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{
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{
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{
"id": "mp-863021",
"created_at": "2022-09-04T14:40:23.550566Z",
"structure_string": "Ba2 Sc2 O5\n1.0\n4.186563 0.000000 0.000000\n0.000000 4.186563 0.000000\n0.000000 0.000000 8.307154\nBa Sc O\n2 2 5\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Ba\n0.500000 0.500000 0.261341 Sc\n0.500000 0.500000 0.738659 Sc\n0.500000 0.000000 0.220696 O\n0.500000 0.000000 0.779304 O\n0.000000 0.500000 0.220696 O\n0.000000 0.500000 0.779304 O\n0.500000 0.500000 0.500000 O\n",
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{
"id": "mp-1103664",
"created_at": "2022-09-04T14:40:44.097019Z",
"structure_string": "Ba2 Sc2 Cu2 S6\n1.0\n1.955569 -6.754559 0.000000\n1.955569 6.754559 0.000000\n0.000000 0.000000 9.818749\nBa Sc Cu S\n2 2 2 6\ndirect\n0.253732 0.746268 0.250000 Ba\n0.746268 0.253732 0.750000 Ba\n0.000000 0.000000 0.500000 Sc\n0.000000 0.000000 0.000000 Sc\n0.532684 0.467316 0.250000 Cu\n0.467316 0.532684 0.750000 Cu\n0.625771 0.374229 0.446509 S\n0.374229 0.625771 0.553491 S\n0.625771 0.374229 0.053491 S\n0.374229 0.625771 0.946509 S\n0.935901 0.064099 0.250000 S\n0.064099 0.935901 0.750000 S\n",
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{
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{
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"chemical_system": "Ba-O-Pa-Sc",
"density": 6.675567718868648,
"density_atomic": 0.06216917016425025,
"volume": 160.85143124124244,
"volume_molar": 9.686699603822236,
"formula_full": "Ba2 Sc1 Pa1 O6",
"formula_reduced": "Ba2ScPaO6",
"formula_anonymous": "ABC2D6",
"energy": -87.02678197,
"energy_per_atom": -8.702678197000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.90478197,
"band_gap": 3.3981000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.91e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.274000Z",
"spacegroup": 225
}
]
}