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{
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{
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{
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{
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{
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{
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"structure_string": "K4 Sr4 Nb4 Bi4 O24\n1.0\n8.428300 0.000000 0.000000\n0.000000 8.429627 0.000000\n0.000000 0.000000 8.458972\nK Sr Nb Bi O\n4 4 4 4 24\ndirect\n-0.000000 0.500000 0.500000 K\n0.500000 0.500000 -0.000000 K\n0.500000 0.000000 -0.000000 K\n-0.000000 0.000000 0.500000 K\n0.500000 0.000000 0.500000 Sr\n-0.000000 0.500000 0.000000 Sr\n-0.000000 -0.000000 -0.000000 Sr\n0.500000 0.500000 0.500000 Sr\n0.250000 0.250000 0.250000 Nb\n0.750000 0.750000 0.250000 Nb\n0.750000 0.250000 0.750000 Nb\n0.250000 0.750000 0.750000 Nb\n0.750000 0.750000 0.750000 Bi\n0.250000 0.250000 0.750000 Bi\n0.250000 0.750000 0.250000 Bi\n0.750000 0.250000 0.250000 Bi\n0.013567 0.233926 0.256484 O\n0.986433 0.766074 0.256484 O\n0.986433 0.233926 0.743516 O\n0.013567 0.766074 0.743516 O\n0.263232 0.013439 0.235634 O\n0.263232 0.986561 0.764366 O\n0.736768 0.986561 0.235634 O\n0.736768 0.013439 0.764366 O\n0.222245 0.263934 0.012275 O\n0.777755 0.263934 0.987725 O\n0.222245 0.736066 0.987725 O\n0.777755 0.736066 0.012275 O\n0.486433 0.266074 0.243516 O\n0.513567 0.733926 0.243516 O\n0.513567 0.266074 0.756484 O\n0.486433 0.733926 0.756484 O\n0.236768 0.486561 0.264366 O\n0.236768 0.513439 0.735634 O\n0.763232 0.513439 0.264366 O\n0.763232 0.486561 0.735634 O\n0.277755 0.236066 0.487725 O\n0.722245 0.236066 0.512275 O\n0.277755 0.763934 0.512275 O\n0.722245 0.763934 0.487725 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
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"O"
],
"chemical_system": "Bi-K-Nb-O-Sr",
"density": 5.7979260141808036,
"density_atomic": 0.06655704933491371,
"volume": 600.988180811935,
"volume_molar": 9.04808854986451,
"formula_full": "K4 Sr4 Nb4 Bi4 O24",
"formula_reduced": "KSrNbBiO6",
"formula_anonymous": "ABCDE6",
"energy": -286.03706903,
"energy_per_atom": -7.15092672575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -269.54906903,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001016,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:55.023000Z",
"spacegroup": 48
},
{
"id": "mp-757116",
"created_at": "2022-09-04T14:42:55.135991Z",
"structure_string": "Rb6 Er2 O6\n1.0\n6.195219 3.863283 0.000000\n-6.195219 3.863283 0.000000\n0.000000 1.157867 7.146495\nRb Er O\n6 2 6\ndirect\n0.795773 0.204227 0.500000 Rb\n0.739113 0.260887 0.000000 Rb\n0.636022 0.636022 0.643535 Rb\n0.363978 0.363978 0.356465 Rb\n0.260887 0.739113 0.000000 Rb\n0.204227 0.795773 0.500000 Rb\n0.823717 0.823717 0.148820 Er\n0.176283 0.176283 0.851180 Er\n0.834000 0.557322 0.267442 O\n0.898302 0.898302 0.844422 O\n0.442678 0.166000 0.732558 O\n0.557322 0.834000 0.267442 O\n0.101698 0.101698 0.155578 O\n0.166000 0.442678 0.732558 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"Er",
"O"
],
"chemical_system": "Er-O-Rb",
"density": 4.5790186898368415,
"density_atomic": 0.040925289438376714,
"volume": 342.0867681603208,
"volume_molar": 14.714961928535272,
"formula_full": "Rb6 Er2 O6",
"formula_reduced": "Rb3ErO3",
"formula_anonymous": "AB3C3",
"energy": -75.85197718,
"energy_per_atom": -5.41799837,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.72997718,
"band_gap": 2.0414000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0007831,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:58.140000Z",
"spacegroup": 12
}
]
}