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"elements": [
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"density": 1.7083148602897298,
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"formula_full": "Cu8 H96 C40 S32 N8",
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"updated_at": "2021-11-28T01:35:22.652000Z",
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{
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"created_at": "2022-09-04T14:46:14.536224Z",
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H\n0.635705 0.871265 0.766401 H\n0.864295 0.628735 0.266401 H\n0.774887 0.359635 0.729582 H\n0.725113 0.140365 0.229582 H\n0.274887 0.140365 0.270418 H\n0.225113 0.359635 0.770418 H\n0.225113 0.640365 0.270418 H\n0.274887 0.859635 0.770418 H\n0.725113 0.859635 0.729582 H\n0.774887 0.640365 0.229582 H\n0.946748 0.837691 0.646541 N\n0.553252 0.662309 0.146541 N\n0.446748 0.662309 0.353459 N\n0.053252 0.837691 0.853459 N\n0.053252 0.162309 0.353459 N\n0.446748 0.337691 0.853459 N\n0.553252 0.337691 0.646541 N\n0.946748 0.162309 0.146541 N\n0.925242 0.048734 0.794359 N\n0.574758 0.451266 0.294359 N\n0.425242 0.451266 0.205641 N\n0.074758 0.048734 0.705641 N\n0.074758 0.951266 0.205641 N\n0.425242 0.548734 0.705641 N\n0.574758 0.548734 0.794359 N\n0.925242 0.951266 0.294359 N\n0.821603 0.883578 0.786237 O\n0.678397 0.616422 0.286237 O\n0.321603 0.616422 0.213763 O\n0.178397 0.883578 0.713763 O\n0.178397 0.116422 0.213763 O\n0.321603 0.383578 0.713763 O\n0.678397 0.383578 0.786237 O\n0.821603 0.116422 0.286237 O\n0.946038 0.322382 0.347549 O\n0.553962 0.177618 0.847549 O\n0.446038 0.177618 0.652451 O\n0.053962 0.322382 0.152451 O\n0.053962 0.677618 0.652451 O\n0.446038 0.822382 0.152451 O\n0.553962 0.822382 0.347549 O\n0.946038 0.677618 0.847549 O\n0.979163 0.209705 0.619566 O\n0.520837 0.290295 0.119566 O\n0.479163 0.290295 0.380434 O\n0.020837 0.209705 0.880434 O\n0.020837 0.790295 0.380434 O\n0.479163 0.709705 0.880434 O\n0.520837 0.709705 0.619566 O\n0.979163 0.790295 0.119566 O\n0.855374 0.003671 0.559706 O\n0.644626 0.496329 0.059706 O\n0.355374 0.496329 0.440294 O\n0.144626 0.003671 0.940294 O\n0.144626 0.996329 0.440294 O\n0.355374 0.503671 0.940294 O\n0.644626 0.503671 0.559706 O\n0.855374 0.996329 0.059706 O\n0.772950 0.376342 0.402653 O\n0.727050 0.123658 0.902653 O\n0.272950 0.123658 0.597347 O\n0.227050 0.376342 0.097347 O\n0.227050 0.623658 0.597347 O\n0.272950 0.876342 0.097347 O\n0.727050 0.876342 0.402653 O\n0.772950 0.623658 0.902653 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"nelements": 5,
"elements": [
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"P",
"H",
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],
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"density": 1.9560561861811052,
"density_atomic": 0.10105116924635628,
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"volume_molar": 5.959496366952871,
"formula_full": "Ca8 P16 H80 N16 O64",
"formula_reduced": "CaP2H10(NO4)2",
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"updated_at": "2021-11-28T01:34:49.607000Z",
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},
{
"id": "mp-1195438",
"created_at": "2022-09-04T14:39:16.608061Z",
"structure_string": "Al8 B56 Pd120\n1.0\n-8.316060 -8.316060 8.316060\n-8.316060 8.316060 -8.316060\n8.316060 -8.316060 -8.316060\nAl B Pd\n8 56 120\ndirect\n0.000000 0.500000 -0.000000 Al\n0.500000 0.000000 -0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.500000 0.500000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.000000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.000000 0.000000 0.000000 Al\n0.000000 0.500000 0.750000 B\n0.500000 0.750000 0.000000 B\n0.750000 0.000000 0.500000 B\n0.750000 0.750000 0.750000 B\n0.000000 0.500000 0.250000 B\n0.500000 0.250000 -0.000000 B\n0.250000 0.000000 0.500000 B\n0.250000 0.250000 0.250000 B\n0.250000 0.487018 0.737018 B\n0.750000 0.012982 0.762982 B\n0.737018 0.250000 0.487018 B\n0.762982 0.750000 0.012982 B\n0.487018 0.737018 0.250000 B\n0.012982 0.762982 0.750000 B\n0.750000 0.512982 0.262982 B\n0.250000 0.987018 0.237018 B\n0.262982 0.750000 0.512982 B\n0.237018 0.250000 0.987018 B\n0.512982 0.262982 0.750000 B\n0.987018 0.237018 0.250000 B\n0.987018 0.750000 0.237018 B\n0.512982 0.250000 0.262982 B\n0.750000 0.237018 0.987018 B\n0.250000 0.262982 0.512982 B\n0.237018 0.987018 0.750000 B\n0.262982 0.512982 0.250000 B\n0.012982 0.250000 0.762982 B\n0.487018 0.750000 0.737018 B\n0.250000 0.762982 0.012982 B\n0.750000 0.737018 0.487018 B\n0.762982 0.012982 0.250000 B\n0.737018 0.487018 0.750000 B\n0.012022 0.006011 0.256011 B\n0.487978 0.243989 0.493989 B\n0.750000 0.493989 0.006011 B\n0.750000 0.256011 0.243989 B\n0.256011 0.012022 0.006011 B\n0.493989 0.487978 0.243989 B\n0.006011 0.750000 0.493989 B\n0.243989 0.750000 0.256011 B\n0.006011 0.256011 0.012022 B\n0.243989 0.493989 0.487978 B\n0.493989 0.006011 0.750000 B\n0.256011 0.243989 0.750000 B\n0.987978 0.993989 0.743989 B\n0.512022 0.756011 0.506011 B\n0.250000 0.506011 0.993989 B\n0.250000 0.743989 0.756011 B\n0.743989 0.987978 0.993989 B\n0.506011 0.512022 0.756011 B\n0.993989 0.250000 0.506011 B\n0.756011 0.250000 0.743989 B\n0.993989 0.743989 0.987978 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0.569779 0.921951 Pd\n0.353717 0.775668 0.923495 Pd\n0.647827 0.724332 0.578049 Pd\n0.576505 0.852173 0.930221 Pd\n0.921951 0.146283 0.569779 Pd\n0.923495 0.353717 0.775668 Pd\n0.578049 0.647827 0.724332 Pd\n0.069779 0.423495 0.147827 Pd\n0.430221 0.078049 0.853717 Pd\n0.224332 0.076505 0.646283 Pd\n0.275668 0.421951 0.352173 Pd\n0.147827 0.069779 0.423495 Pd\n0.853717 0.430221 0.078049 Pd\n0.646283 0.224332 0.076505 Pd\n0.352173 0.275668 0.421951 Pd\n0.423495 0.147827 0.069779 Pd\n0.078049 0.853717 0.430221 Pd\n0.076505 0.646283 0.224332 Pd\n0.421951 0.352173 0.275668 Pd\n0.076505 0.430221 0.352173 Pd\n0.421951 0.069779 0.646283 Pd\n0.423495 0.275668 0.853717 Pd\n0.078049 0.224332 0.147827 Pd\n0.430221 0.352173 0.076505 Pd\n0.069779 0.646283 0.421951 Pd\n0.275668 0.853717 0.423495 Pd\n0.224332 0.147827 0.078049 Pd\n0.352173 0.076505 0.430221 Pd\n0.646283 0.421951 0.069779 Pd\n0.853717 0.423495 0.275668 Pd\n0.147827 0.078049 0.224332 Pd\n0.923495 0.569779 0.647827 Pd\n0.578049 0.930221 0.353717 Pd\n0.576505 0.724332 0.146283 Pd\n0.921951 0.775668 0.852173 Pd\n0.569779 0.647827 0.923495 Pd\n0.930221 0.353717 0.578049 Pd\n0.724332 0.146283 0.576505 Pd\n0.775668 0.852173 0.921951 Pd\n0.647827 0.923495 0.569779 Pd\n0.353717 0.578049 0.930221 Pd\n0.146283 0.576505 0.724332 Pd\n0.852173 0.921951 0.775668 Pd\n0.092845 0.730612 0.647424 Pd\n0.407155 0.554579 0.137767 Pd\n0.416812 0.769388 0.362233 Pd\n0.083188 0.945421 0.852576 Pd\n0.647424 0.092845 0.730612 Pd\n0.137767 0.407155 0.554579 Pd\n0.362233 0.416812 0.769388 Pd\n0.852576 0.083188 0.945421 Pd\n0.730612 0.647424 0.092845 Pd\n0.554579 0.137767 0.407155 Pd\n0.769388 0.362233 0.416812 Pd\n0.945421 0.852576 0.083188 Pd\n0.907155 0.269388 0.352576 Pd\n0.592845 0.445421 0.862233 Pd\n0.583188 0.230612 0.637767 Pd\n0.916812 0.054579 0.147424 Pd\n0.352576 0.907155 0.269388 Pd\n0.862233 0.592845 0.445421 Pd\n0.637767 0.583188 0.230612 Pd\n0.147424 0.916812 0.054579 Pd\n0.269388 0.352576 0.907155 Pd\n0.445421 0.862233 0.592845 Pd\n0.230612 0.637767 0.583188 Pd\n0.054579 0.147424 0.916812 Pd\n0.230612 0.592845 0.147424 Pd\n0.054579 0.907155 0.637767 Pd\n0.269388 0.916812 0.862233 Pd\n0.445421 0.583188 0.352576 Pd\n0.592845 0.147424 0.230612 Pd\n0.907155 0.637767 0.054579 Pd\n0.916812 0.862233 0.269388 Pd\n0.583188 0.352576 0.445421 Pd\n0.147424 0.230612 0.592845 Pd\n0.637767 0.054579 0.907155 Pd\n0.862233 0.269388 0.916812 Pd\n0.352576 0.445421 0.583188 Pd\n0.769388 0.407155 0.852576 Pd\n0.945421 0.092845 0.362233 Pd\n0.730612 0.083188 0.137767 Pd\n0.554579 0.416812 0.647424 Pd\n0.407155 0.852576 0.769388 Pd\n0.092845 0.362233 0.945421 Pd\n0.083188 0.137767 0.730612 Pd\n0.416812 0.647424 0.554579 Pd\n0.852576 0.769388 0.407155 Pd\n0.362233 0.945421 0.092845 Pd\n0.137767 0.730612 0.083188 Pd\n0.647424 0.554579 0.416812 Pd\n",
"nsites": 184,
"nelements": 3,
"elements": [
"Al",
"B",
"Pd"
],
"chemical_system": "Al-B-Pd",
"density": 9.810904117330725,
"density_atomic": 0.07998434440138012,
"volume": 2300.4501865595726,
"volume_molar": 7.529149366755438,
"formula_full": "Al8 B56 Pd120",
"formula_reduced": "AlB7Pd15",
"formula_anonymous": "AB7C15",
"energy": -1072.58282634,
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"band_gap": 0.0083999999999999,
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"updated_at": "2021-11-28T01:34:29.869000Z",
"spacegroup": 230
},
{
"id": "mp-1194852",
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}