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{
"id": "mp-1518521",
"created_at": "2022-09-04T14:39:19.291432Z",
"structure_string": "Sr1 Sm1 Fe1 Sn1 O6\n1.0\n0.000000 -4.015192 -4.015192\n4.015192 0.000000 -4.015192\n4.015192 -4.015192 0.000000\nSr Sm Fe Sn O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sm\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Sn\n0.753209 0.246791 0.246791 O\n0.246791 0.753209 0.753209 O\n0.753209 0.246791 0.753209 O\n0.246791 0.753209 0.246791 O\n0.753209 0.753209 0.246791 O\n0.246791 0.246791 0.753209 O\n",
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{
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"formula_full": "Sr1 Sm1 Hf1 Cr1 O6",
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{
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{
"id": "mp-1523021",
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"structure_string": "Ba4 Ca4 Eu4 W4 O24\n1.0\n8.555095 0.000000 0.000000\n0.000000 8.510930 0.000000\n0.000000 0.000000 8.530259\nBa Ca Eu W O\n4 4 4 4 24\ndirect\n-0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n-0.000000 0.000000 0.500000 Ba\n-0.000000 0.500000 0.500000 Ca\n0.500000 0.000000 0.500000 Ca\n0.500000 0.000000 0.000000 Ca\n-0.000000 0.500000 0.000000 Ca\n0.750000 0.750000 0.750000 Eu\n0.250000 0.250000 0.750000 Eu\n0.250000 0.750000 0.250000 Eu\n0.750000 0.250000 0.250000 Eu\n0.250000 0.250000 0.250000 W\n0.750000 0.750000 0.250000 W\n0.750000 0.250000 0.750000 W\n0.250000 0.750000 0.750000 W\n0.025930 0.207137 0.281158 O\n0.974070 0.792863 0.281158 O\n0.974070 0.207137 0.718842 O\n0.025930 0.792863 0.718842 O\n0.291551 0.029764 0.192921 O\n0.291551 0.970236 0.807079 O\n0.708449 0.970236 0.192921 O\n0.708449 0.029764 0.807079 O\n0.202895 0.300024 0.028630 O\n0.797105 0.300024 0.971370 O\n0.202895 0.699976 0.971370 O\n0.797105 0.699976 0.028630 O\n0.474070 0.292863 0.218842 O\n0.525930 0.707137 0.218842 O\n0.525930 0.292863 0.781158 O\n0.474070 0.707137 0.781158 O\n0.208449 0.470236 0.307079 O\n0.208449 0.529764 0.692921 O\n0.791551 0.529764 0.307079 O\n0.791551 0.470236 0.692921 O\n0.297105 0.199976 0.471370 O\n0.702895 0.199976 0.528630 O\n0.297105 0.800024 0.528630 O\n0.702895 0.800024 0.471370 O\n",
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{
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"structure_string": "K4 Ba4 Sm4 Mn4 O24\n1.0\n8.466096 0.000000 0.000000\n0.000000 8.441227 0.000000\n0.000000 0.000000 8.464392\nK Ba Sm Mn O\n4 4 4 4 24\ndirect\n0.500000 0.000000 0.500000 K\n0.500000 0.500000 -0.000000 K\n0.000000 0.500000 -0.000000 K\n0.000000 0.000000 0.500000 K\n0.000000 0.500000 0.500000 Ba\n0.500000 0.000000 -0.000000 Ba\n0.000000 0.000000 -0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.250000 0.250000 0.250000 Sm\n0.750000 0.750000 0.250000 Sm\n0.750000 0.250000 0.750000 Sm\n0.250000 0.750000 0.750000 Sm\n0.750000 0.750000 0.750000 Mn\n0.250000 0.250000 0.750000 Mn\n0.250000 0.750000 0.250000 Mn\n0.750000 0.250000 0.250000 Mn\n0.977437 0.244129 0.257858 O\n0.022564 0.755871 0.257858 O\n0.022564 0.244129 0.742142 O\n0.977437 0.755871 0.742142 O\n0.255621 0.977661 0.234110 O\n0.255621 0.022339 0.765890 O\n0.744379 0.022339 0.234110 O\n0.744379 0.977661 0.765890 O\n0.241704 0.250672 0.977792 O\n0.758296 0.250672 0.022208 O\n0.241704 0.749328 0.022208 O\n0.758296 0.749328 0.977792 O\n0.522563 0.255871 0.242142 O\n0.477436 0.744129 0.242142 O\n0.477436 0.255871 0.757858 O\n0.522563 0.744129 0.757858 O\n0.244379 0.522339 0.265890 O\n0.244379 0.477661 0.734110 O\n0.755621 0.477661 0.265890 O\n0.755621 0.522339 0.734110 O\n0.258296 0.249328 0.522208 O\n0.741704 0.249328 0.477792 O\n0.258296 0.750672 0.477792 O\n0.741704 0.750672 0.522208 O\n",
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{
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"created_at": "2022-09-04T14:39:16.950997Z",
"structure_string": "Ba1 Na1 Ce1 Nb1 O6\n1.0\n0.000000 -4.262530 -4.262530\n4.262530 0.000000 -4.262530\n4.262530 -4.262530 0.000000\nBa Na Ce Nb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Na\n0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.500000 Nb\n0.737102 0.262898 0.262898 O\n0.262898 0.737102 0.737102 O\n0.737102 0.262898 0.737102 O\n0.262898 0.737102 0.262898 O\n0.737102 0.737102 0.262898 O\n0.262898 0.262898 0.737102 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Na",
"Ce",
"Nb",
"O"
],
"chemical_system": "Ba-Ce-Na-Nb-O",
"density": 5.245942469723719,
"density_atomic": 0.06456061495826201,
"volume": 154.89319620739255,
"volume_molar": 9.32788630327216,
"formula_full": "Ba1 Na1 Ce1 Nb1 O6",
"formula_reduced": "BaNaCeNbO6",
"formula_anonymous": "ABCDE6",
"energy": -80.79833808000001,
"energy_per_atom": -8.079833808,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.67633808,
"band_gap": 2.0255999999999994,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.115000Z",
"spacegroup": 216
},
{
"id": "mp-1519927",
"created_at": "2022-09-04T14:39:22.693277Z",
"structure_string": "Ba2 Ca2 Tb2 Sn2 O12\n1.0\n5.952667 -0.003365 0.019919\n-0.002003 6.033460 -0.015612\n0.028985 -0.022035 8.468659\nBa Ca Tb Sn O\n2 2 2 2 12\ndirect\n0.994095 0.032030 0.250456 Ba\n0.005905 0.967970 0.749544 Ba\n0.509858 0.539462 0.254056 Ca\n0.490142 0.460538 0.745944 Ca\n0.500000 0.000000 -0.000000 Tb\n0.000000 0.500000 0.500000 Tb\n0.000000 0.500000 -0.000000 Sn\n0.500000 0.000000 0.500000 Sn\n0.204633 0.226650 0.963423 O\n0.308611 0.713555 0.557219 O\n0.795367 0.773350 0.036577 O\n0.691389 0.286445 0.442781 O\n0.282244 0.696370 0.939127 O\n0.222800 0.205456 0.529438 O\n0.717756 0.303630 0.060873 O\n0.777200 0.794544 0.470562 O\n0.436147 0.936105 0.260465 O\n0.108261 0.497460 0.238190 O\n0.563853 0.063895 0.739535 O\n0.891739 0.502540 0.761810 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"Tb",
"Sn",
"O"
],
"chemical_system": "Ba-Ca-O-Sn-Tb",
"density": 6.016930030825581,
"density_atomic": 0.06575750093115344,
"volume": 304.1478115316385,
"volume_molar": 9.158104664447391,
"formula_full": "Ba2 Ca2 Tb2 Sn2 O12",
"formula_reduced": "BaCaTbSnO6",
"formula_anonymous": "ABCDE6",
"energy": -142.0127611,
"energy_per_atom": -7.100638055,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -133.7687611,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.590000Z",
"spacegroup": 2
}
]
}