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{
"id": "mp-1204878",
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"structure_string": "Nb20 Se80 I6\n1.0\n9.713944 0.000000 0.000000\n0.000000 9.720072 0.000000\n0.000000 1.262725 32.358345\nNb Se I\n20 80 6\ndirect\n0.501214 0.000000 0.250000 Nb\n0.498786 0.000000 0.750000 Nb\n0.000903 0.500000 0.250000 Nb\n0.999097 0.500000 0.750000 Nb\n0.500456 0.000128 0.451801 Nb\n0.500456 0.999872 0.048199 Nb\n0.499544 0.999872 0.548199 Nb\n0.499544 0.000128 0.951801 Nb\n0.000171 0.500104 0.450942 Nb\n0.000171 0.499896 0.049058 Nb\n0.999829 0.499896 0.549058 Nb\n0.999829 0.500104 0.950942 Nb\n0.501019 0.999282 0.348510 Nb\n0.501019 0.000718 0.151490 Nb\n0.498981 0.000718 0.651490 Nb\n0.498981 0.999282 0.848510 Nb\n0.000583 0.500329 0.349168 Nb\n0.000583 0.499671 0.150832 Nb\n0.999417 0.499671 0.650832 Nb\n0.999417 0.500329 0.849168 Nb\n0.318768 0.125456 0.401662 Se\n0.318768 0.874544 0.098338 Se\n0.681232 0.874544 0.598338 Se\n0.681232 0.125456 0.901662 Se\n0.682552 0.874894 0.404785 Se\n0.682552 0.125106 0.095215 Se\n0.317448 0.125106 0.595215 Se\n0.317448 0.874894 0.904785 Se\n0.875551 0.318115 0.404973 Se\n0.875551 0.681885 0.095027 Se\n0.124449 0.681885 0.595027 Se\n0.124449 0.318115 0.904973 Se\n0.125581 0.682606 0.401234 Se\n0.125581 0.317394 0.098766 Se\n0.874419 0.317394 0.598766 Se\n0.874419 0.682606 0.901234 Se\n0.380593 0.188775 0.294192 Se\n0.380593 0.811225 0.205808 Se\n0.619407 0.811225 0.705808 Se\n0.619407 0.188775 0.794192 Se\n0.621977 0.189734 0.201726 Se\n0.621977 0.810266 0.298274 Se\n0.378023 0.810266 0.798274 Se\n0.378023 0.189734 0.701726 Se\n0.811787 0.379638 0.297486 Se\n0.811787 0.620362 0.202514 Se\n0.188213 0.620362 0.702514 Se\n0.188213 0.379638 0.797486 Se\n0.189806 0.619636 0.294949 Se\n0.189806 0.380364 0.205051 Se\n0.810194 0.380364 0.705051 Se\n0.810194 0.619636 0.794949 Se\n0.718380 0.035538 0.302032 Se\n0.718380 0.964462 0.197968 Se\n0.281620 0.964462 0.697968 Se\n0.281620 0.035538 0.802032 Se\n0.284124 0.037199 0.197222 Se\n0.284124 0.962801 0.302778 Se\n0.715876 0.962801 0.802778 Se\n0.715876 0.037199 0.697222 Se\n0.964263 0.717124 0.299933 Se\n0.964263 0.282876 0.200067 Se\n0.035737 0.282876 0.700067 Se\n0.035737 0.717124 0.799933 Se\n0.037740 0.283280 0.305252 Se\n0.037740 0.716720 0.194748 Se\n0.962260 0.716720 0.694748 Se\n0.962260 0.283280 0.805252 Se\n0.550836 0.211014 0.394107 Se\n0.550836 0.788986 0.105893 Se\n0.449164 0.788986 0.605893 Se\n0.449164 0.211014 0.894107 Se\n0.451156 0.787971 0.399246 Se\n0.451156 0.212029 0.100754 Se\n0.548844 0.212029 0.600754 Se\n0.548844 0.787971 0.899246 Se\n0.788167 0.550658 0.396163 Se\n0.788167 0.449342 0.103837 Se\n0.211833 0.449342 0.603837 Se\n0.211833 0.550658 0.896163 Se\n0.213083 0.450542 0.397348 Se\n0.213083 0.549458 0.102652 Se\n0.786917 0.549458 0.602652 Se\n0.786917 0.450542 0.897348 Se\n0.696299 0.107184 0.499029 Se\n0.696299 0.892816 0.000971 Se\n0.303701 0.892816 0.500971 Se\n0.303701 0.107184 0.999029 Se\n0.893479 0.696081 0.497669 Se\n0.893479 0.303919 0.002331 Se\n0.106521 0.303919 0.502331 Se\n0.106521 0.696081 0.997669 Se\n0.480926 0.221573 0.497339 Se\n0.480926 0.778427 0.002661 Se\n0.519074 0.778427 0.502661 Se\n0.519074 0.221573 0.997339 Se\n0.779589 0.480137 0.500197 Se\n0.779589 0.519863 0.999803 Se\n0.220411 0.519863 0.499803 Se\n0.220411 0.480137 0.000197 Se\n0.002929 0.000909 0.421509 I\n0.002929 0.999091 0.078491 I\n0.997071 0.999091 0.578491 I\n0.997071 0.000909 0.921509 I\n0.504194 0.500000 0.250000 I\n0.495806 0.500000 0.750000 I\n",
"nsites": 106,
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"elements": [
"Nb",
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"I"
],
"chemical_system": "I-Nb-Se",
"density": 4.856888168029956,
"density_atomic": 0.034694008998779696,
"volume": 3055.2825418281404,
"volume_molar": 17.35786936647137,
"formula_full": "Nb20 Se80 I6",
"formula_reduced": "Nb10Se40I3",
"formula_anonymous": "A3B10C40",
"energy": -590.47402588,
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"updated_at": "2021-11-28T01:35:08.662000Z",
"spacegroup": 13
},
{
"id": "mp-648157",
"created_at": "2022-09-04T14:40:11.113057Z",
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"elements": [
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"density": 3.675110276392419,
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"volume": 3053.6217293704667,
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"energy": -1538.38852172,
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"updated_at": "2021-11-28T01:34:50.414000Z",
"spacegroup": 62
},
{
"id": "mp-704255",
"created_at": "2022-09-04T14:40:19.259110Z",
"structure_string": "Mn8 Fe12 Sn8 C76 O76\n1.0\n9.578929 0.000000 -1.014761\n0.000000 11.411487 0.000000\n0.001511 0.000000 27.928081\nMn Fe Sn C O\n8 12 8 76 76\ndirect\n0.282526 0.055680 0.583691 Mn\n0.217474 0.555680 0.916309 Mn\n0.753899 0.425945 0.661460 Mn\n0.246101 0.574055 0.338540 Mn\n0.746101 0.925945 0.838540 Mn\n0.782526 0.444320 0.083691 Mn\n0.717474 0.944320 0.416309 Mn\n0.253899 0.074055 0.161460 Mn\n0.104640 0.178760 0.373118 Fe\n0.912852 0.342619 0.414387 Fe\n0.587148 0.842619 0.085613 Fe\n0.895360 0.821240 0.626882 Fe\n0.872183 0.272094 0.317303 Fe\n0.372183 0.227906 0.817303 Fe\n0.127817 0.727906 0.682697 Fe\n0.604640 0.321240 0.873118 Fe\n0.627817 0.772094 0.182697 Fe\n0.412852 0.157381 0.914387 Fe\n0.395360 0.678760 0.126882 Fe\n0.087148 0.657381 0.585613 Fe\n0.916255 0.601903 0.644603 Sn\n0.583745 0.101903 0.855397 Sn\n0.146382 0.868380 0.610586 Sn\n0.646382 0.631620 0.110586 Sn\n0.083745 0.398097 0.355397 Sn\n0.353618 0.368380 0.889414 Sn\n0.853618 0.131620 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}
]
}