diff --git a/tests/data/LiFePO4-neb-band.xyz b/tests/data/LiFePO4-neb-band.xyz new file mode 100644 index 00000000..2c37c1b8 --- /dev/null +++ b/tests/data/LiFePO4-neb-band.xyz @@ -0,0 +1,791 @@ +111 +Lattice="10.426730235380049 0.0 0.0 -6.627446396243669e-08 12.168716371724631 0.0 -1.1010059501753025e-07 1.252672061434633e-10 9.508417402978122" Properties=species:S:1:pos:R:3:spacegroup_kinds:I:1 model_path=small arch=mace_mp system_name=LiFePO4_start pbc="T T T" +Li 0.00000088 0.00000121 0.00000057 0 +Li 0.00000082 0.00000120 4.75420928 1 +Li 0.00000085 6.08435941 0.00000057 2 +Li 0.00000080 6.08435940 4.75420928 3 +Li 5.21336556 3.04218004 2.37710520 4 +Li 5.21336553 9.12653822 2.37710520 5 +Li 5.21336548 9.12653823 7.13131391 6 +Li 5.21336588 0.00000047 2.37710556 7 +Li 5.21336583 0.00000046 7.13131426 8 +Li 5.21336585 6.08435866 2.37710556 9 +Li 5.21336580 6.08435866 7.13131426 10 +Li 0.00000054 3.04217931 0.00000094 11 +Li 0.00000051 3.04217931 4.75420963 12 +Li 0.00000051 9.12653749 0.00000094 13 +Li 0.00000047 9.12653749 4.75420964 14 +Fe 8.12900491 1.52109019 2.49204378 15 +Fe 8.12900485 1.52109020 7.24625248 16 +Fe 8.12900487 7.60544839 2.49204377 17 +Fe 8.12900481 7.60544838 7.24625248 18 +Fe 7.51109120 4.56326941 0.11493921 19 +Fe 7.51109115 4.56326941 4.86914790 20 +Fe 7.51109118 10.64762759 0.11493920 21 +Fe 7.51109112 10.64762759 4.86914789 22 +Fe 2.91563873 1.52109020 4.63927085 23 +Fe 2.91563867 1.52109021 9.39347954 24 +Fe 2.91563869 7.60544838 4.63927086 25 +Fe 2.91563863 7.60544838 9.39347955 26 +Fe 2.29772568 4.56326941 2.26216654 27 +Fe 2.29772561 4.56326941 7.01637523 28 +Fe 2.29772564 10.64762759 2.26216654 29 +Fe 2.29772557 10.64762760 7.01637522 30 +P 0.96428258 1.52108968 1.97822339 31 +P 0.96428252 1.52108967 6.73243209 32 +P 0.96428255 7.60544786 1.97822338 33 +P 0.96428249 7.60544786 6.73243208 34 +P 4.24908374 4.56326888 4.35532831 35 +P 4.24908369 4.56326888 9.10953701 36 +P 4.24908371 10.64762707 4.35532831 37 +P 4.24908366 10.64762707 9.10953701 38 +P 6.17764705 1.52108968 0.39888184 39 +P 6.17764700 1.52108968 5.15309055 40 +P 6.17764702 7.60544786 0.39888185 41 +P 6.17764696 7.60544786 5.15309055 42 +P 9.46244836 4.56326888 2.77598633 43 +P 9.46244830 4.56326888 7.53019503 44 +P 9.46244833 10.64762707 2.77598633 45 +P 9.46244826 10.64762706 7.53019503 46 +O 1.00637979 1.52108972 3.51531622 47 +O 1.00637975 1.52108971 8.26952491 48 +O 1.00637974 7.60544791 3.51531622 49 +O 1.00637974 7.60544790 8.26952491 50 +O 8.73032681 3.32616125 3.41749448 51 +O 8.73032675 3.32616124 8.17170317 52 +O 8.73032678 9.41051943 3.41749447 53 +O 8.73032672 9.41051943 8.17170319 54 +O 8.73032746 5.80037663 3.41749494 55 +O 8.73032741 5.80037662 8.17170364 56 +O 8.73032743 11.88473481 3.41749493 57 +O 8.73032737 11.88473481 8.17170364 58 +O 9.42034939 4.56326891 1.23889340 59 +O 9.42034933 4.56326890 5.99310209 60 +O 9.42034935 10.64762710 1.23889340 61 +O 9.42034930 10.64762710 5.99310209 62 +O 0.47774881 4.56326934 3.35770990 63 +O 0.47774875 4.56326936 8.11191860 64 +O 0.47774877 10.64762753 3.35770991 65 +O 0.47774871 10.64762754 8.11191860 66 +O 4.20698323 4.56326891 1.13821258 67 +O 4.20698322 4.56326891 5.89242128 68 +O 4.20698319 10.64762709 1.13821258 69 +O 4.20698318 10.64762710 5.89242128 70 +O 1.69640465 0.28398235 1.33671459 71 +O 1.69640460 0.28398234 6.09092332 72 +O 1.69640463 6.36834054 1.33671460 73 +O 1.69640456 6.36834052 6.09092332 74 +O 6.90976921 2.75819671 1.04039074 75 +O 6.90976915 2.75819670 5.79459944 76 +O 6.90976918 8.84255489 1.04039075 77 +O 6.90976912 8.84255489 5.79459943 78 +O 3.51696216 3.32616103 3.71382066 79 +O 3.51696213 3.32616101 8.46802938 80 +O 3.51696213 9.41051922 3.71382065 81 +O 3.51696209 9.41051920 8.46802939 82 +O 3.51696282 5.80037684 3.71382018 83 +O 3.51696278 5.80037686 8.46802892 84 +O 3.51696278 11.88473503 3.71382019 85 +O 3.51696274 11.88473504 8.46802892 86 +O 9.94898192 1.52109051 1.39650134 87 +O 9.94898186 1.52109052 6.15071004 88 +O 9.94898188 7.60544870 1.39650134 89 +O 9.94898183 7.60544870 6.15071002 90 +O 4.73561647 1.52109052 0.98060531 91 +O 4.73561641 1.52109052 5.73481403 92 +O 4.73561644 7.60544870 0.98060532 93 +O 4.73561638 7.60544870 5.73481404 94 +O 5.69111392 4.56326935 3.77360311 95 +O 5.69111386 4.56326935 8.52781177 96 +O 5.69111389 10.64762753 3.77360310 97 +O 5.69111383 10.64762754 8.52781176 98 +O 6.21974669 1.52108972 3.61599762 99 +O 6.21974662 1.52108972 8.37020632 100 +O 6.21974667 7.60544791 3.61599763 101 +O 6.21974660 7.60544791 8.37020632 102 +O 6.90976976 0.28398265 1.04039040 103 +O 6.90976970 0.28398264 5.79459909 104 +O 6.90976973 6.36834082 1.04039039 105 +O 6.90976967 6.36834082 5.79459908 106 +O 1.69640411 2.75819699 1.33671425 107 +O 1.69640404 2.75819699 6.09092295 108 +O 1.69640408 8.84255517 1.33671424 109 +O 1.69640402 8.84255518 6.09092297 110 +111 +Lattice="10.426730235380049 0.0 0.0 -6.627446396243669e-08 12.168716371724631 0.0 -1.1010059501753025e-07 1.252672061434633e-10 9.508417402978122" Properties=species:S:1:pos:R:3:spacegroup_kinds:I:1:mace_mp_forces:R:3:forces:R:3 model_path=small arch=mace_mp mace_mp_energy=-759.9990765263785 mace_mp_stress="0.0034883079923080677 0.004069711637821156 0.0011737291837309403 0.00041609558597247964 -0.0012098320063593222 -0.0006679408175666534" system_name=LiFePO4_start energy=-759.9990765263785 free_energy=-759.9990765263785 stress="0.0034883079923080677 -0.0006679408175666534 -0.0012098320063593222 -0.0006679408175666534 0.004069711637821156 0.00041609558597247964 -0.0012098320063593222 0.00041609558597247964 0.0011737291837309403" pbc="T T T" +Li -0.00020547 0.00076553 -0.00044483 0 -0.00326109 0.01584810 -0.01215764 -0.00326109 0.01584810 -0.01215764 +Li -0.00035003 0.00085776 4.75468273 1 -0.00342273 0.01848551 0.00849910 -0.00342273 0.01848551 0.00849910 +Li 0.00018551 6.08369140 -0.00045636 2 0.00137654 -0.01460840 -0.00959352 0.00137654 -0.01460840 -0.00959352 +Li -0.00000613 6.08377794 4.75467481 3 0.00183026 -0.01169803 0.01198646 0.00183026 -0.01169803 0.01198646 +Li 5.21351696 3.04172494 2.37713306 4 0.00564107 -0.01436293 0.00039324 0.00564107 -0.01436293 0.00039324 +Li 5.21367920 9.12589593 2.37714489 5 0.00611749 -0.01031131 0.00330768 0.00611749 -0.01031131 0.00330768 +Li 5.21284541 9.12077100 7.13193082 6 -0.01305736 -0.11699671 0.02181076 -0.01305736 -0.11699671 0.02181076 +Li 5.21448993 0.00277660 2.37754143 7 0.02246436 0.04733443 0.02443098 0.02246436 0.04733443 0.02443098 +Li 5.21257271 0.01242791 7.13175676 8 -0.01282006 0.25616676 0.02349476 -0.01282006 0.25616676 0.02349476 +Li 5.21270625 6.08261969 2.37672278 9 -0.01070314 -0.02438506 -0.02072858 -0.01070314 -0.02438506 -0.02072858 +Li 5.22374941 5.58004961 7.09625138 10 0.27123401 0.73729894 -0.54599822 0.27123401 0.73729894 -0.54599822 +Li 0.00024883 3.04221484 -0.00068251 11 0.00426306 0.00032120 -0.01466750 0.00426306 0.00032120 -0.01466750 +Li -0.00039069 3.04200400 4.75488459 12 -0.00411553 -0.00519524 0.01367919 -0.00411553 -0.00519524 0.01367919 +Li -0.00010165 9.12642962 -0.00030254 13 -0.00231936 -0.00092699 -0.00667520 -0.00231936 -0.00092699 -0.00667520 +Li -0.00016084 9.12643323 4.75452788 14 -0.00141124 -0.00231843 0.00599497 -0.00141124 -0.00231843 0.00599497 +Fe 8.12142831 1.52199438 2.49275231 15 -0.11443253 0.00658811 0.03550291 -0.11443253 0.00658811 0.03550291 +Fe 8.11128698 1.52861946 7.24488123 16 -0.30911705 0.10457860 0.00236847 -0.30911705 0.10457860 0.00236847 +Fe 8.12579362 7.60458659 2.49207897 17 -0.04501714 -0.01026244 0.00051168 -0.04501714 -0.01026244 0.00051168 +Fe 8.12273131 7.60322284 7.24694926 18 -0.10017615 -0.02944786 0.02143557 -0.10017615 -0.02944786 0.02143557 +Fe 7.50101014 4.55969190 0.10863088 19 -0.10545574 -0.05222730 -0.08992768 -0.10545574 -0.05222730 -0.08992768 +Fe 7.50458152 4.55407371 4.87454935 20 -0.05475633 -0.13439633 0.08694220 -0.05475633 -0.13439633 0.08694220 +Fe 7.50898887 10.65039225 0.11543320 21 -0.02749465 0.04471389 -0.00374986 -0.02749465 0.04471389 -0.00374986 +Fe 7.50811331 10.65138883 4.87192377 22 -0.05288687 0.08091444 0.06665127 -0.05288687 0.08091444 0.06665127 +Fe 2.92861056 1.52495254 4.64795119 23 0.16562929 0.05135588 0.14468436 0.16562929 0.05135588 0.14468436 +Fe 2.92453288 1.53087897 9.38651129 24 0.11269172 0.12881252 -0.13983541 0.11269172 0.12881252 -0.13983541 +Fe 2.92104168 7.60215838 4.64166049 25 0.05871575 -0.05018887 0.04127416 0.05871575 -0.05018887 0.04127416 +Fe 2.92037665 7.60042150 9.38994853 26 0.08322510 -0.11248402 -0.08954005 0.08322510 -0.11248402 -0.08954005 +Fe 2.30430007 4.56244270 2.26138737 27 0.08232445 -0.00958386 -0.03323738 0.08232445 -0.00958386 -0.03323738 +Fe 2.31133199 4.55580756 7.01899813 28 0.23892811 -0.11247163 0.03030553 0.23892811 -0.11247163 0.03030553 +Fe 2.29939133 10.64850611 2.26211915 29 0.01646303 0.01448459 0.00645928 0.01646303 0.01448459 0.00645928 +Fe 2.29932674 10.64887058 7.01631146 30 0.02636820 0.01944486 -0.00281568 0.02636820 0.01944486 -0.00281568 +P 0.96548126 1.52193331 1.97851001 31 0.01397161 -0.03398682 0.02994736 0.01397161 -0.03398682 0.02994736 +P 0.96541790 1.52248926 6.73268649 32 0.02603439 0.00952853 -0.00139107 0.02603439 0.00952853 -0.00139107 +P 0.96551135 7.60449946 1.97831425 33 -0.00611309 0.03615327 0.01631746 -0.00611309 0.03615327 0.01631746 +P 0.96554327 7.60434474 6.73308229 34 0.02565235 -0.02252068 -0.03380722 0.02565235 -0.02252068 -0.03380722 +P 4.25029709 4.56068505 4.35514175 35 -0.19403032 0.03485288 0.59840377 -0.19403032 0.03485288 0.59840377 +P 4.25332775 4.53986298 9.10751121 36 0.03029673 -0.08157219 -0.11547819 0.03029673 -0.08157219 -0.11547819 +P 4.25036033 10.64952536 4.35577788 37 -0.07820488 0.00447622 0.09149631 -0.07820488 0.00447622 0.09149631 +P 4.24914892 10.64839643 9.11012020 38 0.00324395 0.00918793 -0.08248679 0.00324395 0.00918793 -0.08248679 +P 6.17628717 1.52351460 0.39285408 39 0.17131689 -0.06552587 -0.70795824 0.17131689 -0.06552587 -0.70795824 +P 6.16557021 1.54194194 5.16740673 40 -0.16537408 -0.01709075 0.20038717 -0.16537408 -0.01709075 0.20038717 +P 6.17689323 7.60323524 0.39542587 41 0.09762042 0.01203084 -0.17633396 0.09762042 0.01203084 -0.17633396 +P 6.17097519 7.59998377 5.15847790 42 -0.05905680 -0.02796992 0.14081990 -0.05905680 -0.02796992 0.14081990 +P 9.46077007 4.56250985 2.77580982 43 0.01056238 0.02739291 -0.02654037 0.01056238 0.02739291 -0.02654037 +P 9.46113661 4.56181028 7.52983734 44 -0.00955700 -0.00519147 0.00752502 -0.00955700 -0.00519147 0.00752502 +P 9.46070079 10.64841844 2.77600042 45 0.02918806 -0.02688807 -0.00509776 0.02918806 -0.02688807 -0.00509776 +P 9.46086436 10.64847203 7.52936180 46 -0.01847045 0.01423666 0.03454503 -0.01847045 0.01423666 0.03454503 +O 1.00734788 1.52037982 3.51574024 47 0.04165804 -0.00925044 0.00468917 0.04165804 -0.00925044 0.00468917 +O 1.00665976 1.52005956 8.27040091 48 0.02223297 -0.01279160 0.00782244 0.02223297 -0.01279160 0.00782244 +O 1.00665712 7.60602064 3.51561678 49 0.02220864 0.00568704 -0.00212211 0.02220864 0.00568704 -0.00212211 +O 1.00655269 7.60618501 8.26993887 50 0.01817502 0.01128240 0.03283835 0.01817502 0.01128240 0.03283835 +O 8.73206321 3.32558148 3.41584290 51 0.01148945 -0.02974972 -0.01870887 0.01148945 -0.02974972 -0.01870887 +O 8.73265257 3.32563011 8.17329204 52 0.04665327 0.00264819 0.02379240 0.04665327 0.00264819 0.02379240 +O 8.73070093 9.40961949 3.41733851 53 -0.00210246 -0.00873554 0.00111277 -0.00210246 -0.00873554 0.00111277 +O 8.73093852 9.40955506 8.17191158 54 0.01384253 -0.00332510 -0.00036603 0.01384253 -0.00332510 -0.00036603 +O 8.73060933 5.80180292 3.41735164 55 -0.00389885 0.00453908 0.00403496 -0.00389885 0.00453908 0.00403496 +O 8.73085292 5.80182739 8.17246616 56 0.01131652 0.00576346 0.00311920 0.01131652 0.00576346 0.00311920 +O 8.73147837 11.88449699 3.41700081 57 -0.00231774 0.02591796 0.00594421 -0.00231774 0.02591796 0.00594421 +O 8.73163168 11.88524051 8.17148302 58 0.02933895 -0.00297211 -0.00337291 0.02933895 -0.00297211 -0.00337291 +O 9.41936838 4.56392786 1.23836326 59 -0.04065851 0.01069726 -0.01028800 -0.04065851 0.01069726 -0.01028800 +O 9.42037161 4.56419021 5.99234838 60 -0.01451964 0.01092957 -0.00938495 -0.01451964 0.01092957 -0.00938495 +O 9.42038235 10.64713938 1.23864935 61 -0.01356454 -0.00643832 -0.00210321 -0.01356454 -0.00643832 -0.00210321 +O 9.42057445 10.64691924 5.99277243 62 -0.00439458 -0.01391257 -0.03399137 -0.00439458 -0.01391257 -0.03399137 +O 0.47813860 4.56370394 3.35637368 63 -0.00034608 0.00755880 -0.03482762 -0.00034608 0.00755880 -0.03482762 +O 0.47826720 4.56445520 8.10986879 64 0.01553955 0.01943985 -0.04448414 0.01553955 0.01943985 -0.04448414 +O 0.47848369 10.64725714 3.35687367 65 -0.02053445 -0.00598043 -0.02791354 -0.02053445 -0.00598043 -0.02791354 +O 0.47833731 10.64713736 8.11119928 66 -0.00239426 -0.01022237 -0.02570166 -0.00239426 -0.01022237 -0.02570166 +O 4.20296422 4.56407020 1.14111378 67 -0.10066071 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-0.25141736 0.33502101 -0.05102363 -0.25141736 +O 6.91092919 8.84385501 1.04302040 77 -0.00311044 0.00602600 0.05348877 -0.00311044 0.00602600 0.05348877 +O 6.91186832 8.84338900 5.79400973 78 -0.01694508 -0.07867186 -0.01987820 -0.01694508 -0.07867186 -0.01987820 +O 3.51419983 3.32668972 3.71085290 79 -0.03567014 -0.03603831 -0.10957952 -0.03567014 -0.03603831 -0.10957952 +O 3.49199050 3.32944831 8.48282524 80 -0.38138236 0.03578048 0.27565069 -0.38138236 0.03578048 0.27565069 +O 3.51569762 9.41094568 3.71295832 81 -0.00875315 0.00923980 -0.01426420 -0.00875315 0.00923980 -0.01426420 +O 3.51569251 9.41060736 8.46824493 82 -0.01888282 -0.00845786 0.01656821 -0.01888282 -0.00845786 0.01656821 +O 3.51498568 5.80135078 3.70891710 83 -0.01313444 0.02357215 -0.15075597 -0.01313444 0.02357215 -0.15075597 +O 3.51391634 5.79749427 8.46734180 84 0.10410393 -0.26723041 0.04383697 0.10410393 -0.26723041 0.04383697 +O 3.51404736 11.88266142 3.71175985 85 -0.04193980 -0.03876389 -0.04670334 -0.04193980 -0.03876389 -0.04670334 +O 3.51450015 11.88313793 8.46822363 86 -0.03031028 -0.02296699 0.02716184 -0.03031028 -0.02296699 0.02716184 +O 9.94880045 1.52060226 1.39788438 87 -0.01364399 -0.00721649 0.03035558 -0.01364399 -0.00721649 0.03035558 +O 9.94888511 1.51988586 6.15302146 88 -0.02894119 -0.01801258 0.05016457 -0.02894119 -0.01801258 0.05016457 +O 9.94860131 7.60586305 1.39738153 89 0.00572037 0.00494511 0.02314444 0.00572037 0.00494511 0.02314444 +O 9.94871248 7.60610079 6.15178848 90 -0.00768213 0.01192713 0.03259063 -0.00768213 0.01192713 0.03259063 +O 4.73506237 1.51948457 0.98131456 91 -0.04430923 -0.00640105 0.01968947 -0.04430923 -0.00640105 0.01968947 +O 4.72133897 1.50139808 5.71193767 92 0.02483718 -0.27917280 -0.41389036 0.02483718 -0.27917280 -0.41389036 +O 4.73552169 7.60691232 0.98074172 93 -0.03026127 0.01395851 0.00660156 -0.03026127 0.01395851 0.00660156 +O 4.72956393 7.61106267 5.72580474 94 -0.01891923 0.06978132 -0.15884411 -0.01891923 0.06978132 -0.15884411 +O 5.69091288 4.56474590 3.77408109 95 0.08549392 0.00987731 -0.03199114 0.08549392 0.00987731 -0.03199114 +O 5.70588618 4.56333231 8.57058983 96 0.01323656 0.02348571 0.59747708 0.01323656 0.02348571 0.59747708 +O 5.69075991 10.64645807 3.77441976 97 0.04210585 -0.01562251 -0.00541604 0.04210585 -0.01562251 -0.00541604 +O 5.69174534 10.64624556 8.52896022 98 -0.01754604 -0.02499034 0.04761830 -0.01754604 -0.02499034 0.04761830 +O 6.22437234 1.51958082 3.61652170 99 0.05854465 0.02427784 0.01877086 0.05854465 0.02427784 0.01877086 +O 6.23562626 1.50568899 8.37022206 100 0.26232212 -0.28527032 0.57162596 0.26232212 -0.28527032 0.57162596 +O 6.22273967 7.60573402 3.61785155 101 0.04505928 -0.02046243 -0.00541923 0.04505928 -0.02046243 -0.00541923 +O 6.22740993 7.61138595 8.37147429 102 0.13649009 0.10607616 0.14050841 0.13649009 0.10607616 0.14050841 +O 6.91180227 0.28139064 1.04652269 103 -0.00538607 -0.00796971 0.14235660 -0.00538607 -0.00796971 0.14235660 +O 6.91415109 0.27852852 5.79468152 104 -0.08646904 0.16705866 -0.04519304 -0.08646904 0.16705866 -0.04519304 +O 6.91272314 6.36904505 1.04335678 105 0.03413470 0.03333821 0.06458622 0.03413470 0.03333821 0.06458622 +O 6.91519412 6.36377360 5.79272896 106 -0.00441721 -0.05139951 -0.03797926 -0.00441721 -0.05139951 -0.03797926 +O 1.69499655 2.75872951 1.33810428 107 -0.00839861 0.02681081 0.01622956 -0.00839861 0.02681081 0.01622956 +O 1.69416558 2.75981039 6.08981402 108 -0.05221767 -0.00578094 -0.01339199 -0.05221767 -0.00578094 -0.01339199 +O 1.69646697 8.84367251 1.33669960 109 0.00421089 -0.00221034 -0.00138109 0.00421089 -0.00221034 -0.00138109 +O 1.69614424 8.84416471 6.09091926 110 -0.00946936 0.00612799 0.00840400 -0.00946936 0.00612799 0.00840400 +111 +Lattice="10.426730235380049 0.0 0.0 -6.627446396243669e-08 12.168716371724631 0.0 -1.1010059501753025e-07 1.252672061434633e-10 9.508417402978122" Properties=species:S:1:pos:R:3:spacegroup_kinds:I:1:mace_mp_forces:R:3:forces:R:3 model_path=small arch=mace_mp mace_mp_energy=-759.5477607812934 mace_mp_stress="0.0020704315346737954 0.003992472247669074 -0.002185581686411224 4.7283277739750335e-05 -0.0019547062767443783 -0.0008005771025390249" system_name=LiFePO4_start energy=-759.5477607812934 free_energy=-759.5477607812934 stress="0.0020704315346737954 -0.0008005771025390249 -0.0019547062767443783 -0.0008005771025390249 0.003992472247669074 4.7283277739750335e-05 -0.0019547062767443783 4.7283277739750335e-05 -0.002185581686411224" pbc="T T T" +Li -0.00022521 0.00055249 -0.00041690 0 -0.00415240 0.01063941 -0.01167816 -0.00415240 0.01063941 -0.01167816 +Li -0.00033580 0.00063311 4.75466027 1 -0.00349905 0.01339721 0.00818840 -0.00349905 0.01339721 0.00818840 +Li 0.00011376 6.08405371 -0.00040834 2 0.00237443 -0.00577731 -0.01133726 0.00237443 -0.00577731 -0.01133726 +Li -0.00019946 6.08411829 4.75461491 3 0.00356473 -0.00343629 0.01357404 0.00356473 -0.00343629 0.01357404 +Li 5.21352138 3.04162930 2.37709538 4 0.01612769 -0.04101235 -0.01977222 0.01612769 -0.04101235 -0.01977222 +Li 5.21394204 9.12533282 2.37724974 5 0.01105637 -0.01621284 0.00850788 0.01105637 -0.01621284 0.00850788 +Li 5.21265416 9.11796493 7.13203107 6 -0.01739872 -0.17580214 0.02733586 -0.01739872 -0.17580214 0.02733586 +Li 5.21434103 0.00224386 2.37747911 7 0.01950023 0.03658988 0.01985203 0.01950023 0.03658988 0.01985203 +Li 5.21255914 0.01153400 7.13184203 8 -0.01520310 0.24001354 0.02507664 -0.01520310 0.24001354 0.02507664 +Li 5.21311378 6.08381821 2.37692220 9 0.00747303 0.01807700 -0.02958854 0.00747303 0.01807700 -0.02958854 +Li 5.24066445 5.07179873 7.04066396 10 1.09830905 1.23120547 -0.45407512 1.09830905 1.23120547 -0.45407512 +Li 0.00017906 3.04216372 -0.00054118 11 0.00502776 -0.00274699 -0.01452709 0.00502776 -0.00274699 -0.01452709 +Li -0.00039402 3.04203572 4.75472571 12 0.00026335 -0.00601097 0.01440767 0.00026335 -0.00601097 0.01440767 +Li -0.00019049 9.12633061 -0.00034215 13 -0.00434833 -0.00148239 -0.00863434 -0.00434833 -0.00148239 -0.00863434 +Li -0.00025406 9.12629235 4.75457460 14 -0.00246833 -0.00447248 0.00704496 -0.00246833 -0.00447248 0.00704496 +Fe 8.12202647 1.52186995 2.49242436 15 -0.10696280 0.00065472 0.01908624 -0.10696280 0.00065472 0.01908624 +Fe 8.11263845 1.52746235 7.24544673 16 -0.28535192 0.08722945 0.01496552 -0.28535192 0.08722945 0.01496552 +Fe 8.12420305 7.60477200 2.49206706 17 -0.06824640 0.00007777 0.00327327 -0.06824640 0.00007777 0.00327327 +Fe 8.11795862 7.60184204 7.24697434 18 -0.18026322 -0.04505279 0.03555977 -0.18026322 -0.04505279 0.03555977 +Fe 7.50422931 4.56134485 0.11104865 19 0.03791562 -0.03513211 0.02030275 0.03791562 -0.03513211 0.02030275 +Fe 7.50710703 4.55796312 4.87239671 20 0.03934879 -0.09384906 0.03318171 0.03934879 -0.09384906 0.03318171 +Fe 7.50878619 10.64892121 0.11547486 21 -0.03060211 0.02362306 -0.00414449 -0.03060211 0.02362306 -0.00414449 +Fe 7.50790245 10.64955413 4.87210158 22 -0.05454160 0.04530075 0.06918227 -0.05454160 0.04530075 0.06918227 +Fe 2.92773265 1.52414743 4.64692748 23 0.15413311 0.03970908 0.14539066 0.15413311 0.03970908 0.14539066 +Fe 2.92390532 1.52925644 9.38719052 24 0.11330158 0.12255413 -0.14034657 0.11330158 0.12255413 -0.14034657 +Fe 2.92421715 7.60282956 4.64390651 25 0.09472317 -0.02934765 0.09063245 0.09472317 -0.02934765 0.09063245 +Fe 2.92186065 7.60029098 9.38923028 26 0.10198404 -0.10645464 -0.10919598 0.10198404 -0.10645464 -0.10919598 +Fe 2.30359366 4.56282091 2.26143104 27 0.02978548 -0.00877782 -0.05459683 0.02978548 -0.00877782 -0.05459683 +Fe 2.30701806 4.55855474 7.02069333 28 0.18021762 -0.08495491 0.03284032 0.18021762 -0.08495491 0.03284032 +Fe 2.29953613 10.64806779 2.26218206 29 0.01692397 0.00882000 0.00894642 0.01692397 0.00882000 0.00894642 +Fe 2.29949495 10.64827837 7.01636559 30 0.02897297 0.01201346 -0.00273959 0.02897297 0.01201346 -0.00273959 +P 0.96534974 1.52172984 1.97859620 31 0.01660468 -0.03222636 0.02165679 0.01660468 -0.03222636 0.02165679 +P 0.96514166 1.52186244 6.73275893 32 0.04672138 0.04649205 -0.01186530 0.04672138 0.04649205 -0.01186530 +P 0.96536432 7.60472415 1.97847898 33 0.00540803 0.03543925 0.01894469 0.00540803 0.03543925 0.01894469 +P 0.96524852 7.60480234 6.73296903 34 0.04608034 -0.05294514 -0.03773183 0.04608034 -0.05294514 -0.03773183 +P 4.24936537 4.56075665 4.33190009 35 -0.39175518 -0.03490971 1.01841614 -0.39175518 -0.03490971 1.01841614 +P 4.24597572 4.54652321 9.12351839 36 -0.07604925 -0.14295530 0.04429193 -0.07604925 -0.14295530 0.04429193 +P 4.25052331 10.64858572 4.35576714 37 -0.08674598 0.00410517 0.11252573 -0.08674598 0.00410517 0.11252573 +P 4.24926679 10.64799225 9.11021314 38 0.00789350 0.00994670 -0.09738725 0.00789350 0.00994670 -0.09738725 +P 6.17688476 1.52360908 0.39318435 39 0.16068005 -0.06141246 -0.66577330 0.16068005 -0.06141246 -0.66577330 +P 6.16565639 1.53932888 5.16627651 40 -0.18936704 0.00737356 0.23258328 -0.18936704 0.00737356 0.23258328 +P 6.17722492 7.60339352 0.39401722 41 0.13114153 0.04320231 -0.38357374 0.13114153 0.04320231 -0.38357374 +P 6.16717471 7.59579817 5.16204344 42 -0.15622776 -0.01886139 0.20895821 -0.15622776 -0.01886139 0.20895821 +P 9.46069707 4.56290252 2.77567197 43 0.02415226 0.01090426 -0.01691592 0.02415226 0.01090426 -0.01691592 +P 9.46090176 4.56237810 7.52985856 44 0.02140858 -0.00709249 0.00757150 0.02140858 -0.00709249 0.00757150 +P 9.46053269 10.64800190 2.77602613 45 0.03300314 -0.01095725 -0.00728439 0.03300314 -0.01095725 -0.00728439 +P 9.46065094 10.64803989 7.52934242 46 -0.01956885 0.00824594 0.04058430 -0.01956885 0.00824594 0.04058430 +O 1.00726715 1.52052315 3.51567731 47 0.03995730 -0.00480489 0.00647025 0.03995730 -0.00480489 0.00647025 +O 1.00689418 1.52040028 8.27035407 48 0.02504188 -0.00956751 0.01500942 0.02504188 -0.00956751 0.01500942 +O 1.00697997 7.60592962 3.51565924 49 0.03130800 0.00173837 -0.00097235 0.03130800 0.00173837 -0.00097235 +O 1.00696141 7.60589889 8.27010449 50 0.03150669 0.00435050 0.03425467 0.03150669 0.00435050 0.03425467 +O 8.73183320 3.32541814 3.41601085 51 0.01244333 -0.01849251 -0.02001378 0.01244333 -0.01849251 -0.02001378 +O 8.73250077 3.32582863 8.17326794 52 0.04637898 -0.00586430 0.02391367 0.04637898 -0.00586430 0.02391367 +O 8.73096627 9.40990555 3.41727931 53 -0.00320061 -0.01575068 0.00511142 -0.00320061 -0.01575068 0.00511142 +O 8.73127000 9.40953018 8.17175614 54 0.02263678 -0.00085063 -0.00207376 0.02263678 -0.00085063 -0.00207376 +O 8.73101635 5.80147373 3.41691970 55 -0.00082008 0.00734868 -0.00262156 -0.00082008 0.00734868 -0.00262156 +O 8.73146492 5.80110746 8.17290022 56 0.01924037 0.00761178 0.01426707 0.01924037 0.00761178 0.01426707 +O 8.73134440 11.88479282 3.41710238 57 -0.00210838 0.02181377 0.00628272 -0.00210838 0.02181377 0.00628272 +O 8.73158576 11.88551956 8.17154844 58 0.03024193 -0.00228936 -0.00445382 0.03024193 -0.00228936 -0.00445382 +O 9.41918745 4.56364850 1.23825034 59 -0.04428206 0.00869010 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4.53619590 8.64180433 96 -0.11962942 -0.08598904 0.64340074 -0.11962942 -0.08598904 0.64340074 +O 5.69069781 10.64706161 3.77452840 97 0.04941177 -0.00919953 -0.00675127 0.04941177 -0.00919953 -0.00675127 +O 5.69175360 10.64695771 8.52905262 98 -0.02296462 -0.01439754 0.05100043 -0.02296462 -0.01439754 0.05100043 +O 6.22423161 1.52011958 3.61723645 99 0.05863346 0.03799886 0.00507849 0.05863346 0.03799886 0.00507849 +O 6.23517622 1.50618358 8.37047633 100 0.26096121 -0.28144992 0.53376054 0.26096121 -0.28144992 0.53376054 +O 6.22386527 7.60551618 3.61850045 101 0.06144374 -0.04567372 -0.00048160 0.06144374 -0.04567372 -0.00048160 +O 6.23156885 7.61570811 8.37145877 102 0.20224106 0.17631897 0.31100232 0.20224106 0.17631897 0.31100232 +O 6.91174018 0.28154204 1.04637346 103 -0.00610927 -0.01658974 0.13883674 -0.00610927 -0.01658974 0.13883674 +O 6.91397655 0.27982773 5.79433670 104 -0.06531491 0.16541546 -0.04392951 -0.06531491 0.16541546 -0.04392951 +O 6.91267914 6.36894660 1.04429019 105 0.03980891 0.05179520 0.10999812 0.03980891 0.05179520 0.10999812 +O 6.92034653 6.36084011 5.78926900 106 0.01798321 -0.10684750 -0.08608459 0.01798321 -0.10684750 -0.08608459 +O 1.69537209 2.75869104 1.33768946 107 -0.00616996 0.01860368 0.00968131 -0.00616996 0.01860368 0.00968131 +O 1.69459533 2.76068793 6.09027255 108 -0.07632126 -0.03796599 -0.00158260 -0.07632126 -0.03796599 -0.00158260 +O 1.69655235 8.84371307 1.33661264 109 0.00625934 -0.00730482 -0.00446450 0.00625934 -0.00730482 -0.00446450 +O 1.69603551 8.84421663 6.09102627 110 -0.01071847 0.01325446 0.00889989 -0.01071847 0.01325446 0.00889989 +111 +Lattice="10.426730235380049 0.0 0.0 -6.627446396243669e-08 12.168716371724631 0.0 -1.1010059501753025e-07 1.252672061434633e-10 9.508417402978122" Properties=species:S:1:pos:R:3:spacegroup_kinds:I:1:mace_mp_forces:R:3:forces:R:3 model_path=small arch=mace_mp mace_mp_energy=-759.2454074444072 mace_mp_stress="0.0007561734255591233 0.004008445949393001 -0.0036904333370566525 4.5001411162935073e-10 -0.0025686109314645494 -1.04858172271787e-08" system_name=LiFePO4_start energy=-759.2454074444072 free_energy=-759.2454074444072 stress="0.0007561734255591233 -1.04858172271787e-08 -0.0025686109314645494 -1.04858172271787e-08 0.004008445949393001 4.5001411162935073e-10 -0.0025686109314645494 4.5001411162935073e-10 -0.0036904333370566525" pbc="T T T" +Li -0.00022390 0.00037139 -0.00038348 0 -0.00467142 0.00502077 -0.01059421 -0.00467142 0.00502077 -0.01059421 +Li -0.00029778 0.00043587 4.75462416 1 -0.00314423 0.00815199 0.00773882 -0.00314423 0.00815199 0.00773882 +Li 0.00010478 6.08428215 -0.00043352 2 0.00589164 0.00126389 -0.01501256 0.00589164 0.00126389 -0.01501256 +Li -0.00033279 6.08434360 4.75461824 3 0.00546752 0.00362262 0.01732510 0.00546752 0.00362262 0.01732510 +Li 5.21336263 3.04197702 2.37707064 4 0.02323228 -0.05892705 -0.04661137 0.02323228 -0.05892705 -0.04661137 +Li 5.21415237 9.12479741 2.37737137 5 0.01556063 -0.02388520 0.01370947 0.01556063 -0.02388520 0.01370947 +Li 5.21255823 9.11627153 7.13196627 6 -0.01809095 -0.21320066 0.02699714 -0.01809095 -0.21320066 0.02699714 +Li 5.21415268 0.00174126 2.37737179 7 0.01556002 0.02388473 0.01371035 0.01556002 0.02388473 0.01371035 +Li 5.21255854 0.01026713 7.13196668 8 -0.01809167 0.21320012 0.02699787 -0.01809167 0.21320012 0.02699787 +Li 5.21336288 6.08456166 2.37707106 9 0.02323170 0.05892652 -0.04661044 0.02323170 0.05892652 -0.04661044 +Li 5.25632391 4.56326937 7.01545775 10 1.72777560 0.00000124 -0.15401382 1.72777560 0.00000124 -0.15401382 +Li 0.00010451 3.04225653 -0.00043309 11 0.00589225 -0.00126440 -0.01501168 0.00589225 -0.00126440 -0.01501168 +Li -0.00033304 3.04219507 4.75461865 12 0.00546813 -0.00362315 0.01732598 0.00546813 -0.00362315 0.01732598 +Li -0.00022423 9.12616728 -0.00038305 13 -0.00467083 -0.00502126 -0.01059335 -0.00467083 -0.00502126 -0.01059335 +Li -0.00029809 9.12610279 4.75462457 14 -0.00314365 -0.00815248 0.00773968 -0.00314365 -0.00815248 0.00773968 +Fe 8.12287517 1.52184665 2.49210600 15 -0.08871135 -0.00591231 0.00607388 -0.08871135 -0.00591231 0.00607388 +Fe 8.11487031 1.52614040 7.24636546 16 -0.23928538 0.06276066 0.03125092 -0.23928538 0.06276066 0.03125092 +Fe 8.12287513 7.60469178 2.49210599 17 -0.08871137 0.00590965 0.00607389 -0.08871137 0.00590965 0.00607389 +Fe 8.11487027 7.60039803 7.24636547 18 -0.23928540 -0.06276320 0.03125112 -0.23928540 -0.06276320 0.03125112 +Fe 7.50712867 4.56326928 0.11258844 19 0.15377714 -0.00000199 0.09814413 0.15377714 -0.00000199 0.09814413 +Fe 7.50796529 4.56326928 4.87168599 20 0.10101272 -0.00000228 0.02427893 0.10101272 -0.00000228 0.02427893 +Fe 7.50870594 10.64762747 0.11552701 21 -0.03157351 -0.00000199 -0.00415868 -0.03157351 -0.00000199 -0.00415868 +Fe 7.50783768 10.64762747 4.87214454 22 -0.05395776 -0.00000198 0.06958828 -0.05395776 -0.00000198 0.06958828 +Fe 2.92633123 1.52376158 4.64544301 23 0.12749847 0.02630496 0.14190818 0.12749847 0.02630496 0.14190818 +Fe 2.92300028 1.52723047 9.38838361 24 0.11245087 0.11693049 -0.13293378 0.11245087 0.11693049 -0.13293378 +Fe 2.92633120 7.60277686 4.64544301 25 0.12749838 -0.02630750 0.14190804 0.12749838 -0.02630750 0.14190804 +Fe 2.92300024 7.59930797 9.38838362 26 0.11245099 -0.11693304 -0.13293378 0.11245099 -0.11693304 -0.13293378 +Fe 2.30367062 4.56326928 2.26152864 27 -0.01155105 -0.00000215 -0.08979907 -0.01155105 -0.00000215 -0.08979907 +Fe 2.30488907 4.56326928 7.02160245 28 0.18054491 -0.00000213 0.01003807 0.18054491 -0.00000213 0.01003807 +Fe 2.29960027 10.64762746 2.26221511 29 0.01621530 -0.00000205 0.00991864 0.01621530 -0.00000205 0.00991864 +Fe 2.29953488 10.64762747 7.01636967 30 0.02969909 -0.00000207 -0.00262165 0.02969909 -0.00000207 -0.00262165 +P 0.96531485 1.52172391 1.97862310 31 0.01219444 -0.03794393 0.01479027 0.01219444 -0.03794393 0.01479027 +P 0.96497493 1.52133456 6.73284755 32 0.06934309 0.08759595 -0.03268531 0.06934309 0.08759595 -0.03268531 +P 0.96531482 7.60481389 1.97862310 33 0.01219443 0.03794751 0.01479033 0.01219443 0.03794751 0.01479033 +P 0.96497490 7.60520324 6.73284755 34 0.06934319 -0.08759252 -0.03268531 0.06934319 -0.08759252 -0.03268531 +P 4.24916893 4.56326897 4.30778327 35 -0.63071329 0.00000072 1.83486076 -0.63071329 0.00000072 1.83486076 +P 4.24362598 4.56326896 9.13107720 36 -0.16157785 0.00000114 0.10847801 -0.16157785 0.00000114 0.10847801 +P 4.25057932 10.64762716 4.35571700 37 -0.08974581 0.00000122 0.12550196 -0.08974581 0.00000122 0.12550196 +P 4.24931852 10.64762716 9.11029171 38 0.00806707 0.00000137 -0.10638944 0.00806707 0.00000137 -0.10638944 +P 6.17729584 1.52367349 0.39379768 39 0.14775909 -0.06956256 -0.58085515 0.14775909 -0.06956256 -0.58085515 +P 6.16575146 1.53507914 5.16430495 40 -0.21307606 0.01813686 0.26268083 -0.21307606 0.01813686 0.26268083 +P 6.17729580 7.60286432 0.39379768 41 0.14775923 0.06956557 -0.58085574 0.14775923 0.06956557 -0.58085574 +P 6.16575141 7.59145866 5.16430497 42 -0.21307597 -0.01813300 0.26268068 -0.21307597 -0.01813300 0.26268068 +P 9.46078320 4.56326897 2.77560617 43 0.02580035 0.00000132 -0.01041206 0.02580035 0.00000132 -0.01041206 +P 9.46056113 4.56326897 7.52991407 44 0.05770098 0.00000127 0.00566658 0.05770098 0.00000127 0.00566658 +P 9.46047410 10.64762716 2.77603125 45 0.03478301 0.00000129 -0.00838573 0.03478301 0.00000129 -0.00838573 +P 9.46059488 10.64762716 7.52931662 46 -0.02057928 0.00000131 0.04461482 -0.02057928 0.00000131 0.04461482 +O 1.00714985 1.52059583 3.51564697 47 0.03774055 -0.00022501 0.00488571 0.03774055 -0.00022501 0.00488571 +O 1.00708088 1.52067524 8.27024672 48 0.03014870 -0.00663931 0.02960695 0.03014870 -0.00663931 0.02960695 +O 1.00714981 7.60594180 3.51564697 49 0.03774060 0.00022596 0.00488565 0.03774060 0.00022596 0.00488565 +O 1.00708087 7.60586237 8.27024672 50 0.03014859 0.00664035 0.02960706 0.03014859 0.00664035 0.02960706 +O 8.73146389 3.32519318 3.41641463 51 0.00607879 -0.00513553 -0.01284937 0.00607879 -0.00513553 -0.01284937 +O 8.73223134 3.32564563 8.17305694 52 0.03191045 -0.00979816 0.02362571 0.03191045 -0.00979816 0.02362571 +O 8.73116478 9.41017074 3.41720213 53 -0.00309930 -0.01914331 0.00676396 -0.00309930 -0.01914331 0.00676396 +O 8.73146038 9.40956262 8.17163703 54 0.02888417 0.00224362 -0.00408738 0.02888417 0.00224362 -0.00408738 +O 8.73146432 5.80134485 3.41641495 55 0.00607551 0.00513784 -0.01285219 0.00607551 0.00513784 -0.01285219 +O 8.73223177 5.80089239 8.17305727 56 0.03190705 0.00980044 0.02362292 0.03190705 0.00980044 0.02362292 +O 8.73116521 11.88508366 3.41720245 57 -0.00310260 0.01914562 0.00676116 -0.00310260 0.01914562 0.00676116 +O 8.73146081 11.88569177 8.17163735 58 0.02888078 -0.00224131 -0.00409012 0.02888078 -0.00224131 -0.00409012 +O 9.41914513 4.56326893 1.23816520 59 -0.04590773 0.00000063 -0.02752662 -0.04590773 0.00000063 -0.02752662 +O 9.42050198 4.56326893 5.99240393 60 -0.01781340 0.00000067 -0.00717157 -0.01781340 0.00000067 -0.00717157 +O 9.42039081 10.64762712 1.23861176 61 -0.01269579 0.00000062 0.00110168 -0.01269579 0.00000062 0.00110168 +O 9.42056565 10.64762712 5.99273951 62 -0.00663094 0.00000062 -0.04119248 -0.00663094 0.00000062 -0.04119248 +O 0.47802388 4.56326918 3.35657602 63 -0.00942393 -0.00000247 -0.03538397 -0.00942393 -0.00000247 -0.03538397 +O 0.47886926 4.56326919 8.11032957 64 -0.02684274 -0.00000254 -0.03664282 -0.02684274 -0.00000254 -0.03664282 +O 0.47856565 10.64762737 3.35673588 65 -0.02366450 -0.00000251 -0.03060983 -0.02366450 -0.00000251 -0.03060983 +O 0.47842629 10.64762738 8.11104348 66 -0.00329030 -0.00000253 -0.02896604 -0.00329030 -0.00000253 -0.02896604 +O 4.19900649 4.56326893 1.15168241 67 -0.37784816 0.00000053 0.76839665 -0.37784816 0.00000053 0.76839665 +O 4.13079689 4.56326892 5.85832581 68 -1.26608197 0.00000052 -2.19423670 -1.26608197 0.00000052 -2.19423670 +O 4.20520286 10.64762712 1.13818675 69 -0.02138480 0.00000064 0.06602028 -0.02138480 0.00000064 0.06602028 +O 4.20448416 10.64762713 5.89404473 70 -0.04200903 0.00000062 -0.06893196 -0.04200903 0.00000062 -0.06893196 +O 1.69655878 0.28265000 1.33659701 71 0.00602502 0.00882633 -0.00403528 0.00602502 0.00882633 -0.00403528 +O 1.69597229 0.28221990 6.09109750 72 -0.00844703 -0.02844728 0.00515815 -0.00844703 -0.02844728 0.00515815 +O 1.69567861 6.36800329 1.33714703 73 0.00212888 -0.01474627 -0.00242607 0.00212888 -0.01474627 -0.00242607 +O 1.69499716 6.36532463 6.09069652 74 -0.09700971 0.07417569 0.01172127 -0.09700971 0.07417569 0.01172127 +O 6.91288331 2.75687780 1.04523042 75 0.06115391 -0.06843586 0.16406159 0.06115391 -0.06843586 0.16406159 +O 6.92667982 2.76390575 5.78537316 76 0.13975517 0.07734501 -0.16712659 0.13975517 0.07734501 -0.16712659 +O 6.91157707 8.84480173 1.04593887 77 -0.00881606 0.01784950 0.12710276 -0.00881606 0.01784950 0.12710276 +O 6.91368503 8.84492977 5.79402089 78 -0.04184702 -0.16494449 -0.04019554 -0.04184702 -0.16494449 -0.04019554 +O 3.51482981 3.32592315 3.70954979 79 -0.13795474 -0.34176637 -0.51481324 -0.13795474 -0.34176637 -0.51481324 +O 3.50701043 3.33859421 8.47295337 80 -0.02820213 0.22363757 0.21207383 -0.02820213 0.22363757 0.21207383 +O 3.51455401 9.41209884 3.71198029 81 -0.03133033 0.02657546 -0.04140188 -0.03133033 0.02657546 -0.04140188 +O 3.51479178 9.41136256 8.46821436 82 -0.02755493 0.01082285 0.02660676 -0.02755493 0.01082285 0.02660676 +O 3.51483025 5.80061487 3.70954946 83 -0.13795807 0.34176902 -0.51481034 -0.13795807 0.34176902 -0.51481034 +O 3.50701087 5.78794378 8.47295302 84 -0.02820493 -0.22363601 0.21207614 -0.02820493 -0.22363601 0.21207614 +O 3.51455445 11.88315556 3.71197997 85 -0.03133360 -0.02657315 -0.04139913 -0.03133360 -0.02657315 -0.04139913 +O 3.51479222 11.88389184 8.46821404 86 -0.02755821 -0.01082062 0.02660961 -0.02755821 -0.01082062 0.02660961 +O 9.94885422 1.52074404 1.39772193 87 -0.00675048 0.00095606 0.02441288 -0.00675048 0.00095606 0.02441288 +O 9.94890190 1.52041297 6.15267985 88 -0.04437024 -0.01512460 0.04010905 -0.04437024 -0.01512460 0.04010905 +O 9.94885419 7.60579472 1.39772193 89 -0.00675045 -0.00096284 0.02441286 -0.00675045 -0.00096284 0.02441286 +O 9.94890187 7.60612579 6.15267983 90 -0.04437034 0.01511773 0.04010919 -0.04437034 0.01511773 0.04010919 +O 4.73489457 1.51981796 0.98115273 91 -0.04256970 0.00065870 0.01508429 -0.04256970 0.00065870 0.01508429 +O 4.72305631 1.50549640 5.71524956 92 0.04046471 -0.23487209 -0.37801068 0.04046471 -0.23487209 -0.37801068 +O 4.73489454 7.60672081 0.98115274 93 -0.04256981 -0.00066543 0.01508427 -0.04256981 -0.00066543 0.01508427 +O 4.72305628 7.62104237 5.71524956 94 0.04046428 0.23486548 -0.37801078 0.04046428 0.23486548 -0.37801078 +O 5.69037567 4.56326919 3.77607674 95 0.41360463 -0.00000248 -0.23266157 0.41360463 -0.00000248 -0.23266157 +O 5.73212321 4.56326918 8.68910205 96 -0.24648675 -0.00000250 0.50171717 -0.24648675 -0.00000250 0.50171717 +O 5.69067826 10.64762737 3.77460057 97 0.05291539 -0.00000249 -0.00780017 0.05291539 -0.00000249 -0.00780017 +O 5.69173929 10.64762738 8.52909938 98 -0.02507568 -0.00000254 0.05168928 -0.02507568 -0.00000254 0.05168928 +O 6.22422900 1.52071802 3.61823753 99 0.06051215 0.05373185 -0.01207050 0.06051215 0.05373185 -0.01207050 +O 6.23404630 1.50767229 8.37061002 100 0.24222253 -0.23881463 0.46545318 0.24222253 -0.23881463 0.46545318 +O 6.22422897 7.60581960 3.61823754 101 0.06051200 -0.05373094 -0.01207033 0.06051200 -0.05373094 -0.01207033 +O 6.23404627 7.61886534 8.37061001 102 0.24222251 0.23881578 0.46545355 0.24222251 0.23881578 0.46545355 +O 6.91157735 0.28173602 1.04593862 103 -0.00882033 -0.01784612 0.12710503 -0.00882033 -0.01784612 0.12710503 +O 6.91368530 0.28160798 5.79402065 104 -0.04185120 0.16494752 -0.04019318 -0.04185120 0.16494752 -0.04019318 +O 6.91288353 6.36965996 1.04523018 105 0.06114965 0.06843941 0.16406413 0.06114965 0.06843941 0.16406413 +O 6.92668000 6.36263198 5.78537291 106 0.13975082 -0.07734217 -0.16712379 0.13975082 -0.07734217 -0.16712379 +O 1.69567840 2.75853447 1.33714679 107 0.00213316 0.01474950 -0.00242363 0.00213316 0.01474950 -0.00242363 +O 1.69499695 2.76121311 6.09069625 108 -0.09700536 -0.07417235 0.01172379 -0.09700536 -0.07417235 0.01172379 +O 1.69655852 8.84388775 1.33659676 109 0.00602929 -0.00882307 -0.00403289 0.00602929 -0.00882307 -0.00403289 +O 1.69597202 8.84431785 6.09109726 110 -0.00844266 0.02845059 0.00516053 -0.00844266 0.02845059 0.00516053 +111 +Lattice="10.426730235380049 0.0 0.0 -6.627446396243669e-08 12.168716371724631 0.0 -1.1010059501753025e-07 1.252672061434633e-10 9.508417402978122" Properties=species:S:1:pos:R:3:spacegroup_kinds:I:1:mace_mp_forces:R:3:forces:R:3 model_path=small arch=mace_mp mace_mp_energy=-759.5477598583822 mace_mp_stress="0.002070429164091442 0.003992473066834247 -0.0021855847132235956 -4.7282398902894114e-05 -0.0019547081343342584 0.0008005573501298924" system_name=LiFePO4_start energy=-759.5477598583822 free_energy=-759.5477598583822 stress="0.002070429164091442 0.0008005573501298924 -0.0019547081343342584 0.0008005573501298924 0.003992473066834247 -4.7282398902894114e-05 -0.0019547081343342584 -4.7282398902894114e-05 -0.0021855847132235956" pbc="T T T" +Li -0.00019016 0.00020807 -0.00034257 0 -0.00434892 0.00148191 -0.00863520 -0.00434892 0.00148191 -0.00863520 +Li -0.00025374 0.00024631 4.75457418 1 -0.00246891 0.00447200 0.00704410 -0.00246891 0.00447200 0.00704410 +Li 0.00017933 6.08437497 -0.00054161 2 0.00502715 0.00274648 -0.01452797 0.00502715 0.00274648 -0.01452797 +Li -0.00039377 6.08450295 4.75472530 3 0.00026276 0.00601045 0.01440679 0.00026276 0.00601045 0.01440679 +Li 5.21311354 3.04272047 2.37692179 4 0.00747366 -0.01807760 -0.02958949 0.00747366 -0.01807760 -0.02958949 +Li 5.21434071 9.12429481 2.37747869 5 0.01950084 -0.03659035 0.01985116 0.01950084 -0.03659035 0.01985116 +Li 5.21255884 9.11500466 7.13184163 6 -0.01520237 -0.24001410 0.02507592 -0.01520237 -0.24001410 0.02507592 +Li 5.21394235 0.00120585 2.37725016 7 0.01105576 0.01621236 0.00850876 0.01105576 0.01621236 0.00850876 +Li 5.21265447 0.00857373 7.13203148 8 -0.01739942 0.17580161 0.02733661 -0.01739942 0.17580161 0.02733661 +Li 5.21352163 6.08490937 2.37709579 9 0.01612713 0.04101191 -0.01977135 0.01612713 0.04101191 -0.01977135 +Li 5.24066449 4.05473999 7.04066395 10 1.09831035 -1.23120509 -0.45407593 1.09831035 -1.23120509 -0.45407593 +Li 0.00011349 3.04248498 -0.00040791 11 0.00237504 0.00577680 -0.01133638 0.00237504 0.00577680 -0.01133638 +Li -0.00019971 3.04242038 4.75461532 12 0.00356534 0.00343576 0.01357493 0.00356534 0.00343576 0.01357493 +Li -0.00022553 9.12598619 -0.00041648 13 -0.00415181 -0.01063990 -0.01167730 -0.00415181 -0.01063990 -0.01167730 +Li -0.00033612 9.12590555 4.75466068 14 -0.00349847 -0.01339770 0.00818926 -0.00349847 -0.01339770 0.00818926 +Fe 8.12420308 1.52176643 2.49206707 15 -0.06824638 -0.00008042 0.00327328 -0.06824638 -0.00008042 0.00327328 +Fe 8.11795866 1.52469639 7.24697433 16 -0.18026322 0.04505020 0.03555961 -0.18026322 0.04505020 0.03555961 +Fe 8.12202644 7.60466848 2.49242436 17 -0.10696282 -0.00065736 0.01908626 -0.10696282 -0.00065736 0.01908626 +Fe 8.11263841 7.59907608 7.24544675 18 -0.28535195 -0.08723196 0.01496572 -0.28535195 -0.08723196 0.01496572 +Fe 7.50422931 4.56519372 0.11104865 19 0.03791559 0.03512815 0.02030270 0.03791559 0.03512815 0.02030270 +Fe 7.50710703 4.56857544 4.87239671 20 0.03934891 0.09384457 0.03318169 0.03934891 0.09384457 0.03318169 +Fe 7.50878619 10.64633373 0.11547486 21 -0.03060211 -0.02362704 -0.00414449 -0.03060211 -0.02362704 -0.00414449 +Fe 7.50790245 10.64570080 4.87210158 22 -0.05454160 -0.04530472 0.06918227 -0.05454160 -0.04530472 0.06918227 +Fe 2.92421719 1.52370887 4.64390650 23 0.09472324 0.02934507 0.09063264 0.09472324 0.02934507 0.09063264 +Fe 2.92186069 1.52624746 9.38923026 24 0.10198395 0.10645215 -0.10919603 0.10198395 0.10645215 -0.10919603 +Fe 2.92773261 7.60239101 4.64692748 25 0.15413304 -0.03971161 0.14539059 0.15413304 -0.03971161 0.14539059 +Fe 2.92390528 7.59728201 9.38719053 26 0.11330174 -0.12255682 -0.14034667 0.11330174 -0.12255682 -0.14034667 +Fe 2.30359366 4.56371765 2.26143104 27 0.02978532 0.00877360 -0.05459689 0.02978532 0.00877360 -0.05459689 +Fe 2.30701806 4.56798382 7.02069334 28 0.18021774 0.08495070 0.03284038 0.18021774 0.08495070 0.03284038 +Fe 2.29953613 10.64718713 2.26218206 29 0.01692396 -0.00882411 0.00894642 0.01692396 -0.00882411 0.00894642 +Fe 2.29949495 10.64697656 7.01636559 30 0.02897297 -0.01201760 -0.00273960 0.02897297 -0.01201760 -0.00273960 +P 0.96536436 1.52181365 1.97847898 31 0.00540803 -0.03543573 0.01894463 0.00540803 -0.03543573 0.01894463 +P 0.96524856 1.52173545 6.73296903 32 0.04608030 0.05294868 -0.03773186 0.04608030 0.05294868 -0.03773186 +P 0.96534970 7.60480796 1.97859620 33 0.01660468 0.03222994 0.02165683 0.01660468 0.03222994 0.02165683 +P 0.96514163 7.60467535 6.73275893 34 0.04672150 -0.04648862 -0.01186526 0.04672150 -0.04648862 -0.01186526 +P 4.24936537 4.56578130 4.33190002 35 -0.39175571 0.03491174 1.01841827 -0.39175571 0.03491174 1.01841827 +P 4.24597571 4.58001471 9.12351841 36 -0.07604939 0.14295779 0.04429171 -0.07604939 0.14295779 0.04429171 +P 4.25052331 10.64666860 4.35576714 37 -0.08674597 -0.00410274 0.11252576 -0.08674597 -0.00410274 0.11252576 +P 4.24926679 10.64726207 9.11021314 38 0.00789347 -0.00994400 -0.09738725 0.00789347 -0.00994400 -0.09738725 +P 6.17722495 1.52314429 0.39401722 39 0.13114146 -0.04319924 -0.38357342 0.13114146 -0.04319924 -0.38357342 +P 6.16717475 1.53073963 5.16204342 40 -0.15622785 0.01886513 0.20895834 -0.15622785 0.01886513 0.20895834 +P 6.17688472 7.60292873 0.39318435 41 0.16068021 0.06141543 -0.66577409 0.16068021 0.06141543 -0.66577409 +P 6.16565635 7.58720892 5.16627653 42 -0.18936702 -0.00736973 0.23258316 -0.18936702 -0.00736973 0.23258316 +P 9.46069707 4.56363543 2.77567197 43 0.02415226 -0.01090163 -0.01691592 0.02415226 -0.01090163 -0.01691592 +P 9.46090176 4.56415984 7.52985856 44 0.02140865 0.00709506 0.00757152 0.02140865 0.00709506 0.00757152 +P 9.46053269 10.64725241 2.77602613 45 0.03300314 0.01095983 -0.00728439 0.03300314 0.01095983 -0.00728439 +P 9.46065094 10.64721442 7.52934242 46 -0.01956886 -0.00824334 0.04058429 -0.01956886 -0.00824334 0.04058429 +O 1.00698001 1.52060801 3.51565924 47 0.03130796 -0.00173741 -0.00097231 0.03130796 -0.00173741 -0.00097231 +O 1.00696143 1.52063872 8.27010450 48 0.03150681 -0.00434946 0.03425459 0.03150681 -0.00434946 0.03425459 +O 1.00726711 7.60601448 3.51567731 49 0.03995735 0.00480584 0.00647020 0.03995735 0.00480584 0.00647020 +O 1.00689416 7.60613733 8.27035407 50 0.02504175 0.00956855 0.01500949 0.02504175 0.00956855 0.01500949 +O 8.73101592 3.32506429 3.41691938 51 -0.00081679 -0.00734637 -0.00261874 -0.00081679 -0.00734637 -0.00261874 +O 8.73146449 3.32543055 8.17289989 52 0.01924374 -0.00760949 0.01426989 0.01924374 -0.00760949 0.01426989 +O 8.73134396 9.41046158 3.41710206 53 -0.00210508 -0.02181145 0.00628552 -0.00210508 -0.02181145 0.00628552 +O 8.73158533 9.40973483 8.17154812 54 0.03024533 0.00229167 -0.00445109 0.03024533 0.00229167 -0.00445109 +O 8.73183364 5.80111989 3.41601116 55 0.01244006 0.01849480 -0.02001661 0.01244006 0.01849480 -0.02001661 +O 8.73250120 5.80070938 8.17326827 56 0.04637555 0.00586656 0.02391088 0.04637555 0.00586656 0.02391088 +O 8.73096671 11.88534884 3.41727963 57 -0.00320392 0.01575299 0.00510861 -0.00320392 0.01575299 0.00510861 +O 8.73127043 11.88572422 8.17175646 58 0.02263340 0.00085293 -0.00207650 0.02263340 0.00085293 -0.00207650 +O 9.41918745 4.56288937 1.23825034 59 -0.04428206 -0.00868884 -0.02214650 -0.04428206 -0.00868884 -0.02214650 +O 9.42043444 4.56278806 5.99240757 60 -0.01304195 -0.00698418 -0.00717625 -0.01304195 -0.00698418 -0.00717625 +O 9.42039021 10.64786270 1.23862286 61 -0.01321709 0.00387824 -0.00016308 -0.01321709 0.00387824 -0.00016308 +O 9.42058775 10.64798000 5.99274110 62 -0.00566421 0.00769167 -0.03848101 -0.00566421 0.00769167 -0.03848101 +O 0.47812467 4.56304242 3.35651839 63 -0.00963307 -0.00476564 -0.03514626 -0.00963307 -0.00476564 -0.03514626 +O 0.47870216 4.56255793 8.11013550 64 -0.00655129 -0.01469455 -0.03736077 -0.00655129 -0.01469455 -0.03736077 +O 0.47854849 10.64781149 3.35678208 65 -0.02270325 0.00361968 -0.03006630 -0.02270325 0.00361968 -0.03006630 +O 0.47841287 10.64787874 8.11109417 66 -0.00308345 0.00593455 -0.02824873 -0.00308345 0.00593455 -0.02824873 +O 4.20109704 4.56281426 1.14785392 67 -0.26468544 0.01013441 0.56276344 -0.26468544 0.01013441 0.56276344 +O 4.15808175 4.57560099 5.86848299 68 -0.87331975 0.24215482 -1.36534525 -0.87331975 0.24215482 -1.36534525 +O 4.20526893 10.64800632 1.13821552 69 -0.02145673 0.00525176 0.06062045 -0.02145673 0.00525176 0.06062045 +O 4.20456990 10.64842222 5.89392422 70 -0.04117907 0.01602979 -0.06165008 -0.04117907 0.01602979 -0.06165008 +O 1.69655261 0.28282468 1.33661288 71 0.00625508 0.00730809 -0.00446689 0.00625508 0.00730809 -0.00446689 +O 1.69603578 0.28232112 6.09102652 72 -0.01072283 -0.01325122 0.00889752 -0.01072283 -0.01325122 0.00889752 +O 1.69537230 6.36784671 1.33768971 73 -0.00617425 -0.01860049 0.00967889 -0.00617425 -0.01860049 0.00967889 +O 1.69459554 6.36584981 6.09027281 74 -0.07632567 0.03796944 -0.00158517 -0.07632567 0.03796944 -0.00158517 +O 6.91267893 2.75759115 1.04429044 75 0.03981316 -0.05179169 0.10999560 0.03981316 -0.05179169 0.10999560 +O 6.92034635 2.76569763 5.78926926 76 0.01798760 0.10685052 -0.08608734 0.01798760 0.10685052 -0.08608734 +O 6.91173991 8.84499571 1.04637371 77 -0.00610497 0.01659314 0.13883450 -0.00610497 0.01659314 0.13883450 +O 6.91397628 8.84671001 5.79433695 78 -0.06531071 -0.16541249 -0.04393186 -0.06531071 -0.16541249 -0.04393186 +O 3.51505151 3.32599188 3.70998023 79 -0.06376650 -0.15991842 -0.29229310 -0.06376650 -0.15991842 -0.29229310 +O 3.51352702 3.33713422 8.46843254 80 0.14039327 0.32001234 0.08910110 0.14039327 0.32001234 0.08910110 +O 3.51425658 9.41240213 3.71181957 81 -0.03820861 0.03426306 -0.04568639 -0.03820861 0.03426306 -0.04568639 +O 3.51458924 9.41171207 8.46824172 82 -0.02881532 0.02008284 0.02767186 -0.02881532 0.02008284 0.02767186 +O 3.51439671 5.80024758 3.71015084 83 -0.10165436 0.20502987 -0.34696798 -0.10165436 0.20502987 -0.34696798 +O 3.49682431 5.79289905 8.47913294 84 -0.29134229 -0.09805941 0.26962016 -0.29134229 -0.09805941 0.26962016 +O 3.51501102 11.88366007 3.71234717 85 -0.02049999 -0.02097921 -0.03075011 -0.02049999 -0.02097921 -0.03075011 +O 3.51515913 11.88423093 8.46822052 86 -0.02505437 0.00236109 0.02133641 -0.02505437 0.00236109 0.02133641 +O 9.94877784 1.52075582 1.39755474 87 -0.00161710 -0.00088861 0.02305514 -0.00161710 -0.00088861 0.02305514 +O 9.94881174 1.52050128 6.15230080 88 -0.02552615 -0.01106757 0.03875228 -0.02552615 -0.01106757 0.03875228 +O 9.94884996 7.60584097 1.39780677 89 -0.01194246 0.00287101 0.02721471 -0.01194246 0.00287101 0.02721471 +O 9.94894225 7.60635930 6.15288546 90 -0.03827353 0.01609894 0.04566463 -0.03827353 0.01609894 0.04566463 +O 4.73521028 1.51980278 0.98108329 91 -0.03816321 -0.00478179 0.00865405 -0.03816321 -0.00478179 0.00865405 +O 4.72539980 1.50968952 5.71917327 92 0.01124069 -0.14725849 -0.28509530 0.01124069 -0.14725849 -0.28509530 +O 4.73490080 7.60680970 0.98132405 93 -0.04170471 0.00114436 0.01710465 -0.04170471 0.00114436 0.01710465 +O 4.72199573 7.62386014 5.71297508 94 0.03511240 0.27228586 -0.40622891 0.03511240 0.27228586 -0.40622891 +O 5.69057292 4.56237294 3.77527850 95 0.23332719 -0.01317807 -0.12369865 0.23332719 -0.01317807 -0.12369865 +O 5.72186633 4.59034246 8.64180430 96 -0.11962927 0.08598455 0.64340216 -0.11962927 0.08598455 0.64340216 +O 5.69069781 10.64819314 3.77452840 97 0.04941178 0.00919455 -0.00675126 0.04941178 0.00919455 -0.00675126 +O 5.69175360 10.64829705 8.52905262 98 -0.02296460 0.01439246 0.05100043 -0.02296460 0.01439246 0.05100043 +O 6.22386530 1.52102144 3.61850044 99 0.06144385 0.04567468 -0.00048171 0.06144385 0.04567468 -0.00048171 +O 6.23156888 1.51082951 8.37145877 100 0.20224111 -0.17631789 0.31100218 0.20224111 -0.17631789 0.31100218 +O 6.22423158 7.60641804 3.61723646 101 0.05863330 -0.03799797 0.00507866 0.05863330 -0.03799797 0.00507866 +O 6.23517619 7.62035405 8.37047632 102 0.26096121 0.28145116 0.53376109 0.26096121 0.28145116 0.53376109 +O 6.91132999 0.28210345 1.04501919 103 -0.00613045 -0.01236398 0.10219085 -0.00613045 -0.01236398 0.10219085 +O 6.91312051 0.28275069 5.79387054 104 -0.02806901 0.14472204 -0.03053661 -0.02806901 0.14472204 -0.03053661 +O 6.91289926 6.36874654 1.04513240 105 0.04693765 0.05959486 0.14563593 0.04693765 0.05959486 0.14563593 +O 6.93209019 6.36642856 5.78173978 106 0.26662555 -0.00031483 -0.22460577 0.26662555 -0.00031483 -0.22460577 +O 1.69575381 2.75833655 1.33699472 107 0.00898286 0.01600700 -0.01150821 0.00898286 0.01600700 -0.01150821 +O 1.69499467 2.76085746 6.09111912 108 -0.06223507 -0.02601158 0.01634298 -0.06223507 -0.02601158 0.01634298 +O 1.69657350 8.84404320 1.33658163 109 0.00627280 -0.00310387 -0.00511483 0.00627280 -0.00310387 -0.00511483 +O 1.69599390 8.84464640 6.09096490 110 -0.01055829 0.02080894 0.00730664 -0.01055829 0.02080894 0.00730664 +111 +Lattice="10.426730235380049 0.0 0.0 -6.627446396243669e-08 12.168716371724631 0.0 -1.1010059501753025e-07 1.252672061434633e-10 9.508417402978122" Properties=species:S:1:pos:R:3:spacegroup_kinds:I:1:mace_mp_forces:R:3:forces:R:3 model_path=small arch=mace_mp mace_mp_energy=-759.9990759900667 mace_mp_stress="0.0034883068097030135 0.004069711624183547 0.0011737270053550819 -0.0004160937677154514 -0.001209833402438081 0.0006679225235888916" system_name=LiFePO4_start energy=-759.9990759900667 free_energy=-759.9990759900667 stress="0.0034883068097030135 0.0006679225235888916 -0.001209833402438081 0.0006679225235888916 0.004069711624183547 -0.0004160937677154514 -0.001209833402438081 -0.0004160937677154514 0.0011737270053550819" pbc="T T T" +Li -0.00010132 0.00010905 -0.00030297 0 -0.00231995 0.00092651 -0.00667607 -0.00231995 0.00092651 -0.00667607 +Li -0.00016052 0.00010543 4.75452746 1 -0.00141183 0.00231795 0.00599410 -0.00141183 0.00231795 0.00599410 +Li 0.00024909 6.08432384 -0.00068294 2 0.00426245 -0.00032171 -0.01466838 0.00426245 -0.00032171 -0.01466838 +Li -0.00039044 6.08453467 4.75488418 3 -0.00411614 0.00519472 0.01367830 -0.00411614 0.00519472 0.01367830 +Li 5.21270600 3.04391899 2.37672237 4 -0.01070252 0.02438451 -0.02072949 -0.01070252 0.02438451 -0.02072949 +Li 5.21448961 9.12376207 2.37754102 5 0.02246496 -0.04733492 0.02443012 0.02246496 -0.04733492 0.02443012 +Li 5.21257240 9.11411075 7.13175635 6 -0.01281933 -0.25616733 0.02349404 -0.01281933 -0.25616733 0.02349404 +Li 5.21367951 0.00064274 2.37714530 7 0.00611689 0.01031083 0.00330856 0.00611689 0.01031083 0.00330856 +Li 5.21284572 0.00576766 7.13193123 8 -0.01305803 0.11699621 0.02181154 -0.01305803 0.11699621 0.02181154 +Li 5.21351721 6.08481374 2.37713348 9 0.00564051 0.01436247 0.00039414 0.00564051 0.01436247 0.00039414 +Li 5.22374931 3.54648910 7.09625117 10 0.27123547 -0.73730036 -0.54599822 0.27123547 -0.73730036 -0.54599822 +Li 0.00018524 3.04284728 -0.00045593 11 0.00137714 0.01460788 -0.00959264 0.00137714 0.01460788 -0.00959264 +Li -0.00000638 3.04276073 4.75467522 12 0.00183086 0.01169751 0.01198735 0.00183086 0.01169751 0.01198735 +Li -0.00020580 9.12577315 -0.00044440 13 -0.00326049 -0.01584859 -0.01215678 -0.00326049 -0.01584859 -0.01215678 +Li -0.00035035 9.12568090 4.75468315 14 -0.00342215 -0.01848600 0.00849997 -0.00342215 -0.01848600 0.00849997 +Fe 8.12579365 1.52195184 2.49207897 15 -0.04501713 0.01025982 0.00051167 -0.04501713 0.01025982 0.00051167 +Fe 8.12273135 1.52331558 7.24694926 16 -0.10017620 0.02944525 0.02143550 -0.10017620 0.02944525 0.02143550 +Fe 8.12142827 7.60454405 2.49275231 17 -0.11443257 -0.00659075 0.03550295 -0.11443257 -0.00659075 0.03550295 +Fe 8.11128694 7.59791897 7.24488124 18 -0.30911709 -0.10458109 0.00236868 -0.30911709 -0.10458109 0.00236868 +Fe 7.50101014 4.56684667 0.10863088 19 -0.10545577 0.05222335 -0.08992777 -0.10545577 0.05222335 -0.08992777 +Fe 7.50458152 4.57246486 4.87454936 20 -0.05475619 0.13439195 0.08694210 -0.05475619 0.13439195 0.08694210 +Fe 7.50898887 10.64486269 0.11543320 21 -0.02749465 -0.04471788 -0.00374984 -0.02749465 -0.04471788 -0.00374984 +Fe 7.50811331 10.64386610 4.87192377 22 -0.05288687 -0.08091844 0.06665126 -0.05288687 -0.08091844 0.06665126 +Fe 2.92104172 1.52438005 4.64166049 23 0.05871579 0.05018629 0.04127429 0.05871579 0.05018629 0.04127429 +Fe 2.92037669 1.52611694 9.38994852 24 0.08322502 0.11248149 -0.08954007 0.08322502 0.11248149 -0.08954007 +Fe 2.92861053 7.60158590 4.64795119 25 0.16562924 -0.05135841 0.14468426 0.16562924 -0.05135841 0.14468426 +Fe 2.92453284 7.59565947 9.38651130 26 0.11269191 -0.12881526 -0.13983554 0.11269191 -0.12881526 -0.13983554 +Fe 2.30430007 4.56409586 2.26138737 27 0.08232434 0.00957972 -0.03323737 0.08232434 0.00957972 -0.03323737 +Fe 2.31133200 4.57073101 7.01899814 28 0.23892809 0.11246756 0.03030573 0.23892809 0.11246756 0.03030573 +Fe 2.29939133 10.64674881 2.26211915 29 0.01646303 -0.01448870 0.00645928 0.01646303 -0.01448870 0.00645928 +Fe 2.29932674 10.64638435 7.01631146 30 0.02636819 -0.01944902 -0.00281569 0.02636819 -0.01944902 -0.00281569 +P 0.96551138 1.52203834 1.97831425 31 -0.00611310 -0.03614976 0.01631743 -0.00611310 -0.03614976 0.01631743 +P 0.96554330 1.52219305 6.73308229 32 0.02565231 0.02252424 -0.03380731 0.02565231 0.02252424 -0.03380731 +P 0.96548122 7.60460449 1.97851001 33 0.01397162 0.03399037 0.02994741 0.01397162 0.03399037 0.02994741 +P 0.96541787 7.60404854 6.73268649 34 0.02603446 -0.00952501 -0.00139097 0.02603446 -0.00952501 -0.00139097 +P 4.25029708 4.56585289 4.35514172 35 -0.19403048 -0.03485050 0.59840373 -0.19403048 -0.03485050 0.59840373 +P 4.25332773 4.58667495 9.10751123 36 0.03029667 0.08157493 -0.11547849 0.03029667 0.08157493 -0.11547849 +P 4.25036033 10.64572896 4.35577788 37 -0.07820486 -0.00447379 0.09149635 -0.07820486 -0.00447379 0.09149635 +P 4.24914892 10.64685788 9.11012020 38 0.00324391 -0.00918528 -0.08248679 0.00324391 -0.00918528 -0.08248679 +P 6.17689327 1.52330256 0.39542587 39 0.09762044 -0.01202763 -0.17633378 0.09762044 -0.01202763 -0.17633378 +P 6.17097523 1.52655403 5.15847789 40 -0.05905685 0.02797360 0.14081999 -0.05905685 0.02797360 0.14081999 +P 6.17628713 7.60302321 0.39285408 41 0.17131704 0.06552880 -0.70795917 0.17131704 0.06552880 -0.70795917 +P 6.16557016 7.58459585 5.16740675 42 -0.16537402 0.01709463 0.20038696 -0.16537402 0.01709463 0.20038696 +P 9.46077007 4.56402810 2.77580982 43 0.01056239 -0.02739031 -0.02654037 0.01056239 -0.02739031 -0.02654037 +P 9.46113661 4.56472766 7.52983734 44 -0.00955695 0.00519407 0.00752505 -0.00955695 0.00519407 0.00752505 +P 9.46070079 10.64683588 2.77600042 45 0.02918806 0.02689065 -0.00509775 0.02918806 0.02689065 -0.00509775 +P 9.46086436 10.64678228 7.52936180 46 -0.01847048 -0.01423407 0.03454499 -0.01847048 -0.01423407 0.03454499 +O 1.00665716 1.52051698 3.51561678 47 0.02220859 -0.00568609 -0.00212211 0.02220859 -0.00568609 -0.00212211 +O 1.00655271 1.52035260 8.26993887 48 0.01817517 -0.01128135 0.03283831 0.01817517 -0.01128135 0.03283831 +O 1.00734784 7.60615780 3.51574024 49 0.04165808 0.00925140 0.00468913 0.04165808 0.00925140 0.00468913 +O 1.00665974 7.60647805 8.27040090 50 0.02223282 0.01279265 0.00782246 0.02223282 0.01279265 0.00782246 +O 8.73060890 3.32473511 3.41735132 51 -0.00389553 -0.00453677 0.00403776 -0.00389553 -0.00453677 0.00403776 +O 8.73085248 3.32471063 8.17246584 52 0.01131989 -0.00576114 0.00312206 0.01131989 -0.00576114 0.00312206 +O 8.73147794 9.41075741 3.41700049 53 -0.00231444 -0.02591563 0.00594701 -0.00231444 -0.02591563 0.00594701 +O 8.73163125 9.41001388 8.17148270 54 0.02934235 0.00297441 -0.00337020 0.02934235 0.00297441 -0.00337020 +O 8.73206364 5.80095655 3.41584321 55 0.01148620 0.02975201 -0.01871169 0.01148620 0.02975201 -0.01871169 +O 8.73265301 5.80090791 8.17329237 56 0.04664986 -0.00264591 0.02378957 0.04664986 -0.00264591 0.02378957 +O 8.73070136 11.88563491 3.41733883 57 -0.00210577 0.00873784 0.00110996 -0.00210577 0.00873784 0.00110996 +O 8.73093895 11.88569934 8.17191190 58 0.01383915 0.00332741 -0.00036878 0.01383915 0.00332741 -0.00036878 +O 9.41936838 4.56261001 1.23836326 59 -0.04065851 -0.01069600 -0.01028804 -0.04065851 -0.01069600 -0.01028804 +O 9.42037161 4.56234765 5.99234838 60 -0.01451964 -0.01092824 -0.00938497 -0.01451964 -0.01092824 -0.00938497 +O 9.42038235 10.64811486 1.23864935 61 -0.01356454 0.00643956 -0.00210321 -0.01356454 0.00643956 -0.00210321 +O 9.42057445 10.64833501 5.99277243 62 -0.00439459 0.01391380 -0.03399136 -0.00439459 0.01391380 -0.03399136 +O 0.47813860 4.56283443 3.35637368 63 -0.00034608 -0.00756374 -0.03482763 -0.00034608 -0.00756374 -0.03482763 +O 0.47826720 4.56208318 8.10986879 64 0.01553951 -0.01944494 -0.04448414 0.01553951 -0.01944494 -0.04448414 +O 0.47848369 10.64799760 3.35687367 65 -0.02053446 0.00597542 -0.02791354 -0.02053446 0.00597542 -0.02791354 +O 0.47833731 10.64811739 8.11119928 66 -0.00239425 0.01021732 -0.02570166 -0.00239425 0.01021732 -0.02570166 +O 4.20296422 4.56246767 1.14111379 67 -0.10066068 0.03209391 0.20943623 -0.10066068 0.03209391 0.20943623 +O 4.18731771 4.55702844 5.88665878 68 -0.33525376 -0.09925239 -0.60663912 -0.33525376 -0.09925239 -0.60663912 +O 4.20542393 10.64840605 1.13826616 69 -0.02012978 0.00846733 0.05210518 -0.02012978 0.00846733 0.05210518 +O 4.20481314 10.64923168 5.89370477 70 -0.03776467 0.02860665 -0.04971663 -0.03776467 0.02860665 -0.04971663 +O 1.69646723 0.28286524 1.33669985 71 0.00420665 0.00221362 -0.00138350 0.00420665 0.00221362 -0.00138350 +O 1.69614451 0.28237304 6.09091950 72 -0.00947373 -0.00612476 0.00840164 -0.00947373 -0.00612476 0.00840164 +O 1.69499676 6.36780824 1.33810453 73 -0.00840291 -0.02680763 0.01622718 -0.00840291 -0.02680763 0.01622718 +O 1.69416579 6.36672734 6.08981428 74 -0.05222203 0.00578432 -0.01339456 -0.05222203 0.00578432 -0.01339456 +O 6.91272293 2.75749270 1.04335703 75 0.03413893 -0.03333483 0.06458375 0.03413893 -0.03333483 0.06458375 +O 6.91519393 2.76276415 5.79272922 76 -0.00441293 0.05140271 -0.03798183 -0.00441293 0.05140271 -0.03798183 +O 6.91180200 8.84514711 1.04652294 77 -0.00538176 0.00797312 0.14235437 -0.00538176 0.00797312 0.14235437 +O 6.91415082 8.84800922 5.79468177 78 -0.08646484 -0.16705568 -0.04519539 -0.08646484 -0.16705568 -0.04519539 +O 3.51498524 3.32518724 3.70891743 79 -0.01313113 -0.02356981 -0.15075899 -0.01313113 -0.02356981 -0.15075899 +O 3.51391591 3.32904374 8.46734212 80 0.10410705 0.26723229 0.04383431 0.10410705 0.26723229 0.04383431 +O 3.51404693 9.41259298 3.71176017 81 -0.04193656 0.03876620 -0.04670608 -0.04193656 0.03876620 -0.04670608 +O 3.51449971 9.41211647 8.46822396 82 -0.03030700 0.02296928 0.02715902 -0.03030700 0.02296928 0.02715902 +O 3.51420027 5.79984830 3.71085257 83 -0.03567362 0.03604105 -0.10957702 -0.03567362 0.03604105 -0.10957702 +O 3.49199091 5.79708970 8.48282491 84 -0.38138554 -0.03577852 0.27565367 -0.38138554 -0.03577852 0.27565367 +O 3.51569805 11.88430872 3.71295800 85 -0.00875644 -0.00923750 -0.01426145 -0.00875644 -0.00923750 -0.01426145 +O 3.51569295 11.88464704 8.46824461 86 -0.01888612 0.00846012 0.01657105 -0.01888612 0.00846012 0.01657105 +O 9.94860134 1.52067571 1.39738153 87 0.00572035 -0.00495190 0.02314445 0.00572035 -0.00495190 0.02314445 +O 9.94871251 1.52043797 6.15178849 88 -0.00768210 -0.01193403 0.03259050 -0.00768210 -0.01193403 0.03259050 +O 9.94880041 7.60593650 1.39788438 89 -0.01364396 0.00720970 0.03035556 -0.01364396 0.00720970 0.03035556 +O 9.94888508 7.60665290 6.15302145 90 -0.02894127 0.01800568 0.05016471 -0.02894127 0.01800568 0.05016471 +O 4.73552173 1.51962644 0.98074171 91 -0.03026125 -0.01396528 0.00660162 -0.03026125 -0.01396528 0.00660162 +O 4.72956397 1.51547610 5.72580474 92 -0.01891911 -0.06978797 -0.15884396 -0.01891911 -0.06978797 -0.15884396 +O 4.73506233 7.60705419 0.98131457 93 -0.04430933 0.00639433 0.01968949 -0.04430933 0.00639433 0.01968949 +O 4.72133895 7.62514070 5.71193767 94 0.02483670 0.27916630 -0.41389049 0.02483670 0.27916630 -0.41389049 +O 5.69091287 4.56179248 3.77408110 95 0.08549400 -0.00988235 -0.03199123 0.08549400 -0.00988235 -0.03199123 +O 5.70588617 4.56320605 8.57058980 96 0.01323627 -0.02349039 0.59747738 0.01323627 -0.02349039 0.59747738 +O 5.69075991 10.64879668 3.77441976 97 0.04210587 0.01561753 -0.00541602 0.04210587 0.01561753 -0.00541602 +O 5.69174534 10.64900920 8.52896022 98 -0.01754601 0.02498527 0.04761831 -0.01754601 0.02498527 0.04761831 +O 6.22273970 1.52080360 3.61785154 99 0.04505936 0.02046340 -0.00541921 0.04505936 0.02046340 -0.00541921 +O 6.22740996 1.51515167 8.37147430 100 0.13649019 -0.10607523 0.14050844 0.13649019 -0.10607523 0.14050844 +O 6.22437231 7.60695680 3.61652172 101 0.05854448 -0.02427692 0.01877107 0.05854448 -0.02427692 0.01877107 +O 6.23562624 7.62084864 8.37022205 102 0.26232212 0.28527156 0.57162662 0.26232212 0.28527156 0.57162662 +O 6.91092946 0.28268274 1.04302016 103 -0.00311473 -0.00602274 0.05349114 -0.00311473 -0.00602274 0.05349114 +O 6.91186859 0.28314875 5.79400949 104 -0.01694930 0.07867508 -0.01987586 -0.01694930 0.07867508 -0.01987586 +O 6.91275983 6.36773997 1.04459733 105 0.01633751 0.01760467 0.08806703 0.01633751 0.01760467 0.08806703 +O 6.93494474 6.36958260 5.77957625 106 0.33501689 0.05102647 -0.25141459 0.33501689 0.05102647 -0.25141459 +O 1.69553210 2.75805434 1.33710411 107 0.00750080 0.02390939 -0.00945392 0.00750080 0.02390939 -0.00945392 +O 1.69491170 2.75974036 6.09132675 108 -0.03800384 0.00285293 0.01105859 -0.03800384 0.00285293 0.01105859 +O 1.69655524 8.84423533 1.33656046 109 0.00585313 -0.00130459 -0.00607881 0.00585313 -0.00130459 -0.00607881 +O 1.69602594 8.84508468 6.09081442 110 -0.01298690 0.01434717 0.00926515 -0.01298690 0.01434717 0.00926515 +111 +Lattice="10.426730235380049 0.0 0.0 -6.627446396243669e-08 12.168716371724631 0.0 -1.1010059501753025e-07 1.252672061434633e-10 9.508417402978122" Properties=species:S:1:pos:R:3:spacegroup_kinds:I:1 model_path=small arch=mace_mp system_name=LiFePO4_start pbc="T T T" +Li 0.00000088 0.00000121 0.00000057 0 +Li 0.00000082 0.00000120 4.75420928 1 +Li 0.00000085 6.08435941 0.00000057 2 +Li 0.00000080 6.08435940 4.75420928 3 +Li 5.21336556 3.04218004 2.37710520 4 +Li 5.21336553 9.12653822 2.37710520 5 +Li 5.21336548 9.12653823 7.13131391 6 +Li 5.21336588 0.00000047 2.37710556 7 +Li 5.21336583 0.00000046 7.13131426 8 +Li 5.21336585 6.08435866 2.37710556 9 +Li 5.21336551 3.04218005 7.13131390 10 +Li 0.00000054 3.04217931 0.00000094 11 +Li 0.00000051 3.04217931 4.75420963 12 +Li 0.00000051 9.12653749 0.00000094 13 +Li 0.00000047 9.12653749 4.75420964 14 +Fe 8.12900491 1.52109019 2.49204378 15 +Fe 8.12900485 1.52109020 7.24625248 16 +Fe 8.12900487 7.60544839 2.49204377 17 +Fe 8.12900481 7.60544838 7.24625248 18 +Fe 7.51109120 4.56326941 0.11493921 19 +Fe 7.51109115 4.56326941 4.86914790 20 +Fe 7.51109118 10.64762759 0.11493920 21 +Fe 7.51109112 10.64762759 4.86914789 22 +Fe 2.91563873 1.52109020 4.63927085 23 +Fe 2.91563867 1.52109021 9.39347954 24 +Fe 2.91563869 7.60544838 4.63927086 25 +Fe 2.91563863 7.60544838 9.39347955 26 +Fe 2.29772568 4.56326941 2.26216654 27 +Fe 2.29772561 4.56326941 7.01637523 28 +Fe 2.29772564 10.64762759 2.26216654 29 +Fe 2.29772557 10.64762760 7.01637522 30 +P 0.96428258 1.52108968 1.97822339 31 +P 0.96428252 1.52108967 6.73243209 32 +P 0.96428255 7.60544786 1.97822338 33 +P 0.96428249 7.60544786 6.73243208 34 +P 4.24908374 4.56326888 4.35532831 35 +P 4.24908369 4.56326888 9.10953701 36 +P 4.24908371 10.64762707 4.35532831 37 +P 4.24908366 10.64762707 9.10953701 38 +P 6.17764705 1.52108968 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0.16269761334972063 0.2266629365271186 0.6405822008328582 1.0000 + O O63 1.0 0.16269761521483414 0.7266629360465852 0.14058220078213549 1.0000 + O O64 1.0 0.16269761428162313 0.7266629374685002 0.6405822035535449 1.0000 diff --git a/tests/test_neb.py b/tests/test_neb.py new file mode 100644 index 00000000..dfc1c281 --- /dev/null +++ b/tests/test_neb.py @@ -0,0 +1,119 @@ +"""Test geometry optimization.""" +# ruff: noqa: N802, N803 + +from __future__ import annotations + +from pathlib import Path + +from ase.io import read, write +import pytest + +from janus_core.calculations.neb import NEB +from janus_core.calculations.single_point import SinglePoint +from janus_core.helpers.mlip_calculators import choose_calculator + +DATA_PATH = Path(__file__).parent / "data" +MODEL_PATH = Path(__file__).parent / "models" / "mace_mp_small.model" + + +@pytest.fixture +def LFPO(): + """Read optimized LiFePO4 supercell structure.""" + return read(DATA_PATH / "LiFePO4_supercell-opt.cif") + + +@pytest.fixture +def LFPO_start_b(LFPO): + """Set up initial structure for LiFePO4 NEB.""" + struct = LFPO.copy() + del struct[5] + return struct + + +@pytest.fixture +def LFPO_end_b(LFPO): + """Set up final structure for LiFePO4 NEB.""" + struct = LFPO.copy() + del struct[11] + return struct + + +def test_neb(tmp_path, LFPO_start_b, LFPO_end_b): + """Test NEB.""" + # Write initial and final structures + init_struct_path = tmp_path / "init_struct.cif" + final_struct_path = tmp_path / "final_struct.cif" + write(init_struct_path, images=LFPO_start_b) + write(final_struct_path, images=LFPO_end_b) + + neb = NEB( + init_struct_path=init_struct_path, + final_struct_path=final_struct_path, + model_path=MODEL_PATH, + n_images=5, + ) + neb.run() + + assert len(neb.images) == 7 + assert all(key in neb.results for key in ("barrier", "delta_E", "max_force")) + assert neb.results["barrier"] == pytest.approx(7817.150960456944) + assert neb.results["delta_E"] == pytest.approx(78.34034136421758) + assert neb.results["max_force"] == pytest.approx(148695.846153840771) + + +def test_neb_pymatgen(tmp_path, LFPO_start_b, LFPO_end_b): + """Test pymatgen interpolation.""" + file_prefix = tmp_path / "LFPO" + single_point_start = SinglePoint( + struct=LFPO_start_b, + arch="mace", + calc_kwargs={"model": MODEL_PATH}, + ) + single_point_end = SinglePoint( + struct=LFPO_end_b, + arch="mace_mp", + model_path=MODEL_PATH, + ) + + neb = NEB( + init_struct=single_point_start.struct, + final_struct=single_point_end.struct, + model_path=MODEL_PATH, + n_images=5, + interpolator="pymatgen", + fmax=4, + file_prefix=file_prefix, + ) + neb.run() + + assert len(neb.images) == 7 + assert all(key in neb.results for key in ("barrier", "delta_E", "max_force")) + assert neb.results["barrier"] == pytest.approx(0.7536690819713392) + assert neb.results["delta_E"] == pytest.approx(5.363118589229998e-07) + assert neb.results["max_force"] == pytest.approx(2.533305796378263) + + +def test_set_calc(tmp_path, LFPO_start_b, LFPO_end_b): + """Test setting the calculators explicitly.""" + file_prefix = tmp_path / "LFPO" + start_struct = LFPO_start_b + end_struct = LFPO_end_b + start_struct.calc = choose_calculator(arch="mace_mp", model_path=MODEL_PATH) + end_struct.calc = choose_calculator(arch="mace_mp", model_path=MODEL_PATH) + + neb = NEB( + init_struct=start_struct, + final_struct=end_struct, + n_images=5, + interpolator="ase", + fmax=4, + file_prefix=file_prefix, + ) + neb.run() + + # Same as results from test_neb + assert len(neb.images) == 7 + assert all(key in neb.results for key in ("barrier", "delta_E", "max_force")) + assert neb.results["barrier"] == pytest.approx(7817.150960456944) + assert neb.results["delta_E"] == pytest.approx(78.34034136421758) + assert neb.results["max_force"] == pytest.approx(148695.846153840771) diff --git a/tests/test_neb_cli.py b/tests/test_neb_cli.py new file mode 100644 index 00000000..fdf1ca72 --- /dev/null +++ b/tests/test_neb_cli.py @@ -0,0 +1,416 @@ +"""Test neb commandline interface.""" + +from __future__ import annotations + +from pathlib import Path + +from ase import Atoms +from ase.io import read +import pytest +from typer.testing import CliRunner +import yaml + +from janus_core.cli.janus import app +from tests.utils import assert_log_contains, clear_log_handlers, strip_ansi_codes + +DATA_PATH = Path(__file__).parent / "data" + +runner = CliRunner() + + +def test_help(): + """Test calling `janus neb --help`.""" + result = runner.invoke(app, ["neb", "--help"]) + assert result.exit_code == 0 + assert "Usage: janus neb [OPTIONS]" in strip_ansi_codes(result.stdout) + + +def test_neb(): + """Test calculating force constants and band structure.""" + results_path = Path("./LiFePO4_start-neb-results.dat").absolute() + band_path = Path("./LiFePO4_start-neb-band.extxyz").absolute() + plot_path = Path("./LiFePO4_start-neb-plot.svg").absolute() + log_path = Path("./LiFePO4_start-neb-log.yml").absolute() + summary_path = Path("./LiFePO4_start-neb-summary.yml").absolute() + + assert not results_path.exists() + assert not band_path.exists() + assert not plot_path.exists() + assert not log_path.exists() + assert not summary_path.exists() + + try: + result = runner.invoke( + app, + [ + "neb", + "--init-struct", + DATA_PATH / "LiFePO4_start.cif", + "--final-struct", + DATA_PATH / "LiFePO4_end.cif", + "--interpolator", + "pymatgen", + "--fmax", + 5, + "--n-images", + 5, + "--plot-band", + "--write-band", + ], + ) + assert result.exit_code == 0 + + assert results_path.exists() + assert log_path.exists() + assert summary_path.exists() + + # Read NEB summary file + with open(summary_path, encoding="utf8") as file: + neb_summary = yaml.safe_load(file) + + # Check contents of results file + with open(results_path, encoding="utf8") as results_file: + lines = results_file.readlines() + + assert len(lines) == 2 + assert lines[0] == "#Barrier [eV] | delta E [eV] | Max force [eV/Å] \n" + results = [float(result) for result in lines[1].split()] + assert results == pytest.approx( + [0.8984807983308647, 5.634287845168728e-07, 4.802233744475505] + ) + assert "command" in neb_summary + assert "janus neb" in neb_summary["command"] + assert "start_time" in neb_summary + assert "inputs" in neb_summary + assert "end_time" in neb_summary + + assert "emissions" in neb_summary + assert neb_summary["emissions"] > 0 + + band = read(band_path, index=":") + assert isinstance(band[0], Atoms) + assert len(band) == 7 + + finally: + results_path.unlink(missing_ok=True) + band_path.unlink(missing_ok=True) + plot_path.unlink(missing_ok=True) + log_path.unlink(missing_ok=True) + summary_path.unlink(missing_ok=True) + clear_log_handlers() + + +def test_minimize(tmp_path): + """Test minimizing structures before interpolation and optimization.""" + file_prefix = tmp_path / "LFPO" + results_path = tmp_path / "LFPO-neb-results.dat" + summary_path = tmp_path / "LFPO-neb-summary.yml" + log_path = tmp_path / "LFPO-neb-log.yml" + + result = runner.invoke( + app, + [ + "neb", + "--init-struct", + DATA_PATH / "LiFePO4_start.cif", + "--final-struct", + DATA_PATH / "LiFePO4_end.cif", + "--fmax", + 4, + "--n-images", + 5, + "--interpolator", + "pymatgen", + "--minimize", + "--minimize-kwargs", + "{'fmax': 1.0}", + "--no-tracker", + "--file-prefix", + file_prefix, + ], + ) + assert result.exit_code == 0 + + # Read NEB summary file + with open(summary_path, encoding="utf8") as file: + neb_summary = yaml.safe_load(file) + assert "emissions" not in neb_summary + + # Check contents of results file + with open(results_path, encoding="utf8") as results_file: + lines = results_file.readlines() + + assert len(lines) == 2 + assert lines[0] == "#Barrier [eV] | delta E [eV] | Max force [eV/Å] \n" + results = [float(result) for result in lines[1].split()] + assert results == pytest.approx( + [0.8296793283384434, 5.145591330801835e-07, 2.174366063099385] + ) + + assert_log_contains( + log_path, + includes=[ + "Starting geometry optimization", + "Max force: 0.77", + "Using pymatgen interpolator", + ], + ) + + +def test_bands(tmp_path): + """Test using band that has already been generated.""" + file_prefix = tmp_path / "LFPO" + log_path = tmp_path / "LFPO-neb-log.yml" + + result = runner.invoke( + app, + [ + "neb", + "--band-structs", + DATA_PATH / "LiFePO4-neb-band.xyz", + "--steps", + 2, + "--file-prefix", + file_prefix, + ], + ) + assert result.exit_code == 0 + assert_log_contains( + log_path, includes=["Skipping interpolation", "Optimization steps: 1"] + ) + + +def test_invalid_interpolator(tmp_path): + """Test passing invalid interpolator.""" + file_prefix = tmp_path / "LFPO" + + result = runner.invoke( + app, + [ + "neb", + "--init-struct", + DATA_PATH / "LiFePO4_start.cif", + "--final-struct", + DATA_PATH / "LiFePO4_end.cif", + "--interpolator", + "test", + "--no-tracker", + "--file-prefix", + file_prefix, + ], + ) + assert result.exit_code == 2 + assert "'test' is not one of 'ase', 'pymatgen'." in result.stdout + + +def test_interpolate_and_band(tmp_path): + """Test passing initial/final structures and band.""" + file_prefix = tmp_path / "LFPO" + + result = runner.invoke( + app, + [ + "neb", + "--init-struct", + DATA_PATH / "LiFePO4_start.cif", + "--final-struct", + DATA_PATH / "LiFePO4_end.cif", + "--band-structs", + DATA_PATH / "LiFePO4-neb-band.xyz", + "--no-tracker", + "--file-prefix", + file_prefix, + ], + ) + assert result.exit_code == 1 + assert isinstance(result.exception, ValueError) + + +def test_invalid_n_images(tmp_path): + """Test invalid number of images.""" + file_prefix = tmp_path / "LFPO" + + result = runner.invoke( + app, + [ + "neb", + "--init-struct", + DATA_PATH / "LiFePO4_start.cif", + "--final-struct", + DATA_PATH / "LiFePO4_end.cif", + "--n-images", + 0, + "--no-tracker", + "--file-prefix", + file_prefix, + ], + ) + assert result.exit_code == 1 + assert isinstance(result.exception, ValueError) + + +def test_neb_class(tmp_path): + """Test passing neb_class and invalid neb_kwargs.""" + file_prefix = tmp_path / "LFPO" + log_path = tmp_path / "LFPO-neb-log.yml" + + result = runner.invoke( + app, + [ + "neb", + "--init-struct", + DATA_PATH / "LiFePO4_start.cif", + "--final-struct", + DATA_PATH / "LiFePO4_end.cif", + "--steps", + 1, + "--n-images", + 5, + "--interpolator", + "pymatgen", + "--neb-class", + "DyNEB", + "--neb-kwargs", + "{'dynamic_relaxation': False, 'scale_fmax': 1.0}", # Invalid combination + "--no-tracker", + "--file-prefix", + file_prefix, + ], + ) + assert result.exit_code == 1 + assert isinstance(result.exception, ValueError) + assert_log_contains(log_path, includes="Using NEB class: DyNEB") + + +def test_interpolator(tmp_path): + """Test passing interpolator_kwargs.""" + file_prefix = tmp_path / "LFPO" + results_path = tmp_path / "LFPO-neb-results.dat" + + result = runner.invoke( + app, + [ + "neb", + "--init-struct", + DATA_PATH / "LiFePO4_start.cif", + "--final-struct", + DATA_PATH / "LiFePO4_end.cif", + "--steps", + 1, + "--n-images", + 5, + "--interpolator", + "pymatgen", + "--interpolator-kwargs", + "{'autosort_tol': 0.0}", + "--no-tracker", + "--file-prefix", + file_prefix, + ], + ) + assert result.exit_code == 0 + + # Check contents of results file + with open(results_path, encoding="utf8") as results_file: + lines = results_file.readlines() + results = [float(result) for result in lines[1].split()] + assert results == pytest.approx( + [336131.8396612201, -3.792642177184348, 59797105.48085273] + ) + + +def test_optimzer(tmp_path): + """Test passing optimizer and optimizer_kwargs.""" + file_prefix = tmp_path / "LFPO" + results_path = tmp_path / "LFPO-neb-results.dat" + log_path = tmp_path / "LFPO-neb-log.yml" + + result = runner.invoke( + app, + [ + "neb", + "--init-struct", + DATA_PATH / "LiFePO4_start.cif", + "--final-struct", + DATA_PATH / "LiFePO4_end.cif", + "--steps", + 0, + "--n-images", + 5, + "--interpolator", + "pymatgen", + "--optimizer", + "FIRE", + "--no-tracker", + "--file-prefix", + file_prefix, + ], + ) + assert result.exit_code == 0 + assert_log_contains(log_path, includes="Using optimizer: FIRE") + + # Check contents of results file + with open(results_path, encoding="utf8") as results_file: + lines = results_file.readlines() + results = [float(result) for result in lines[1].split()] + assert results == pytest.approx( + [1.59760263850103, 3.3379069463990163e-07, 6.3809101701189075] + ) + + +def test_invalid_neb(tmp_path): + """Test passing invalid neb_class.""" + file_prefix = tmp_path / "LFPO" + + result = runner.invoke( + app, + [ + "neb", + "--init-struct", + DATA_PATH / "LiFePO4_start.cif", + "--final-struct", + DATA_PATH / "LiFePO4_end.cif", + "--steps", + 1, + "--n-images", + 5, + "--interpolator", + "pymatgen", + "--neb-class", + "neb_class", + "--no-tracker", + "--file-prefix", + file_prefix, + ], + ) + assert result.exit_code == 1 + assert isinstance(result.exception, AttributeError) + + +def test_invalid_opt(tmp_path): + """Test passing invalid optimizer.""" + file_prefix = tmp_path / "LFPO" + + result = runner.invoke( + app, + [ + "neb", + "--init-struct", + DATA_PATH / "LiFePO4_start.cif", + "--final-struct", + DATA_PATH / "LiFePO4_end.cif", + "--steps", + 1, + "--n-images", + 5, + "--interpolator", + "pymatgen", + "--optimizer", + "optimizer", + "--no-tracker", + "--file-prefix", + file_prefix, + ], + ) + assert result.exit_code == 1 + assert isinstance(result.exception, AttributeError)