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{
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{
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{
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"structure_string": "Li4 V3 Cr3 W2 O16\n1.0\n2.991467 5.186898 0.000000\n-2.991467 5.186898 0.000000\n0.000000 0.015154 9.716173\nLi V Cr W O\n4 3 3 2 16\ndirect\n0.665677 0.665677 0.097069 Li\n0.000384 0.000384 0.006881 Li\n0.001759 0.001759 0.508020 Li\n0.332936 0.332936 0.600036 Li\n0.830679 0.830679 0.787053 V\n0.167078 0.661074 0.287185 V\n0.661074 0.167078 0.287185 V\n0.338926 0.827763 0.786376 Cr\n0.827763 0.338926 0.786376 Cr\n0.169368 0.169368 0.285229 Cr\n0.666294 0.666294 0.513594 W\n0.332392 0.332392 0.013046 W\n0.338783 0.832224 0.404756 O\n0.519073 0.519073 0.659493 O\n0.666973 0.666973 0.891690 O\n0.999772 0.999772 0.693832 O\n0.999770 0.999770 0.191550 O\n0.832224 0.338783 0.404756 O\n0.518058 0.958651 0.654681 O\n0.958651 0.518058 0.654681 O\n0.170734 0.170734 0.905083 O\n0.833606 0.833606 0.407046 O\n0.036886 0.478242 0.156925 O\n0.478242 0.036886 0.156925 O\n0.333750 0.333750 0.392769 O\n0.170156 0.666603 0.904630 O\n0.477558 0.477558 0.150943 O\n0.666603 0.170156 0.904630 O\n",
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{
"id": "mp-1030985",
"created_at": "2022-09-04T14:42:14.713276Z",
"structure_string": "La1 Mg6 B1 O8\n1.0\n9.115800 0.000000 0.000000\n0.000000 4.495578 0.000000\n0.000000 0.000000 4.495578\nLa Mg B O\n1 6 1 8\ndirect\n0.000000 0.000000 0.000000 La\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.280052 0.000000 0.500000 Mg\n0.719948 0.000000 0.500000 Mg\n0.280052 0.500000 0.000000 Mg\n0.719948 0.500000 -0.000000 Mg\n0.500000 0.000000 0.000000 B\n0.258217 0.000000 0.000000 O\n0.741783 -0.000000 -0.000000 O\n0.252699 0.500000 0.500000 O\n0.747301 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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{
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"created_at": "2022-09-04T14:42:14.536483Z",
"structure_string": "Co2 P2 H2 N2 O8\n1.0\n0.000000 0.000000 5.061102\n5.571395 0.000000 0.000000\n0.000000 8.178002 0.000000\nCo P H N O\n2 2 2 2 8\ndirect\n0.470144 0.000000 0.497686 Co\n0.970144 0.500000 0.502314 Co\n0.010332 0.000000 0.304874 P\n0.510332 0.500000 0.695126 P\n0.143962 0.000000 0.701362 H\n0.643962 0.500000 0.298638 H\n0.332520 0.000000 0.053128 N\n0.832520 0.500000 0.946872 N\n0.714174 0.000000 0.304897 O\n0.214174 0.500000 0.695103 O\n0.084736 0.000000 0.108070 O\n0.584736 0.500000 0.891930 O\n0.147066 0.219929 0.385349 O\n0.647066 0.280071 0.614651 O\n0.647066 0.719929 0.614651 O\n0.147066 0.780071 0.385349 O\n",
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"formula_full": "Co2 P2 H2 N2 O8",
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{
"id": "mp-1185072",
"created_at": "2022-09-04T14:42:14.762962Z",
"structure_string": "K1 Ba3\n1.0\n0.000000 5.130166 5.130166\n5.130166 0.000000 5.130166\n5.130166 5.130166 0.000000\nK Ba\n1 3\ndirect\n0.000000 0.000000 0.000000 K\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Ba\n",
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{
"id": "mp-866064",
"created_at": "2022-09-04T14:42:14.844488Z",
"structure_string": "Nd1 Mg1 Au2\n1.0\n0.000000 3.561557 3.561557\n3.561557 0.000000 3.561557\n3.561557 3.561557 0.000000\nNd Mg Au\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Nd\n0.500000 0.500000 0.500000 Mg\n0.750000 0.750000 0.750000 Au\n0.250000 0.250000 0.250000 Au\n",
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"density": 10.337287509588476,
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{
"id": "mp-1275873",
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"structure_string": "Li4 V6 Sn2 O16\n1.0\n-0.004068 -3.490846 4.938246\n5.989812 -0.015496 -0.015832\n-0.030305 7.058142 4.992472\nLi V Sn O\n4 6 2 16\ndirect\n0.998555 0.251635 0.114595 Li\n0.500596 0.751891 0.614502 Li\n0.001597 0.994113 0.503359 Li\n0.499271 0.494315 0.003461 Li\n0.500768 0.011830 0.996127 V\n0.227621 0.756242 0.259712 V\n0.757428 0.747340 0.257658 V\n0.999191 0.511833 0.496147 V\n0.742631 0.246912 0.757597 V\n0.272427 0.255958 0.759893 V\n0.002815 0.761365 0.884057 Sn\n0.497273 0.261757 0.384152 Sn\n0.010466 0.517316 0.256900 O\n0.489504 0.016927 0.757009 O\n0.005449 0.486830 0.745981 O\n0.494219 0.987144 0.246019 O\n0.240751 0.732252 0.475671 O\n0.732181 0.237616 0.981084 O\n0.767387 0.737058 0.481133 O\n0.258803 0.231917 0.975614 O\n0.015090 0.967175 0.246720 O\n0.485236 0.466787 0.746459 O\n0.005645 0.025851 0.743725 O\n0.494416 0.526046 0.243696 O\n0.229994 0.254084 0.518578 O\n0.732186 0.757081 0.016028 O\n0.768287 0.256664 0.515730 O\n0.270213 0.754061 0.018391 O\n",
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{
"id": "mp-977404",
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"structure_string": "Nd2 Ag1 Ir1\n1.0\n0.000000 3.638176 3.638176\n3.638176 0.000000 3.638176\n3.638176 3.638176 0.000000\nNd Ag Ir\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Nd\n0.250000 0.250000 0.250000 Nd\n0.000000 0.000000 0.000000 Ag\n0.500000 0.500000 0.500000 Ir\n",
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{
"id": "mp-1220795",
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"structure_string": "Nb12 Sn3 Sb1\n1.0\n5.321667 0.000000 0.000000\n0.000000 5.335288 0.000000\n0.000000 0.000000 10.642338\nNb Sn Sb\n12 3 1\ndirect\n0.000000 0.500000 0.377454 Nb\n0.000000 0.500000 0.878543 Nb\n0.500000 0.244797 0.000000 Nb\n0.500000 0.246233 0.500000 Nb\n0.754788 0.000000 0.250689 Nb\n0.754788 0.000000 0.749311 Nb\n0.000000 0.500000 0.121457 Nb\n0.000000 0.500000 0.622546 Nb\n0.500000 0.755203 0.000000 Nb\n0.500000 0.753767 0.500000 Nb\n0.245212 0.000000 0.250689 Nb\n0.245212 0.000000 0.749311 Nb\n0.500000 0.500000 0.250056 Sn\n0.500000 0.500000 0.749944 Sn\n0.000000 0.000000 0.000000 Sn\n0.000000 0.000000 0.500000 Sb\n",
"nsites": 16,
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{
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"structure_string": "Li12 Al4 Fe8 O24\n1.0\n10.348562 0.000000 0.000000\n0.000000 5.946774 0.000000\n0.000000 5.859202 8.215318\nLi Al Fe O\n12 4 8 24\ndirect\n0.997779 0.521181 0.636070 Li\n0.657980 0.556860 0.623933 Li\n0.997084 0.035306 0.116101 Li\n0.157980 0.443140 0.876067 Li\n0.497084 0.964694 0.383899 Li\n0.497779 0.478819 0.863930 Li\n0.502221 0.521181 0.136070 Li\n0.502916 0.035306 0.616101 Li\n0.842020 0.556860 0.123933 Li\n0.002916 0.964694 0.883899 Li\n0.342020 0.443140 0.376067 Li\n0.002221 0.478819 0.363930 Li\n0.332476 0.039442 0.126461 Al\n0.832476 0.960558 0.373539 Al\n0.167524 0.039442 0.626461 Al\n0.667524 0.960558 0.873539 Al\n0.333810 0.549135 0.621385 Fe\n0.653451 0.047266 0.126923 Fe\n0.833810 0.450865 0.878615 Fe\n0.153451 0.952734 0.373077 Fe\n0.846549 0.047266 0.626923 Fe\n0.166190 0.549135 0.121385 Fe\n0.346549 0.952734 0.873077 Fe\n0.666190 0.450865 0.378615 Fe\n0.330481 0.267897 0.883546 O\n0.681869 0.795568 0.370844 O\n0.987743 0.303407 0.876485 O\n0.985393 0.818610 0.371096 O\n0.316958 0.792406 0.366913 O\n0.671820 0.266166 0.880558 O\n0.171820 0.733834 0.619442 O\n0.816958 0.207594 0.133087 O\n0.485393 0.181390 0.128904 O\n0.487743 0.696593 0.623515 O\n0.830481 0.732103 0.616454 O\n0.181869 0.204432 0.129156 O\n0.818131 0.795568 0.870844 O\n0.169519 0.267897 0.383546 O\n0.512257 0.303407 0.376485 O\n0.514607 0.818610 0.871096 O\n0.183042 0.792406 0.866913 O\n0.828180 0.266166 0.380558 O\n0.328180 0.733834 0.119442 O\n0.683042 0.207594 0.633087 O\n0.014607 0.181390 0.628904 O\n0.012257 0.696593 0.123515 O\n0.318131 0.204432 0.629156 O\n0.669519 0.732103 0.116454 O\n",
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"elements": [
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"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -298.43812874,
"band_gap": 1.9011,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 39.9972314,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.101000Z",
"spacegroup": 14
},
{
"id": "mp-1219932",
"created_at": "2022-09-04T14:42:14.550708Z",
"structure_string": "Pr2 Tl3 In3\n1.0\n4.815880 0.000000 0.000000\n0.000000 4.847844 0.000000\n0.000000 0.000000 9.495618\nPr Tl In\n2 3 3\ndirect\n0.000000 0.000000 0.250713 Pr\n0.000000 0.000000 0.749287 Pr\n0.000000 0.500000 0.000000 Tl\n0.500000 0.000000 0.500000 Tl\n0.500000 0.000000 0.000000 Tl\n0.500000 0.500000 0.252510 In\n0.500000 0.500000 0.747490 In\n0.000000 0.500000 0.500000 In\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Pr",
"Tl",
"In"
],
"chemical_system": "In-Pr-Tl",
"density": 9.28367202168503,
"density_atomic": 0.03608630862170377,
"volume": 221.69072719143335,
"volume_molar": 16.688159554169637,
"formula_full": "Pr2 Tl3 In3",
"formula_reduced": "Pr2(TlIn)3",
"formula_anonymous": "A2B3C3",
"energy": -28.01167617,
"energy_per_atom": -3.50145952125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.01167617,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002777,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:36.605000Z",
"spacegroup": 47
}
]
}