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{
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{
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{
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"structure_string": "Sr2 Nb1 Fe1 O6\n1.0\n0.000000 0.000000 -4.045673\n-5.697214 0.000000 0.000000\n0.000000 5.697214 0.000000\nSr Nb Fe O\n2 1 1 6\ndirect\n0.500000 0.500000 0.000000 Sr\n0.500000 0.000000 0.500000 Sr\n0.000000 0.500000 0.500000 Nb\n0.000000 0.000000 0.000000 Fe\n0.500000 0.000000 0.000000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.746192 0.746192 O\n0.000000 0.253808 0.253808 O\n0.000000 0.253808 0.746192 O\n0.000000 0.746192 0.253808 O\n",
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{
"id": "mp-1218741",
"created_at": "2022-09-04T14:44:26.529060Z",
"structure_string": "Sr4 Nb2 Fe2 O12\n1.0\n4.023520 0.000000 4.023520\n0.000000 4.023520 4.023520\n-4.023520 -4.023520 8.047040\nSr Nb Fe O\n4 2 2 12\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 Sr\n0.625000 0.625000 0.125000 Nb\n0.125000 0.125000 0.625000 Nb\n0.375000 0.375000 0.875000 Fe\n0.875000 0.875000 0.375000 Fe\n0.251136 0.749621 0.249621 O\n0.751136 0.249621 0.749621 O\n0.998864 0.500379 0.000379 O\n0.498864 0.000379 0.500379 O\n0.500379 0.500379 0.000379 O\n0.000379 0.000379 0.500379 O\n0.749621 0.749621 0.249621 O\n0.249621 0.249621 0.749621 O\n0.749621 0.251136 0.249621 O\n0.249621 0.751136 0.749621 O\n0.500379 0.998864 0.000379 O\n0.000379 0.498864 0.500379 O\n",
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{
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"structure_string": "Sr1 Nb2 Cu1 O7\n1.0\n-1.985987 1.985987 9.238931\n1.985987 -1.985987 9.238931\n1.985987 1.985987 -9.238931\nSr Nb Cu O\n1 2 1 7\ndirect\n0.000000 0.000000 0.000000 Sr\n0.615368 0.615368 0.000000 Nb\n0.384632 0.384632 0.000000 Nb\n0.750000 0.250000 0.500000 Cu\n0.719894 0.719894 0.000000 O\n0.606439 0.106439 0.500000 O\n0.893561 0.393561 0.500000 O\n0.280106 0.280106 0.000000 O\n0.099390 0.599390 0.500000 O\n0.400610 0.900610 0.500000 O\n0.500000 0.500000 0.000000 O\n",
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"formula_full": "Sr1 Nb2 Cu1 O7",
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{
"id": "mp-1516290",
"created_at": "2022-09-04T14:39:21.790569Z",
"structure_string": "Sr2 Nb1 Cu1 O6\n1.0\n-0.000000 -3.996351 -3.996351\n3.996351 0.000000 -3.996351\n3.996351 -3.996351 0.000000\nSr Nb Cu O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Nb\n-0.000000 0.000000 0.000000 Cu\n0.749744 0.250256 0.250256 O\n0.250256 0.749744 0.749744 O\n0.749744 0.250256 0.749744 O\n0.250256 0.749744 0.250256 O\n0.749744 0.749744 0.250256 O\n0.250256 0.250256 0.749744 O\n",
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{
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"structure_string": "Sr3 Nb2 Cu1 O9\n1.0\n2.804797 5.113501 0.000000\n-2.804797 5.113501 0.000000\n0.000000 0.520775 7.080963\nSr Nb Cu O\n3 2 1 9\ndirect\n0.832904 0.832904 0.326632 Sr\n0.500000 0.500000 0.000000 Sr\n0.167096 0.167096 0.673368 Sr\n0.843965 0.843965 0.819131 Nb\n0.156035 0.156035 0.180869 Nb\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 O\n0.706326 0.706326 0.650498 O\n0.293674 0.293674 0.349502 O\n0.801902 0.312971 0.313662 O\n0.500000 0.000000 0.000000 O\n0.198098 0.687029 0.686338 O\n0.312971 0.801902 0.313662 O\n0.000000 0.500000 0.000000 O\n0.687029 0.198098 0.686338 O\n",
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{
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{
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{
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{
"id": "mp-1289332",
"created_at": "2022-09-04T14:46:17.051123Z",
"structure_string": "Sr6 Nb2 Co2 O14\n1.0\n3.972023 -0.004955 -0.004478\n-0.005016 3.984214 -0.000084\n-0.022009 -0.000994 21.364121\nSr Nb Co O\n6 2 2 14\ndirect\n0.501160 0.500789 0.191032 Sr\n0.000722 0.998942 0.692154 Sr\n0.994889 0.999768 0.318299 Sr\n0.505621 0.494861 0.818698 Sr\n0.991728 0.998846 0.482116 Sr\n0.497885 0.502903 0.978875 Sr\n0.999514 0.001218 0.097810 Nb\n0.498277 0.499248 0.597263 Nb\n0.000320 0.999826 0.894485 Co\n0.481675 0.497885 0.392410 Co\n0.000987 0.999625 0.008748 O\n0.501388 0.499627 0.506452 O\n0.517891 0.501745 0.303393 O\n0.995713 0.003412 0.800980 O\n0.003673 0.999926 0.197726 O\n0.501805 0.499652 0.694312 O\n0.004584 0.500454 0.403429 O\n0.498528 0.999881 0.903710 O\n0.500422 0.000473 0.402839 O\n0.000196 0.501689 0.903593 O\n0.500710 0.999367 0.104591 O\n0.000394 0.500060 0.601358 O\n0.000238 0.500158 0.104410 O\n0.501683 0.999646 0.601315 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Sr",
"Nb",
"Co",
"O"
],
"chemical_system": "Co-Nb-O-Sr",
"density": 5.173689298812936,
"density_atomic": 0.07098604627023569,
"volume": 338.0946152238817,
"volume_molar": 8.483555679484395,
"formula_full": "Sr6 Nb2 Co2 O14",
"formula_reduced": "Sr3NbCoO7",
"formula_anonymous": "ABC3D7",
"energy": -181.27868746,
"energy_per_atom": -7.553278644166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -168.38468746,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.336645,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:29.617000Z",
"spacegroup": 31
},
{
"id": "mp-1284602",
"created_at": "2022-09-04T14:40:25.717918Z",
"structure_string": "Sr6 Nb2 Co2 O14\n1.0\n-3.973105 -3.973014 -0.000174\n-1.986412 1.986670 10.720358\n-3.972451 3.972304 0.000285\nSr Nb Co O\n6 2 2 14\ndirect\n0.999992 0.383519 0.308299 Sr\n0.499980 0.383546 0.808318 Sr\n0.500001 0.634518 0.182677 Sr\n0.999966 0.634484 0.682666 Sr\n0.499996 0.961898 0.019071 Sr\n0.999998 0.962163 0.518906 Sr\n0.499968 0.195017 0.402507 Nb\n0.999985 0.195012 0.902519 Nb\n0.000004 0.788551 0.105692 Co\n0.499979 0.788592 0.605703 Co\n0.500023 0.015946 0.491897 O\n0.999985 0.015927 0.991944 O\n0.000034 0.603023 0.198631 O\n0.500025 0.603064 0.698629 O\n0.500022 0.391131 0.304225 O\n0.000014 0.391112 0.804237 O\n0.763281 0.807870 0.859699 O\n0.236726 0.807872 0.332486 O\n0.736501 0.807779 0.359527 O\n0.263524 0.807799 0.832696 O\n0.749784 0.205304 0.647458 O\n0.250109 0.205304 0.147361 O\n0.750271 0.205298 0.147515 O\n0.249831 0.205268 0.647336 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Sr",
"Nb",
"Co",
"O"
],
"chemical_system": "Co-Nb-O-Sr",
"density": 5.169273437775274,
"density_atomic": 0.07092545807140158,
"volume": 338.3834331508848,
"volume_molar": 8.490802772027827,
"formula_full": "Sr6 Nb2 Co2 O14",
"formula_reduced": "Sr3NbCoO7",
"formula_anonymous": "ABC3D7",
"energy": -181.87962607,
"energy_per_atom": -7.578317752916667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -168.98562607,
"band_gap": 0.5832000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.34e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.619000Z",
"spacegroup": 41
}
]
}