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{
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{
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{
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"structure_string": "Si4 H48 C16\n1.0\n6.865645 0.000000 0.000000\n0.000000 8.861514 0.000000\n0.000000 0.000000 14.218705\nSi H C\n4 48 16\ndirect\n0.355577 0.750000 0.345029 Si\n0.144423 0.750000 0.845029 Si\n0.644423 0.250000 0.654971 Si\n0.855577 0.250000 0.154971 Si\n0.100762 0.927630 0.405625 H\n0.399238 0.572370 0.905625 H\n0.899238 0.427630 0.594375 H\n0.600762 0.072370 0.094375 H\n0.899238 0.072370 0.594375 H\n0.600762 0.427630 0.094375 H\n0.100762 0.572370 0.405625 H\n0.399238 0.927630 0.905625 H\n0.314730 0.027279 0.372083 H\n0.185270 0.472721 0.872083 H\n0.685270 0.527279 0.627917 H\n0.814730 0.972721 0.127917 H\n0.685270 0.972721 0.627917 H\n0.814730 0.527279 0.127917 H\n0.314730 0.472721 0.372083 H\n0.185270 0.027279 0.872083 H\n0.308555 0.926891 0.480270 H\n0.191445 0.573109 0.980270 H\n0.691445 0.426891 0.519730 H\n0.808555 0.073109 0.019730 H\n0.691445 0.073109 0.519730 H\n0.808555 0.426891 0.019730 H\n0.308555 0.573109 0.480270 H\n0.191445 0.926891 0.980270 H\n0.111905 0.750000 0.213642 H\n0.388095 0.750000 0.713642 H\n0.888095 0.250000 0.786358 H\n0.611905 0.250000 0.286358 H\n0.326267 0.649827 0.180986 H\n0.173733 0.850173 0.680986 H\n0.673733 0.149827 0.819014 H\n0.826267 0.350173 0.319014 H\n0.673733 0.350173 0.819014 H\n0.826267 0.149827 0.319014 H\n0.326267 0.850173 0.180986 H\n0.173733 0.649827 0.680986 H\n0.684616 0.750000 0.421196 H\n0.815384 0.750000 0.921196 H\n0.315384 0.250000 0.578804 H\n0.184616 0.250000 0.078804 H\n0.689903 0.850358 0.312814 H\n0.810097 0.649642 0.812814 H\n0.310097 0.350358 0.687186 H\n0.189903 0.149642 0.187186 H\n0.310097 0.149642 0.687186 H\n0.189903 0.350358 0.187186 H\n0.689903 0.649642 0.312814 H\n0.810097 0.850358 0.812814 H\n0.261031 0.924062 0.406448 C\n0.238969 0.575938 0.906448 C\n0.738969 0.424062 0.593552 C\n0.761031 0.075938 0.093552 C\n0.738969 0.075938 0.593552 C\n0.761031 0.424062 0.093552 C\n0.261031 0.575938 0.406448 C\n0.238969 0.924062 0.906448 C\n0.272027 0.750000 0.218440 C\n0.227973 0.750000 0.718440 C\n0.727973 0.250000 0.781560 C\n0.772027 0.250000 0.281560 C\n0.630722 0.750000 0.348331 C\n0.869278 0.750000 0.848331 C\n0.369278 0.250000 0.651669 C\n0.130722 0.250000 0.151669 C\n",
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{
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],
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"volume_molar": 14.160525192299122,
"formula_full": "Ge4 P4 Cl4 O8",
"formula_reduced": "GePClO2",
"formula_anonymous": "ABCD2",
"energy": -119.20364304,
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"energy_uncorrected": -111.25164304,
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"updated_at": "2021-11-28T01:37:36.639000Z",
"spacegroup": 62
},
{
"id": "mp-632802",
"created_at": "2022-09-04T14:46:26.833239Z",
"structure_string": "Ba2 Ca1 Tl1 Cu2 O7\n1.0\n3.840502 0.000000 0.000000\n0.000000 3.840502 0.000000\n0.000000 0.000000 13.048748\nBa Ca Tl Cu O\n2 1 1 2 7\ndirect\n0.000000 0.000000 0.708097 Ba\n0.000000 0.000000 0.291903 Ba\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Tl\n0.500000 0.500000 0.868379 Cu\n0.500000 0.500000 0.131621 Cu\n0.500000 0.000000 0.879973 O\n0.000000 0.500000 0.879973 O\n0.500000 0.000000 0.120027 O\n0.000000 0.500000 0.120027 O\n0.500000 0.500000 0.660060 O\n0.500000 0.500000 0.339940 O\n0.000000 0.000000 0.500000 O\n",
"nsites": 13,
"nelements": 5,
"elements": [
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"Ca",
"Tl",
"Cu",
"O"
],
"chemical_system": "Ba-Ca-Cu-O-Tl",
"density": 6.541687864051921,
"density_atomic": 0.06754582602022337,
"volume": 192.46192941822596,
"volume_molar": 8.915637153059551,
"formula_full": "Ba2 Ca1 Tl1 Cu2 O7",
"formula_reduced": "Ba2CaTlCu2O7",
"formula_anonymous": "ABC2D2E7",
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"energy_uncorrected": -71.95529719,
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"total_magnetization": 0.0282595,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:38.919000Z",
"spacegroup": 123
}
]
}