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{
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{
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"structure_string": "Zn12 Si12 W8 O48\n1.0\n-6.068668 6.068668 6.068668\n6.068668 -6.068668 6.068668\n6.068668 6.068668 -6.068668\nZn Si W O\n12 12 8 48\ndirect\n0.250000 0.375000 0.125000 Zn\n0.750000 0.125000 0.375000 Zn\n0.375000 0.125000 0.250000 Zn\n0.125000 0.375000 0.750000 Zn\n0.250000 0.875000 0.625000 Zn\n0.125000 0.250000 0.375000 Zn\n0.625000 0.250000 0.875000 Zn\n0.750000 0.625000 0.875000 Zn\n0.875000 0.750000 0.625000 Zn\n0.875000 0.625000 0.250000 Zn\n0.625000 0.875000 0.750000 Zn\n0.375000 0.750000 0.125000 Zn\n0.125000 0.750000 0.875000 Si\n0.875000 0.250000 0.125000 Si\n0.750000 0.375000 0.625000 Si\n0.125000 0.875000 0.250000 Si\n0.250000 0.125000 0.875000 Si\n0.375000 0.625000 0.750000 Si\n0.375000 0.250000 0.625000 Si\n0.875000 0.125000 0.750000 Si\n0.625000 0.375000 0.250000 Si\n0.750000 0.875000 0.125000 Si\n0.250000 0.625000 0.375000 Si\n0.625000 0.750000 0.375000 Si\n0.500000 0.000000 0.000000 W\n0.500000 0.500000 0.000000 W\n0.000000 0.500000 0.500000 W\n0.000000 0.000000 0.500000 W\n0.500000 0.500000 0.500000 W\n0.000000 0.500000 0.000000 W\n0.500000 0.000000 0.500000 W\n0.000000 0.000000 0.000000 W\n0.592717 0.893771 0.373241 O\n0.373241 0.592717 0.893771 O\n0.280524 0.301054 0.907283 O\n0.479470 0.606229 0.198946 O\n0.301054 0.893771 0.020530 O\n0.126759 0.020530 0.219476 O\n0.373241 0.280524 0.479470 O\n0.893771 0.373241 0.592717 O\n0.198946 0.219476 0.592717 O\n0.479470 0.373241 0.280524 O\n0.893771 0.020530 0.301054 O\n0.606229 0.907283 0.126759 O\n0.907283 0.126759 0.606229 O\n0.280524 0.479470 0.373241 O\n0.592717 0.198946 0.219476 O\n0.219476 0.592717 0.198946 O\n0.020530 0.301054 0.893771 O\n0.907283 0.280524 0.301054 O\n0.020530 0.219476 0.126759 O\n0.801054 0.780524 0.407283 O\n0.198946 0.479470 0.606229 O\n0.606229 0.198946 0.479470 O\n0.219476 0.126759 0.020530 O\n0.126759 0.606229 0.907283 O\n0.407283 0.106229 0.626759 O\n0.626759 0.407283 0.106229 O\n0.719476 0.698946 0.092717 O\n0.520530 0.393771 0.801054 O\n0.698946 0.106229 0.979470 O\n0.873241 0.979470 0.780524 O\n0.626759 0.719476 0.520530 O\n0.106229 0.626759 0.407283 O\n0.873241 0.393771 0.092717 O\n0.780524 0.873241 0.979470 O\n0.393771 0.801054 0.520530 O\n0.698946 0.092717 0.719476 O\n0.801054 0.520530 0.393771 O\n0.979470 0.780524 0.873241 O\n0.092717 0.719476 0.698946 O\n0.979470 0.698946 0.106229 O\n0.780524 0.407283 0.801054 O\n0.407283 0.801054 0.780524 O\n0.719476 0.520530 0.626759 O\n0.092717 0.873241 0.393771 O\n0.393771 0.092717 0.873241 O\n0.106229 0.979470 0.698946 O\n0.520530 0.626759 0.719476 O\n0.301054 0.907283 0.280524 O\n",
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{
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"structure_string": "Ba6 Lu2 W3 O18\n1.0\n14.543689 -2.962293 0.000000\n14.543689 2.962293 0.000000\n13.940322 0.000000 5.095242\nBa Lu W O\n6 2 3 18\ndirect\n0.636728 0.636728 0.636728 Ba\n0.363272 0.363272 0.363272 Ba\n0.813282 0.813282 0.813282 Ba\n0.186718 0.186718 0.186718 Ba\n0.912218 0.912218 0.912218 Ba\n0.087782 0.087782 0.087782 Ba\n0.724399 0.724399 0.724399 Lu\n0.275601 0.275601 0.275601 Lu\n0.552585 0.552585 0.552585 W\n0.447415 0.447415 0.447415 W\n0.000000 0.000000 0.000000 W\n0.131225 0.131225 0.659881 O\n0.659881 0.131225 0.131225 O\n0.131225 0.659881 0.131225 O\n0.868775 0.340119 0.868775 O\n0.868775 0.868775 0.340119 O\n0.340119 0.868775 0.868775 O\n0.573345 0.573345 0.105146 O\n0.105146 0.573345 0.573345 O\n0.573345 0.105146 0.573345 O\n0.426655 0.894854 0.426655 O\n0.426655 0.426655 0.894854 O\n0.787021 0.310158 0.310158 O\n0.310158 0.310158 0.787021 O\n0.310158 0.787021 0.310158 O\n0.689842 0.212979 0.689842 O\n0.212979 0.689842 0.689842 O\n0.689842 0.689842 0.212979 O\n0.894854 0.426655 0.426655 O\n",
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"nelements": 4,
"elements": [
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],
"chemical_system": "Ba-Lu-O-W",
"density": 7.615227472090026,
"density_atomic": 0.06605422402771219,
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"volume_molar": 9.116965415373723,
"formula_full": "Ba6 Lu2 W3 O18",
"formula_reduced": "Ba6Lu2(WO6)3",
"formula_anonymous": "A2B3C6D18",
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"energy_per_atom": -8.236967478275862,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -213.19205687,
"band_gap": 2.9903,
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"updated_at": "2021-11-28T01:36:19.294000Z",
"spacegroup": 166
},
{
"id": "mp-1183323",
"created_at": "2022-09-04T14:43:54.833524Z",
"structure_string": "Ba3 Mn1\n1.0\n0.000000 4.455067 4.455067\n4.455067 0.000000 4.455067\n4.455067 4.455067 0.000000\nBa Mn\n3 1\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Mn\n",
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"elements": [
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],
"chemical_system": "Ba-Mn",
"density": 4.384276856378131,
"density_atomic": 0.022618681034133982,
"volume": 176.84497137404153,
"volume_molar": 26.62463275781622,
"formula_full": "Ba3 Mn1",
"formula_reduced": "Ba3Mn",
"formula_anonymous": "AB3",
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -13.04557042,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:36.198000Z",
"spacegroup": 225
},
{
"id": "mp-1096795",
"created_at": "2022-09-04T14:43:54.839792Z",
"structure_string": "Y1 Ag1 S2\n1.0\n7.092914 -1.997331 0.000000\n7.092914 1.997331 0.000000\n6.530475 0.000000 3.413452\nY Ag S\n1 1 2\ndirect\n0.999561 0.999561 0.999561 Y\n0.148789 0.148789 0.148789 Ag\n0.266162 0.266162 0.266162 S\n0.744488 0.744488 0.744488 S\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Y",
"Ag",
"S"
],
"chemical_system": "Ag-S-Y",
"density": 4.479519026095199,
"density_atomic": 0.041358183779156864,
"volume": 96.71604588245641,
"volume_molar": 14.560941051369275,
"formula_full": "Y1 Ag1 S2",
"formula_reduced": "YAgS2",
"formula_anonymous": "ABC2",
"energy": -23.79833125,
"energy_per_atom": -5.9495828125,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -22.79233125,
"band_gap": 1.7042000000000006,
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"total_magnetization": 0.0027579,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:37.120000Z",
"spacegroup": 160
}
]
}