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{
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{
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"formula_full": "Yb4 Ga4 Ni4",
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{
"id": "mp-552028",
"created_at": "2022-09-04T14:46:01.212910Z",
"structure_string": "Nd2 Ti2 S2 O5\n1.0\n-1.934014 1.934014 11.697451\n1.934014 -1.934014 11.697451\n1.934014 1.934014 -11.697451\nNd Ti S O\n2 2 2 5\ndirect\n0.334296 0.334296 0.000000 Nd\n0.665704 0.665704 0.000000 Nd\n0.077426 0.077426 0.000000 Ti\n0.922574 0.922574 0.000000 Ti\n0.203584 0.203584 0.000000 S\n0.796416 0.796416 0.000000 S\n0.403533 0.903533 0.500000 O\n0.596467 0.096467 0.500000 O\n0.903533 0.403533 0.500000 O\n0.096467 0.596467 0.500000 O\n0.000000 0.000000 0.000000 O\n",
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"formula_full": "Nd2 Ti2 S2 O5",
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{
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"structure_string": "Ta3 Re1\n1.0\n0.000000 3.254089 3.254089\n3.254089 0.000000 3.254089\n3.254089 3.254089 0.000000\nTa Re\n3 1\ndirect\n0.250000 0.250000 0.250000 Ta\n0.750000 0.750000 0.750000 Ta\n0.500000 0.500000 0.500000 Ta\n0.000000 0.000000 0.000000 Re\n",
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"spacegroup": 225
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{
"id": "mp-1190055",
"created_at": "2022-09-04T14:46:01.223079Z",
"structure_string": "Gd4 Al2 Ge12\n1.0\n4.323983 4.193045 0.000000\n-4.323983 4.193045 0.000000\n0.000000 2.131562 10.360161\nGd Al Ge\n4 2 12\ndirect\n0.838022 0.334197 0.661505 Gd\n0.334197 0.838022 0.661505 Gd\n0.161978 0.665803 0.338495 Gd\n0.665803 0.161978 0.338495 Gd\n0.800008 0.800008 0.802566 Al\n0.199992 0.199992 0.197434 Al\n0.147128 0.147128 0.439299 Ge\n0.852872 0.852872 0.560701 Ge\n0.361350 0.361350 0.585066 Ge\n0.638650 0.638650 0.414934 Ge\n0.065547 0.494478 0.882574 Ge\n0.494478 0.065547 0.882574 Ge\n0.934453 0.505522 0.117426 Ge\n0.505522 0.934453 0.117426 Ge\n0.069232 0.069232 0.882557 Ge\n0.930768 0.930768 0.117443 Ge\n0.490628 0.490628 0.882315 Ge\n0.509372 0.509372 0.117685 Ge\n",
"nsites": 18,
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"elements": [
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"chemical_system": "Al-Gd-Ge",
"density": 6.87178864435027,
"density_atomic": 0.047914008301214395,
"volume": 375.6730158504352,
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"formula_full": "Gd4 Al2 Ge12",
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"updated_at": "2021-11-28T01:37:17.839000Z",
"spacegroup": 12
},
{
"id": "mp-571315",
"created_at": "2022-09-04T14:46:01.226214Z",
"structure_string": "Mg3 Al8 Fe1 Si6\n1.0\n3.366599 -5.831121 0.000000\n3.366599 5.831121 0.000000\n0.000000 0.000000 7.687373\nMg Al Fe Si\n3 8 1 6\ndirect\n0.000000 0.429769 0.500000 Mg\n0.429769 0.000000 0.500000 Mg\n0.570231 0.570231 0.500000 Mg\n0.333333 0.666667 0.214393 Al\n0.333333 0.666667 0.785607 Al\n0.666667 0.333333 0.785607 Al\n0.642167 0.642167 0.000000 Al\n0.000000 0.357833 0.000000 Al\n0.666667 0.333333 0.214393 Al\n0.000000 0.000000 0.500000 Al\n0.357833 0.000000 0.000000 Al\n0.000000 0.000000 0.000000 Fe\n0.241806 0.241806 0.766883 Si\n0.000000 0.758194 0.233117 Si\n0.758194 0.000000 0.233117 Si\n0.241806 0.241806 0.233117 Si\n0.000000 0.758194 0.766883 Si\n0.758194 0.000000 0.766883 Si\n",
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"elements": [
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],
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"volume": 301.82234792427323,
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"formula_full": "Mg3 Al8 Fe1 Si6",
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{
"id": "mp-20842",
"created_at": "2022-09-04T14:46:01.230540Z",
"structure_string": "Nd2 Mn2 Ge2\n1.0\n4.058102 0.000000 0.000000\n0.000000 4.058102 0.000000\n0.000000 0.000000 7.563034\nNd Mn Ge\n2 2 2\ndirect\n0.500000 0.000000 0.673947 Nd\n0.000000 0.500000 0.326053 Nd\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.800815 Ge\n0.500000 0.000000 0.199185 Ge\n",
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{
"id": "mp-1227676",
"created_at": "2022-09-04T14:46:01.233811Z",
"structure_string": "Ba1 Sr1 Co1 W1 O6\n1.0\n4.065593 -4.081967 0.007404\n-4.063830 -4.080167 0.005047\n-0.000292 -4.074806 -4.068440\nBa Sr Co W O\n1 1 1 1 6\ndirect\n0.749252 0.250548 0.500080 Ba\n0.250571 0.749538 0.499962 Sr\n0.500051 0.499936 0.000007 Co\n0.000010 0.999998 0.999998 W\n0.760361 0.760224 0.479476 O\n0.760705 0.760600 0.999930 O\n0.240627 0.759077 0.000164 O\n0.239642 0.239806 0.520500 O\n0.239300 0.239436 0.000058 O\n0.759481 0.240836 0.999825 O\n",
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{
"id": "mp-1236687",
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"structure_string": "K2 Li1 S2 O4 F2\n1.0\n5.107894 -0.593723 -1.515925\n-0.620817 5.712578 0.531163\n0.012784 0.633595 7.489471\nK Li S O F\n2 1 2 4 2\ndirect\n0.646783 0.742172 0.389121 K\n0.186852 0.380609 0.668107 K\n0.662337 0.080914 0.810957 Li\n0.053963 0.265259 0.174154 S\n0.115000 0.799109 0.900141 S\n0.916069 0.928406 0.751870 O\n0.067263 0.447190 0.294855 O\n0.775537 0.151951 0.086679 O\n0.358993 0.809770 0.831077 O\n0.138709 0.022557 0.352251 F\n0.661828 0.361646 0.648195 F\n",
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"formula_full": "K2 Li1 S2 O4 F2",
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{
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"structure_string": "Hf6 Sc2\n1.0\n3.215860 -5.570034 0.000000\n3.215860 5.570034 0.000000\n0.000000 0.000000 5.074278\nHf Sc\n6 2\ndirect\n0.166960 0.333920 0.250000 Hf\n0.666080 0.833040 0.250000 Hf\n0.166960 0.833040 0.250000 Hf\n0.833040 0.666080 0.750000 Hf\n0.333920 0.166960 0.750000 Hf\n0.833040 0.166960 0.750000 Hf\n0.333333 0.666667 0.750000 Sc\n0.666667 0.333333 0.250000 Sc\n",
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{
"id": "mp-1211757",
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"structure_string": "K16 Mn4 O16\n1.0\n-4.211983 5.700662 0.804530\n0.084973 -0.036712 9.530090\n8.645702 5.470266 3.219676\nK Mn O\n16 4 16\ndirect\n0.630393 0.376438 0.407173 K\n0.130407 0.376467 0.907155 K\n0.369607 0.623535 0.592843 K\n0.869605 0.623560 0.092826 K\n0.913347 0.157623 0.673481 K\n0.413350 0.157646 0.173498 K\n0.086607 0.842367 0.326477 K\n0.586652 0.842362 0.826527 K\n0.259014 0.029851 0.511744 K\n0.759004 0.029860 0.011741 K\n0.740999 0.970135 0.488263 K\n0.240993 0.970152 0.988251 K\n0.119931 0.435604 0.395033 K\n0.619995 0.435563 0.895015 K\n0.880003 0.564431 0.604987 K\n0.380067 0.564397 0.104969 K\n0.444414 0.248868 0.711736 Mn\n0.055596 0.751133 0.788263 Mn\n0.944398 0.248825 0.211739 Mn\n0.555598 0.751177 0.288265 Mn\n0.129339 0.370381 0.168473 O\n0.629383 0.370445 0.668420 O\n0.870622 0.629562 0.831580 O\n0.370650 0.629622 0.331529 O\n0.796798 0.658260 0.336598 O\n0.296858 0.658208 0.836599 O\n0.203150 0.341785 0.663399 O\n0.703206 0.341738 0.163411 O\n0.937247 0.192760 0.390781 O\n0.437248 0.192818 0.890818 O\n0.062757 0.807184 0.609186 O\n0.562755 0.807241 0.109216 O\n0.034544 0.111459 0.133615 O\n0.534573 0.111456 0.633595 O\n0.965439 0.888543 0.866409 O\n0.465451 0.888547 0.366387 O\n",
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{
"id": "mp-1042164",
"created_at": "2022-09-04T14:45:59.141523Z",
"structure_string": "Ca4 Nb4 Bi2 O16\n1.0\n3.307976 10.066874 0.000000\n-3.307976 10.066874 0.000000\n0.000000 0.112479 5.582786\nCa Nb Bi O\n4 4 2 16\ndirect\n0.873233 0.558035 0.754428 Ca\n0.441965 0.126767 0.745572 Ca\n0.126767 0.441965 0.245572 Ca\n0.558035 0.873233 0.254428 Ca\n0.027801 0.731686 0.742235 Nb\n0.268314 0.972199 0.757765 Nb\n0.972199 0.268314 0.257765 Nb\n0.731686 0.027801 0.242235 Nb\n0.677373 0.322627 0.750000 Bi\n0.322627 0.677373 0.250000 Bi\n0.029376 0.825388 0.061524 O\n0.174612 0.970624 0.438476 O\n0.970624 0.174612 0.938476 O\n0.825388 0.029376 0.561524 O\n0.289804 0.582293 0.607055 O\n0.417707 0.710196 0.892945 O\n0.710196 0.417707 0.392945 O\n0.582293 0.289804 0.107055 O\n0.892600 0.737937 0.471897 O\n0.262063 0.107400 0.028103 O\n0.474483 0.147568 0.352198 O\n0.852432 0.525517 0.147802 O\n0.525517 0.852432 0.647802 O\n0.147568 0.474483 0.852198 O\n0.737937 0.892600 0.971897 O\n0.107400 0.262063 0.528103 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Ca",
"Nb",
"Bi",
"O"
],
"chemical_system": "Bi-Ca-Nb-O",
"density": 5.385405021003798,
"density_atomic": 0.06992546912039169,
"volume": 371.82446291830274,
"volume_molar": 8.612227898866998,
"formula_full": "Ca4 Nb4 Bi2 O16",
"formula_reduced": "Ca2Nb2BiO8",
"formula_anonymous": "AB2C2D8",
"energy": -209.05969285,
"energy_per_atom": -8.040757417307692,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -198.06769285,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0005282,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:15.774000Z",
"spacegroup": 15
}
]
}