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{
"id": "mp-1205378",
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"structure_string": "Lu2 Cu2 Pb2 Se6\n1.0\n2.017304 -6.797514 0.000000\n2.017304 6.797514 0.000000\n0.000000 0.000000 10.455696\nLu Cu Pb Se\n2 2 2 6\ndirect\n0.000000 0.000000 0.000000 Lu\n0.000000 0.000000 0.500000 Lu\n0.532124 0.467876 0.250000 Cu\n0.467876 0.532124 0.750000 Cu\n0.243282 0.756718 0.250000 Pb\n0.756718 0.243282 0.750000 Pb\n0.078428 0.921572 0.750000 Se\n0.921572 0.078428 0.250000 Se\n0.361177 0.638823 0.939615 Se\n0.638823 0.361177 0.439615 Se\n0.638823 0.361177 0.060385 Se\n0.361177 0.638823 0.560385 Se\n",
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{
"id": "mp-1227041",
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"structure_string": "Ca1 Nd1 Al1 O4\n1.0\n-1.854458 1.854458 6.109511\n1.854458 -1.854458 6.109511\n1.854458 1.854458 -6.109511\nCa Nd Al O\n1 1 1 4\ndirect\n0.642814 0.642814 0.000000 Ca\n0.357693 0.357693 0.000000 Nd\n0.008996 0.008996 0.000000 Al\n0.831384 0.831384 0.000000 O\n0.165632 0.165632 0.000000 O\n0.496741 0.996741 0.500000 O\n0.996741 0.496741 0.500000 O\n",
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{
"id": "mp-7940",
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"structure_string": "K2 Nb2 Se4\n1.0\n1.818516 -3.149762 0.000000\n1.818516 3.149762 0.000000\n0.000000 0.000000 16.368432\nK Nb Se\n2 2 4\ndirect\n0.000000 0.000000 0.000000 K\n0.000000 0.000000 0.500000 K\n0.000000 0.000000 0.250000 Nb\n0.000000 0.000000 0.750000 Nb\n0.333333 0.666667 0.150441 Se\n0.333333 0.666667 0.349559 Se\n0.666667 0.333333 0.650441 Se\n0.666667 0.333333 0.849559 Se\n",
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"spacegroup": 194
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{
"id": "mp-1026757",
"created_at": "2022-09-04T14:42:16.086188Z",
"structure_string": "Rb1 La1 Mg14\n1.0\n6.839502 0.000000 -0.000000\n-3.419751 5.923182 -0.000000\n0.000000 0.000000 10.517598\nRb La Mg\n1 1 14\ndirect\n0.166667 0.333333 0.625000 Rb\n0.166667 0.333333 0.125000 La\n0.173298 0.836648 0.125000 Mg\n0.171165 0.835582 0.625000 Mg\n0.663352 0.326702 0.125000 Mg\n0.664418 0.328835 0.625000 Mg\n0.663352 0.836648 0.125000 Mg\n0.664418 0.835582 0.625000 Mg\n0.341914 0.158086 0.370402 Mg\n0.341914 0.158086 0.879598 Mg\n0.341914 0.683830 0.370402 Mg\n0.341914 0.683830 0.879598 Mg\n0.816170 0.158086 0.370402 Mg\n0.816170 0.158086 0.879598 Mg\n0.833333 0.666667 0.373974 Mg\n0.833333 0.666667 0.876026 Mg\n",
"nsites": 16,
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{
"id": "mp-1187846",
"created_at": "2022-09-04T14:42:16.088162Z",
"structure_string": "Y1 Ho1 In2\n1.0\n0.000000 3.750353 3.750353\n3.750353 0.000000 3.750353\n3.750353 3.750353 0.000000\nY Ho In\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Ho\n0.750000 0.750000 0.750000 In\n0.250000 0.250000 0.250000 In\n",
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"formula_full": "Y1 Ho1 In2",
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"spacegroup": 225
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{
"id": "mp-1197480",
"created_at": "2022-09-04T14:42:15.552288Z",
"structure_string": "La6 Sn26 Ir8\n1.0\n9.882799 0.000000 0.000000\n0.000000 9.882799 0.000000\n0.000000 0.000000 9.882799\nLa Sn Ir\n6 26 8\ndirect\n0.500000 0.000000 0.750000 La\n0.000000 0.250000 0.500000 La\n0.750000 0.500000 0.000000 La\n0.500000 0.000000 0.250000 La\n0.000000 0.750000 0.500000 La\n0.250000 0.500000 0.000000 La\n0.500000 0.500000 0.500000 Sn\n0.000000 0.000000 0.000000 Sn\n0.652628 0.195074 0.500000 Sn\n0.804926 0.500000 0.652628 Sn\n0.500000 0.347372 0.804926 Sn\n0.347372 0.804926 0.500000 Sn\n0.195074 0.500000 0.347372 Sn\n0.500000 0.652628 0.195074 Sn\n0.652628 0.804926 0.500000 Sn\n0.804926 0.500000 0.347372 Sn\n0.347372 0.195074 0.500000 Sn\n0.195074 0.500000 0.652628 Sn\n0.500000 0.652628 0.804926 Sn\n0.500000 0.347372 0.195074 Sn\n0.152628 0.000000 0.695074 Sn\n0.304926 0.152628 0.000000 Sn\n0.000000 0.304926 0.847372 Sn\n0.847372 0.000000 0.304926 Sn\n0.695074 0.847372 0.000000 Sn\n0.000000 0.695074 0.152628 Sn\n0.152628 0.000000 0.304926 Sn\n0.304926 0.847372 0.000000 Sn\n0.847372 0.000000 0.695074 Sn\n0.695074 0.152628 0.000000 Sn\n0.000000 0.304926 0.152628 Sn\n0.000000 0.695074 0.847372 Sn\n0.750000 0.250000 0.750000 Ir\n0.250000 0.750000 0.250000 Ir\n0.750000 0.750000 0.250000 Ir\n0.250000 0.250000 0.750000 Ir\n0.250000 0.750000 0.750000 Ir\n0.750000 0.250000 0.250000 Ir\n0.250000 0.250000 0.250000 Ir\n0.750000 0.750000 0.750000 Ir\n",
"nsites": 40,
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"elements": [
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"density": 9.38886739024838,
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"volume": 965.2501723503742,
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"formula_full": "La6 Sn26 Ir8",
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"spacegroup": 223
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{
"id": "mp-557366",
"created_at": "2022-09-04T14:42:16.111304Z",
"structure_string": "Na4 Cd4 H12 C12 O24\n1.0\n6.540262 0.000000 0.000000\n0.000000 7.376335 0.000000\n0.000000 0.000000 14.370642\nNa Cd H C O\n4 4 12 12 24\ndirect\n0.750000 0.500000 0.278998 Na\n0.250000 0.500000 0.221002 Na\n0.750000 0.500000 0.778998 Na\n0.250000 0.500000 0.721002 Na\n0.750000 0.000000 0.428428 Cd\n0.250000 0.000000 0.571572 Cd\n0.750000 0.000000 0.928428 Cd\n0.250000 0.000000 0.071572 Cd\n0.000000 0.950832 0.750000 H\n0.000000 0.049168 0.250000 H\n0.291990 0.331900 0.430233 H\n0.500000 0.950832 0.250000 H\n0.208010 0.668100 0.430233 H\n0.791990 0.331900 0.569767 H\n0.708010 0.668100 0.569767 H\n0.500000 0.049168 0.750000 H\n0.791990 0.668100 0.069767 H\n0.291990 0.668100 0.930233 H\n0.208010 0.331900 0.930233 H\n0.708010 0.331900 0.069767 H\n0.631870 0.704601 0.087012 C\n0.000000 0.101314 0.750000 C\n0.868130 0.295399 0.087012 C\n0.500000 0.898686 0.750000 C\n0.500000 0.101314 0.250000 C\n0.631870 0.295399 0.587012 C\n0.000000 0.898686 0.250000 C\n0.368130 0.295399 0.912988 C\n0.868130 0.704601 0.587012 C\n0.368130 0.704601 0.412988 C\n0.131870 0.295399 0.412988 C\n0.131870 0.704601 0.912988 C\n0.461475 0.385674 0.853167 O\n0.440820 0.157927 0.957813 O\n0.606151 0.182167 0.311456 O\n0.059180 0.157927 0.457813 O\n0.038525 0.614326 0.853167 O\n0.940820 0.842073 0.542187 O\n0.440820 0.842073 0.457813 O\n0.606151 0.817833 0.811456 O\n0.893849 0.182167 0.811456 O\n0.559180 0.842073 0.042187 O\n0.393849 0.817833 0.688544 O\n0.961475 0.614326 0.646833 O\n0.961475 0.385674 0.146833 O\n0.106151 0.817833 0.188544 O\n0.538525 0.385674 0.646833 O\n0.106151 0.182167 0.688544 O\n0.393849 0.182167 0.188544 O\n0.559180 0.157927 0.542187 O\n0.059180 0.842073 0.957813 O\n0.538525 0.614326 0.146833 O\n0.893849 0.817833 0.311456 O\n0.940820 0.157927 0.042187 O\n0.038525 0.385674 0.353167 O\n0.461475 0.614326 0.353167 O\n",
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{
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"structure_string": "Ga2 Au2 O4\n1.0\n1.525034 -2.641436 0.000000\n1.525034 2.641436 0.000000\n0.000000 0.000000 12.486429\nGa Au O\n2 2 4\ndirect\n0.000000 0.000000 0.000000 Ga\n0.000000 0.000000 0.500000 Ga\n0.666667 0.333333 0.750000 Au\n0.333333 0.666667 0.250000 Au\n0.333333 0.666667 0.419969 O\n0.666667 0.333333 0.919969 O\n0.333333 0.666667 0.080031 O\n0.666667 0.333333 0.580031 O\n",
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{
"id": "mp-1207178",
"created_at": "2022-09-04T14:42:16.122133Z",
"structure_string": "Th2 As1 Se2\n1.0\n3.274044 0.000000 0.000000\n0.000000 3.274044 0.000000\n0.000000 0.000000 15.812156\nTh As Se\n2 1 2\ndirect\n0.500000 0.500000 0.187541 Th\n0.500000 0.500000 0.812459 Th\n0.500000 0.500000 0.000000 As\n0.500000 0.500000 0.638535 Se\n0.500000 0.500000 0.361465 Se\n",
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{
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{
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"structure_string": "Cu3 Sn1\n1.0\n0.000000 3.083025 3.083025\n3.083025 0.000000 3.083025\n3.083025 3.083025 0.000000\nCu Sn\n3 1\ndirect\n0.500000 0.500000 0.500000 Cu\n0.750000 0.750000 0.750000 Cu\n0.250000 0.250000 0.250000 Cu\n0.000000 0.000000 0.000000 Sn\n",
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{
"id": "mp-1027053",
"created_at": "2022-09-04T14:42:16.790861Z",
"structure_string": "Te4 Mo3 W1 Se2 S2\n1.0\n1.700341 -2.945077 0.000000\n1.700341 2.945077 0.000000\n0.000000 0.000000 38.839991\nTe Mo W Se S\n4 3 1 2 2\ndirect\n0.333333 0.666667 0.330152 Te\n0.666667 0.333333 0.421524 Te\n0.666667 0.333333 0.517986 Te\n0.333333 0.666667 0.233166 Te\n0.333333 0.666667 0.093936 Mo\n0.333333 0.666667 0.469767 Mo\n0.666667 0.333333 0.657569 Mo\n0.666667 0.333333 0.281630 W\n0.333333 0.666667 0.700012 Se\n0.333333 0.666667 0.615092 Se\n0.666667 0.333333 0.055287 S\n0.666667 0.333333 0.132625 S\n",
"nsites": 12,
"nelements": 5,
"elements": [
"Te",
"Mo",
"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-Te-W",
"density": 5.140122429602176,
"density_atomic": 0.03084888337981884,
"volume": 388.99300996581064,
"volume_molar": 19.52142217225162,
"formula_full": "Te4 Mo3 W1 Se2 S2",
"formula_reduced": "Te4Mo3W(SeS)2",
"formula_anonymous": "AB2C2D3E4",
"energy": -81.97309277000001,
"energy_per_atom": -6.831091064166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.33509277,
"band_gap": 0.0273999999999996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001957,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:40.768000Z",
"spacegroup": 156
}
]
}