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{
"id": "mp-1191491",
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{
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{
"id": "mp-1078671",
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"structure_string": "Sr2 Ca1 W1 O6\n1.0\n-2.917246 2.917246 4.224342\n2.917246 -2.917246 4.224342\n2.917246 2.917246 -4.224342\nSr Ca W O\n2 1 1 6\ndirect\n0.250000 0.750000 0.500000 Sr\n0.750000 0.250000 0.500000 Sr\n0.500000 0.500000 0.000000 Ca\n0.000000 0.000000 0.000000 W\n0.837938 0.706463 0.544401 O\n0.162062 0.293537 0.455599 O\n0.706463 0.162062 0.868525 O\n0.293537 0.837938 0.131475 O\n0.231405 0.231405 0.000000 O\n0.768595 0.768595 0.000000 O\n",
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{
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"structure_string": "Mn6 B4 O12\n1.0\n4.693329 0.000006 0.000001\n0.000007 5.755211 0.000000\n0.000001 0.000000 8.818009\nMn B O\n6 4 12\ndirect\n0.000001 0.000000 0.000025 Mn\n0.499998 0.999996 0.687830 Mn\n0.000000 0.500001 0.188079 Mn\n0.500001 0.500000 0.499982 Mn\n0.000000 0.500001 0.812129 Mn\n0.500000 0.000000 0.311904 Mn\n0.038319 0.243141 0.500023 B\n0.461686 0.743139 0.999984 B\n0.961681 0.756859 0.500022 B\n0.538314 0.256861 0.999984 B\n0.253202 0.318106 0.000022 O\n0.753209 0.181899 0.499981 O\n0.246790 0.818101 0.499980 O\n0.746799 0.681894 0.000022 O\n0.311534 0.787812 0.134559 O\n0.811530 0.712191 0.365455 O\n0.311632 0.787701 0.865445 O\n0.688368 0.212299 0.865446 O\n0.811635 0.712292 0.634557 O\n0.188366 0.287708 0.634557 O\n0.688466 0.212188 0.134559 O\n0.188470 0.287809 0.365455 O\n",
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{
"id": "mp-1097578",
"created_at": "2022-09-04T14:39:12.270356Z",
"structure_string": "Y2 Be1 Ir1\n1.0\n-5.099106 5.852532 8.281605\n5.099106 -5.852532 8.281605\n5.099106 5.852532 -8.281605\nY Be Ir\n2 1 1\ndirect\n0.000000 0.260528 0.260528 Y\n0.000000 0.739472 0.739472 Y\n0.000000 0.000000 0.000000 Be\n0.000000 0.500000 0.500000 Ir\n",
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{
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"created_at": "2022-09-04T14:39:09.553295Z",
"structure_string": "Li8 Ti4 Mn10 O24\n1.0\n9.073051 0.000000 0.000000\n0.000000 5.294156 0.000000\n0.000000 1.574474 9.941233\nLi Ti Mn O\n8 4 10 24\ndirect\n0.907359 0.007214 0.741687 Li\n0.910975 0.492213 0.259146 Li\n0.585479 0.752645 0.501782 Li\n0.589679 0.501741 0.259355 Li\n0.407359 0.992786 0.258313 Li\n0.410975 0.507787 0.740854 Li\n0.085479 0.247355 0.498218 Li\n0.089679 0.498259 0.740645 Li\n0.757257 0.241295 0.504838 Ti\n0.753276 0.758330 0.993399 Ti\n0.253276 0.241670 0.006601 Ti\n0.257257 0.758705 0.495162 Ti\n0.921778 0.250079 0.005188 Mn\n0.926403 0.750674 0.494694 Mn\n0.746991 0.989858 0.256678 Mn\n0.579953 0.245852 0.998410 Mn\n0.737504 0.517726 0.739576 Mn\n0.426403 0.249326 0.505306 Mn\n0.421778 0.749921 0.994812 Mn\n0.246991 0.010142 0.743322 Mn\n0.237504 0.482274 0.260424 Mn\n0.079953 0.754148 0.001590 Mn\n0.895202 0.142654 0.381105 O\n0.897445 0.854366 0.116767 O\n0.769484 0.887341 0.604663 O\n0.760392 0.102867 0.892977 O\n0.900073 0.635464 0.878337 O\n0.898036 0.363888 0.624655 O\n0.588187 0.143164 0.386543 O\n0.762445 0.614873 0.386653 O\n0.590228 0.857370 0.117019 O\n0.752584 0.387958 0.113581 O\n0.590359 0.625709 0.885822 O\n0.587955 0.379195 0.607799 O\n0.397445 0.145634 0.883233 O\n0.395202 0.857346 0.618895 O\n0.269484 0.112659 0.395337 O\n0.398036 0.636112 0.375345 O\n0.260392 0.897133 0.107023 O\n0.400073 0.364536 0.121663 O\n0.090228 0.142630 0.882981 O\n0.262445 0.385127 0.613347 O\n0.088187 0.856836 0.613457 O\n0.252584 0.612042 0.886419 O\n0.087955 0.620805 0.392201 O\n0.090359 0.374291 0.114178 O\n",
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{
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{
"id": "mp-761922",
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"structure_string": "Li2 Nb2 Te6 O24\n1.0\n7.440119 0.000000 0.000000\n0.325990 7.437250 0.000000\n0.298380 0.327768 7.433129\nLi Nb Te O\n2 2 6 24\ndirect\n0.776671 0.269110 0.272831 Li\n0.283627 0.792390 0.787377 Li\n0.995125 0.998272 0.999827 Nb\n0.499094 0.998720 0.495615 Nb\n0.999651 0.498736 0.994894 Te\n0.999077 0.994531 0.499924 Te\n0.499589 0.000559 0.999511 Te\n0.999128 0.499111 0.498713 Te\n0.498742 0.496600 0.998202 Te\n0.495312 0.499696 0.498622 Te\n0.249547 0.429210 0.059013 O\n0.056386 0.944395 0.253967 O\n0.052797 0.250201 0.428622 O\n0.425894 0.744572 0.050911 O\n0.439887 0.058083 0.242794 O\n0.246518 0.566416 0.435095 O\n0.061490 0.430050 0.746367 O\n0.560840 0.430431 0.247099 O\n0.242626 0.936399 0.563942 O\n0.742519 0.944628 0.062427 O\n0.441638 0.255224 0.554523 O\n0.936332 0.256573 0.057359 O\n0.060903 0.740114 0.934283 O\n0.553260 0.740995 0.440575 O\n0.253126 0.041897 0.934101 O\n0.754275 0.055419 0.434407 O\n0.432123 0.565271 0.748865 O\n0.930541 0.555259 0.247118 O\n0.747662 0.426106 0.548711 O\n0.548018 0.937061 0.754005 O\n0.566221 0.250999 0.934566 O\n0.931020 0.743792 0.563484 O\n0.938859 0.051038 0.743715 O\n0.746953 0.565073 0.934688 O\n",
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{
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{
"id": "mp-1196232",
"created_at": "2022-09-04T14:39:09.590397Z",
"structure_string": "Nd12 Fe26 Pb2\n1.0\n8.088274 0.000000 0.000000\n0.000000 8.088274 0.000000\n-4.044137 -4.044137 11.768034\nNd Fe Pb\n12 26 2\ndirect\n0.604150 0.604150 0.208299 Nd\n0.104150 0.104150 0.208299 Nd\n0.395850 0.395850 0.791701 Nd\n0.895850 0.895850 0.791701 Nd\n0.978351 0.478351 0.631299 Nd\n0.652948 0.152948 0.631299 Nd\n0.152948 0.978351 0.631299 Nd\n0.478351 0.652948 0.631299 Nd\n0.021649 0.521649 0.368701 Nd\n0.347052 0.847052 0.368701 Nd\n0.847052 0.021649 0.368701 Nd\n0.521649 0.347052 0.368701 Nd\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.710256 0.566504 0.000000 Fe\n0.289744 0.433496 0.000000 Fe\n0.789744 0.066504 0.000000 Fe\n0.210256 0.933496 0.000000 Fe\n0.566504 0.289744 0.000000 Fe\n0.433496 0.710256 0.000000 Fe\n0.066504 0.210256 0.000000 Fe\n0.933496 0.789744 0.000000 Fe\n0.120213 0.620213 0.882958 Fe\n0.762746 0.262746 0.882958 Fe\n0.262746 0.120213 0.882958 Fe\n0.620213 0.762746 0.882958 Fe\n0.879787 0.379787 0.117042 Fe\n0.237254 0.737254 0.117042 Fe\n0.737254 0.879787 0.117042 Fe\n0.379787 0.237254 0.117042 Fe\n0.292947 0.792947 0.813062 Fe\n0.520115 0.020115 0.813062 Fe\n0.020115 0.292947 0.813062 Fe\n0.792947 0.520115 0.813062 Fe\n0.707053 0.207053 0.186938 Fe\n0.479885 0.979885 0.186938 Fe\n0.979885 0.707053 0.186938 Fe\n0.207053 0.479885 0.186938 Fe\n0.250000 0.250000 0.500000 Pb\n0.750000 0.750000 0.500000 Pb\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Nd",
"Fe",
"Pb"
],
"chemical_system": "Fe-Nd-Pb",
"density": 7.759022148620508,
"density_atomic": 0.05195703586115244,
"volume": 769.8668589735206,
"volume_molar": 11.590616477994026,
"formula_full": "Nd12 Fe26 Pb2",
"formula_reduced": "Nd6Fe13Pb",
"formula_anonymous": "AB6C13",
"energy": -287.51941649,
"energy_per_atom": -7.187985412250001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -287.51941649,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 51.9841309,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:39.833000Z",
"spacegroup": 140
},
{
"id": "mp-32108",
"created_at": "2022-09-04T14:39:09.606185Z",
"structure_string": "Mo4 P6 O22\n1.0\n4.458862 6.070528 0.000000\n-4.458862 6.070528 0.000000\n0.000000 3.776984 8.300981\nMo P O\n4 6 22\ndirect\n0.359812 0.883163 0.706832 Mo\n0.631367 0.114561 0.794166 Mo\n0.116837 0.640188 0.293168 Mo\n0.885439 0.368633 0.205834 Mo\n0.543127 0.672193 0.034468 P\n0.327807 0.456873 0.965532 P\n0.671308 0.542663 0.539870 P\n0.457337 0.328692 0.460130 P\n0.038102 0.961898 0.500000 P\n0.961003 0.038997 0.000000 P\n0.050347 0.766483 0.466210 O\n0.522620 0.841106 0.878056 O\n0.158894 0.477380 0.121944 O\n0.616919 0.283744 0.315846 O\n0.282075 0.617781 0.820072 O\n0.841863 0.537305 0.384739 O\n0.133620 0.007001 0.851461 O\n0.022306 0.124240 0.350308 O\n0.607712 0.743578 0.568565 O\n0.382219 0.717925 0.179928 O\n0.716256 0.383081 0.684154 O\n0.256422 0.392288 0.431435 O\n0.233517 0.949653 0.533790 O\n0.960088 0.227680 0.027520 O\n0.772320 0.039912 0.972480 O\n0.492418 0.507582 0.500000 O\n0.743217 0.621656 0.055665 O\n0.992999 0.866380 0.148539 O\n0.462695 0.158136 0.615261 O\n0.378344 0.256783 0.944335 O\n0.875760 0.977694 0.649692 O\n0.509881 0.490119 0.000000 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Mo",
"P",
"O"
],
"chemical_system": "Mo-O-P",
"density": 3.405466730101977,
"density_atomic": 0.07120984901030993,
"volume": 449.37604060032436,
"volume_molar": 8.456893033333213,
"formula_full": "Mo4 P6 O22",
"formula_reduced": "Mo2P3O11",
"formula_anonymous": "A2B3C11",
"energy": -263.3898176,
"energy_per_atom": -8.2309318,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -235.4678176,
"band_gap": 1.1251,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.999902,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.852000Z",
"spacegroup": 5
}
]
}