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{
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{
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{
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"structure_string": "Ba2 Tm4 O8\n1.0\n1.703796 -5.609603 0.000000\n1.703796 5.609603 0.000000\n0.000000 0.000000 11.399810\nBa Tm O\n2 4 8\ndirect\n0.889362 0.110638 0.250000 Ba\n0.110638 0.889362 0.750000 Ba\n0.635373 0.364627 0.429727 Tm\n0.635373 0.364627 0.070273 Tm\n0.364627 0.635373 0.570273 Tm\n0.364627 0.635373 0.929727 Tm\n0.000000 0.000000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.566723 0.433277 0.250000 O\n0.740015 0.259985 0.600642 O\n0.740015 0.259985 0.899358 O\n0.433277 0.566723 0.750000 O\n0.259985 0.740015 0.399358 O\n0.259985 0.740015 0.100642 O\n",
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{
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{
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"structure_string": "Ba2 Tm1 Re1 O6\n1.0\n0.000000 4.205848 4.205848\n4.205848 0.000000 4.205848\n4.205848 4.205848 0.000000\nBa Tm Re O\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.500000 0.500000 0.500000 Tm\n0.000000 0.000000 0.000000 Re\n0.763024 0.763024 0.236976 O\n0.763024 0.236976 0.763024 O\n0.236976 0.763024 0.236976 O\n0.763024 0.236976 0.236976 O\n0.236976 0.236976 0.763024 O\n0.236976 0.763024 0.763024 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ba",
"Tm",
"Re",
"O"
],
"chemical_system": "Ba-O-Re-Tm",
"density": 8.099725965829986,
"density_atomic": 0.06720619145833287,
"volume": 148.7958145374135,
"volume_molar": 8.960693396431582,
"formula_full": "Ba2 Tm1 Re1 O6",
"formula_reduced": "Ba2TmReO6",
"formula_anonymous": "ABC2D6",
"energy": -81.17312818,
"energy_per_atom": -8.117312818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.05112818,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0035358,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:06.053000Z",
"spacegroup": 225
},
{
"id": "mp-1206036",
"created_at": "2022-09-04T14:40:27.931489Z",
"structure_string": "Ba2 Tm1 Pa1 O6\n1.0\n-4.403734 -4.403734 0.000000\n-4.403734 0.000000 -4.403734\n0.000000 -4.403734 -4.403734\nBa Tm Pa O\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.500000 0.500000 0.500000 Tm\n0.000000 0.000000 0.000000 Pa\n0.752161 0.752161 0.247839 O\n0.247839 0.247839 0.752161 O\n0.752161 0.247839 0.752161 O\n0.247839 0.752161 0.247839 O\n0.247839 0.752161 0.752161 O\n0.752161 0.247839 0.247839 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ba",
"Tm",
"Pa",
"O"
],
"chemical_system": "Ba-O-Pa-Tm",
"density": 7.491976720415617,
"density_atomic": 0.05854728622201277,
"volume": 170.8021096328829,
"volume_molar": 10.285943463141727,
"formula_full": "Ba2 Tm1 Pa1 O6",
"formula_reduced": "Ba2TmPaO6",
"formula_anonymous": "ABC2D6",
"energy": -85.31042887,
"energy_per_atom": -8.531042887,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.18842887,
"band_gap": 3.4494,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.1e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.616000Z",
"spacegroup": 225
}
]
}