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{
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{
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{
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{
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"updated_at": "2021-11-28T01:36:46.851000Z",
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},
{
"id": "mp-1094433",
"created_at": "2022-09-04T14:44:56.961313Z",
"structure_string": "Mg3 Zn1\n1.0\n-2.227952 2.227952 4.116959\n2.227952 -2.227952 4.116959\n2.227952 2.227952 -4.116959\nMg Zn\n3 1\ndirect\n0.500000 0.500000 0.000000 Mg\n0.250000 0.750000 0.500000 Mg\n0.750000 0.250000 0.500000 Mg\n0.000000 0.000000 0.000000 Zn\n",
"nsites": 4,
"nelements": 2,
"elements": [
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"Zn"
],
"chemical_system": "Mg-Zn",
"density": 2.8099490376955756,
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"volume": 81.74255218405952,
"volume_molar": 12.306628883351296,
"formula_full": "Mg3 Zn1",
"formula_reduced": "Mg3Zn",
"formula_anonymous": "AB3",
"energy": -6.10788581,
"energy_per_atom": -1.5269714525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -6.10788581,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:50.834000Z",
"spacegroup": 139
},
{
"id": "mp-754162",
"created_at": "2022-09-04T14:44:56.057264Z",
"structure_string": "Li4 Gd4 O8\n1.0\n6.215739 0.000000 0.000000\n0.000000 6.366669 0.000000\n0.000000 3.250964 5.612471\nLi Gd O\n4 4 8\ndirect\n0.158355 0.703154 0.570610 Li\n0.658355 0.296846 0.929390 Li\n0.341645 0.703154 0.070610 Li\n0.841645 0.296846 0.429390 Li\n0.867536 0.768848 0.974610 Gd\n0.632464 0.768848 0.474610 Gd\n0.367536 0.231152 0.525390 Gd\n0.132464 0.231152 0.025390 Gd\n0.178068 0.983861 0.856212 O\n0.321932 0.983861 0.356212 O\n0.894344 0.549483 0.762987 O\n0.394344 0.450517 0.737013 O\n0.605656 0.549483 0.262987 O\n0.105656 0.450517 0.237013 O\n0.678068 0.016139 0.643788 O\n0.821932 0.016139 0.143788 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Gd",
"O"
],
"chemical_system": "Gd-Li-O",
"density": 5.867138786088231,
"density_atomic": 0.07203786464023938,
"volume": 222.10541747600072,
"volume_molar": 8.359688047494002,
"formula_full": "Li4 Gd4 O8",
"formula_reduced": "LiGdO2",
"formula_anonymous": "ABC2",
"energy": -154.81137672,
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"updated_at": "2021-11-28T01:36:41.101000Z",
"spacegroup": 14
},
{
"id": "mp-669455",
"created_at": "2022-09-04T14:44:56.067432Z",
"structure_string": "Ga4 Hg11 As4 Br16\n1.0\n3.926782 6.889505 0.000000\n-3.926782 6.889505 0.000000\n0.000000 3.503484 23.059038\nGa Hg As Br\n4 11 4 16\ndirect\n0.638708 0.638708 0.109598 Ga\n0.361292 0.361292 0.890402 Ga\n0.759197 0.759197 0.614012 Ga\n0.240803 0.240803 0.385988 Ga\n0.031648 0.031648 0.883606 Hg\n0.766476 0.766476 0.283013 Hg\n0.470815 0.470815 0.557335 Hg\n0.732998 0.235006 0.720778 Hg\n0.267002 0.764994 0.279222 Hg\n0.764994 0.267002 0.279222 Hg\n0.235006 0.732998 0.720778 Hg\n0.529185 0.529185 0.442665 Hg\n0.968352 0.968352 0.116394 Hg\n0.000000 0.000000 0.000000 Hg\n0.233524 0.233524 0.716987 Hg\n0.942862 0.942862 0.231397 As\n0.057138 0.057138 0.768603 As\n0.586412 0.586412 0.330064 As\n0.413588 0.413588 0.669936 As\n0.533536 0.049245 0.850832 Br\n0.071395 0.071395 0.420715 Br\n0.531091 0.531091 0.851060 Br\n0.434126 0.930018 0.584936 Br\n0.737534 0.737534 0.716675 Br\n0.337039 0.337039 0.990917 Br\n0.466464 0.950755 0.149168 Br\n0.950755 0.466464 0.149168 Br\n0.468909 0.468909 0.148940 Br\n0.565874 0.069982 0.415064 Br\n0.662961 0.662961 0.009083 Br\n0.930018 0.434126 0.584936 Br\n0.262466 0.262466 0.283325 Br\n0.069982 0.565874 0.415064 Br\n0.928605 0.928605 0.579285 Br\n0.049245 0.533536 0.850832 Br\n",
"nsites": 35,
"nelements": 4,
"elements": [
"Ga",
"Hg",
"As",
"Br"
],
"chemical_system": "As-Br-Ga-Hg",
"density": 5.408250915415627,
"density_atomic": 0.02805253109646781,
"volume": 1247.6592532645643,
"volume_molar": 21.467370410501992,
"formula_full": "Ga4 Hg11 As4 Br16",
"formula_reduced": "Ga4Hg11(AsBr4)4",
"formula_anonymous": "A4B4C11D16",
"energy": -87.76678427,
"energy_per_atom": -2.507622407714286,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -79.22278427,
"band_gap": 1.0173,
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"is_magnetic": false,
"total_magnetization": 0.0688159,
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"updated_at": "2021-11-28T01:36:44.775000Z",
"spacegroup": 12
},
{
"id": "mp-763434",
"created_at": "2022-09-04T14:44:56.068832Z",
"structure_string": "Li10 Mn2 O6 F2\n1.0\n4.750859 0.000000 0.000000\n0.036514 6.703135 0.000000\n0.033401 0.018770 6.712847\nLi Mn O F\n10 2 6 2\ndirect\n0.957035 0.304453 0.247491 Li\n0.033256 0.541452 0.978591 Li\n0.541927 0.507558 0.977186 Li\n0.558505 0.815905 0.202067 Li\n0.017593 0.302819 0.700667 Li\n0.515140 0.229672 0.772522 Li\n0.465327 0.046719 0.472174 Li\n0.956932 0.008058 0.478244 Li\n0.979936 0.721554 0.676863 Li\n0.480283 0.802910 0.748579 Li\n0.980734 0.012032 0.963062 Mn\n0.518598 0.513947 0.482757 Mn\n0.811582 0.292020 0.971186 O\n0.742616 0.257411 0.492571 O\n0.757844 0.755898 0.956643 O\n0.280282 0.523454 0.742757 O\n0.687384 0.793923 0.478147 O\n0.221528 0.026196 0.707103 O\n0.275507 0.517332 0.204809 F\n0.217990 0.026682 0.246579 F\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 2.433458454165108,
"density_atomic": 0.09355632190227693,
"volume": 213.77497098368985,
"volume_molar": 6.436914831143479,
"formula_full": "Li10 Mn2 O6 F2",
"formula_reduced": "Li5MnO3F",
"formula_anonymous": "ABC3D5",
"energy": -114.82190155,
"energy_per_atom": -5.741095077500001,
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"total_magnetization": 10.0,
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"updated_at": "2021-11-28T01:36:42.853000Z",
"spacegroup": 1
}
]
}