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{
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{
"id": "mp-1520540",
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"structure_string": "Ba1 Sr1 La1 V1 O6\n1.0\n-0.000000 -4.252429 -4.252429\n4.252429 0.000000 -4.252429\n4.252429 -4.252429 -0.000000\nBa Sr La V O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Sr\n-0.000000 0.000000 -0.000000 La\n0.500000 0.500000 0.500000 V\n0.724576 0.275424 0.275424 O\n0.275424 0.724576 0.724576 O\n0.724576 0.275424 0.724576 O\n0.275424 0.724576 0.275424 O\n0.724576 0.724576 0.275424 O\n0.275424 0.275424 0.724576 O\n",
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"formula_full": "Ba1 Sr1 La1 V1 O6",
"formula_reduced": "BaSrLaVO6",
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{
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"formula_full": "Na1 Ca1 Ce1 Fe1 O6",
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{
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"structure_string": "La2 Zn2 Fe2 Mo2 O12\n1.0\n-0.029822 5.492825 0.020830\n0.002559 0.031348 7.851974\n5.816248 -0.032167 0.002465\nLa Zn Fe Mo O\n2 2 2 2 12\ndirect\n0.981651 0.246348 0.057275 La\n0.480449 0.747189 0.442824 La\n0.483502 0.247219 0.396290 Zn\n0.975141 0.752205 0.103726 Zn\n0.497233 0.501531 0.988726 Fe\n0.994352 0.001137 0.523335 Fe\n0.497118 0.996982 0.974849 Mo\n0.001852 0.496497 0.528435 Mo\n0.627198 0.754207 0.028355 O\n0.131501 0.252881 0.472280 O\n0.190275 0.942206 0.194669 O\n0.699928 0.441266 0.309513 O\n0.176043 0.549851 0.212345 O\n0.700738 0.051849 0.300518 O\n0.914194 0.749326 0.497338 O\n0.411335 0.245632 0.013243 O\n0.301681 0.549467 0.694204 O\n0.811503 0.056888 0.790376 O\n0.311316 0.956559 0.688570 O\n0.812987 0.460759 0.783129 O\n",
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"formula_full": "La2 Zn2 Fe2 Mo2 O12",
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{
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"created_at": "2022-09-04T14:45:18.693243Z",
"structure_string": "Ba1 Sm1 Fe1 Sn1 O6\n1.0\n0.000000 -4.055597 -4.055597\n4.055597 0.000000 -4.055597\n4.055597 -4.055597 -0.000000\nBa Sm Fe Sn O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Sm\n-0.000000 0.000000 -0.000000 Fe\n0.500000 0.500000 0.500000 Sn\n0.752919 0.247081 0.247081 O\n0.247081 0.752919 0.752919 O\n0.752919 0.247081 0.752919 O\n0.247081 0.752919 0.247081 O\n0.752919 0.752919 0.247081 O\n0.247081 0.247081 0.752919 O\n",
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{
"id": "mp-1519952",
"created_at": "2022-09-04T14:45:26.433073Z",
"structure_string": "Sr2 La2 Eu2 Nb2 O12\n1.0\n5.970510 0.000000 0.000000\n0.000000 5.970510 0.000000\n0.000000 0.000000 8.746482\nSr La Eu Nb O\n2 2 2 2 12\ndirect\n0.500000 0.500000 -0.000000 Sr\n0.000000 0.000000 -0.000000 Sr\n0.500000 -0.000000 0.749852 La\n-0.000000 0.500000 0.250148 La\n0.500000 0.500000 0.500000 Eu\n-0.000000 0.000000 0.500000 Eu\n0.500000 -0.000000 0.251418 Nb\n-0.000000 0.500000 0.748582 Nb\n0.500000 -0.000000 0.018215 O\n0.000000 0.500000 0.981785 O\n0.500000 0.000000 0.483875 O\n-0.000000 0.500000 0.516125 O\n0.694928 0.649731 0.747366 O\n0.305072 0.350269 0.747366 O\n0.850269 0.194928 0.747366 O\n0.149731 0.805072 0.747366 O\n0.805072 0.149731 0.252634 O\n0.194928 0.850269 0.252634 O\n0.649731 0.694928 0.252634 O\n0.350269 0.305072 0.252634 O\n",
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{
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"structure_string": "Na1 Sr1 Pr1 Mn1 O6\n1.0\n0.000000 -4.208723 -4.208723\n4.208723 0.000000 -4.208723\n4.208723 -4.208723 0.000000\nNa Sr Pr 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 Pr\n0.000000 0.000000 0.000000 Mn\n0.774725 0.225275 0.225275 O\n0.225275 0.774725 0.774725 O\n0.774725 0.225275 0.774725 O\n0.225275 0.774725 0.225275 O\n0.774725 0.774725 0.225275 O\n0.225275 0.225275 0.774725 O\n",
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{
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"id": "mp-1106130",
"created_at": "2022-09-04T14:46:12.616076Z",
"structure_string": "Na2 Co2 Se2 O12 F2\n1.0\n7.368690 0.000000 0.000000\n0.000000 5.800720 0.000000\n0.000000 2.568190 6.752303\nNa Co Se O F\n2 2 2 12 2\ndirect\n0.750000 0.897589 0.699781 Na\n0.250000 0.102411 0.300219 Na\n0.500000 0.500000 0.500000 Co\n0.000000 0.500000 0.500000 Co\n0.750000 0.361128 0.177203 Se\n0.250000 0.638872 0.822797 Se\n0.565340 0.291588 0.337178 O\n0.065340 0.708412 0.662822 O\n0.434660 0.708412 0.662822 O\n0.934660 0.291588 0.337178 O\n0.750000 0.153871 0.068005 O\n0.250000 0.846129 0.931995 O\n0.750000 0.651347 0.031257 O\n0.250000 0.348653 0.968743 O\n0.053405 0.741026 0.302508 O\n0.553405 0.258974 0.697492 O\n0.946595 0.258974 0.697492 O\n0.446595 0.741026 0.302508 O\n0.750000 0.643206 0.502938 F\n0.250000 0.356794 0.497062 F\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Na",
"Co",
"Se",
"O",
"F"
],
"chemical_system": "Co-F-Na-O-Se",
"density": 3.1744733445842477,
"density_atomic": 0.06929563589406205,
"volume": 288.61846409167305,
"volume_molar": 8.690505083475305,
"formula_full": "Na2 Co2 Se2 O12 F2",
"formula_reduced": "NaCoSeO6F",
"formula_anonymous": "ABCDE6",
"energy": -108.41323223,
"energy_per_atom": -5.4206616115,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -95.96923223000002,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9995224,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:25.254000Z",
"spacegroup": 11
}
]
}