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{
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{
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"formula_full": "Mg4 Fe4 P8 O28",
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{
"id": "mp-1220982",
"created_at": "2022-09-04T14:42:40.083010Z",
"structure_string": "Na1 Li1 Ga2 Si4 O12\n1.0\n4.369850 4.851428 0.000000\n-4.369850 4.851428 0.000000\n0.000000 1.760456 5.043520\nNa Li Ga Si O\n1 1 2 4 12\ndirect\n0.705986 0.294014 0.000000 Na\n0.277290 0.722710 0.500000 Li\n0.901966 0.098034 0.500000 Ga\n0.101149 0.898851 0.000000 Ga\n0.797951 0.616516 0.495211 Si\n0.383484 0.202049 0.504789 Si\n0.203468 0.384727 0.002391 Si\n0.615273 0.796532 0.997609 Si\n0.972739 0.802924 0.389875 O\n0.197076 0.027261 0.610125 O\n0.036260 0.191929 0.111546 O\n0.808071 0.963740 0.888454 O\n0.647179 0.642638 0.282651 O\n0.357362 0.352821 0.717349 O\n0.349119 0.358488 0.221400 O\n0.641512 0.650881 0.778600 O\n0.900409 0.379734 0.554540 O\n0.620266 0.099591 0.445460 O\n0.106752 0.623311 0.926934 O\n0.376689 0.893248 0.073066 O\n",
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{
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"created_at": "2022-09-04T14:42:40.086526Z",
"structure_string": "Mg1 V1 Cu3 Se4\n1.0\n5.778372 0.000000 0.000000\n0.000000 5.778372 0.000000\n0.000000 0.000000 5.778372\nMg V Cu Se\n1 1 3 4\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 V\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.241691 0.241691 0.241691 Se\n0.758309 0.758309 0.241691 Se\n0.241691 0.758309 0.758309 Se\n0.758309 0.241691 0.758309 Se\n",
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{
"id": "mp-1235296",
"created_at": "2022-09-04T14:42:40.089718Z",
"structure_string": "Li1 Cu2 Rh4 O8\n1.0\n5.517020 -0.242917 -2.983241\n-3.498289 5.199188 -0.299853\n-0.164243 0.245444 6.267397\nLi Cu Rh O\n1 2 4 8\ndirect\n0.499925 0.249989 0.749931 Li\n0.000337 0.000641 0.000292 Cu\n0.500380 0.749747 0.250343 Cu\n0.763587 0.381795 0.145491 Rh\n0.763698 0.381832 0.618039 Rh\n0.236273 0.381940 0.618160 Rh\n0.236258 0.854315 0.618128 Rh\n0.226186 0.612883 0.386156 O\n0.773618 0.159903 0.386537 O\n0.729612 0.134754 0.864676 O\n0.773614 0.613664 0.386918 O\n0.226300 0.613319 0.840049 O\n0.270252 0.135256 0.865212 O\n0.270280 0.135001 0.405089 O\n0.729681 0.594960 0.864982 O\n",
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"volume": 174.85627756899325,
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"formula_full": "Li1 Cu2 Rh4 O8",
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{
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"structure_string": "Pr4 Ru4 O12\n1.0\n5.380915 0.000000 0.000000\n0.000000 5.986599 0.000000\n0.000000 0.000000 7.852293\nPr Ru O\n4 4 12\ndirect\n0.026851 0.924637 0.750000 Pr\n0.526851 0.575363 0.250000 Pr\n0.473149 0.424637 0.750000 Pr\n0.973149 0.075363 0.250000 Pr\n0.500000 0.000000 0.500000 Ru\n0.000000 0.500000 0.500000 Ru\n0.000000 0.500000 0.000000 Ru\n0.500000 0.000000 0.000000 Ru\n0.894442 0.536534 0.750000 O\n0.394442 0.963466 0.250000 O\n0.605558 0.036534 0.750000 O\n0.105558 0.463466 0.250000 O\n0.684319 0.302584 0.449006 O\n0.184319 0.197416 0.550994 O\n0.815681 0.802584 0.050994 O\n0.315681 0.697416 0.949006 O\n0.684319 0.302584 0.050994 O\n0.184319 0.197416 0.949006 O\n0.815681 0.802584 0.449006 O\n0.315681 0.697416 0.550994 O\n",
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{
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{
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{
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{
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{
"id": "mp-1205450",
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"structure_string": "Pu8 Se12\n1.0\n11.106868 0.000000 0.000000\n0.000000 4.101828 0.000000\n0.000000 0.000000 10.973968\nPu Se\n8 12\ndirect\n0.495967 0.250000 0.184817 Pu\n0.995967 0.250000 0.315183 Pu\n0.504033 0.750000 0.815183 Pu\n0.004033 0.750000 0.684817 Pu\n0.688209 0.750000 0.492554 Pu\n0.188209 0.750000 0.007446 Pu\n0.311791 0.250000 0.507446 Pu\n0.811791 0.250000 0.992554 Pu\n0.549625 0.250000 0.630097 Se\n0.049625 0.250000 0.869903 Se\n0.450375 0.750000 0.369903 Se\n0.950375 0.750000 0.130097 Se\n0.624738 0.750000 0.055318 Se\n0.124738 0.750000 0.444682 Se\n0.375262 0.250000 0.944682 Se\n0.875262 0.250000 0.555318 Se\n0.732474 0.250000 0.296484 Se\n0.232474 0.250000 0.203516 Se\n0.267526 0.750000 0.703516 Se\n0.767526 0.750000 0.796484 Se\n",
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{
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"structure_string": "Mg2 Sn4 O8\n1.0\n-3.217682 3.325007 4.748821\n3.217682 -3.325007 4.748821\n3.217682 3.325007 -4.748821\nMg Sn O\n2 4 8\ndirect\n0.603722 0.853722 0.750000 Mg\n0.396278 0.146278 0.250000 Mg\n0.500000 0.500000 0.000000 Sn\n0.000000 0.500000 0.000000 Sn\n0.000000 0.000000 0.500000 Sn\n0.000000 0.500000 0.500000 Sn\n0.258097 0.279704 0.521607 O\n0.258097 0.736491 0.978393 O\n0.298188 0.282172 0.016016 O\n0.233844 0.717828 0.516016 O\n0.701812 0.717828 0.983984 O\n0.741903 0.263509 0.021607 O\n0.766156 0.282172 0.483984 O\n0.741903 0.720296 0.478393 O\n",
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"volume_molar": 8.741869979231184,
"formula_full": "Mg2 Sn4 O8",
"formula_reduced": "Mg(SnO2)2",
"formula_anonymous": "AB2C4",
"energy": -86.30601044999999,
"energy_per_atom": -6.1647150321428565,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.81001045,
"band_gap": 0.1960000000000006,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001727,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:52.005000Z",
"spacegroup": 74
}
]
}