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{
"id": "mp-754845",
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"structure_string": "La3 Ti2 N3 O4\n1.0\n-1.953208 2.001701 10.378735\n1.953208 -2.001701 10.378735\n1.953208 2.001701 -10.378735\nLa Ti N O\n3 2 3 4\ndirect\n0.500000 0.500000 0.000000 La\n0.681991 0.681991 0.000000 La\n0.318009 0.318009 0.000000 La\n0.906755 0.906755 0.000000 Ti\n0.093245 0.093245 0.000000 Ti\n0.000000 0.000000 0.000000 N\n0.398630 0.898630 0.500000 N\n0.601370 0.101370 0.500000 N\n0.102484 0.602484 0.500000 O\n0.795034 0.795034 0.000000 O\n0.204966 0.204966 0.000000 O\n0.897516 0.397516 0.500000 O\n",
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{
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{
"id": "mp-6941",
"created_at": "2022-09-04T14:47:18.037959Z",
"structure_string": "Y4 Si6 N8 O6\n1.0\n7.648634 0.000000 0.000000\n0.000000 7.648634 0.000000\n0.000000 0.000000 4.950047\nY Si N O\n4 6 8 6\ndirect\n0.670405 0.170405 0.504073 Y\n0.829595 0.670405 0.495927 Y\n0.170405 0.329595 0.495927 Y\n0.329595 0.829595 0.504073 Y\n0.854657 0.354657 0.945340 Si\n0.645343 0.854657 0.054660 Si\n0.354657 0.145343 0.054660 Si\n0.145343 0.645343 0.945340 Si\n0.500000 0.500000 0.000000 Si\n0.000000 0.000000 0.000000 Si\n0.667386 0.422901 0.792898 N\n0.332614 0.577099 0.792898 N\n0.422901 0.332614 0.207102 N\n0.577099 0.667386 0.207102 N\n0.922901 0.167386 0.792898 N\n0.832614 0.922901 0.207102 N\n0.167386 0.077099 0.207102 N\n0.077099 0.832614 0.792898 N\n0.868530 0.368530 0.278604 O\n0.631470 0.868530 0.721396 O\n0.500000 0.000000 0.184148 O\n0.000000 0.500000 0.815852 O\n0.131470 0.631470 0.278604 O\n0.368530 0.131470 0.721396 O\n",
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"formula_full": "Y4 Si6 N8 O6",
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{
"id": "mp-1224939",
"created_at": "2022-09-04T14:39:22.798291Z",
"structure_string": "Ga6 Cu6 Te8 Se4\n1.0\n2.984182 18.016880 0.000000\n-2.984182 18.016880 0.000000\n0.000000 0.975749 5.878986\nGa Cu Te Se\n6 6 8 4\ndirect\n0.084878 0.838352 0.289670 Ga\n0.740618 0.511049 0.634215 Ga\n0.406055 0.180265 0.968221 Ga\n0.161648 0.915122 0.710330 Ga\n0.819735 0.593945 0.031779 Ga\n0.488951 0.259382 0.365785 Ga\n0.587970 0.335425 0.787830 Cu\n0.261739 0.990837 0.113752 Cu\n0.928982 0.657533 0.445200 Cu\n0.009163 0.738261 0.886248 Cu\n0.664575 0.412030 0.212170 Cu\n0.342467 0.071018 0.554800 Cu\n0.052003 0.281355 0.333355 Te\n0.718645 0.947997 0.666645 Te\n0.792865 0.042673 0.068203 Te\n0.457088 0.707233 0.406240 Te\n0.124920 0.375009 0.736903 Te\n0.292767 0.542912 0.593760 Te\n0.957327 0.207135 0.931797 Te\n0.624991 0.875080 0.263097 Te\n0.871317 0.128683 0.500000 Se\n0.533315 0.799238 0.833783 Se\n0.200762 0.466685 0.166217 Se\n0.377216 0.622784 0.000000 Se\n",
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"density_atomic": 0.03796417158886871,
"volume": 632.1749954116456,
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"formula_full": "Ga6 Cu6 Te8 Se4",
"formula_reduced": "Ga3Cu3(Te2Se)2",
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"updated_at": "2021-11-28T01:34:34.980000Z",
"spacegroup": 5
},
{
"id": "mp-1226873",
"created_at": "2022-09-04T14:39:21.289615Z",
"structure_string": "Ce2 B4 Ir3 Rh3\n1.0\n0.000000 0.000000 -3.101819\n-2.759458 -4.778226 0.000000\n-8.272228 4.774671 0.000000\nCe B Ir Rh\n2 4 3 3\ndirect\n0.000000 0.999868 0.999788 Ce\n0.000000 0.500143 0.500212 Ce\n0.000000 0.999971 0.333322 B\n0.000000 0.500128 0.833506 B\n0.000000 0.499938 0.166686 B\n0.000000 0.999788 0.666488 B\n0.500000 0.000003 0.500346 Ir\n0.500000 0.500013 0.999644 Ir\n0.500000 0.249994 0.249933 Ir\n0.500000 0.749984 0.750091 Rh\n0.500000 0.749996 0.249904 Rh\n0.500000 0.249974 0.750080 Rh\n",
"nsites": 12,
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"density": 12.279338669273075,
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"volume": 163.47230996881603,
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"formula_full": "Ce2 B4 Ir3 Rh3",
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"formula_anonymous": "A2B3C3D4",
"energy": -95.38711865,
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{
"id": "mp-1147568",
"created_at": "2022-09-04T14:39:09.956347Z",
"structure_string": "Sr3 Fe2 O4 F3\n1.0\n-2.016310 2.016310 10.562786\n2.016310 -2.016310 10.562786\n2.016310 2.016310 -10.562786\nSr Fe O F\n3 2 4 3\ndirect\n0.500000 0.500000 0.000000 Sr\n0.671979 0.671979 0.000000 Sr\n0.328021 0.328021 0.000000 Sr\n0.901361 0.901361 0.000000 Fe\n0.098639 0.098639 0.000000 Fe\n0.899983 0.399983 0.500000 O\n0.600017 0.100017 0.500000 O\n0.100017 0.600017 0.500000 O\n0.399983 0.899983 0.500000 O\n0.000000 0.000000 0.000000 F\n0.791170 0.791170 0.000000 F\n0.208830 0.208830 0.000000 F\n",
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"formula_full": "Sr3 Fe2 O4 F3",
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{
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"created_at": "2022-09-04T14:45:59.738759Z",
"structure_string": "Sc2 Al4 C3 O3\n1.0\n14.315008 -1.680886 0.000000\n14.315008 1.680886 0.000000\n14.117636 0.000000 2.904682\nSc Al C O\n2 4 3 3\ndirect\n0.000726 0.000726 0.000726 Sc\n0.497315 0.497315 0.497315 Sc\n0.769983 0.769983 0.769983 Al\n0.233881 0.233881 0.233881 Al\n0.384414 0.384414 0.384414 Al\n0.617495 0.617495 0.617495 Al\n0.694512 0.694512 0.694512 C\n0.291662 0.291662 0.291662 C\n0.429138 0.429138 0.429138 C\n0.193102 0.193102 0.193102 O\n0.814666 0.814666 0.814666 O\n0.572916 0.572916 0.572916 O\n",
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{
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"structure_string": "Ta4 Al6 V8 C6\n1.0\n1.496892 -2.592693 0.000000\n1.496892 2.592693 0.000000\n0.000000 0.000000 40.195411\nTa Al V C\n4 6 8 6\ndirect\n0.666667 0.333333 0.198949 Ta\n0.666667 0.333333 0.529281 Ta\n0.666667 0.333333 0.862421 Ta\n0.333333 0.666667 0.134568 Ta\n0.666667 0.333333 0.078494 Al\n0.666667 0.333333 0.415695 Al\n0.666667 0.333333 0.748674 Al\n0.333333 0.666667 0.255152 Al\n0.333333 0.666667 0.586932 Al\n0.333333 0.666667 0.919769 Al\n0.333333 0.666667 0.469709 V\n0.333333 0.666667 0.802891 V\n0.333333 0.666667 0.026325 V\n0.333333 0.666667 0.361790 V\n0.333333 0.666667 0.694558 V\n0.666667 0.333333 0.307498 V\n0.666667 0.333333 0.640301 V\n0.666667 0.333333 0.972611 V\n0.000000 0.000000 0.166763 C\n0.000000 0.000000 0.496432 C\n0.000000 0.000000 0.829653 C\n0.000000 0.000000 0.999509 C\n0.000000 0.000000 0.334600 C\n0.000000 0.000000 0.667423 C\n",
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{
"id": "mp-1229184",
"created_at": "2022-09-04T14:42:24.708946Z",
"structure_string": "Ag4 Hg6 P8 Br6\n1.0\n-5.769889 3.331247 5.953456\n-0.177134 -6.226304 5.530314\n5.303570 3.266554 5.530314\nAg Hg P Br\n4 6 8 6\ndirect\n0.512522 0.508485 0.988305 Ag\n0.487478 0.011695 0.491515 Ag\n0.681230 0.658648 0.647775 Ag\n0.318770 0.352225 0.341352 Ag\n0.770032 0.765609 0.133991 Hg\n0.768473 0.129949 0.764669 Hg\n0.118226 0.751696 0.752558 Hg\n0.231527 0.235331 0.870051 Hg\n0.229968 0.866009 0.234391 Hg\n0.881774 0.247442 0.248304 Hg\n0.936468 0.936031 0.935401 P\n0.063532 0.064599 0.063969 P\n0.577960 0.580654 0.253637 P\n0.578685 0.254006 0.580683 P\n0.281872 0.562511 0.561943 P\n0.421315 0.419317 0.745994 P\n0.422040 0.746363 0.419346 P\n0.718128 0.438057 0.437489 P\n0.461104 0.857978 0.851680 Br\n0.857915 0.868930 0.455359 Br\n0.857277 0.460017 0.863313 Br\n0.538896 0.148320 0.142022 Br\n0.142723 0.136687 0.539983 Br\n0.142085 0.544641 0.131070 Br\n",
"nsites": 24,
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{
"id": "mp-767162",
"created_at": "2022-09-04T14:42:23.621978Z",
"structure_string": "Li4 Mn6 O8 F6\n1.0\n6.392633 0.000000 0.000000\n-1.371873 6.372011 0.000000\n-3.097179 -2.701642 6.876488\nLi Mn O F\n4 6 8 6\ndirect\n0.238994 0.842786 0.538189 Li\n0.728272 0.260819 0.927759 Li\n0.227928 0.728071 0.080857 Li\n0.825368 0.177100 0.474390 Li\n0.586001 0.566976 0.351596 Mn\n0.840957 0.842679 0.780008 Mn\n0.709739 0.734317 0.071385 Mn\n0.294874 0.274014 0.935580 Mn\n0.131226 0.148079 0.209899 Mn\n0.419185 0.413614 0.639916 Mn\n0.514303 0.685710 0.567278 O\n0.648659 0.464557 0.132597 O\n0.167605 0.988325 0.983498 O\n0.251070 0.429317 0.155124 O\n0.376373 0.169310 0.735867 O\n0.756545 0.573386 0.860084 O\n0.776506 0.000583 0.016903 O\n0.104945 0.291136 0.428872 O\n0.929498 0.706758 0.548080 F\n0.113543 0.848025 0.271915 F\n0.621280 0.872854 0.271487 F\n0.895466 0.143390 0.731056 F\n0.305969 0.577664 0.870351 F\n0.535695 0.260530 0.417310 F\n",
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{
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{
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}
]
}