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{
"id": "mp-1187812",
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{
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{
"id": "mp-777417",
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"structure_string": "Li4 Ti5 Mn3 O16\n1.0\n2.947096 5.298045 0.000000\n-2.947096 5.298045 0.000000\n0.000000 0.336787 9.652537\nLi Ti Mn O\n4 5 3 16\ndirect\n0.655380 0.655380 0.100373 Li\n0.998140 0.998140 0.008571 Li\n0.007294 0.007294 0.506307 Li\n0.335162 0.335162 0.599451 Li\n0.173624 0.173624 0.267101 Ti\n0.349849 0.843397 0.778132 Ti\n0.664728 0.664728 0.500125 Ti\n0.843397 0.349849 0.778132 Ti\n0.339804 0.339804 0.002495 Ti\n0.833789 0.833789 0.792517 Mn\n0.166513 0.659426 0.290698 Mn\n0.659426 0.166513 0.290698 Mn\n0.349919 0.839092 0.408838 O\n0.522777 0.522777 0.662823 O\n0.651016 0.651016 0.895028 O\n0.010083 0.010083 0.695510 O\n0.999226 0.999226 0.199606 O\n0.839092 0.349919 0.408838 O\n0.501542 0.963815 0.656261 O\n0.963815 0.501542 0.656261 O\n0.166766 0.166766 0.898131 O\n0.838861 0.838861 0.411098 O\n0.025323 0.463889 0.154391 O\n0.463889 0.025323 0.154391 O\n0.328168 0.328168 0.388777 O\n0.182490 0.659857 0.913575 O\n0.469749 0.469749 0.160455 O\n0.659857 0.182490 0.913575 O\n",
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"elements": [
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"formula_full": "Li4 Ti5 Mn3 O16",
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"spacegroup": 8
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{
"id": "mp-83",
"created_at": "2022-09-04T14:40:10.623824Z",
"structure_string": "S56\n1.0\n6.677540 0.000000 0.000000\n0.000000 16.643974 0.000000\n0.000000 15.732278 16.677552\nS\n56\ndirect\n0.084379 0.697093 0.786514 S\n0.584379 0.302907 0.713486 S\n0.915621 0.302907 0.213486 S\n0.415621 0.697093 0.286514 S\n0.813808 0.955757 0.426855 S\n0.313808 0.044243 0.073145 S\n0.186192 0.044243 0.573145 S\n0.686192 0.955757 0.926855 S\n0.125190 0.761166 0.417384 S\n0.625190 0.238834 0.082616 S\n0.874810 0.238834 0.582616 S\n0.374810 0.761166 0.917384 S\n0.131415 0.941607 0.441832 S\n0.631415 0.058393 0.058168 S\n0.868585 0.058393 0.558168 S\n0.368585 0.941607 0.941832 S\n0.245171 0.900304 0.319460 S\n0.745171 0.099696 0.180540 S\n0.754829 0.099696 0.680540 S\n0.254829 0.900304 0.819460 S\n0.251179 0.017982 0.336013 S\n0.751179 0.982018 0.163987 S\n0.748821 0.982018 0.663987 S\n0.248821 0.017982 0.836013 S\n0.173347 0.540658 0.886172 S\n0.673347 0.459342 0.613828 S\n0.826653 0.459342 0.113828 S\n0.326653 0.540658 0.386172 S\n0.149051 0.719331 0.688801 S\n0.649051 0.280669 0.811199 S\n0.850949 0.280669 0.311199 S\n0.350949 0.719331 0.188801 S\n0.491686 0.556532 0.882678 S\n0.991686 0.443468 0.617322 S\n0.508314 0.443468 0.117322 S\n0.008314 0.556532 0.382678 S\n0.466647 0.741770 0.678293 S\n0.966647 0.258230 0.821707 S\n0.533353 0.258230 0.321707 S\n0.033353 0.741770 0.178293 S\n0.603633 0.483599 0.849053 S\n0.103633 0.516401 0.650947 S\n0.396367 0.516401 0.150947 S\n0.896367 0.483599 0.349053 S\n0.587816 0.604932 0.715289 S\n0.087816 0.395068 0.784711 S\n0.412184 0.395068 0.284711 S\n0.912184 0.604932 0.215289 S\n0.731051 0.799504 0.480625 S\n0.231051 0.200496 0.019375 S\n0.268949 0.200496 0.519375 S\n0.768949 0.799504 0.980625 S\n0.807253 0.780653 0.403988 S\n0.307253 0.219347 0.096012 S\n0.192747 0.219347 0.596012 S\n0.692747 0.780653 0.903988 S\n",
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"elements": [
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"density": 1.608653611672593,
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"volume": 1853.556507077604,
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"formula_full": "S56",
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"spacegroup": 14
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{
"id": "mp-21891",
"created_at": "2022-09-04T14:40:10.629369Z",
"structure_string": "Pr1 Si2 Mo2 C1\n1.0\n4.238024 0.000000 0.000000\n0.000000 4.238024 0.000000\n0.000000 0.000000 5.453468\nPr Si Mo C\n1 2 2 1\ndirect\n0.000000 0.000000 0.500000 Pr\n0.500000 0.500000 0.722376 Si\n0.500000 0.500000 0.277624 Si\n0.500000 0.000000 0.000000 Mo\n0.000000 0.500000 0.000000 Mo\n0.000000 0.000000 0.000000 C\n",
"nsites": 6,
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"elements": [
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"Mo",
"C"
],
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"density": 6.797679450781217,
"density_atomic": 0.06125642646967026,
"volume": 97.94890668280765,
"volume_molar": 9.831035055532872,
"formula_full": "Pr1 Si2 Mo2 C1",
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"formula_anonymous": "ABC2D2",
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{
"id": "mp-1177128",
"created_at": "2022-09-04T14:40:10.637785Z",
"structure_string": "Li10 Mn8 P16 O56\n1.0\n9.783886 0.000000 0.000000\n0.076717 9.801875 0.000000\n0.057471 2.596389 10.968069\nLi Mn P O\n10 8 16 56\ndirect\n0.427936 0.841247 0.532437 Li\n0.112575 0.913280 0.023066 Li\n0.920523 0.663223 0.460332 Li\n0.041310 0.379247 0.505503 Li\n0.410593 0.416274 0.026131 Li\n0.588655 0.143507 0.957211 Li\n0.099478 0.359321 0.045579 Li\n0.895747 0.087287 0.966343 Li\n0.591892 0.164110 0.457975 Li\n0.278246 0.115662 0.547624 Li\n0.927970 0.800836 0.676028 Mn\n0.229541 0.731954 0.831172 Mn\n0.713533 0.760913 0.172039 Mn\n0.426685 0.696558 0.328755 Mn\n0.575540 0.296141 0.675179 Mn\n0.278735 0.244732 0.827891 Mn\n0.772925 0.269789 0.165634 Mn\n0.070539 0.199318 0.324538 Mn\n0.455534 0.977448 0.752288 P\n0.711937 0.875937 0.887848 P\n0.926214 0.938180 0.240000 P\n0.144888 0.874792 0.431534 P\n0.644121 0.617914 0.578423 P\n0.419919 0.570382 0.752046 P\n0.044491 0.480776 0.757256 P\n0.217286 0.619407 0.115537 P\n0.783009 0.390126 0.890552 P\n0.948773 0.527418 0.242294 P\n0.577311 0.427378 0.244400 P\n0.353044 0.376940 0.420796 P\n0.852721 0.121026 0.583496 P\n0.077958 0.063798 0.757043 P\n0.294619 0.115013 0.110069 P\n0.548190 0.017579 0.248591 P\n0.429149 0.987077 0.618437 O\n0.845325 0.965652 0.576414 O\n0.091207 0.913629 0.736851 O\n0.347116 0.901396 0.839868 O\n0.594278 0.891025 0.783798 O\n0.832071 0.814495 0.829223 O\n0.656230 0.775881 0.004363 O\n0.268748 0.977020 0.080547 O\n0.070238 0.881280 0.301392 O\n0.937649 0.936552 0.106225 O\n0.542255 0.862132 0.225133 O\n0.285207 0.810929 0.417513 O\n0.818898 0.825326 0.300601 O\n0.049235 0.784045 0.526403 O\n0.552473 0.704174 0.477172 O\n0.315776 0.684693 0.684578 O\n0.785519 0.676361 0.585984 O\n0.036849 0.635798 0.776910 O\n0.568330 0.627041 0.705817 O\n0.397626 0.577169 0.884739 O\n0.758917 0.524786 0.925629 O\n0.166400 0.726107 0.997225 O\n0.331810 0.681790 0.177103 O\n0.091405 0.608121 0.209218 O\n0.590098 0.574206 0.268091 O\n0.842473 0.616862 0.158779 O\n0.077544 0.473995 0.629207 O\n0.346298 0.531151 0.427715 O\n0.652182 0.461355 0.575592 O\n0.934971 0.513515 0.377558 O\n0.137499 0.399105 0.859703 O\n0.409039 0.422598 0.727932 O\n0.895820 0.408162 0.783022 O\n0.663432 0.317316 0.840325 O\n0.847393 0.274065 0.001443 O\n0.242147 0.476670 0.091241 O\n0.586189 0.410955 0.113773 O\n0.428915 0.369773 0.294051 O\n0.957322 0.383061 0.203439 O\n0.210545 0.317084 0.414309 O\n0.685460 0.318652 0.312675 O\n0.439330 0.281519 0.520571 O\n0.935053 0.212394 0.481639 O\n0.186076 0.163384 0.685916 O\n0.706531 0.174317 0.597686 O\n0.475612 0.129533 0.778283 O\n0.076951 0.075391 0.889392 O\n0.928459 0.123730 0.709745 O\n0.732028 0.021282 0.910021 O\n0.370964 0.219804 0.003850 O\n0.172426 0.189075 0.155250 O\n0.398858 0.085613 0.226098 O\n0.641827 0.103171 0.147697 O\n0.901635 0.084721 0.265095 O\n0.159528 0.025056 0.446627 O\n0.579024 0.016520 0.378521 O\n",
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"volume": 1051.8425068954937,
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"formula_full": "Li10 Mn8 P16 O56",
"formula_reduced": "Li5Mn4(P2O7)4",
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{
"id": "mp-1168",
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"structure_string": "Hf2 Te10\n1.0\n2.015313 -7.927145 0.000000\n2.015313 7.927145 0.000000\n0.000000 0.000000 13.839638\nHf Te\n2 10\ndirect\n0.312220 0.687780 0.250000 Hf\n0.687780 0.312220 0.750000 Hf\n0.786233 0.213767 0.933632 Te\n0.213767 0.786233 0.066368 Te\n0.327585 0.672415 0.750000 Te\n0.672415 0.327585 0.250000 Te\n0.082929 0.917071 0.850452 Te\n0.917071 0.082929 0.149548 Te\n0.917071 0.082929 0.350452 Te\n0.082929 0.917071 0.649548 Te\n0.786233 0.213767 0.566368 Te\n0.213767 0.786233 0.433632 Te\n",
"nsites": 12,
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"formula_full": "Hf2 Te10",
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{
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{
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