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{
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{
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"structure_string": "Sr2 La2 Co2 Ru2 O12\n1.0\n5.659663 0.000000 0.000000\n0.000000 5.650658 0.000000\n0.000000 5.632004 7.942142\nSr La Co Ru O\n2 2 2 2 12\ndirect\n0.780557 0.755932 0.749412 Sr\n0.219443 0.755932 0.249412 Sr\n0.711244 0.237950 0.252024 La\n0.288756 0.237950 0.752024 La\n0.752747 0.000167 0.999981 Co\n0.247253 0.000167 0.499981 Co\n0.749986 0.500337 0.500115 Ru\n0.250014 0.500337 0.000115 Ru\n0.238739 0.661978 0.755081 O\n0.761261 0.661978 0.255081 O\n0.268935 0.319575 0.244858 O\n0.731065 0.319575 0.744858 O\n0.533306 0.191569 0.536375 O\n0.466694 0.191569 0.036375 O\n0.955996 0.823194 0.458637 O\n0.044004 0.823194 0.958637 O\n0.033209 0.255464 0.541481 O\n0.966791 0.255464 0.041481 O\n0.478246 0.753833 0.462037 O\n0.521754 0.753833 0.962037 O\n",
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{
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"structure_string": "Ba4 Sr4 Tb4 Ce4 O24\n1.0\n8.777314 0.000000 0.000000\n0.000000 8.773478 0.000000\n0.000000 0.000000 8.771743\nBa Sr Tb Ce 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\n0.500000 0.500000 0.000000 Ba\n-0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 0.000000 Sr\n-0.000000 0.500000 0.000000 Sr\n-0.000000 0.000000 0.500000 Sr\n0.246589 0.249788 0.248875 Tb\n0.753411 0.750212 0.248875 Tb\n0.753411 0.249788 0.751125 Tb\n0.246589 0.750212 0.751125 Tb\n0.753260 0.750707 0.749629 Ce\n0.246740 0.249293 0.749629 Ce\n0.246740 0.750707 0.250371 Ce\n0.753260 0.249293 0.250371 Ce\n0.997452 0.202147 0.289944 O\n0.002548 0.797853 0.289944 O\n0.002548 0.202147 0.710056 O\n0.997452 0.797853 0.710056 O\n0.286885 0.997658 0.203700 O\n0.286885 0.002342 0.796300 O\n0.713115 0.002342 0.203700 O\n0.713115 0.997658 0.796300 O\n0.203330 0.290776 0.997135 O\n0.796670 0.290776 0.002865 O\n0.203330 0.709224 0.002865 O\n0.796670 0.709224 0.997135 O\n0.502692 0.282906 0.222797 O\n0.497308 0.717094 0.222797 O\n0.497308 0.282906 0.777203 O\n0.502692 0.717094 0.777203 O\n0.209886 0.502286 0.291894 O\n0.209886 0.497714 0.708106 O\n0.790114 0.497714 0.291894 O\n0.790114 0.502286 0.708106 O\n0.281305 0.219537 0.502232 O\n0.718695 0.219537 0.497768 O\n0.281305 0.780463 0.497768 O\n0.718695 0.780463 0.502232 O\n",
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{
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"structure_string": "K1 Ca1 Nd1 W1 O6\n1.0\n-0.000000 -4.264051 -4.264051\n4.264051 0.000000 -4.264051\n4.264051 -4.264051 0.000000\nK Ca Nd W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 Ca\n-0.000000 -0.000000 0.000000 Nd\n0.500000 0.500000 0.500000 W\n0.728491 0.271509 0.271509 O\n0.271509 0.728491 0.728491 O\n0.728491 0.271509 0.728491 O\n0.271509 0.728491 0.271509 O\n0.728491 0.728491 0.271509 O\n0.271509 0.271509 0.728491 O\n",
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"structure_string": "Ca2 La2 V2 Fe2 O12\n1.0\n-0.000012 5.525947 0.008972\n-0.000003 0.013235 7.703762\n5.593982 -0.000013 -0.000002\nCa La V Fe O\n2 2 2 2 12\ndirect\n0.513198 0.250354 0.540372 Ca\n0.013211 0.750348 0.959623 Ca\n0.988828 0.249043 0.031208 La\n0.488823 0.749033 0.468803 La\n0.999812 0.498750 0.500543 V\n0.499814 0.998755 0.999460 V\n0.998978 0.000360 0.500003 Fe\n0.498982 0.500360 0.999990 Fe\n0.583048 0.759995 0.014632 O\n0.083048 0.259997 0.485371 O\n0.215758 0.956660 0.211397 O\n0.715752 0.456657 0.288608 O\n0.211824 0.545183 0.216414 O\n0.711828 0.045181 0.283584 O\n0.924935 0.740513 0.518929 O\n0.424939 0.240514 0.981067 O\n0.280452 0.541384 0.716740 O\n0.780454 0.041383 0.783260 O\n0.283160 0.957764 0.719478 O\n0.783161 0.457762 0.780518 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Ca",
"La",
"V",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-La-O-V",
"density": 5.3241138770842555,
"density_atomic": 0.08398477634672447,
"volume": 238.13839686173114,
"volume_molar": 7.170514731310436,
"formula_full": "Ca2 La2 V2 Fe2 O12",
"formula_reduced": "CaLaVFeO6",
"formula_anonymous": "ABCDE6",
"energy": -166.14672738000002,
"energy_per_atom": -8.307336369000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -149.99072738,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9999438,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.561000Z",
"spacegroup": 7
},
{
"id": "mp-1517996",
"created_at": "2022-09-04T14:39:31.347085Z",
"structure_string": "Ba4 Ca4 Sm4 Sb4 O24\n1.0\n8.449877 0.000000 0.000000\n0.000000 8.446045 0.000000\n0.000000 0.000000 8.471958\nBa Ca Sm Sb 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 -0.000000 Ba\n0.000000 -0.000000 0.500000 Ba\n-0.000000 0.500000 0.500000 Ca\n0.500000 -0.000000 0.500000 Ca\n0.500000 0.500000 -0.000000 Ca\n0.000000 0.500000 -0.000000 Ca\n0.251746 0.254708 0.250981 Sm\n0.748254 0.745292 0.250981 Sm\n0.748254 0.254708 0.749019 Sm\n0.251746 0.745292 0.749019 Sm\n0.750866 0.743448 0.748381 Sb\n0.249134 0.256552 0.748381 Sb\n0.249134 0.743448 0.251619 Sb\n0.750866 0.256552 0.251619 Sb\n0.985117 0.227031 0.281512 O\n0.014883 0.772969 0.281512 O\n0.014883 0.227031 0.718488 O\n0.985117 0.772969 0.718488 O\n0.272654 0.980450 0.218423 O\n0.272654 0.019550 0.781577 O\n0.727346 0.019550 0.218423 O\n0.727346 0.980450 0.781577 O\n0.208635 0.297593 0.982397 O\n0.791365 0.297593 0.017603 O\n0.208635 0.702407 0.017603 O\n0.791365 0.702407 0.982397 O\n0.519259 0.299419 0.204514 O\n0.480741 0.700581 0.204514 O\n0.480741 0.299419 0.795486 O\n0.519259 0.700581 0.795486 O\n0.211412 0.514957 0.306645 O\n0.211412 0.485043 0.693355 O\n0.788588 0.485043 0.306645 O\n0.788588 0.514957 0.693355 O\n0.302499 0.211580 0.517883 O\n0.697501 0.211580 0.482117 O\n0.302499 0.788420 0.482117 O\n0.697501 0.788420 0.517883 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
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"Ca",
"Sm",
"Sb",
"O"
],
"chemical_system": "Ba-Ca-O-Sb-Sm",
"density": 5.992848633631249,
"density_atomic": 0.06615648448910146,
"volume": 604.6270491683933,
"volume_molar": 9.102872993488765,
"formula_full": "Ba4 Ca4 Sm4 Sb4 O24",
"formula_reduced": "BaCaSmSbO6",
"formula_anonymous": "ABCDE6",
"energy": -290.36031592,
"energy_per_atom": -7.259007898,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -273.87231592,
"band_gap": 3.3997,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.596000Z",
"spacegroup": 16
}
]
}