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{
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{
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"structure_string": "Ba4 Sr1 Sn5 O15\n1.0\n4.177114 0.000000 0.000000\n0.000000 4.177114 0.000000\n0.000000 0.000000 20.884049\nBa Sr Sn O\n4 1 5 15\ndirect\n0.500000 0.500000 0.199665 Ba\n0.500000 0.500000 0.400003 Ba\n0.500000 0.500000 0.599997 Ba\n0.500000 0.500000 0.800335 Ba\n0.500000 0.500000 0.000000 Sr\n0.000000 0.000000 0.900738 Sn\n0.000000 0.000000 0.099262 Sn\n0.000000 0.000000 0.299910 Sn\n0.000000 0.000000 0.500000 Sn\n0.000000 0.000000 0.700090 Sn\n0.000000 0.000000 0.000000 O\n0.000000 0.000000 0.199673 O\n0.000000 0.000000 0.400007 O\n0.000000 0.000000 0.599993 O\n0.000000 0.000000 0.800327 O\n0.000000 0.500000 0.901699 O\n0.000000 0.500000 0.098301 O\n0.000000 0.500000 0.299981 O\n0.000000 0.500000 0.500000 O\n0.000000 0.500000 0.700019 O\n0.500000 0.000000 0.901699 O\n0.500000 0.000000 0.098301 O\n0.500000 0.000000 0.299981 O\n0.500000 0.000000 0.500000 O\n0.500000 0.000000 0.700019 O\n",
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{
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{
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"created_at": "2022-09-04T14:39:12.814898Z",
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{
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{
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{
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"created_at": "2022-09-04T14:41:24.699682Z",
"structure_string": "Ba2 Sn3 O7\n1.0\n3.884065 0.000000 0.000000\n0.000000 4.054293 0.000000\n0.000000 0.000000 13.727639\nBa Sn O\n2 3 7\ndirect\n0.000000 0.000000 0.790712 Ba\n0.000000 0.000000 0.209288 Ba\n0.500000 0.500000 0.604495 Sn\n0.500000 0.500000 0.395505 Sn\n0.500000 0.500000 0.000000 Sn\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.661326 O\n0.000000 0.500000 0.338674 O\n0.500000 0.000000 0.652919 O\n0.500000 0.000000 0.347081 O\n0.500000 0.500000 0.856660 O\n0.500000 0.500000 0.143340 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ba",
"Sn",
"O"
],
"chemical_system": "Ba-O-Sn",
"density": 5.705736499451551,
"density_atomic": 0.055511603871361996,
"volume": 216.17101944681346,
"volume_molar": 10.848435894511733,
"formula_full": "Ba2 Sn3 O7",
"formula_reduced": "Ba2Sn3O7",
"formula_anonymous": "A2B3C7",
"energy": -76.64085023,
"energy_per_atom": -6.386737519166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.83185023,
"band_gap": 0.0710999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009524,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.792000Z",
"spacegroup": 47
},
{
"id": "mp-1178513",
"created_at": "2022-09-04T14:40:56.327816Z",
"structure_string": "Ba2 Sn2 O6\n1.0\n-2.961375 2.968105 4.183936\n2.961375 -2.968105 4.183936\n2.961375 2.968105 -4.183936\nBa Sn O\n2 2 6\ndirect\n0.249983 0.750000 0.499983 Ba\n0.750017 0.250000 0.500017 Ba\n0.000000 0.000000 0.000000 Sn\n0.500000 0.500000 0.000000 Sn\n0.765463 0.265463 0.000000 O\n0.234537 0.734537 0.000000 O\n0.726054 0.750000 0.976054 O\n0.765463 0.765463 0.500000 O\n0.234537 0.234537 0.500000 O\n0.273946 0.250000 0.023946 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Ba",
"Sn",
"O"
],
"chemical_system": "Ba-O-Sn",
"density": 6.864126368631641,
"density_atomic": 0.06798017992754209,
"volume": 147.10169950504223,
"volume_molar": 8.858671404545868,
"formula_full": "Ba2 Sn2 O6",
"formula_reduced": "BaSnO3",
"formula_anonymous": "ABC3",
"energy": -67.41308211,
"energy_per_atom": -6.741308211000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.29108210999999,
"band_gap": 0.6650999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3.54e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.151000Z",
"spacegroup": 74
}
]
}