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{
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{
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{
"id": "mp-981103",
"created_at": "2022-09-04T14:40:56.007063Z",
"structure_string": "Sr3 Cd1 O4\n1.0\n5.109739 0.000000 0.000000\n0.000000 5.109739 0.000000\n0.000000 0.000000 5.109739\nSr Cd O\n3 1 4\ndirect\n0.500000 0.000000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.000000 0.500000 0.500000 Sr\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.500000 O\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Sr",
"Cd",
"O"
],
"chemical_system": "Cd-O-Sr",
"density": 5.4674284106919995,
"density_atomic": 0.059964447257625446,
"volume": 133.4123862699772,
"volume_molar": 10.042852115566177,
"formula_full": "Sr3 Cd1 O4",
"formula_reduced": "Sr3CdO4",
"formula_anonymous": "AB3C4",
"energy": -46.82713125,
"energy_per_atom": -5.85339140625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.07913125,
"band_gap": 0.5407,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4.18e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.298000Z",
"spacegroup": 221
},
{
"id": "mp-1228515",
"created_at": "2022-09-04T14:40:55.192068Z",
"structure_string": "Ba8 Sr3 Ca1 W4 O24\n1.0\n6.155138 0.000000 0.000000\n0.000034 10.527630 0.000000\n-3.075508 -1.663938 10.044150\nBa Sr Ca W O\n8 3 1 4 24\ndirect\n0.313469 0.934550 0.126245 Ba\n0.061458 0.188186 0.624088 Ba\n0.816337 0.435298 0.130974 Ba\n0.561061 0.681967 0.623456 Ba\n0.438939 0.318033 0.376544 Ba\n0.183663 0.564702 0.869026 Ba\n0.938542 0.811814 0.375912 Ba\n0.686531 0.065450 0.873755 Ba\n0.750990 0.749991 0.001164 Sr\n0.500000 0.000000 0.500000 Sr\n0.249010 0.250009 0.998836 Sr\n0.000000 0.500000 0.500000 Ca\n0.377351 0.623214 0.253013 W\n0.123206 0.872435 0.747918 W\n0.876794 0.127565 0.252082 W\n0.622649 0.376786 0.746987 W\n0.825885 0.446760 0.657405 O\n0.580906 0.695803 0.168026 O\n0.332005 0.943660 0.666091 O\n0.081188 0.198782 0.166657 O\n0.352439 0.422407 0.610774 O\n0.113550 0.666804 0.114679 O\n0.863309 0.918438 0.610220 O\n0.614649 0.172525 0.112367 O\n0.625111 0.544949 0.855483 O\n0.377530 0.791574 0.361386 O\n0.123553 0.041017 0.858100 O\n0.882623 0.297945 0.362737 O\n0.419094 0.304197 0.831974 O\n0.174115 0.553240 0.342595 O\n0.918812 0.801218 0.833343 O\n0.667995 0.056340 0.333909 O\n0.886450 0.333196 0.885321 O\n0.647561 0.577593 0.389226 O\n0.385351 0.827475 0.887633 O\n0.136691 0.081562 0.389780 O\n0.622470 0.208426 0.638614 O\n0.374889 0.455051 0.144517 O\n0.117377 0.702055 0.637263 O\n0.876447 0.958983 0.141900 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
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"Sr",
"Ca",
"W",
"O"
],
"chemical_system": "Ba-Ca-O-Sr-W",
"density": 6.431659578540043,
"density_atomic": 0.06145799589282412,
"volume": 650.8510311620888,
"volume_molar": 9.798791308623114,
"formula_full": "Ba8 Sr3 Ca1 W4 O24",
"formula_reduced": "Ba8Sr3Ca(WO6)4",
"formula_anonymous": "AB3C4D8E24",
"energy": -312.22525228,
"energy_per_atom": -7.8056313070000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -277.98525228,
"band_gap": 3.434,
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"is_magnetic": false,
"total_magnetization": 0.0011832,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.089000Z",
"spacegroup": 2
}
]
}