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{
"id": "mp-757171",
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"structure_string": "Li6 Co6 Sb2 O16\n1.0\n5.253293 -1.596415 2.573356\n1.687649 -2.630253 -5.128373\n3.567674 7.408767 -2.610854\nLi Co Sb O\n6 6 2 16\ndirect\n0.500011 0.999992 0.999999 Li\n0.999990 0.500004 0.500003 Li\n0.750311 0.249636 0.750401 Li\n0.249690 0.750366 0.249601 Li\n0.251601 0.249150 0.249460 Li\n0.748396 0.750848 0.750543 Li\n0.999999 0.499999 0.000000 Co\n0.499999 0.000003 0.500003 Co\n0.750561 0.251576 0.250354 Co\n0.249432 0.748418 0.749643 Co\n0.252145 0.247285 0.748640 Co\n0.747863 0.752711 0.251358 Co\n0.000016 0.999995 0.999996 Sb\n0.499991 0.500005 0.499998 Sb\n0.535223 0.000541 0.251162 O\n0.039191 0.499401 0.755352 O\n0.464779 0.999459 0.748842 O\n0.960803 0.500601 0.244648 O\n0.505641 0.499736 0.266428 O\n0.007132 0.998567 0.765975 O\n0.992873 0.001433 0.234031 O\n0.494353 0.500264 0.733564 O\n0.268247 0.263230 0.506706 O\n0.770290 0.761492 0.007105 O\n0.229719 0.238513 0.992898 O\n0.731743 0.736773 0.493290 O\n0.769947 0.237685 0.006329 O\n0.268955 0.736631 0.506588 O\n0.731040 0.263376 0.493411 O\n0.230063 0.762308 0.993674 O\n",
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"formula_full": "Li6 Co6 Sb2 O16",
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{
"id": "mp-971631",
"created_at": "2022-09-04T14:41:03.597898Z",
"structure_string": "Ga1 P1\n1.0\n2.565327 0.000000 0.000000\n0.000000 2.565327 0.000000\n0.000000 0.000000 5.250388\nGa P\n1 1\ndirect\n0.000000 0.000000 0.500000 Ga\n0.000000 0.000000 0.000000 P\n",
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"updated_at": "2021-11-28T01:35:11.262000Z",
"spacegroup": 123
},
{
"id": "mp-1095713",
"created_at": "2022-09-04T14:41:06.764371Z",
"structure_string": "Cu1 Ag1 Pd2\n1.0\n-4.982115 5.331237 7.572205\n4.982115 -5.331237 7.572205\n4.982115 5.331237 -7.572205\nCu Ag Pd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.500000 Ag\n0.000000 0.236275 0.236275 Pd\n0.000000 0.763725 0.763725 Pd\n",
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"formula_full": "Cu1 Ag1 Pd2",
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"formula_anonymous": "ABC2",
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},
{
"id": "mp-971844",
"created_at": "2022-09-04T14:41:04.471237Z",
"structure_string": "Tm12 Ga2 Co4\n1.0\n-4.598985 4.677328 4.882550\n4.598985 -4.677328 4.882550\n4.598985 4.677328 -4.882550\nTm Ga Co\n12 2 4\ndirect\n0.563303 0.264485 0.298818 Tm\n0.183580 0.217947 0.401527 Tm\n0.183580 0.782053 0.965634 Tm\n0.679772 0.484752 0.804980 Tm\n0.679772 0.874792 0.195020 Tm\n0.965667 0.264485 0.701182 Tm\n0.034333 0.735515 0.298818 Tm\n0.320228 0.125208 0.804980 Tm\n0.320228 0.515248 0.195020 Tm\n0.816420 0.217947 0.034366 Tm\n0.816420 0.782053 0.598473 Tm\n0.436697 0.735515 0.701182 Tm\n0.000000 0.500000 0.500000 Ga\n0.500000 0.000000 0.500000 Ga\n0.885718 0.885718 0.000000 Co\n0.364491 0.500000 0.864491 Co\n0.635509 0.500000 0.135509 Co\n0.114282 0.114282 0.000000 Co\n",
"nsites": 18,
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"elements": [
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"formula_full": "Tm12 Ga2 Co4",
"formula_reduced": "Tm6GaCo2",
"formula_anonymous": "AB2C6",
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{
"id": "mp-510742",
"created_at": "2022-09-04T14:41:03.585911Z",
"structure_string": "Na8 Li4 Fe4 O16\n1.0\n6.337110 0.000000 0.000000\n0.000000 7.740267 0.000000\n0.000000 0.000000 8.538158\nNa Li Fe O\n8 4 4 16\ndirect\n0.738563 0.500000 0.000000 Na\n0.000000 0.758845 0.241522 Na\n0.500000 0.258845 0.258478 Na\n0.238563 0.000000 0.500000 Na\n0.761437 0.000000 0.500000 Na\n0.500000 0.741155 0.741522 Na\n0.000000 0.241155 0.758478 Na\n0.261437 0.500000 0.000000 Na\n0.500000 0.838250 0.084925 Li\n0.000000 0.338250 0.415075 Li\n0.000000 0.661750 0.584925 Li\n0.500000 0.161750 0.915075 Li\n0.000000 0.210869 0.131394 Fe\n0.500000 0.710869 0.368606 Fe\n0.500000 0.289131 0.631394 Fe\n0.000000 0.789131 0.868606 Fe\n0.755667 0.201211 0.034777 O\n0.244333 0.201211 0.034777 O\n0.500000 0.580588 0.202868 O\n0.000000 0.425166 0.198934 O\n0.500000 0.925166 0.301066 O\n0.000000 0.080588 0.297132 O\n0.255667 0.701211 0.465223 O\n0.744333 0.701211 0.465223 O\n0.744333 0.298789 0.534777 O\n0.255667 0.298789 0.534777 O\n0.000000 0.919412 0.702868 O\n0.500000 0.074834 0.698934 O\n0.000000 0.574834 0.801066 O\n0.500000 0.419412 0.797132 O\n0.755667 0.798789 0.965223 O\n0.244333 0.798789 0.965223 O\n",
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"elements": [
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],
"chemical_system": "Fe-Li-Na-O",
"density": 2.739988872941041,
"density_atomic": 0.07640795978550187,
"volume": 418.80453410656156,
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"formula_full": "Na8 Li4 Fe4 O16",
"formula_reduced": "Na2LiFeO4",
"formula_anonymous": "ABC2D4",
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"updated_at": "2021-11-28T01:35:14.488000Z",
"spacegroup": 58
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{
"id": "mp-20108",
"created_at": "2022-09-04T14:41:03.590498Z",
"structure_string": "Ca2 In8 Pd2\n1.0\n2.259909 -8.458000 0.000000\n2.259909 8.458000 0.000000\n0.000000 0.000000 7.644447\nCa In Pd\n2 8 2\ndirect\n0.127542 0.872458 0.750000 Ca\n0.872458 0.127542 0.250000 Ca\n0.317285 0.682715 0.950302 In\n0.682715 0.317285 0.049698 In\n0.682715 0.317285 0.450302 In\n0.317285 0.682715 0.549698 In\n0.934244 0.065756 0.750000 In\n0.065756 0.934244 0.250000 In\n0.500000 0.500000 0.000000 In\n0.500000 0.500000 0.500000 In\n0.772538 0.227462 0.750000 Pd\n0.227462 0.772538 0.250000 Pd\n",
"nsites": 12,
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"elements": [
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],
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"volume": 292.2366643961639,
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"formula_full": "Ca2 In8 Pd2",
"formula_reduced": "CaIn4Pd",
"formula_anonymous": "ABC4",
"energy": -41.47376905,
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{
"id": "mp-979432",
"created_at": "2022-09-04T14:41:05.508139Z",
"structure_string": "Y1 Lu1 Cd2\n1.0\n0.000000 3.719550 3.719550\n3.719550 0.000000 3.719550\n3.719550 3.719550 0.000000\nY Lu Cd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Lu\n0.250000 0.250000 0.250000 Cd\n0.750000 0.750000 0.750000 Cd\n",
"nsites": 4,
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],
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"volume": 102.92033683961775,
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"formula_full": "Y1 Lu1 Cd2",
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"updated_at": "2021-11-28T01:35:13.142000Z",
"spacegroup": 225
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{
"id": "mp-1102585",
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"structure_string": "U2 Re2 B8\n1.0\n0.000000 0.000000 -3.604430\n-3.647709 -4.671118 0.000000\n-3.647709 4.671118 0.000000\nU Re B\n2 2 8\ndirect\n0.000000 0.300307 0.699693 U\n0.000000 0.699693 0.300307 U\n0.000000 0.812821 0.812821 Re\n0.000000 0.187179 0.187179 Re\n0.500000 0.935672 0.616553 B\n0.500000 0.064328 0.383447 B\n0.500000 0.616553 0.935672 B\n0.500000 0.383447 0.064328 B\n0.500000 0.619415 0.619415 B\n0.500000 0.380585 0.380585 B\n0.500000 0.092931 0.907069 B\n0.500000 0.907069 0.092931 B\n",
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{
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"structure_string": "Li3 Ga2\n1.0\n4.784517 -2.184241 0.000000\n4.784517 2.184241 0.000000\n3.787361 0.000000 3.649438\nLi Ga\n3 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.595959 0.595959 0.595959 Li\n0.404041 0.404041 0.404041 Li\n0.200600 0.200600 0.200600 Ga\n0.799400 0.799400 0.799400 Ga\n",
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{
"id": "mp-1017186",
"created_at": "2022-09-04T14:41:02.374795Z",
"structure_string": "Mg12 Cd2 Sb2\n1.0\n5.311131 0.000000 0.000000\n0.000000 6.477272 0.000000\n0.000000 0.000000 10.774904\nMg Cd Sb\n12 2 2\ndirect\n0.000000 0.249460 0.583712 Mg\n0.000000 0.750540 0.583712 Mg\n0.500000 0.251473 0.416759 Mg\n0.500000 0.748527 0.416759 Mg\n0.500000 0.000000 0.666901 Mg\n0.500000 0.000000 0.166118 Mg\n0.000000 0.749460 0.083712 Mg\n0.000000 0.250540 0.083712 Mg\n0.500000 0.751473 0.916759 Mg\n0.500000 0.248527 0.916759 Mg\n0.500000 0.500000 0.166901 Mg\n0.500000 0.500000 0.666118 Mg\n0.000000 0.000000 0.832724 Cd\n0.000000 0.500000 0.332724 Cd\n0.000000 0.000000 0.333318 Sb\n0.000000 0.500000 0.833318 Sb\n",
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"formula_full": "Mg12 Cd2 Sb2",
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{
"id": "mp-40630",
"created_at": "2022-09-04T14:41:02.376605Z",
"structure_string": "Ca2 Pr2 Mn4 O12\n1.0\n5.453828 0.000000 0.000000\n0.000000 5.500138 0.000000\n0.000000 0.000000 7.721450\nCa Pr Mn O\n2 2 4 12\ndirect\n0.490107 0.208900 0.000000 Ca\n0.990107 0.791100 0.500000 Ca\n0.008957 0.713578 0.000000 Pr\n0.508957 0.286422 0.500000 Pr\n0.000317 0.248743 0.750402 Mn\n0.000317 0.248743 0.249598 Mn\n0.500317 0.751257 0.250402 Mn\n0.500317 0.751257 0.749598 Mn\n0.072273 0.233148 0.500000 O\n0.218969 0.968609 0.789055 O\n0.218969 0.968609 0.210945 O\n0.284086 0.466208 0.208291 O\n0.284086 0.466208 0.791709 O\n0.421899 0.735586 0.500000 O\n0.572273 0.766852 0.000000 O\n0.718969 0.031391 0.710945 O\n0.718969 0.031391 0.289055 O\n0.784086 0.533792 0.708291 O\n0.784086 0.533792 0.291709 O\n0.921899 0.264414 0.000000 O\n",
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{
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"structure_string": "Pa6 P8\n1.0\n-4.143796 4.143796 4.143796\n4.143796 -4.143796 4.143796\n4.143796 4.143796 -4.143796\nPa P\n6 8\ndirect\n0.750000 0.875000 0.125000 Pa\n0.375000 0.250000 0.625000 Pa\n0.250000 0.625000 0.375000 Pa\n0.875000 0.125000 0.750000 Pa\n0.625000 0.375000 0.250000 Pa\n0.125000 0.750000 0.875000 Pa\n0.660304 0.660304 0.660304 P\n0.839696 0.500000 0.000000 P\n0.500000 0.000000 0.839696 P\n0.339696 0.500000 0.000000 P\n0.000000 0.839696 0.500000 P\n0.000000 0.339696 0.500000 P\n0.500000 0.000000 0.339696 P\n0.160304 0.160304 0.160304 P\n",
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"chemical_system": "P-Pa",
"density": 9.533392782925795,
"density_atomic": 0.04918956067778714,
"volume": 284.6132351477185,
"volume_molar": 12.242721172989574,
"formula_full": "Pa6 P8",
"formula_reduced": "Pa3P4",
"formula_anonymous": "A3B4",
"energy": -117.66174696,
"energy_per_atom": -8.404410497142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -117.66174696,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0202732,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:12.569000Z",
"spacegroup": 220
}
]
}