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{
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{
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{
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{
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{
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{
"id": "mp-27262",
"created_at": "2022-09-04T14:43:58.105698Z",
"structure_string": "Ca18 Zn8 Bi18\n1.0\n4.691276 0.000000 0.000000\n0.000000 12.758866 0.000000\n0.000000 0.000000 22.270415\nCa Zn Bi\n18 8 18\ndirect\n0.500000 0.500000 0.500000 Ca\n0.500000 0.000000 0.000000 Ca\n0.000000 0.873940 0.234656 Ca\n0.000000 0.126060 0.765344 Ca\n0.000000 0.373940 0.265344 Ca\n0.000000 0.626060 0.734656 Ca\n0.500000 0.704703 0.100784 Ca\n0.500000 0.295297 0.899216 Ca\n0.500000 0.204703 0.399216 Ca\n0.500000 0.795297 0.600784 Ca\n0.000000 0.927856 0.411299 Ca\n0.000000 0.072144 0.588701 Ca\n0.000000 0.427856 0.088701 Ca\n0.000000 0.572144 0.911299 Ca\n0.000000 0.631149 0.362084 Ca\n0.000000 0.368851 0.637916 Ca\n0.000000 0.131149 0.137916 Ca\n0.000000 0.868851 0.862084 Ca\n0.500000 0.729044 0.952832 Zn\n0.500000 0.270956 0.047168 Zn\n0.500000 0.229044 0.547168 Zn\n0.500000 0.770956 0.452832 Zn\n0.500000 0.889326 0.763065 Zn\n0.500000 0.110674 0.236935 Zn\n0.500000 0.389326 0.736935 Zn\n0.500000 0.610674 0.263065 Zn\n0.500000 0.000000 0.500000 Bi\n0.500000 0.500000 0.000000 Bi\n0.000000 0.613724 0.193193 Bi\n0.000000 0.386276 0.806807 Bi\n0.000000 0.113724 0.306807 Bi\n0.000000 0.886276 0.693193 Bi\n0.500000 0.808946 0.329510 Bi\n0.500000 0.191054 0.670490 Bi\n0.500000 0.308946 0.170490 Bi\n0.500000 0.691054 0.829510 Bi\n0.500000 0.953523 0.144677 Bi\n0.500000 0.046477 0.855323 Bi\n0.500000 0.453523 0.355323 Bi\n0.500000 0.546477 0.644677 Bi\n0.000000 0.809596 0.009061 Bi\n0.000000 0.190404 0.990939 Bi\n0.000000 0.309596 0.490939 Bi\n0.000000 0.690404 0.509061 Bi\n",
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{
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"structure_string": "Lu12 Co4 Sn2\n1.0\n-4.603489 4.668144 4.866075\n4.603489 -4.668144 4.866075\n4.603489 4.668144 -4.866075\nLu Co Sn\n12 4 2\ndirect\n0.446922 0.235807 0.211114 Lu\n0.553078 0.764193 0.788886 Lu\n0.024693 0.235807 0.788886 Lu\n0.975307 0.764193 0.211114 Lu\n0.184678 0.285241 0.469920 Lu\n0.815322 0.714759 0.530080 Lu\n0.184678 0.714759 0.899437 Lu\n0.815322 0.285241 0.100563 Lu\n0.320215 0.628506 0.308291 Lu\n0.679785 0.371494 0.691709 Lu\n0.320215 0.011924 0.691709 Lu\n0.679785 0.988076 0.308291 Lu\n0.362879 0.000000 0.362879 Co\n0.637121 0.000000 0.637121 Co\n0.114475 0.614475 0.500000 Co\n0.885525 0.385525 0.500000 Co\n0.500000 0.500000 0.000000 Sn\n0.000000 0.000000 0.000000 Sn\n",
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{
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"structure_string": "Li7 Mn5 O12\n1.0\n6.016634 0.000000 0.000000\n2.650467 5.948207 0.000000\n1.480447 1.549529 6.156709\nLi Mn O\n7 5 12\ndirect\n0.256272 0.497024 0.499347 Li\n0.918296 0.838348 0.172566 Li\n0.588956 0.169396 0.825506 Li\n0.743728 0.502976 0.500653 Li\n0.411044 0.830604 0.174494 Li\n0.081704 0.161652 0.827434 Li\n0.000000 0.000000 0.500000 Li\n0.828547 0.673116 0.831399 Mn\n0.500000 0.000000 0.500000 Mn\n0.171453 0.326884 0.168601 Mn\n0.320636 0.676032 0.828875 Mn\n0.679364 0.323968 0.171125 Mn\n0.836577 0.767512 0.515897 O\n0.559504 0.079675 0.185733 O\n0.220702 0.423925 0.843733 O\n0.381640 0.758410 0.512568 O\n0.035147 0.106976 0.162294 O\n0.697499 0.430044 0.849619 O\n0.618360 0.241590 0.487432 O\n0.302501 0.569956 0.150381 O\n0.964853 0.893024 0.837706 O\n0.163423 0.232488 0.484103 O\n0.779298 0.576075 0.156267 O\n0.440496 0.920325 0.814267 O\n",
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"id": "mp-677431",
"created_at": "2022-09-04T14:43:58.127432Z",
"structure_string": "Na6 Sr2 Ti2 Nb6 O24\n1.0\n8.013934 0.000000 0.000000\n0.000000 7.926162 0.000000\n0.000000 7.904207 7.928402\nNa Sr Ti Nb O\n6 2 2 6 24\ndirect\n0.236336 0.000000 0.750000 Na\n0.232155 0.500000 0.250000 Na\n0.767525 0.500000 0.250000 Na\n0.232475 0.500000 0.750000 Na\n0.767845 0.500000 0.750000 Na\n0.763664 0.000000 0.250000 Na\n0.761367 0.000000 0.750000 Sr\n0.238633 0.000000 0.250000 Sr\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.000000 0.500000 0.000000 Nb\n0.500000 0.500000 0.000000 Nb\n0.500000 0.000000 0.500000 Nb\n0.500000 0.000000 0.000000 Nb\n0.000000 0.500000 0.500000 Nb\n0.500000 0.500000 0.500000 Nb\n0.002222 0.727221 0.024593 O\n0.002222 0.272779 0.475407 O\n0.491841 0.796666 0.952637 O\n0.004582 0.780672 0.748073 O\n0.499275 0.293166 0.249380 O\n0.749022 0.518080 0.992499 O\n0.750454 0.002982 0.507074 O\n0.250978 0.481920 0.007501 O\n0.249546 0.997018 0.492926 O\n0.500725 0.706834 0.750620 O\n0.995418 0.219328 0.251927 O\n0.997778 0.272779 0.975407 O\n0.508159 0.203334 0.047363 O\n0.997778 0.727221 0.524593 O\n0.508159 0.796666 0.452637 O\n0.995418 0.780672 0.248073 O\n0.500725 0.293166 0.749380 O\n0.249546 0.002982 0.007074 O\n0.250978 0.518080 0.492499 O\n0.750454 0.997018 0.992926 O\n0.749022 0.481920 0.507501 O\n0.499275 0.706834 0.250620 O\n0.004582 0.219328 0.751927 O\n0.491841 0.203334 0.547363 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Na",
"Sr",
"Ti",
"Nb",
"O"
],
"chemical_system": "Na-Nb-O-Sr-Ti",
"density": 4.452426251655455,
"density_atomic": 0.07942653614424268,
"volume": 503.61002684742465,
"volume_molar": 7.582026174556426,
"formula_full": "Na6 Sr2 Ti2 Nb6 O24",
"formula_reduced": "Na3SrTiNb3O12",
"formula_anonymous": "ABC3D3E12",
"energy": -326.17873631,
"energy_per_atom": -8.154468407749999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -309.69073631,
"band_gap": 1.3636,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.71e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:20.646000Z",
"spacegroup": 13
},
{
"id": "mp-1176846",
"created_at": "2022-09-04T14:43:58.103439Z",
"structure_string": "Li8 Cr3 Sb1 O12\n1.0\n-0.079685 -5.030329 0.026612\n-5.047060 0.012959 -0.016952\n-0.028886 0.046005 -8.566266\nLi Cr Sb O\n8 3 1 12\ndirect\n0.499507 0.000529 0.923133 Li\n0.498793 0.494247 0.754650 Li\n0.500596 0.499182 0.067834 Li\n0.996826 0.501232 0.723109 Li\n0.007521 0.501383 0.421545 Li\n0.500842 0.997197 0.232388 Li\n0.998604 0.995526 0.259777 Li\n0.992270 0.008523 0.558543 Li\n0.511081 0.496271 0.397164 Cr\n0.493472 0.991026 0.572405 Cr\n0.001580 0.500303 0.092383 Cr\n0.000017 0.002832 0.902526 Sb\n0.746544 0.857621 0.739667 O\n0.776685 0.831943 0.070679 O\n0.722597 0.822954 0.417500 O\n0.292599 0.679816 0.565734 O\n0.221222 0.670734 0.917043 O\n0.258660 0.647450 0.251514 O\n0.745512 0.350291 0.248934 O\n0.776251 0.333061 0.916927 O\n0.708121 0.324093 0.567121 O\n0.282551 0.172486 0.420775 O\n0.225722 0.168898 0.072540 O\n0.242385 0.152240 0.740023 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Cr",
"Sb",
"O"
],
"chemical_system": "Cr-Li-O-Sb",
"density": 4.010552764590205,
"density_atomic": 0.11035309687373189,
"volume": 217.48370168044542,
"volume_molar": 5.457156102189544,
"formula_full": "Li8 Cr3 Sb1 O12",
"formula_reduced": "Li8Cr3SbO12",
"formula_anonymous": "AB3C8D12",
"energy": -160.08224310999998,
"energy_per_atom": -6.6700934629166655,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -145.84124311,
"band_gap": 0.8148,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.0031274,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:24.881000Z",
"spacegroup": 1
}
]
}