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{
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{
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"formula_full": "K1 Eu1 Nb1 In1 O6",
"formula_reduced": "KEuNbInO6",
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"updated_at": "2021-11-28T01:34:40.681000Z",
"spacegroup": 216
},
{
"id": "mp-1518310",
"created_at": "2022-09-04T14:39:46.168125Z",
"structure_string": "Sr1 Eu1 Mg1 W1 O6\n1.0\n0.000000 -4.007956 -4.007956\n4.007956 0.000000 -4.007956\n4.007956 -4.007956 0.000000\nSr Eu Mg W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Eu\n-0.000000 -0.000000 -0.000000 Mg\n0.500000 0.500000 0.500000 W\n0.743578 0.256422 0.256422 O\n0.256422 0.743578 0.743578 O\n0.743578 0.256422 0.743578 O\n0.256422 0.743578 0.256422 O\n0.743578 0.743578 0.256422 O\n0.256422 0.256422 0.743578 O\n",
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"elements": [
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"formula_full": "Sr1 Eu1 Mg1 W1 O6",
"formula_reduced": "SrEuMgWO6",
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"spacegroup": 216
},
{
"id": "mp-1517334",
"created_at": "2022-09-04T14:39:39.136853Z",
"structure_string": "Ba2 Pr2 Eu2 Sb2 O12\n1.0\n6.050754 -0.012355 -0.018263\n-0.016725 6.116054 -0.016463\n-0.031386 -0.028187 8.605385\nBa Pr Eu Sb O\n2 2 2 2 12\ndirect\n0.507676 0.531181 0.249741 Ba\n0.492324 0.468819 0.750259 Ba\n-0.000000 0.500000 -0.000000 Pr\n0.500000 -0.000000 0.500000 Pr\n0.990979 0.040957 0.252034 Eu\n0.009021 0.959043 0.747966 Eu\n0.500000 -0.000000 -0.000000 Sb\n-0.000000 0.500000 0.500000 Sb\n0.231352 0.190237 0.952692 O\n0.263779 0.698101 0.536418 O\n0.768648 0.809763 0.047308 O\n0.736221 0.301899 0.463582 O\n0.305029 0.735696 0.958463 O\n0.185053 0.226850 0.544184 O\n0.694971 0.264304 0.041537 O\n0.814947 0.773150 0.455816 O\n0.407971 0.991282 0.228683 O\n0.067167 0.466387 0.270266 O\n0.592029 0.008718 0.771317 O\n0.932833 0.533613 0.729734 O\n",
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"formula_full": "Ba2 Pr2 Eu2 Sb2 O12",
"formula_reduced": "BaPrEuSbO6",
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"updated_at": "2021-11-28T01:34:35.539000Z",
"spacegroup": 2
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{
"id": "mp-1517628",
"created_at": "2022-09-04T14:39:49.344371Z",
"structure_string": "Ba1 Ca1 Ce1 Zr1 O6\n1.0\n0.000000 -4.326130 -4.326130\n4.326130 -0.000000 -4.326130\n4.326130 -4.326130 0.000000\nBa Ca Ce Zr O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ca\n-0.000000 -0.000000 0.000000 Ce\n0.500000 0.500000 0.500000 Zr\n0.743289 0.256711 0.256711 O\n0.256711 0.743289 0.743289 O\n0.743289 0.256711 0.743289 O\n0.256711 0.743289 0.256711 O\n0.743289 0.743289 0.256711 O\n0.256711 0.256711 0.743289 O\n",
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"elements": [
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],
"chemical_system": "Ba-Ca-Ce-O-Zr",
"density": 5.1759411798327255,
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"volume": 161.9305135259408,
"volume_molar": 9.751683457922994,
"formula_full": "Ba1 Ca1 Ce1 Zr1 O6",
"formula_reduced": "BaCaCeZrO6",
"formula_anonymous": "ABCDE6",
"energy": -82.83218906,
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"spacegroup": 216
},
{
"id": "mp-1044027",
"created_at": "2022-09-04T14:39:42.476126Z",
"structure_string": "Ca2 La2 Fe2 W2 O12\n1.0\n-0.080495 5.625614 0.033568\n0.020201 0.045645 8.005853\n5.778867 -0.083496 0.013908\nCa La Fe W O\n2 2 2 2 12\ndirect\n0.523865 0.252845 0.552700 Ca\n0.017570 0.752986 0.947839 Ca\n0.985001 0.246086 0.047115 La\n0.476538 0.746577 0.451502 La\n0.498678 0.500268 0.000394 Fe\n0.998368 0.000970 0.500911 Fe\n0.999436 0.499059 0.503125 W\n0.501032 0.998470 0.996884 W\n0.606456 0.766699 0.030134 O\n0.105787 0.267269 0.469710 O\n0.213107 0.948761 0.193392 O\n0.705578 0.449447 0.299725 O\n0.191561 0.560707 0.218497 O\n0.699802 0.059119 0.289369 O\n0.899967 0.733359 0.537120 O\n0.401254 0.233123 0.962794 O\n0.290978 0.551529 0.708162 O\n0.785395 0.051573 0.798414 O\n0.296459 0.941126 0.708588 O\n0.803167 0.440029 0.783626 O\n",
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"density": 6.568871532412282,
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"formula_full": "Ca2 La2 Fe2 W2 O12",
"formula_reduced": "CaLaFeWO6",
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{
"id": "mp-1522001",
"created_at": "2022-09-04T14:39:48.575088Z",
"structure_string": "Ba1 Ca1 Sm1 Mn1 O6\n1.0\n0.000000 -4.174677 -4.174677\n4.174677 0.000000 -4.174677\n4.174677 -4.174677 0.000000\nBa Ca Sm Mn O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ca\n0.500000 0.500000 0.500000 Sm\n0.000000 -0.000000 0.000000 Mn\n0.770729 0.229271 0.229271 O\n0.229271 0.770729 0.770729 O\n0.770729 0.229271 0.770729 O\n0.229271 0.770729 0.229271 O\n0.770729 0.770729 0.229271 O\n0.229271 0.229271 0.770729 O\n",
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{
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"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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{
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"structure_string": "Sr2 Ca2 La2 Bi2 O12\n1.0\n5.906780 -0.004194 -0.000231\n0.004412 6.128797 -0.004528\n0.012661 0.006124 8.516571\nSr Ca La Bi O\n2 2 2 2 12\ndirect\n0.988102 0.049643 0.248279 Sr\n0.488090 0.450354 0.748270 Sr\n0.501552 0.006160 0.999684 Ca\n0.001542 0.493841 0.499681 Ca\n0.518695 0.560504 0.248721 La\n0.018696 0.939496 0.748704 La\n0.001499 0.497716 0.999887 Bi\n0.501535 0.002236 0.499861 Bi\n0.169547 0.200592 0.936984 O\n0.306876 0.717708 0.563314 O\n0.806885 0.782289 0.063316 O\n0.669551 0.299426 0.436979 O\n0.287863 0.696336 0.944518 O\n0.201005 0.179367 0.561218 O\n0.700981 0.320645 0.061191 O\n0.787827 0.803696 0.444514 O\n0.398041 0.946096 0.260922 O\n0.126816 0.456699 0.236506 O\n0.626844 0.043298 0.736524 O\n0.898055 0.553899 0.760928 O\n",
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"formula_full": "Sr2 Ca2 La2 Bi2 O12",
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{
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"structure_string": "K1 Sr1 Nd1 Se1 O6\n1.0\n0.000000 -4.136592 -4.136592\n4.136592 0.000000 -4.136592\n4.136592 -4.136592 -0.000000\nK Sr Nd Se O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 Sr\n0.000000 -0.000000 0.000000 Nd\n0.500000 0.500000 0.500000 Se\n0.721550 0.278450 0.278450 O\n0.278450 0.721550 0.721550 O\n0.721550 0.278450 0.721550 O\n0.278450 0.721550 0.278450 O\n0.721550 0.721550 0.278450 O\n0.278450 0.278450 0.721550 O\n",
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{
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"structure_string": "K1 La1 Tb1 Ni1 O6\n1.0\n0.000000 -4.052065 -4.052065\n4.052065 -0.000000 -4.052065\n4.052065 -4.052065 -0.000000\nK La Tb Ni 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 Tb\n-0.000000 -0.000000 -0.000000 Ni\n0.770812 0.229188 0.229188 O\n0.229188 0.770812 0.770812 O\n0.770812 0.229188 0.770812 O\n0.229188 0.770812 0.229188 O\n0.770812 0.770812 0.229188 O\n0.229188 0.229188 0.770812 O\n",
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"formation_energy_per_atom": null,
"energy_uncorrected": -62.46808946,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0000003,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.651000Z",
"spacegroup": 216
},
{
"id": "mp-1221020",
"created_at": "2022-09-04T14:39:42.155795Z",
"structure_string": "Nd2 Mn2 Fe2 Bi2 O12\n1.0\n0.000000 -0.178924 3.966302\n7.445562 0.000000 0.000000\n0.000000 9.272962 -0.430315\nNd Mn Fe Bi O\n2 2 2 2 12\ndirect\n0.256064 0.811202 0.772654 Nd\n0.243936 0.311202 0.727346 Nd\n0.808548 0.542903 0.992805 Mn\n0.691452 0.042903 0.507195 Mn\n0.718136 0.561724 0.544299 Fe\n0.781864 0.061724 0.955701 Fe\n0.029038 0.282165 0.278955 Bi\n0.470962 0.782165 0.221045 Bi\n0.859104 0.569631 0.235214 O\n0.640896 0.069631 0.264786 O\n0.753545 0.483669 0.755691 O\n0.746455 0.983669 0.744309 O\n0.779086 0.812475 0.010433 O\n0.720914 0.312475 0.489567 O\n0.206233 0.060478 0.549738 O\n0.293767 0.560478 0.950262 O\n0.278695 0.082979 0.915831 O\n0.221305 0.582979 0.584169 O\n0.673703 0.792774 0.453715 O\n0.826297 0.292774 0.046285 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Nd",
"Mn",
"Fe",
"Bi",
"O"
],
"chemical_system": "Bi-Fe-Mn-Nd-O",
"density": 6.805764382870629,
"density_atomic": 0.07318774299253443,
"volume": 273.2698015026931,
"volume_molar": 8.228346050532387,
"formula_full": "Nd2 Mn2 Fe2 Bi2 O12",
"formula_reduced": "NdMnFeBiO6",
"formula_anonymous": "ABCDE6",
"energy": -154.43573213000002,
"energy_per_atom": -7.721786606500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -138.34373213,
"band_gap": 0.0570000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0011491,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.095000Z",
"spacegroup": 4
}
]
}