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{
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{
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"formula_full": "Ca1 Pr1 Hf1 Cr1 O6",
"formula_reduced": "CaPrHfCrO6",
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{
"id": "mp-1220261",
"created_at": "2022-09-04T14:39:58.626819Z",
"structure_string": "Nd2 Co2 Sb2 Pb2 O12\n1.0\n5.824438 0.000000 0.000000\n0.000000 5.646145 0.000000\n0.000000 5.602225 8.032489\nNd Co Sb Pb O\n2 2 2 2 12\ndirect\n0.810161 0.267342 0.248040 Nd\n0.189839 0.267342 0.748040 Nd\n0.735438 0.503733 0.497374 Co\n0.264562 0.503733 0.997374 Co\n0.741040 0.999238 0.001270 Sb\n0.258960 0.999238 0.501270 Sb\n0.728091 0.749870 0.745556 Pb\n0.271909 0.749870 0.245556 Pb\n0.439614 0.654450 0.550249 O\n0.560386 0.654450 0.050249 O\n0.042621 0.312968 0.464492 O\n0.957379 0.312968 0.964492 O\n0.266125 0.857477 0.743251 O\n0.733875 0.857477 0.243251 O\n0.218218 0.176574 0.255688 O\n0.781782 0.176574 0.755688 O\n0.980807 0.746838 0.542383 O\n0.019193 0.746838 0.042383 O\n0.547418 0.231510 0.451696 O\n0.452582 0.231510 0.951696 O\n",
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"formula_full": "Nd2 Co2 Sb2 Pb2 O12",
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"spacegroup": 7
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{
"id": "mp-1517517",
"created_at": "2022-09-04T14:40:42.249699Z",
"structure_string": "Ba1 Ca1 Y1 V1 O6\n1.0\n0.000000 -4.125115 -4.125115\n4.125115 0.000000 -4.125115\n4.125115 -4.125115 0.000000\nBa Ca Y V O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ca\n0.500000 0.500000 0.500000 Y\n-0.000000 0.000000 -0.000000 V\n0.769315 0.230685 0.230685 O\n0.230685 0.769315 0.769315 O\n0.769315 0.230685 0.769315 O\n0.230685 0.769315 0.230685 O\n0.769315 0.769315 0.230685 O\n0.230685 0.230685 0.769315 O\n",
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"density_atomic": 0.07122981614622088,
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"formula_full": "Ba1 Ca1 Y1 V1 O6",
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"formula_anonymous": "ABCDE6",
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"spacegroup": 216
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{
"id": "mp-1517811",
"created_at": "2022-09-04T14:40:28.864241Z",
"structure_string": "K1 La1 Ce1 Ni1 O6\n1.0\n0.000000 -4.053644 -4.053644\n4.053644 0.000000 -4.053644\n4.053644 -4.053644 0.000000\nK La Ce Ni O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 La\n0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.500000 Ni\n0.731398 0.268602 0.268602 O\n0.268602 0.731398 0.731398 O\n0.731398 0.268602 0.731398 O\n0.268602 0.731398 0.268602 O\n0.731398 0.731398 0.268602 O\n0.268602 0.268602 0.731398 O\n",
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"elements": [
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],
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"density": 5.893435627525884,
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"volume": 133.21919703006023,
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"formula_full": "K1 La1 Ce1 Ni1 O6",
"formula_reduced": "KLaCeNiO6",
"formula_anonymous": "ABCDE6",
"energy": -72.35572635,
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{
"id": "mp-1516958",
"created_at": "2022-09-04T14:42:51.540056Z",
"structure_string": "Ba1 Ca1 Sm1 Bi1 O6\n1.0\n-0.000000 -4.366369 -4.366369\n4.366369 0.000000 -4.366369\n4.366369 -4.366369 -0.000000\nBa Ca Sm Bi O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ca\n0.500000 0.500000 0.500000 Sm\n-0.000000 -0.000000 -0.000000 Bi\n0.758492 0.241508 0.241508 O\n0.241508 0.758492 0.758492 O\n0.758492 0.241508 0.758492 O\n0.241508 0.758492 0.241508 O\n0.758492 0.758492 0.241508 O\n0.241508 0.241508 0.758492 O\n",
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"elements": [
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"formula_full": "Ba1 Ca1 Sm1 Bi1 O6",
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{
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"structure_string": "La2 Ti2 Zn2 Fe2 O12\n1.0\n5.716979 0.000000 0.000000\n0.000000 5.401736 0.000000\n0.000000 5.380221 7.725243\nLa Ti Zn Fe O\n2 2 2 2 12\ndirect\n0.303833 0.235071 0.749403 La\n0.696167 0.235071 0.249403 La\n0.783673 0.495499 0.500036 Ti\n0.216327 0.495499 0.000036 Ti\n0.663198 0.735648 0.749071 Zn\n0.336802 0.735648 0.249071 Zn\n0.766856 0.997417 0.995788 Fe\n0.233144 0.997417 0.495788 Fe\n0.275748 0.377608 0.247239 O\n0.443967 0.149653 0.053099 O\n0.441308 0.751325 0.447347 O\n0.558692 0.751325 0.947347 O\n0.556033 0.149653 0.553099 O\n0.724252 0.377608 0.747239 O\n0.746964 0.670951 0.255475 O\n0.950110 0.834660 0.457480 O\n0.963610 0.252168 0.045062 O\n0.036390 0.252168 0.545062 O\n0.049890 0.834660 0.957480 O\n0.253036 0.670951 0.755475 O\n",
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{
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"structure_string": "Sr1 La1 Ti1 Mn1 O6\n1.0\n4.819027 -2.806457 0.000000\n4.819027 2.806457 0.000000\n3.184630 0.000000 4.577920\nSr La Ti Mn O\n1 1 1 1 6\ndirect\n0.750173 0.750173 0.750173 Sr\n0.250621 0.250621 0.250621 La\n0.001091 0.001091 0.001091 Ti\n0.500358 0.500358 0.500358 Mn\n0.202370 0.753921 0.289547 O\n0.753921 0.289547 0.202370 O\n0.289547 0.202370 0.753921 O\n0.244785 0.691904 0.815232 O\n0.691904 0.815232 0.244785 O\n0.815232 0.244785 0.691904 O\n",
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{
"id": "mp-1519881",
"created_at": "2022-09-04T14:40:39.517773Z",
"structure_string": "Sr1 Ca1 Ce1 Fe1 O6\n1.0\n0.000000 -4.125880 -4.125880\n4.125880 0.000000 -4.125880\n4.125880 -4.125880 0.000000\nSr Ca Ce Fe O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Ca\n-0.000000 -0.000000 -0.000000 Ce\n0.500000 0.500000 0.500000 Fe\n0.736547 0.263453 0.263453 O\n0.263453 0.736547 0.736547 O\n0.736547 0.263453 0.736547 O\n0.263453 0.736547 0.263453 O\n0.736547 0.736547 0.263453 O\n0.263453 0.263453 0.736547 O\n",
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"formula_full": "Sr1 Ca1 Ce1 Fe1 O6",
"formula_reduced": "SrCaCeFeO6",
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{
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"structure_string": "Sr2 Nd2 Eu2 Sb2 O12\n1.0\n5.920251 -0.004029 -0.016643\n-0.009825 6.041223 -0.003753\n-0.032682 -0.013117 8.446797\nSr Nd Eu Sb O\n2 2 2 2 12\ndirect\n0.988047 0.046054 0.250730 Sr\n0.011953 0.953946 0.749270 Sr\n-0.000000 0.500000 0.000000 Nd\n0.500000 -0.000000 0.500000 Nd\n0.513377 0.547041 0.248602 Eu\n0.486623 0.452959 0.751398 Eu\n0.500000 -0.000000 0.000000 Sb\n-0.000000 0.500000 0.500000 Sb\n0.222841 0.188585 0.951377 O\n0.276873 0.687482 0.552641 O\n0.777159 0.811415 0.048623 O\n0.723127 0.312518 0.447359 O\n0.320103 0.721403 0.945806 O\n0.182787 0.223343 0.553171 O\n0.679897 0.278597 0.054194 O\n0.817213 0.776657 0.446829 O\n0.406366 0.963333 0.229983 O\n0.101969 0.469471 0.270375 O\n0.593634 0.036667 0.770017 O\n0.898031 0.530529 0.729625 O\n",
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{
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"structure_string": "K1 La1 Fe1 Bi1 O6\n1.0\n0.000000 -4.096336 -4.096336\n4.096336 0.000000 -4.096336\n4.096336 -4.096336 0.000000\nK La Fe Bi O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 La\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Bi\n0.743888 0.256112 0.256112 O\n0.256112 0.743888 0.743888 O\n0.743888 0.256112 0.743888 O\n0.256112 0.743888 0.256112 O\n0.743888 0.743888 0.256112 O\n0.256112 0.256112 0.743888 O\n",
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{
"id": "mp-1223516",
"created_at": "2022-09-04T14:40:09.968803Z",
"structure_string": "K2 V2 Ni2 O2 F12\n1.0\n-3.781409 3.802791 5.313923\n3.781409 -3.802791 5.313923\n3.781409 3.802791 -5.313923\nK V Ni O F\n2 2 2 2 12\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.000000 0.500000 K\n0.500000 0.500000 0.000000 V\n0.000000 0.500000 0.500000 V\n0.000000 0.500000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.580116 0.830116 0.750000 O\n0.419884 0.169884 0.250000 O\n0.068894 0.818894 0.250000 F\n0.692743 0.442743 0.250000 F\n0.061076 0.805732 0.625488 F\n0.680244 0.435588 0.874512 F\n0.680244 0.805732 0.244656 F\n0.061076 0.435588 0.255344 F\n0.931106 0.181106 0.750000 F\n0.307257 0.557257 0.750000 F\n0.938924 0.194268 0.374512 F\n0.319756 0.564412 0.125488 F\n0.319756 0.194268 0.755344 F\n0.938924 0.564412 0.744656 F\n",
"nsites": 20,
"nelements": 5,
"elements": [
"K",
"V",
"Ni",
"O",
"F"
],
"chemical_system": "F-K-Ni-O-V",
"density": 3.0284511416711584,
"density_atomic": 0.06543327177846887,
"volume": 305.65489782800523,
"volume_molar": 9.203484093518329,
"formula_full": "K2 V2 Ni2 O2 F12",
"formula_reduced": "KVNiOF6",
"formula_anonymous": "ABCDE6",
"energy": -112.71413121,
"energy_per_atom": -5.6357065605,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -97.31413121,
"band_gap": 0.1426,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.9153528,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.181000Z",
"spacegroup": 74
}
]
}