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{
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{
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{
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"structure_string": "Co4 Se4 O20\n1.0\n8.477453 0.000000 0.000000\n0.000000 6.778144 0.000000\n0.000000 5.821166 6.940692\nCo Se O\n4 4 20\ndirect\n0.846898 0.816140 0.027243 Co\n0.153102 0.183860 0.972757 Co\n0.346898 0.183860 0.472757 Co\n0.653102 0.816140 0.527243 Co\n0.371522 0.774886 0.318447 Se\n0.628478 0.225114 0.681553 Se\n0.871522 0.225114 0.181553 Se\n0.128478 0.774886 0.818447 Se\n0.817043 0.539609 0.001256 O\n0.182957 0.460391 0.998744 O\n0.317043 0.460391 0.498744 O\n0.682957 0.539609 0.501256 O\n0.425372 0.846482 0.468647 O\n0.574628 0.153518 0.531353 O\n0.925372 0.153518 0.031353 O\n0.074628 0.846482 0.968647 O\n0.186025 0.923081 0.242237 O\n0.813975 0.076919 0.757763 O\n0.686025 0.076919 0.257763 O\n0.313975 0.923081 0.742237 O\n0.903649 0.608266 0.262389 O\n0.096351 0.391734 0.737611 O\n0.403649 0.391734 0.237611 O\n0.596351 0.608266 0.762389 O\n0.662470 0.827230 0.085846 O\n0.337530 0.172770 0.914154 O\n0.162470 0.172770 0.414154 O\n0.837530 0.827230 0.585846 O\n",
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{
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"structure_string": "Ho4 S6 O24\n1.0\n8.341249 -4.617106 0.000000\n8.341249 4.617106 0.000000\n5.785557 0.000000 7.577693\nHo S O\n4 6 24\ndirect\n0.143916 0.143916 0.143916 Ho\n0.856084 0.856084 0.856084 Ho\n0.643916 0.643916 0.643916 Ho\n0.356084 0.356084 0.356084 Ho\n0.250000 0.537431 0.962569 S\n0.462569 0.037431 0.750000 S\n0.037431 0.750000 0.462569 S\n0.962569 0.250000 0.537431 S\n0.537431 0.962569 0.250000 S\n0.750000 0.462569 0.037431 S\n0.406970 0.564331 0.803374 O\n0.274500 0.508717 0.118235 O\n0.491283 0.881765 0.725500 O\n0.196626 0.593030 0.435669 O\n0.093030 0.696626 0.935669 O\n0.381765 0.991283 0.225500 O\n0.008717 0.774500 0.618235 O\n0.303374 0.064331 0.906970 O\n0.435669 0.196626 0.593030 O\n0.064331 0.906970 0.303374 O\n0.881765 0.725500 0.491283 O\n0.774500 0.618235 0.008717 O\n0.225500 0.381765 0.991283 O\n0.118235 0.274500 0.508717 O\n0.935669 0.093030 0.696626 O\n0.564331 0.803374 0.406970 O\n0.696626 0.935669 0.093030 O\n0.991283 0.225500 0.381765 O\n0.618235 0.008717 0.774500 O\n0.906970 0.303374 0.064331 O\n0.803374 0.406970 0.564331 O\n0.508717 0.118235 0.274500 O\n0.725500 0.491283 0.881765 O\n0.593030 0.435669 0.196626 O\n",
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{
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"created_at": "2022-09-04T14:41:58.143265Z",
"structure_string": "Te4 Mo1 W3 Se2 S2\n1.0\n1.699233 -2.943157 0.000000\n1.699233 2.943157 0.000000\n0.000000 0.000000 38.662806\nTe Mo W Se S\n4 1 3 2 2\ndirect\n0.000000 0.000000 0.330479 Te\n0.000000 0.000000 0.706202 Te\n0.000000 0.000000 0.233136 Te\n0.000000 0.000000 0.608842 Te\n0.000000 0.000000 0.093916 Mo\n0.000000 0.000000 0.469658 W\n0.333333 0.666667 0.281815 W\n0.333333 0.666667 0.657539 W\n0.333333 0.666667 0.051311 Se\n0.333333 0.666667 0.136535 Se\n0.333333 0.666667 0.430673 S\n0.333333 0.666667 0.508641 S\n",
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{
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{
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"id": "mp-559348",
"created_at": "2022-09-04T14:41:54.738343Z",
"structure_string": "Ba2 Zr2 B4 O12\n1.0\n11.661451 -2.611625 0.000000\n11.661451 2.611625 0.000000\n11.076568 0.000000 4.485495\nBa Zr B O\n2 2 4 12\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.000000 0.000000 0.000000 Zr\n0.500000 0.500000 0.500000 Zr\n0.631111 0.631111 0.631111 B\n0.868889 0.868889 0.868889 B\n0.368889 0.368889 0.368889 B\n0.131111 0.131111 0.131111 B\n0.336724 0.832074 0.221924 O\n0.332074 0.836724 0.721924 O\n0.163276 0.278076 0.667926 O\n0.721924 0.332074 0.836724 O\n0.663276 0.167926 0.778076 O\n0.278076 0.667926 0.163276 O\n0.667926 0.163276 0.278076 O\n0.832074 0.221924 0.336724 O\n0.167926 0.778076 0.663276 O\n0.778076 0.663276 0.167926 O\n0.221924 0.336724 0.832074 O\n0.836724 0.721924 0.332074 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ba",
"Zr",
"B",
"O"
],
"chemical_system": "B-Ba-O-Zr",
"density": 4.207886207795363,
"density_atomic": 0.07320255069963844,
"volume": 273.21452338543696,
"volume_molar": 8.226681587517065,
"formula_full": "Ba2 Zr2 B4 O12",
"formula_reduced": "BaZr(BO3)2",
"formula_anonymous": "ABC2D6",
"energy": -173.71958642000004,
"energy_per_atom": -8.685979321000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -165.47558642,
"band_gap": 4.1173,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0007084,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:34.622000Z",
"spacegroup": 167
},
{
"id": "mp-6494",
"created_at": "2022-09-04T14:42:00.740769Z",
"structure_string": "K2 Ca1 C2 O6\n1.0\n6.389490 -2.721608 0.000000\n6.389490 2.721608 0.000000\n5.230219 0.000000 4.569195\nK Ca C O\n2 1 2 6\ndirect\n0.210022 0.210022 0.210022 K\n0.789978 0.789978 0.789978 K\n0.000000 0.000000 0.000000 Ca\n0.589113 0.589113 0.589113 C\n0.410887 0.410887 0.410887 C\n0.273371 0.687556 0.273371 O\n0.273371 0.273371 0.687556 O\n0.687556 0.273371 0.273371 O\n0.312444 0.726629 0.726629 O\n0.726629 0.726629 0.312444 O\n0.726629 0.312444 0.726629 O\n",
"nsites": 11,
"nelements": 4,
"elements": [
"K",
"Ca",
"C",
"O"
],
"chemical_system": "C-Ca-K-O",
"density": 2.4899913170395007,
"density_atomic": 0.06921994166968314,
"volume": 158.91374269703792,
"volume_molar": 8.700008429272584,
"formula_full": "K2 Ca1 C2 O6",
"formula_reduced": "K2Ca(CO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -78.70435455,
"energy_per_atom": -7.154941322727273,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -74.58235455,
"band_gap": 4.353400000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:30.771000Z",
"spacegroup": 166
}
]
}