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{
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"structure_string": "Rb6 Mo4 Br18\n1.0\n3.856053 -6.678881 0.000000\n3.856053 6.678881 0.000000\n0.000000 0.000000 18.799706\nRb Mo Br\n6 4 18\ndirect\n0.000000 0.000000 0.250000 Rb\n0.000000 0.000000 0.750000 Rb\n0.333333 0.666667 0.063259 Rb\n0.666667 0.333333 0.563259 Rb\n0.333333 0.666667 0.436741 Rb\n0.666667 0.333333 0.936741 Rb\n0.333333 0.666667 0.826004 Mo\n0.666667 0.333333 0.326004 Mo\n0.666667 0.333333 0.173996 Mo\n0.333333 0.666667 0.673996 Mo\n0.824410 0.175590 0.405531 Br\n0.824410 0.648819 0.405531 Br\n0.351181 0.175590 0.405531 Br\n0.648819 0.824410 0.905531 Br\n0.175590 0.351181 0.594469 Br\n0.175590 0.824410 0.905531 Br\n0.175590 0.351181 0.905531 Br\n0.824410 0.175590 0.094469 Br\n0.351181 0.175590 0.094469 Br\n0.648819 0.824410 0.594469 Br\n0.501716 0.003432 0.250000 Br\n0.498284 0.501716 0.750000 Br\n0.003432 0.501716 0.750000 Br\n0.996568 0.498284 0.250000 Br\n0.501716 0.498284 0.250000 Br\n0.498284 0.996568 0.750000 Br\n0.824410 0.648819 0.094469 Br\n0.175590 0.824410 0.594469 Br\n",
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{
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{
"id": "mp-754515",
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"structure_string": "Ba2 Mg2 Ge2\n1.0\n4.697537 0.000000 0.000000\n0.000000 4.697537 0.000000\n0.000000 0.000000 7.955978\nBa Mg Ge\n2 2 2\ndirect\n0.000000 0.500000 0.336725 Ba\n0.500000 0.000000 0.663275 Ba\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.500000 0.792930 Ge\n0.500000 0.000000 0.207070 Ge\n",
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{
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{
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{
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"structure_string": "Pr6 Sn26 Ru8\n1.0\n9.845356 0.000000 0.000000\n0.000000 9.845356 0.000000\n0.000000 0.000000 9.845356\nPr Sn Ru\n6 26 8\ndirect\n0.250000 0.000000 0.500000 Pr\n0.750000 0.000000 0.500000 Pr\n0.500000 0.250000 0.000000 Pr\n0.500000 0.750000 0.000000 Pr\n0.000000 0.500000 0.250000 Pr\n0.000000 0.500000 0.750000 Pr\n0.000000 0.000000 0.000000 Sn\n0.500000 0.500000 0.500000 Sn\n0.000000 0.154156 0.304550 Sn\n0.000000 0.845844 0.695450 Sn\n0.000000 0.845844 0.304550 Sn\n0.000000 0.154156 0.695450 Sn\n0.304550 0.000000 0.154156 Sn\n0.654156 0.500000 0.195450 Sn\n0.695450 0.000000 0.845844 Sn\n0.345844 0.500000 0.804550 Sn\n0.304550 0.000000 0.845844 Sn\n0.345844 0.500000 0.195450 Sn\n0.695450 0.000000 0.154156 Sn\n0.654156 0.500000 0.804550 Sn\n0.154156 0.304550 0.000000 Sn\n0.500000 0.804550 0.345844 Sn\n0.845844 0.695450 0.000000 Sn\n0.500000 0.195450 0.654156 Sn\n0.154156 0.695450 0.000000 Sn\n0.500000 0.195450 0.345844 Sn\n0.845844 0.304550 0.000000 Sn\n0.500000 0.804550 0.654156 Sn\n0.195450 0.654156 0.500000 Sn\n0.804550 0.345844 0.500000 Sn\n0.195450 0.345844 0.500000 Sn\n0.804550 0.654156 0.500000 Sn\n0.250000 0.250000 0.250000 Ru\n0.750000 0.750000 0.750000 Ru\n0.750000 0.750000 0.250000 Ru\n0.750000 0.250000 0.750000 Ru\n0.250000 0.250000 0.750000 Ru\n0.250000 0.750000 0.250000 Ru\n0.250000 0.750000 0.750000 Ru\n0.750000 0.250000 0.250000 Ru\n",
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{
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{
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{
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{
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"structure_string": "Gd4 S2 Cl8\n1.0\n6.216746 0.000449 -2.608122\n0.047293 7.566009 0.103182\n0.279503 1.425596 9.375688\nGd S Cl\n4 2 8\ndirect\n0.617002 0.318547 0.722324 Gd\n0.893740 0.181786 0.278023 Gd\n0.106260 0.818214 0.721977 Gd\n0.382998 0.681453 0.277676 Gd\n0.855201 0.249233 0.000260 S\n0.144799 0.750767 0.999740 S\n0.713347 0.653527 0.601670 Cl\n0.287160 0.496802 0.739813 Cl\n0.452165 0.998100 0.739508 Cl\n0.112098 0.846849 0.399495 Cl\n0.547835 0.001900 0.260492 Cl\n0.712840 0.503198 0.260187 Cl\n0.887902 0.153151 0.600505 Cl\n0.286653 0.346473 0.398330 Cl\n",
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{
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"created_at": "2022-09-04T14:47:07.464053Z",
"structure_string": "Cs2 Er1 Cu1 Cl6\n1.0\n0.000000 5.249045 5.249045\n5.249045 0.000000 5.249045\n5.249045 5.249045 0.000000\nCs Er Cu Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.000000 0.000000 0.000000 Er\n0.500000 0.500000 0.500000 Cu\n0.749360 0.250640 0.250640 Cl\n0.250640 0.250640 0.749360 Cl\n0.250640 0.749360 0.749360 Cl\n0.250640 0.749360 0.250640 Cl\n0.749360 0.250640 0.749360 Cl\n0.749360 0.749360 0.250640 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"Er",
"Cu",
"Cl"
],
"chemical_system": "Cl-Cs-Cu-Er",
"density": 4.072198428904191,
"density_atomic": 0.034572367144177996,
"volume": 289.2483456020455,
"volume_molar": 17.41894251812645,
"formula_full": "Cs2 Er1 Cu1 Cl6",
"formula_reduced": "Cs2ErCuCl6",
"formula_anonymous": "ABC2D6",
"energy": -43.16092721,
"energy_per_atom": -4.3160927209999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.47692721,
"band_gap": 2.1700000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001193,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:56.118000Z",
"spacegroup": 225
},
{
"id": "mp-1036233",
"created_at": "2022-09-04T14:47:12.494764Z",
"structure_string": "K1 Mg14 Mn1 O16\n1.0\n4.410588 0.000000 0.000000\n0.000000 8.544953 0.000000\n0.000000 0.000000 8.661933\nK Mg Mn O\n1 14 1 16\ndirect\n0.000000 0.500000 0.000000 K\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.747256 0.000000 Mg\n0.500000 0.252744 0.000000 Mg\n0.500000 0.748507 0.500000 Mg\n0.500000 0.251493 0.500000 Mg\n0.500000 0.000000 0.748287 Mg\n0.500000 0.500000 0.748024 Mg\n0.500000 0.000000 0.251713 Mg\n0.500000 0.500000 0.251976 Mg\n0.000000 0.747826 0.743747 Mg\n0.000000 0.252174 0.743747 Mg\n0.000000 0.747826 0.256253 Mg\n0.000000 0.252174 0.256253 Mg\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.750655 O\n0.000000 0.500000 0.725186 O\n0.000000 0.000000 0.249345 O\n0.000000 0.500000 0.274814 O\n0.500000 0.751493 0.751114 O\n0.500000 0.248507 0.751114 O\n0.500000 0.751493 0.248886 O\n0.500000 0.248507 0.248886 O\n0.500000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.780047 0.000000 O\n0.000000 0.219953 0.000000 O\n0.000000 0.757323 0.500000 O\n0.000000 0.242677 0.500000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"K",
"Mg",
"Mn",
"O"
],
"chemical_system": "K-Mg-Mn-O",
"density": 3.5112676317738996,
"density_atomic": 0.09802322533336193,
"volume": 326.45324504649705,
"volume_molar": 6.143585603839931,
"formula_full": "K1 Mg14 Mn1 O16",
"formula_reduced": "KMg14MnO16",
"formula_anonymous": "ABC14D16",
"energy": -201.60250046,
"energy_per_atom": -6.300078139375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -188.94250046,
"band_gap": 0.2550999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0076808,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:56.114000Z",
"spacegroup": 47
}
]
}