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{
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{
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{
"id": "mp-1203765",
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"structure_string": "Tb12 Ga42 Co14\n1.0\n16.692292 0.000000 0.000000\n0.000000 16.692292 0.000000\n0.000000 0.000000 4.144312\nTb Ga Co\n12 42 14\ndirect\n0.107294 0.607294 0.500000 Tb\n0.892706 0.392706 0.500000 Tb\n0.392706 0.107294 0.500000 Tb\n0.607294 0.892706 0.500000 Tb\n0.657776 0.586841 0.000000 Tb\n0.342224 0.413159 0.000000 Tb\n0.842224 0.086841 0.000000 Tb\n0.157776 0.913159 0.000000 Tb\n0.586841 0.342224 0.000000 Tb\n0.413159 0.657776 0.000000 Tb\n0.086841 0.157776 0.000000 Tb\n0.913159 0.842224 0.000000 Tb\n0.000000 0.500000 0.000000 Ga\n0.500000 0.000000 0.000000 Ga\n0.320455 0.820455 0.000000 Ga\n0.679545 0.179545 0.000000 Ga\n0.179545 0.320455 0.000000 Ga\n0.820455 0.679545 0.000000 Ga\n0.425495 0.925495 0.500000 Ga\n0.574505 0.074505 0.500000 Ga\n0.074505 0.425495 0.500000 Ga\n0.925495 0.574505 0.500000 Ga\n0.575378 0.758396 0.000000 Ga\n0.424622 0.241604 0.000000 Ga\n0.924622 0.258396 0.000000 Ga\n0.075378 0.741604 0.000000 Ga\n0.758396 0.424622 0.000000 Ga\n0.241604 0.575378 0.000000 Ga\n0.258396 0.075378 0.000000 Ga\n0.741604 0.924622 0.000000 Ga\n0.531670 0.608403 0.500000 Ga\n0.468330 0.391597 0.500000 Ga\n0.968330 0.108403 0.500000 Ga\n0.031670 0.891597 0.500000 Ga\n0.608403 0.468330 0.500000 Ga\n0.391597 0.531670 0.500000 Ga\n0.108403 0.031670 0.500000 Ga\n0.891597 0.968330 0.500000 Ga\n0.678420 0.710597 0.500000 Ga\n0.321580 0.289403 0.500000 Ga\n0.821580 0.210597 0.500000 Ga\n0.178420 0.789403 0.500000 Ga\n0.710597 0.321580 0.500000 Ga\n0.289403 0.678420 0.500000 Ga\n0.210597 0.178420 0.500000 Ga\n0.789403 0.821580 0.500000 Ga\n0.772620 0.542764 0.500000 Ga\n0.227380 0.457236 0.500000 Ga\n0.727380 0.042764 0.500000 Ga\n0.272620 0.957236 0.500000 Ga\n0.542764 0.227380 0.500000 Ga\n0.457236 0.772620 0.500000 Ga\n0.042764 0.272620 0.500000 Ga\n0.957236 0.727380 0.500000 Ga\n0.218851 0.718851 0.000000 Co\n0.781149 0.281149 0.000000 Co\n0.281149 0.218851 0.000000 Co\n0.718851 0.781149 0.000000 Co\n0.963975 0.647640 0.000000 Co\n0.036025 0.352360 0.000000 Co\n0.536025 0.147640 0.000000 Co\n0.463975 0.852360 0.000000 Co\n0.647640 0.036025 0.000000 Co\n0.352360 0.963975 0.000000 Co\n0.147640 0.463975 0.000000 Co\n0.852360 0.536025 0.000000 Co\n0.500000 0.500000 0.000000 Co\n0.000000 0.000000 0.000000 Co\n",
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{
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"created_at": "2022-09-04T14:42:24.671138Z",
"structure_string": "Mn2 Cu2 Se4 O12\n1.0\n0.000008 -0.123565 5.306197\n6.154339 0.000152 0.000011\n0.000189 7.664503 -0.179900\nMn Cu Se O\n2 2 4 12\ndirect\n0.000106 0.499926 0.499781 Mn\n0.499469 0.999908 0.000056 Mn\n0.999919 0.499865 0.999974 Cu\n0.500068 0.000142 0.500091 Cu\n0.504004 0.535705 0.246469 Se\n0.996063 0.035707 0.253494 Se\n0.496091 0.464305 0.753570 Se\n0.003920 0.964323 0.746450 Se\n0.612156 0.693329 0.078927 O\n0.887881 0.193319 0.421089 O\n0.387929 0.306653 0.921101 O\n0.112115 0.806612 0.578926 O\n0.389496 0.305289 0.574383 O\n0.110600 0.805343 0.925637 O\n0.610586 0.694723 0.425621 O\n0.889512 0.194765 0.074398 O\n0.172387 0.573060 0.238094 O\n0.327693 0.073028 0.261950 O\n0.827672 0.427004 0.761899 O\n0.672333 0.926996 0.738093 O\n",
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"id": "mp-1229184",
"created_at": "2022-09-04T14:42:24.708946Z",
"structure_string": "Ag4 Hg6 P8 Br6\n1.0\n-5.769889 3.331247 5.953456\n-0.177134 -6.226304 5.530314\n5.303570 3.266554 5.530314\nAg Hg P Br\n4 6 8 6\ndirect\n0.512522 0.508485 0.988305 Ag\n0.487478 0.011695 0.491515 Ag\n0.681230 0.658648 0.647775 Ag\n0.318770 0.352225 0.341352 Ag\n0.770032 0.765609 0.133991 Hg\n0.768473 0.129949 0.764669 Hg\n0.118226 0.751696 0.752558 Hg\n0.231527 0.235331 0.870051 Hg\n0.229968 0.866009 0.234391 Hg\n0.881774 0.247442 0.248304 Hg\n0.936468 0.936031 0.935401 P\n0.063532 0.064599 0.063969 P\n0.577960 0.580654 0.253637 P\n0.578685 0.254006 0.580683 P\n0.281872 0.562511 0.561943 P\n0.421315 0.419317 0.745994 P\n0.422040 0.746363 0.419346 P\n0.718128 0.438057 0.437489 P\n0.461104 0.857978 0.851680 Br\n0.857915 0.868930 0.455359 Br\n0.857277 0.460017 0.863313 Br\n0.538896 0.148320 0.142022 Br\n0.142723 0.136687 0.539983 Br\n0.142085 0.544641 0.131070 Br\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Ag",
"Hg",
"P",
"Br"
],
"chemical_system": "Ag-Br-Hg-P",
"density": 6.570153484316474,
"density_atomic": 0.040199074029371194,
"volume": 597.0286773885526,
"volume_molar": 14.980794720793721,
"formula_full": "Ag4 Hg6 P8 Br6",
"formula_reduced": "Ag2Hg3P4Br3",
"formula_anonymous": "A2B3C3D4",
"energy": -74.57998504999999,
"energy_per_atom": -3.107499377083333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.37598505,
"band_gap": 0.8896000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004591,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:48.166000Z",
"spacegroup": 5
},
{
"id": "mp-1211854",
"created_at": "2022-09-04T14:42:24.719398Z",
"structure_string": "La4 Mo4 O20\n1.0\n13.049618 0.000000 0.000000\n0.000000 5.585520 0.000000\n0.000000 3.117880 6.567234\nLa Mo O\n4 4 20\ndirect\n0.562864 0.654689 0.216743 La\n0.437136 0.345311 0.783257 La\n0.062864 0.345311 0.283257 La\n0.937136 0.654689 0.716743 La\n0.865690 0.921916 0.142012 Mo\n0.134310 0.078084 0.857988 Mo\n0.365690 0.078084 0.357988 Mo\n0.634310 0.921916 0.642012 Mo\n0.946538 0.464072 0.481670 O\n0.053462 0.535928 0.518330 O\n0.446538 0.535928 0.018330 O\n0.553462 0.464072 0.981670 O\n0.427544 0.990606 0.168303 O\n0.572456 0.009394 0.831697 O\n0.927544 0.009394 0.331697 O\n0.072456 0.990606 0.668303 O\n0.938715 0.715201 0.046438 O\n0.061285 0.284799 0.953562 O\n0.438715 0.284799 0.453562 O\n0.561285 0.715201 0.546438 O\n0.741745 0.785596 0.226918 O\n0.258255 0.214404 0.773082 O\n0.241745 0.214404 0.273082 O\n0.758255 0.785596 0.726918 O\n0.155461 0.774078 0.072327 O\n0.844539 0.225922 0.927673 O\n0.655461 0.225922 0.427673 O\n0.344539 0.774078 0.572327 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"La",
"Mo",
"O"
],
"chemical_system": "La-Mo-O",
"density": 4.3687631319184765,
"density_atomic": 0.058494378396988234,
"volume": 478.67847761318666,
"volume_molar": 10.295247039175424,
"formula_full": "La4 Mo4 O20",
"formula_reduced": "LaMoO5",
"formula_anonymous": "ABC5",
"energy": -231.88938217,
"energy_per_atom": -8.281763648928571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -209.78138217,
"band_gap": 2.3042,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003492,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.744000Z",
"spacegroup": 14
}
]
}