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{
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{
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"formula_full": "K1 La1 Cu1 W1 O6",
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},
{
"id": "mp-1517607",
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"structure_string": "K1 Ca1 Gd1 W1 O6\n1.0\n0.000000 -4.206619 -4.206619\n4.206619 0.000000 -4.206619\n4.206619 -4.206619 0.000000\nK Ca Gd W O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Ca\n0.000000 0.000000 0.000000 Gd\n0.500000 0.500000 0.500000 W\n0.731745 0.268255 0.268255 O\n0.268255 0.731745 0.731745 O\n0.731745 0.268255 0.731745 O\n0.268255 0.731745 0.268255 O\n0.731745 0.731745 0.268255 O\n0.268255 0.268255 0.731745 O\n",
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"formula_full": "K1 Ca1 Gd1 W1 O6",
"formula_reduced": "KCaGdWO6",
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{
"id": "mp-1049069",
"created_at": "2022-09-04T14:39:37.510362Z",
"structure_string": "La2 Zn2 Cr2 Cu2 O12\n1.0\n5.425481 0.000000 0.000000\n0.000000 5.432231 0.000000\n0.000000 5.347213 7.600495\nLa Zn Cr Cu O\n2 2 2 2 12\ndirect\n0.290872 0.749416 0.247765 La\n0.709128 0.749416 0.747765 La\n0.781454 0.254517 0.235412 Zn\n0.218546 0.254517 0.735412 Zn\n0.237434 0.989025 0.495407 Cr\n0.762566 0.989025 0.995407 Cr\n0.243117 0.488846 0.000612 Cu\n0.756883 0.488846 0.500612 Cu\n0.822381 0.322077 0.752518 O\n0.981893 0.138599 0.070825 O\n0.036087 0.761355 0.455033 O\n0.546349 0.264246 0.053956 O\n0.543700 0.914387 0.439131 O\n0.278722 0.617532 0.749340 O\n0.177619 0.322077 0.252518 O\n0.018107 0.138599 0.570825 O\n0.963913 0.761355 0.955033 O\n0.453651 0.264246 0.553956 O\n0.456300 0.914387 0.939131 O\n0.721278 0.617532 0.249340 O\n",
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{
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"created_at": "2022-09-04T14:42:15.999378Z",
"structure_string": "La2 Mn2 Zn2 Cr2 O12\n1.0\n5.453568 0.000000 0.000000\n0.000000 5.334659 0.000000\n0.000000 5.303240 7.663825\nLa Mn Zn Cr O\n2 2 2 2 12\ndirect\n0.218072 0.741658 0.250214 La\n0.781928 0.741658 0.750214 La\n0.254734 0.500506 0.000067 Mn\n0.745266 0.500506 0.500067 Mn\n0.709386 0.264558 0.252560 Zn\n0.290614 0.264558 0.752560 Zn\n0.251410 0.000443 0.501285 Cr\n0.748590 0.000443 0.001285 Cr\n0.701988 0.178933 0.744738 O\n0.470824 0.723194 0.049641 O\n0.479713 0.335541 0.445222 O\n0.951451 0.629286 0.057599 O\n0.943520 0.254965 0.443543 O\n0.230342 0.870919 0.755132 O\n0.298012 0.178933 0.244738 O\n0.529176 0.723194 0.549641 O\n0.520287 0.335541 0.945222 O\n0.048549 0.629286 0.557599 O\n0.056480 0.254965 0.943543 O\n0.769658 0.870919 0.255132 O\n",
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{
"id": "mp-1520093",
"created_at": "2022-09-04T14:42:16.288770Z",
"structure_string": "Ba1 Na1 La1 Fe1 O6\n1.0\n-0.000000 -4.210802 -4.210802\n4.210802 -0.000000 -4.210802\n4.210802 -4.210802 0.000000\nBa Na La Fe O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Na\n0.500000 0.500000 0.500000 La\n0.000000 0.000000 0.000000 Fe\n0.776919 0.223081 0.223081 O\n0.223081 0.776919 0.776919 O\n0.776919 0.223081 0.776919 O\n0.223081 0.776919 0.223081 O\n0.776919 0.776919 0.223081 O\n0.223081 0.223081 0.776919 O\n",
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],
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"formula_full": "Ba1 Na1 La1 Fe1 O6",
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{
"id": "mp-1521624",
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"structure_string": "Na1 Ca1 Y1 Fe1 O6\n1.0\n0.000000 -4.032739 -4.032739\n4.032739 0.000000 -4.032739\n4.032739 -4.032739 0.000000\nNa Ca Y Fe O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Ca\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Fe\n0.771008 0.228992 0.228992 O\n0.228992 0.771008 0.771008 O\n0.771008 0.228992 0.771008 O\n0.228992 0.771008 0.228992 O\n0.771008 0.771008 0.228992 O\n0.228992 0.228992 0.771008 O\n",
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{
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"structure_string": "Sr1 Ca1 In1 Bi1 O6\n1.0\n0.000000 -4.210036 -4.210036\n4.210036 0.000000 -4.210036\n4.210036 -4.210036 0.000000\nSr Ca In Bi O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Ca\n0.500000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 Bi\n0.751474 0.248526 0.248526 O\n0.248526 0.751474 0.751474 O\n0.751474 0.248526 0.751474 O\n0.248526 0.751474 0.248526 O\n0.751474 0.751474 0.248526 O\n0.248526 0.248526 0.751474 O\n",
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{
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"structure_string": "Na1 Sr1 Tb1 Mn1 O6\n1.0\n0.000000 -4.112259 -4.112259\n4.112259 0.000000 -4.112259\n4.112259 -4.112259 -0.000000\nNa Sr Tb Mn O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Tb\n0.000000 -0.000000 0.000000 Mn\n0.769319 0.230681 0.230681 O\n0.230681 0.769319 0.769319 O\n0.769319 0.230681 0.769319 O\n0.230681 0.769319 0.230681 O\n0.769319 0.769319 0.230681 O\n0.230681 0.230681 0.769319 O\n",
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{
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"structure_string": "Sr2 La2 Ti2 Mn2 O12\n1.0\n-2.854705 4.915033 0.000495\n0.039369 3.300213 9.087483\n2.760514 4.860932 0.044320\nSr La Ti Mn O\n2 2 2 2 12\ndirect\n0.867899 0.373979 0.876115 Sr\n0.386438 0.874988 0.374523 Sr\n0.633688 0.121093 0.625781 La\n0.113502 0.619194 0.127687 La\n0.488098 0.497980 0.506607 Ti\n0.012916 0.997631 0.995800 Ti\n0.250550 0.249543 0.250906 Mn\n0.750071 0.750213 0.749500 Mn\n0.961688 0.870792 0.838913 O\n0.400581 0.384530 0.314522 O\n0.404254 0.886679 0.912541 O\n0.834272 0.377824 0.435426 O\n0.839752 0.878206 0.376782 O\n0.310697 0.372459 0.875079 O\n0.097449 0.619165 0.569080 O\n0.667984 0.123689 0.041022 O\n0.672465 0.627101 0.126601 O\n0.206063 0.127502 0.621914 O\n0.522741 0.626280 0.683751 O\n0.078887 0.121150 0.197446 O\n",
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"Sr",
"La",
"W",
"O"
],
"chemical_system": "La-Na-O-Sr-W",
"density": 5.752828511888133,
"density_atomic": 0.0654467475076221,
"volume": 611.1839246914676,
"volume_molar": 9.201589061853143,
"formula_full": "Na4 Sr4 La4 W4 O24",
"formula_reduced": "NaSrLaWO6",
"formula_anonymous": "ABCDE6",
"energy": -317.23420741,
"energy_per_atom": -7.93085518525,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -282.99420741,
"band_gap": 3.0666,
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"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.182000Z",
"spacegroup": 48
},
{
"id": "mp-1523004",
"created_at": "2022-09-04T14:41:34.964659Z",
"structure_string": "Na1 Sr1 Tb1 Se1 O6\n1.0\n0.000000 -4.035341 -4.035341\n4.035341 0.000000 -4.035341\n4.035341 -4.035341 0.000000\nNa Sr Tb Se O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Sr\n0.500000 0.500000 0.500000 Tb\n0.000000 0.000000 0.000000 Se\n0.774278 0.225722 0.225722 O\n0.225722 0.774278 0.774278 O\n0.774278 0.225722 0.774278 O\n0.225722 0.774278 0.225722 O\n0.774278 0.774278 0.225722 O\n0.225722 0.225722 0.774278 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Na",
"Sr",
"Tb",
"Se",
"O"
],
"chemical_system": "Na-O-Se-Sr-Tb",
"density": 5.616190895405469,
"density_atomic": 0.07609029790632492,
"volume": 131.42279995159228,
"volume_molar": 7.914466003818099,
"formula_full": "Na1 Sr1 Tb1 Se1 O6",
"formula_reduced": "NaSrTbSeO6",
"formula_anonymous": "ABCDE6",
"energy": -65.15693831,
"energy_per_atom": -6.515693831,
"energy_above_hull": null,
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"energy_uncorrected": -61.03493831,
"band_gap": 2.0783000000000005,
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"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:23.484000Z",
"spacegroup": 216
}
]
}