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{
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{
"id": "mp-1229306",
"created_at": "2022-09-04T14:40:42.965089Z",
"structure_string": "Ba2 La2 Sm2 Cu2 O10\n1.0\n0.000000 0.000000 5.901180\n6.793077 -0.029535 0.000000\n-0.029535 6.793077 0.000000\nBa La Sm Cu O\n2 2 2 2 10\ndirect\n0.000000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.500000 0.325107 0.174893 La\n0.500000 0.674893 0.825107 La\n0.500000 0.173891 0.673891 Sm\n0.500000 0.826109 0.326109 Sm\n0.000000 0.000000 0.500000 Cu\n0.000000 0.500000 0.000000 Cu\n0.500000 0.500000 0.500000 O\n0.500000 0.000000 0.000000 O\n0.240417 0.356904 0.856904 O\n0.240417 0.643096 0.143096 O\n0.244459 0.136181 0.363819 O\n0.244459 0.863819 0.636181 O\n0.759583 0.643096 0.143096 O\n0.759583 0.356904 0.856904 O\n0.755541 0.863819 0.636181 O\n0.755541 0.136181 0.363819 O\n",
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"formula_full": "Ba2 La2 Sm2 Cu2 O10",
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},
{
"id": "mp-1211566",
"created_at": "2022-09-04T14:40:42.971629Z",
"structure_string": "K2 H2 C2 N8 O10\n1.0\n3.072064 7.017914 0.000000\n-3.072064 7.017914 0.000000\n0.000000 6.833958 7.076085\nK H C N O\n2 2 2 8 10\ndirect\n0.266476 0.365888 0.773748 K\n0.365888 0.266476 0.273748 K\n0.603335 0.877770 0.626028 H\n0.877770 0.603335 0.126028 H\n0.318788 0.751385 0.835915 C\n0.751385 0.318788 0.335915 C\n0.551552 0.745577 0.678655 N\n0.745577 0.551552 0.178655 N\n0.751603 0.540020 0.621728 N\n0.540020 0.751603 0.121728 N\n0.981344 0.189407 0.350492 N\n0.189407 0.981344 0.850492 N\n0.972459 0.027534 0.999958 N\n0.027534 0.972459 0.499958 N\n0.864663 0.895836 0.639860 O\n0.895836 0.864663 0.139860 O\n0.263363 0.576547 0.928231 O\n0.576547 0.263363 0.428231 O\n0.712314 0.375110 0.665385 O\n0.375110 0.712314 0.165385 O\n0.847275 0.253491 0.994110 O\n0.253491 0.847275 0.494110 O\n0.961226 0.540619 0.524190 O\n0.540619 0.961226 0.024190 O\n",
"nsites": 24,
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"elements": [
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"C",
"N",
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],
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"density": 2.047861603338742,
"density_atomic": 0.07865926860859827,
"volume": 305.1134395797897,
"volume_molar": 7.655983670488538,
"formula_full": "K2 H2 C2 N8 O10",
"formula_reduced": "KHCN4O5",
"formula_anonymous": "ABCD4E5",
"energy": -161.83905654,
"energy_per_atom": -6.7432940225,
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"spacegroup": 9
},
{
"id": "mp-1215381",
"created_at": "2022-09-04T14:40:42.975421Z",
"structure_string": "Zr18 Co6 O4\n1.0\n1.657365 5.558811 0.000000\n-1.657365 5.558811 0.000000\n0.000000 0.053848 26.742038\nZr Co O\n18 6 4\ndirect\n0.063975 0.063975 0.083231 Zr\n0.068471 0.068471 0.418434 Zr\n0.068492 0.068492 0.751759 Zr\n0.931508 0.931508 0.248241 Zr\n0.931529 0.931529 0.581566 Zr\n0.936025 0.936025 0.916769 Zr\n0.635613 0.635613 0.313549 Zr\n0.635494 0.635494 0.646883 Zr\n0.636159 0.636159 0.979648 Zr\n0.363841 0.363841 0.020352 Zr\n0.364506 0.364506 0.353117 Zr\n0.364387 0.364387 0.686451 Zr\n0.636372 0.636372 0.186497 Zr\n0.635867 0.635867 0.519860 Zr\n0.635372 0.635372 0.853639 Zr\n0.364628 0.364628 0.146361 Zr\n0.364133 0.364133 0.480140 Zr\n0.363628 0.363628 0.813503 Zr\n0.752437 0.752437 0.083580 Co\n0.757358 0.757358 0.415347 Co\n0.757338 0.757338 0.748857 Co\n0.242662 0.242662 0.251143 Co\n0.242642 0.242642 0.584653 Co\n0.247563 0.247563 0.916420 Co\n0.001473 0.001473 0.165937 O\n0.000000 0.000000 0.500000 O\n0.998527 0.998527 0.834063 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
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"Co",
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],
"chemical_system": "Co-O-Zr",
"density": 6.94086309713409,
"density_atomic": 0.05682421732124684,
"volume": 492.7476579520026,
"volume_molar": 10.59784198338319,
"formula_full": "Zr18 Co6 O4",
"formula_reduced": "Zr9Co3O2",
"formula_anonymous": "A2B3C9",
"energy": -237.88347431,
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"updated_at": "2021-11-28T01:35:04.882000Z",
"spacegroup": 12
},
{
"id": "mp-753095",
"created_at": "2022-09-04T14:40:42.989540Z",
"structure_string": "Li2 Mn2 Si2 O8\n1.0\n-2.722897 2.888335 4.346661\n2.722897 -2.888335 4.346661\n2.722897 2.888335 -4.346661\nLi Mn Si O\n2 2 2 8\ndirect\n0.632123 0.882123 0.750000 Li\n0.367877 0.117877 0.250000 Li\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.500000 Si\n0.000000 0.500000 0.000000 Si\n0.205517 0.246969 0.958547 O\n0.787646 0.301321 0.013675 O\n0.212354 0.226028 0.513675 O\n0.787646 0.773972 0.486325 O\n0.794483 0.753031 0.041453 O\n0.211578 0.753031 0.458547 O\n0.788422 0.246969 0.541453 O\n0.212354 0.698679 0.986325 O\n",
"nsites": 14,
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"elements": [
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"O"
],
"chemical_system": "Li-Mn-O-Si",
"density": 3.7393705898719407,
"density_atomic": 0.10238433114618274,
"volume": 136.73967337844908,
"volume_molar": 5.88189686115318,
"formula_full": "Li2 Mn2 Si2 O8",
"formula_reduced": "LiMnSiO4",
"formula_anonymous": "ABCD4",
"energy": -108.51826197,
"energy_per_atom": -7.751304426428571,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:11.643000Z",
"spacegroup": 74
},
{
"id": "mp-1180168",
"created_at": "2022-09-04T14:40:43.032440Z",
"structure_string": "Na4 Br4 O8\n1.0\n10.902580 0.000000 0.000000\n0.000000 4.331879 0.000000\n0.000000 2.880515 6.449961\nNa Br O\n4 4 8\ndirect\n0.664965 0.045659 0.945565 Na\n0.164965 0.954341 0.554435 Na\n0.335035 0.954341 0.054435 Na\n0.835035 0.045659 0.445565 Na\n0.438095 0.656999 0.714290 Br\n0.938095 0.343001 0.785710 Br\n0.561905 0.343001 0.285710 Br\n0.061905 0.656999 0.214290 Br\n0.798175 0.373469 0.652186 O\n0.298175 0.626531 0.847814 O\n0.201825 0.626531 0.347814 O\n0.701825 0.373469 0.152186 O\n0.974878 0.762764 0.739594 O\n0.474878 0.237236 0.760406 O\n0.025122 0.237236 0.260406 O\n0.525122 0.762764 0.239594 O\n",
"nsites": 16,
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"elements": [
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"Br",
"O"
],
"chemical_system": "Br-Na-O",
"density": 2.941266845535804,
"density_atomic": 0.052523939775784595,
"volume": 304.62299797580243,
"volume_molar": 11.465516078396734,
"formula_full": "Na4 Br4 O8",
"formula_reduced": "NaBrO2",
"formula_anonymous": "ABC2",
"energy": -65.79350792,
"energy_per_atom": -4.112094245,
"energy_above_hull": null,
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},
{
"id": "mp-554315",
"created_at": "2022-09-04T14:40:42.980475Z",
"structure_string": "Ca4 Be4 B8 O20\n1.0\n3.793860 0.000000 0.000000\n0.000000 5.222663 0.000000\n0.000000 2.921972 17.112451\nCa Be B O\n4 4 8 20\ndirect\n0.882092 0.725822 0.574335 Ca\n0.117908 0.274178 0.425665 Ca\n0.382092 0.274178 0.925665 Ca\n0.617908 0.725822 0.074335 Ca\n0.765445 0.605582 0.788861 Be\n0.265445 0.394418 0.711139 Be\n0.734555 0.605582 0.288861 Be\n0.234555 0.394418 0.211139 Be\n0.748308 0.096592 0.787114 B\n0.027400 0.795426 0.904528 B\n0.248308 0.903408 0.712886 B\n0.251692 0.903408 0.212886 B\n0.972600 0.204574 0.095472 B\n0.527400 0.204574 0.595472 B\n0.472600 0.795426 0.404528 B\n0.751692 0.096592 0.287114 B\n0.404345 0.958992 0.632909 O\n0.426229 0.425076 0.623657 O\n0.021722 0.127758 0.724209 O\n0.740907 0.209360 0.532323 O\n0.095655 0.958992 0.132909 O\n0.259093 0.790640 0.467677 O\n0.052874 0.659570 0.717771 O\n0.759093 0.209360 0.032323 O\n0.521722 0.872242 0.775791 O\n0.947126 0.340430 0.282229 O\n0.073771 0.425076 0.123657 O\n0.573771 0.574924 0.376343 O\n0.240907 0.790640 0.967677 O\n0.978278 0.872242 0.275791 O\n0.904345 0.041008 0.867091 O\n0.447126 0.659570 0.217771 O\n0.595655 0.041008 0.367091 O\n0.478278 0.127758 0.224209 O\n0.552874 0.340430 0.782229 O\n0.926229 0.574924 0.876343 O\n",
"nsites": 36,
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"elements": [
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"B",
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],
"chemical_system": "B-Be-Ca-O",
"density": 2.952318989651343,
"density_atomic": 0.10617370663733654,
"volume": 339.06699822553253,
"volume_molar": 5.671969973291186,
"formula_full": "Ca4 Be4 B8 O20",
"formula_reduced": "CaBeB2O5",
"formula_anonymous": "ABC2D5",
"energy": -287.6437522,
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"updated_at": "2021-11-28T01:35:05.070000Z",
"spacegroup": 14
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{
"id": "mp-1206899",
"created_at": "2022-09-04T14:40:43.001762Z",
"structure_string": "Ho3 Fe4 Ge4\n1.0\n-2.096271 3.358506 6.764889\n2.096271 -3.358506 6.764889\n2.096271 3.358506 -6.764889\nHo Fe Ge\n3 4 4\ndirect\n0.371354 0.871354 0.500000 Ho\n0.628646 0.128646 0.500000 Ho\n0.000000 0.000000 0.000000 Ho\n0.644197 0.325024 0.319173 Fe\n0.355803 0.674976 0.680827 Fe\n0.005850 0.325024 0.680827 Fe\n0.994150 0.674976 0.319173 Fe\n0.220609 0.220609 0.000000 Ge\n0.779391 0.779391 0.000000 Ge\n0.695836 0.500000 0.195836 Ge\n0.304164 0.500000 0.804164 Ge\n",
"nsites": 11,
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],
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"density": 8.792456467629467,
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"volume": 190.50844015387298,
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"formula_full": "Ho3 Fe4 Ge4",
"formula_reduced": "Ho3(FeGe)4",
"formula_anonymous": "A3B4C4",
"energy": -71.48486053,
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"updated_at": "2021-11-28T01:35:07.059000Z",
"spacegroup": 71
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{
"id": "mp-23434",
"created_at": "2022-09-04T14:40:43.004848Z",
"structure_string": "Al4 Cu2 Cl16\n1.0\n7.638459 0.000000 0.000000\n0.000000 6.951710 0.000000\n0.000000 1.308064 12.597063\nAl Cu Cl\n4 2 16\ndirect\n0.739075 0.810694 0.179748 Al\n0.760925 0.810694 0.679748 Al\n0.260925 0.189306 0.820252 Al\n0.239075 0.189306 0.320252 Al\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.740538 0.102753 0.589515 Cl\n0.240538 0.897247 0.910485 Cl\n0.984814 0.710298 0.107406 Cl\n0.484814 0.289702 0.392594 Cl\n0.015186 0.289702 0.892594 Cl\n0.515186 0.710298 0.607406 Cl\n0.270844 0.165668 0.155604 Cl\n0.770844 0.834332 0.344396 Cl\n0.729156 0.834332 0.844396 Cl\n0.229156 0.165668 0.655604 Cl\n0.522192 0.649752 0.137667 Cl\n0.022192 0.350248 0.362333 Cl\n0.477808 0.350248 0.862333 Cl\n0.977808 0.649752 0.637667 Cl\n0.759462 0.102753 0.089515 Cl\n0.259462 0.897247 0.410485 Cl\n",
"nsites": 22,
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"elements": [
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"volume": 668.9084771343338,
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"formula_full": "Al4 Cu2 Cl16",
"formula_reduced": "Al2CuCl8",
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"energy": -89.88058192999999,
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"spacegroup": 14
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{
"id": "mp-753631",
"created_at": "2022-09-04T14:40:43.011190Z",
"structure_string": "Li4 Al4 V4 O16\n1.0\n0.000006 -3.408998 4.668514\n2.959769 -5.004729 -0.075621\n5.921529 6.601614 4.820612\nLi Al V O\n4 4 4 16\ndirect\n0.940222 0.119544 0.190234 Li\n0.440302 0.119395 0.690170 Li\n0.060769 0.878454 0.810802 Li\n0.560760 0.878496 0.310872 Li\n0.999990 0.500621 0.999720 Al\n0.500135 0.500362 0.499780 Al\n0.999515 0.500359 0.499784 Al\n0.499380 0.500620 0.999714 Al\n0.751133 0.497729 0.749593 V\n0.499499 0.000964 0.001204 V\n0.251028 0.497953 0.249613 V\n0.999713 0.000612 0.500977 V\n0.351603 0.296806 0.383467 O\n0.851645 0.296708 0.883598 O\n0.865999 0.267993 0.398673 O\n0.365886 0.268227 0.898726 O\n0.133500 0.733001 0.601616 O\n0.633417 0.733177 0.101652 O\n0.648784 0.702439 0.615834 O\n0.148627 0.702734 0.115903 O\n0.097106 0.265625 0.617115 O\n0.596984 0.265885 0.117138 O\n0.637273 0.265659 0.617135 O\n0.137136 0.265853 0.117124 O\n0.360211 0.735205 0.382408 O\n0.860135 0.735187 0.882367 O\n0.904609 0.735185 0.382402 O\n0.404639 0.735208 0.882377 O\n",
"nsites": 28,
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"elements": [
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"formula_full": "Li4 Al4 V4 O16",
"formula_reduced": "LiAlVO4",
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"spacegroup": 74
},
{
"id": "mp-1046037",
"created_at": "2022-09-04T14:40:43.016955Z",
"structure_string": "Zn2 Cr9 O13\n1.0\n3.078744 0.000000 0.000000\n-0.504384 5.212773 0.000000\n-0.853537 -2.385497 16.746077\nZn Cr O\n2 9 13\ndirect\n0.520959 0.544746 0.774317 Zn\n0.479041 0.455254 0.225683 Zn\n0.500000 0.000000 0.500000 Cr\n0.390326 0.719831 0.958210 Cr\n0.609674 0.280169 0.041790 Cr\n0.235614 0.494496 0.584030 Cr\n0.764386 0.505504 0.415970 Cr\n0.005164 0.130935 0.878028 Cr\n0.994836 0.869065 0.121972 Cr\n0.003312 0.004560 0.670342 Cr\n0.996688 0.995440 0.329658 Cr\n0.000000 0.000000 0.000000 O\n0.986417 0.292109 0.777025 O\n0.013583 0.707891 0.222975 O\n0.567777 0.362044 0.925054 O\n0.432223 0.637956 0.074946 O\n0.453900 0.870833 0.853966 O\n0.546100 0.129167 0.146034 O\n0.461679 0.749599 0.683121 O\n0.538321 0.250401 0.316879 O\n0.526685 0.186401 0.614794 O\n0.473315 0.813599 0.385206 O\n0.962838 0.761363 0.522239 O\n0.037162 0.238637 0.477761 O\n",
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"elements": [
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],
"chemical_system": "Cr-O-Zn",
"density": 4.984781286646221,
"density_atomic": 0.08930088569080943,
"volume": 268.75433333434455,
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"updated_at": "2021-11-28T01:35:10.396000Z",
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},
{
"id": "mp-761211",
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"structure_string": "Li6 Fe8 B8 O24\n1.0\n5.246863 0.000000 0.000000\n-2.614042 -4.557509 0.000000\n-0.492312 0.274501 -20.271782\nLi Fe B O\n6 8 8 24\ndirect\n0.324899 0.343430 0.918871 Li\n0.347163 0.326082 0.169621 Li\n0.329728 0.352051 0.418785 Li\n0.658396 0.649502 0.790267 Li\n0.658948 0.661608 0.546440 Li\n0.656859 0.668495 0.047695 Li\n0.323462 0.998472 0.808981 Fe\n0.324921 0.987973 0.308403 Fe\n0.992334 0.673744 0.935121 Fe\n0.996167 0.683717 0.434559 Fe\n0.010628 0.323792 0.560841 Fe\n0.993786 0.324322 0.059536 Fe\n0.670220 0.007538 0.682375 Fe\n0.678989 0.991354 0.186834 Fe\n0.662393 0.000943 0.936404 B\n0.666976 0.007828 0.436201 B\n0.995376 0.333166 0.810185 B\n0.992876 0.328334 0.312727 B\n0.000644 0.666813 0.685882 B\n0.999918 0.658273 0.185955 B\n0.332904 0.995289 0.560949 B\n0.328604 0.996867 0.061568 B\n0.746435 0.073034 0.787378 O\n0.724820 0.097224 0.291017 O\n0.930389 0.254506 0.950823 O\n0.415292 0.019122 0.916633 O\n0.928837 0.262721 0.452540 O\n0.421667 0.026534 0.413477 O\n0.968496 0.577385 0.825495 O\n0.355993 0.265240 0.557673 O\n0.018181 0.597616 0.328967 O\n0.342641 0.266711 0.067614 O\n0.264430 0.346491 0.818493 O\n0.233819 0.292456 0.320494 O\n0.754616 0.695221 0.690184 O\n0.734655 0.647488 0.181473 O\n0.641379 0.727746 0.942820 O\n0.976845 0.402377 0.666480 O\n0.644847 0.736062 0.444588 O\n0.027524 0.416607 0.169092 O\n0.580588 0.969193 0.581605 O\n0.579471 0.978641 0.077238 O\n0.073343 0.740920 0.542804 O\n0.068066 0.746532 0.041965 O\n0.274579 0.901454 0.703954 O\n0.253945 0.923739 0.207471 O\n",
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],
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"density": 3.284686986852006,
"density_atomic": 0.0948939762753477,
"volume": 484.7515280266556,
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"formula_full": "Li6 Fe8 B8 O24",
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{
"id": "mp-769629",
"created_at": "2022-09-04T14:40:42.692172Z",
"structure_string": "Mn2 V3 P6 W1 O24\n1.0\n7.563140 -4.361609 0.000000\n7.563140 4.361609 0.000000\n5.047831 0.000000 7.123490\nMn V P W O\n2 3 6 1 24\ndirect\n0.004781 0.004781 0.004781 Mn\n0.500182 0.500182 0.500182 Mn\n0.356680 0.356680 0.356680 V\n0.144340 0.144340 0.144340 V\n0.643312 0.643312 0.643312 V\n0.043552 0.453840 0.747359 P\n0.453840 0.747359 0.043552 P\n0.747359 0.043552 0.453840 P\n0.254471 0.957049 0.538084 P\n0.538084 0.254471 0.957049 P\n0.957049 0.538084 0.254471 P\n0.856411 0.856411 0.856411 W\n0.496830 0.689815 0.885877 O\n0.689815 0.885877 0.496830 O\n0.885877 0.496830 0.689815 O\n0.059326 0.264776 0.912180 O\n0.002534 0.614316 0.812270 O\n0.235655 0.444972 0.588302 O\n0.264776 0.912180 0.059326 O\n0.444972 0.588302 0.235655 O\n0.190510 0.992907 0.386395 O\n0.588302 0.235655 0.444972 O\n0.085847 0.935500 0.736452 O\n0.386395 0.190510 0.992907 O\n0.614316 0.812270 0.002534 O\n0.912180 0.059326 0.264776 O\n0.411060 0.762691 0.562544 O\n0.812270 0.002534 0.614316 O\n0.562544 0.411060 0.762691 O\n0.736452 0.085847 0.935500 O\n0.762691 0.562544 0.411060 O\n0.992907 0.386395 0.190510 O\n0.935500 0.736452 0.085847 O\n0.115278 0.510972 0.302939 O\n0.302939 0.115278 0.510972 O\n0.510972 0.302939 0.115278 O\n",
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"elements": [
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],
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"formula_full": "Mn2 V3 P6 W1 O24",
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}
]
}