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{
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{
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"spacegroup": 25
},
{
"id": "mp-1341170",
"created_at": "2022-09-04T14:48:12.337002Z",
"structure_string": "Ca4 Sb2 W2 O12\n1.0\n8.111246 0.000000 0.000000\n0.000000 5.708633 0.000000\n0.000000 0.149816 5.900514\nCa Sb W O\n4 2 2 12\ndirect\n0.750000 0.485851 0.559356 Ca\n0.250000 0.514149 0.440644 Ca\n0.750000 0.998728 0.050747 Ca\n0.250000 0.001272 0.949253 Ca\n0.500000 0.000000 0.500000 Sb\n0.000000 0.000000 0.500000 Sb\n0.500000 0.500000 0.000000 W\n0.000000 0.500000 0.000000 W\n0.443971 0.656064 0.711289 O\n0.058413 0.794493 0.174273 O\n0.943971 0.343936 0.288711 O\n0.558413 0.205507 0.825727 O\n0.441587 0.794493 0.174273 O\n0.941587 0.205507 0.825727 O\n0.250000 0.125021 0.556957 O\n0.056029 0.656064 0.711289 O\n0.750000 0.603988 0.954642 O\n0.556029 0.343936 0.288711 O\n0.750000 0.874979 0.443043 O\n0.250000 0.396012 0.045358 O\n",
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"formula_full": "Ca4 Sb2 W2 O12",
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},
{
"id": "mp-1225558",
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"structure_string": "Er1 Co3 Ni2\n1.0\n2.406444 -4.168083 0.000000\n2.406444 4.168083 0.000000\n0.000000 0.000000 4.027290\nEr Co Ni\n1 3 2\ndirect\n0.000000 0.000000 0.000000 Er\n0.500000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.500000 Co\n0.666667 0.333333 0.000000 Ni\n0.333333 0.666667 0.000000 Ni\n",
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{
"id": "mp-1222762",
"created_at": "2022-09-04T14:48:14.491325Z",
"structure_string": "La1 Pr1 Al4\n1.0\n0.000000 4.059766 4.059766\n4.059766 0.000000 4.059766\n4.059766 4.059766 0.000000\nLa Pr Al\n1 1 4\ndirect\n0.250000 0.250000 0.250000 La\n0.000000 0.000000 0.000000 Pr\n0.624874 0.624874 0.125378 Al\n0.624874 0.125378 0.624874 Al\n0.125378 0.624874 0.624874 Al\n0.624874 0.624874 0.624874 Al\n",
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"formula_full": "La1 Pr1 Al4",
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"energy": -27.66000935,
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{
"id": "mp-779890",
"created_at": "2022-09-04T14:48:12.064342Z",
"structure_string": "Li6 Mn3 Fe3 B6 O18\n1.0\n3.162485 0.000000 0.000000\n0.000000 8.262326 0.000000\n0.000000 0.044769 14.299157\nLi Mn Fe B O\n6 3 3 6 18\ndirect\n0.500000 0.707449 0.990891 Li\n0.500000 0.659685 0.358226 Li\n0.500000 0.634458 0.649914 Li\n0.500000 0.207596 0.490909 Li\n0.500000 0.157471 0.856721 Li\n0.500000 0.132820 0.151135 Li\n0.000000 0.808138 0.180144 Mn\n0.000000 0.365506 0.005853 Mn\n0.000000 0.307382 0.680316 Mn\n0.000000 0.864116 0.504242 Fe\n0.000000 0.824215 0.816288 Fe\n0.000000 0.324107 0.317037 Fe\n0.500000 0.997326 0.665972 B\n0.000000 0.000652 0.998676 B\n0.500000 0.001010 0.334485 B\n0.500000 0.497904 0.168033 B\n0.000000 0.502242 0.499845 B\n0.500000 0.502195 0.833309 B\n0.500000 0.988991 0.431420 O\n0.500000 0.980650 0.762917 O\n0.500000 0.861800 0.608599 O\n0.500000 0.861993 0.280265 O\n0.000000 0.846865 0.958162 O\n0.500000 0.650990 0.126430 O\n0.500000 0.653102 0.789845 O\n0.000000 0.640885 0.444133 O\n0.000000 0.516578 0.596538 O\n0.500000 0.491443 0.930104 O\n0.500000 0.482100 0.264931 O\n0.500000 0.360650 0.111805 O\n0.500000 0.361938 0.779990 O\n0.000000 0.349448 0.458228 O\n0.500000 0.151714 0.625701 O\n0.500000 0.152638 0.291684 O\n0.000000 0.137145 0.941620 O\n0.000000 0.016797 0.095629 O\n",
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],
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"formula_full": "Li6 Mn3 Fe3 B6 O18",
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{
"id": "mp-766179",
"created_at": "2022-09-04T14:48:12.158301Z",
"structure_string": "Li4 Si12 Bi4 O32\n1.0\n6.464920 4.273727 0.000000\n-6.464920 4.273727 0.000000\n0.000000 2.613248 12.691369\nLi Si Bi O\n4 12 4 32\ndirect\n0.586946 0.863050 0.823445 Li\n0.863050 0.586946 0.323445 Li\n0.198007 0.065239 0.623395 Li\n0.065239 0.198007 0.123395 Li\n0.372905 0.109896 0.838017 Si\n0.935627 0.824168 0.877000 Si\n0.276113 0.448490 0.896061 Si\n0.109896 0.372905 0.338017 Si\n0.552442 0.723507 0.598490 Si\n0.824168 0.935627 0.377000 Si\n0.448490 0.276113 0.396061 Si\n0.127021 0.411869 0.671362 Si\n0.884194 0.648068 0.664891 Si\n0.723507 0.552442 0.098490 Si\n0.648068 0.884194 0.164891 Si\n0.411869 0.127021 0.171362 Si\n0.643322 0.182762 0.584022 Bi\n0.806842 0.210635 0.933809 Bi\n0.182762 0.643322 0.084022 Bi\n0.210635 0.806842 0.433809 Bi\n0.165896 0.922040 0.870388 O\n0.421840 0.650089 0.913872 O\n0.569341 0.884499 0.671895 O\n0.423810 0.166322 0.708793 O\n0.527450 0.051603 0.889652 O\n0.362015 0.288249 0.890527 O\n0.841916 0.976843 0.872391 O\n0.650089 0.421840 0.413872 O\n0.922040 0.165896 0.370388 O\n0.166322 0.423810 0.208793 O\n0.884499 0.569341 0.171895 O\n0.066763 0.211508 0.636774 O\n0.670771 0.594931 0.632857 O\n0.051603 0.527449 0.389652 O\n0.651202 0.850552 0.479988 O\n0.388919 0.101598 0.499923 O\n0.927724 0.455865 0.667649 O\n0.976843 0.841916 0.372391 O\n0.288249 0.362015 0.390527 O\n0.878545 0.706390 0.780462 O\n0.156544 0.433033 0.795242 O\n0.325024 0.587463 0.596585 O\n0.056079 0.814073 0.582511 O\n0.211508 0.066763 0.136774 O\n0.594931 0.670771 0.132857 O\n0.101598 0.388919 0.999923 O\n0.850552 0.651202 0.979988 O\n0.455865 0.927724 0.167649 O\n0.433033 0.156544 0.295242 O\n0.706390 0.878545 0.280462 O\n0.814073 0.056079 0.082511 O\n0.587463 0.325024 0.096585 O\n",
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"formula_full": "Li4 Si12 Bi4 O32",
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{
"id": "mp-1207706",
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"structure_string": "Tm4 Mn4 B16\n1.0\n3.370989 0.000000 0.000000\n0.000000 5.875960 0.000000\n0.000000 0.000000 11.356289\nTm Mn B\n4 4 16\ndirect\n0.500000 0.374053 0.150131 Tm\n0.500000 0.625946 0.849869 Tm\n0.500000 0.125947 0.650131 Tm\n0.500000 0.874054 0.349869 Tm\n0.500000 0.371467 0.415587 Mn\n0.500000 0.628533 0.584413 Mn\n0.500000 0.128533 0.915587 Mn\n0.500000 0.871467 0.084413 Mn\n0.000000 0.112821 0.046685 B\n0.000000 0.887179 0.953315 B\n0.000000 0.387179 0.546685 B\n0.000000 0.612821 0.453315 B\n0.000000 0.136904 0.467805 B\n0.000000 0.863096 0.532196 B\n0.000000 0.363096 0.967804 B\n0.000000 0.636904 0.032195 B\n0.000000 0.024768 0.191685 B\n0.000000 0.975232 0.808315 B\n0.000000 0.475232 0.691685 B\n0.000000 0.524768 0.308315 B\n0.000000 0.217583 0.315358 B\n0.000000 0.782417 0.684642 B\n0.000000 0.282417 0.815358 B\n0.000000 0.717583 0.184642 B\n",
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{
"id": "mp-1177693",
"created_at": "2022-09-04T14:48:12.075281Z",
"structure_string": "Li12 Cr4 P4 C4 O28\n1.0\n6.460069 0.000000 0.000000\n-0.011577 8.676076 0.000000\n-0.014704 -0.830184 9.998542\nLi Cr P C O\n12 4 4 4 28\ndirect\n0.740034 0.899224 0.381818 Li\n0.743983 0.899980 0.885048 Li\n0.529761 0.714303 0.123973 Li\n0.969889 0.726473 0.628522 Li\n0.530663 0.727093 0.628706 Li\n0.747565 0.344813 0.105962 Li\n0.484543 0.272836 0.359626 Li\n0.016750 0.275421 0.361285 Li\n0.484807 0.276721 0.883639 Li\n0.013583 0.274131 0.884648 Li\n0.250583 0.116842 0.107974 Li\n0.251377 0.105920 0.616922 Li\n0.003725 0.738640 0.131160 Cr\n0.250902 0.661704 0.401920 Cr\n0.255177 0.660404 0.882975 Cr\n0.750140 0.331229 0.604480 Cr\n0.749225 0.585460 0.361093 P\n0.750346 0.583750 0.858316 P\n0.247086 0.409475 0.139601 P\n0.250733 0.409184 0.640224 P\n0.243486 0.967931 0.349691 C\n0.248509 0.968704 0.854238 C\n0.751044 0.037885 0.148674 C\n0.750791 0.030591 0.648623 C\n0.252343 0.944779 0.473817 O\n0.762719 0.889045 0.181372 O\n0.244102 0.940938 0.978960 O\n0.238648 0.842883 0.262442 O\n0.750642 0.890915 0.688308 O\n0.253020 0.851452 0.762689 O\n0.937082 0.684923 0.417334 O\n0.563882 0.687130 0.417275 O\n0.940209 0.684729 0.914843 O\n0.565869 0.685758 0.916186 O\n0.245188 0.580575 0.093307 O\n0.749011 0.575226 0.205978 O\n0.250905 0.577498 0.597507 O\n0.751171 0.581749 0.703638 O\n0.249766 0.423678 0.295669 O\n0.748454 0.421154 0.409006 O\n0.251773 0.417762 0.795650 O\n0.751189 0.420293 0.903553 O\n0.056609 0.315312 0.087812 O\n0.438605 0.319875 0.084770 O\n0.436727 0.311415 0.582349 O\n0.063608 0.311797 0.582711 O\n0.738535 0.143680 0.244791 O\n0.243097 0.103343 0.305939 O\n0.750243 0.149489 0.737781 O\n0.751222 0.063434 0.025211 O\n0.249347 0.108634 0.817952 O\n0.751327 0.053820 0.524034 O\n",
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{
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"elements": [
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"formula_full": "Li10 Mn6 O16",
"formula_reduced": "Li5Mn3O8",
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{
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"structure_string": "Co4 P8 O28\n1.0\n5.173542 0.000000 0.000000\n0.000000 8.763741 0.000000\n0.000000 2.834815 12.001236\nCo P O\n4 8 28\ndirect\n0.249086 0.760628 0.965170 Co\n0.749086 0.739372 0.534830 Co\n0.250914 0.260628 0.465170 Co\n0.750914 0.239372 0.034830 Co\n0.734061 0.571497 0.116373 P\n0.265939 0.428503 0.883627 P\n0.260739 0.524017 0.637519 P\n0.234061 0.928503 0.383627 P\n0.239261 0.024017 0.137519 P\n0.765939 0.071497 0.616373 P\n0.760739 0.975983 0.862481 P\n0.739261 0.475983 0.362481 P\n0.932856 0.676604 0.045999 O\n0.028883 0.904415 0.856172 O\n0.546930 0.850890 0.879030 O\n0.728319 0.896054 0.621236 O\n0.971117 0.095585 0.143828 O\n0.453070 0.149110 0.120970 O\n0.271681 0.103946 0.378764 O\n0.042905 0.123418 0.585022 O\n0.713534 0.091321 0.741808 O\n0.567144 0.176604 0.545999 O\n0.739101 0.077187 0.946295 O\n0.771681 0.396054 0.121236 O\n0.953070 0.350890 0.379030 O\n0.471117 0.404415 0.356172 O\n0.239101 0.422813 0.553705 O\n0.067144 0.323396 0.954001 O\n0.213534 0.408679 0.758192 O\n0.286466 0.908679 0.258192 O\n0.542905 0.376582 0.914978 O\n0.786466 0.591321 0.241808 O\n0.457095 0.623418 0.085022 O\n0.760899 0.577187 0.446295 O\n0.528883 0.595585 0.643828 O\n0.046930 0.649110 0.620970 O\n0.228319 0.603946 0.878764 O\n0.260899 0.922813 0.053705 O\n0.432856 0.823396 0.454001 O\n0.957095 0.876582 0.414978 O\n",
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"formula_full": "Co4 P8 O28",
"formula_reduced": "CoP2O7",
"formula_anonymous": "AB2C7",
"energy": -291.69653714000003,
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"updated_at": "2021-11-28T01:38:32.162000Z",
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{
"id": "mp-1043644",
"created_at": "2022-09-04T14:48:12.136431Z",
"structure_string": "Mg1 Sn4 O8\n1.0\n5.406721 -3.312609 0.000000\n5.406721 3.312609 0.000000\n3.377140 0.000000 5.366650\nMg Sn O\n1 4 8\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.500000 0.500000 Sn\n0.500000 0.000000 0.500000 Sn\n0.500000 0.500000 0.000000 Sn\n0.000000 0.000000 0.000000 Sn\n0.302752 0.735528 0.735528 O\n0.264472 0.264472 0.697248 O\n0.697248 0.264472 0.264472 O\n0.264472 0.697248 0.264472 O\n0.263524 0.263524 0.263524 O\n0.736476 0.736476 0.736476 O\n0.735528 0.302752 0.735528 O\n0.735528 0.735528 0.302752 O\n",
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"elements": [
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],
"chemical_system": "Mg-O-Sn",
"density": 5.417218244415178,
"density_atomic": 0.0676247927478048,
"volume": 192.2371880455338,
"volume_molar": 8.905226197821491,
"formula_full": "Mg1 Sn4 O8",
"formula_reduced": "Mg(SnO2)4",
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"updated_at": "2021-11-28T01:38:27.851000Z",
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}
]
}