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"created_at": "2022-09-04T14:40:52.718717Z",
"structure_string": "Ba3 Mg1 Ta2 O9\n1.0\n2.921711 -5.060552 0.000000\n2.921711 5.060552 0.000000\n0.000000 0.000000 7.178666\nBa Mg Ta O\n3 1 2 9\ndirect\n0.333333 0.666667 0.664124 Ba\n0.000000 0.000000 0.000000 Ba\n0.666667 0.333333 0.335876 Ba\n0.000000 0.000000 0.500000 Mg\n0.333333 0.666667 0.176752 Ta\n0.666667 0.333333 0.823248 Ta\n0.827906 0.172094 0.675424 O\n0.827906 0.655812 0.675424 O\n0.344188 0.172094 0.675424 O\n0.655812 0.827906 0.324576 O\n0.172094 0.344188 0.324576 O\n0.172094 0.827906 0.324576 O\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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"elements": [
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"Ta",
"O"
],
"chemical_system": "Ba-Mg-O-Ta",
"density": 7.3700835304400085,
"density_atomic": 0.07066142125759588,
"volume": 212.27990794747208,
"volume_molar": 8.522529907863465,
"formula_full": "Ba3 Mg1 Ta2 O9",
"formula_reduced": "Ba3MgTa2O9",
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"is_stable": null,
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"energy_uncorrected": -120.66555818,
"band_gap": 3.2733,
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"updated_at": "2021-11-28T01:35:01.882000Z",
"spacegroup": 164
},
{
"id": "mp-1065609",
"created_at": "2022-09-04T14:40:52.723247Z",
"structure_string": "Gd1 Tl1 Te2\n1.0\n8.263886 -2.258764 0.000000\n8.263886 2.258764 0.000000\n7.646500 0.000000 3.863272\nGd Tl Te\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Gd\n0.500000 0.500000 0.500000 Tl\n0.737715 0.737715 0.737715 Te\n0.262285 0.262285 0.262285 Te\n",
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"elements": [
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"Tl",
"Te"
],
"chemical_system": "Gd-Te-Tl",
"density": 7.101931052910508,
"density_atomic": 0.02773444850219473,
"volume": 144.2249698847794,
"volume_molar": 21.713576743822564,
"formula_full": "Gd1 Tl1 Te2",
"formula_reduced": "GdTlTe2",
"formula_anonymous": "ABC2",
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"energy_uncorrected": -27.03528165,
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"updated_at": "2021-11-28T01:34:58.798000Z",
"spacegroup": 166
},
{
"id": "mp-560493",
"created_at": "2022-09-04T14:40:52.744638Z",
"structure_string": "Ba4 V2 Cu6 S12\n1.0\n4.491045 7.607263 0.000000\n-4.491045 7.607263 0.000000\n0.000000 7.387178 7.821913\nBa V Cu S\n4 2 6 12\ndirect\n0.854850 0.785110 0.055567 Ba\n0.214890 0.145150 0.444433 Ba\n0.145150 0.214890 0.944433 Ba\n0.785110 0.854850 0.555567 Ba\n0.361383 0.638617 0.250000 V\n0.638617 0.361383 0.750000 V\n0.323184 0.653651 0.507617 Cu\n0.653651 0.323184 0.007617 Cu\n0.334098 0.665902 0.750000 Cu\n0.665902 0.334098 0.250000 Cu\n0.676816 0.346349 0.492383 Cu\n0.346349 0.676816 0.992383 Cu\n0.615815 0.615506 0.017959 S\n0.695450 0.064428 0.237877 S\n0.384184 0.384494 0.982041 S\n0.651965 0.104872 0.756575 S\n0.304550 0.935572 0.762123 S\n0.064428 0.695450 0.737877 S\n0.348035 0.895128 0.243425 S\n0.384494 0.384185 0.482041 S\n0.104872 0.651965 0.256575 S\n0.935572 0.304550 0.262123 S\n0.615506 0.615815 0.517959 S\n0.895128 0.348035 0.743425 S\n",
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"elements": [
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"V",
"Cu",
"S"
],
"chemical_system": "Ba-Cu-S-V",
"density": 4.403275200205385,
"density_atomic": 0.04490476491928552,
"volume": 534.4644392001387,
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"formula_full": "Ba4 V2 Cu6 S12",
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"updated_at": "2021-11-28T01:35:08.320000Z",
"spacegroup": 15
}
]
}