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{
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{
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{
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{
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{
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"structure_string": "Li4 Mn4 Sb4 O16\n1.0\n0.000129 6.259195 -0.000020\n0.000056 -0.000029 8.718239\n6.259061 0.000129 0.000040\nLi Mn Sb O\n4 4 4 16\ndirect\n0.211262 0.000000 0.999996 Li\n0.788739 0.500007 0.000002 Li\n0.999995 0.249999 0.211272 Li\n0.000001 0.749993 0.788729 Li\n0.752543 0.874998 0.247496 Mn\n0.247461 0.375016 0.752510 Mn\n0.247329 0.625000 0.247358 Mn\n0.752679 0.124995 0.752652 Mn\n0.499996 0.249996 0.234544 Sb\n0.234590 0.000004 0.499997 Sb\n0.765412 0.500003 0.500000 Sb\n0.500000 0.749996 0.765456 Sb\n0.264997 0.252719 0.030546 O\n0.734982 0.247250 0.030485 O\n0.030574 0.997274 0.265015 O\n0.969501 0.502773 0.265038 O\n0.030509 0.002756 0.734964 O\n0.969427 0.497272 0.734979 O\n0.265020 0.747235 0.969527 O\n0.734999 0.752717 0.969449 O\n0.479436 0.017572 0.272840 O\n0.520560 0.482436 0.272839 O\n0.272861 0.232413 0.479414 O\n0.727131 0.267574 0.479428 O\n0.272862 0.767577 0.520583 O\n0.727125 0.732411 0.520579 O\n0.520559 0.517575 0.727150 O\n0.479449 0.982439 0.727154 O\n",
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"structure_string": "Ba10 Gd3 Y2 Cu15 O35\n1.0\n3.856920 0.000000 0.000000\n0.000000 19.621608 0.000000\n0.000000 0.000000 11.878612\nBa Gd Y Cu O\n10 3 2 15 35\ndirect\n0.500000 0.099917 0.179254 Ba\n0.500000 0.300071 0.179778 Ba\n0.500000 0.499929 0.179778 Ba\n0.500000 0.700083 0.179254 Ba\n0.500000 0.900000 0.178980 Ba\n0.500000 0.099917 0.820746 Ba\n0.500000 0.300071 0.820222 Ba\n0.500000 0.499929 0.820222 Ba\n0.500000 0.700083 0.820746 Ba\n0.500000 0.900000 0.821020 Ba\n0.500000 0.100404 0.500000 Gd\n0.500000 0.699596 0.500000 Gd\n0.500000 0.900000 0.500000 Gd\n0.500000 0.300258 0.500000 Y\n0.500000 0.499742 0.500000 Y\n0.000000 0.000169 0.350707 Cu\n0.000000 0.200613 0.351104 Cu\n0.000000 0.400000 0.352113 Cu\n0.000000 0.599387 0.351104 Cu\n0.000000 0.799831 0.350707 Cu\n0.000000 0.000169 0.649293 Cu\n0.000000 0.200613 0.648896 Cu\n0.000000 0.400000 0.647887 Cu\n0.000000 0.599387 0.648896 Cu\n0.000000 0.799831 0.649293 Cu\n0.000000 0.000070 0.000000 Cu\n0.000000 0.200130 0.000000 Cu\n0.000000 0.400000 0.000000 Cu\n0.000000 0.599870 0.000000 Cu\n0.000000 0.799930 0.000000 Cu\n0.000000 0.999972 0.158773 O\n0.000000 0.200125 0.158870 O\n0.000000 0.400000 0.158959 O\n0.000000 0.599875 0.158870 O\n0.000000 0.800028 0.158773 O\n0.000000 0.999972 0.841227 O\n0.000000 0.200125 0.841130 O\n0.000000 0.400000 0.841041 O\n0.000000 0.599875 0.841130 O\n0.000000 0.800028 0.841227 O\n0.000000 0.100450 0.375775 O\n0.000000 0.300399 0.378504 O\n0.000000 0.499601 0.378504 O\n0.000000 0.699550 0.375775 O\n0.000000 0.900000 0.375791 O\n0.000000 0.100450 0.624225 O\n0.000000 0.300399 0.621496 O\n0.000000 0.499601 0.621496 O\n0.000000 0.699550 0.624225 O\n0.000000 0.900000 0.624209 O\n0.000000 0.100068 0.000000 O\n0.000000 0.300088 0.000000 O\n0.000000 0.499912 0.000000 O\n0.000000 0.699932 0.000000 O\n0.000000 0.900000 0.000000 O\n0.500000 0.000251 0.377301 O\n0.500000 0.201389 0.378534 O\n0.500000 0.400000 0.379787 O\n0.500000 0.598611 0.378534 O\n0.500000 0.799749 0.377301 O\n0.500000 0.000251 0.622699 O\n0.500000 0.201389 0.621466 O\n0.500000 0.400000 0.620213 O\n0.500000 0.598611 0.621466 O\n0.500000 0.799749 0.622699 O\n",
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"elements": [
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],
"chemical_system": "Ba-Cu-Gd-O-Y",
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"density_atomic": 0.07230568315905958,
"volume": 898.9611488354465,
"volume_molar": 8.328723963166722,
"formula_full": "Ba10 Gd3 Y2 Cu15 O35",
"formula_reduced": "Ba10Gd3Y2(Cu3O7)5",
"formula_anonymous": "A2B3C10D15E35",
"energy": -450.3570384,
"energy_per_atom": -6.928569821538462,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -426.3120384,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.945274,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.119000Z",
"spacegroup": 47
},
{
"id": "mp-1212067",
"created_at": "2022-09-04T14:40:19.352285Z",
"structure_string": "In4 Sb4 O16\n1.0\n5.301884 0.000000 0.000000\n0.000000 7.527686 0.000000\n0.000000 1.428648 7.496801\nIn Sb O\n4 4 16\ndirect\n0.260026 0.638321 0.156618 In\n0.739974 0.361679 0.843382 In\n0.760026 0.861679 0.843382 In\n0.239974 0.138321 0.156618 In\n0.753832 0.813784 0.331872 Sb\n0.246168 0.186216 0.668128 Sb\n0.253832 0.686216 0.668128 Sb\n0.746168 0.313784 0.331872 Sb\n0.447907 0.894373 0.190545 O\n0.552093 0.105627 0.809455 O\n0.947907 0.605627 0.809455 O\n0.052093 0.394373 0.190545 O\n0.936356 0.815285 0.101609 O\n0.063644 0.184715 0.898391 O\n0.436356 0.684715 0.898391 O\n0.563644 0.315285 0.101609 O\n0.602962 0.563388 0.323102 O\n0.397038 0.436612 0.676898 O\n0.102962 0.936612 0.676898 O\n0.897038 0.063388 0.323102 O\n0.579774 0.807459 0.566926 O\n0.420226 0.192541 0.433074 O\n0.079774 0.692541 0.433074 O\n0.920226 0.307459 0.566926 O\n",
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"elements": [
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],
"chemical_system": "In-O-Sb",
"density": 6.6726003194430135,
"density_atomic": 0.08021277516763163,
"volume": 299.2042096766246,
"volume_molar": 7.507707777738282,
"formula_full": "In4 Sb4 O16",
"formula_reduced": "InSbO4",
"formula_anonymous": "ABC4",
"energy": -153.56533742,
"energy_per_atom": -6.398555725833333,
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"formation_energy": null,
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"total_magnetization": 8e-07,
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"updated_at": "2021-11-28T01:34:50.273000Z",
"spacegroup": 14
}
]
}