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{
"id": "mp-21492",
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{
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"structure_string": "Sb4 O4 F12\n1.0\n5.588086 0.000000 0.000000\n0.000000 7.501812 0.000000\n0.000000 3.662738 8.748604\nSb O F\n4 4 12\ndirect\n0.074799 0.689751 0.506147 Sb\n0.574799 0.310249 0.993853 Sb\n0.425201 0.689751 0.006147 Sb\n0.925201 0.310249 0.493853 Sb\n0.274357 0.462653 0.990366 O\n0.774357 0.537347 0.509634 O\n0.225643 0.462653 0.490366 O\n0.725643 0.537347 0.009634 O\n0.533425 0.905191 0.837098 F\n0.966575 0.905191 0.337098 F\n0.363483 0.820834 0.509610 F\n0.990747 0.697861 0.696702 F\n0.136517 0.820834 0.009610 F\n0.509253 0.697861 0.196702 F\n0.490747 0.302139 0.803298 F\n0.863483 0.179166 0.990390 F\n0.009253 0.302139 0.303298 F\n0.636517 0.179166 0.490390 F\n0.033425 0.094809 0.662902 F\n0.466575 0.094809 0.162902 F\n",
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},
{
"id": "mp-8109",
"created_at": "2022-09-04T14:39:24.164599Z",
"structure_string": "Eu2 B8 O14\n1.0\n4.278749 0.000000 0.000000\n0.000000 4.472360 0.000000\n0.000000 0.000000 10.842452\nEu B O\n2 8 14\ndirect\n0.510346 0.209653 0.500000 Eu\n0.010346 0.790347 0.000000 Eu\n0.505646 0.822559 0.251131 B\n0.005646 0.177441 0.248869 B\n0.531458 0.325947 0.121615 B\n0.031458 0.674053 0.378385 B\n0.031458 0.674053 0.621615 B\n0.531458 0.325947 0.878385 B\n0.005646 0.177441 0.751131 B\n0.505646 0.822559 0.748869 B\n0.461101 0.642059 0.142222 O\n0.365894 0.729388 0.635697 O\n0.865894 0.270612 0.864303 O\n0.865894 0.270612 0.135697 O\n0.861792 0.869454 0.721025 O\n0.361792 0.130546 0.778975 O\n0.361792 0.130546 0.221025 O\n0.861792 0.869454 0.278975 O\n0.961101 0.357941 0.642222 O\n0.461101 0.642059 0.857778 O\n0.924871 0.768851 0.500000 O\n0.424871 0.231149 0.000000 O\n0.365894 0.729388 0.364303 O\n0.961101 0.357941 0.357778 O\n",
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"elements": [
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"density": 4.917276202216494,
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"volume": 207.4823094452296,
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"formula_full": "Eu2 B8 O14",
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"updated_at": "2021-11-28T01:34:29.697000Z",
"spacegroup": 31
},
{
"id": "mp-1185502",
"created_at": "2022-09-04T14:39:24.166396Z",
"structure_string": "Lu1 Mg3\n1.0\n0.000000 3.630186 3.630186\n3.630186 0.000000 3.630186\n3.630186 3.630186 0.000000\nLu Mg\n1 3\ndirect\n0.000000 0.000000 0.000000 Lu\n0.500000 0.500000 0.500000 Mg\n0.750000 0.750000 0.750000 Mg\n0.250000 0.250000 0.250000 Mg\n",
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},
{
"id": "mp-1225068",
"created_at": "2022-09-04T14:39:24.173871Z",
"structure_string": "Ga6 Cu6 Te8 Se4\n1.0\n-0.003998 0.000000 -7.253312\n0.000000 -8.487180 0.000000\n-10.258997 -4.243590 0.103924\nGa Cu Te Se\n6 6 8 4\ndirect\n0.351051 0.527091 0.677467 Ga\n0.851051 0.795441 0.677467 Ga\n0.162423 0.456886 0.330658 Ga\n0.662423 0.212456 0.330658 Ga\n0.495790 0.110644 0.997501 Ga\n0.995790 0.891855 0.997501 Ga\n0.019131 0.362221 0.005736 Cu\n0.519131 0.632043 0.005736 Cu\n0.824747 0.270219 0.674314 Cu\n0.324747 0.055466 0.674314 Cu\n0.667631 0.723302 0.321800 Cu\n0.167631 0.954898 0.321800 Cu\n0.822452 0.424473 0.421926 Te\n0.322452 0.153601 0.421926 Te\n0.341015 0.667139 0.416048 Te\n0.841015 0.916812 0.416048 Te\n0.001502 0.482509 0.755510 Te\n0.501502 0.761981 0.755510 Te\n0.674936 0.335389 0.073294 Te\n0.174936 0.591316 0.073294 Te\n0.505794 0.238646 0.754051 Se\n0.005794 0.007304 0.754051 Se\n0.172529 0.080808 0.083695 Se\n0.672529 0.835497 0.083695 Se\n",
"nsites": 24,
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"formula_full": "Ga6 Cu6 Te8 Se4",
"formula_reduced": "Ga3Cu3(Te2Se)2",
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"spacegroup": 9
},
{
"id": "mp-1046617",
"created_at": "2022-09-04T14:39:24.180655Z",
"structure_string": "Sr4 Mn2 S2 O6\n1.0\n4.003965 0.000000 0.000000\n0.000000 4.003965 0.000000\n0.000000 0.000000 14.596091\nSr Mn S O\n4 2 2 6\ndirect\n0.500000 0.000000 0.164453 Sr\n0.000000 0.500000 0.835547 Sr\n0.500000 0.000000 0.408591 Sr\n0.000000 0.500000 0.591409 Sr\n0.000000 0.500000 0.292146 Mn\n0.500000 0.000000 0.707854 Mn\n0.000000 0.500000 0.117298 S\n0.500000 0.000000 0.882702 S\n0.500000 0.500000 0.287486 O\n0.000000 0.000000 0.287486 O\n0.000000 0.000000 0.712514 O\n0.500000 0.500000 0.712514 O\n0.000000 0.500000 0.424324 O\n0.500000 0.000000 0.575676 O\n",
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],
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"volume": 234.00067347495073,
"volume_molar": 10.065607097149655,
"formula_full": "Sr4 Mn2 S2 O6",
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"formula_anonymous": "ABC2D3",
"energy": -96.50175409,
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"spacegroup": 129
},
{
"id": "mp-1232038",
"created_at": "2022-09-04T14:39:24.182719Z",
"structure_string": "Cu1 Bi1 Se1 O1\n1.0\n4.072426 0.000000 0.000000\n0.000000 3.293795 0.000000\n0.000000 0.000000 6.933608\nCu Bi Se O\n1 1 1 1\ndirect\n0.250000 0.750000 0.542621 Cu\n0.750000 0.750000 0.953424 Bi\n0.750000 0.750000 0.373399 Se\n0.250000 0.750000 0.817912 O\n",
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],
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"density": 6.561159682847026,
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"volume": 93.00558998984229,
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"formula_full": "Cu1 Bi1 Se1 O1",
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"spacegroup": 25
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{
"id": "mp-757030",
"created_at": "2022-09-04T14:39:24.183104Z",
"structure_string": "Li8 Cr8 P8 O32\n1.0\n10.757521 0.000000 0.000000\n0.000000 5.885723 0.000000\n0.000000 0.303202 10.046405\nLi Cr P O\n8 8 8 32\ndirect\n0.861915 0.884302 0.898740 Li\n0.638085 0.884302 0.398740 Li\n0.345429 0.602543 0.644855 Li\n0.154571 0.602543 0.144855 Li\n0.845429 0.397457 0.855145 Li\n0.654571 0.397457 0.355145 Li\n0.361915 0.115698 0.601260 Li\n0.138085 0.115698 0.101260 Li\n0.096377 0.868200 0.722323 Cr\n0.403623 0.868200 0.222323 Cr\n0.627013 0.658486 0.980836 Cr\n0.872987 0.658486 0.480836 Cr\n0.127013 0.341514 0.519164 Cr\n0.372987 0.341514 0.019164 Cr\n0.596377 0.131800 0.777677 Cr\n0.903623 0.131800 0.277677 Cr\n0.354926 0.874330 0.906887 P\n0.145074 0.874330 0.406887 P\n0.607589 0.627785 0.657656 P\n0.892411 0.627785 0.157656 P\n0.107589 0.372215 0.842344 P\n0.392411 0.372215 0.342344 P\n0.854926 0.125670 0.593113 P\n0.645074 0.125670 0.093113 P\n0.215077 0.910396 0.540069 O\n0.927066 0.899697 0.627493 O\n0.284923 0.910396 0.040069 O\n0.572934 0.899697 0.127493 O\n0.270043 0.822871 0.790023 O\n0.528029 0.848204 0.644505 O\n0.229957 0.822871 0.290023 O\n0.971971 0.848204 0.144505 O\n0.445236 0.671300 0.923986 O\n0.693950 0.632050 0.783494 O\n0.054764 0.671300 0.423986 O\n0.689583 0.613446 0.528837 O\n0.019435 0.581750 0.833104 O\n0.806050 0.632050 0.283494 O\n0.810417 0.613446 0.028837 O\n0.480565 0.581750 0.333104 O\n0.519435 0.418250 0.666896 O\n0.189583 0.386554 0.971163 O\n0.193950 0.367950 0.716506 O\n0.980565 0.418250 0.166896 O\n0.310417 0.386554 0.471163 O\n0.945236 0.328700 0.576014 O\n0.306050 0.367950 0.216506 O\n0.554764 0.328700 0.076014 O\n0.028029 0.151796 0.855495 O\n0.770043 0.177129 0.709977 O\n0.471971 0.151796 0.355495 O\n0.729957 0.177129 0.209977 O\n0.427066 0.100303 0.872507 O\n0.715077 0.089604 0.959931 O\n0.072934 0.100303 0.372507 O\n0.784923 0.089604 0.459931 O\n",
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"volume": 636.0960569048264,
"volume_molar": 6.840464270646133,
"formula_full": "Li8 Cr8 P8 O32",
"formula_reduced": "LiCrPO4",
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{
"id": "mp-1222816",
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"structure_string": "Li2 Co1 Ni1 O4\n1.0\n1.487324 4.937438 0.000000\n-1.487324 4.937438 0.000000\n0.000000 1.009634 4.906913\nLi Co Ni O\n2 1 1 4\ndirect\n0.752508 0.752508 0.749598 Li\n0.247492 0.247492 0.250402 Li\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Ni\n0.614006 0.614006 0.152864 O\n0.114615 0.114615 0.617402 O\n0.885385 0.885385 0.382598 O\n0.385994 0.385994 0.847136 O\n",
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{
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"created_at": "2022-09-04T14:39:24.186595Z",
"structure_string": "Mn2 W2 O8\n1.0\n4.885330 -0.024395 0.000000\n-0.120351 5.116692 0.000000\n0.000000 0.000000 5.853408\nMn W O\n2 2 8\ndirect\n0.500000 0.250000 0.673582 Mn\n0.500000 0.750000 0.326422 Mn\n0.000000 0.250000 0.172030 W\n0.000000 0.750000 0.827969 W\n0.746672 0.106968 0.371062 O\n0.253328 0.393032 0.371062 O\n0.253328 0.893032 0.628937 O\n0.746672 0.606968 0.628937 O\n0.790125 0.061366 0.895162 O\n0.209875 0.438634 0.895162 O\n0.209875 0.938634 0.104837 O\n0.790125 0.561366 0.104837 O\n",
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{
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"created_at": "2022-09-04T14:39:24.188982Z",
"structure_string": "Tl16 Ge10 O28\n1.0\n14.057370 -4.885529 0.000000\n14.057370 4.885529 0.000000\n12.359442 0.000000 8.289888\nTl Ge O\n16 10 28\ndirect\n0.340366 0.879220 0.176836 Tl\n0.323164 0.620780 0.159634 Tl\n0.659634 0.120780 0.823164 Tl\n0.676836 0.379220 0.840366 Tl\n0.159634 0.323164 0.620780 Tl\n0.879220 0.176836 0.340366 Tl\n0.840366 0.676836 0.379220 Tl\n0.120780 0.823164 0.659634 Tl\n0.445632 0.445632 0.445632 Tl\n0.054368 0.054368 0.054368 Tl\n0.554368 0.554368 0.554368 Tl\n0.945632 0.945632 0.945632 Tl\n0.620780 0.159634 0.323164 Tl\n0.176836 0.340366 0.879220 Tl\n0.379220 0.840366 0.676836 Tl\n0.823164 0.659634 0.120780 Tl\n0.019818 0.750000 0.480182 Ge\n0.980182 0.250000 0.519818 Ge\n0.703290 0.703290 0.703290 Ge\n0.796710 0.796710 0.796710 Ge\n0.296710 0.296710 0.296710 Ge\n0.203290 0.203290 0.203290 Ge\n0.480182 0.019818 0.750000 Ge\n0.750000 0.480182 0.019818 Ge\n0.519818 0.980182 0.250000 Ge\n0.250000 0.519818 0.980182 Ge\n0.520597 0.844734 0.786575 O\n0.713425 0.655266 0.979403 O\n0.479403 0.155266 0.213425 O\n0.286575 0.344734 0.020597 O\n0.187916 0.576229 0.447569 O\n0.052431 0.923771 0.312084 O\n0.812084 0.423771 0.552431 O\n0.947569 0.076229 0.687916 O\n0.447569 0.187916 0.576229 O\n0.923771 0.312084 0.052431 O\n0.552431 0.812084 0.423771 O\n0.076229 0.687916 0.947569 O\n0.576229 0.447569 0.187916 O\n0.312084 0.052431 0.923771 O\n0.423771 0.552431 0.812084 O\n0.687916 0.947569 0.076229 O\n0.844734 0.786575 0.520597 O\n0.979403 0.713425 0.655266 O\n0.155266 0.213425 0.479403 O\n0.020597 0.286575 0.344734 O\n0.338877 0.338877 0.338877 O\n0.161123 0.161123 0.161123 O\n0.661123 0.661123 0.661123 O\n0.838877 0.838877 0.838877 O\n0.655266 0.979403 0.713425 O\n0.786575 0.520597 0.844734 O\n0.213425 0.479403 0.155266 O\n0.344734 0.020597 0.286575 O\n",
"nsites": 54,
"nelements": 3,
"elements": [
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"Ge",
"O"
],
"chemical_system": "Ge-O-Tl",
"density": 6.481555456282639,
"density_atomic": 0.047424136239093896,
"volume": 1138.6606964806524,
"volume_molar": 12.698472207566898,
"formula_full": "Tl16 Ge10 O28",
"formula_reduced": "Tl8Ge5O14",
"formula_anonymous": "A5B8C14",
"energy": -310.9783882,
"energy_per_atom": -5.758859040740741,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -291.7423882,
"band_gap": 2.1155,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001798,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.582000Z",
"spacegroup": 167
},
{
"id": "mp-1185868",
"created_at": "2022-09-04T14:39:24.189187Z",
"structure_string": "Mg2 Ge6\n1.0\n2.967579 -5.139998 0.000000\n2.967579 5.139998 0.000000\n0.000000 0.000000 5.083529\nMg Ge\n2 6\ndirect\n0.666667 0.333333 0.250000 Mg\n0.333333 0.666667 0.750000 Mg\n0.160698 0.321395 0.250000 Ge\n0.678605 0.839302 0.250000 Ge\n0.160698 0.839302 0.250000 Ge\n0.839302 0.160698 0.750000 Ge\n0.321395 0.160698 0.750000 Ge\n0.839302 0.678605 0.750000 Ge\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Mg",
"Ge"
],
"chemical_system": "Ge-Mg",
"density": 5.187254038389552,
"density_atomic": 0.051585714088728474,
"volume": 155.0816954135759,
"volume_molar": 11.674047488500007,
"formula_full": "Mg2 Ge6",
"formula_reduced": "MgGe3",
"formula_anonymous": "AB3",
"energy": -29.96768077,
"energy_per_atom": -3.74596009625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.96768077,
"band_gap": 0.0,
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"total_magnetization": 0.0009094,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.128000Z",
"spacegroup": 194
}
]
}