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{
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{
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{
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{
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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": "Sr1 Pr1 Gd1 Co1 O6\n1.0\n-3.664800 0.000000 5.178495\n1.852595 -3.162896 5.192450\n1.852595 3.162896 5.192450\nSr Pr Gd Co O\n1 1 1 1 6\ndirect\n0.830607 0.699982 0.699982 Sr\n0.169745 0.300416 0.300416 Pr\n0.495289 0.502538 0.502538 Gd\n-0.000797 -0.000408 -0.000408 Co\n0.106449 0.776892 0.776892 O\n0.899329 0.225095 0.225095 O\n0.287988 0.706886 0.169252 O\n0.711702 0.288995 0.830353 O\n0.711702 0.830353 0.288995 O\n0.287988 0.169252 0.706886 O\n",
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{
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"formula_full": "La4 Mg4 Ti4 Fe4 O24",
"formula_reduced": "LaMgTiFeO6",
"formula_anonymous": "ABCDE6",
"energy": -331.60912844,
"energy_per_atom": -8.290228211,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -306.09712844,
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"updated_at": "2021-11-28T01:35:38.816000Z",
"spacegroup": 7
},
{
"id": "mp-1519688",
"created_at": "2022-09-04T14:41:03.798112Z",
"structure_string": "Ba1 Ca1 Nd1 Nb1 O6\n1.0\n0.000000 -4.318595 -4.318595\n4.318595 -0.000000 -4.318595\n4.318595 -4.318595 -0.000000\nBa Ca Nd Nb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ca\n0.500000 0.500000 0.500000 Nd\n0.000000 0.000000 0.000000 Nb\n0.767114 0.232886 0.232886 O\n0.232886 0.767114 0.767114 O\n0.767114 0.232886 0.767114 O\n0.232886 0.767114 0.232886 O\n0.767114 0.767114 0.232886 O\n0.232886 0.232886 0.767114 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
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"Ca",
"Nd",
"Nb",
"O"
],
"chemical_system": "Ba-Ca-Nb-Nd-O",
"density": 5.262956280987621,
"density_atomic": 0.06207869396944294,
"volume": 161.085863129181,
"volume_molar": 9.70081742210022,
"formula_full": "Ba1 Ca1 Nd1 Nb1 O6",
"formula_reduced": "BaCaNdNbO6",
"formula_anonymous": "ABCDE6",
"energy": -80.84633554999999,
"energy_per_atom": -8.084633555,
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"energy_uncorrected": -76.72433555,
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"updated_at": "2021-11-28T01:35:13.499000Z",
"spacegroup": 216
},
{
"id": "mp-1520523",
"created_at": "2022-09-04T14:41:36.852742Z",
"structure_string": "Ba2 Sr2 Tb2 Sb2 O12\n1.0\n5.976392 0.009640 0.009618\n0.011650 5.976476 -0.012439\n0.015748 -0.015601 8.443569\nBa Sr Tb Sb O\n2 2 2 2 12\ndirect\n0.996383 0.015232 0.249837 Ba\n0.003617 0.984768 0.750163 Ba\n0.502888 0.525312 0.251403 Sr\n0.497112 0.474688 0.748597 Sr\n0.500000 0.000000 -0.000000 Tb\n-0.000000 0.500000 0.500000 Tb\n-0.000000 0.500000 -0.000000 Sb\n0.500000 0.000000 0.500000 Sb\n0.212980 0.241550 0.971615 O\n0.295182 0.734167 0.531842 O\n0.787020 0.758450 0.028385 O\n0.704818 0.265833 0.468158 O\n0.262521 0.707707 0.965619 O\n0.241838 0.213965 0.524006 O\n0.737479 0.292293 0.034381 O\n0.758162 0.786035 0.475994 O\n0.452753 0.977160 0.264420 O\n0.065819 0.499760 0.235009 O\n0.547247 0.022840 0.735580 O\n0.934181 0.500240 0.764991 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
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"Sr",
"Tb",
"Sb",
"O"
],
"chemical_system": "Ba-O-Sb-Sr-Tb",
"density": 6.625241399512211,
"density_atomic": 0.06631687114458854,
"volume": 301.5823825040636,
"volume_molar": 9.080857790878163,
"formula_full": "Ba2 Sr2 Tb2 Sb2 O12",
"formula_reduced": "BaSrTbSbO6",
"formula_anonymous": "ABCDE6",
"energy": -145.68519413,
"energy_per_atom": -7.2842597065,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -137.44119413,
"band_gap": 3.5885,
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"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:25.728000Z",
"spacegroup": 2
}
]
}