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{
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"elements": [
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"density": 1.9833175808806671,
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"formula_full": "K16 V8 H32 C32 O72",
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"energy": -1102.54548403,
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"updated_at": "2021-11-28T01:38:18.947000Z",
"spacegroup": 61
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{
"id": "mp-680226",
"created_at": "2022-09-04T14:39:40.026235Z",
"structure_string": "Ba24 Ga48 O96\n1.0\n9.437412 -16.346076 0.000000\n9.437412 16.346076 0.000000\n0.000000 0.000000 8.798552\nBa Ga O\n24 48 96\ndirect\n0.000000 0.000000 0.198515 Ba\n0.333333 0.666667 0.646346 Ba\n0.000000 0.000000 0.698515 Ba\n0.999706 0.485218 0.677651 Ba\n0.837927 0.169637 0.668819 Ba\n0.191651 0.857957 0.666984 Ba\n0.808349 0.142043 0.166984 Ba\n0.331710 0.162073 0.668819 Ba\n0.162073 0.830363 0.168819 Ba\n0.830363 0.668290 0.668819 Ba\n0.333333 0.666667 0.146917 Ba\n0.857957 0.666306 0.166984 Ba\n0.169637 0.331710 0.168819 Ba\n0.333694 0.191651 0.166984 Ba\n0.485512 0.000294 0.677651 Ba\n0.142043 0.333694 0.666984 Ba\n0.668290 0.837927 0.168819 Ba\n0.666667 0.333333 0.646917 Ba\n0.514782 0.514488 0.677651 Ba\n0.666306 0.808349 0.666984 Ba\n0.000294 0.514782 0.177651 Ba\n0.666667 0.333333 0.146346 Ba\n0.485218 0.485512 0.177651 Ba\n0.514488 0.999706 0.177651 Ba\n0.845517 0.834678 0.976204 Ga\n0.827644 0.327947 0.367365 Ga\n0.173361 0.011700 0.370551 Ga\n0.672053 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O\n0.666257 0.009950 0.661556 O\n0.435850 0.555782 0.475143 O\n0.939397 0.388287 0.420516 O\n0.947083 0.060199 0.464977 O\n0.865798 0.813283 0.173552 O\n0.782767 0.045816 0.409580 O\n0.225842 0.764288 0.990768 O\n0.278148 0.553330 0.384567 O\n0.713218 0.607890 0.880261 O\n",
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"elements": [
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],
"chemical_system": "Ba-Ga-O",
"density": 5.002819437086188,
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"volume": 2714.6111563601003,
"volume_molar": 9.730815769206483,
"formula_full": "Ba24 Ga48 O96",
"formula_reduced": "Ba(GaO2)2",
"formula_anonymous": "AB2C4",
"energy": -1105.20936606,
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"updated_at": "2021-11-28T01:34:26.376000Z",
"spacegroup": 173
},
{
"id": "mp-757867",
"created_at": "2022-09-04T14:41:23.093512Z",
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0.070848 O\n0.066942 0.189450 0.166531 O\n0.169406 0.446176 0.524774 O\n0.187104 0.477699 0.196511 O\n0.365446 0.745212 0.404182 O\n0.282562 0.482419 0.644329 O\n0.379766 0.634554 0.737515 O\n0.330239 0.549938 0.977599 O\n0.450062 0.780300 0.644266 O\n0.481015 0.837780 0.006304 O\n0.356765 0.518985 0.339638 O\n0.156450 0.135435 0.670907 O\n0.213443 0.205265 0.017348 O\n0.272139 0.345598 0.800673 O\n0.323246 0.404432 0.121973 O\n0.517581 0.800144 0.310996 O\n0.189450 0.122508 0.333197 O\n0.296044 0.308878 0.467693 O\n0.312277 0.319189 0.228620 O\n0.522301 0.709404 0.863177 O\n0.595568 0.918814 0.788640 O\n0.553824 0.723229 0.191440 O\n0.359178 0.310422 0.920139 O\n0.680811 0.993088 0.895286 O\n0.492248 0.655549 0.514282 O\n0.356547 0.262598 0.586857 O\n0.654402 0.926541 0.467340 O\n0.691122 0.987166 0.134360 O\n0.308878 0.012834 0.634360 O\n0.345598 0.073459 0.967340 O\n0.643453 0.737402 0.086857 O\n0.507752 0.344451 0.014282 O\n0.319189 0.006912 0.395286 O\n0.640822 0.689578 0.420139 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O\n0.689578 0.048756 0.586806 O\n0.737402 0.093950 0.253524 O\n0.918814 0.323246 0.955307 O\n0.926541 0.272139 0.634006 O\n0.794735 0.008178 0.684015 O\n0.877492 0.066942 0.999864 O\n0.993088 0.312277 0.061953 O\n0.864565 0.021015 0.337574 O\n0.987166 0.296044 0.301026 O\n",
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"updated_at": "2021-11-28T01:35:29.817000Z",
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},
{
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O\n0.180278 0.896082 0.942318 O\n",
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"formula_full": "Rb24 Yb16 P24 O96",
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"updated_at": "2021-11-28T01:34:24.511000Z",
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},
{
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"created_at": "2022-09-04T14:47:58.286458Z",
"structure_string": "K16 Cd16 B48 H192\n1.0\n-9.067356 -9.067356 9.067356\n-9.067356 9.067356 -9.067356\n9.067356 -9.067356 -9.067356\nK Cd B H\n16 16 48 192\ndirect\n0.128972 0.750000 0.378972 K\n0.371028 0.250000 0.121028 K\n0.750000 0.378972 0.128972 K\n0.250000 0.121028 0.371028 K\n0.378972 0.128972 0.750000 K\n0.121028 0.371028 0.250000 K\n0.871028 0.250000 0.621028 K\n0.628972 0.750000 0.878972 K\n0.250000 0.621028 0.871028 K\n0.750000 0.878972 0.628972 K\n0.621028 0.871028 0.250000 K\n0.878972 0.628972 0.750000 K\n0.000000 0.500000 0.500000 K\n0.500000 0.000000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.000000 0.000000 0.000000 K\n0.877105 0.750000 0.127105 Cd\n0.622895 0.250000 0.372895 Cd\n0.750000 0.127105 0.877105 Cd\n0.250000 0.372895 0.622895 Cd\n0.127105 0.877105 0.750000 Cd\n0.372895 0.622895 0.250000 Cd\n0.122895 0.250000 0.872895 Cd\n0.377105 0.750000 0.627105 Cd\n0.250000 0.872895 0.122895 Cd\n0.750000 0.627105 0.377105 Cd\n0.872895 0.122895 0.250000 Cd\n0.627105 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{
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{
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"formula_reduced": "DyZr9Si9PO40",
"formula_anonymous": "ABC9D9E40",
"energy": -1092.4356799,
"energy_per_atom": -9.103630665833332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1037.4756799,
"band_gap": 3.9351,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003628,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:58.805000Z",
"spacegroup": 21
}
]
}