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{
"id": "mp-2824",
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{
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},
{
"id": "mp-1214190",
"created_at": "2022-09-04T14:43:22.771873Z",
"structure_string": "Bi8 Se4\n1.0\n-2.116687 -3.666209 0.000000\n-2.116687 3.666209 0.000000\n0.000000 0.000000 -24.448134\nBi Se\n8 4\ndirect\n0.666667 0.333333 0.460297 Bi\n0.333333 0.666667 0.539703 Bi\n0.666667 0.333333 0.703979 Bi\n0.333333 0.666667 0.296021 Bi\n0.666667 0.333333 0.946636 Bi\n0.333333 0.666667 0.053364 Bi\n0.000000 0.000000 0.866280 Bi\n0.000000 0.000000 0.133720 Bi\n0.666667 0.333333 0.224081 Se\n0.333333 0.666667 0.775919 Se\n0.000000 0.000000 0.635910 Se\n0.000000 0.000000 0.364090 Se\n",
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"formula_full": "Bi8 Se4",
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"spacegroup": 164
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{
"id": "mp-758157",
"created_at": "2022-09-04T14:43:22.776020Z",
"structure_string": "Na8 H4 Ru2 N12 O26\n1.0\n6.524938 4.000989 0.000000\n-6.524938 4.000989 0.000000\n0.000000 1.029929 12.248679\nNa H Ru N O\n8 4 2 12 26\ndirect\n0.722408 0.971990 0.380673 Na\n0.028010 0.277592 0.119327 Na\n0.277592 0.028010 0.619327 Na\n0.971990 0.722408 0.880673 Na\n0.344042 0.169869 0.306375 Na\n0.830131 0.655958 0.193625 Na\n0.655958 0.830131 0.693625 Na\n0.169869 0.344042 0.806375 Na\n0.467517 0.563265 0.312341 H\n0.436735 0.532483 0.187659 H\n0.532483 0.436735 0.687659 H\n0.563265 0.467517 0.812341 H\n0.000000 0.500000 0.500000 Ru\n0.500000 0.000000 0.000000 Ru\n0.012160 0.758816 0.432314 N\n0.241184 0.987840 0.067686 N\n0.987840 0.241184 0.567686 N\n0.758816 0.012160 0.932314 N\n0.697505 0.347512 0.484732 N\n0.652488 0.302495 0.015268 N\n0.302495 0.652488 0.515268 N\n0.347512 0.697505 0.984732 N\n0.042669 0.423707 0.343879 N\n0.576293 0.957331 0.156121 N\n0.957331 0.576293 0.656121 N\n0.423707 0.042669 0.843879 N\n0.156576 0.923176 0.444063 O\n0.076824 0.843424 0.055937 O\n0.843424 0.076824 0.555937 O\n0.923176 0.156576 0.944063 O\n0.878106 0.757369 0.375536 O\n0.242631 0.121894 0.124464 O\n0.121894 0.242631 0.624464 O\n0.757369 0.878106 0.875536 O\n0.634619 0.246223 0.403403 O\n0.753777 0.365381 0.096597 O\n0.365381 0.753777 0.596597 O\n0.246223 0.634619 0.903403 O\n0.570598 0.344023 0.554660 O\n0.655977 0.429402 0.945340 O\n0.429402 0.655977 0.445340 O\n0.344023 0.570598 0.054660 O\n0.057246 0.529731 0.259503 O\n0.470269 0.942754 0.240497 O\n0.942754 0.470269 0.740497 O\n0.529731 0.057246 0.759503 O\n0.049918 0.263433 0.329431 O\n0.736567 0.950082 0.170569 O\n0.950082 0.736567 0.670569 O\n0.263433 0.049918 0.829431 O\n0.497476 0.502524 0.250000 O\n0.502524 0.497476 0.750000 O\n",
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"volume": 639.5330539161664,
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"formula_full": "Na8 H4 Ru2 N12 O26",
"formula_reduced": "Na4H2RuN6O13",
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"updated_at": "2021-11-28T01:36:15.050000Z",
"spacegroup": 15
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{
"id": "mp-13190",
"created_at": "2022-09-04T14:43:22.780082Z",
"structure_string": "K1 Rb2 Ga1 F6\n1.0\n0.000000 4.491797 4.491797\n4.491797 0.000000 4.491797\n4.491797 4.491797 0.000000\nK Rb Ga F\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 K\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.000000 0.000000 0.000000 Ga\n0.215090 0.215090 0.784910 F\n0.215090 0.784910 0.784910 F\n0.784910 0.784910 0.215090 F\n0.215090 0.784910 0.215090 F\n0.784910 0.215090 0.784910 F\n0.784910 0.215090 0.215090 F\n",
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"formula_full": "K1 Rb2 Ga1 F6",
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"energy": -48.26939788,
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{
"id": "mp-1211898",
"created_at": "2022-09-04T14:43:23.024387Z",
"structure_string": "K1 Mg1 H1 C2 O10\n1.0\n5.133221 0.000000 0.000000\n1.420477 6.370965 0.000000\n0.930612 2.932616 6.158510\nK Mg H C O\n1 1 1 2 10\ndirect\n0.000000 0.500000 0.000000 K\n0.500000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 H\n0.659311 0.205925 0.797200 C\n0.340689 0.794075 0.202800 C\n0.838979 0.178239 0.925448 O\n0.161021 0.821761 0.074552 O\n0.598606 0.634694 0.744787 O\n0.401394 0.365306 0.255213 O\n0.481295 0.398961 0.725180 O\n0.518705 0.601039 0.274820 O\n0.798409 0.711678 0.599588 O\n0.201591 0.288322 0.400412 O\n0.636372 0.052492 0.736295 O\n0.363628 0.947508 0.263705 O\n",
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"volume": 201.40527106083326,
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{
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{
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{
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"structure_string": "Pr2 Ni2 Sb2\n1.0\n2.191645 -3.796040 0.000000\n2.191645 3.796040 0.000000\n0.000000 0.000000 8.344849\nPr Ni Sb\n2 2 2\ndirect\n0.000000 0.000000 0.000000 Pr\n0.000000 0.000000 0.500000 Pr\n0.333333 0.666667 0.250000 Ni\n0.666667 0.333333 0.750000 Ni\n0.333333 0.666667 0.750000 Sb\n0.666667 0.333333 0.250000 Sb\n",
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"id": "mp-560900",
"created_at": "2022-09-04T14:43:22.669093Z",
"structure_string": "Rb4 Sb8 C8 O16 F20\n1.0\n6.153050 0.000000 0.000000\n0.000000 6.659009 0.000000\n0.000000 0.000000 23.137765\nRb Sb C O F\n4 8 8 16 20\ndirect\n0.477580 0.005284 0.503902 Rb\n0.977580 0.494716 0.496098 Rb\n0.022420 0.994716 0.003902 Rb\n0.522420 0.505284 0.996098 Rb\n0.487804 0.990830 0.885293 Sb\n0.534987 0.548898 0.357367 Sb\n0.512196 0.490830 0.614707 Sb\n0.965013 0.451102 0.857367 Sb\n0.987804 0.509170 0.114707 Sb\n0.034987 0.951102 0.642633 Sb\n0.465013 0.048898 0.142633 Sb\n0.012196 0.009170 0.385293 Sb\n0.679326 0.443477 0.235413 C\n0.682111 0.375246 0.755030 C\n0.179326 0.056523 0.764587 C\n0.320674 0.943477 0.264587 C\n0.182111 0.124754 0.244970 C\n0.820674 0.556523 0.735413 C\n0.817889 0.624754 0.255030 C\n0.317889 0.875246 0.744970 C\n0.696543 0.381939 0.184079 O\n0.052033 0.205364 0.278163 O\n0.785361 0.681466 0.308686 O\n0.214639 0.181466 0.191314 O\n0.285361 0.818534 0.691314 O\n0.552033 0.294636 0.721837 O\n0.196543 0.118061 0.815921 O\n0.552809 0.368544 0.273382 O\n0.947191 0.631456 0.773382 O\n0.947967 0.705364 0.221837 O\n0.803457 0.618061 0.684079 O\n0.303457 0.881939 0.315921 O\n0.714639 0.318534 0.808686 O\n0.447967 0.794636 0.778163 O\n0.052809 0.131456 0.726618 O\n0.447191 0.868544 0.226618 O\n0.751062 0.703020 0.096985 F\n0.745008 0.345935 0.387738 F\n0.178817 0.765659 0.582977 F\n0.321183 0.234341 0.082977 F\n0.748938 0.296980 0.596985 F\n0.577200 0.927358 0.968008 F\n0.821183 0.265659 0.917023 F\n0.245008 0.154065 0.612262 F\n0.077200 0.572642 0.031992 F\n0.248938 0.203020 0.403015 F\n0.254992 0.845935 0.112262 F\n0.251062 0.796980 0.903015 F\n0.318933 0.208480 0.924619 F\n0.754992 0.654065 0.887738 F\n0.678817 0.734341 0.417023 F\n0.818933 0.291520 0.075381 F\n0.181067 0.791520 0.424619 F\n0.922800 0.072642 0.468008 F\n0.422800 0.427358 0.531992 F\n0.681067 0.708480 0.575381 F\n",
"nsites": 56,
"nelements": 5,
"elements": [
"Rb",
"Sb",
"C",
"O",
"F"
],
"chemical_system": "C-F-O-Rb-Sb",
"density": 3.587208281784647,
"density_atomic": 0.05906994617373186,
"volume": 948.0286275409363,
"volume_molar": 10.194931856359162,
"formula_full": "Rb4 Sb8 C8 O16 F20",
"formula_reduced": "RbSb2C2O4F5",
"formula_anonymous": "AB2C2D4E5",
"energy": -353.68874683,
"energy_per_atom": -6.315870479107143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -333.45674683,
"band_gap": 3.0267,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002304,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:12.950000Z",
"spacegroup": 19
}
]
}