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{
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{
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{
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"structure_string": "Ce1 Mg6 Cr1\n1.0\n3.141560 -5.816832 0.000000\n3.141560 5.816832 0.000000\n0.000000 0.000000 5.175162\nCe Mg Cr\n1 6 1\ndirect\n0.832762 0.167238 0.500000 Ce\n0.336806 0.174166 0.500000 Mg\n0.825834 0.663194 0.500000 Mg\n0.178297 0.345988 0.000000 Mg\n0.654012 0.821703 0.000000 Mg\n0.663777 0.336223 0.000000 Mg\n0.172618 0.827382 0.000000 Mg\n0.335897 0.664103 0.500000 Cr\n",
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{
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"structure_string": "Co8 O12 F4\n1.0\n3.148367 4.381701 0.000000\n-3.148367 4.381701 0.000000\n0.000000 0.617924 8.652960\nCo O F\n8 12 4\ndirect\n0.134127 0.134127 0.359659 Co\n0.865873 0.865873 0.640341 Co\n0.759564 0.759564 0.258391 Co\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.396398 0.396398 0.136123 Co\n0.603602 0.603602 0.863877 Co\n0.240436 0.240436 0.741609 Co\n0.064382 0.463227 0.246061 O\n0.458148 0.458148 0.715709 O\n0.723789 0.723789 0.473920 O\n0.975296 0.975296 0.221816 O\n0.541852 0.541852 0.284291 O\n0.276211 0.276211 0.526080 O\n0.024704 0.024704 0.778184 O\n0.463227 0.064382 0.246061 O\n0.935618 0.536773 0.753939 O\n0.694905 0.305095 0.000000 O\n0.305095 0.694905 0.000000 O\n0.536773 0.935618 0.753939 O\n0.189961 0.810039 0.500000 F\n0.810039 0.189961 0.500000 F\n0.231194 0.231194 0.967777 F\n0.768806 0.768806 0.032223 F\n",
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{
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"created_at": "2022-09-04T14:46:13.549444Z",
"structure_string": "Mg4 V4 O8\n1.0\n1.457428 7.890180 0.000000\n-1.457428 7.890180 0.000000\n0.000000 7.441385 8.356900\nMg V O\n4 4 8\ndirect\n0.658705 0.658705 0.256346 Mg\n0.341295 0.341295 0.743654 Mg\n0.914840 0.914840 0.422040 Mg\n0.085160 0.085160 0.577960 Mg\n0.432128 0.432128 0.906847 V\n0.842000 0.842000 0.234126 V\n0.158000 0.158000 0.765874 V\n0.567872 0.567872 0.093153 V\n0.175332 0.175332 0.929056 O\n0.607171 0.607171 0.687852 O\n0.392829 0.392829 0.312148 O\n0.824668 0.824668 0.070944 O\n0.921144 0.921144 0.772945 O\n0.208499 0.208499 0.343426 O\n0.078856 0.078856 0.227055 O\n0.791501 0.791501 0.656574 O\n",
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{
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"structure_string": "Sr2 La2 V2 O8\n1.0\n3.949383 -0.001340 0.000902\n-0.002457 7.845687 -0.006273\n-1.973365 -1.965790 6.338918\nSr La V O\n2 2 2 8\ndirect\n0.643466 0.321564 0.287092 Sr\n0.644656 0.821512 0.287721 Sr\n0.356587 0.678757 0.713407 La\n0.355522 0.178172 0.712399 La\n0.002813 0.001262 0.004771 V\n0.001897 0.501237 0.004759 V\n0.834260 0.416134 0.667658 O\n0.833915 0.917864 0.668186 O\n0.174080 0.587872 0.349298 O\n0.174361 0.086189 0.347242 O\n0.492800 0.496622 0.987299 O\n0.493628 0.996586 0.985509 O\n0.996622 0.747984 0.992472 O\n0.995392 0.248247 0.992188 O\n",
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{
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{
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"structure_string": "Ba6 Ni2 Ru4 O18\n1.0\n2.916800 -5.052046 0.000000\n2.916800 5.052046 0.000000\n0.000000 0.000000 14.353865\nBa Ni Ru O\n6 2 4 18\ndirect\n0.333333 0.666667 0.410822 Ba\n0.666667 0.333333 0.910822 Ba\n0.666667 0.333333 0.589178 Ba\n0.333333 0.666667 0.089178 Ba\n0.000000 0.000000 0.750000 Ba\n0.000000 0.000000 0.250000 Ba\n0.000000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.333333 0.666667 0.653683 Ru\n0.666667 0.333333 0.153683 Ru\n0.666667 0.333333 0.346317 Ru\n0.333333 0.666667 0.846317 Ru\n0.829613 0.170387 0.416974 O\n0.829613 0.659225 0.416974 O\n0.340775 0.170387 0.416974 O\n0.659225 0.829613 0.916974 O\n0.170387 0.340775 0.583026 O\n0.170387 0.829613 0.916974 O\n0.170387 0.340775 0.916974 O\n0.829613 0.170387 0.083026 O\n0.340775 0.170387 0.083026 O\n0.659225 0.829613 0.583026 O\n0.170387 0.829613 0.583026 O\n0.829613 0.659225 0.083026 O\n0.515540 0.031079 0.250000 O\n0.484460 0.515540 0.750000 O\n0.031079 0.515540 0.750000 O\n0.968921 0.484460 0.250000 O\n0.515540 0.484460 0.250000 O\n0.484460 0.968921 0.750000 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
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"Ni",
"Ru",
"O"
],
"chemical_system": "Ba-Ni-O-Ru",
"density": 6.412491566646376,
"density_atomic": 0.07091668955043821,
"volume": 423.03159087344375,
"volume_molar": 8.491852620555365,
"formula_full": "Ba6 Ni2 Ru4 O18",
"formula_reduced": "Ba3NiRu2O9",
"formula_anonymous": "AB2C3D9",
"energy": -214.82602182,
"energy_per_atom": -7.160867393999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -197.37802182,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:29.165000Z",
"spacegroup": 194
},
{
"id": "mp-1079623",
"created_at": "2022-09-04T14:46:13.839531Z",
"structure_string": "Ta3 Mn3 Si3\n1.0\n3.203657 -5.548898 0.000000\n3.203657 5.548898 0.000000\n0.000000 0.000000 3.476731\nTa Mn Si\n3 3 3\ndirect\n0.410616 0.000000 0.500000 Ta\n0.000000 0.410616 0.500000 Ta\n0.589384 0.589384 0.500000 Ta\n0.753532 0.000000 0.000000 Mn\n0.000000 0.753532 0.000000 Mn\n0.246468 0.246468 0.000000 Mn\n0.333333 0.666667 0.000000 Si\n0.666667 0.333333 0.000000 Si\n0.000000 0.000000 0.500000 Si\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Ta",
"Mn",
"Si"
],
"chemical_system": "Mn-Si-Ta",
"density": 10.638329306969558,
"density_atomic": 0.07280960417584242,
"volume": 123.6100663075177,
"volume_molar": 8.271080207297834,
"formula_full": "Ta3 Mn3 Si3",
"formula_reduced": "TaMnSi",
"formula_anonymous": "ABC",
"energy": -84.09190041000001,
"energy_per_atom": -9.343544490000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.30490041,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9529287,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:25.811000Z",
"spacegroup": 189
}
]
}