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{
"id": "mp-12584",
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"structure_string": "Th2 Cr1 N3\n1.0\n-1.780832 1.894300 6.458537\n1.780832 -1.894300 6.458537\n1.780832 1.894300 -6.458537\nTh Cr N\n2 1 3\ndirect\n0.354496 0.354496 0.000000 Th\n0.645504 0.645504 0.000000 Th\n0.000000 0.000000 0.000000 Cr\n0.835638 0.835638 0.000000 N\n0.164362 0.164362 0.000000 N\n0.500000 0.000000 0.500000 N\n",
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{
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{
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"structure_string": "Mn1 Ni2 Ge1\n1.0\n0.000000 2.899651 2.899651\n2.899651 0.000000 2.899651\n2.899651 2.899651 0.000000\nMn Ni Ge\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Mn\n0.250000 0.250000 0.250000 Ni\n0.750000 0.750000 0.750000 Ni\n0.000000 0.000000 0.000000 Ge\n",
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{
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"created_at": "2022-09-04T14:47:05.640695Z",
"structure_string": "Cs4 Br12\n1.0\n6.871084 0.000000 0.000000\n0.000000 9.868171 0.000000\n0.000000 0.000000 10.277337\nCs Br\n4 12\ndirect\n0.250000 0.042401 0.685004 Cs\n0.750000 0.957599 0.314996 Cs\n0.750000 0.542401 0.814996 Cs\n0.250000 0.457599 0.185004 Cs\n0.250000 0.765873 0.943117 Br\n0.750000 0.234127 0.056883 Br\n0.750000 0.265873 0.556883 Br\n0.250000 0.734127 0.443117 Br\n0.250000 0.387732 0.821806 Br\n0.750000 0.612268 0.178194 Br\n0.750000 0.887732 0.678194 Br\n0.250000 0.112268 0.321806 Br\n0.250000 0.563974 0.626554 Br\n0.750000 0.436026 0.373446 Br\n0.750000 0.063974 0.873446 Br\n0.250000 0.936026 0.126554 Br\n",
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{
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"structure_string": "Gd6 Nb2 O14\n1.0\n3.724779 -5.390728 0.000000\n3.724779 5.390728 0.000000\n0.000000 0.000000 7.605202\nGd Nb O\n6 2 14\ndirect\n0.518840 0.060604 0.250000 Gd\n0.939396 0.481160 0.750000 Gd\n0.000000 0.000000 0.000000 Gd\n0.000000 0.000000 0.500000 Gd\n0.060604 0.518840 0.250000 Gd\n0.481160 0.939396 0.750000 Gd\n0.500000 0.500000 0.000000 Nb\n0.500000 0.500000 0.500000 Nb\n0.845590 0.109202 0.750000 O\n0.890798 0.154410 0.250000 O\n0.437437 0.179722 0.537376 O\n0.820278 0.562563 0.037376 O\n0.820278 0.562563 0.462624 O\n0.437437 0.179722 0.962624 O\n0.580687 0.580687 0.750000 O\n0.419313 0.419313 0.250000 O\n0.179722 0.437437 0.962624 O\n0.562563 0.820278 0.037376 O\n0.179722 0.437437 0.537376 O\n0.562563 0.820278 0.462624 O\n0.109202 0.845590 0.750000 O\n0.154410 0.890798 0.250000 O\n",
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"formula_full": "Gd6 Nb2 O14",
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"energy": -254.72372583000003,
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"spacegroup": 63
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{
"id": "mp-1047768",
"created_at": "2022-09-04T14:47:05.741517Z",
"structure_string": "V6 As8 O32\n1.0\n4.993159 0.000000 0.000000\n0.000000 7.658981 0.000000\n0.000000 4.706588 15.682120\nV As O\n6 8 32\ndirect\n0.441872 0.203641 0.631014 V\n0.558128 0.796359 0.368986 V\n0.941872 0.796359 0.868986 V\n0.058128 0.203641 0.131014 V\n0.000000 0.500000 0.500000 V\n0.500000 0.500000 0.000000 V\n0.053488 0.118808 0.346615 As\n0.450588 0.392344 0.407452 As\n0.950588 0.607656 0.092548 As\n0.049412 0.392344 0.907452 As\n0.946512 0.881192 0.653385 As\n0.549412 0.607656 0.592548 As\n0.446512 0.118808 0.846615 As\n0.553488 0.881192 0.153385 As\n0.474727 0.779118 0.261205 O\n0.818028 0.734035 0.995751 O\n0.336589 0.321134 0.324497 O\n0.364374 0.095483 0.156862 O\n0.663411 0.678866 0.675503 O\n0.025273 0.779118 0.761205 O\n0.836589 0.678866 0.175503 O\n0.755406 0.520937 0.897809 O\n0.634058 0.175472 0.919106 O\n0.525273 0.220882 0.738795 O\n0.135626 0.095483 0.656862 O\n0.244594 0.479063 0.102191 O\n0.265478 0.595392 0.410209 O\n0.365942 0.824528 0.080894 O\n0.664436 0.027717 0.619889 O\n0.164436 0.972283 0.880111 O\n0.765478 0.404608 0.089791 O\n0.163411 0.321134 0.824497 O\n0.134058 0.824528 0.580894 O\n0.255406 0.479063 0.602191 O\n0.835564 0.027717 0.119889 O\n0.335564 0.972283 0.380111 O\n0.181972 0.265965 0.004249 O\n0.318028 0.265965 0.504249 O\n0.734522 0.404608 0.589791 O\n0.974727 0.220882 0.238795 O\n0.635626 0.904517 0.843138 O\n0.865942 0.175472 0.419106 O\n0.681972 0.734035 0.495751 O\n0.744594 0.520937 0.397809 O\n0.234522 0.595392 0.910209 O\n0.864374 0.904517 0.343138 O\n",
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"formula_full": "V6 As8 O32",
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{
"id": "mp-572551",
"created_at": "2022-09-04T14:47:11.099713Z",
"structure_string": "Cs4 U2 Br8 O4\n1.0\n10.025389 0.000000 0.000000\n0.000000 6.687676 0.000000\n0.000000 2.650006 9.808920\nCs U Br O\n4 2 8 4\ndirect\n0.882211 0.320117 0.335058 Cs\n0.117789 0.679883 0.664942 Cs\n0.382211 0.679883 0.164942 Cs\n0.617789 0.320117 0.835058 Cs\n0.000000 0.000000 0.000000 U\n0.500000 0.000000 0.500000 U\n0.729961 0.746345 0.525368 Br\n0.270039 0.253655 0.474632 Br\n0.442092 0.835972 0.781385 Br\n0.770039 0.746345 0.025368 Br\n0.057908 0.835972 0.281385 Br\n0.557908 0.164028 0.218615 Br\n0.229961 0.253655 0.974632 Br\n0.942092 0.164028 0.718615 Br\n0.601578 0.200732 0.539661 O\n0.398422 0.799268 0.460339 O\n0.898422 0.200732 0.039661 O\n0.101578 0.799268 0.960339 O\n",
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{
"id": "mp-1214202",
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"structure_string": "Ca2 Mg1 P2 O10\n1.0\n5.266973 -0.273517 -0.389724\n-2.408885 5.352612 -1.779046\n0.365095 0.086798 6.900795\nCa Mg P O\n2 1 2 10\ndirect\n0.105682 0.293914 0.732245 Ca\n0.894318 0.706086 0.267755 Ca\n0.500000 0.000000 0.000000 Mg\n0.180654 0.327817 0.237349 P\n0.819346 0.672183 0.762651 P\n0.249569 0.605199 0.379405 O\n0.750431 0.394801 0.620595 O\n0.099316 0.155644 0.370765 O\n0.900684 0.844356 0.629235 O\n0.938989 0.247630 0.059797 O\n0.061011 0.752370 0.940203 O\n0.447432 0.324447 0.145701 O\n0.552568 0.675553 0.854299 O\n0.456903 0.153078 0.773793 O\n0.543097 0.846922 0.226207 O\n",
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{
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{
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"structure_string": "Gd3 Al3 Pd3\n1.0\n3.582827 -6.205638 0.000000\n3.582827 6.205638 0.000000\n0.000000 0.000000 4.153262\nGd Al Pd\n3 3 3\ndirect\n0.000000 0.582467 0.500000 Gd\n0.417533 0.417533 0.500000 Gd\n0.582467 0.000000 0.500000 Gd\n0.765203 0.765203 0.000000 Al\n0.234797 0.000000 0.000000 Al\n0.000000 0.234797 0.000000 Al\n0.333333 0.666667 0.000000 Pd\n0.666667 0.333333 0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n",
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{
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"volume": 96.46140231393848,
"volume_molar": 7.261301783019091,
"formula_full": "Ni4 P2 Pd2",
"formula_reduced": "Ni2PPd",
"formula_anonymous": "ABC2",
"energy": -48.16225599,
"energy_per_atom": -6.02028199875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.16225599,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004116,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:53.085000Z",
"spacegroup": 63
},
{
"id": "mp-1147671",
"created_at": "2022-09-04T14:47:05.210872Z",
"structure_string": "Cu12 S12 Cl12\n1.0\n11.670241 0.000000 0.000000\n0.000000 7.900034 0.000000\n0.000000 2.756745 8.795907\nCu S Cl\n12 12 12\ndirect\n0.380492 0.101742 0.919272 Cu\n0.880492 0.898258 0.080728 Cu\n0.619508 0.898258 0.080728 Cu\n0.119508 0.101742 0.919272 Cu\n0.373028 0.417556 0.554241 Cu\n0.873028 0.582444 0.445759 Cu\n0.626972 0.582444 0.445759 Cu\n0.126972 0.417556 0.554241 Cu\n0.250000 0.851393 0.800371 Cu\n0.750000 0.148607 0.199629 Cu\n0.250000 0.164693 0.430289 Cu\n0.750000 0.835307 0.569711 Cu\n0.123944 0.971615 0.600615 S\n0.537821 0.853264 0.317341 S\n0.037821 0.146736 0.682659 S\n0.623944 0.028385 0.399385 S\n0.462179 0.146736 0.682659 S\n0.376056 0.971615 0.600615 S\n0.876056 0.028385 0.399385 S\n0.335927 0.406921 0.803708 S\n0.835927 0.593079 0.196292 S\n0.664073 0.593079 0.196292 S\n0.164073 0.406921 0.803708 S\n0.962179 0.853264 0.317341 S\n0.396893 0.364085 0.326566 Cl\n0.103107 0.364085 0.326566 Cl\n0.603107 0.635915 0.673434 Cl\n0.250000 0.658002 0.462634 Cl\n0.750000 0.341998 0.537366 Cl\n0.899281 0.206685 0.022949 Cl\n0.750000 0.909152 0.890111 Cl\n0.100719 0.793315 0.977051 Cl\n0.600719 0.206685 0.022949 Cl\n0.250000 0.090848 0.109889 Cl\n0.896893 0.635915 0.673434 Cl\n0.399281 0.793315 0.977051 Cl\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Cu",
"S",
"Cl"
],
"chemical_system": "Cl-Cu-S",
"density": 3.220507744124042,
"density_atomic": 0.04439285607143224,
"volume": 810.9412906903905,
"volume_molar": 13.565562779537803,
"formula_full": "Cu12 S12 Cl12",
"formula_reduced": "CuSCl",
"formula_anonymous": "ABC",
"energy": -142.89522678,
"energy_per_atom": -3.969311855,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -129.49122678,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9085585,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:55.635000Z",
"spacegroup": 11
}
]
}