diff --git a/tests/test_data/nep/LiCl/inputs/nep.in b/tests/test_data/nep/LiCl/inputs/nep.in new file mode 100644 index 000000000..25171c222 --- /dev/null +++ b/tests/test_data/nep/LiCl/inputs/nep.in @@ -0,0 +1,19 @@ +version 4 +type 2 Li Cl +type_weight 0.5 1.0 +model_type 0 +prediction 0 +cutoff 6 5 +n_max 4 4 +basis_size 8 8 +l_max 4 2 1 +neuron 80 +lambda_1 0 +lambda_e 1.0 +lambda_f 1.0 +lambda_v 0.1 +force_delta 0 +batch 100 +population 60 +generation 100 +zbl 2 diff --git a/tests/test_data/nep/LiCl/inputs/test.xyz b/tests/test_data/nep/LiCl/inputs/test.xyz new file mode 100644 index 000000000..8b7ffc98f --- /dev/null +++ b/tests/test_data/nep/LiCl/inputs/test.xyz @@ -0,0 +1,396 @@ +64 +Lattice="10.67691382 0.0 0.0 0.0 10.67691382 0.0 0.0 0.0 10.67691382" Properties=species:S:1:pos:R:3:forces:R:3 config_type=test data_type=rattled virial="-30.263034374969315 -0.001207135953246153 0.0008900483477503478 -0.001207135953246153 -30.21356903517146 -0.017930156984213033 0.0008900483477503478 -0.017930156984213033 -30.25196224402098" energy=-241.88931973 pbc="T T T" +Li 10.67163462 10.66434133 0.01582372 -0.00979958 -0.00535158 0.00678363 +Li 5.33418614 0.00909289 0.02537678 0.01264760 0.00250027 -0.00326797 +Li 10.66853180 5.33852247 0.01974866 -0.00618423 0.01579657 -0.02432284 +Li 5.33052418 5.34399844 10.67348440 0.00612718 -0.01177545 -0.00767430 +Li 0.01564627 0.00074941 5.35544505 -0.01137081 -0.00276174 -0.02526112 +Li 5.33330466 10.66851995 5.32200464 0.01201153 0.04275224 -0.00515748 +Li 10.65638809 5.33338911 5.34282633 0.01006111 0.01533982 0.00570529 +Li 5.31182089 5.34348563 5.34511493 -0.00200652 -0.02911833 0.00669996 +Li 0.00293626 2.67382391 2.65020561 -0.02398262 -0.00168960 0.01856512 +Li 5.32106411 2.69278055 2.63898396 0.02696012 -0.02750679 0.03632080 +Li 0.01975891 7.99331424 2.69195277 0.00237911 0.01299946 0.00357485 +Li 5.35983295 7.98229695 2.63364145 -0.02624890 0.02745533 0.02652130 +Li 0.03214680 2.70484984 7.97974271 -0.04593000 0.00596401 0.00726564 +Li 5.32631470 2.65116237 8.03056450 0.03692394 0.01043103 -0.03715160 +Li 10.66376659 8.04859567 8.01688321 0.02157722 -0.03702423 -0.00297690 +Li 5.36151072 8.03642377 8.00771611 -0.02811910 -0.00456652 0.00177869 +Li 2.66963845 0.02010452 2.65707193 0.00577507 -0.00830210 0.03393935 +Li 8.02684594 0.00313015 2.67170486 -0.01136941 0.02376345 0.02748491 +Li 2.66656286 5.32457682 2.66017977 -0.00226136 0.01228573 0.02083046 +Li 8.01222594 5.35476675 2.64294926 0.00670024 -0.04107878 0.01467999 +Li 2.66016963 10.66618245 8.04936035 0.00697204 -0.03341668 -0.03499290 +Li 8.02265472 10.67063953 8.01917928 -0.01524119 0.01612075 -0.01940267 +Li 2.66142288 5.30258355 8.03059172 -0.01003169 0.05446943 -0.01850827 +Li 7.98835396 5.32986274 8.01998410 0.01853014 -0.00931884 -0.00736359 +Li 2.65530085 2.67365980 0.00036173 0.00550396 0.00373875 0.01407693 +Li 8.01633633 2.63810824 0.01270905 -0.00075447 0.01925042 0.00507215 +Li 2.67109136 8.00500258 10.67586364 -0.01878721 -0.00486191 -0.01897075 +Li 7.99279812 7.98267683 0.02741276 0.03156353 -0.00012826 -0.02825235 +Li 2.65470657 2.68633607 5.35318336 0.01985225 -0.01213451 -0.02939706 +Li 7.99359771 2.67826796 5.35105951 -0.01688662 -0.01188153 -0.01221330 +Li 2.67794754 8.05598452 5.32210116 -0.02331256 -0.02225771 0.01177464 +Li 7.97878093 8.00618590 5.33611472 0.03543825 0.00772502 -0.00182628 +Cl 2.65688797 10.67688382 10.67184923 0.00045606 -0.00040805 -0.00931335 +Cl 8.01337595 0.02194127 10.67011337 0.00704630 -0.01308435 0.03688417 +Cl 2.65561037 5.34798243 10.66412117 0.02385714 -0.00758308 0.04766630 +Cl 7.99606408 5.35191313 10.67658700 -0.01428553 -0.01128600 -0.01346179 +Cl 2.66691562 0.04359341 5.32407660 0.00640444 -0.04275204 0.04575613 +Cl 7.99948720 0.03626659 5.32055429 0.01910121 -0.08626151 0.00545307 +Cl 2.65813301 5.35005684 5.33346129 0.02801780 -0.05246179 -0.01348614 +Cl 8.01962856 5.33254468 5.34192242 -0.03579835 0.05991586 0.01593493 +Cl 2.69326454 2.66047862 2.66693164 -0.05819961 0.04533473 -0.03504825 +Cl 8.00627804 2.72011036 2.65875953 0.02631583 -0.06537724 -0.03339061 +Cl 2.67209788 8.02737648 2.69217635 0.01165181 -0.02964228 -0.07410191 +Cl 8.02074387 8.00398144 2.68472909 -0.06513185 0.00564797 -0.02554898 +Cl 2.67207556 2.68602847 8.01709578 -0.01330881 -0.04453514 -0.00571675 +Cl 8.00775914 2.67029807 7.98502714 0.00362894 0.01033797 0.05876670 +Cl 2.65623817 8.01519337 8.01402265 0.01820881 0.03426701 0.00744787 +Cl 8.02102446 8.01209824 8.03457240 -0.03878291 -0.00901120 -0.07230491 +Cl 0.01959651 10.66835713 2.68581397 -0.04058780 0.03383558 -0.06301149 +Cl 5.33642445 0.02394971 2.66393292 0.01986689 -0.05325449 -0.04465101 +Cl 10.67179413 5.35030380 2.65893911 0.03391336 -0.01403599 -0.00050359 +Cl 5.32927081 5.31349482 2.63205924 -0.00946221 0.07584786 0.03213188 +Cl 0.00098900 10.66474257 7.99023651 0.00852684 0.03223032 0.03066578 +Cl 5.35990192 10.63576371 7.99713743 -0.04392822 0.05968944 0.02995308 +Cl 0.01844885 5.34264963 8.02645527 -0.03096953 -0.03881396 -0.03761888 +Cl 5.31211675 5.32503090 8.00882908 0.04275510 0.02386405 -0.00528594 +Cl 10.66472196 2.67696420 0.00432928 0.03570185 -0.01997714 0.00239189 +Cl 5.32821860 2.65741936 0.00148826 -0.00371355 -0.00146745 -0.04486491 +Cl 10.63886269 7.99154945 0.00360816 0.05701412 0.05290662 0.01721793 +Cl 5.34731629 8.01540328 10.66263121 -0.01422900 -0.00862655 0.05617633 +Cl 10.66785061 2.67112948 5.31589414 0.04541846 0.02635611 0.04391863 +Cl 5.36909528 2.64653350 5.32708012 -0.07246893 0.07004817 0.03420338 +Cl 0.00397405 8.02191246 5.32421060 -0.01831214 -0.00853847 0.02630137 +Cl 5.31218006 8.01793926 5.31483733 0.06455648 -0.03058267 0.02310478 +64 +Lattice="9.91427712 0.0 0.0 0.0 9.91427712 0.0 0.0 0.0 9.91427712" Properties=species:S:1:pos:R:3:forces:R:3 config_type=test data_type=rattled virial="15.39594498357068 -0.005517146711793544 0.002783413751335022 -0.005517146711793544 15.42113630129463 -0.005560842451467488 0.002783413751335022 -0.005560842451467488 15.415348762864129" energy=-243.87617308 pbc="T T T" +Li 0.00169147 9.89845611 9.90411221 0.00905203 0.04630908 0.05600880 +Li 4.99385311 9.91364608 9.91330959 -0.05471834 -0.01758657 -0.02416411 +Li 0.02979330 4.96916398 9.89738161 -0.05572727 -0.02143041 0.00413855 +Li 4.96708258 4.94919455 0.01122713 0.00752332 0.02186018 -0.02213442 +Li 9.89201620 9.89512105 4.95350478 0.02442777 0.05250653 0.01740802 +Li 4.94193849 9.88004253 4.93258704 0.03688132 0.08208329 0.06707936 +Li 9.90863401 4.94280331 4.95305735 0.02929751 0.01813360 -0.00018644 +Li 4.95700620 4.97792285 4.95510028 0.00708832 -0.05845070 -0.01510183 +Li 0.00394093 2.50801885 2.47508639 -0.03521811 -0.09672681 0.00160565 +Li 4.92677291 2.48164122 2.49276405 0.06115432 -0.00676453 -0.01863759 +Li 0.04036876 7.42084971 2.46306196 -0.12653725 0.02207785 0.02003827 +Li 4.94846337 7.43791406 2.50852616 0.03342132 -0.03190213 -0.07765861 +Li 9.91414883 2.47873981 7.43437179 0.00227514 -0.01292415 0.02079343 +Li 4.93758860 2.48337126 7.43150498 0.03779825 -0.00009024 0.00155617 +Li 9.88959275 7.42571246 7.42825696 0.06112745 0.01367257 0.03497649 +Li 4.95152341 7.41309090 7.41920761 -0.00020795 0.08438732 0.06157105 +Li 2.47983285 9.89841160 2.46115148 -0.01587881 0.03669540 0.01420891 +Li 7.42891825 0.01489670 2.47670113 0.05223429 -0.03034729 -0.00549745 +Li 2.47860249 4.93210382 2.46240792 0.01296470 0.02154954 0.00148990 +Li 7.44472408 4.94690336 2.47983712 -0.02609970 0.01489888 -0.02534150 +Li 2.47055101 9.89412546 7.43410232 0.01429255 0.01898772 0.01344752 +Li 7.44059003 0.01250865 7.41111964 -0.02662713 0.01232515 0.02496122 +Li 2.49135989 4.98158518 7.43009101 -0.01120556 -0.04024800 -0.02123008 +Li 7.44190387 4.97434281 7.45682466 0.00631551 -0.01892941 -0.01155620 +Li 2.49549741 2.46923727 9.89998668 -0.05661233 0.00900272 0.01471817 +Li 7.43099459 2.45863345 9.88589562 0.01231091 0.02639029 0.09028896 +Li 2.48327152 7.43902020 0.02031515 0.00262335 0.01149796 -0.05516905 +Li 7.41035039 7.44278891 9.91304517 0.03270874 -0.03468824 0.03753893 +Li 2.48063680 2.46212249 4.96272040 -0.00233471 0.04254352 -0.00116981 +Li 7.41724250 2.49538032 4.95142526 0.04113793 -0.05287431 0.02196797 +Li 2.46909421 7.43912767 4.93453014 -0.00496391 -0.00856816 0.07692575 +Li 7.44196890 7.41226583 4.95776038 0.00014824 0.04332455 -0.00979285 +Cl 2.48888152 9.90474008 9.91127309 -0.00302029 0.02089669 0.04011405 +Cl 7.44188255 9.89686002 9.90320535 -0.02408164 0.07016146 0.05265856 +Cl 2.48829757 4.98204114 9.89668513 -0.01965288 -0.08877586 0.05995347 +Cl 7.43575553 4.94740879 0.00778945 0.02805608 0.04719613 -0.02832450 +Cl 2.47769365 0.01876505 4.96113005 -0.01354984 -0.06435091 -0.03137699 +Cl 7.43658377 9.90917137 4.94783857 -0.01905515 0.00048735 0.06017009 +Cl 2.50308372 4.95210766 4.92901136 -0.08253430 -0.00382008 0.07047988 +Cl 7.43310574 4.94437095 4.95148623 0.01231787 0.09084169 0.05135776 +Cl 2.46666788 2.48005920 2.46640337 0.03985908 -0.04664251 0.03153093 +Cl 7.43512538 2.47502671 2.48567375 -0.01763727 -0.01230947 -0.05726201 +Cl 2.46110974 7.42719812 2.48333775 0.08752197 0.00335720 -0.00635630 +Cl 7.42096610 7.43528410 2.48297043 0.07200223 -0.03195739 0.01521051 +Cl 2.47430535 2.48498074 7.44709032 0.00559788 0.01921427 -0.05802245 +Cl 7.44972415 2.48388680 7.47398835 -0.07000580 -0.00413228 -0.15572478 +Cl 2.48339486 7.42066520 7.45224466 -0.02685315 0.05900229 -0.09009046 +Cl 7.44328730 7.46867172 7.45381448 -0.06009155 -0.11478430 -0.09778417 +Cl 0.00113598 9.89104182 2.49362262 0.00810985 0.06516379 -0.05838927 +Cl 4.98009715 9.89928891 2.48724080 -0.12080970 0.04541808 -0.03994283 +Cl 9.90610072 4.93914355 2.47233875 0.04912948 0.11273536 0.01964567 +Cl 4.96367574 4.94952608 2.46443955 -0.03479826 0.03350425 0.04624449 +Cl 0.00077540 9.90894443 7.47052966 0.02071851 0.03772136 -0.14373679 +Cl 4.93987612 0.02424269 7.42784641 0.06039993 -0.08244238 -0.00553483 +Cl 0.00385596 4.94697960 7.41773891 -0.00562294 0.05075386 0.03674607 +Cl 4.97434578 4.98029147 7.43192217 -0.01851174 -0.09739833 0.00302123 +Cl 9.90623248 2.48619604 0.01032463 0.06310522 -0.03005545 -0.01764761 +Cl 4.94200650 2.47399682 0.00303764 0.05149388 0.00559192 0.00618309 +Cl 9.91215318 7.44809137 9.90254665 0.00066763 -0.09210037 0.05433430 +Cl 4.95639737 7.43306975 9.90971507 -0.00603373 0.01850159 0.03657834 +Cl 9.89969768 2.48391000 4.96071970 0.04727885 -0.04718012 0.00002757 +Cl 4.98408923 2.48483768 4.95459357 -0.11188678 -0.01935912 0.02060411 +Cl 0.01026475 7.44811962 4.98489160 -0.03016656 -0.09125297 -0.09235494 +Cl 4.93958206 7.43421812 4.96390803 0.04940118 -0.00070094 -0.01539538 +64 +Lattice="10.16848936 0.0 0.0 0.0 10.16848936 0.0 0.0 0.0 10.16848936" Properties=species:S:1:pos:R:3:forces:R:3 config_type=test data_type=rattled virial="-2.9335042055986276 0.0013090299296457703 -0.0063037407367714385 0.0013090299296457703 -2.957605637375989 -0.0038597863992641326 -0.0063037407367714385 -0.0038597863992641326 -3.04378840877131" energy=-244.36025809 pbc="T T T" +Li 10.15163804 0.00612031 0.01687796 0.01693666 0.00554592 -0.01504661 +Li 5.06353838 10.16711814 0.01212084 0.01467969 -0.00208891 -0.02349894 +Li 0.00896790 5.10286756 10.15614268 -0.03858632 -0.02497850 -0.00193368 +Li 5.08205317 5.09518272 10.13001881 0.00929287 -0.00930592 0.06158816 +Li 10.14898244 10.16285368 5.10525298 0.02448909 0.00524404 -0.01380898 +Li 5.11003339 0.00394222 5.09023778 -0.05678826 -0.01621257 0.01396880 +Li 10.15895457 5.06779572 5.07963124 -0.00168823 0.01791382 0.00613767 +Li 5.08100632 5.10662797 5.09254969 0.01360027 -0.02855823 -0.04208215 +Li 0.04532696 2.54798447 2.53238754 -0.10686641 -0.01497803 0.00418320 +Li 5.06380693 2.52994120 2.54122690 0.04948243 0.05493963 0.00723392 +Li 10.15794728 7.58953757 2.55793180 -0.00510828 0.05948995 -0.00923629 +Li 5.07955253 7.61408826 2.52436541 0.00875163 -0.01342617 0.03386853 +Li 0.01694833 2.54616360 7.61716027 -0.03068706 -0.00922095 0.00872543 +Li 5.08735532 2.55159480 7.63429926 -0.01922828 -0.01853409 -0.01447237 +Li 10.14919943 7.63658706 7.62068477 0.02192690 -0.00293514 0.00080373 +Li 5.08895422 7.63603085 7.61788030 -0.03247593 -0.00551224 0.00704133 +Li 2.53808026 10.15949035 2.54254088 -0.03265556 0.00372677 0.00420187 +Li 7.63380791 10.14618824 2.54266086 -0.01478615 0.03583624 -0.00099517 +Li 2.54598850 5.08464949 2.53165073 0.02652069 0.02093341 0.01273080 +Li 7.64501806 5.07316957 2.51747423 -0.05261007 0.00960706 0.03636687 +Li 2.55089775 10.16296553 7.62790399 -0.00782000 0.00346781 -0.00543349 +Li 7.62770570 0.00222985 7.61671306 -0.00806495 -0.00068380 0.02000553 +Li 2.52545110 5.08435643 7.58582434 0.01971874 -0.00094581 0.01738290 +Li 7.60844374 5.10116983 7.63065914 0.01154591 -0.02661974 -0.01093250 +Li 2.53570063 2.57372631 0.01854580 -0.01511612 -0.04840258 -0.04890985 +Li 7.59481105 2.51725174 0.01756627 0.03760748 0.04085018 -0.01246864 +Li 2.56576998 7.62721283 0.00977049 -0.03381678 -0.00201508 -0.03452482 +Li 7.65260132 7.64383547 0.01362201 -0.05349697 -0.04081782 -0.01333925 +Li 2.54726444 2.51282052 5.07159528 -0.00443831 0.04479522 0.04226383 +Li 7.60243121 2.52638650 5.09691096 0.01925551 0.03744766 -0.02488670 +Li 2.53651401 7.64846223 5.07018959 0.01486413 -0.02478871 0.02770867 +Li 7.61246588 7.63388519 5.09371592 0.00168069 -0.04917462 -0.01944021 +Cl 2.53740996 10.15152425 10.15092594 -0.01787830 0.05992182 0.08877715 +Cl 7.62922935 10.14869711 10.15377739 -0.05809919 0.04954684 0.06371026 +Cl 2.53047942 5.06856833 10.16101806 -0.00363146 0.06694072 0.01242829 +Cl 7.60659683 5.09373534 0.01540302 0.06712354 -0.00255663 -0.08724682 +Cl 2.55000546 0.01947642 5.09160148 -0.02126360 -0.05377986 -0.02605103 +Cl 7.59750417 10.12404472 5.09428525 0.05513731 0.12517580 -0.02780658 +Cl 2.57537411 5.08399576 5.05547579 -0.11328805 -0.01823426 0.05698569 +Cl 7.59905608 5.10591160 5.07706807 0.08682479 -0.06835532 0.03261960 +Cl 2.51922585 2.55232357 2.55122741 0.02879039 -0.04404847 -0.05702755 +Cl 7.63331067 2.56257615 2.53085403 -0.01729253 -0.09677460 0.03955155 +Cl 2.51564959 7.64477605 2.53227945 0.05087464 -0.03468124 0.00146380 +Cl 7.63389913 7.63180920 2.55048236 -0.05156043 0.00131939 -0.01219355 +Cl 2.52692482 2.52566993 7.63607854 0.07003496 0.05714654 -0.03700905 +Cl 7.60387341 2.52626956 7.63816999 0.02194673 0.04841342 -0.04503879 +Cl 2.53994964 7.63052847 7.62741895 -0.01997053 -0.02864482 0.00337369 +Cl 7.58959176 7.63158335 7.60557988 0.11460373 -0.02784468 0.07021517 +Cl 10.13579502 10.16410847 2.58416264 0.08017656 0.03021738 -0.09901880 +Cl 5.04431811 0.00957119 2.55303913 0.09781209 -0.04694638 -0.05665441 +Cl 0.00591471 5.09575297 2.54336157 -0.00074586 -0.03671990 -0.01926837 +Cl 5.08472504 5.09962289 2.54368697 -0.03600927 -0.02173473 -0.03105124 +Cl 0.01202749 0.01607974 7.61740177 -0.06750937 -0.06505188 0.00568775 +Cl 5.08190461 10.16640797 7.63730730 -0.00802607 0.02827376 0.00264012 +Cl 0.01133675 5.07314018 7.61612928 -0.06294928 0.05511930 0.00138887 +Cl 5.06999537 5.07870794 7.61677763 0.00594327 -0.01576141 0.02567993 +Cl 10.13594175 2.54448977 10.13760339 0.07325142 -0.01136897 0.10518398 +Cl 5.08425210 2.56975867 0.01505730 -0.04843789 -0.09167112 -0.01692200 +Cl 10.12745798 7.63970879 10.16410064 0.10897051 -0.03494697 -0.01196477 +Cl 5.09153478 7.60143460 10.16599961 -0.03458141 0.08263879 0.01675240 +Cl 10.14632012 2.54564003 5.08662360 0.01684806 -0.00130501 -0.00884605 +Cl 5.09496135 2.53591987 5.05996040 -0.02884315 -0.00151782 0.06316083 +Cl 0.00750475 7.62083180 5.08644768 -0.01170430 -0.00329961 0.02711784 +Cl 5.08150997 7.60542380 5.10822503 -0.05266634 0.09993116 -0.09383950 +64 +Lattice="10.67691382 0.0 0.0 0.0 10.67691382 0.0 0.0 0.0 10.67691382" Properties=species:S:1:pos:R:3:forces:R:3 config_type=test data_type=rattled virial="-30.337511355667367 0.0013571258354433064 0.001576116836967685 0.0013571258354433064 -30.32893086934382 -0.0009759673898719951 0.001576116836967685 -0.0009759673898719951 -30.329259952189595" energy=-241.91300708 pbc="T T T" +Li 10.66040325 0.00298751 0.00836098 0.00955166 -0.01302145 -0.00944215 +Li 5.34360863 0.00541853 0.00446498 -0.01223143 -0.00942462 0.00725955 +Li 0.00010997 5.32939947 0.01120393 0.00569214 0.02166640 -0.00952854 +Li 5.33875426 5.34893619 0.00253086 -0.01463424 0.00483376 -0.00701189 +Li 0.00184881 10.67473584 5.34417899 -0.00558010 -0.00303038 0.00686374 +Li 5.34061247 10.66973658 5.34284299 0.00208595 0.04352573 -0.01414387 +Li 10.65471726 5.32868188 5.34115454 0.01721041 0.01582360 -0.00530620 +Li 5.34003869 5.34971358 5.35212955 -0.01248775 -0.04117246 0.00263757 +Li 0.00360837 2.67489864 2.65912030 0.00152334 -0.00026623 0.00391272 +Li 5.33772223 2.68649772 2.64251855 -0.00689535 -0.02046126 0.04299956 +Li 0.00606032 8.01768857 2.68986565 0.00356014 -0.00717291 -0.01176181 +Li 5.35470845 7.99650503 2.66393730 -0.01434999 0.01447888 -0.00673282 +Li 0.00305851 2.69072098 7.99073181 -0.01661391 -0.01801514 0.01080025 +Li 5.33392477 2.66847691 8.02823543 0.01094096 0.00709842 -0.04216884 +Li 0.00202135 8.02052040 8.01734466 0.00620175 -0.00094676 0.01064506 +Li 5.34486018 8.01811820 8.01320554 -0.01677669 -0.00463993 0.01666441 +Li 2.65880811 0.00577247 2.67132882 0.01141723 0.00365605 0.00175725 +Li 8.00707091 10.66952006 2.67696676 -0.00698473 0.00481481 0.01130534 +Li 2.66624767 5.34727722 2.66174490 -0.00472363 -0.00042255 0.00863523 +Li 8.00376715 5.31841602 2.65242993 0.00743213 0.00463420 0.00883173 +Li 2.66596580 0.00635276 8.02018152 -0.01091140 -0.01580849 -0.00275465 +Li 7.99585342 0.00287294 8.02895057 0.01765386 0.00784826 -0.01624109 +Li 2.67445331 5.32685335 7.99912526 -0.00034810 0.02048147 0.00818204 +Li 8.01151646 5.33699545 8.02474643 0.00271087 -0.00523816 -0.00838566 +Li 2.66102431 2.66554097 0.00416506 0.00204338 0.00050502 0.00375473 +Li 8.01132117 2.66307332 10.67611049 0.00632236 0.00137121 -0.00580854 +Li 2.65874821 8.00895506 0.00459695 -0.00399595 -0.00451740 -0.01358531 +Li 8.00571270 7.99679972 0.00857004 0.01682283 0.00022292 -0.00839963 +Li 2.64618308 2.66842854 5.35273226 0.03995337 -0.00383537 -0.01730786 +Li 8.02071942 2.66696847 5.33271988 -0.03780839 -0.01371962 0.00984748 +Li 2.66485936 8.01254592 5.33159849 -0.01436615 -0.00462138 0.00450556 +Li 7.98756376 7.99333965 5.33974956 0.02440132 0.01083949 -0.00273652 +Cl 2.66434868 10.66851867 10.67514978 0.00833864 0.02037059 0.00046742 +Cl 8.01817426 0.00456684 0.00084668 -0.03159177 0.00840569 0.01462176 +Cl 2.67567453 5.35081234 10.66249070 -0.02303920 -0.03845263 0.03402943 +Cl 8.00934274 5.34468913 10.67335307 -0.01003436 -0.02540044 0.00629209 +Cl 2.66407417 0.01678176 5.34399641 -0.00514229 -0.03056604 0.00590836 +Cl 8.00359376 0.02223777 5.33167045 0.01033273 -0.06344139 -0.00319275 +Cl 2.66541658 5.33439466 5.32805461 0.00715817 -0.00331307 0.02133474 +Cl 8.00746040 5.33918070 5.34374604 -0.00597503 0.02852553 -0.00431999 +Cl 2.67627532 2.65172728 2.67026582 -0.02713670 0.03026554 -0.03071958 +Cl 8.01304347 2.68443932 2.67305848 0.00293478 -0.00554184 -0.03162698 +Cl 2.65690676 8.00244802 2.67633309 0.02341877 0.00853557 -0.01163508 +Cl 8.01326608 8.00503418 2.66839939 -0.03316677 0.00137919 0.00920843 +Cl 2.67605090 2.66702047 8.00989015 -0.02138890 0.00047389 0.00461514 +Cl 8.01270031 2.66662147 7.99207059 -0.00682240 0.01736375 0.04638747 +Cl 2.66227084 8.01104176 8.02495324 0.00492079 0.00773165 -0.04126507 +Cl 8.01913529 8.01011554 8.03347470 -0.03553600 -0.00668294 -0.05642177 +Cl 0.00657121 10.66806063 2.66106457 -0.01611971 0.01896978 0.00893412 +Cl 5.33787427 0.00794480 2.67153947 0.01379688 -0.02958941 -0.03349989 +Cl 0.00887166 5.33679900 2.67438028 -0.01314048 -0.02166437 -0.01917350 +Cl 5.33632847 5.33428021 2.65042865 0.00965130 0.01533364 0.02101330 +Cl 10.66881421 0.00724333 8.00727644 0.01331666 -0.01121260 -0.00339058 +Cl 5.35032003 10.66739845 8.01773426 -0.00929183 0.00342378 0.00652131 +Cl 0.00083856 5.34142637 8.01493435 -0.00299879 -0.02583717 -0.02497954 +Cl 5.32608952 5.32880530 8.00061949 0.02663112 0.02392873 -0.00215380 +Cl 10.66588564 2.66591263 10.67128826 0.02137059 0.01720729 0.01852334 +Cl 5.33483776 2.67665339 10.67425698 0.01532034 -0.01886597 -0.00297151 +Cl 10.66089920 7.99859675 0.00023970 0.02028503 0.01249277 0.00945040 +Cl 5.32821102 7.99329961 10.66826712 0.03072623 0.02487853 0.02654717 +Cl 10.66881730 2.66135402 5.33301339 0.02058156 0.02494285 0.00888881 +Cl 5.34615625 2.65715767 5.33948563 -0.01496180 0.02962710 0.00229366 +Cl 0.00483440 8.00513017 5.32524925 -0.01867490 0.01223323 0.02672307 +Cl 5.32155269 8.01787071 5.33062272 0.03942143 -0.02100729 0.01630318 +64 +Lattice="10.16848936 0.0 0.0 0.0 10.16848936 0.0 0.0 0.0 10.16848936" Properties=species:S:1:pos:R:3:forces:R:3 config_type=test data_type=rattled virial="-3.011610209304302 -0.002094765504833796 -0.001788540331695222 -0.002094765504833796 -3.0396842079075 -0.00031511714788576197 -0.001788540331695222 -0.00031511714788576197 -3.0631897723793124" energy=-244.37841023 pbc="T T T" +Li 10.14825864 0.01666849 0.00128967 0.03873456 -0.02257359 -0.00297603 +Li 5.07049434 10.15862399 0.00696481 -0.00491893 0.00588317 -0.02987542 +Li 10.16372857 5.10822360 10.16688294 -0.01059802 -0.02420954 -0.02229086 +Li 5.08236646 5.08984721 10.14449600 -0.01081871 0.00317662 0.04312385 +Li 10.15668100 10.16278728 5.09698946 0.02422281 0.02168248 -0.00695394 +Li 5.10993801 10.16756769 5.07943793 -0.04897440 -0.00791595 0.02454957 +Li 10.16274528 5.07748975 5.07084709 -0.01647415 -0.00452357 0.02578838 +Li 5.08523052 5.08252234 5.09895330 0.02282127 0.00282898 -0.04053756 +Li 0.03186540 2.54847714 2.53497948 -0.07708887 -0.01986704 0.01237405 +Li 5.05713701 2.54197266 2.52396254 0.04924650 0.02591929 0.02953868 +Li 10.15422571 7.60219611 2.54297141 0.00246488 0.04349027 -0.00815209 +Li 5.07742335 7.61742068 2.54334632 0.00490397 -0.01320373 0.00885759 +Li 0.00552139 2.55559600 7.63253258 -0.00002154 -0.01163941 -0.01990242 +Li 5.08547995 2.56323426 7.62578548 -0.02129571 -0.04251616 -0.00341245 +Li 10.15443051 7.64186593 7.60867832 0.01392767 -0.00898862 0.02873623 +Li 5.07882915 7.62873984 7.61227390 -0.00375939 0.01669575 0.01372745 +Li 2.54235164 10.16044883 2.55535449 -0.02931299 -0.00506148 -0.01282906 +Li 7.63164192 10.15276328 2.53751693 -0.01098521 0.02581035 0.01527570 +Li 2.53969604 5.08539840 2.54769396 0.02139209 0.01237437 -0.01911878 +Li 7.63677854 5.07718317 2.51723872 -0.04826505 0.00168882 0.04318905 +Li 2.55666053 10.15481101 7.62667950 -0.00338196 0.03418430 0.00239720 +Li 7.63077343 0.00582380 7.63631434 -0.01495562 -0.00425857 -0.00728496 +Li 2.52954941 5.09332311 7.59045822 0.00132635 -0.01569844 0.04216582 +Li 7.61700662 5.10011739 7.62382297 0.01126900 -0.01538542 -0.01012179 +Li 2.53600508 2.55962078 0.01585827 -0.00827296 -0.02692045 -0.05143516 +Li 7.60012103 2.53433531 0.03197695 0.02452185 0.01857174 -0.02999892 +Li 2.56701856 7.63646118 0.00730321 -0.03570277 -0.01211637 -0.02386981 +Li 7.65249129 7.64798960 0.02208270 -0.04396209 -0.04460124 -0.03022732 +Li 2.54850378 2.53332721 5.07879630 -0.00902003 0.00154949 0.04824274 +Li 7.60270911 2.52622696 5.09301846 0.02850542 0.03362231 -0.01187671 +Li 2.52816202 7.63750314 5.07638027 0.03241430 -0.00022588 0.01912662 +Li 7.62983773 7.63582199 5.08913705 -0.02315021 -0.04602503 -0.00808697 +Cl 2.54436449 10.15052255 10.14872538 -0.02719993 0.05638437 0.09801517 +Cl 7.62413209 10.14873809 0.00614360 -0.02877691 0.06690811 0.00206849 +Cl 2.52004228 5.08212892 10.15463276 0.02557614 0.02046573 0.04891297 +Cl 7.60364238 5.08518049 0.00887546 0.06412595 0.00476752 -0.06456241 +Cl 2.56567480 0.01355653 5.10153437 -0.06599291 -0.04176303 -0.06998651 +Cl 7.60429377 10.13289456 5.09179977 0.05726364 0.10120417 -0.03304123 +Cl 2.57162184 5.08124487 5.07640427 -0.10127586 0.00524614 -0.00131586 +Cl 7.60957864 5.09560400 5.07677481 0.04720324 -0.03111807 0.03873245 +Cl 2.52536497 2.53802454 2.55562477 0.00265499 0.01957832 -0.05294380 +Cl 7.63290780 2.55242332 2.54333442 -0.01837696 -0.07356137 -0.00010767 +Cl 2.51572759 7.62874268 2.53314956 0.05225205 -0.01670420 0.02688231 +Cl 7.62851369 7.62805926 2.54354471 -0.03783337 0.01063723 0.01245098 +Cl 2.53786978 2.52750026 7.63720378 0.02944824 0.06622230 -0.03441130 +Cl 7.61447863 2.52843484 7.63539318 0.00399217 0.03550950 -0.01290143 +Cl 2.53565752 7.64938106 7.63109232 -0.00077901 -0.08969851 -0.02050893 +Cl 7.61149916 7.64188159 7.60632188 0.04765725 -0.04258518 0.07034070 +Cl 10.15100322 10.16214575 2.56044179 0.04798847 0.02729977 -0.03014441 +Cl 5.04545383 0.01040053 2.53725651 0.09563354 -0.04123549 0.00018094 +Cl 10.14675035 5.09239788 2.54476228 0.07262437 -0.03759185 -0.01875465 +Cl 5.09107058 5.08422465 2.54707307 -0.06120639 0.00799506 -0.03384088 +Cl 0.02444423 0.01293381 7.62314493 -0.10245642 -0.04391538 -0.00995203 +Cl 5.07685849 0.00002878 7.62470010 0.04408765 0.01552041 0.03114273 +Cl 0.00443539 5.08474497 7.61364116 -0.03973208 0.02960901 0.01263976 +Cl 5.06854199 5.08113363 7.62335176 0.02569279 0.01089372 0.01464204 +Cl 10.15268295 2.53542395 10.13996949 0.02132401 0.02413527 0.10677532 +Cl 5.07504870 2.56427805 0.00943127 -0.00681113 -0.06778871 -0.00949542 +Cl 10.14079070 7.62547046 0.00247023 0.05661052 0.01112632 -0.02544290 +Cl 5.09343537 7.61359682 0.00185707 -0.02642612 0.02979844 0.00277783 +Cl 10.15543434 2.55382790 5.09030215 0.01424622 -0.03489232 -0.01926089 +Cl 5.09340151 2.54513120 5.07264508 -0.01872490 -0.02066615 0.02136526 +Cl 0.00274295 7.61929626 5.08428698 0.00988126 0.01616034 0.00144582 +Cl 5.08292461 7.60770774 5.09889930 -0.03746260 0.06031107 -0.06984511 +64 +Lattice="10.42270159 0.0 0.0 0.0 10.42270159 0.0 0.0 0.0 10.42270159" Properties=species:S:1:pos:R:3:forces:R:3 config_type=test data_type=rattled virial="-18.103834035138526 -0.0019932263746301614 0.0006956116238524942 -0.0019932263746301614 -18.093318273124314 -0.0022159264020852943 0.0006956116238524942 -0.0022159264020852943 -18.115369271844475" energy=-243.63816253 pbc="T T T" +Li 10.40733801 10.41428682 0.01060062 0.03115830 0.00453354 0.00475949 +Li 5.21144439 0.01673625 0.00586454 -0.02034712 -0.03571102 -0.00507890 +Li 10.42225466 5.21425373 0.00270042 -0.01132787 -0.00534047 -0.00120156 +Li 5.20148143 5.20347332 10.41257041 0.01124426 0.02276834 0.00909787 +Li 0.00395771 10.41840431 5.20124901 -0.00710468 -0.02269139 0.00290056 +Li 5.21863512 10.41713493 5.22301786 0.00192515 -0.00071459 -0.00676875 +Li 10.41670249 5.18330424 5.22056947 -0.00848403 0.04617029 -0.00999436 +Li 5.18715616 5.18783760 5.20962563 0.02997668 0.02308231 -0.00663302 +Li 0.01349563 2.61170608 2.60385382 0.00248760 -0.01217402 -0.00945654 +Li 5.21951604 2.60405581 2.58727328 -0.01756206 0.01260367 0.03541386 +Li 10.41946107 7.80293095 2.60149308 0.00098518 0.01635418 0.02190841 +Li 5.21504356 7.82577313 2.60639936 -0.00126970 -0.02120356 0.00803603 +Li 0.01577955 2.60286815 7.81267597 -0.00971888 0.00367562 0.01415070 +Li 5.23182776 2.60701044 7.82535987 -0.01908898 0.00439756 -0.03052868 +Li 0.01687613 7.83201331 7.82771394 -0.03365116 -0.01018313 -0.02894459 +Li 5.21299727 7.82770383 7.82640350 0.01584503 -0.01373226 -0.02469455 +Li 2.60474475 10.40193165 2.62838771 -0.00302267 0.00676363 -0.02239620 +Li 7.81148246 0.02250147 2.59797531 0.01292782 -0.03339711 0.02798762 +Li 2.59923594 5.21286240 2.61135911 0.01798880 -0.00003152 -0.00395361 +Li 7.81821344 5.20891907 2.60702097 -0.01411584 0.01749932 0.00562087 +Li 2.59900987 10.41369398 7.82811376 0.00719162 0.01077502 -0.00493369 +Li 7.82157695 10.42240506 7.81773514 -0.00169071 -0.01368896 -0.01573514 +Li 2.59962981 5.20923634 7.81319345 0.00997156 -0.00055993 -0.00639976 +Li 7.82059993 5.20489477 7.81420008 -0.01030229 0.02576869 -0.00448375 +Li 2.61498527 2.61122215 10.41033912 -0.02351508 -0.01685784 0.01989662 +Li 7.82930622 2.59211838 10.41716213 0.00508613 0.02394565 0.00599286 +Li 2.61587495 7.79735386 10.39177504 -0.00335767 0.02852762 0.03678682 +Li 7.81340066 7.81384873 10.41739998 -0.00238207 -0.00957380 0.00386505 +Li 2.60186131 2.59877348 5.21536635 0.02483795 0.00389197 -0.01599204 +Li 7.83367969 2.60749624 5.21555854 -0.03098264 0.00249802 -0.00539916 +Li 2.60859990 7.80369337 5.21338645 -0.00089687 0.01145255 -0.02330325 +Li 7.81530645 7.81936932 5.21235533 0.00638360 -0.00329389 -0.00133761 +Cl 2.60167318 10.39405876 0.00954813 0.00425747 0.04936127 -0.02976317 +Cl 7.82119715 10.42024673 0.00012236 -0.01339646 0.02493345 0.00362378 +Cl 2.59919112 5.22309645 10.40856768 -0.00180838 -0.00971979 -0.00707996 +Cl 7.81334239 5.22315992 10.41919717 -0.01034218 -0.04126420 0.01274308 +Cl 2.61201907 0.00097390 5.21419254 -0.00399703 0.02597270 -0.00956041 +Cl 7.83030940 0.00288886 5.23284689 -0.02705888 0.01940445 -0.03027176 +Cl 2.62490080 5.21159344 5.21021410 -0.06940301 -0.01210988 0.00782471 +Cl 7.81831829 5.23414462 5.20758215 0.00691174 -0.06198972 0.00517818 +Cl 2.60194209 2.61993261 2.59536088 0.01598102 -0.04065550 0.01068177 +Cl 7.81219464 2.60488442 2.62509977 0.00508103 -0.00619374 -0.05821246 +Cl 2.62163464 7.81575963 2.60968897 -0.03259319 -0.01795145 -0.00555955 +Cl 7.81885611 7.82550204 2.61632385 -0.01310157 -0.01484830 -0.04067064 +Cl 2.59924730 2.61641901 7.81316813 -0.00090352 -0.02607304 0.01035072 +Cl 7.80840318 2.61114836 7.82182970 0.02438258 -0.00502336 0.00344938 +Cl 2.60058922 7.83337451 7.78171033 -0.01069921 -0.03761351 0.06863831 +Cl 7.82609842 7.82218230 7.81064667 -0.01517901 0.00164052 0.02995113 +Cl 0.00774334 10.41138994 2.61793124 -0.01625954 0.03753251 -0.01896764 +Cl 5.22108695 10.41091716 2.60648701 -0.00667969 0.03602818 -0.00788111 +Cl 0.00284404 5.19009891 2.59507353 -0.00440358 0.04691573 0.01723681 +Cl 5.19878070 5.20480190 2.59721842 0.03039442 0.00231343 -0.01725039 +Cl 0.00369568 0.00485510 7.81216828 0.00246101 0.01196963 0.02179715 +Cl 5.21153194 0.00108511 7.81865026 -0.00204421 0.01031745 0.00485620 +Cl 10.40742472 5.21085040 7.82202857 0.04062081 -0.00161877 -0.01356553 +Cl 5.19965152 5.21011570 7.80734840 0.01771098 -0.00441281 0.02946933 +Cl 0.00411134 2.61035196 0.00631595 -0.01877479 -0.02553319 -0.01988609 +Cl 5.20069473 2.59087068 10.41936851 0.02229521 0.02139501 0.00049465 +Cl 10.40281799 7.82548911 0.01841097 0.04480831 -0.02371146 -0.04590308 +Cl 5.19636764 7.80376330 10.39973652 0.03392715 0.02545983 0.02219216 +Cl 10.41490312 2.61385878 5.19507366 0.02584271 -0.00544391 0.04546173 +Cl 5.21375719 2.62000432 5.20728928 -0.00059903 -0.04547593 0.01007702 +Cl 10.42019754 7.81729895 5.20425012 0.02749224 -0.01920374 0.00752547 +Cl 5.21989022 7.81360557 5.20331104 -0.01411276 0.02004362 0.02383865 diff --git a/tests/test_data/nep/LiCl/inputs/train.xyz b/tests/test_data/nep/LiCl/inputs/train.xyz new file mode 100644 index 000000000..309d55670 --- /dev/null +++ b/tests/test_data/nep/LiCl/inputs/train.xyz @@ -0,0 +1,528 @@ +64 +Lattice="10.42270159 0.0 0.0 0.0 10.42270159 0.0 0.0 0.0 10.42270159" Properties=species:S:1:pos:R:3:forces:R:3 config_type=test data_type=rattled virial="-17.969397385940137 0.0004251815806758506 0.003901013618364103 0.0004251815806758506 -17.966126720887416 -0.015537745510247213 0.003901013618364103 -0.015537745510247213 -18.025356681088265" energy=-243.60764884 pbc="T T T" +Li 0.00340218 10.41852844 0.00828917 0.02330814 -0.00620376 0.01964523 +Li 5.24598783 0.02832619 10.41390733 -0.04599417 -0.04816409 0.01153241 +Li 0.02272993 5.20474624 0.00487407 -0.01970765 0.00698609 -0.00383069 +Li 5.21127221 5.17828811 10.41163258 0.00186340 0.03160859 0.01068406 +Li 0.01991747 10.39380194 5.20663275 -0.00991191 0.01371881 -0.01795772 +Li 5.22805234 10.40368704 5.20991403 -0.01079408 0.00074069 0.00069748 +Li 10.40426477 5.18052597 5.24110000 0.02410278 0.02882553 -0.02475795 +Li 5.21005963 5.18304503 5.20770347 -0.00636808 0.02861382 0.00032432 +Li 10.40264216 2.61115795 2.60300854 0.04123054 -0.03345293 0.01394323 +Li 5.21571488 2.58485584 2.58497873 -0.02251938 0.02438432 0.04435364 +Li 10.40216741 7.79454651 2.59873450 0.03081313 0.03967793 0.02443647 +Li 5.20279824 7.83008876 2.57901454 -0.00957088 -0.03073398 0.04752122 +Li 0.03224138 2.60189050 7.81595932 -0.02107146 0.00249553 -0.01368508 +Li 5.21834266 2.58948415 7.82080870 -0.00109618 0.02875287 -0.03581051 +Li 0.00492827 7.84878656 7.83588618 -0.00894312 -0.02017588 -0.03879184 +Li 5.22197924 7.81858209 7.83262033 -0.00451488 -0.02101832 -0.04885965 +Li 2.63082110 10.41481244 2.62855729 -0.04833996 0.00522537 -0.01566650 +Li 7.80801869 0.00930362 2.62107004 0.04457965 -0.00914179 0.02237043 +Li 2.61613406 5.19508784 2.61563825 -0.00083031 0.00787582 0.01388899 +Li 7.81596589 5.22091133 2.62385499 -0.00771289 -0.01001717 0.00303452 +Li 2.61059335 10.40101768 7.84197804 -0.01610659 0.00803626 -0.02486527 +Li 7.81580142 10.40739846 7.82899448 0.02121229 0.00948690 -0.03335517 +Li 2.61519779 5.21270126 7.80967391 -0.00070283 0.01333772 -0.02236759 +Li 7.83572952 5.20084700 7.84224361 -0.02177152 0.02048558 -0.02644703 +Li 2.62736014 2.59369805 10.40233490 -0.03213034 -0.01184241 0.03638916 +Li 7.85879454 2.60297821 10.39705195 -0.00868474 0.01135865 0.02655431 +Li 2.62813371 7.80939719 10.41634968 -0.02312106 0.02381802 0.01647698 +Li 7.83576183 7.82119871 0.00894580 -0.01131806 -0.01102548 -0.00853733 +Li 2.60752418 2.59011430 5.22583283 0.00386977 0.02048677 -0.03763283 +Li 7.80992823 2.59609026 5.20612944 0.01105434 0.00562801 0.00459613 +Li 2.61239033 7.82319893 5.21413115 0.00163946 -0.01397004 -0.02272706 +Li 7.83601104 7.80283589 5.20379809 -0.01400591 0.01630296 0.01509320 +Cl 2.59055477 10.38708597 0.00964100 0.05040635 0.06395836 -0.04920392 +Cl 7.82833316 0.00021439 0.00167034 -0.06222308 0.01143214 -0.01217068 +Cl 2.59001706 5.24801056 10.39221071 0.01867079 -0.06628568 0.02123739 +Cl 7.80505541 5.20446691 0.01207397 0.01562669 0.01675398 0.01590319 +Cl 2.60986366 0.02766216 5.20773922 0.00696690 -0.04659593 0.00258810 +Cl 7.84050958 0.01210941 5.23343942 -0.05894226 0.01062204 -0.00311915 +Cl 2.62624898 5.21982977 5.22659827 -0.05745272 -0.02652841 -0.03304907 +Cl 7.81805835 5.24202085 5.21230187 0.01005750 -0.08707016 -0.01414007 +Cl 2.60506181 2.59686478 2.57923196 0.00916048 0.01093422 0.00902719 +Cl 7.83434476 2.60264604 2.63065715 -0.04306756 0.00210886 -0.06425517 +Cl 2.62941998 7.83760894 2.59358069 -0.04678129 -0.06117643 0.02190490 +Cl 7.82268645 7.82510702 2.63564765 -0.04111664 -0.03050457 -0.09276790 +Cl 2.61744742 2.63239545 7.80282245 -0.02596243 -0.04534737 0.06111277 +Cl 7.81342150 2.64209513 7.84760411 0.01088781 -0.09823690 -0.05021785 +Cl 2.57973131 7.82934906 7.77268437 0.05267218 -0.02347170 0.08584594 +Cl 7.83281627 7.84364723 7.79721899 -0.05454063 -0.02545663 0.07250434 +Cl 10.41356495 10.39742185 2.61506886 0.00426185 0.04457420 -0.02938340 +Cl 5.20854261 10.41433258 2.63237065 0.05603884 0.01625503 -0.06065366 +Cl 0.02010529 5.19097087 2.61136734 -0.02815428 0.05731942 -0.03918253 +Cl 5.18803605 5.18226677 2.60557138 0.04974313 0.02949731 -0.04669130 +Cl 0.02712039 10.42179221 7.81224301 -0.04255270 0.04842260 0.01523354 +Cl 5.18431921 0.00847897 7.79273567 0.06535491 -0.01978920 0.07082107 +Cl 10.39162589 5.21083081 7.80753674 0.05664080 -0.00512892 0.03157100 +Cl 5.21924359 5.19559584 7.80640577 -0.00000199 0.03481767 0.06716792 +Cl 0.01142714 2.59147103 0.00037939 -0.00816408 0.02941614 -0.02224724 +Cl 5.20057872 2.56542126 0.00998432 0.01777869 0.05171181 -0.02945868 +Cl 10.38255303 7.84134361 10.41208920 0.05331425 -0.08056585 0.02204414 +Cl 5.18792119 7.80503675 0.00144771 0.08917710 0.03377570 -0.04086811 +Cl 0.00958826 2.60336917 5.18457998 -0.01502254 0.01998384 0.08231450 +Cl 5.20948211 2.60986282 5.19913643 0.03828393 -0.02262525 0.02412018 +Cl 10.42065072 7.82694402 5.18975986 0.02904360 -0.03503627 0.02877476 +Cl 5.21863064 7.79475121 5.20570878 -0.00856109 0.06013551 0.01898826 +64 +Lattice="9.91427712 0.0 0.0 0.0 9.91427712 0.0 0.0 0.0 9.91427712" Properties=species:S:1:pos:R:3:forces:R:3 config_type=test data_type=rattled virial="15.535658917934336 -0.021471584072088327 0.0012015720173424098 -0.021471584072088327 15.474734575807448 0.00033526018524886674 0.0012015720173424098 0.00033526018524886674 15.53302019157935" energy=-243.82947625 pbc="T T T" +Li 9.90840410 9.89159315 0.00126685 0.01196386 0.07139768 0.02274300 +Li 4.97701718 0.00132494 9.91116771 -0.03818569 -0.01781022 -0.00363832 +Li 0.02961722 4.97743616 0.00772907 -0.05722147 -0.04652518 -0.05145602 +Li 4.96029973 4.93480734 0.01324686 0.03424024 0.06063759 -0.04477250 +Li 9.90458205 9.89411971 4.93134260 -0.02215159 0.04393695 0.06572525 +Li 4.94089521 9.85863403 4.92653884 0.05971959 0.12166906 0.06244505 +Li 0.00127815 4.94833736 4.95248896 0.02824282 0.01900932 0.00917790 +Li 4.95223159 4.97231811 4.93997903 0.02357513 -0.05704685 0.02591550 +Li 0.00680635 2.51307057 2.47364575 -0.06471631 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0.06855824 0.13828497 0.01473005 +Cl 4.95504714 4.95322371 2.46308764 -0.01701166 0.00420611 0.03307819 +Cl 9.90183371 9.91300958 7.48066929 0.08884839 0.03172299 -0.18519595 +Cl 4.93638699 0.04336931 7.42990601 0.05931500 -0.16445681 -0.01378132 +Cl 0.01195037 4.94168676 7.41006863 -0.01244261 0.04611588 0.08933605 +Cl 4.97260097 4.97599978 7.43220701 -0.01315412 -0.06509853 -0.00435826 +Cl 9.90912645 2.48108414 0.01816871 0.05887780 0.02454435 -0.04354126 +Cl 4.92885689 2.47479214 9.90760541 0.08312759 0.00475289 0.07082054 +Cl 0.01062097 7.45061475 9.88630468 -0.06240340 -0.11354616 0.12555768 +Cl 4.94054860 7.44931122 9.90525850 0.04190674 -0.01750300 0.01827792 +Cl 9.88678275 2.48014932 4.97014837 0.11838188 -0.04549574 -0.05056468 +Cl 5.01223220 2.47783007 4.94642162 -0.23061002 -0.00112243 0.05509298 +Cl 0.00392318 7.45338014 4.97799334 -0.00036075 -0.09954078 -0.09516169 +Cl 4.92920637 7.43785101 4.96095010 0.08707831 -0.03161296 -0.00397006 +64 +Lattice="10.12128792 0.0 0.0 0.0 10.12128792 0.0 0.0 0.0 10.12128792" Properties=species:S:1:pos:R:3:force_atom_sigma:R:1:forces:R:3 config_type=test data_type=phonon virial="-0.01658071272377696 -0.0 -0.0 -0.0 -0.01736275319346564 -0.0 -0.0 -0.0 -0.01736275319346564" energy=-244.43352591 pbc="T T T" +Li 0.01000003 0.00000000 0.00000000 0.00162073 -0.01620734 -0.00000000 -0.00000000 +Li 5.06064396 0.00000000 0.00000000 0.00100000 0.00470080 -0.00000000 0.00000000 +Li 0.00000000 5.06064396 0.00000000 0.00100000 0.00017782 -0.00000000 0.00000000 +Li 5.06064396 5.06064396 0.00000000 0.00100000 0.00000338 -0.00000000 0.00000000 +Li 0.00000000 0.00000000 5.06064396 0.00100000 0.00017782 -0.00000000 0.00000000 +Li 5.06064396 0.00000000 5.06064396 0.00100000 0.00000338 -0.00000000 0.00000000 +Li 0.00000000 5.06064396 5.06064396 0.00100000 -0.00018352 -0.00000000 -0.00000000 +Li 5.06064396 5.06064396 5.06064396 0.00100000 0.00016801 -0.00000000 0.00000000 +Li 0.00000000 2.53032198 2.53032198 0.00100000 -0.00053492 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0.00024633 0.00000000 +Cl 0.00000000 7.59096594 5.06064396 0.00100000 -0.00001748 0.00024350 0.00000000 +Cl 5.06064396 7.59096594 5.06064396 0.00100000 -0.00002512 -0.00024633 0.00000000 +64 +Lattice="10.42270159 0.0 0.0 0.0 10.42270159 0.0 0.0 0.0 10.42270159" Properties=species:S:1:pos:R:3:forces:R:3 config_type=test data_type=rattled virial="-18.06645399842282 0.0018256978355875003 0.0027656272124047666 0.0018256978355875003 -18.037954945948623 -0.012348964924823107 0.0027656272124047666 -0.012348964924823107 -18.075250448099915" energy=-243.62575991 pbc="T T T" +Li 0.00267332 10.41189304 0.01423731 -0.00006922 -0.00000282 0.00595227 +Li 5.21294276 0.01483380 10.42261644 -0.00427203 -0.03653444 -0.01269004 +Li 0.00245559 5.21422079 10.41959166 0.00276465 -0.00330215 0.00987977 +Li 5.20724363 5.18786345 10.41227805 -0.00804775 0.02634538 0.01273501 +Li 0.01238561 10.40593313 5.20194962 0.00634504 -0.00393061 -0.00341913 +Li 5.22591537 10.40916031 5.20119273 -0.02166073 -0.00032094 0.02660849 +Li 10.40268375 5.18062008 5.23854852 0.01029804 0.03320602 -0.03272153 +Li 5.20178098 5.18323837 5.21266739 0.01246071 0.02625162 -0.01182007 +Li 10.41968839 2.60672371 2.60752605 0.03067646 -0.01202973 0.00528428 +Li 5.22379290 2.59001550 2.60717731 -0.03377900 0.03063881 0.01337099 +Li 10.41175067 7.80093219 2.59776644 0.01530005 0.01593257 0.02852320 +Li 5.21234939 7.83617384 2.60533562 -0.00878454 -0.04314359 0.01226617 +Li 0.02130994 2.59855221 7.82314515 -0.01987725 -0.00103416 -0.01005672 +Li 5.22777353 2.60638174 7.83022759 -0.00840481 -0.00536698 -0.02763456 +Li 0.01268370 7.83991559 7.81988962 -0.01788954 -0.00919401 -0.03054146 +Li 5.21483865 7.82692984 7.81899244 0.00165450 -0.00619452 -0.02508079 +Li 2.61216541 10.41143350 2.62600446 -0.01967076 0.00588172 0.00051297 +Li 7.81445866 0.01768024 2.61908045 0.02312438 -0.02648236 0.00123292 +Li 2.60046592 5.20135605 2.61476264 0.01818261 -0.00132497 0.00182411 +Li 7.82061129 5.20583625 2.60545048 -0.01501362 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7.83957956 7.79677916 -0.01532887 -0.02636652 0.05146580 +Cl 0.00625810 10.39783073 2.61255230 -0.02090235 0.04191755 -0.01979831 +Cl 5.20866945 10.41129811 2.61678923 0.03815871 0.01875951 -0.01865129 +Cl 0.01063793 5.18951596 2.60657769 -0.01460639 0.05376781 -0.03042515 +Cl 5.19622276 5.18814361 2.60849015 0.04029591 0.03197675 -0.05649601 +Cl 0.01596925 0.00448531 7.82044755 -0.02480483 0.02786535 0.00324117 +Cl 5.19861425 10.42015876 7.80691784 0.02860523 0.02518461 0.02258477 +Cl 10.38759793 5.20604908 7.82055740 0.07630124 -0.00320765 -0.00767414 +Cl 5.21371352 5.19960504 7.80523906 0.00304863 0.01058392 0.04646386 +Cl 0.00589706 2.59197549 0.01289632 -0.00487284 0.01296371 -0.03344611 +Cl 5.19855630 2.57435237 0.00487345 0.02072538 0.04813618 -0.01144877 +Cl 10.39520098 7.83424752 10.41367063 0.03906012 -0.05723481 0.01593708 +Cl 5.19255825 7.81255631 10.39629943 0.05952671 -0.00322542 0.03697491 +Cl 0.00531172 2.60162170 5.17992635 -0.00363328 0.01105489 0.08790040 +Cl 5.20607993 2.61436678 5.19135922 0.03812271 -0.04259454 0.04391296 +Cl 0.00143979 7.82035020 5.18773785 0.01325248 -0.02291734 0.04272866 +Cl 5.21642040 7.80327062 5.20512625 0.00119227 0.03816819 0.00836006 +64 +Lattice="10.16848936 0.0 0.0 0.0 10.16848936 0.0 0.0 0.0 10.16848936" Properties=species:S:1:pos:R:3:forces:R:3 config_type=test data_type=rattled virial="-3.0724933241539496 -0.001031469070673776 0.0013636154986104252 -0.001031469070673776 -3.096405406086768 0.00302804223739527 0.0013636154986104252 0.00302804223739527 -3.097054402121139" energy=-244.39678685 pbc="T T T" +Li 10.15884699 0.00704209 0.00725074 0.02148679 -0.01091882 -0.01891965 +Li 5.07870916 10.16652440 0.00013829 -0.01489042 0.00457430 -0.01854037 +Li 10.15269780 5.09364636 0.00274427 0.00383468 -0.00696121 -0.00536161 +Li 5.08140198 5.10512272 10.15133532 -0.00140003 -0.01978969 0.02326251 +Li 10.16564106 10.16781539 5.08890042 0.01655723 0.00376538 0.00565490 +Li 5.10760709 10.15851336 5.08754293 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2.53386888 -0.02780434 0.01125574 0.00706557 +Li 2.54439286 10.15393368 7.63383303 -0.00656268 0.03083937 -0.00996144 +Li 7.62132731 10.16459747 7.62914739 0.00174153 0.00532560 -0.00295403 +Li 2.52951728 5.08769627 7.60373715 0.01865079 -0.00565391 0.02557750 +Li 7.62281954 5.08713416 7.61805143 -0.00530963 -0.00548458 0.00316021 +Li 2.54700454 2.55878321 0.00319402 -0.01421405 -0.02454450 -0.02281309 +Li 7.60287659 2.53244743 0.02222700 0.02009253 0.02491373 -0.02509314 +Li 2.55764810 7.62389953 0.00611472 -0.02750250 0.00489735 -0.00538768 +Li 7.64373144 7.64627387 0.00468696 -0.02762612 -0.03971733 -0.00351788 +Li 2.54727563 2.54360857 5.08392702 0.00156417 -0.01707944 0.02294042 +Li 7.60844099 2.53194317 5.09217529 0.01441615 0.02406798 -0.00966958 +Li 2.53205218 7.63243080 5.07671471 0.01348365 0.00861239 0.00997954 +Li 7.62593740 7.62975913 5.09736854 -0.00713933 -0.01670848 -0.02192216 +Cl 2.54095856 10.16235207 10.15655928 -0.01122030 0.02849918 0.06163891 +Cl 7.61841323 10.16773496 0.00707656 -0.00915358 0.00696205 -0.01898190 +Cl 2.52432575 5.07957023 0.00069552 0.01347739 0.01886579 -0.00254321 +Cl 7.61559401 5.07713833 10.16776130 0.02959391 0.01310915 -0.02907616 +Cl 2.55647415 0.00025625 5.10199673 -0.04024489 -0.01369755 -0.07150421 +Cl 7.61138558 10.16759982 5.09028263 0.03065481 -0.00252590 -0.03072718 +Cl 2.56545333 5.08789730 5.05957226 -0.08394755 0.00569802 0.06398720 +Cl 7.62724354 5.09299833 5.06971981 -0.00514153 -0.03833558 0.05845603 +Cl 2.53900417 2.53888510 2.55768125 -0.02577611 0.00479647 -0.05448178 +Cl 7.61732774 2.54434680 2.54531718 0.01770712 -0.01782921 -0.00670384 +Cl 2.52310167 7.62604814 2.53914521 0.04413447 0.01234521 -0.00099452 +Cl 7.62510369 7.61201440 2.54560393 -0.03786707 0.06156208 -0.00712007 +Cl 2.54654919 2.53744494 7.62420561 -0.01884351 0.04282179 -0.00346045 +Cl 7.61942672 2.52872810 7.62666953 0.01463727 0.03986008 -0.00078975 +Cl 2.55231778 7.64642670 7.64382835 -0.05603827 -0.09429392 -0.05289768 +Cl 7.61889460 7.63190305 7.61611606 0.01104725 -0.01609957 0.03159015 +Cl 10.14876534 10.16366777 2.54816252 0.04419317 0.02650722 -0.00901358 +Cl 5.06514470 0.01287809 2.52416458 0.04591662 -0.04933030 0.03959343 +Cl 10.15054289 5.09798821 2.53877152 0.05362073 -0.06903929 -0.00186973 +Cl 5.07955314 5.09366243 2.53706148 -0.00346104 -0.01143040 -0.00649026 +Cl 0.00726935 10.16234993 7.62243212 -0.04767244 0.01050588 0.00243984 +Cl 5.06965015 10.16657931 7.61467143 0.06149583 0.02052798 0.05083858 +Cl 0.00533469 5.09701356 7.61880848 -0.01722827 -0.01620742 -0.00879649 +Cl 5.07552256 5.08014566 7.63111865 0.01211855 0.01536531 -0.02740440 +Cl 10.16252727 2.53757357 10.14774340 0.00362379 0.01474282 0.06802610 +Cl 5.07344991 2.56410997 10.16780502 0.00718643 -0.05425881 -0.00027600 +Cl 10.14961298 7.62544525 0.00135922 0.02982601 0.01167804 -0.01347700 +Cl 5.08736569 7.61423998 10.15451450 -0.00012323 0.04308978 0.03813041 +Cl 0.00208861 2.54408913 5.08302446 -0.01173671 0.00394221 0.00099183 +Cl 5.08259220 2.55061903 5.08182143 0.01068934 -0.01443657 -0.00572158 +Cl 10.16360310 7.62305962 5.07607328 0.02186871 0.00988446 0.03276421 +Cl 5.08245014 7.61401109 5.09889859 -0.00647573 0.03762959 -0.06473169 +64 +Lattice="10.67691382 0.0 0.0 0.0 10.67691382 0.0 0.0 0.0 10.67691382" Properties=species:S:1:pos:R:3:forces:R:3 config_type=test data_type=rattled virial="-30.29007361410279 0.0012851923774548112 0.0035451670545454572 0.0012851923774548112 -30.289226358147996 -0.012004287983134207 0.0035451670545454572 -0.012004287983134207 -30.283092786889565" energy=-241.90065729 pbc="T T T" +Li 10.66238788 10.66787090 0.01633707 -0.00873748 -0.00265982 -0.00495516 +Li 5.33420942 10.67277427 0.00836333 0.01422795 0.00896911 0.00704906 +Li 10.66246646 5.33799332 0.02295109 0.00882372 0.01764279 -0.00609647 +Li 5.33114888 5.34895595 10.66532104 -0.01511180 -0.00846601 -0.00144105 +Li 0.00649199 10.66766334 5.35243256 -0.01622818 0.00154329 -0.00989150 +Li 5.33202962 10.67275580 5.32951638 0.00654140 0.04463562 -0.01140599 +Li 10.65935499 5.32056027 5.35922191 0.00898145 0.02364481 -0.01753967 +Li 5.32547709 5.35427177 5.35643833 -0.00877946 -0.04244362 0.00132037 +Li 0.00602424 2.67995374 2.65670230 -0.01235590 0.00040816 0.00735771 +Li 5.32689274 2.67745907 2.63752186 0.00866231 -0.01400691 0.03259143 +Li 0.02556544 8.01435224 2.69443622 -0.01648967 -0.00840784 -0.00577452 +Li 5.34624187 7.98154251 2.66526817 -0.00635609 0.02015228 -0.00361705 +Li 0.02665524 2.68668179 7.98035311 -0.04189787 -0.01141516 0.01308408 +Li 5.33137449 2.66552410 8.02444203 0.03093170 0.01229795 -0.03075931 +Li 10.66901216 8.03885277 8.02019273 0.01398081 -0.01386576 0.00501165 +Li 5.34842157 8.02665109 8.01125508 -0.02458723 -0.00939518 0.01559614 +Li 2.65906179 0.00114179 2.65648107 0.00042086 0.01113785 0.01775010 +Li 8.01758756 10.66716505 2.67842245 0.00168282 0.01518551 0.01338645 +Li 2.67235188 5.33548990 2.66011795 -0.01607949 -0.00202295 0.00702301 +Li 7.99716295 5.33790513 2.64681569 0.02383367 -0.01203667 0.01853609 +Li 2.67004994 10.66545514 8.03209033 -0.01827400 -0.01832388 -0.01742117 +Li 7.99552970 10.66528132 8.02389207 0.02256032 0.02656044 -0.00999123 +Li 2.65743399 5.31710778 8.01610315 -0.00028638 0.03548428 -0.00038487 +Li 8.00639976 5.33380829 8.02855265 0.00797019 -0.01464240 -0.01544864 +Li 2.64554428 2.67104652 0.00043348 0.00195856 0.00620605 0.01585112 +Li 8.00707144 2.66916567 10.67671160 0.00831235 -0.01489156 -0.00567678 +Li 2.66643142 8.00874366 0.00909011 -0.02243151 -0.01234401 -0.02082507 +Li 7.99362131 7.98409323 0.00887839 0.03604846 0.01356535 -0.00830310 +Li 2.65747979 2.68209232 5.34358129 0.01852541 -0.00872280 -0.02493965 +Li 7.99207027 2.68538465 5.33205824 -0.00886784 -0.02012255 0.00342372 +Li 2.67068318 8.03588683 5.32372725 -0.03363735 -0.01618660 0.01252164 +Li 7.96632343 7.99952404 5.34160393 0.05665114 0.00909108 -0.01212526 +Cl 2.64050841 10.67112031 0.00465086 0.05222874 0.01137408 -0.02663205 +Cl 8.01930537 0.02271663 10.65717776 -0.03901415 -0.02936843 0.05309336 +Cl 2.68121073 5.35287566 10.67041959 -0.01764343 -0.03394955 0.01872435 +Cl 8.01328284 5.35677913 10.67313377 -0.02993704 -0.02804171 -0.00064452 +Cl 2.66636298 0.03183578 5.32486819 0.00130216 -0.04681490 0.03866136 +Cl 8.01549542 0.03046892 5.32822170 -0.02648968 -0.07626051 -0.00302663 +Cl 2.66403115 5.34775255 5.33058151 0.01691871 -0.02648472 0.00752463 +Cl 8.01894748 5.35167941 5.34471796 -0.04072647 0.02125353 0.00927451 +Cl 2.67621393 2.66154375 2.66985903 -0.01913259 0.03097176 -0.03327627 +Cl 8.00871953 2.70140696 2.67416973 -0.00519246 -0.02374579 -0.03889835 +Cl 2.65228505 8.01406290 2.67124063 0.04283035 -0.00390123 -0.02143771 +Cl 8.01714426 8.00496692 2.68611068 -0.07288325 0.01080186 -0.02526254 +Cl 2.67754919 2.67816503 8.00276747 -0.01908686 -0.02570071 0.01617948 +Cl 8.00775893 2.67153723 7.99515857 -0.00242352 0.02891216 0.03151073 +Cl 2.65953029 8.00915515 8.02297278 0.01602372 0.03533406 -0.02517250 +Cl 8.02980483 8.01331584 8.02939591 -0.06059370 -0.01258282 -0.06092349 +Cl 0.01008862 10.66976296 2.66655410 -0.02816895 0.01313415 -0.00970762 +Cl 5.32684801 0.01257644 2.66079775 0.02824346 -0.04032127 -0.03111253 +Cl 0.00308275 5.34743694 2.65898556 0.00883598 -0.02255959 -0.00236555 +Cl 5.32430573 5.32574498 2.63760013 0.02032216 0.05214333 0.03623915 +Cl 10.66985382 0.00402199 8.00858778 0.03466251 0.00219663 -0.01455709 +Cl 5.35628020 10.65049572 7.99909792 -0.04236351 0.02210457 0.02345074 +Cl 0.01934208 5.33961140 8.02872946 -0.02291307 -0.03442112 -0.04055534 +Cl 5.32837523 5.32599418 8.00487317 0.02662190 0.03431614 -0.01216022 +Cl 10.66390913 2.66440100 0.01108563 0.03877541 0.02621491 -0.00926526 +Cl 5.34124390 2.66784644 10.67081207 -0.01351522 -0.01421401 -0.01516141 +Cl 10.64657921 7.99794951 0.00208146 0.03920912 0.02489568 0.00634255 +Cl 5.33761888 7.99587830 10.65472420 0.01380680 0.03358359 0.04714565 +Cl 10.66313056 2.66767710 5.31738784 0.04377704 0.03621770 0.04415629 +Cl 5.35506101 2.66152229 5.33017792 -0.03522249 0.03400834 0.01703365 +Cl 10.67655198 8.01231477 5.32389958 0.01070825 0.01253568 0.03630301 +Cl 5.30507586 8.02203941 5.31939253 0.06104717 -0.02820268 0.02061354 +64 +Lattice="9.91427712 0.0 0.0 0.0 9.91427712 0.0 0.0 0.0 9.91427712" Properties=species:S:1:pos:R:3:forces:R:3 config_type=test data_type=rattled virial="15.319484810972632 0.0033108707180367 0.0045619653846587956 0.0033108707180367 15.309640825018802 -0.0010515564656555802 0.0045619653846587956 -0.0010515564656555802 15.323346501037118" energy=-243.90847635 pbc="T T T" +Li 0.01448238 9.89669465 9.90569641 -0.03271956 0.04525130 0.04435419 +Li 4.96332081 0.00491639 9.90916542 0.00092354 -0.02342566 0.01728165 +Li 0.00533150 4.97999533 9.90402596 0.00639067 -0.05105727 0.01869917 +Li 4.96260123 4.95575235 0.00253716 -0.01711042 0.01524783 -0.00788185 +Li 9.91386469 9.90039227 4.95658812 -0.00232238 0.04489079 0.00422954 +Li 4.94847903 9.90329944 4.95818640 0.02338293 0.03702372 -0.00085562 +Li 9.89995773 4.95370911 4.96679437 0.03235020 -0.01484770 -0.02379900 +Li 4.94324717 4.97011109 4.95294165 0.03694197 -0.04634983 -0.00807465 +Li 0.00581740 2.49020587 2.47718703 -0.00132607 -0.05361209 0.00382113 +Li 4.95126167 2.48743750 2.47529202 0.01186504 -0.02643365 0.02018680 +Li 0.01687945 7.42226953 2.48033283 -0.05818730 0.02243418 0.00660288 +Li 4.94413599 7.42898318 2.48806051 0.02929209 0.01129510 -0.02585523 +Li 9.90963288 2.48351997 7.45412976 0.01237664 -0.01135657 -0.02391117 +Li 4.95253050 2.48557144 7.44068659 0.00956278 -0.00824937 -0.01836841 +Li 9.90987845 7.43212056 7.42745728 0.01731370 0.02120060 0.03246429 +Li 4.95982374 7.43130431 7.42293776 -0.01287148 0.02328475 0.05435438 +Li 2.49184886 9.90269675 2.45454778 -0.02995853 0.03744644 0.04309858 +Li 7.43344461 0.01210315 2.47670678 0.01906274 -0.02337466 -0.00251466 +Li 2.48231618 4.94392798 2.47672027 -0.00651955 0.00197821 -0.01957774 +Li 7.43370654 4.95421653 2.48097121 0.00153598 0.00659273 -0.00271946 +Li 2.48758770 9.90587368 7.42658809 -0.03231618 0.01455644 0.02079545 +Li 7.44468928 9.91151332 7.42041507 -0.02167614 0.01831150 0.02364787 +Li 2.49015738 4.96752307 7.43282060 -0.00827255 -0.01987804 0.00360855 +Li 7.42807335 4.96480924 7.44998906 0.02046043 -0.01872470 -0.02110617 +Li 2.49106633 2.47413700 9.89914724 -0.05060270 0.01122890 0.02974461 +Li 7.43658902 2.48145741 9.90072579 0.00673999 -0.03332926 0.03787966 +Li 2.46694866 7.43169682 0.01572930 0.03317147 0.00338132 -0.02797882 +Li 7.42279301 7.43218649 0.00892860 0.00958555 0.01260833 0.01393638 +Li 2.47454617 2.47558290 4.96428745 -0.00085619 -0.00240978 -0.01963360 +Li 7.41953904 2.49659225 4.95557637 0.02377845 -0.05768778 0.00929156 +Li 2.48195263 7.42637157 4.94374745 -0.00031289 0.01890713 0.03988360 +Li 7.43501533 7.42230572 4.95663967 0.01355193 0.02668926 -0.00706981 +Cl 2.47213630 9.90756436 0.00068240 0.04210059 0.00821310 -0.00625445 +Cl 7.44356064 9.90144190 9.91058098 -0.04409376 0.05596804 0.01007984 +Cl 2.48391734 4.96664139 0.00051534 -0.02324529 -0.02849284 -0.00889780 +Cl 7.43616677 4.94938401 0.00159461 0.01269596 0.02394256 0.00014953 +Cl 2.47882646 0.00887536 4.96636964 -0.00923628 -0.05000812 -0.03826307 +Cl 7.44058983 9.90685846 4.95374292 -0.02266854 0.00596819 0.04072339 +Cl 2.50943520 4.94880482 4.93730069 -0.11534773 0.03122041 0.06813994 +Cl 7.42444790 4.94500001 4.95983267 0.02630352 0.07278632 0.00638799 +Cl 2.48049295 2.48660450 2.46717649 -0.00850675 -0.06161515 0.03546241 +Cl 7.44457031 2.47694483 2.49082025 -0.04709024 0.00670862 -0.06671925 +Cl 2.47220501 7.42947810 2.47727795 0.02623690 0.00540173 0.03360556 +Cl 7.42032465 7.43885661 2.48463325 0.07012134 -0.04803849 0.00792868 +Cl 2.48149221 2.48855960 7.44323238 -0.01792212 -0.00822204 -0.03282283 +Cl 7.43935550 2.48160791 7.44205030 -0.03640643 -0.00235342 -0.01388904 +Cl 2.48000249 7.42555929 7.45477587 0.00472577 0.03222907 -0.07683243 +Cl 7.43583187 7.43857366 7.44609592 -0.00466713 -0.02024467 -0.03577102 +Cl 0.00100075 9.90106853 2.48540091 0.01919511 0.02927259 -0.01593268 +Cl 4.96093305 9.90572159 2.48464941 -0.02739141 0.03034581 -0.02222054 +Cl 0.00206187 4.94169013 2.48078819 -0.01394215 0.07953862 0.01052792 +Cl 4.95260873 4.95586388 2.46591579 0.03581617 0.00473658 0.04303777 +Cl 9.90991553 0.01231333 7.45997720 0.03606278 -0.05422860 -0.09584495 +Cl 4.93771709 0.01900478 7.44077840 0.08235885 -0.07321631 -0.01102136 +Cl 0.01150909 4.95570129 7.42737945 -0.03577149 0.02273152 0.01940499 +Cl 4.96294486 4.95520676 7.43110900 -0.00515941 0.01496222 0.02208650 +Cl 9.91325109 2.47262795 0.00454837 0.01120014 0.03993787 -0.00112024 +Cl 4.93839820 2.47633579 0.00963271 0.09162205 0.00456508 -0.02714976 +Cl 0.00071224 7.44376924 0.01077454 -0.02654379 -0.06647156 -0.03019290 +Cl 4.95810857 7.43640372 0.01694191 -0.01355597 -0.00108400 -0.06906418 +Cl 9.90391065 2.47378594 4.95820553 0.04358117 0.01720900 0.02334274 +Cl 4.96004037 2.46824981 4.95095314 -0.01678107 0.03094919 0.02091382 +Cl 0.01347301 7.44366732 4.96766138 -0.03377607 -0.07096803 -0.01780880 +Cl 4.96274042 7.43927133 4.95972014 -0.03314888 -0.01333546 0.01348008 diff --git a/tests/test_data/nep/LiCl/outputs/energy_test.out b/tests/test_data/nep/LiCl/outputs/energy_test.out new file mode 100644 index 000000000..223e5367c --- /dev/null +++ b/tests/test_data/nep/LiCl/outputs/energy_test.out @@ -0,0 +1,6 @@ +-3.7929 -3.77952 +-3.80781 -3.81057 +-3.81506 -3.81813 +-3.79303 -3.77989 +-3.8151 -3.81841 +-3.80827 -3.80685 diff --git a/tests/test_data/nep/LiCl/outputs/force_test.out b/tests/test_data/nep/LiCl/outputs/force_test.out new file mode 100644 index 000000000..05b030839 --- /dev/null +++ b/tests/test_data/nep/LiCl/outputs/force_test.out @@ -0,0 +1,384 @@ +0.0262709 0.0398992 -0.018094 -0.00979958 -0.00535158 0.00678363 +-0.0282899 -0.0139076 -0.0654527 0.0126476 0.00250027 -0.00326797 +0.0169022 -0.0304238 -0.00297251 -0.00618423 0.0157966 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2.53538 2.53443 -0.000907072 -0.000914256 0.00045762 +-0.0514417 -0.0961626 -0.0972076 0.0175998 0.0200396 -0.0265807 -0.447021 -0.450694 -0.463827 0.000199476 -0.000588172 -0.000960593 +-2.04788 -2.05774 -2.11136 -0.00197055 0.00140122 -0.0122777 -3.9935 -3.99237 -3.99241 0.000178646 -0.000128472 0.000207473 +-0.0988359 -0.106243 -0.108681 0.0287141 0.0250371 -0.00842259 -0.458923 -0.463201 -0.466783 -0.00031921 -4.8019e-05 -0.000272546 +-1.46467 -1.50656 -1.49057 0.0215717 0.0142262 -0.00349575 -2.56177 -2.56028 -2.5634 -0.00028205 -0.000313563 9.8432e-05 diff --git a/tests/test_data/nep/LiCl/outputs/test.xyz b/tests/test_data/nep/LiCl/outputs/test.xyz new file mode 100644 index 000000000..8b7ffc98f --- /dev/null +++ b/tests/test_data/nep/LiCl/outputs/test.xyz @@ -0,0 +1,396 @@ +64 +Lattice="10.67691382 0.0 0.0 0.0 10.67691382 0.0 0.0 0.0 10.67691382" Properties=species:S:1:pos:R:3:forces:R:3 config_type=test data_type=rattled virial="-30.263034374969315 -0.001207135953246153 0.0008900483477503478 -0.001207135953246153 -30.21356903517146 -0.017930156984213033 0.0008900483477503478 -0.017930156984213033 -30.25196224402098" energy=-241.88931973 pbc="T T T" +Li 10.67163462 10.66434133 0.01582372 -0.00979958 -0.00535158 0.00678363 +Li 5.33418614 0.00909289 0.02537678 0.01264760 0.00250027 -0.00326797 +Li 10.66853180 5.33852247 0.01974866 -0.00618423 0.01579657 -0.02432284 +Li 5.33052418 5.34399844 10.67348440 0.00612718 -0.01177545 -0.00767430 +Li 0.01564627 0.00074941 5.35544505 -0.01137081 -0.00276174 -0.02526112 +Li 5.33330466 10.66851995 5.32200464 0.01201153 0.04275224 -0.00515748 +Li 10.65638809 5.33338911 5.34282633 0.01006111 0.01533982 0.00570529 +Li 5.31182089 5.34348563 5.34511493 -0.00200652 -0.02911833 0.00669996 +Li 0.00293626 2.67382391 2.65020561 -0.02398262 -0.00168960 0.01856512 +Li 5.32106411 2.69278055 2.63898396 0.02696012 -0.02750679 0.03632080 +Li 0.01975891 7.99331424 2.69195277 0.00237911 0.01299946 0.00357485 +Li 5.35983295 7.98229695 2.63364145 -0.02624890 0.02745533 0.02652130 +Li 0.03214680 2.70484984 7.97974271 -0.04593000 0.00596401 0.00726564 +Li 5.32631470 2.65116237 8.03056450 0.03692394 0.01043103 -0.03715160 +Li 10.66376659 8.04859567 8.01688321 0.02157722 -0.03702423 -0.00297690 +Li 5.36151072 8.03642377 8.00771611 -0.02811910 -0.00456652 0.00177869 +Li 2.66963845 0.02010452 2.65707193 0.00577507 -0.00830210 0.03393935 +Li 8.02684594 0.00313015 2.67170486 -0.01136941 0.02376345 0.02748491 +Li 2.66656286 5.32457682 2.66017977 -0.00226136 0.01228573 0.02083046 +Li 8.01222594 5.35476675 2.64294926 0.00670024 -0.04107878 0.01467999 +Li 2.66016963 10.66618245 8.04936035 0.00697204 -0.03341668 -0.03499290 +Li 8.02265472 10.67063953 8.01917928 -0.01524119 0.01612075 -0.01940267 +Li 2.66142288 5.30258355 8.03059172 -0.01003169 0.05446943 -0.01850827 +Li 7.98835396 5.32986274 8.01998410 0.01853014 -0.00931884 -0.00736359 +Li 2.65530085 2.67365980 0.00036173 0.00550396 0.00373875 0.01407693 +Li 8.01633633 2.63810824 0.01270905 -0.00075447 0.01925042 0.00507215 +Li 2.67109136 8.00500258 10.67586364 -0.01878721 -0.00486191 -0.01897075 +Li 7.99279812 7.98267683 0.02741276 0.03156353 -0.00012826 -0.02825235 +Li 2.65470657 2.68633607 5.35318336 0.01985225 -0.01213451 -0.02939706 +Li 7.99359771 2.67826796 5.35105951 -0.01688662 -0.01188153 -0.01221330 +Li 2.67794754 8.05598452 5.32210116 -0.02331256 -0.02225771 0.01177464 +Li 7.97878093 8.00618590 5.33611472 0.03543825 0.00772502 -0.00182628 +Cl 2.65688797 10.67688382 10.67184923 0.00045606 -0.00040805 -0.00931335 +Cl 8.01337595 0.02194127 10.67011337 0.00704630 -0.01308435 0.03688417 +Cl 2.65561037 5.34798243 10.66412117 0.02385714 -0.00758308 0.04766630 +Cl 7.99606408 5.35191313 10.67658700 -0.01428553 -0.01128600 -0.01346179 +Cl 2.66691562 0.04359341 5.32407660 0.00640444 -0.04275204 0.04575613 +Cl 7.99948720 0.03626659 5.32055429 0.01910121 -0.08626151 0.00545307 +Cl 2.65813301 5.35005684 5.33346129 0.02801780 -0.05246179 -0.01348614 +Cl 8.01962856 5.33254468 5.34192242 -0.03579835 0.05991586 0.01593493 +Cl 2.69326454 2.66047862 2.66693164 -0.05819961 0.04533473 -0.03504825 +Cl 8.00627804 2.72011036 2.65875953 0.02631583 -0.06537724 -0.03339061 +Cl 2.67209788 8.02737648 2.69217635 0.01165181 -0.02964228 -0.07410191 +Cl 8.02074387 8.00398144 2.68472909 -0.06513185 0.00564797 -0.02554898 +Cl 2.67207556 2.68602847 8.01709578 -0.01330881 -0.04453514 -0.00571675 +Cl 8.00775914 2.67029807 7.98502714 0.00362894 0.01033797 0.05876670 +Cl 2.65623817 8.01519337 8.01402265 0.01820881 0.03426701 0.00744787 +Cl 8.02102446 8.01209824 8.03457240 -0.03878291 -0.00901120 -0.07230491 +Cl 0.01959651 10.66835713 2.68581397 -0.04058780 0.03383558 -0.06301149 +Cl 5.33642445 0.02394971 2.66393292 0.01986689 -0.05325449 -0.04465101 +Cl 10.67179413 5.35030380 2.65893911 0.03391336 -0.01403599 -0.00050359 +Cl 5.32927081 5.31349482 2.63205924 -0.00946221 0.07584786 0.03213188 +Cl 0.00098900 10.66474257 7.99023651 0.00852684 0.03223032 0.03066578 +Cl 5.35990192 10.63576371 7.99713743 -0.04392822 0.05968944 0.02995308 +Cl 0.01844885 5.34264963 8.02645527 -0.03096953 -0.03881396 -0.03761888 +Cl 5.31211675 5.32503090 8.00882908 0.04275510 0.02386405 -0.00528594 +Cl 10.66472196 2.67696420 0.00432928 0.03570185 -0.01997714 0.00239189 +Cl 5.32821860 2.65741936 0.00148826 -0.00371355 -0.00146745 -0.04486491 +Cl 10.63886269 7.99154945 0.00360816 0.05701412 0.05290662 0.01721793 +Cl 5.34731629 8.01540328 10.66263121 -0.01422900 -0.00862655 0.05617633 +Cl 10.66785061 2.67112948 5.31589414 0.04541846 0.02635611 0.04391863 +Cl 5.36909528 2.64653350 5.32708012 -0.07246893 0.07004817 0.03420338 +Cl 0.00397405 8.02191246 5.32421060 -0.01831214 -0.00853847 0.02630137 +Cl 5.31218006 8.01793926 5.31483733 0.06455648 -0.03058267 0.02310478 +64 +Lattice="9.91427712 0.0 0.0 0.0 9.91427712 0.0 0.0 0.0 9.91427712" Properties=species:S:1:pos:R:3:forces:R:3 config_type=test data_type=rattled virial="15.39594498357068 -0.005517146711793544 0.002783413751335022 -0.005517146711793544 15.42113630129463 -0.005560842451467488 0.002783413751335022 -0.005560842451467488 15.415348762864129" energy=-243.87617308 pbc="T T T" +Li 0.00169147 9.89845611 9.90411221 0.00905203 0.04630908 0.05600880 +Li 4.99385311 9.91364608 9.91330959 -0.05471834 -0.01758657 -0.02416411 +Li 0.02979330 4.96916398 9.89738161 -0.05572727 -0.02143041 0.00413855 +Li 4.96708258 4.94919455 0.01122713 0.00752332 0.02186018 -0.02213442 +Li 9.89201620 9.89512105 4.95350478 0.02442777 0.05250653 0.01740802 +Li 4.94193849 9.88004253 4.93258704 0.03688132 0.08208329 0.06707936 +Li 9.90863401 4.94280331 4.95305735 0.02929751 0.01813360 -0.00018644 +Li 4.95700620 4.97792285 4.95510028 0.00708832 -0.05845070 -0.01510183 +Li 0.00394093 2.50801885 2.47508639 -0.03521811 -0.09672681 0.00160565 +Li 4.92677291 2.48164122 2.49276405 0.06115432 -0.00676453 -0.01863759 +Li 0.04036876 7.42084971 2.46306196 -0.12653725 0.02207785 0.02003827 +Li 4.94846337 7.43791406 2.50852616 0.03342132 -0.03190213 -0.07765861 +Li 9.91414883 2.47873981 7.43437179 0.00227514 -0.01292415 0.02079343 +Li 4.93758860 2.48337126 7.43150498 0.03779825 -0.00009024 0.00155617 +Li 9.88959275 7.42571246 7.42825696 0.06112745 0.01367257 0.03497649 +Li 4.95152341 7.41309090 7.41920761 -0.00020795 0.08438732 0.06157105 +Li 2.47983285 9.89841160 2.46115148 -0.01587881 0.03669540 0.01420891 +Li 7.42891825 0.01489670 2.47670113 0.05223429 -0.03034729 -0.00549745 +Li 2.47860249 4.93210382 2.46240792 0.01296470 0.02154954 0.00148990 +Li 7.44472408 4.94690336 2.47983712 -0.02609970 0.01489888 -0.02534150 +Li 2.47055101 9.89412546 7.43410232 0.01429255 0.01898772 0.01344752 +Li 7.44059003 0.01250865 7.41111964 -0.02662713 0.01232515 0.02496122 +Li 2.49135989 4.98158518 7.43009101 -0.01120556 -0.04024800 -0.02123008 +Li 7.44190387 4.97434281 7.45682466 0.00631551 -0.01892941 -0.01155620 +Li 2.49549741 2.46923727 9.89998668 -0.05661233 0.00900272 0.01471817 +Li 7.43099459 2.45863345 9.88589562 0.01231091 0.02639029 0.09028896 +Li 2.48327152 7.43902020 0.02031515 0.00262335 0.01149796 -0.05516905 +Li 7.41035039 7.44278891 9.91304517 0.03270874 -0.03468824 0.03753893 +Li 2.48063680 2.46212249 4.96272040 -0.00233471 0.04254352 -0.00116981 +Li 7.41724250 2.49538032 4.95142526 0.04113793 -0.05287431 0.02196797 +Li 2.46909421 7.43912767 4.93453014 -0.00496391 -0.00856816 0.07692575 +Li 7.44196890 7.41226583 4.95776038 0.00014824 0.04332455 -0.00979285 +Cl 2.48888152 9.90474008 9.91127309 -0.00302029 0.02089669 0.04011405 +Cl 7.44188255 9.89686002 9.90320535 -0.02408164 0.07016146 0.05265856 +Cl 2.48829757 4.98204114 9.89668513 -0.01965288 -0.08877586 0.05995347 +Cl 7.43575553 4.94740879 0.00778945 0.02805608 0.04719613 -0.02832450 +Cl 2.47769365 0.01876505 4.96113005 -0.01354984 -0.06435091 -0.03137699 +Cl 7.43658377 9.90917137 4.94783857 -0.01905515 0.00048735 0.06017009 +Cl 2.50308372 4.95210766 4.92901136 -0.08253430 -0.00382008 0.07047988 +Cl 7.43310574 4.94437095 4.95148623 0.01231787 0.09084169 0.05135776 +Cl 2.46666788 2.48005920 2.46640337 0.03985908 -0.04664251 0.03153093 +Cl 7.43512538 2.47502671 2.48567375 -0.01763727 -0.01230947 -0.05726201 +Cl 2.46110974 7.42719812 2.48333775 0.08752197 0.00335720 -0.00635630 +Cl 7.42096610 7.43528410 2.48297043 0.07200223 -0.03195739 0.01521051 +Cl 2.47430535 2.48498074 7.44709032 0.00559788 0.01921427 -0.05802245 +Cl 7.44972415 2.48388680 7.47398835 -0.07000580 -0.00413228 -0.15572478 +Cl 2.48339486 7.42066520 7.45224466 -0.02685315 0.05900229 -0.09009046 +Cl 7.44328730 7.46867172 7.45381448 -0.06009155 -0.11478430 -0.09778417 +Cl 0.00113598 9.89104182 2.49362262 0.00810985 0.06516379 -0.05838927 +Cl 4.98009715 9.89928891 2.48724080 -0.12080970 0.04541808 -0.03994283 +Cl 9.90610072 4.93914355 2.47233875 0.04912948 0.11273536 0.01964567 +Cl 4.96367574 4.94952608 2.46443955 -0.03479826 0.03350425 0.04624449 +Cl 0.00077540 9.90894443 7.47052966 0.02071851 0.03772136 -0.14373679 +Cl 4.93987612 0.02424269 7.42784641 0.06039993 -0.08244238 -0.00553483 +Cl 0.00385596 4.94697960 7.41773891 -0.00562294 0.05075386 0.03674607 +Cl 4.97434578 4.98029147 7.43192217 -0.01851174 -0.09739833 0.00302123 +Cl 9.90623248 2.48619604 0.01032463 0.06310522 -0.03005545 -0.01764761 +Cl 4.94200650 2.47399682 0.00303764 0.05149388 0.00559192 0.00618309 +Cl 9.91215318 7.44809137 9.90254665 0.00066763 -0.09210037 0.05433430 +Cl 4.95639737 7.43306975 9.90971507 -0.00603373 0.01850159 0.03657834 +Cl 9.89969768 2.48391000 4.96071970 0.04727885 -0.04718012 0.00002757 +Cl 4.98408923 2.48483768 4.95459357 -0.11188678 -0.01935912 0.02060411 +Cl 0.01026475 7.44811962 4.98489160 -0.03016656 -0.09125297 -0.09235494 +Cl 4.93958206 7.43421812 4.96390803 0.04940118 -0.00070094 -0.01539538 +64 +Lattice="10.16848936 0.0 0.0 0.0 10.16848936 0.0 0.0 0.0 10.16848936" Properties=species:S:1:pos:R:3:forces:R:3 config_type=test data_type=rattled virial="-2.9335042055986276 0.0013090299296457703 -0.0063037407367714385 0.0013090299296457703 -2.957605637375989 -0.0038597863992641326 -0.0063037407367714385 -0.0038597863992641326 -3.04378840877131" energy=-244.36025809 pbc="T T T" +Li 10.15163804 0.00612031 0.01687796 0.01693666 0.00554592 -0.01504661 +Li 5.06353838 10.16711814 0.01212084 0.01467969 -0.00208891 -0.02349894 +Li 0.00896790 5.10286756 10.15614268 -0.03858632 -0.02497850 -0.00193368 +Li 5.08205317 5.09518272 10.13001881 0.00929287 -0.00930592 0.06158816 +Li 10.14898244 10.16285368 5.10525298 0.02448909 0.00524404 -0.01380898 +Li 5.11003339 0.00394222 5.09023778 -0.05678826 -0.01621257 0.01396880 +Li 10.15895457 5.06779572 5.07963124 -0.00168823 0.01791382 0.00613767 +Li 5.08100632 5.10662797 5.09254969 0.01360027 -0.02855823 -0.04208215 +Li 0.04532696 2.54798447 2.53238754 -0.10686641 -0.01497803 0.00418320 +Li 5.06380693 2.52994120 2.54122690 0.04948243 0.05493963 0.00723392 +Li 10.15794728 7.58953757 2.55793180 -0.00510828 0.05948995 -0.00923629 +Li 5.07955253 7.61408826 2.52436541 0.00875163 -0.01342617 0.03386853 +Li 0.01694833 2.54616360 7.61716027 -0.03068706 -0.00922095 0.00872543 +Li 5.08735532 2.55159480 7.63429926 -0.01922828 -0.01853409 -0.01447237 +Li 10.14919943 7.63658706 7.62068477 0.02192690 -0.00293514 0.00080373 +Li 5.08895422 7.63603085 7.61788030 -0.03247593 -0.00551224 0.00704133 +Li 2.53808026 10.15949035 2.54254088 -0.03265556 0.00372677 0.00420187 +Li 7.63380791 10.14618824 2.54266086 -0.01478615 0.03583624 -0.00099517 +Li 2.54598850 5.08464949 2.53165073 0.02652069 0.02093341 0.01273080 +Li 7.64501806 5.07316957 2.51747423 -0.05261007 0.00960706 0.03636687 +Li 2.55089775 10.16296553 7.62790399 -0.00782000 0.00346781 -0.00543349 +Li 7.62770570 0.00222985 7.61671306 -0.00806495 -0.00068380 0.02000553 +Li 2.52545110 5.08435643 7.58582434 0.01971874 -0.00094581 0.01738290 +Li 7.60844374 5.10116983 7.63065914 0.01154591 -0.02661974 -0.01093250 +Li 2.53570063 2.57372631 0.01854580 -0.01511612 -0.04840258 -0.04890985 +Li 7.59481105 2.51725174 0.01756627 0.03760748 0.04085018 -0.01246864 +Li 2.56576998 7.62721283 0.00977049 -0.03381678 -0.00201508 -0.03452482 +Li 7.65260132 7.64383547 0.01362201 -0.05349697 -0.04081782 -0.01333925 +Li 2.54726444 2.51282052 5.07159528 -0.00443831 0.04479522 0.04226383 +Li 7.60243121 2.52638650 5.09691096 0.01925551 0.03744766 -0.02488670 +Li 2.53651401 7.64846223 5.07018959 0.01486413 -0.02478871 0.02770867 +Li 7.61246588 7.63388519 5.09371592 0.00168069 -0.04917462 -0.01944021 +Cl 2.53740996 10.15152425 10.15092594 -0.01787830 0.05992182 0.08877715 +Cl 7.62922935 10.14869711 10.15377739 -0.05809919 0.04954684 0.06371026 +Cl 2.53047942 5.06856833 10.16101806 -0.00363146 0.06694072 0.01242829 +Cl 7.60659683 5.09373534 0.01540302 0.06712354 -0.00255663 -0.08724682 +Cl 2.55000546 0.01947642 5.09160148 -0.02126360 -0.05377986 -0.02605103 +Cl 7.59750417 10.12404472 5.09428525 0.05513731 0.12517580 -0.02780658 +Cl 2.57537411 5.08399576 5.05547579 -0.11328805 -0.01823426 0.05698569 +Cl 7.59905608 5.10591160 5.07706807 0.08682479 -0.06835532 0.03261960 +Cl 2.51922585 2.55232357 2.55122741 0.02879039 -0.04404847 -0.05702755 +Cl 7.63331067 2.56257615 2.53085403 -0.01729253 -0.09677460 0.03955155 +Cl 2.51564959 7.64477605 2.53227945 0.05087464 -0.03468124 0.00146380 +Cl 7.63389913 7.63180920 2.55048236 -0.05156043 0.00131939 -0.01219355 +Cl 2.52692482 2.52566993 7.63607854 0.07003496 0.05714654 -0.03700905 +Cl 7.60387341 2.52626956 7.63816999 0.02194673 0.04841342 -0.04503879 +Cl 2.53994964 7.63052847 7.62741895 -0.01997053 -0.02864482 0.00337369 +Cl 7.58959176 7.63158335 7.60557988 0.11460373 -0.02784468 0.07021517 +Cl 10.13579502 10.16410847 2.58416264 0.08017656 0.03021738 -0.09901880 +Cl 5.04431811 0.00957119 2.55303913 0.09781209 -0.04694638 -0.05665441 +Cl 0.00591471 5.09575297 2.54336157 -0.00074586 -0.03671990 -0.01926837 +Cl 5.08472504 5.09962289 2.54368697 -0.03600927 -0.02173473 -0.03105124 +Cl 0.01202749 0.01607974 7.61740177 -0.06750937 -0.06505188 0.00568775 +Cl 5.08190461 10.16640797 7.63730730 -0.00802607 0.02827376 0.00264012 +Cl 0.01133675 5.07314018 7.61612928 -0.06294928 0.05511930 0.00138887 +Cl 5.06999537 5.07870794 7.61677763 0.00594327 -0.01576141 0.02567993 +Cl 10.13594175 2.54448977 10.13760339 0.07325142 -0.01136897 0.10518398 +Cl 5.08425210 2.56975867 0.01505730 -0.04843789 -0.09167112 -0.01692200 +Cl 10.12745798 7.63970879 10.16410064 0.10897051 -0.03494697 -0.01196477 +Cl 5.09153478 7.60143460 10.16599961 -0.03458141 0.08263879 0.01675240 +Cl 10.14632012 2.54564003 5.08662360 0.01684806 -0.00130501 -0.00884605 +Cl 5.09496135 2.53591987 5.05996040 -0.02884315 -0.00151782 0.06316083 +Cl 0.00750475 7.62083180 5.08644768 -0.01170430 -0.00329961 0.02711784 +Cl 5.08150997 7.60542380 5.10822503 -0.05266634 0.09993116 -0.09383950 +64 +Lattice="10.67691382 0.0 0.0 0.0 10.67691382 0.0 0.0 0.0 10.67691382" Properties=species:S:1:pos:R:3:forces:R:3 config_type=test data_type=rattled virial="-30.337511355667367 0.0013571258354433064 0.001576116836967685 0.0013571258354433064 -30.32893086934382 -0.0009759673898719951 0.001576116836967685 -0.0009759673898719951 -30.329259952189595" energy=-241.91300708 pbc="T T T" +Li 10.66040325 0.00298751 0.00836098 0.00955166 -0.01302145 -0.00944215 +Li 5.34360863 0.00541853 0.00446498 -0.01223143 -0.00942462 0.00725955 +Li 0.00010997 5.32939947 0.01120393 0.00569214 0.02166640 -0.00952854 +Li 5.33875426 5.34893619 0.00253086 -0.01463424 0.00483376 -0.00701189 +Li 0.00184881 10.67473584 5.34417899 -0.00558010 -0.00303038 0.00686374 +Li 5.34061247 10.66973658 5.34284299 0.00208595 0.04352573 -0.01414387 +Li 10.65471726 5.32868188 5.34115454 0.01721041 0.01582360 -0.00530620 +Li 5.34003869 5.34971358 5.35212955 -0.01248775 -0.04117246 0.00263757 +Li 0.00360837 2.67489864 2.65912030 0.00152334 -0.00026623 0.00391272 +Li 5.33772223 2.68649772 2.64251855 -0.00689535 -0.02046126 0.04299956 +Li 0.00606032 8.01768857 2.68986565 0.00356014 -0.00717291 -0.01176181 +Li 5.35470845 7.99650503 2.66393730 -0.01434999 0.01447888 -0.00673282 +Li 0.00305851 2.69072098 7.99073181 -0.01661391 -0.01801514 0.01080025 +Li 5.33392477 2.66847691 8.02823543 0.01094096 0.00709842 -0.04216884 +Li 0.00202135 8.02052040 8.01734466 0.00620175 -0.00094676 0.01064506 +Li 5.34486018 8.01811820 8.01320554 -0.01677669 -0.00463993 0.01666441 +Li 2.65880811 0.00577247 2.67132882 0.01141723 0.00365605 0.00175725 +Li 8.00707091 10.66952006 2.67696676 -0.00698473 0.00481481 0.01130534 +Li 2.66624767 5.34727722 2.66174490 -0.00472363 -0.00042255 0.00863523 +Li 8.00376715 5.31841602 2.65242993 0.00743213 0.00463420 0.00883173 +Li 2.66596580 0.00635276 8.02018152 -0.01091140 -0.01580849 -0.00275465 +Li 7.99585342 0.00287294 8.02895057 0.01765386 0.00784826 -0.01624109 +Li 2.67445331 5.32685335 7.99912526 -0.00034810 0.02048147 0.00818204 +Li 8.01151646 5.33699545 8.02474643 0.00271087 -0.00523816 -0.00838566 +Li 2.66102431 2.66554097 0.00416506 0.00204338 0.00050502 0.00375473 +Li 8.01132117 2.66307332 10.67611049 0.00632236 0.00137121 -0.00580854 +Li 2.65874821 8.00895506 0.00459695 -0.00399595 -0.00451740 -0.01358531 +Li 8.00571270 7.99679972 0.00857004 0.01682283 0.00022292 -0.00839963 +Li 2.64618308 2.66842854 5.35273226 0.03995337 -0.00383537 -0.01730786 +Li 8.02071942 2.66696847 5.33271988 -0.03780839 -0.01371962 0.00984748 +Li 2.66485936 8.01254592 5.33159849 -0.01436615 -0.00462138 0.00450556 +Li 7.98756376 7.99333965 5.33974956 0.02440132 0.01083949 -0.00273652 +Cl 2.66434868 10.66851867 10.67514978 0.00833864 0.02037059 0.00046742 +Cl 8.01817426 0.00456684 0.00084668 -0.03159177 0.00840569 0.01462176 +Cl 2.67567453 5.35081234 10.66249070 -0.02303920 -0.03845263 0.03402943 +Cl 8.00934274 5.34468913 10.67335307 -0.01003436 -0.02540044 0.00629209 +Cl 2.66407417 0.01678176 5.34399641 -0.00514229 -0.03056604 0.00590836 +Cl 8.00359376 0.02223777 5.33167045 0.01033273 -0.06344139 -0.00319275 +Cl 2.66541658 5.33439466 5.32805461 0.00715817 -0.00331307 0.02133474 +Cl 8.00746040 5.33918070 5.34374604 -0.00597503 0.02852553 -0.00431999 +Cl 2.67627532 2.65172728 2.67026582 -0.02713670 0.03026554 -0.03071958 +Cl 8.01304347 2.68443932 2.67305848 0.00293478 -0.00554184 -0.03162698 +Cl 2.65690676 8.00244802 2.67633309 0.02341877 0.00853557 -0.01163508 +Cl 8.01326608 8.00503418 2.66839939 -0.03316677 0.00137919 0.00920843 +Cl 2.67605090 2.66702047 8.00989015 -0.02138890 0.00047389 0.00461514 +Cl 8.01270031 2.66662147 7.99207059 -0.00682240 0.01736375 0.04638747 +Cl 2.66227084 8.01104176 8.02495324 0.00492079 0.00773165 -0.04126507 +Cl 8.01913529 8.01011554 8.03347470 -0.03553600 -0.00668294 -0.05642177 +Cl 0.00657121 10.66806063 2.66106457 -0.01611971 0.01896978 0.00893412 +Cl 5.33787427 0.00794480 2.67153947 0.01379688 -0.02958941 -0.03349989 +Cl 0.00887166 5.33679900 2.67438028 -0.01314048 -0.02166437 -0.01917350 +Cl 5.33632847 5.33428021 2.65042865 0.00965130 0.01533364 0.02101330 +Cl 10.66881421 0.00724333 8.00727644 0.01331666 -0.01121260 -0.00339058 +Cl 5.35032003 10.66739845 8.01773426 -0.00929183 0.00342378 0.00652131 +Cl 0.00083856 5.34142637 8.01493435 -0.00299879 -0.02583717 -0.02497954 +Cl 5.32608952 5.32880530 8.00061949 0.02663112 0.02392873 -0.00215380 +Cl 10.66588564 2.66591263 10.67128826 0.02137059 0.01720729 0.01852334 +Cl 5.33483776 2.67665339 10.67425698 0.01532034 -0.01886597 -0.00297151 +Cl 10.66089920 7.99859675 0.00023970 0.02028503 0.01249277 0.00945040 +Cl 5.32821102 7.99329961 10.66826712 0.03072623 0.02487853 0.02654717 +Cl 10.66881730 2.66135402 5.33301339 0.02058156 0.02494285 0.00888881 +Cl 5.34615625 2.65715767 5.33948563 -0.01496180 0.02962710 0.00229366 +Cl 0.00483440 8.00513017 5.32524925 -0.01867490 0.01223323 0.02672307 +Cl 5.32155269 8.01787071 5.33062272 0.03942143 -0.02100729 0.01630318 +64 +Lattice="10.16848936 0.0 0.0 0.0 10.16848936 0.0 0.0 0.0 10.16848936" Properties=species:S:1:pos:R:3:forces:R:3 config_type=test data_type=rattled virial="-3.011610209304302 -0.002094765504833796 -0.001788540331695222 -0.002094765504833796 -3.0396842079075 -0.00031511714788576197 -0.001788540331695222 -0.00031511714788576197 -3.0631897723793124" energy=-244.37841023 pbc="T T T" +Li 10.14825864 0.01666849 0.00128967 0.03873456 -0.02257359 -0.00297603 +Li 5.07049434 10.15862399 0.00696481 -0.00491893 0.00588317 -0.02987542 +Li 10.16372857 5.10822360 10.16688294 -0.01059802 -0.02420954 -0.02229086 +Li 5.08236646 5.08984721 10.14449600 -0.01081871 0.00317662 0.04312385 +Li 10.15668100 10.16278728 5.09698946 0.02422281 0.02168248 -0.00695394 +Li 5.10993801 10.16756769 5.07943793 -0.04897440 -0.00791595 0.02454957 +Li 10.16274528 5.07748975 5.07084709 -0.01647415 -0.00452357 0.02578838 +Li 5.08523052 5.08252234 5.09895330 0.02282127 0.00282898 -0.04053756 +Li 0.03186540 2.54847714 2.53497948 -0.07708887 -0.01986704 0.01237405 +Li 5.05713701 2.54197266 2.52396254 0.04924650 0.02591929 0.02953868 +Li 10.15422571 7.60219611 2.54297141 0.00246488 0.04349027 -0.00815209 +Li 5.07742335 7.61742068 2.54334632 0.00490397 -0.01320373 0.00885759 +Li 0.00552139 2.55559600 7.63253258 -0.00002154 -0.01163941 -0.01990242 +Li 5.08547995 2.56323426 7.62578548 -0.02129571 -0.04251616 -0.00341245 +Li 10.15443051 7.64186593 7.60867832 0.01392767 -0.00898862 0.02873623 +Li 5.07882915 7.62873984 7.61227390 -0.00375939 0.01669575 0.01372745 +Li 2.54235164 10.16044883 2.55535449 -0.02931299 -0.00506148 -0.01282906 +Li 7.63164192 10.15276328 2.53751693 -0.01098521 0.02581035 0.01527570 +Li 2.53969604 5.08539840 2.54769396 0.02139209 0.01237437 -0.01911878 +Li 7.63677854 5.07718317 2.51723872 -0.04826505 0.00168882 0.04318905 +Li 2.55666053 10.15481101 7.62667950 -0.00338196 0.03418430 0.00239720 +Li 7.63077343 0.00582380 7.63631434 -0.01495562 -0.00425857 -0.00728496 +Li 2.52954941 5.09332311 7.59045822 0.00132635 -0.01569844 0.04216582 +Li 7.61700662 5.10011739 7.62382297 0.01126900 -0.01538542 -0.01012179 +Li 2.53600508 2.55962078 0.01585827 -0.00827296 -0.02692045 -0.05143516 +Li 7.60012103 2.53433531 0.03197695 0.02452185 0.01857174 -0.02999892 +Li 2.56701856 7.63646118 0.00730321 -0.03570277 -0.01211637 -0.02386981 +Li 7.65249129 7.64798960 0.02208270 -0.04396209 -0.04460124 -0.03022732 +Li 2.54850378 2.53332721 5.07879630 -0.00902003 0.00154949 0.04824274 +Li 7.60270911 2.52622696 5.09301846 0.02850542 0.03362231 -0.01187671 +Li 2.52816202 7.63750314 5.07638027 0.03241430 -0.00022588 0.01912662 +Li 7.62983773 7.63582199 5.08913705 -0.02315021 -0.04602503 -0.00808697 +Cl 2.54436449 10.15052255 10.14872538 -0.02719993 0.05638437 0.09801517 +Cl 7.62413209 10.14873809 0.00614360 -0.02877691 0.06690811 0.00206849 +Cl 2.52004228 5.08212892 10.15463276 0.02557614 0.02046573 0.04891297 +Cl 7.60364238 5.08518049 0.00887546 0.06412595 0.00476752 -0.06456241 +Cl 2.56567480 0.01355653 5.10153437 -0.06599291 -0.04176303 -0.06998651 +Cl 7.60429377 10.13289456 5.09179977 0.05726364 0.10120417 -0.03304123 +Cl 2.57162184 5.08124487 5.07640427 -0.10127586 0.00524614 -0.00131586 +Cl 7.60957864 5.09560400 5.07677481 0.04720324 -0.03111807 0.03873245 +Cl 2.52536497 2.53802454 2.55562477 0.00265499 0.01957832 -0.05294380 +Cl 7.63290780 2.55242332 2.54333442 -0.01837696 -0.07356137 -0.00010767 +Cl 2.51572759 7.62874268 2.53314956 0.05225205 -0.01670420 0.02688231 +Cl 7.62851369 7.62805926 2.54354471 -0.03783337 0.01063723 0.01245098 +Cl 2.53786978 2.52750026 7.63720378 0.02944824 0.06622230 -0.03441130 +Cl 7.61447863 2.52843484 7.63539318 0.00399217 0.03550950 -0.01290143 +Cl 2.53565752 7.64938106 7.63109232 -0.00077901 -0.08969851 -0.02050893 +Cl 7.61149916 7.64188159 7.60632188 0.04765725 -0.04258518 0.07034070 +Cl 10.15100322 10.16214575 2.56044179 0.04798847 0.02729977 -0.03014441 +Cl 5.04545383 0.01040053 2.53725651 0.09563354 -0.04123549 0.00018094 +Cl 10.14675035 5.09239788 2.54476228 0.07262437 -0.03759185 -0.01875465 +Cl 5.09107058 5.08422465 2.54707307 -0.06120639 0.00799506 -0.03384088 +Cl 0.02444423 0.01293381 7.62314493 -0.10245642 -0.04391538 -0.00995203 +Cl 5.07685849 0.00002878 7.62470010 0.04408765 0.01552041 0.03114273 +Cl 0.00443539 5.08474497 7.61364116 -0.03973208 0.02960901 0.01263976 +Cl 5.06854199 5.08113363 7.62335176 0.02569279 0.01089372 0.01464204 +Cl 10.15268295 2.53542395 10.13996949 0.02132401 0.02413527 0.10677532 +Cl 5.07504870 2.56427805 0.00943127 -0.00681113 -0.06778871 -0.00949542 +Cl 10.14079070 7.62547046 0.00247023 0.05661052 0.01112632 -0.02544290 +Cl 5.09343537 7.61359682 0.00185707 -0.02642612 0.02979844 0.00277783 +Cl 10.15543434 2.55382790 5.09030215 0.01424622 -0.03489232 -0.01926089 +Cl 5.09340151 2.54513120 5.07264508 -0.01872490 -0.02066615 0.02136526 +Cl 0.00274295 7.61929626 5.08428698 0.00988126 0.01616034 0.00144582 +Cl 5.08292461 7.60770774 5.09889930 -0.03746260 0.06031107 -0.06984511 +64 +Lattice="10.42270159 0.0 0.0 0.0 10.42270159 0.0 0.0 0.0 10.42270159" Properties=species:S:1:pos:R:3:forces:R:3 config_type=test data_type=rattled virial="-18.103834035138526 -0.0019932263746301614 0.0006956116238524942 -0.0019932263746301614 -18.093318273124314 -0.0022159264020852943 0.0006956116238524942 -0.0022159264020852943 -18.115369271844475" energy=-243.63816253 pbc="T T T" +Li 10.40733801 10.41428682 0.01060062 0.03115830 0.00453354 0.00475949 +Li 5.21144439 0.01673625 0.00586454 -0.02034712 -0.03571102 -0.00507890 +Li 10.42225466 5.21425373 0.00270042 -0.01132787 -0.00534047 -0.00120156 +Li 5.20148143 5.20347332 10.41257041 0.01124426 0.02276834 0.00909787 +Li 0.00395771 10.41840431 5.20124901 -0.00710468 -0.02269139 0.00290056 +Li 5.21863512 10.41713493 5.22301786 0.00192515 -0.00071459 -0.00676875 +Li 10.41670249 5.18330424 5.22056947 -0.00848403 0.04617029 -0.00999436 +Li 5.18715616 5.18783760 5.20962563 0.02997668 0.02308231 -0.00663302 +Li 0.01349563 2.61170608 2.60385382 0.00248760 -0.01217402 -0.00945654 +Li 5.21951604 2.60405581 2.58727328 -0.01756206 0.01260367 0.03541386 +Li 10.41946107 7.80293095 2.60149308 0.00098518 0.01635418 0.02190841 +Li 5.21504356 7.82577313 2.60639936 -0.00126970 -0.02120356 0.00803603 +Li 0.01577955 2.60286815 7.81267597 -0.00971888 0.00367562 0.01415070 +Li 5.23182776 2.60701044 7.82535987 -0.01908898 0.00439756 -0.03052868 +Li 0.01687613 7.83201331 7.82771394 -0.03365116 -0.01018313 -0.02894459 +Li 5.21299727 7.82770383 7.82640350 0.01584503 -0.01373226 -0.02469455 +Li 2.60474475 10.40193165 2.62838771 -0.00302267 0.00676363 -0.02239620 +Li 7.81148246 0.02250147 2.59797531 0.01292782 -0.03339711 0.02798762 +Li 2.59923594 5.21286240 2.61135911 0.01798880 -0.00003152 -0.00395361 +Li 7.81821344 5.20891907 2.60702097 -0.01411584 0.01749932 0.00562087 +Li 2.59900987 10.41369398 7.82811376 0.00719162 0.01077502 -0.00493369 +Li 7.82157695 10.42240506 7.81773514 -0.00169071 -0.01368896 -0.01573514 +Li 2.59962981 5.20923634 7.81319345 0.00997156 -0.00055993 -0.00639976 +Li 7.82059993 5.20489477 7.81420008 -0.01030229 0.02576869 -0.00448375 +Li 2.61498527 2.61122215 10.41033912 -0.02351508 -0.01685784 0.01989662 +Li 7.82930622 2.59211838 10.41716213 0.00508613 0.02394565 0.00599286 +Li 2.61587495 7.79735386 10.39177504 -0.00335767 0.02852762 0.03678682 +Li 7.81340066 7.81384873 10.41739998 -0.00238207 -0.00957380 0.00386505 +Li 2.60186131 2.59877348 5.21536635 0.02483795 0.00389197 -0.01599204 +Li 7.83367969 2.60749624 5.21555854 -0.03098264 0.00249802 -0.00539916 +Li 2.60859990 7.80369337 5.21338645 -0.00089687 0.01145255 -0.02330325 +Li 7.81530645 7.81936932 5.21235533 0.00638360 -0.00329389 -0.00133761 +Cl 2.60167318 10.39405876 0.00954813 0.00425747 0.04936127 -0.02976317 +Cl 7.82119715 10.42024673 0.00012236 -0.01339646 0.02493345 0.00362378 +Cl 2.59919112 5.22309645 10.40856768 -0.00180838 -0.00971979 -0.00707996 +Cl 7.81334239 5.22315992 10.41919717 -0.01034218 -0.04126420 0.01274308 +Cl 2.61201907 0.00097390 5.21419254 -0.00399703 0.02597270 -0.00956041 +Cl 7.83030940 0.00288886 5.23284689 -0.02705888 0.01940445 -0.03027176 +Cl 2.62490080 5.21159344 5.21021410 -0.06940301 -0.01210988 0.00782471 +Cl 7.81831829 5.23414462 5.20758215 0.00691174 -0.06198972 0.00517818 +Cl 2.60194209 2.61993261 2.59536088 0.01598102 -0.04065550 0.01068177 +Cl 7.81219464 2.60488442 2.62509977 0.00508103 -0.00619374 -0.05821246 +Cl 2.62163464 7.81575963 2.60968897 -0.03259319 -0.01795145 -0.00555955 +Cl 7.81885611 7.82550204 2.61632385 -0.01310157 -0.01484830 -0.04067064 +Cl 2.59924730 2.61641901 7.81316813 -0.00090352 -0.02607304 0.01035072 +Cl 7.80840318 2.61114836 7.82182970 0.02438258 -0.00502336 0.00344938 +Cl 2.60058922 7.83337451 7.78171033 -0.01069921 -0.03761351 0.06863831 +Cl 7.82609842 7.82218230 7.81064667 -0.01517901 0.00164052 0.02995113 +Cl 0.00774334 10.41138994 2.61793124 -0.01625954 0.03753251 -0.01896764 +Cl 5.22108695 10.41091716 2.60648701 -0.00667969 0.03602818 -0.00788111 +Cl 0.00284404 5.19009891 2.59507353 -0.00440358 0.04691573 0.01723681 +Cl 5.19878070 5.20480190 2.59721842 0.03039442 0.00231343 -0.01725039 +Cl 0.00369568 0.00485510 7.81216828 0.00246101 0.01196963 0.02179715 +Cl 5.21153194 0.00108511 7.81865026 -0.00204421 0.01031745 0.00485620 +Cl 10.40742472 5.21085040 7.82202857 0.04062081 -0.00161877 -0.01356553 +Cl 5.19965152 5.21011570 7.80734840 0.01771098 -0.00441281 0.02946933 +Cl 0.00411134 2.61035196 0.00631595 -0.01877479 -0.02553319 -0.01988609 +Cl 5.20069473 2.59087068 10.41936851 0.02229521 0.02139501 0.00049465 +Cl 10.40281799 7.82548911 0.01841097 0.04480831 -0.02371146 -0.04590308 +Cl 5.19636764 7.80376330 10.39973652 0.03392715 0.02545983 0.02219216 +Cl 10.41490312 2.61385878 5.19507366 0.02584271 -0.00544391 0.04546173 +Cl 5.21375719 2.62000432 5.20728928 -0.00059903 -0.04547593 0.01007702 +Cl 10.42019754 7.81729895 5.20425012 0.02749224 -0.01920374 0.00752547 +Cl 5.21989022 7.81360557 5.20331104 -0.01411276 0.02004362 0.02383865 diff --git a/tests/test_data/nep/LiCl/outputs/train.xyz b/tests/test_data/nep/LiCl/outputs/train.xyz new file mode 100644 index 000000000..309d55670 --- /dev/null +++ b/tests/test_data/nep/LiCl/outputs/train.xyz @@ -0,0 +1,528 @@ +64 +Lattice="10.42270159 0.0 0.0 0.0 10.42270159 0.0 0.0 0.0 10.42270159" Properties=species:S:1:pos:R:3:forces:R:3 config_type=test data_type=rattled virial="-17.969397385940137 0.0004251815806758506 0.003901013618364103 0.0004251815806758506 -17.966126720887416 -0.015537745510247213 0.003901013618364103 -0.015537745510247213 -18.025356681088265" energy=-243.60764884 pbc="T T T" +Li 0.00340218 10.41852844 0.00828917 0.02330814 -0.00620376 0.01964523 +Li 5.24598783 0.02832619 10.41390733 -0.04599417 -0.04816409 0.01153241 +Li 0.02272993 5.20474624 0.00487407 -0.01970765 0.00698609 -0.00383069 +Li 5.21127221 5.17828811 10.41163258 0.00186340 0.03160859 0.01068406 +Li 0.01991747 10.39380194 5.20663275 -0.00991191 0.01371881 -0.01795772 +Li 5.22805234 10.40368704 5.20991403 -0.01079408 0.00074069 0.00069748 +Li 10.40426477 5.18052597 5.24110000 0.02410278 0.02882553 -0.02475795 +Li 5.21005963 5.18304503 5.20770347 -0.00636808 0.02861382 0.00032432 +Li 10.40264216 2.61115795 2.60300854 0.04123054 -0.03345293 0.01394323 +Li 5.21571488 2.58485584 2.58497873 -0.02251938 0.02438432 0.04435364 +Li 10.40216741 7.79454651 2.59873450 0.03081313 0.03967793 0.02443647 +Li 5.20279824 7.83008876 2.57901454 -0.00957088 -0.03073398 0.04752122 +Li 0.03224138 2.60189050 7.81595932 -0.02107146 0.00249553 -0.01368508 +Li 5.21834266 2.58948415 7.82080870 -0.00109618 0.02875287 -0.03581051 +Li 0.00492827 7.84878656 7.83588618 -0.00894312 -0.02017588 -0.03879184 +Li 5.22197924 7.81858209 7.83262033 -0.00451488 -0.02101832 -0.04885965 +Li 2.63082110 10.41481244 2.62855729 -0.04833996 0.00522537 -0.01566650 +Li 7.80801869 0.00930362 2.62107004 0.04457965 -0.00914179 0.02237043 +Li 2.61613406 5.19508784 2.61563825 -0.00083031 0.00787582 0.01388899 +Li 7.81596589 5.22091133 2.62385499 -0.00771289 -0.01001717 0.00303452 +Li 2.61059335 10.40101768 7.84197804 -0.01610659 0.00803626 -0.02486527 +Li 7.81580142 10.40739846 7.82899448 0.02121229 0.00948690 -0.03335517 +Li 2.61519779 5.21270126 7.80967391 -0.00070283 0.01333772 -0.02236759 +Li 7.83572952 5.20084700 7.84224361 -0.02177152 0.02048558 -0.02644703 +Li 2.62736014 2.59369805 10.40233490 -0.03213034 -0.01184241 0.03638916 +Li 7.85879454 2.60297821 10.39705195 -0.00868474 0.01135865 0.02655431 +Li 2.62813371 7.80939719 10.41634968 -0.02312106 0.02381802 0.01647698 +Li 7.83576183 7.82119871 0.00894580 -0.01131806 -0.01102548 -0.00853733 +Li 2.60752418 2.59011430 5.22583283 0.00386977 0.02048677 -0.03763283 +Li 7.80992823 2.59609026 5.20612944 0.01105434 0.00562801 0.00459613 +Li 2.61239033 7.82319893 5.21413115 0.00163946 -0.01397004 -0.02272706 +Li 7.83601104 7.80283589 5.20379809 -0.01400591 0.01630296 0.01509320 +Cl 2.59055477 10.38708597 0.00964100 0.05040635 0.06395836 -0.04920392 +Cl 7.82833316 0.00021439 0.00167034 -0.06222308 0.01143214 -0.01217068 +Cl 2.59001706 5.24801056 10.39221071 0.01867079 -0.06628568 0.02123739 +Cl 7.80505541 5.20446691 0.01207397 0.01562669 0.01675398 0.01590319 +Cl 2.60986366 0.02766216 5.20773922 0.00696690 -0.04659593 0.00258810 +Cl 7.84050958 0.01210941 5.23343942 -0.05894226 0.01062204 -0.00311915 +Cl 2.62624898 5.21982977 5.22659827 -0.05745272 -0.02652841 -0.03304907 +Cl 7.81805835 5.24202085 5.21230187 0.01005750 -0.08707016 -0.01414007 +Cl 2.60506181 2.59686478 2.57923196 0.00916048 0.01093422 0.00902719 +Cl 7.83434476 2.60264604 2.63065715 -0.04306756 0.00210886 -0.06425517 +Cl 2.62941998 7.83760894 2.59358069 -0.04678129 -0.06117643 0.02190490 +Cl 7.82268645 7.82510702 2.63564765 -0.04111664 -0.03050457 -0.09276790 +Cl 2.61744742 2.63239545 7.80282245 -0.02596243 -0.04534737 0.06111277 +Cl 7.81342150 2.64209513 7.84760411 0.01088781 -0.09823690 -0.05021785 +Cl 2.57973131 7.82934906 7.77268437 0.05267218 -0.02347170 0.08584594 +Cl 7.83281627 7.84364723 7.79721899 -0.05454063 -0.02545663 0.07250434 +Cl 10.41356495 10.39742185 2.61506886 0.00426185 0.04457420 -0.02938340 +Cl 5.20854261 10.41433258 2.63237065 0.05603884 0.01625503 -0.06065366 +Cl 0.02010529 5.19097087 2.61136734 -0.02815428 0.05731942 -0.03918253 +Cl 5.18803605 5.18226677 2.60557138 0.04974313 0.02949731 -0.04669130 +Cl 0.02712039 10.42179221 7.81224301 -0.04255270 0.04842260 0.01523354 +Cl 5.18431921 0.00847897 7.79273567 0.06535491 -0.01978920 0.07082107 +Cl 10.39162589 5.21083081 7.80753674 0.05664080 -0.00512892 0.03157100 +Cl 5.21924359 5.19559584 7.80640577 -0.00000199 0.03481767 0.06716792 +Cl 0.01142714 2.59147103 0.00037939 -0.00816408 0.02941614 -0.02224724 +Cl 5.20057872 2.56542126 0.00998432 0.01777869 0.05171181 -0.02945868 +Cl 10.38255303 7.84134361 10.41208920 0.05331425 -0.08056585 0.02204414 +Cl 5.18792119 7.80503675 0.00144771 0.08917710 0.03377570 -0.04086811 +Cl 0.00958826 2.60336917 5.18457998 -0.01502254 0.01998384 0.08231450 +Cl 5.20948211 2.60986282 5.19913643 0.03828393 -0.02262525 0.02412018 +Cl 10.42065072 7.82694402 5.18975986 0.02904360 -0.03503627 0.02877476 +Cl 5.21863064 7.79475121 5.20570878 -0.00856109 0.06013551 0.01898826 +64 +Lattice="9.91427712 0.0 0.0 0.0 9.91427712 0.0 0.0 0.0 9.91427712" Properties=species:S:1:pos:R:3:forces:R:3 config_type=test data_type=rattled virial="15.535658917934336 -0.021471584072088327 0.0012015720173424098 -0.021471584072088327 15.474734575807448 0.00033526018524886674 0.0012015720173424098 0.00033526018524886674 15.53302019157935" energy=-243.82947625 pbc="T T T" +Li 9.90840410 9.89159315 0.00126685 0.01196386 0.07139768 0.02274300 +Li 4.97701718 0.00132494 9.91116771 -0.03818569 -0.01781022 -0.00363832 +Li 0.02961722 4.97743616 0.00772907 -0.05722147 -0.04652518 -0.05145602 +Li 4.96029973 4.93480734 0.01324686 0.03424024 0.06063759 -0.04477250 +Li 9.90458205 9.89411971 4.93134260 -0.02215159 0.04393695 0.06572525 +Li 4.94089521 9.85863403 4.92653884 0.05971959 0.12166906 0.06244505 +Li 0.00127815 4.94833736 4.95248896 0.02824282 0.01900932 0.00917790 +Li 4.95223159 4.97231811 4.93997903 0.02357513 -0.05704685 0.02591550 +Li 0.00680635 2.51307057 2.47364575 -0.06471631 -0.11470568 0.00085680 +Li 4.91560319 2.47985070 2.49623295 0.10201099 -0.01555470 -0.01811949 +Li 0.05634313 7.42825528 2.46631394 -0.16641174 0.01607474 0.01606057 +Li 4.96097043 7.42519028 2.49407680 0.00260863 0.00122065 -0.05636506 +Li 9.91401796 2.47558409 7.41236735 -0.00885999 -0.01797185 0.07956428 +Li 4.92161977 2.47017020 7.44365969 0.08252171 0.05629390 -0.04416990 +Li 9.88436208 7.42146152 7.42681563 0.09229668 0.03098137 0.01008676 +Li 4.93453331 7.43694782 7.41804585 0.01835108 0.02810063 0.05373990 +Li 2.47523045 0.00008278 2.46381237 0.00980151 -0.00777574 0.02208723 +Li 7.42448587 0.01433743 2.48075637 0.06080620 -0.03075928 -0.00998712 +Li 2.46212021 4.93158570 2.44451949 0.04011456 0.03211644 0.03799039 +Li 7.44308238 4.93888350 2.47559777 -0.03709336 0.01913472 0.00555675 +Li 2.47600852 0.00349082 7.43030456 -0.02778672 -0.03501845 0.04484236 +Li 7.43931426 0.02891132 7.42335168 -0.01385931 -0.02416642 -0.02392003 +Li 2.48368703 4.96306234 7.44754043 0.01441923 0.01154698 -0.07516915 +Li 7.44428329 4.98825075 7.45586188 -0.00583026 -0.05436756 -0.00125103 +Li 2.49041248 2.46326560 9.91041016 -0.07141075 0.01733146 -0.00896216 +Li 7.42694392 2.45770944 9.87120524 0.02497947 0.03845218 0.14384064 +Li 2.46696819 7.44380404 0.02057272 0.03336725 0.03346449 -0.06982329 +Li 7.40424171 7.45624983 9.90701065 0.02852407 -0.04706710 0.04221403 +Li 2.47547761 2.44776780 4.95778596 0.02487430 0.08545669 0.00783018 +Li 7.42451046 2.48367384 4.96359652 0.02770642 -0.04300612 0.01566767 +Li 2.46903670 7.44076710 4.92810391 -0.01500749 -0.02260755 0.09233531 +Li 7.44286972 7.39963157 4.97402089 -0.00810895 0.06704139 -0.04640751 +Cl 2.47179188 9.91081089 0.02458651 0.04818634 0.00133734 -0.06587720 +Cl 7.44123049 9.90551191 9.88467715 -0.05061132 0.02327529 0.13283705 +Cl 2.50062984 5.00187812 9.88877383 -0.08234039 -0.15433993 0.10245157 +Cl 7.43920470 4.95628028 0.01797726 0.00929852 0.03281497 -0.06138729 +Cl 2.47497248 0.01849280 4.96691652 -0.00533534 -0.03831231 -0.05945976 +Cl 7.43578765 9.90237642 4.94042230 -0.00057175 -0.00389323 0.11251271 +Cl 2.50438150 4.95867666 4.91678963 -0.09437464 -0.07461213 0.08841660 +Cl 7.44787662 4.94524024 4.96960130 -0.03906270 0.07144315 -0.01718325 +Cl 2.46878438 2.46711254 2.46091275 0.02705435 0.02279409 0.07539715 +Cl 7.43211501 2.46770403 2.50027391 -0.00338643 0.02677797 -0.12924416 +Cl 2.45775753 7.43424221 2.49136346 0.10252085 -0.00727310 -0.04647928 +Cl 7.40594597 7.43461420 2.48942869 0.14571246 -0.04416690 -0.03022734 +Cl 2.48326240 2.47975929 7.44940451 -0.04960242 0.03759908 -0.07233019 +Cl 7.44671289 2.47387209 7.48927141 -0.06236240 0.06566685 -0.20576291 +Cl 2.48041145 7.42565516 7.43051603 -0.03032580 0.06944487 -0.02706548 +Cl 7.45950369 7.45904526 7.43634959 -0.14965953 -0.06276091 -0.01401987 +Cl 0.00258247 9.89493050 2.48589950 -0.01893194 0.04979866 -0.03413553 +Cl 4.99697849 9.89663873 2.48792568 -0.19979938 0.05367191 -0.06340099 +Cl 9.90185681 4.93430836 2.47431308 0.06855824 0.13828497 0.01473005 +Cl 4.95504714 4.95322371 2.46308764 -0.01701166 0.00420611 0.03307819 +Cl 9.90183371 9.91300958 7.48066929 0.08884839 0.03172299 -0.18519595 +Cl 4.93638699 0.04336931 7.42990601 0.05931500 -0.16445681 -0.01378132 +Cl 0.01195037 4.94168676 7.41006863 -0.01244261 0.04611588 0.08933605 +Cl 4.97260097 4.97599978 7.43220701 -0.01315412 -0.06509853 -0.00435826 +Cl 9.90912645 2.48108414 0.01816871 0.05887780 0.02454435 -0.04354126 +Cl 4.92885689 2.47479214 9.90760541 0.08312759 0.00475289 0.07082054 +Cl 0.01062097 7.45061475 9.88630468 -0.06240340 -0.11354616 0.12555768 +Cl 4.94054860 7.44931122 9.90525850 0.04190674 -0.01750300 0.01827792 +Cl 9.88678275 2.48014932 4.97014837 0.11838188 -0.04549574 -0.05056468 +Cl 5.01223220 2.47783007 4.94642162 -0.23061002 -0.00112243 0.05509298 +Cl 0.00392318 7.45338014 4.97799334 -0.00036075 -0.09954078 -0.09516169 +Cl 4.92920637 7.43785101 4.96095010 0.08707831 -0.03161296 -0.00397006 +64 +Lattice="10.12128792 0.0 0.0 0.0 10.12128792 0.0 0.0 0.0 10.12128792" Properties=species:S:1:pos:R:3:force_atom_sigma:R:1:forces:R:3 config_type=test data_type=phonon virial="-0.01658071272377696 -0.0 -0.0 -0.0 -0.01736275319346564 -0.0 -0.0 -0.0 -0.01736275319346564" energy=-244.43352591 pbc="T T T" +Li 0.01000003 0.00000000 0.00000000 0.00162073 -0.01620734 -0.00000000 -0.00000000 +Li 5.06064396 0.00000000 0.00000000 0.00100000 0.00470080 -0.00000000 0.00000000 +Li 0.00000000 5.06064396 0.00000000 0.00100000 0.00017782 -0.00000000 0.00000000 +Li 5.06064396 5.06064396 0.00000000 0.00100000 0.00000338 -0.00000000 0.00000000 +Li 0.00000000 0.00000000 5.06064396 0.00100000 0.00017782 -0.00000000 0.00000000 +Li 5.06064396 0.00000000 5.06064396 0.00100000 0.00000338 -0.00000000 0.00000000 +Li 0.00000000 5.06064396 5.06064396 0.00100000 -0.00018352 -0.00000000 -0.00000000 +Li 5.06064396 5.06064396 5.06064396 0.00100000 0.00016801 -0.00000000 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7.76846985 -0.00401951 -0.06807979 0.08798928 +Cl 7.82582327 7.83957956 7.79677916 -0.01532887 -0.02636652 0.05146580 +Cl 0.00625810 10.39783073 2.61255230 -0.02090235 0.04191755 -0.01979831 +Cl 5.20866945 10.41129811 2.61678923 0.03815871 0.01875951 -0.01865129 +Cl 0.01063793 5.18951596 2.60657769 -0.01460639 0.05376781 -0.03042515 +Cl 5.19622276 5.18814361 2.60849015 0.04029591 0.03197675 -0.05649601 +Cl 0.01596925 0.00448531 7.82044755 -0.02480483 0.02786535 0.00324117 +Cl 5.19861425 10.42015876 7.80691784 0.02860523 0.02518461 0.02258477 +Cl 10.38759793 5.20604908 7.82055740 0.07630124 -0.00320765 -0.00767414 +Cl 5.21371352 5.19960504 7.80523906 0.00304863 0.01058392 0.04646386 +Cl 0.00589706 2.59197549 0.01289632 -0.00487284 0.01296371 -0.03344611 +Cl 5.19855630 2.57435237 0.00487345 0.02072538 0.04813618 -0.01144877 +Cl 10.39520098 7.83424752 10.41367063 0.03906012 -0.05723481 0.01593708 +Cl 5.19255825 7.81255631 10.39629943 0.05952671 -0.00322542 0.03697491 +Cl 0.00531172 2.60162170 5.17992635 -0.00363328 0.01105489 0.08790040 +Cl 5.20607993 2.61436678 5.19135922 0.03812271 -0.04259454 0.04391296 +Cl 0.00143979 7.82035020 5.18773785 0.01325248 -0.02291734 0.04272866 +Cl 5.21642040 7.80327062 5.20512625 0.00119227 0.03816819 0.00836006 +64 +Lattice="10.16848936 0.0 0.0 0.0 10.16848936 0.0 0.0 0.0 10.16848936" Properties=species:S:1:pos:R:3:forces:R:3 config_type=test data_type=rattled virial="-3.0724933241539496 -0.001031469070673776 0.0013636154986104252 -0.001031469070673776 -3.096405406086768 0.00302804223739527 0.0013636154986104252 0.00302804223739527 -3.097054402121139" energy=-244.39678685 pbc="T T T" +Li 10.15884699 0.00704209 0.00725074 0.02148679 -0.01091882 -0.01891965 +Li 5.07870916 10.16652440 0.00013829 -0.01489042 0.00457430 -0.01854037 +Li 10.15269780 5.09364636 0.00274427 0.00383468 -0.00696121 -0.00536161 +Li 5.08140198 5.10512272 10.15133532 -0.00140003 -0.01978969 0.02326251 +Li 10.16564106 10.16781539 5.08890042 0.01655723 0.00376538 0.00565490 +Li 5.10760709 10.15851336 5.08754293 -0.04717900 0.01484785 -0.00307826 +Li 0.00298140 5.07597770 5.07481066 -0.01199582 0.00845832 -0.00160931 +Li 5.07822412 5.08542768 5.09506050 0.02573712 -0.00359847 -0.02526098 +Li 0.01598822 2.54486824 2.53858869 -0.03507238 -0.00340883 0.00103593 +Li 5.06499563 2.55896634 2.52773372 0.02624772 -0.00377968 0.02069438 +Li 10.14934474 7.61305006 2.54811707 0.01184241 0.01998025 -0.01359888 +Li 5.08648449 7.62053895 2.53545954 -0.00702980 0.00204903 0.00565799 +Li 0.00449356 2.56570063 7.63000805 0.00268648 -0.04033511 -0.01095645 +Li 5.09230575 2.55661671 7.62225254 -0.02355761 -0.02466761 -0.00157850 +Li 10.15276237 7.62841211 7.62005595 0.01908582 0.01729419 0.01071546 +Li 5.06300372 7.62955911 7.60807920 0.02054367 0.00416543 0.02218382 +Li 2.54626925 10.16388009 2.54421105 -0.01564654 -0.00703707 0.00309867 +Li 7.62796022 0.00228984 2.53557495 -0.01582809 -0.00595874 0.01656193 +Li 2.54890706 5.07782053 2.53645666 -0.00607355 0.01968796 -0.00876102 +Li 7.63353143 5.07318096 2.53386888 -0.02780434 0.01125574 0.00706557 +Li 2.54439286 10.15393368 7.63383303 -0.00656268 0.03083937 -0.00996144 +Li 7.62132731 10.16459747 7.62914739 0.00174153 0.00532560 -0.00295403 +Li 2.52951728 5.08769627 7.60373715 0.01865079 -0.00565391 0.02557750 +Li 7.62281954 5.08713416 7.61805143 -0.00530963 -0.00548458 0.00316021 +Li 2.54700454 2.55878321 0.00319402 -0.01421405 -0.02454450 -0.02281309 +Li 7.60287659 2.53244743 0.02222700 0.02009253 0.02491373 -0.02509314 +Li 2.55764810 7.62389953 0.00611472 -0.02750250 0.00489735 -0.00538768 +Li 7.64373144 7.64627387 0.00468696 -0.02762612 -0.03971733 -0.00351788 +Li 2.54727563 2.54360857 5.08392702 0.00156417 -0.01707944 0.02294042 +Li 7.60844099 2.53194317 5.09217529 0.01441615 0.02406798 -0.00966958 +Li 2.53205218 7.63243080 5.07671471 0.01348365 0.00861239 0.00997954 +Li 7.62593740 7.62975913 5.09736854 -0.00713933 -0.01670848 -0.02192216 +Cl 2.54095856 10.16235207 10.15655928 -0.01122030 0.02849918 0.06163891 +Cl 7.61841323 10.16773496 0.00707656 -0.00915358 0.00696205 -0.01898190 +Cl 2.52432575 5.07957023 0.00069552 0.01347739 0.01886579 -0.00254321 +Cl 7.61559401 5.07713833 10.16776130 0.02959391 0.01310915 -0.02907616 +Cl 2.55647415 0.00025625 5.10199673 -0.04024489 -0.01369755 -0.07150421 +Cl 7.61138558 10.16759982 5.09028263 0.03065481 -0.00252590 -0.03072718 +Cl 2.56545333 5.08789730 5.05957226 -0.08394755 0.00569802 0.06398720 +Cl 7.62724354 5.09299833 5.06971981 -0.00514153 -0.03833558 0.05845603 +Cl 2.53900417 2.53888510 2.55768125 -0.02577611 0.00479647 -0.05448178 +Cl 7.61732774 2.54434680 2.54531718 0.01770712 -0.01782921 -0.00670384 +Cl 2.52310167 7.62604814 2.53914521 0.04413447 0.01234521 -0.00099452 +Cl 7.62510369 7.61201440 2.54560393 -0.03786707 0.06156208 -0.00712007 +Cl 2.54654919 2.53744494 7.62420561 -0.01884351 0.04282179 -0.00346045 +Cl 7.61942672 2.52872810 7.62666953 0.01463727 0.03986008 -0.00078975 +Cl 2.55231778 7.64642670 7.64382835 -0.05603827 -0.09429392 -0.05289768 +Cl 7.61889460 7.63190305 7.61611606 0.01104725 -0.01609957 0.03159015 +Cl 10.14876534 10.16366777 2.54816252 0.04419317 0.02650722 -0.00901358 +Cl 5.06514470 0.01287809 2.52416458 0.04591662 -0.04933030 0.03959343 +Cl 10.15054289 5.09798821 2.53877152 0.05362073 -0.06903929 -0.00186973 +Cl 5.07955314 5.09366243 2.53706148 -0.00346104 -0.01143040 -0.00649026 +Cl 0.00726935 10.16234993 7.62243212 -0.04767244 0.01050588 0.00243984 +Cl 5.06965015 10.16657931 7.61467143 0.06149583 0.02052798 0.05083858 +Cl 0.00533469 5.09701356 7.61880848 -0.01722827 -0.01620742 -0.00879649 +Cl 5.07552256 5.08014566 7.63111865 0.01211855 0.01536531 -0.02740440 +Cl 10.16252727 2.53757357 10.14774340 0.00362379 0.01474282 0.06802610 +Cl 5.07344991 2.56410997 10.16780502 0.00718643 -0.05425881 -0.00027600 +Cl 10.14961298 7.62544525 0.00135922 0.02982601 0.01167804 -0.01347700 +Cl 5.08736569 7.61423998 10.15451450 -0.00012323 0.04308978 0.03813041 +Cl 0.00208861 2.54408913 5.08302446 -0.01173671 0.00394221 0.00099183 +Cl 5.08259220 2.55061903 5.08182143 0.01068934 -0.01443657 -0.00572158 +Cl 10.16360310 7.62305962 5.07607328 0.02186871 0.00988446 0.03276421 +Cl 5.08245014 7.61401109 5.09889859 -0.00647573 0.03762959 -0.06473169 +64 +Lattice="10.67691382 0.0 0.0 0.0 10.67691382 0.0 0.0 0.0 10.67691382" Properties=species:S:1:pos:R:3:forces:R:3 config_type=test data_type=rattled virial="-30.29007361410279 0.0012851923774548112 0.0035451670545454572 0.0012851923774548112 -30.289226358147996 -0.012004287983134207 0.0035451670545454572 -0.012004287983134207 -30.283092786889565" energy=-241.90065729 pbc="T T T" +Li 10.66238788 10.66787090 0.01633707 -0.00873748 -0.00265982 -0.00495516 +Li 5.33420942 10.67277427 0.00836333 0.01422795 0.00896911 0.00704906 +Li 10.66246646 5.33799332 0.02295109 0.00882372 0.01764279 -0.00609647 +Li 5.33114888 5.34895595 10.66532104 -0.01511180 -0.00846601 -0.00144105 +Li 0.00649199 10.66766334 5.35243256 -0.01622818 0.00154329 -0.00989150 +Li 5.33202962 10.67275580 5.32951638 0.00654140 0.04463562 -0.01140599 +Li 10.65935499 5.32056027 5.35922191 0.00898145 0.02364481 -0.01753967 +Li 5.32547709 5.35427177 5.35643833 -0.00877946 -0.04244362 0.00132037 +Li 0.00602424 2.67995374 2.65670230 -0.01235590 0.00040816 0.00735771 +Li 5.32689274 2.67745907 2.63752186 0.00866231 -0.01400691 0.03259143 +Li 0.02556544 8.01435224 2.69443622 -0.01648967 -0.00840784 -0.00577452 +Li 5.34624187 7.98154251 2.66526817 -0.00635609 0.02015228 -0.00361705 +Li 0.02665524 2.68668179 7.98035311 -0.04189787 -0.01141516 0.01308408 +Li 5.33137449 2.66552410 8.02444203 0.03093170 0.01229795 -0.03075931 +Li 10.66901216 8.03885277 8.02019273 0.01398081 -0.01386576 0.00501165 +Li 5.34842157 8.02665109 8.01125508 -0.02458723 -0.00939518 0.01559614 +Li 2.65906179 0.00114179 2.65648107 0.00042086 0.01113785 0.01775010 +Li 8.01758756 10.66716505 2.67842245 0.00168282 0.01518551 0.01338645 +Li 2.67235188 5.33548990 2.66011795 -0.01607949 -0.00202295 0.00702301 +Li 7.99716295 5.33790513 2.64681569 0.02383367 -0.01203667 0.01853609 +Li 2.67004994 10.66545514 8.03209033 -0.01827400 -0.01832388 -0.01742117 +Li 7.99552970 10.66528132 8.02389207 0.02256032 0.02656044 -0.00999123 +Li 2.65743399 5.31710778 8.01610315 -0.00028638 0.03548428 -0.00038487 +Li 8.00639976 5.33380829 8.02855265 0.00797019 -0.01464240 -0.01544864 +Li 2.64554428 2.67104652 0.00043348 0.00195856 0.00620605 0.01585112 +Li 8.00707144 2.66916567 10.67671160 0.00831235 -0.01489156 -0.00567678 +Li 2.66643142 8.00874366 0.00909011 -0.02243151 -0.01234401 -0.02082507 +Li 7.99362131 7.98409323 0.00887839 0.03604846 0.01356535 -0.00830310 +Li 2.65747979 2.68209232 5.34358129 0.01852541 -0.00872280 -0.02493965 +Li 7.99207027 2.68538465 5.33205824 -0.00886784 -0.02012255 0.00342372 +Li 2.67068318 8.03588683 5.32372725 -0.03363735 -0.01618660 0.01252164 +Li 7.96632343 7.99952404 5.34160393 0.05665114 0.00909108 -0.01212526 +Cl 2.64050841 10.67112031 0.00465086 0.05222874 0.01137408 -0.02663205 +Cl 8.01930537 0.02271663 10.65717776 -0.03901415 -0.02936843 0.05309336 +Cl 2.68121073 5.35287566 10.67041959 -0.01764343 -0.03394955 0.01872435 +Cl 8.01328284 5.35677913 10.67313377 -0.02993704 -0.02804171 -0.00064452 +Cl 2.66636298 0.03183578 5.32486819 0.00130216 -0.04681490 0.03866136 +Cl 8.01549542 0.03046892 5.32822170 -0.02648968 -0.07626051 -0.00302663 +Cl 2.66403115 5.34775255 5.33058151 0.01691871 -0.02648472 0.00752463 +Cl 8.01894748 5.35167941 5.34471796 -0.04072647 0.02125353 0.00927451 +Cl 2.67621393 2.66154375 2.66985903 -0.01913259 0.03097176 -0.03327627 +Cl 8.00871953 2.70140696 2.67416973 -0.00519246 -0.02374579 -0.03889835 +Cl 2.65228505 8.01406290 2.67124063 0.04283035 -0.00390123 -0.02143771 +Cl 8.01714426 8.00496692 2.68611068 -0.07288325 0.01080186 -0.02526254 +Cl 2.67754919 2.67816503 8.00276747 -0.01908686 -0.02570071 0.01617948 +Cl 8.00775893 2.67153723 7.99515857 -0.00242352 0.02891216 0.03151073 +Cl 2.65953029 8.00915515 8.02297278 0.01602372 0.03533406 -0.02517250 +Cl 8.02980483 8.01331584 8.02939591 -0.06059370 -0.01258282 -0.06092349 +Cl 0.01008862 10.66976296 2.66655410 -0.02816895 0.01313415 -0.00970762 +Cl 5.32684801 0.01257644 2.66079775 0.02824346 -0.04032127 -0.03111253 +Cl 0.00308275 5.34743694 2.65898556 0.00883598 -0.02255959 -0.00236555 +Cl 5.32430573 5.32574498 2.63760013 0.02032216 0.05214333 0.03623915 +Cl 10.66985382 0.00402199 8.00858778 0.03466251 0.00219663 -0.01455709 +Cl 5.35628020 10.65049572 7.99909792 -0.04236351 0.02210457 0.02345074 +Cl 0.01934208 5.33961140 8.02872946 -0.02291307 -0.03442112 -0.04055534 +Cl 5.32837523 5.32599418 8.00487317 0.02662190 0.03431614 -0.01216022 +Cl 10.66390913 2.66440100 0.01108563 0.03877541 0.02621491 -0.00926526 +Cl 5.34124390 2.66784644 10.67081207 -0.01351522 -0.01421401 -0.01516141 +Cl 10.64657921 7.99794951 0.00208146 0.03920912 0.02489568 0.00634255 +Cl 5.33761888 7.99587830 10.65472420 0.01380680 0.03358359 0.04714565 +Cl 10.66313056 2.66767710 5.31738784 0.04377704 0.03621770 0.04415629 +Cl 5.35506101 2.66152229 5.33017792 -0.03522249 0.03400834 0.01703365 +Cl 10.67655198 8.01231477 5.32389958 0.01070825 0.01253568 0.03630301 +Cl 5.30507586 8.02203941 5.31939253 0.06104717 -0.02820268 0.02061354 +64 +Lattice="9.91427712 0.0 0.0 0.0 9.91427712 0.0 0.0 0.0 9.91427712" Properties=species:S:1:pos:R:3:forces:R:3 config_type=test data_type=rattled virial="15.319484810972632 0.0033108707180367 0.0045619653846587956 0.0033108707180367 15.309640825018802 -0.0010515564656555802 0.0045619653846587956 -0.0010515564656555802 15.323346501037118" energy=-243.90847635 pbc="T T T" +Li 0.01448238 9.89669465 9.90569641 -0.03271956 0.04525130 0.04435419 +Li 4.96332081 0.00491639 9.90916542 0.00092354 -0.02342566 0.01728165 +Li 0.00533150 4.97999533 9.90402596 0.00639067 -0.05105727 0.01869917 +Li 4.96260123 4.95575235 0.00253716 -0.01711042 0.01524783 -0.00788185 +Li 9.91386469 9.90039227 4.95658812 -0.00232238 0.04489079 0.00422954 +Li 4.94847903 9.90329944 4.95818640 0.02338293 0.03702372 -0.00085562 +Li 9.89995773 4.95370911 4.96679437 0.03235020 -0.01484770 -0.02379900 +Li 4.94324717 4.97011109 4.95294165 0.03694197 -0.04634983 -0.00807465 +Li 0.00581740 2.49020587 2.47718703 -0.00132607 -0.05361209 0.00382113 +Li 4.95126167 2.48743750 2.47529202 0.01186504 -0.02643365 0.02018680 +Li 0.01687945 7.42226953 2.48033283 -0.05818730 0.02243418 0.00660288 +Li 4.94413599 7.42898318 2.48806051 0.02929209 0.01129510 -0.02585523 +Li 9.90963288 2.48351997 7.45412976 0.01237664 -0.01135657 -0.02391117 +Li 4.95253050 2.48557144 7.44068659 0.00956278 -0.00824937 -0.01836841 +Li 9.90987845 7.43212056 7.42745728 0.01731370 0.02120060 0.03246429 +Li 4.95982374 7.43130431 7.42293776 -0.01287148 0.02328475 0.05435438 +Li 2.49184886 9.90269675 2.45454778 -0.02995853 0.03744644 0.04309858 +Li 7.43344461 0.01210315 2.47670678 0.01906274 -0.02337466 -0.00251466 +Li 2.48231618 4.94392798 2.47672027 -0.00651955 0.00197821 -0.01957774 +Li 7.43370654 4.95421653 2.48097121 0.00153598 0.00659273 -0.00271946 +Li 2.48758770 9.90587368 7.42658809 -0.03231618 0.01455644 0.02079545 +Li 7.44468928 9.91151332 7.42041507 -0.02167614 0.01831150 0.02364787 +Li 2.49015738 4.96752307 7.43282060 -0.00827255 -0.01987804 0.00360855 +Li 7.42807335 4.96480924 7.44998906 0.02046043 -0.01872470 -0.02110617 +Li 2.49106633 2.47413700 9.89914724 -0.05060270 0.01122890 0.02974461 +Li 7.43658902 2.48145741 9.90072579 0.00673999 -0.03332926 0.03787966 +Li 2.46694866 7.43169682 0.01572930 0.03317147 0.00338132 -0.02797882 +Li 7.42279301 7.43218649 0.00892860 0.00958555 0.01260833 0.01393638 +Li 2.47454617 2.47558290 4.96428745 -0.00085619 -0.00240978 -0.01963360 +Li 7.41953904 2.49659225 4.95557637 0.02377845 -0.05768778 0.00929156 +Li 2.48195263 7.42637157 4.94374745 -0.00031289 0.01890713 0.03988360 +Li 7.43501533 7.42230572 4.95663967 0.01355193 0.02668926 -0.00706981 +Cl 2.47213630 9.90756436 0.00068240 0.04210059 0.00821310 -0.00625445 +Cl 7.44356064 9.90144190 9.91058098 -0.04409376 0.05596804 0.01007984 +Cl 2.48391734 4.96664139 0.00051534 -0.02324529 -0.02849284 -0.00889780 +Cl 7.43616677 4.94938401 0.00159461 0.01269596 0.02394256 0.00014953 +Cl 2.47882646 0.00887536 4.96636964 -0.00923628 -0.05000812 -0.03826307 +Cl 7.44058983 9.90685846 4.95374292 -0.02266854 0.00596819 0.04072339 +Cl 2.50943520 4.94880482 4.93730069 -0.11534773 0.03122041 0.06813994 +Cl 7.42444790 4.94500001 4.95983267 0.02630352 0.07278632 0.00638799 +Cl 2.48049295 2.48660450 2.46717649 -0.00850675 -0.06161515 0.03546241 +Cl 7.44457031 2.47694483 2.49082025 -0.04709024 0.00670862 -0.06671925 +Cl 2.47220501 7.42947810 2.47727795 0.02623690 0.00540173 0.03360556 +Cl 7.42032465 7.43885661 2.48463325 0.07012134 -0.04803849 0.00792868 +Cl 2.48149221 2.48855960 7.44323238 -0.01792212 -0.00822204 -0.03282283 +Cl 7.43935550 2.48160791 7.44205030 -0.03640643 -0.00235342 -0.01388904 +Cl 2.48000249 7.42555929 7.45477587 0.00472577 0.03222907 -0.07683243 +Cl 7.43583187 7.43857366 7.44609592 -0.00466713 -0.02024467 -0.03577102 +Cl 0.00100075 9.90106853 2.48540091 0.01919511 0.02927259 -0.01593268 +Cl 4.96093305 9.90572159 2.48464941 -0.02739141 0.03034581 -0.02222054 +Cl 0.00206187 4.94169013 2.48078819 -0.01394215 0.07953862 0.01052792 +Cl 4.95260873 4.95586388 2.46591579 0.03581617 0.00473658 0.04303777 +Cl 9.90991553 0.01231333 7.45997720 0.03606278 -0.05422860 -0.09584495 +Cl 4.93771709 0.01900478 7.44077840 0.08235885 -0.07321631 -0.01102136 +Cl 0.01150909 4.95570129 7.42737945 -0.03577149 0.02273152 0.01940499 +Cl 4.96294486 4.95520676 7.43110900 -0.00515941 0.01496222 0.02208650 +Cl 9.91325109 2.47262795 0.00454837 0.01120014 0.03993787 -0.00112024 +Cl 4.93839820 2.47633579 0.00963271 0.09162205 0.00456508 -0.02714976 +Cl 0.00071224 7.44376924 0.01077454 -0.02654379 -0.06647156 -0.03019290 +Cl 4.95810857 7.43640372 0.01694191 -0.01355597 -0.00108400 -0.06906418 +Cl 9.90391065 2.47378594 4.95820553 0.04358117 0.01720900 0.02334274 +Cl 4.96004037 2.46824981 4.95095314 -0.01678107 0.03094919 0.02091382 +Cl 0.01347301 7.44366732 4.96766138 -0.03377607 -0.07096803 -0.01780880 +Cl 4.96274042 7.43927133 4.95972014 -0.03314888 -0.01333546 0.01348008 diff --git a/tests/test_data/nep/LiCl/outputs/virial_test.out b/tests/test_data/nep/LiCl/outputs/virial_test.out new file mode 100644 index 000000000..6f86fd0ef --- /dev/null +++ b/tests/test_data/nep/LiCl/outputs/virial_test.out @@ -0,0 +1,6 @@ +-0.239686 -0.243226 -0.260402 0.00214902 -0.00120211 -0.00497737 -0.47286 -0.472087 -0.472687 -1.88615e-05 -0.000280159 1.3907e-05 +0.216991 0.207078 0.211542 -0.000753255 -5.8596e-05 0.00116369 0.240562 0.240955 0.240865 -8.62054e-05 -8.68882e-05 4.34908e-05 +-0.00527465 -0.00986018 -0.00996733 0.00180462 0.00205479 -0.0027255 -0.045836 -0.0462126 -0.0475592 2.04536e-05 -6.03092e-05 -9.84959e-05 +-0.243081 -0.244252 -0.250617 -0.000233902 0.000166324 -0.00145735 -0.474024 -0.47389 -0.473895 2.12051e-05 -1.52495e-05 2.46268e-05 +-0.0101343 -0.0108938 -0.0111438 0.00294425 0.00256722 -0.000863623 -0.0470564 -0.0474951 -0.0478623 -3.27307e-05 -4.92371e-06 -2.79459e-05 +-0.161729 -0.166355 -0.16459 0.00238196 0.00157087 -0.000386003 -0.282872 -0.282708 -0.283053 -3.11442e-05 -3.46238e-05 1.08689e-05