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{
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{
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{
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{
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"structure_string": "Cs3 Sc1 Cl6\n1.0\n0.000000 5.782426 5.782426\n5.782426 0.000000 5.782426\n5.782426 5.782426 0.000000\nCs Sc Cl\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Cs\n0.000000 0.000000 0.000000 Sc\n0.783504 0.216496 0.216496 Cl\n0.216496 0.216496 0.783504 Cl\n0.216496 0.783504 0.783504 Cl\n0.216496 0.783504 0.216496 Cl\n0.783504 0.216496 0.783504 Cl\n0.783504 0.783504 0.216496 Cl\n",
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{
"id": "mp-1189509",
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"structure_string": "Yb12 Ni4\n1.0\n6.366943 0.000000 0.000000\n0.000000 7.224218 0.000000\n0.000000 0.000000 9.612115\nYb Ni\n12 4\ndirect\n0.330728 0.672078 0.070056 Yb\n0.169272 0.172078 0.429944 Yb\n0.669272 0.327922 0.570056 Yb\n0.830728 0.827922 0.929944 Yb\n0.669272 0.327922 0.929944 Yb\n0.830728 0.827922 0.570056 Yb\n0.330728 0.672078 0.429944 Yb\n0.169272 0.172078 0.070056 Yb\n0.855688 0.546286 0.250000 Yb\n0.644312 0.046286 0.250000 Yb\n0.144312 0.453714 0.750000 Yb\n0.355688 0.953714 0.750000 Yb\n0.052352 0.886969 0.250000 Ni\n0.447648 0.386969 0.250000 Ni\n0.947648 0.113031 0.750000 Ni\n0.552352 0.613031 0.750000 Ni\n",
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{
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"structure_string": "Ca2 La2 Cr2 Ni2 O12\n1.0\n5.470146 -0.001423 0.004694\n-0.001440 5.549128 -0.000197\n-0.001957 -0.000268 7.650363\nCa La Cr Ni O\n2 2 2 2 12\ndirect\n0.488911 0.453162 0.750222 Ca\n0.989023 0.046889 0.250317 Ca\n0.008501 0.963417 0.749005 La\n0.508651 0.536505 0.249160 La\n0.001297 0.498814 0.998993 Cr\n0.501291 0.001140 0.498955 Cr\n0.000867 0.500180 0.500446 Ni\n0.500843 0.999886 0.000437 Ni\n0.071363 0.479269 0.236812 O\n0.571449 0.020832 0.736715 O\n0.204657 0.222002 0.959053 O\n0.704517 0.277894 0.459126 O\n0.226227 0.205116 0.539183 O\n0.726438 0.294935 0.039225 O\n0.276710 0.697893 0.957717 O\n0.776886 0.802138 0.457705 O\n0.302035 0.720581 0.544651 O\n0.801871 0.779439 0.044769 O\n0.419172 0.982535 0.263789 O\n0.919285 0.517372 0.763717 O\n",
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"total_magnetization": 0.0062538,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:11.674000Z",
"spacegroup": 62
},
{
"id": "mp-762493",
"created_at": "2022-09-04T14:40:59.328649Z",
"structure_string": "K4 Mn4 P12 H4 O40\n1.0\n-4.829296 6.994430 0.050724\n0.156107 -4.822953 8.591022\n9.770462 7.015199 0.065782\nK Mn P H O\n4 4 12 4 40\ndirect\n0.191463 0.257961 0.612885 K\n0.690339 0.256386 0.113464 K\n0.308384 0.742292 0.887035 K\n0.809814 0.743556 0.386760 K\n0.749878 0.999750 0.750059 Mn\n0.249701 0.000210 0.250152 Mn\n0.999848 0.499933 0.499957 Mn\n0.501017 0.500386 0.000304 Mn\n0.037439 0.213893 0.292569 P\n0.538214 0.213765 0.792523 P\n0.461858 0.786282 0.207394 P\n0.962129 0.786229 0.707461 P\n0.422837 0.703530 0.588123 P\n0.923270 0.703654 0.087872 P\n0.077297 0.296276 0.911670 P\n0.576977 0.296512 0.412088 P\n0.766476 0.784782 0.914188 P\n0.266231 0.784496 0.414089 P\n0.733588 0.215054 0.585679 P\n0.233795 0.215705 0.086082 P\n0.500718 0.501921 0.500083 H\n0.999348 0.497109 0.999748 H\n0.748162 0.998321 0.249965 H\n0.250904 0.000744 0.750009 H\n0.144787 0.283012 0.192113 O\n0.644422 0.282395 0.691835 O\n0.355779 0.717430 0.308070 O\n0.855400 0.717362 0.808040 O\n0.024533 0.630911 0.004018 O\n0.524906 0.631196 0.503926 O\n0.475897 0.369455 0.496181 O\n0.975062 0.368808 0.995789 O\n0.114369 0.113488 0.328175 O\n0.614855 0.112914 0.827716 O\n0.385267 0.886925 0.172190 O\n0.885011 0.886816 0.672233 O\n0.388363 0.819828 0.526169 O\n0.888564 0.820509 0.026268 O\n0.111529 0.180165 0.973900 O\n0.611411 0.179555 0.473666 O\n0.075947 0.359270 0.392418 O\n0.576164 0.358769 0.892338 O\n0.424432 0.641293 0.107651 O\n0.923963 0.641125 0.607562 O\n0.530380 0.813499 0.703047 O\n0.030242 0.813618 0.203169 O\n0.969445 0.186173 0.796888 O\n0.469335 0.186617 0.297018 O\n0.250412 0.587961 0.609502 O\n0.750091 0.588975 0.109648 O\n0.249696 0.411865 0.890379 O\n0.750031 0.411090 0.390230 O\n0.758205 0.931665 0.908347 O\n0.258153 0.931481 0.408475 O\n0.741583 0.068036 0.591451 O\n0.241926 0.068703 0.091687 O\n0.348385 0.125180 0.740764 O\n0.848134 0.125521 0.240545 O\n0.151726 0.874711 0.759181 O\n0.651758 0.875023 0.259379 O\n0.909218 0.346608 0.586448 O\n0.409508 0.346977 0.086458 O\n0.590809 0.653245 0.913590 O\n0.090615 0.653080 0.413373 O\n",
"nsites": 64,
"nelements": 5,
"elements": [
"K",
"Mn",
"P",
"H",
"O"
],
"chemical_system": "H-K-Mn-O-P",
"density": 2.620240720532798,
"density_atomic": 0.07255766365839268,
"volume": 882.057067070367,
"volume_molar": 8.299799712891422,
"formula_full": "K4 Mn4 P12 H4 O40",
"formula_reduced": "KMnP3HO10",
"formula_anonymous": "ABCD3E10",
"energy": -475.861589,
"energy_per_atom": -7.435337328125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -441.709589,
"band_gap": 0.7163999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9972245,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:23.624000Z",
"spacegroup": 2
},
{
"id": "mp-760983",
"created_at": "2022-09-04T14:40:59.332715Z",
"structure_string": "Li10 V5 Cr3 O16\n1.0\n2.994888 5.240808 0.000000\n-2.994888 5.240808 0.000000\n0.000000 0.110004 9.917416\nLi V Cr O\n10 5 3 16\ndirect\n0.198551 0.198551 0.458022 Li\n0.006358 0.006358 0.527723 Li\n0.608061 0.193092 0.452978 Li\n0.333614 0.333614 0.239468 Li\n0.193092 0.608061 0.452978 Li\n0.807769 0.396333 0.957326 Li\n0.396333 0.807769 0.957326 Li\n0.671641 0.671641 0.738742 Li\n0.803429 0.803429 0.955479 Li\n0.000022 0.000022 0.027066 Li\n0.172470 0.666641 0.728742 V\n0.335345 0.335345 0.986882 V\n0.666641 0.172470 0.728742 V\n0.670578 0.670578 0.485871 V\n0.831298 0.831298 0.229201 V\n0.170997 0.170997 0.727465 Cr\n0.830880 0.336207 0.227448 Cr\n0.336207 0.830880 0.227448 Cr\n0.158849 0.158849 0.109066 O\n0.493766 0.016260 0.845356 O\n0.678248 0.161038 0.113581 O\n0.005411 0.005411 0.840905 O\n0.333502 0.333502 0.609057 O\n0.016260 0.493766 0.845356 O\n0.496069 0.496069 0.845159 O\n0.845373 0.325741 0.611435 O\n0.161038 0.678248 0.113581 O\n0.509525 0.509525 0.345946 O\n0.325741 0.845373 0.611435 O\n0.987042 0.503616 0.342921 O\n0.663310 0.663310 0.110915 O\n0.503616 0.987042 0.342921 O\n0.845876 0.845876 0.609012 O\n0.002373 0.002373 0.340436 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Li",
"V",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O-V",
"density": 3.926235195021899,
"density_atomic": 0.10921230055549845,
"volume": 311.32024348046957,
"volume_molar": 5.514159787284884,
"formula_full": "Li10 V5 Cr3 O16",
"formula_reduced": "Li10V5Cr3O16",
"formula_anonymous": "A3B5C10D16",
"energy": -250.49297506,
"energy_per_atom": -7.367440442941176,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -225.00397506,
"band_gap": 0.6901000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.9999186,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.145000Z",
"spacegroup": 8
}
]
}