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"nelements": 7,
"elements": [
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"volume_molar": 8.144586076803884,
"formula_full": "Er4 H40 C24 S24 N12 O68 F72",
"formula_reduced": "ErH10C6S6N3O17F18",
"formula_anonymous": "AB3C6D6E10F17G18",
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"updated_at": "2021-11-28T01:34:31.291000Z",
"spacegroup": 14
},
{
"id": "mp-559466",
"created_at": "2022-09-04T14:39:16.693384Z",
"structure_string": "Mn4 P12 H48 N4 O28\n1.0\n15.468337 0.000000 0.000000\n0.000000 7.561232 0.000000\n0.000000 4.596294 8.935733\nMn P H N O\n4 12 48 4 28\ndirect\n0.328388 0.992546 0.407175 Mn\n0.171612 0.992546 0.907175 Mn\n0.828388 0.007454 0.092825 Mn\n0.671612 0.007454 0.592825 Mn\n0.349131 0.103981 0.045666 P\n0.650869 0.896019 0.954334 P\n0.170532 0.754664 0.311489 P\n0.670532 0.245336 0.188511 P\n0.429981 0.431079 0.270440 P\n0.829468 0.245336 0.688511 P\n0.849131 0.896019 0.454334 P\n0.150869 0.103981 0.545666 P\n0.570019 0.568921 0.729560 P\n0.929981 0.568921 0.229560 P\n0.329468 0.754664 0.811489 P\n0.070019 0.431079 0.770440 P\n0.999568 0.164019 0.044017 H\n0.459413 0.760599 0.345862 H\n0.569243 0.808670 0.012813 H\n0.145294 0.321578 0.053322 H\n0.930757 0.808670 0.512813 H\n0.632118 0.436812 0.111682 H\n0.500432 0.164019 0.544017 H\n0.367882 0.563188 0.888318 H\n0.388894 0.880347 0.836038 H\n0.904742 0.558798 0.862408 H\n0.308495 0.528668 0.543874 H\n0.969162 0.621837 0.334093 H\n0.866328 0.103179 0.385163 H\n0.351301 0.522878 0.200045 H\n0.540587 0.239401 0.654138 H\n0.040587 0.760599 0.845862 H\n0.595258 0.558798 0.362408 H\n0.430757 0.191330 0.987187 H\n0.191505 0.528668 0.043874 H\n0.687445 0.684659 0.288189 H\n0.854706 0.678422 0.946678 H\n0.133672 0.896821 0.614837 H\n0.095258 0.441202 0.137592 H\n0.030838 0.378163 0.665907 H\n0.366328 0.896821 0.114837 H\n0.354706 0.321578 0.553322 H\n0.000432 0.835981 0.955983 H\n0.111106 0.880347 0.336038 H\n0.648699 0.477122 0.799955 H\n0.499568 0.835981 0.455983 H\n0.187445 0.315341 0.211811 H\n0.851301 0.477122 0.299955 H\n0.808495 0.471332 0.956126 H\n0.312555 0.315341 0.711811 H\n0.404742 0.441202 0.637592 H\n0.132118 0.563188 0.388318 H\n0.469162 0.378163 0.165907 H\n0.069243 0.191330 0.487187 H\n0.867882 0.436812 0.611682 H\n0.148699 0.522878 0.700045 H\n0.611106 0.119653 0.163962 H\n0.959413 0.239401 0.154138 H\n0.812555 0.684659 0.788189 H\n0.888894 0.119653 0.663962 H\n0.691505 0.471332 0.456126 H\n0.633672 0.103179 0.885163 H\n0.530838 0.621837 0.834093 H\n0.645294 0.678422 0.446678 H\n0.155561 0.402776 0.111659 N\n0.655561 0.597224 0.388341 N\n0.344439 0.402776 0.611659 N\n0.844439 0.597224 0.888341 N\n0.546679 0.136169 0.619065 O\n0.453321 0.863831 0.380935 O\n0.513716 0.417546 0.710216 O\n0.486284 0.582454 0.289784 O\n0.986284 0.417546 0.210216 O\n0.255086 0.748462 0.392172 O\n0.711077 0.845561 0.087826 O\n0.591352 0.760612 0.586452 O\n0.046679 0.863831 0.880935 O\n0.788923 0.845561 0.587826 O\n0.672464 0.188044 0.353877 O\n0.408648 0.239388 0.413548 O\n0.908648 0.760612 0.086452 O\n0.820769 0.834313 0.336575 O\n0.679231 0.834313 0.836575 O\n0.953321 0.136169 0.119065 O\n0.013716 0.582454 0.789784 O\n0.320769 0.165687 0.163425 O\n0.211077 0.154439 0.412174 O\n0.244914 0.748462 0.892172 O\n0.179231 0.165687 0.663425 O\n0.827536 0.188044 0.853877 O\n0.172464 0.811956 0.146123 O\n0.755086 0.251538 0.107828 O\n0.327536 0.811956 0.646123 O\n0.288923 0.154439 0.912174 O\n0.744914 0.251538 0.607828 O\n0.091352 0.239388 0.913548 O\n",
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"elements": [
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],
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"density": 1.8173710980534306,
"density_atomic": 0.0918554355047938,
"volume": 1045.1205143433226,
"volume_molar": 6.5561071338948835,
"formula_full": "Mn4 P12 H48 N4 O28",
"formula_reduced": "MnP3H12NO7",
"formula_anonymous": "ABC3D7E12",
"energy": -553.83555209,
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"updated_at": "2021-11-28T01:34:31.453000Z",
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},
{
"id": "mp-651231",
"created_at": "2022-09-04T14:39:06.638852Z",
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"elements": [
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],
"chemical_system": "C-O-Ru-Te",
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"formula_full": "Te8 Ru16 C44 O44",
"formula_reduced": "Te2Ru4(CO)11",
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"energy_uncorrected": -870.23823508,
"band_gap": 1.6783,
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"updated_at": "2021-11-28T01:34:27.069000Z",
"spacegroup": 56
},
{
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"structure_string": "Mn1 Au1\n1.0\n3.225519 0.000000 0.000000\n0.000000 3.225519 0.000000\n0.000000 0.000000 3.225519\nMn Au\n1 1\ndirect\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Au\n",
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"volume": 33.55821200433247,
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"formula_full": "Mn1 Au1",
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"updated_at": "2021-11-28T01:34:39.105000Z",
"spacegroup": 221
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{
"id": "mp-1103",
"created_at": "2022-09-04T14:39:07.768781Z",
"structure_string": "Lu1 Si2\n1.0\n2.044668 -3.541469 0.000000\n2.044668 3.541469 0.000000\n0.000000 0.000000 3.796218\nLu Si\n1 2\ndirect\n0.000000 0.000000 0.000000 Lu\n0.666667 0.333333 0.500000 Si\n0.333333 0.666667 0.500000 Si\n",
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"volume": 54.97780346867594,
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}
]
}