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{
"id": "mp-1078012",
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"structure_string": "Cr3 Te4\n1.0\n2.007157 7.022288 0.000000\n-2.007157 7.022288 0.000000\n0.000000 3.303198 6.153016\nCr Te\n3 4\ndirect\n0.000000 0.000000 0.000000 Cr\n0.260703 0.260703 0.720193 Cr\n0.739297 0.739297 0.279807 Cr\n0.366119 0.366119 0.975283 Te\n0.633881 0.633881 0.024717 Te\n0.120574 0.120574 0.549545 Te\n0.879426 0.879426 0.450455 Te\n",
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{
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{
"id": "mp-1290720",
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"structure_string": "Li6 Mn8 Sn2 O16\n1.0\n1.867982 -2.742469 -5.299119\n-8.932270 -2.666656 -5.151704\n0.050451 3.282235 -5.282177\nLi Mn Sn O\n6 8 2 16\ndirect\n0.741292 0.249504 0.747940 Li\n0.259106 0.750482 0.251614 Li\n0.764340 0.236498 0.259927 Li\n0.236031 0.763471 0.739882 Li\n0.245992 0.253838 0.740948 Li\n0.753926 0.746119 0.259059 Li\n0.244627 0.248923 0.249361 Mn\n0.755573 0.751283 0.750512 Mn\n0.000313 0.999986 0.499846 Mn\n0.499588 0.500062 0.000026 Mn\n0.500218 0.000080 0.999917 Mn\n0.999884 0.500032 0.500008 Mn\n0.499417 0.499890 0.500527 Mn\n0.000131 0.999858 0.000117 Mn\n0.500148 0.999959 0.499893 Sn\n0.999720 0.499975 0.000133 Sn\n0.887240 0.390154 0.845714 O\n0.374237 0.882197 0.379375 O\n0.626276 0.117873 0.620488 O\n0.112228 0.609765 0.154507 O\n0.329481 0.387961 0.384538 O\n0.879379 0.885193 0.869619 O\n0.121015 0.114792 0.130204 O\n0.670035 0.612076 0.615674 O\n0.872150 0.373868 0.349397 O\n0.380696 0.875815 0.857056 O\n0.353287 0.378090 0.881410 O\n0.857705 0.880014 0.375101 O\n0.142624 0.120012 0.624799 O\n0.646159 0.621890 0.118745 O\n0.619659 0.124247 0.142892 O\n0.127524 0.626093 0.650773 O\n",
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"formula_full": "Li6 Mn8 Sn2 O16",
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{
"id": "mp-30587",
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"structure_string": "Mg1 In1 Cu4\n1.0\n0.000000 3.532298 3.532298\n3.532298 0.000000 3.532298\n3.532298 3.532298 0.000000\nMg In Cu\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Mg\n0.750000 0.750000 0.750000 In\n0.374660 0.374660 0.374660 Cu\n0.876020 0.374660 0.374660 Cu\n0.374660 0.876020 0.374660 Cu\n0.374660 0.374660 0.876020 Cu\n",
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{
"id": "mp-769565",
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"structure_string": "Na8 V4 P4 C4 O28\n1.0\n0.349834 5.317930 6.501402\n-0.349996 -5.318542 6.501931\n8.645303 -5.513353 0.000164\nNa V P C O\n8 4 4 4 28\ndirect\n0.547011 0.685570 0.083120 Na\n0.047149 0.184899 0.083457 Na\n0.935528 0.796839 0.916830 Na\n0.435002 0.297255 0.916628 Na\n0.499600 0.965379 0.275448 Na\n0.999724 0.464742 0.275460 Na\n0.215078 0.749856 0.724565 Na\n0.714985 0.249515 0.724513 Na\n0.439233 0.319615 0.337954 V\n0.069743 0.189224 0.662217 V\n0.939544 0.819461 0.337763 V\n0.569512 0.689423 0.662093 V\n0.701662 0.551650 0.425335 P\n0.201620 0.051633 0.425447 P\n0.801711 0.951601 0.574670 P\n0.301487 0.451715 0.574594 P\n0.760394 0.989399 0.066550 C\n0.260530 0.489158 0.066621 C\n0.739389 0.510338 0.933320 C\n0.239252 0.010507 0.933463 C\n0.337376 0.928508 0.070059 O\n0.837751 0.427997 0.069824 O\n0.178658 0.587358 0.930022 O\n0.677958 0.087876 0.930085 O\n0.903266 0.853235 0.116463 O\n0.403165 0.352633 0.116908 O\n0.603229 0.653219 0.883338 O\n0.102847 0.153254 0.883184 O\n0.713959 0.015957 0.171679 O\n0.213817 0.516365 0.171459 O\n0.766066 0.463830 0.828286 O\n0.266432 0.963798 0.828616 O\n0.578714 0.486088 0.320844 O\n0.079126 0.985625 0.321050 O\n0.735900 0.828848 0.679024 O\n0.235530 0.329120 0.678964 O\n0.781377 0.659626 0.323723 O\n0.281100 0.160051 0.323849 O\n0.910050 0.031019 0.676347 O\n0.409472 0.531439 0.676209 O\n0.647113 0.094918 0.436234 O\n0.147094 0.594896 0.435781 O\n0.844765 0.396994 0.563878 O\n0.344987 0.897232 0.564097 O\n0.591274 0.678127 0.471272 O\n0.091067 0.177852 0.471471 O\n0.927873 0.841314 0.528495 O\n0.427907 0.341064 0.528795 O\n",
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"formula_full": "Na8 V4 P4 C4 O28",
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{
"id": "mp-1185451",
"created_at": "2022-09-04T14:47:32.968216Z",
"structure_string": "Li1 Sm3\n1.0\n4.960113 0.000000 0.000000\n0.000000 4.960113 0.000000\n0.000000 0.000000 4.960113\nLi Sm\n1 3\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Sm\n0.500000 0.000000 0.500000 Sm\n0.500000 0.500000 0.000000 Sm\n",
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"formula_full": "Li1 Sm3",
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{
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"structure_string": "Nd2 V2 Ge6\n1.0\n3.131901 -5.424612 0.000000\n3.131901 5.424612 0.000000\n0.000000 0.000000 5.625828\nNd V Ge\n2 2 6\ndirect\n0.666667 0.333333 0.250000 Nd\n0.333333 0.666667 0.750000 Nd\n0.000000 0.000000 0.000000 V\n0.000000 0.000000 0.500000 V\n0.194367 0.388733 0.250000 Ge\n0.194367 0.805633 0.250000 Ge\n0.611267 0.805633 0.250000 Ge\n0.388733 0.194367 0.750000 Ge\n0.805633 0.194367 0.750000 Ge\n0.805633 0.611267 0.750000 Ge\n",
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{
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"structure_string": "Ba2 Tb2 Eu2 Bi2 O12\n1.0\n6.100468 0.009154 0.003054\n0.011622 6.218677 -0.004720\n0.006735 -0.004420 8.707697\nBa Tb Eu Bi O\n2 2 2 2 12\ndirect\n0.991048 0.035906 0.250261 Ba\n0.008952 0.964094 0.749739 Ba\n0.500000 0.000000 0.000000 Tb\n-0.000000 0.500000 0.500000 Tb\n0.510811 0.547215 0.251035 Eu\n0.489189 0.452785 0.748965 Eu\n-0.000000 0.500000 0.000000 Bi\n0.500000 0.000000 0.500000 Bi\n0.209469 0.220603 0.953478 O\n0.308831 0.702073 0.552620 O\n0.790531 0.779397 0.046522 O\n0.691169 0.297927 0.447380 O\n0.294700 0.693968 0.945429 O\n0.218973 0.212931 0.545112 O\n0.705300 0.306032 0.054571 O\n0.781027 0.787069 0.454888 O\n0.426319 0.950813 0.254111 O\n0.109786 0.487807 0.244095 O\n0.573681 0.049187 0.745889 O\n0.890214 0.512193 0.755905 O\n",
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{
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{
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{
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:12.770000Z",
"spacegroup": 8
},
{
"id": "mp-38257",
"created_at": "2022-09-04T14:47:28.621183Z",
"structure_string": "Na3 W4 O12\n1.0\n-3.928052 3.935635 3.937200\n3.928052 -3.935635 3.937200\n3.928052 3.935635 -3.937200\nNa W O\n3 4 12\ndirect\n0.500000 0.000000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.000000 0.500000 0.500000 Na\n0.500000 0.000000 0.000000 W\n0.000000 0.500000 0.000000 W\n0.500000 0.500000 0.500000 W\n0.000000 0.000000 0.500000 W\n0.745128 0.254288 0.999416 O\n0.017432 0.250942 0.766489 O\n0.749346 0.020824 0.271478 O\n0.254872 0.745712 0.000584 O\n0.254872 0.254288 0.509159 O\n0.250654 0.522132 0.271478 O\n0.515547 0.749058 0.766489 O\n0.484453 0.250942 0.233511 O\n0.749346 0.477868 0.728522 O\n0.745128 0.745712 0.490841 O\n0.982568 0.749058 0.233511 O\n0.250654 0.979176 0.728522 O\n",
"nsites": 19,
"nelements": 3,
"elements": [
"Na",
"W",
"O"
],
"chemical_system": "Na-O-W",
"density": 6.7953112587315685,
"density_atomic": 0.07803943036134559,
"volume": 243.46666694034536,
"volume_molar": 7.716792308856833,
"formula_full": "Na3 W4 O12",
"formula_reduced": "Na3(WO3)4",
"formula_anonymous": "A3B4C12",
"energy": -156.02731328000002,
"energy_per_atom": -8.211963856842106,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -130.03131328,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0000006,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:13.137000Z",
"spacegroup": 71
}
]
}