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{
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"structure_string": "Pu2 Te6\n1.0\n2.163995 -12.431285 0.000000\n2.163995 12.431285 0.000000\n0.000000 0.000000 4.374745\nPu Te\n2 6\ndirect\n0.168413 0.831587 0.750000 Pu\n0.831587 0.168413 0.250000 Pu\n0.927617 0.072383 0.750000 Te\n0.072383 0.927617 0.250000 Te\n0.572808 0.427192 0.750000 Te\n0.427192 0.572808 0.250000 Te\n0.297787 0.702213 0.750000 Te\n0.702213 0.297787 0.250000 Te\n",
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"structure_string": "Cr1 Fe3 Sn2 P6 O24\n1.0\n7.680020 -4.333872 0.000000\n7.680020 4.333872 0.000000\n5.234395 0.000000 7.096919\nCr Fe Sn P O\n1 3 2 6 24\ndirect\n0.855127 0.855127 0.855127 Cr\n0.148620 0.148620 0.148620 Fe\n0.350628 0.350628 0.350628 Fe\n0.648166 0.648166 0.648166 Fe\n0.002996 0.002996 0.002996 Sn\n0.499189 0.499189 0.499189 Sn\n0.039273 0.463594 0.749243 P\n0.957214 0.540767 0.248819 P\n0.248819 0.957214 0.540767 P\n0.540767 0.248819 0.957214 P\n0.463594 0.749243 0.039273 P\n0.749243 0.039273 0.463594 P\n0.509475 0.300948 0.114235 O\n0.114235 0.509475 0.300948 O\n0.269900 0.917465 0.059335 O\n0.300948 0.114235 0.509475 O\n0.619833 0.801453 0.006403 O\n0.441707 0.582953 0.235069 O\n0.917465 0.059335 0.269900 O\n0.582953 0.235069 0.441707 O\n0.992214 0.383531 0.195991 O\n0.235069 0.441707 0.582953 O\n0.936454 0.733330 0.081758 O\n0.195991 0.992214 0.383531 O\n0.801453 0.006403 0.619833 O\n0.059335 0.269900 0.917465 O\n0.763781 0.560794 0.415723 O\n0.006403 0.619833 0.801453 O\n0.415723 0.763781 0.560794 O\n0.081758 0.936454 0.733330 O\n0.560794 0.415723 0.763781 O\n0.383531 0.195991 0.992214 O\n0.692780 0.886796 0.494432 O\n0.733330 0.081758 0.936454 O\n0.886796 0.494432 0.692780 O\n0.494432 0.692780 0.886796 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
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"P",
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],
"chemical_system": "Cr-Fe-O-P-Sn",
"density": 3.6090085817222475,
"density_atomic": 0.07620162367913916,
"volume": 472.43087826559406,
"volume_molar": 7.902903467460644,
"formula_full": "Cr1 Fe3 Sn2 P6 O24",
"formula_reduced": "CrFe3Sn2(PO4)6",
"formula_anonymous": "AB2C3D6E24",
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"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -253.49261819,
"band_gap": 0.0377999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.173465,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:33.547000Z",
"spacegroup": 146
},
{
"id": "mp-1520501",
"created_at": "2022-09-04T14:44:25.842258Z",
"structure_string": "Ca1 Eu1 Hf4 O12\n1.0\n0.000000 -3.920425 -4.018646\n0.000000 -3.920425 4.018646\n-8.023343 0.000000 0.000000\nCa Eu Hf O\n1 1 4 12\ndirect\n0.482239 0.517761 0.000000 Ca\n0.028526 0.971474 0.500000 Eu\n0.499298 -0.000720 0.250682 Hf\n0.499298 -0.000720 0.749318 Hf\n0.000720 0.500702 0.749318 Hf\n0.000720 0.500702 0.250682 Hf\n0.197471 0.197679 0.249291 O\n0.802321 0.802529 0.249291 O\n0.802321 0.802529 0.750709 O\n0.197471 0.197679 0.750709 O\n0.304395 0.695605 0.303832 O\n0.696170 0.303830 0.196136 O\n0.696170 0.303830 0.803864 O\n0.304395 0.695605 0.696168 O\n0.450321 0.939280 0.000000 O\n0.549321 0.061381 0.500000 O\n0.060720 0.549679 0.000000 O\n0.938619 0.450679 0.500000 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
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"Eu",
"Hf",
"O"
],
"chemical_system": "Ca-Eu-Hf-O",
"density": 7.211923730820875,
"density_atomic": 0.07119905829272945,
"volume": 252.8123325170171,
"volume_molar": 8.458174734896678,
"formula_full": "Ca1 Eu1 Hf4 O12",
"formula_reduced": "CaEuHf4O12",
"formula_anonymous": "ABC4D12",
"energy": -170.26027458,
"energy_per_atom": -9.458904143333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -162.01627458,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.1748813,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:37.798000Z",
"spacegroup": 38
}
]
}