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{
"id": "mp-1105540",
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"structure_string": "Ce4 Si4 Ir8\n1.0\n-2.026320 2.026320 18.030459\n2.026320 -2.026320 18.030459\n2.026320 2.026320 -18.030459\nCe Si Ir\n4 4 8\ndirect\n0.675698 0.675698 0.000000 Ce\n0.425698 0.925698 0.500000 Ce\n0.074302 0.574302 0.500000 Ce\n0.324302 0.324302 0.000000 Ce\n0.786187 0.786187 0.000000 Si\n0.536187 0.036187 0.500000 Si\n0.963813 0.463813 0.500000 Si\n0.213813 0.213813 0.000000 Si\n0.750000 0.250000 0.500000 Ir\n0.000000 0.000000 0.000000 Ir\n0.500000 0.500000 0.000000 Ir\n0.250000 0.750000 0.500000 Ir\n0.852358 0.852358 0.000000 Ir\n0.602358 0.102358 0.500000 Ir\n0.897642 0.397642 0.500000 Ir\n0.147642 0.147642 0.000000 Ir\n",
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"spacegroup": 227
},
{
"id": "mp-1093807",
"created_at": "2022-09-04T14:40:57.946642Z",
"structure_string": "Be2 Co1 Rh1\n1.0\n-4.205335 4.934638 6.866679\n4.205335 -4.934638 6.866679\n4.205335 4.934638 -6.866679\nBe Co Rh\n2 1 1\ndirect\n0.000000 0.256833 0.256833 Be\n0.000000 0.743167 0.743167 Be\n0.000000 0.000000 0.000000 Co\n0.000000 0.500000 0.500000 Rh\n",
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{
"id": "mp-1021320",
"created_at": "2022-09-04T14:40:57.987998Z",
"structure_string": "Mg12 Ti2 Bi2\n1.0\n5.338989 0.000000 0.000000\n0.000000 6.119515 0.000000\n0.000000 0.000000 11.173276\nMg Ti Bi\n12 2 2\ndirect\n0.500000 0.248297 0.416734 Mg\n0.500000 0.751703 0.416734 Mg\n0.000000 0.760279 0.082350 Mg\n0.000000 0.239721 0.082350 Mg\n0.000000 0.000000 0.329545 Mg\n0.000000 0.500000 0.337635 Mg\n0.500000 0.748297 0.916734 Mg\n0.500000 0.251703 0.916734 Mg\n0.000000 0.260279 0.582350 Mg\n0.000000 0.739721 0.582350 Mg\n0.000000 0.500000 0.829545 Mg\n0.000000 0.000000 0.837635 Mg\n0.500000 0.000000 0.167114 Ti\n0.500000 0.500000 0.667114 Ti\n0.500000 0.500000 0.167534 Bi\n0.500000 0.000000 0.667534 Bi\n",
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"formula_full": "Mg12 Ti2 Bi2",
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{
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"structure_string": "Ca1 Mg5\n1.0\n5.851470 -2.829684 0.000000\n5.851470 2.829684 0.000000\n4.483077 0.000000 4.706255\nCa Mg\n1 5\ndirect\n0.500000 0.500000 0.500000 Ca\n0.328824 0.000000 0.671176 Mg\n0.834117 0.834117 0.834117 Mg\n0.000000 0.671176 0.328824 Mg\n0.671176 0.328824 0.000000 Mg\n0.165883 0.165883 0.165883 Mg\n",
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"volume": 155.85056194956584,
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"updated_at": "2021-11-28T01:35:00.349000Z",
"spacegroup": 155
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{
"id": "mp-1080812",
"created_at": "2022-09-04T14:40:58.059339Z",
"structure_string": "Tm1 Sb1 Pb2 O6\n1.0\n5.072575 -2.953230 0.000000\n5.072575 2.953230 0.000000\n3.353218 0.000000 4.817521\nTm Sb Pb O\n1 1 2 6\ndirect\n0.000000 0.000000 0.000000 Tm\n0.500000 0.500000 0.500000 Sb\n0.250358 0.250358 0.250358 Pb\n0.749642 0.749642 0.749642 Pb\n0.673808 0.801503 0.265281 O\n0.265281 0.673808 0.801503 O\n0.801503 0.265281 0.673808 O\n0.326192 0.198497 0.734719 O\n0.734719 0.326192 0.198497 O\n0.198497 0.734719 0.326192 O\n",
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"formula_full": "Tm1 Sb1 Pb2 O6",
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{
"id": "mp-1226225",
"created_at": "2022-09-04T14:40:58.060290Z",
"structure_string": "Cr2 B2 W2\n1.0\n2.718591 -2.718591 -2.292135\n-2.681525 -2.681525 2.292135\n-2.681525 -2.681525 -2.292135\nCr B W\n2 2 2\ndirect\n0.500000 0.328934 0.828934 Cr\n0.500000 0.671066 0.171066 Cr\n0.000000 0.250000 0.750000 B\n0.000000 0.750000 0.250000 B\n0.168601 0.834301 0.665699 W\n0.831399 0.165699 0.334301 W\n",
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{
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"structure_string": "Al1 Cl3\n1.0\n1.832331 -3.173690 0.000000\n1.832331 3.173690 0.000000\n0.000000 0.000000 7.072989\nAl Cl\n1 3\ndirect\n0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Cl\n0.333333 0.666667 0.323095 Cl\n0.666667 0.333333 0.676905 Cl\n",
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{
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{
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"structure_string": "Mg4 B8 H31\n1.0\n8.252427 0.000145 -0.060719\n0.000153 8.282907 0.001026\n0.004900 0.001252 10.152157\nMg B H\n4 8 31\ndirect\n0.882937 0.509650 0.253846 Mg\n0.385745 0.990299 0.751980 Mg\n0.887580 0.005955 0.006704 Mg\n0.385321 0.493762 0.501954 Mg\n0.386014 0.717926 0.657205 B\n0.112361 0.994496 0.849483 B\n0.654160 0.994728 0.856240 B\n0.884431 0.782435 0.161818 B\n0.882838 0.244779 0.148083 B\n0.152459 0.503754 0.353209 B\n0.614725 0.505266 0.352229 B\n0.386173 0.255425 0.644581 B\n0.724122 0.121826 0.880319 H\n0.885646 0.760823 0.281431 H\n0.758532 0.172203 0.119357 H\n0.134012 0.511128 0.233253 H\n0.541018 0.627620 0.383309 H\n0.260898 0.326851 0.616445 H\n0.383455 0.842375 0.591453 H\n0.639294 0.987423 0.736101 H\n0.115672 0.989408 0.729212 H\n0.883396 0.258884 0.268524 H\n0.010131 0.854244 0.136609 H\n0.544004 0.378273 0.374468 H\n0.225309 0.626506 0.385246 H\n0.511186 0.646249 0.630186 H\n0.388084 0.242361 0.765208 H\n0.087865 0.870085 0.908274 H\n0.726044 0.872257 0.890364 H\n0.760194 0.857355 0.136748 H\n0.881067 0.372084 0.086170 H\n0.091285 0.124249 0.900989 H\n0.525573 0.997360 0.917707 H\n0.008959 0.175357 0.120216 H\n0.882274 0.659157 0.094719 H\n0.027162 0.500298 0.417362 H\n0.631526 0.511886 0.232217 H\n0.511356 0.325360 0.614814 H\n0.261192 0.643923 0.632166 H\n0.224432 0.377202 0.375077 H\n0.740697 0.503518 0.416735 H\n0.388021 0.737864 0.777118 H\n0.384290 0.127396 0.583668 H\n",
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"formula_full": "Mg4 B8 H31",
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{
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"structure_string": "Ba1 Nd1 Fe2 O6\n1.0\n0.000000 3.964733 3.964733\n3.964733 0.000000 3.964733\n3.964733 3.964733 0.000000\nBa Nd Fe O\n1 1 2 6\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Nd\n0.750000 0.750000 0.750000 Fe\n0.250000 0.250000 0.250000 Fe\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n",
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"id": "mp-1182818",
"created_at": "2022-09-04T14:40:56.358791Z",
"structure_string": "Bi8 W4 O24\n1.0\n15.670267 0.000000 0.000000\n0.000000 10.464794 0.000000\n0.000000 0.000000 3.690154\nBi W O\n8 4 24\ndirect\n0.896067 0.366205 0.010512 Bi\n0.103933 0.866205 0.989488 Bi\n0.603933 0.866205 0.010512 Bi\n0.176114 0.461034 0.976659 Bi\n0.396067 0.366205 0.989488 Bi\n0.676114 0.461034 0.023341 Bi\n0.323886 0.961034 0.976659 Bi\n0.823886 0.961034 0.023341 Bi\n0.945309 0.674714 0.516429 W\n0.445309 0.674714 0.483571 W\n0.554691 0.174714 0.516429 W\n0.054691 0.174714 0.483571 W\n0.606943 0.342571 0.529598 O\n0.531371 0.107363 0.014970 O\n0.766810 0.318557 0.033770 O\n0.106943 0.342571 0.470402 O\n0.233189 0.818557 0.966230 O\n0.249760 0.053032 0.472137 O\n0.393057 0.842571 0.470402 O\n0.750240 0.553032 0.527863 O\n0.570063 0.745702 0.506739 O\n0.656306 0.029522 0.530854 O\n0.070063 0.745702 0.493261 O\n0.468629 0.607363 0.985030 O\n0.156306 0.029522 0.469146 O\n0.250240 0.553032 0.472137 O\n0.893057 0.842571 0.529598 O\n0.343694 0.529522 0.469146 O\n0.031371 0.107363 0.985030 O\n0.266811 0.318557 0.966230 O\n0.843694 0.529522 0.530854 O\n0.968629 0.607363 0.014970 O\n0.749760 0.053032 0.527863 O\n0.929937 0.245702 0.506739 O\n0.733190 0.818557 0.033770 O\n0.429937 0.245702 0.493261 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Bi",
"W",
"O"
],
"chemical_system": "Bi-O-W",
"density": 7.659258733839578,
"density_atomic": 0.0594909535400014,
"volume": 605.1340221970689,
"volume_molar": 10.122784056488094,
"formula_full": "Bi8 W4 O24",
"formula_reduced": "Bi2WO6",
"formula_anonymous": "AB2C6",
"energy": -246.4777279,
"energy_per_atom": -6.846603552777777,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -217.5657279,
"band_gap": 0.5579999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0000087,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.659000Z",
"spacegroup": 29
}
]
}