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{
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{
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{
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{
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"structure_string": "Mn6 O1 F11\n1.0\n3.456681 -10.588229 0.000000\n3.456681 10.588229 0.000000\n0.000000 0.000000 3.303829\nMn O F\n6 1 11\ndirect\n0.984477 0.984477 0.000000 Mn\n0.167272 0.833905 0.500000 Mn\n0.522077 0.522077 0.500000 Mn\n0.333927 0.665844 0.000000 Mn\n0.665844 0.333927 0.000000 Mn\n0.833905 0.167272 0.500000 Mn\n0.693992 0.693992 0.000000 O\n0.066370 0.937674 0.500000 F\n0.971971 0.638567 0.000000 F\n0.303322 0.303322 0.000000 F\n0.638567 0.971971 0.000000 F\n0.268014 0.732146 0.500000 F\n0.596968 0.393750 0.500000 F\n0.732146 0.268014 0.500000 F\n0.393750 0.596968 0.500000 F\n0.027910 0.361478 0.000000 F\n0.361478 0.027910 0.000000 F\n0.937674 0.066370 0.500000 F\n",
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{
"id": "mp-1044218",
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"structure_string": "Ca1 Mo4 O8\n1.0\n5.815716 -3.223879 0.000000\n5.815716 3.223879 0.000000\n4.028594 0.000000 5.290215\nCa Mo O\n1 4 8\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.500000 0.500000 Mo\n0.500000 0.000000 0.500000 Mo\n0.500000 0.500000 0.000000 Mo\n0.000000 0.000000 0.000000 Mo\n0.279397 0.762308 0.762308 O\n0.237692 0.237692 0.720603 O\n0.720603 0.237692 0.237692 O\n0.237692 0.720603 0.237692 O\n0.276975 0.276975 0.276975 O\n0.723025 0.723025 0.723025 O\n0.762308 0.279397 0.762308 O\n0.762308 0.762308 0.279397 O\n",
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{
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{
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{
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"energy_uncorrected": -312.86579173,
"band_gap": 3.9008,
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"is_magnetic": true,
"total_magnetization": 12.0025236,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.417000Z",
"spacegroup": 14
},
{
"id": "mp-981379",
"created_at": "2022-09-04T14:40:32.174476Z",
"structure_string": "Zn3 Cd1 S4\n1.0\n5.572217 0.000000 0.000000\n0.000000 5.572217 0.000000\n0.000000 0.000000 5.572217\nZn Cd S\n3 1 4\ndirect\n0.000000 0.500000 0.500000 Zn\n0.500000 0.000000 0.500000 Zn\n0.500000 0.500000 0.000000 Zn\n0.000000 0.000000 0.000000 Cd\n0.262714 0.262714 0.262714 S\n0.737286 0.737286 0.262714 S\n0.262714 0.737286 0.737286 S\n0.737286 0.262714 0.737286 S\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Zn",
"Cd",
"S"
],
"chemical_system": "Cd-S-Zn",
"density": 4.193195310174079,
"density_atomic": 0.046238732886425146,
"volume": 173.01512175193398,
"volume_molar": 13.024017709983552,
"formula_full": "Zn3 Cd1 S4",
"formula_reduced": "Zn3CdS4",
"formula_anonymous": "AB3C4",
"energy": -29.265177,
"energy_per_atom": -3.658147125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.253177,
"band_gap": 1.6798,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.31e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.428000Z",
"spacegroup": 215
},
{
"id": "mp-541931",
"created_at": "2022-09-04T14:40:31.838727Z",
"structure_string": "Zn1 Cd1 C4 S4 N4\n1.0\n-5.613161 5.613161 2.362996\n5.613161 -5.613161 2.362996\n5.613161 5.613161 -2.362996\nZn Cd C S N\n1 1 4 4 4\ndirect\n0.250000 0.750000 0.500000 Zn\n0.000000 0.000000 0.000000 Cd\n0.383037 0.033211 0.201367 C\n0.966789 0.168156 0.349825 C\n0.818331 0.616963 0.650175 C\n0.831844 0.181669 0.798633 C\n0.447716 0.172811 0.042209 S\n0.827189 0.869399 0.274905 S\n0.594494 0.552284 0.725095 S\n0.130601 0.405506 0.957791 S\n0.343696 0.935205 0.315149 N\n0.064795 0.379943 0.408491 N\n0.971453 0.656304 0.591509 N\n0.620057 0.028547 0.684851 N\n",
"nsites": 14,
"nelements": 5,
"elements": [
"Zn",
"Cd",
"C",
"S",
"N"
],
"chemical_system": "C-Cd-N-S-Zn",
"density": 2.2869328552107313,
"density_atomic": 0.04700997927222155,
"volume": 297.8091081242547,
"volume_molar": 12.810345490959438,
"formula_full": "Zn1 Cd1 C4 S4 N4",
"formula_reduced": "ZnCdC4(SN)4",
"formula_anonymous": "ABC4D4E4",
"energy": -91.74042244,
"energy_per_atom": -6.552887317142857,
"energy_above_hull": null,
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"decomposes_to": null,
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"energy_uncorrected": -88.28442244,
"band_gap": 3.4148,
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"is_magnetic": false,
"total_magnetization": 0.0006119,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:52.473000Z",
"spacegroup": 82
}
]
}