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{
"id": "mp-1195001",
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"structure_string": "Na10 Li2 Mo18 O60\n1.0\n0.000000 9.167426 18.961217\n3.704288 0.000000 18.961217\n3.704288 9.167426 0.000000\nNa Li Mo O\n10 2 18 60\ndirect\n0.562155 0.133880 0.335869 Na\n0.335869 0.968095 0.562155 Na\n0.281905 0.914131 0.116120 Na\n0.116120 0.687845 0.281905 Na\n0.644064 0.262614 0.249609 Na\n0.249609 0.843714 0.644064 Na\n0.406286 0.000391 0.987386 Na\n0.987386 0.605936 0.406286 Na\n0.200794 0.799206 0.200794 Na\n0.450794 0.049206 0.450794 Na\n0.794969 0.205031 0.794969 Li\n0.044969 0.455031 0.044969 Li\n0.104054 0.803445 0.607766 Mo\n0.607766 0.484735 0.104054 Mo\n0.765265 0.642234 0.446555 Mo\n0.446555 0.145946 0.765265 Mo\n0.109558 0.590294 0.978318 Mo\n0.978318 0.321830 0.109558 Mo\n0.928170 0.271682 0.659706 Mo\n0.659706 0.140442 0.928170 Mo\n0.561736 0.237514 0.651173 Mo\n0.651173 0.549577 0.561736 Mo\n0.700423 0.598827 0.012486 Mo\n0.012486 0.688264 0.700423 Mo\n0.202594 0.700676 0.865069 Mo\n0.865069 0.231662 0.202594 Mo\n0.018338 0.384931 0.549324 Mo\n0.549324 0.047406 0.018338 Mo\n0.627773 0.372227 0.627773 Mo\n0.877773 0.622227 0.877773 Mo\n0.333070 0.661925 0.743791 O\n0.743791 0.261214 0.333070 O\n0.988786 0.506209 0.588075 O\n0.588075 0.916930 0.988786 O\n0.017222 0.685812 0.207714 O\n0.207714 0.089252 0.017222 O\n0.160748 0.042286 0.564188 O\n0.564188 0.232778 0.160748 O\n0.647188 0.152111 0.424136 O\n0.424136 0.776566 0.647188 O\n0.473434 0.825864 0.097889 O\n0.097889 0.602812 0.473434 O\n0.971863 0.824065 0.734249 O\n0.734249 0.469824 0.971863 O\n0.780176 0.515751 0.425935 O\n0.425935 0.278137 0.780176 O\n0.188775 0.710514 0.382133 O\n0.382133 0.718578 0.188775 O\n0.531422 0.867867 0.539486 O\n0.539486 0.061225 0.531422 O\n0.795987 0.097569 0.805083 O\n0.805083 0.301361 0.795987 O\n0.948639 0.444917 0.152431 O\n0.152431 0.454013 0.948639 O\n0.098499 0.900199 0.617256 O\n0.617256 0.384046 0.098499 O\n0.865954 0.632744 0.349801 O\n0.349801 0.151501 0.865954 O\n0.975970 0.923629 0.938766 O\n0.938766 0.161635 0.975970 O\n0.088365 0.311234 0.326371 O\n0.326371 0.274030 0.088365 O\n0.898992 0.800544 0.024000 O\n0.024000 0.276464 0.898992 O\n0.973536 0.226000 0.449456 O\n0.449456 0.351008 0.973536 O\n0.128855 0.770466 0.089271 O\n0.089271 0.011407 0.128855 O\n0.238593 0.160729 0.479534 O\n0.479534 0.121145 0.238593 O\n0.526359 0.372201 0.677198 O\n0.677198 0.424243 0.526359 O\n0.825757 0.572802 0.877799 O\n0.877799 0.723641 0.825757 O\n0.246363 0.553540 0.846005 O\n0.846005 0.354092 0.246363 O\n0.895908 0.403995 0.696460 O\n0.696460 0.003637 0.895908 O\n0.227281 0.472659 0.644212 O\n0.644212 0.655848 0.227281 O\n0.594152 0.605788 0.777341 O\n0.777341 0.022719 0.594152 O\n0.308311 0.584508 0.570643 O\n0.570643 0.536538 0.308311 O\n0.713462 0.679357 0.665492 O\n0.665492 0.941689 0.713462 O\n0.513671 0.493940 0.865024 O\n0.865024 0.127366 0.513671 O\n0.122634 0.384976 0.756060 O\n0.756060 0.736329 0.122634 O\n",
"nsites": 90,
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"volume_molar": 8.617013132900015,
"formula_full": "Na10 Li2 Mo18 O60",
"formula_reduced": "Na5Li(Mo3O10)3",
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"energy": -695.0552771499999,
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"spacegroup": 43
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{
"id": "mp-1851458",
"created_at": "2022-09-04T14:48:25.129189Z",
"structure_string": "Ca8 Bi8 Mo8 O40\n1.0\n5.536412 0.000000 0.000000\n0.000000 10.943633 0.000000\n0.000000 0.000000 16.527445\nCa Bi Mo O\n8 8 8 40\ndirect\n0.521781 0.362276 0.441962 Ca\n0.021781 0.137724 0.441962 Ca\n0.021781 0.637724 0.058038 Ca\n0.978219 0.362276 0.941962 Ca\n0.478219 0.137724 0.941962 Ca\n0.978219 0.862276 0.558038 Ca\n0.478219 0.637724 0.558038 Ca\n0.521781 0.862276 0.058038 Ca\n0.949609 0.852690 0.225342 Bi\n0.050391 0.147310 0.774658 Bi\n0.550391 0.352690 0.774658 Bi\n0.050391 0.647310 0.725342 Bi\n0.449609 0.147310 0.274658 Bi\n0.449609 0.647310 0.225342 Bi\n0.550391 0.852690 0.725342 Bi\n0.949609 0.352690 0.274658 Bi\n0.986541 0.377932 0.591045 Mo\n0.513459 0.877932 0.408955 Mo\n0.013459 0.622068 0.408955 Mo\n0.486541 0.122068 0.591045 Mo\n0.013459 0.122068 0.091045 Mo\n0.986541 0.877932 0.908955 Mo\n0.513459 0.377932 0.091045 Mo\n0.486541 0.622068 0.908955 Mo\n0.925858 0.324106 0.699583 O\n0.277161 0.037570 0.054903 O\n0.222839 0.537570 0.945097 O\n0.244043 0.771218 0.150989 O\n0.255957 0.271218 0.849011 O\n0.925858 0.824106 0.800417 O\n0.255957 0.771218 0.650989 O\n0.574142 0.824106 0.300417 O\n0.277161 0.537570 0.445097 O\n0.074142 0.675894 0.300417 O\n0.574142 0.324106 0.199583 O\n0.724283 0.216073 0.537806 O\n0.777161 0.962430 0.445097 O\n0.755957 0.728782 0.650989 O\n0.176378 0.017793 0.876441 O\n0.777161 0.462430 0.054903 O\n0.074142 0.175894 0.199583 O\n0.744043 0.228782 0.349011 O\n0.224283 0.783927 0.962194 O\n0.222839 0.037570 0.554903 O\n0.275717 0.783927 0.462194 O\n0.823622 0.982207 0.123559 O\n0.755957 0.228782 0.849011 O\n0.676378 0.982207 0.623559 O\n0.275717 0.283927 0.037806 O\n0.224283 0.283927 0.537806 O\n0.722839 0.462430 0.554903 O\n0.722839 0.962430 0.945097 O\n0.676378 0.482207 0.876441 O\n0.775717 0.716073 0.462194 O\n0.775717 0.216073 0.037806 O\n0.724283 0.716073 0.962194 O\n0.823622 0.482207 0.376441 O\n0.744043 0.728782 0.150989 O\n0.244043 0.271218 0.349011 O\n0.176378 0.517793 0.623559 O\n0.323622 0.517793 0.123559 O\n0.425858 0.175894 0.699583 O\n0.323622 0.017793 0.376441 O\n0.425858 0.675894 0.800417 O\n",
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"formula_full": "Ca8 Bi8 Mo8 O40",
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"spacegroup": 61
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{
"id": "mp-1341389",
"created_at": "2022-09-04T14:48:25.133852Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.194500 0.000000 0.000000\n-1.939219 5.595587 0.000000\n-0.928603 -3.077082 9.778672\nLi Mn Co O\n9 2 5 16\ndirect\n0.374500 0.811150 0.120625 Li\n0.130530 0.942378 0.369815 Li\n0.870107 0.065850 0.629751 Li\n0.626775 0.195177 0.877741 Li\n0.375524 0.318423 0.122488 Li\n0.131044 0.431702 0.373617 Li\n0.868250 0.557202 0.629565 Li\n0.625667 0.677602 0.877437 Li\n0.999972 0.501141 0.998847 Li\n0.002946 0.005585 0.998648 Mn\n0.502343 0.746920 0.500846 Mn\n0.755299 0.122402 0.249869 Co\n0.498054 0.246858 0.499589 Co\n0.240386 0.382893 0.753847 Co\n0.758813 0.615690 0.241133 Co\n0.246109 0.870793 0.751952 Co\n0.694537 0.675620 0.067273 O\n0.462144 0.789351 0.318273 O\n0.229521 0.902233 0.560565 O\n0.945799 0.055050 0.819008 O\n0.720386 0.144408 0.069554 O\n0.443381 0.281073 0.324317 O\n0.200822 0.420559 0.567406 O\n0.961461 0.555702 0.807397 O\n0.066371 0.964607 0.175506 O\n0.797651 0.074681 0.434760 O\n0.535591 0.201473 0.678507 O\n0.301994 0.331974 0.928944 O\n0.028725 0.452050 0.199239 O\n0.772676 0.592291 0.440751 O\n0.552609 0.704515 0.681083 O\n0.280013 0.862645 0.931647 O\n",
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"formula_full": "Li9 Mn2 Co5 O16",
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"spacegroup": 1
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{
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"created_at": "2022-09-04T14:48:25.245175Z",
"structure_string": "La8 Mn12 Zn4 O36\n1.0\n5.438108 0.000000 0.000000\n0.000000 7.863061 0.000000\n0.000000 0.000000 16.668429\nLa Mn Zn O\n8 12 4 36\ndirect\n0.999107 0.750000 0.008760 La\n0.975441 0.750000 0.674102 La\n0.524559 0.750000 0.174102 La\n0.500893 0.750000 0.508760 La\n0.024559 0.250000 0.325898 La\n0.000893 0.250000 0.991240 La\n0.499107 0.250000 0.491240 La\n0.475441 0.250000 0.825898 La\n0.512688 0.504792 0.334214 Mn\n0.500000 0.500000 0.000000 Mn\n0.487312 0.495208 0.665786 Mn\n0.000000 0.000000 0.500000 Mn\n0.012688 0.004792 0.165786 Mn\n0.987312 0.995208 0.834214 Mn\n0.512688 0.995208 0.334214 Mn\n0.500000 0.000000 0.000000 Mn\n0.487312 0.004792 0.665786 Mn\n0.000000 0.500000 0.500000 Mn\n0.012688 0.495208 0.165786 Mn\n0.987312 0.504792 0.834214 Mn\n0.028866 0.750000 0.307261 Zn\n0.471134 0.750000 0.807261 Zn\n0.971134 0.250000 0.692739 Zn\n0.528866 0.250000 0.192739 Zn\n0.238175 0.456205 0.404341 O\n0.208380 0.470888 0.068397 O\n0.183853 0.444936 0.731782 O\n0.316147 0.055064 0.231782 O\n0.261825 0.043795 0.904341 O\n0.291620 0.029112 0.568397 O\n0.816147 0.944936 0.268218 O\n0.791620 0.970889 0.931603 O\n0.761825 0.956205 0.595659 O\n0.708380 0.529111 0.431603 O\n0.738175 0.543795 0.095659 O\n0.683853 0.555064 0.768218 O\n0.816147 0.555064 0.268218 O\n0.791620 0.529111 0.931603 O\n0.761825 0.543795 0.595659 O\n0.708380 0.970889 0.431603 O\n0.738175 0.956205 0.095659 O\n0.683853 0.944936 0.768218 O\n0.238175 0.043795 0.404341 O\n0.208380 0.029112 0.068397 O\n0.183853 0.055064 0.731782 O\n0.316147 0.444936 0.231782 O\n0.261825 0.456205 0.904341 O\n0.291620 0.470888 0.568397 O\n0.085990 0.750000 0.164150 O\n0.111642 0.750000 0.825689 O\n0.054843 0.750000 0.507630 O\n0.388358 0.750000 0.325689 O\n0.445157 0.750000 0.007630 O\n0.414010 0.750000 0.664150 O\n0.945157 0.250000 0.492370 O\n0.888358 0.250000 0.174311 O\n0.914010 0.250000 0.835850 O\n0.585990 0.250000 0.335850 O\n0.554843 0.250000 0.992370 O\n0.611642 0.250000 0.674311 O\n",
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"formula_full": "La8 Mn12 Zn4 O36",
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{
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"structure_string": "Li4 Fe3 Ni3 O12\n1.0\n5.909994 0.000000 0.000000\n-0.071294 5.956208 0.000000\n-1.450152 -1.545971 6.232406\nLi Fe Ni O\n4 3 3 12\ndirect\n0.828473 0.839255 0.340120 Li\n0.171527 0.160745 0.659880 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.166412 0.669415 0.665170 Fe\n0.500000 0.000000 0.000000 Fe\n0.833588 0.330585 0.334830 Fe\n0.664969 0.669982 0.663562 Ni\n0.000000 0.000000 0.000000 Ni\n0.335031 0.330018 0.336438 Ni\n0.240789 0.744091 0.974988 O\n0.596913 0.095078 0.311737 O\n0.734515 0.773820 0.989466 O\n0.062669 0.112152 0.329360 O\n0.395608 0.448442 0.657773 O\n0.931098 0.433693 0.654545 O\n0.403087 0.904922 0.688263 O\n0.937331 0.887848 0.670640 O\n0.265485 0.226180 0.010534 O\n0.604392 0.551558 0.342227 O\n0.759211 0.255909 0.025012 O\n0.068902 0.566307 0.345455 O\n",
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{
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"created_at": "2022-09-04T14:48:25.931643Z",
"structure_string": "Li3 Co1 Cu4 O8\n1.0\n2.829563 5.329108 0.000000\n-2.829563 5.329108 0.000000\n0.000000 2.711200 4.838123\nLi Co Cu O\n3 1 4 8\ndirect\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.500000 0.500000 0.000000 Co\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.294724 0.294724 0.237806 O\n0.242872 0.703496 0.771887 O\n0.703496 0.242872 0.771887 O\n0.794024 0.794024 0.241450 O\n0.205976 0.205976 0.758550 O\n0.296504 0.757128 0.228113 O\n0.757128 0.296504 0.228113 O\n0.705276 0.705276 0.762194 O\n",
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"formula_full": "Li3 Co1 Cu4 O8",
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{
"id": "mp-1110968",
"created_at": "2022-09-04T14:48:25.933151Z",
"structure_string": "Cs2 Na1 Mo1 F6\n1.0\n6.379270 0.000007 0.000005\n3.189642 5.524607 0.000005\n3.189642 1.841540 5.208646\nCs Na Mo F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Cs\n0.750000 0.750000 0.750000 Cs\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Mo\n0.232094 0.767907 0.232094 F\n0.767906 0.767906 0.232093 F\n0.767906 0.232093 0.767906 F\n0.767907 0.232094 0.232094 F\n0.232093 0.767906 0.767907 F\n0.232094 0.232094 0.767907 F\n",
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