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{
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{
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{
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"created_at": "2022-09-04T14:46:52.179144Z",
"structure_string": "Li3 Al3 Si3 O12\n1.0\n2.645908 -4.582847 0.000000\n2.645908 4.582847 0.000000\n0.000000 0.000000 11.449963\nLi Al Si O\n3 3 3 12\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.000000 0.666667 Li\n0.000000 0.000000 0.333333 Li\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.833333 Al\n0.500000 0.500000 0.166667 Al\n0.500000 0.500000 0.666667 Si\n0.000000 0.500000 0.333333 Si\n0.500000 0.000000 0.000000 Si\n0.399604 0.205692 0.588826 O\n0.205692 0.806088 0.922159 O\n0.193912 0.399604 0.255493 O\n0.600396 0.794308 0.588826 O\n0.806088 0.205692 0.411174 O\n0.794308 0.600396 0.744507 O\n0.205692 0.399604 0.744507 O\n0.600396 0.806088 0.077841 O\n0.399604 0.193912 0.077841 O\n0.806088 0.600396 0.255493 O\n0.193912 0.794308 0.411174 O\n0.794308 0.193912 0.922159 O\n",
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{
"id": "mp-1190531",
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"structure_string": "Ba5 Cr5 O14\n1.0\n-2.927571 -5.051993 0.010905\n-2.911368 5.042638 0.000000\n0.022951 0.013251 -12.240218\nBa Cr O\n5 5 14\ndirect\n0.000000 0.000000 0.000000 Ba\n0.334076 0.667038 0.770445 Ba\n0.665924 0.332962 0.229555 Ba\n0.334669 0.667335 0.423217 Ba\n0.665331 0.332665 0.576783 Ba\n0.333460 0.666730 0.133995 Cr\n0.666540 0.333270 0.866005 Cr\n0.003052 0.001526 0.288847 Cr\n0.996948 0.998474 0.711153 Cr\n0.000000 0.000000 0.500000 Cr\n0.333112 0.666556 0.993811 O\n0.666888 0.333444 0.006189 O\n0.668587 0.834294 0.192072 O\n0.165256 0.834366 0.191686 O\n0.165256 0.330891 0.191686 O\n0.331413 0.165706 0.807928 O\n0.834744 0.165634 0.808314 O\n0.834744 0.669109 0.808314 O\n0.697464 0.848732 0.603020 O\n0.148487 0.851864 0.600992 O\n0.148487 0.296623 0.600992 O\n0.302536 0.151268 0.396980 O\n0.851513 0.148136 0.399008 O\n0.851513 0.703377 0.399008 O\n",
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{
"id": "mp-1192624",
"created_at": "2022-09-04T14:46:52.210429Z",
"structure_string": "Cu14 Te8\n1.0\n0.001459 0.000843 -8.138844\n-4.030433 -6.677187 0.000096\n-3.767397 6.525324 0.000000\nCu Te\n14 8\ndirect\n0.048999 0.340723 0.670361 Cu\n0.805353 0.666854 0.333427 Cu\n0.507305 0.614118 0.807059 Cu\n0.526135 0.192221 0.807149 Cu\n0.526135 0.192221 0.385072 Cu\n0.537932 0.419026 0.209513 Cu\n0.570442 0.797924 0.202174 Cu\n0.570442 0.797924 0.595750 Cu\n0.142147 0.726206 0.863103 Cu\n0.151474 0.137594 0.844126 Cu\n0.151474 0.137594 0.293468 Cu\n0.016424 0.396499 0.198250 Cu\n0.043553 0.803093 0.219132 Cu\n0.043553 0.803093 0.583960 Cu\n0.931819 0.004118 0.002059 Te\n0.845951 0.034944 0.517472 Te\n0.734330 0.475696 0.515447 Te\n0.734330 0.475696 0.960250 Te\n0.452028 0.997426 0.998713 Te\n0.339356 0.980539 0.490269 Te\n0.244410 0.503246 0.493865 Te\n0.244410 0.503246 0.009381 Te\n",
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{
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"structure_string": "Sm6 Si4 S16 I2\n1.0\n3.894610 7.950651 0.000000\n-3.894610 7.950651 0.000000\n0.000000 1.578937 10.687432\nSm Si S I\n6 4 16 2\ndirect\n0.075962 0.324035 0.818600 Sm\n0.924038 0.675965 0.181400 Sm\n0.324035 0.075962 0.318600 Sm\n0.396740 0.603260 0.750000 Sm\n0.675965 0.924038 0.681400 Sm\n0.603260 0.396740 0.250000 Sm\n0.303421 0.378220 0.527714 Si\n0.621780 0.696579 0.972286 Si\n0.378220 0.303421 0.027714 Si\n0.696579 0.621780 0.472286 Si\n0.603898 0.107805 0.146979 S\n0.449500 0.253192 0.834332 S\n0.148733 0.286434 0.086208 S\n0.746808 0.550500 0.665668 S\n0.396102 0.892195 0.853021 S\n0.851267 0.713566 0.913792 S\n0.107805 0.603898 0.646979 S\n0.550500 0.746808 0.165668 S\n0.713566 0.851267 0.413792 S\n0.286434 0.148733 0.586208 S\n0.589990 0.274344 0.539973 S\n0.410010 0.725656 0.460027 S\n0.253192 0.449500 0.334332 S\n0.892195 0.396102 0.353021 S\n0.725656 0.410010 0.960027 S\n0.274344 0.589990 0.039973 S\n0.984862 0.015138 0.750000 I\n0.015138 0.984862 0.250000 I\n",
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{
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{
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{
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{
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"structure_string": "Cs4 Tc4 O16\n1.0\n5.915150 0.000000 0.000000\n0.000000 6.087467 0.000000\n0.000000 0.000000 14.784082\nCs Tc O\n4 4 16\ndirect\n0.473445 0.750000 0.626446 Cs\n0.973445 0.750000 0.873554 Cs\n0.526555 0.250000 0.373554 Cs\n0.026555 0.250000 0.126446 Cs\n0.536439 0.750000 0.121511 Tc\n0.036439 0.750000 0.378489 Tc\n0.463561 0.250000 0.878489 Tc\n0.963561 0.250000 0.621511 Tc\n0.493249 0.984344 0.186986 O\n0.993249 0.515656 0.313014 O\n0.506751 0.484344 0.813014 O\n0.006751 0.015656 0.686986 O\n0.506751 0.015656 0.813014 O\n0.006751 0.484344 0.686986 O\n0.493249 0.515656 0.186986 O\n0.993249 0.984344 0.313014 O\n0.186676 0.250000 0.919647 O\n0.686676 0.250000 0.580353 O\n0.813324 0.750000 0.080353 O\n0.313324 0.750000 0.419647 O\n0.654173 0.250000 0.968088 O\n0.154173 0.250000 0.531912 O\n0.345827 0.750000 0.031912 O\n0.845827 0.750000 0.468088 O\n",
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{
"id": "mp-775486",
"created_at": "2022-09-04T14:46:52.205252Z",
"structure_string": "Li12 Sb8 P12 O48\n1.0\n9.204215 0.000000 0.000000\n0.000000 9.168161 0.000000\n0.000000 9.149704 13.027527\nLi Sb P O\n12 8 12 48\ndirect\n0.105393 0.215273 0.700945 Li\n0.722647 0.174833 0.743548 Li\n0.768259 0.610061 0.184102 Li\n0.268259 0.389939 0.315898 Li\n0.222647 0.825167 0.756452 Li\n0.605393 0.784727 0.799055 Li\n0.394607 0.215273 0.200945 Li\n0.777353 0.174833 0.243548 Li\n0.731741 0.610061 0.684102 Li\n0.231741 0.389939 0.815898 Li\n0.277353 0.825167 0.256452 Li\n0.894607 0.784727 0.299055 Li\n0.453670 0.662342 0.098621 Sb\n0.040575 0.844447 0.905196 Sb\n0.540575 0.155553 0.594804 Sb\n0.953670 0.337658 0.401379 Sb\n0.046330 0.662342 0.598621 Sb\n0.459425 0.844447 0.405196 Sb\n0.959425 0.155553 0.094804 Sb\n0.546330 0.337658 0.901379 Sb\n0.399424 0.063383 0.836541 P\n0.087929 0.740034 0.165229 P\n0.587929 0.259966 0.334771 P\n0.899424 0.936617 0.663459 P\n0.100576 0.063383 0.336541 P\n0.412071 0.740034 0.665229 P\n0.912071 0.259966 0.834771 P\n0.600576 0.936617 0.163459 P\n0.239575 0.455055 0.491263 P\n0.739575 0.544945 0.008737 P\n0.260425 0.455055 0.991263 P\n0.760425 0.544945 0.508737 P\n0.868566 0.560612 0.430021 O\n0.713545 0.351246 0.590598 O\n0.903041 0.095132 0.827942 O\n0.598389 0.760603 0.167551 O\n0.374012 0.337632 0.551309 O\n0.253594 0.055629 0.791892 O\n0.170315 0.378133 0.433672 O\n0.413913 0.902286 0.950715 O\n0.059457 0.800258 0.054493 O\n0.235077 0.643826 0.208495 O\n0.958129 0.623797 0.235130 O\n0.530019 0.062045 0.774662 O\n0.030019 0.937955 0.725338 O\n0.458129 0.376203 0.264870 O\n0.735077 0.356174 0.291505 O\n0.559457 0.199742 0.445507 O\n0.913913 0.097714 0.549285 O\n0.670315 0.621867 0.066328 O\n0.753594 0.944371 0.708108 O\n0.874012 0.662368 0.948691 O\n0.098389 0.239397 0.332449 O\n0.403041 0.904868 0.672058 O\n0.213545 0.648754 0.909402 O\n0.368566 0.439388 0.069979 O\n0.631434 0.560612 0.930021 O\n0.786455 0.351246 0.090598 O\n0.596959 0.095132 0.327942 O\n0.901611 0.760603 0.667551 O\n0.125988 0.337632 0.051309 O\n0.246406 0.055629 0.291892 O\n0.329685 0.378133 0.933672 O\n0.086087 0.902286 0.450715 O\n0.440543 0.800258 0.554493 O\n0.264923 0.643826 0.708495 O\n0.541871 0.623797 0.735130 O\n0.969981 0.062045 0.274662 O\n0.469981 0.937955 0.225338 O\n0.041871 0.376203 0.764870 O\n0.764923 0.356174 0.791505 O\n0.940543 0.199742 0.945507 O\n0.586087 0.097714 0.049285 O\n0.829685 0.621867 0.566328 O\n0.746406 0.944371 0.208108 O\n0.625988 0.662368 0.448691 O\n0.401611 0.239397 0.832449 O\n0.096959 0.904868 0.172058 O\n0.286455 0.648754 0.409402 O\n0.131434 0.439388 0.569979 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Li",
"Sb",
"P",
"O"
],
"chemical_system": "Li-O-P-Sb",
"density": 3.3185914456698398,
"density_atomic": 0.0727711132985258,
"volume": 1099.3373108340318,
"volume_molar": 8.275455035703017,
"formula_full": "Li12 Sb8 P12 O48",
"formula_reduced": "Li3Sb2(PO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -555.39720752,
"energy_per_atom": -6.942465094000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -522.42120752,
"band_gap": 3.3178,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:40.380000Z",
"spacegroup": 14
},
{
"id": "mp-1223213",
"created_at": "2022-09-04T14:46:52.209899Z",
"structure_string": "La3 Cd1 Fe4 O12\n1.0\n7.917021 0.000000 0.000000\n0.000000 5.555835 0.000000\n0.000000 0.047832 5.560641\nLa Cd Fe O\n3 1 4 12\ndirect\n0.000000 0.009198 0.970858 La\n0.500000 0.507396 0.528929 La\n0.500000 0.992986 0.031272 La\n0.000000 0.491889 0.472835 Cd\n0.244642 0.502630 0.003035 Fe\n0.754678 0.997585 0.498813 Fe\n0.755358 0.502630 0.003035 Fe\n0.245322 0.997585 0.498813 Fe\n0.000000 0.579732 0.039564 O\n0.000000 0.901753 0.513990 O\n0.500000 0.424527 0.978922 O\n0.500000 0.079596 0.496625 O\n0.216546 0.210568 0.210297 O\n0.799989 0.285580 0.712970 O\n0.709010 0.784091 0.783053 O\n0.303210 0.726006 0.275334 O\n0.290990 0.784091 0.783053 O\n0.696790 0.726006 0.275334 O\n0.783454 0.210568 0.210297 O\n0.200011 0.285580 0.712970 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"La",
"Cd",
"Fe",
"O"
],
"chemical_system": "Cd-Fe-La-O",
"density": 6.412319634510753,
"density_atomic": 0.08177000077211277,
"volume": 244.5884775730722,
"volume_molar": 7.36473120109572,
"formula_full": "La3 Cd1 Fe4 O12",
"formula_reduced": "La3Cd(FeO3)4",
"formula_anonymous": "AB3C4D12",
"energy": -158.24807068,
"energy_per_atom": -7.912403534000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.98007068,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.9958436,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:45.193000Z",
"spacegroup": 6
}
]
}