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{
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{
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{
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"structure_string": "Sr2 Pr2 Gd2 Co2 O12\n1.0\n6.132083 -0.002377 -0.011532\n0.011017 6.524547 0.044316\n0.001955 0.078886 8.710362\nSr Pr Gd Co O\n2 2 2 2 12\ndirect\n0.528312 0.582503 0.256182 Sr\n0.027819 0.918369 0.751063 Sr\n0.972380 0.080179 0.249501 Pr\n0.472023 0.419022 0.743912 Pr\n0.499407 0.997352 0.999759 Gd\n0.999559 0.502251 0.499957 Gd\n0.000318 0.501040 0.000630 Co\n0.500273 0.999504 0.500268 Co\n0.165688 0.219077 0.939824 O\n0.338199 0.716142 0.561422 O\n0.837259 0.784993 0.061492 O\n0.664604 0.279562 0.439879 O\n0.284568 0.671696 0.940119 O\n0.217905 0.175422 0.559210 O\n0.718158 0.323804 0.058450 O\n0.785194 0.829147 0.439412 O\n0.377771 0.971247 0.274750 O\n0.116472 0.466772 0.224544 O\n0.616497 0.033146 0.724821 O\n0.877593 0.528772 0.774805 O\n",
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"formula_full": "Sr2 Pr2 Gd2 Co2 O12",
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{
"id": "mp-1516222",
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"structure_string": "Ba1 Sr1 Nd1 V1 O6\n1.0\n-0.000000 -4.221031 -4.221031\n4.221031 0.000000 -4.221031\n4.221031 -4.221031 0.000000\nBa Sr Nd V O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Sr\n0.000000 0.000000 0.000000 Nd\n0.500000 0.500000 0.500000 V\n0.726148 0.273852 0.273852 O\n0.273852 0.726148 0.726148 O\n0.726148 0.273852 0.726148 O\n0.273852 0.726148 0.273852 O\n0.726148 0.726148 0.273852 O\n0.273852 0.273852 0.726148 O\n",
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"formula_full": "Ba1 Sr1 Nd1 V1 O6",
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"spacegroup": 216
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{
"id": "mp-1517322",
"created_at": "2022-09-04T14:41:18.326520Z",
"structure_string": "Ca1 Nd1 Eu1 Sb1 O6\n1.0\n0.000000 -4.265878 -4.265878\n4.265878 -0.000000 -4.265878\n4.265878 -4.265878 0.000000\nCa Nd Eu Sb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ca\n0.000000 0.000000 -0.000000 Nd\n0.250000 0.250000 0.250000 Eu\n0.500000 0.500000 0.500000 Sb\n0.732985 0.267015 0.267015 O\n0.267015 0.732985 0.732985 O\n0.732985 0.267015 0.732985 O\n0.267015 0.732985 0.267015 O\n0.732985 0.732985 0.267015 O\n0.267015 0.267015 0.732985 O\n",
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"density": 5.925639727144371,
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"volume": 155.2584650835752,
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"formula_full": "Ca1 Nd1 Eu1 Sb1 O6",
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{
"id": "mp-1522695",
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"structure_string": "K1 Ca1 Tb1 Nb1 O6\n1.0\n0.000000 -4.240266 -4.240266\n4.240266 0.000000 -4.240266\n4.240266 -4.240266 0.000000\nK Ca Tb Nb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Ca\n0.500000 0.500000 0.500000 Tb\n0.000000 0.000000 0.000000 Nb\n0.763671 0.236329 0.236329 O\n0.236329 0.763671 0.763671 O\n0.763671 0.236329 0.763671 O\n0.236329 0.763671 0.236329 O\n0.763671 0.763671 0.236329 O\n0.236329 0.236329 0.763671 O\n",
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"formula_full": "K1 Ca1 Tb1 Nb1 O6",
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"spacegroup": 216
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{
"id": "mp-1520963",
"created_at": "2022-09-04T14:41:10.840065Z",
"structure_string": "Sr1 Sm1 Mn1 Sn1 O6\n1.0\n-0.000000 -4.013909 -4.013909\n4.013909 0.000000 -4.013909\n4.013909 -4.013909 -0.000000\nSr Sm Mn Sn O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sm\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Sn\n0.753344 0.246656 0.246656 O\n0.246656 0.753344 0.753344 O\n0.753344 0.246656 0.753344 O\n0.246656 0.753344 0.246656 O\n0.753344 0.753344 0.246656 O\n0.246656 0.246656 0.753344 O\n",
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"density": 6.517170193308492,
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{
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"structure_string": "Sr2 La2 V2 Fe2 O12\n1.0\n-3.878411 -0.005273 -3.953947\n0.001363 -3.963926 -3.960598\n-3.896407 -7.928646 3.962947\nSr La V Fe O\n2 2 2 2 12\ndirect\n0.374554 0.250128 0.125284 Sr\n0.874397 0.250213 0.625235 Sr\n0.122356 0.751777 0.376698 La\n0.622506 0.749822 0.876782 La\n0.249187 0.499988 0.750664 V\n0.749034 0.500422 0.250485 V\n0.499808 0.000316 0.500120 Fe\n0.999798 0.000153 0.999760 Fe\n0.627639 0.250234 0.374356 O\n0.127093 0.250330 0.874093 O\n0.626449 0.748418 0.374147 O\n0.127383 0.747808 0.874326 O\n0.113776 0.256803 0.371873 O\n0.614141 0.257151 0.871799 O\n0.873356 0.748652 0.125060 O\n0.374014 0.749009 0.625739 O\n0.874605 0.250794 0.125885 O\n0.373657 0.252397 0.625341 O\n0.388268 0.742379 0.126146 O\n0.887979 0.743207 0.626207 O\n",
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{
"id": "mp-1517744",
"created_at": "2022-09-04T14:41:14.164809Z",
"structure_string": "Ba4 Tb4 Nb4 Sn4 O24\n1.0\n8.452509 0.000000 0.000000\n0.000000 8.500789 0.000000\n0.000000 0.000000 8.456161\nBa Tb Nb Sn O\n4 4 4 4 24\ndirect\n-0.000000 0.000000 -0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 0.000000 0.500000 Ba\n-0.000000 0.000000 0.500000 Ba\n0.250261 0.254940 0.245098 Tb\n0.749739 0.745060 0.245098 Tb\n0.749739 0.254940 0.754902 Tb\n0.250261 0.745060 0.754902 Tb\n0.753579 0.745877 0.750304 Nb\n0.246421 0.254123 0.750304 Nb\n0.246421 0.745877 0.249696 Nb\n0.753579 0.254123 0.249696 Nb\n-0.000000 0.500000 0.500000 Sn\n0.500000 0.500000 -0.000000 Sn\n0.500000 0.000000 -0.000000 Sn\n-0.000000 0.500000 -0.000000 Sn\n0.986031 0.215243 0.269929 O\n0.013969 0.784757 0.269929 O\n0.013969 0.215243 0.730071 O\n0.986031 0.784757 0.730071 O\n0.283709 0.983937 0.213278 O\n0.283709 0.016063 0.786722 O\n0.716291 0.016063 0.213278 O\n0.716291 0.983937 0.786722 O\n0.208978 0.290555 0.984743 O\n0.791022 0.290555 0.015257 O\n0.208978 0.709445 0.015257 O\n0.791022 0.709445 0.984743 O\n0.516270 0.293237 0.216199 O\n0.483730 0.706763 0.216199 O\n0.483730 0.293237 0.783801 O\n0.516270 0.706763 0.783801 O\n0.214157 0.513988 0.292675 O\n0.214157 0.486012 0.707325 O\n0.785843 0.486012 0.292675 O\n0.785843 0.513988 0.707325 O\n0.277193 0.224309 0.514976 O\n0.722807 0.224309 0.485024 O\n0.277193 0.775691 0.485024 O\n0.722807 0.775691 0.514976 O\n",
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"formula_full": "Ba4 Tb4 Nb4 Sn4 O24",
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{
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"structure_string": "Sr2 Nd2 Zn2 Ru2 O12\n1.0\n5.734128 0.000000 0.000000\n0.000000 5.601316 0.000000\n0.000000 5.596865 7.916832\nSr Nd Zn Ru O\n2 2 2 2 12\ndirect\n0.210237 0.242486 0.250710 Sr\n0.789763 0.242486 0.750710 Sr\n0.308554 0.763806 0.751688 Nd\n0.691446 0.763806 0.251688 Nd\n0.760451 0.499472 0.001872 Zn\n0.239549 0.499472 0.501872 Zn\n0.752474 0.001448 0.499304 Ru\n0.247526 0.001448 0.999304 Ru\n0.041115 0.139052 0.548130 O\n0.958885 0.139052 0.048130 O\n0.477160 0.835058 0.456034 O\n0.522840 0.835058 0.956034 O\n0.942924 0.757178 0.452096 O\n0.057076 0.757178 0.952096 O\n0.539820 0.234918 0.539818 O\n0.460180 0.234918 0.039818 O\n0.767142 0.339599 0.257877 O\n0.232858 0.339599 0.757877 O\n0.721974 0.686983 0.742471 O\n0.278026 0.686983 0.242471 O\n",
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{
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"structure_string": "Na1 Ca1 Ce1 Fe1 O6\n1.0\n0.000000 -4.062267 -4.062267\n4.062267 -0.000000 -4.062267\n4.062267 -4.062267 0.000000\nNa Ca Ce Fe O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Ca\n0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.500000 Fe\n0.732988 0.267012 0.267012 O\n0.267012 0.732988 0.732988 O\n0.732988 0.267012 0.732988 O\n0.267012 0.732988 0.267012 O\n0.732988 0.732988 0.267012 O\n0.267012 0.267012 0.732988 O\n",
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"volume_molar": 8.073954403961356,
"formula_full": "Na1 Ca1 Ce1 Fe1 O6",
"formula_reduced": "NaCaCeFeO6",
"formula_anonymous": "ABCDE6",
"energy": -71.23649693,
"energy_per_atom": -7.123649693,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -64.85849693,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:16.832000Z",
"spacegroup": 216
},
{
"id": "mp-1519948",
"created_at": "2022-09-04T14:41:18.127474Z",
"structure_string": "K4 Pr4 Eu4 Sb4 O24\n1.0\n8.690537 0.000000 0.000000\n0.000000 8.457615 0.000000\n0.000000 0.000000 8.454115\nK Pr Eu Sb O\n4 4 4 4 24\ndirect\n0.000000 0.500000 0.500000 K\n0.500000 -0.000000 0.500000 K\n0.500000 -0.000000 0.000000 K\n0.000000 0.500000 0.000000 K\n0.750000 0.750000 0.750000 Pr\n0.250000 0.250000 0.750000 Pr\n0.250000 0.750000 0.250000 Pr\n0.750000 0.250000 0.250000 Pr\n0.500000 0.500000 0.000000 Eu\n0.000000 -0.000000 0.500000 Eu\n0.000000 -0.000000 0.000000 Eu\n0.500000 0.500000 0.500000 Eu\n0.250000 0.250000 0.250000 Sb\n0.750000 0.750000 0.250000 Sb\n0.750000 0.250000 0.750000 Sb\n0.250000 0.750000 0.750000 Sb\n0.016564 0.192056 0.291649 O\n-0.016564 0.807944 0.291649 O\n-0.016564 0.192056 0.708351 O\n0.016564 0.807944 0.708351 O\n0.277820 0.021309 0.205185 O\n0.277820 0.978691 0.794815 O\n0.722180 0.978691 0.205185 O\n0.722180 0.021309 0.794815 O\n0.206891 0.283831 0.020588 O\n0.793109 0.283831 0.979412 O\n0.206891 0.716169 0.979412 O\n0.793109 0.716169 0.020588 O\n0.483436 0.307944 0.208351 O\n0.516564 0.692056 0.208351 O\n0.516564 0.307944 0.791649 O\n0.483436 0.692056 0.791649 O\n0.222180 0.478691 0.294815 O\n0.222180 0.521309 0.705185 O\n0.777820 0.521309 0.294815 O\n0.777820 0.478691 0.705185 O\n0.293109 0.216169 0.479412 O\n0.706891 0.216169 0.520588 O\n0.293109 0.783831 0.520588 O\n0.706891 0.783831 0.479412 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"K",
"Pr",
"Eu",
"Sb",
"O"
],
"chemical_system": "Eu-K-O-Pr-Sb",
"density": 5.8761512721462115,
"density_atomic": 0.06437204638298046,
"volume": 621.3877334584121,
"volume_molar": 9.355210993559798,
"formula_full": "K4 Pr4 Eu4 Sb4 O24",
"formula_reduced": "KPrEuSbO6",
"formula_anonymous": "ABCDE6",
"energy": -304.67643773,
"energy_per_atom": -7.61691094325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -288.18843773,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0002024,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.993000Z",
"spacegroup": 48
}
]
}