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{
"id": "mp-1186443",
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{
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"formula_full": "Zn4 H48 I8 N16",
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{
"id": "mp-1094447",
"created_at": "2022-09-04T14:45:31.256657Z",
"structure_string": "Y3 Mg3\n1.0\n1.735384 -8.770341 0.000000\n1.735384 8.770341 0.000000\n0.000000 0.000000 5.493040\nY Mg\n3 3\ndirect\n0.989887 0.010113 0.000000 Y\n0.665822 0.334178 0.000000 Y\n0.788269 0.211731 0.500000 Y\n0.331798 0.668202 0.000000 Mg\n0.108627 0.891373 0.500000 Mg\n0.448931 0.551069 0.500000 Mg\n",
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{
"id": "mp-1226687",
"created_at": "2022-09-04T14:47:38.781565Z",
"structure_string": "Cs6 Sb10 Se18\n1.0\n13.300287 4.897387 0.000000\n-13.300287 4.897387 0.000000\n0.000000 2.754505 9.378393\nCs Sb Se\n6 10 18\ndirect\n0.415925 0.584075 0.500000 Cs\n0.584075 0.415925 0.500000 Cs\n0.012338 0.443817 0.241184 Cs\n0.443817 0.012338 0.241184 Cs\n0.987662 0.556183 0.758816 Cs\n0.556183 0.987662 0.758816 Cs\n0.037407 0.281343 0.840463 Sb\n0.281343 0.037407 0.840463 Sb\n0.962593 0.718657 0.159537 Sb\n0.718657 0.962593 0.159537 Sb\n0.422603 0.577397 0.000000 Sb\n0.577397 0.422603 0.000000 Sb\n0.927136 0.072864 0.500000 Sb\n0.072864 0.927136 0.500000 Sb\n0.132873 0.132873 0.108963 Sb\n0.867127 0.867127 0.891037 Sb\n0.999771 0.315372 0.596423 Se\n0.315372 0.999771 0.596423 Se\n0.000229 0.684628 0.403577 Se\n0.684628 0.000229 0.403577 Se\n0.246770 0.562384 0.847896 Se\n0.562384 0.246770 0.847896 Se\n0.753230 0.437616 0.152104 Se\n0.437616 0.753230 0.152104 Se\n0.124792 0.124792 0.629879 Se\n0.875208 0.875208 0.370121 Se\n0.372288 0.372288 0.871801 Se\n0.627712 0.627712 0.128199 Se\n0.806709 0.193291 0.000000 Se\n0.193291 0.806709 0.000000 Se\n0.152811 0.305339 0.226297 Se\n0.305339 0.152811 0.226297 Se\n0.847189 0.694661 0.773703 Se\n0.694661 0.847189 0.773703 Se\n",
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{
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"created_at": "2022-09-04T14:40:20.056986Z",
"structure_string": "Na8 Sn2 S8\n1.0\n7.929371 0.000000 0.000000\n0.000000 7.929371 0.000000\n0.000000 0.000000 7.006016\nNa Sn S\n8 2 8\ndirect\n0.198201 0.406389 0.030883 Na\n0.593611 0.198201 0.969117 Na\n0.406389 0.801799 0.969117 Na\n0.801799 0.593611 0.030883 Na\n0.698201 0.093611 0.469117 Na\n0.301799 0.906389 0.469117 Na\n0.906389 0.698201 0.530883 Na\n0.093611 0.301799 0.530883 Na\n0.000000 0.000000 0.000000 Sn\n0.500000 0.500000 0.500000 Sn\n0.260776 0.592481 0.689459 S\n0.739224 0.407519 0.689459 S\n0.092481 0.760776 0.189459 S\n0.239224 0.092481 0.810541 S\n0.760776 0.907519 0.810541 S\n0.907519 0.239224 0.189459 S\n0.592481 0.739224 0.310541 S\n0.407519 0.260776 0.310541 S\n",
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"formula_full": "Na8 Sn2 S8",
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{
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{
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{
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{
"id": "mp-1209644",
"created_at": "2022-09-04T14:41:24.916236Z",
"structure_string": "Sm2 In4 Cu18\n1.0\n0.000000 0.000000 5.023615\n8.465115 0.000000 0.000000\n0.000000 8.465115 0.000000\nSm In Cu\n2 4 18\ndirect\n0.000000 0.000000 0.000000 Sm\n0.000000 0.500000 0.500000 Sm\n0.000000 0.623332 0.123332 In\n0.000000 0.376668 0.876668 In\n0.000000 0.876668 0.623332 In\n0.000000 0.123332 0.376668 In\n0.500000 0.000000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.500000 0.063290 0.205626 Cu\n0.500000 0.936710 0.794374 Cu\n0.500000 0.794374 0.063290 Cu\n0.500000 0.436710 0.705626 Cu\n0.500000 0.205626 0.936710 Cu\n0.500000 0.563290 0.294374 Cu\n0.500000 0.705626 0.563290 Cu\n0.500000 0.294374 0.436710 Cu\n0.246012 0.176510 0.676510 Cu\n0.753988 0.823490 0.323490 Cu\n0.246012 0.823490 0.323490 Cu\n0.246012 0.323490 0.176510 Cu\n0.753988 0.323490 0.176510 Cu\n0.753988 0.176510 0.676510 Cu\n0.753988 0.676510 0.823490 Cu\n0.246012 0.676510 0.823490 Cu\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Sm",
"In",
"Cu"
],
"chemical_system": "Cu-In-Sm",
"density": 8.781989406658234,
"density_atomic": 0.06666980245359477,
"volume": 359.9830675470367,
"volume_molar": 9.03278626660351,
"formula_full": "Sm2 In4 Cu18",
"formula_reduced": "SmIn2Cu9",
"formula_anonymous": "AB2C9",
"energy": -97.37493314,
"energy_per_atom": -4.057288880833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -97.37493314,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.93e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.187000Z",
"spacegroup": 127
},
{
"id": "mp-1067235",
"created_at": "2022-09-04T14:41:48.383296Z",
"structure_string": "Ba2 Si2\n1.0\n-0.003939 0.041963 4.198070\n5.029014 -0.014329 0.007161\n-2.497305 6.078305 0.034511\nBa Si\n2 2\ndirect\n0.740762 0.637204 0.274436 Ba\n0.259235 0.362791 0.725552 Ba\n0.752675 0.943375 0.886975 Si\n0.247328 0.056630 0.113038 Si\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ba",
"Si"
],
"chemical_system": "Ba-Si",
"density": 4.286153703730488,
"density_atomic": 0.031209033092154885,
"volume": 128.1680207197926,
"volume_molar": 19.29614654262969,
"formula_full": "Ba2 Si2",
"formula_reduced": "BaSi",
"formula_anonymous": "AB",
"energy": -16.2296434,
"energy_per_atom": -4.05741085,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.3716434,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001458,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.499000Z",
"spacegroup": 12
}
]
}