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{
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{
"id": "mp-777943",
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"structure_string": "Li8 Mn3 Fe5 B8 O24\n1.0\n5.245091 0.000000 0.000000\n0.114406 6.037074 0.000000\n0.201020 2.352095 15.970224\nLi Mn Fe B O\n8 3 5 8 24\ndirect\n0.847503 0.063667 0.389669 Li\n0.152288 0.435087 0.109085 Li\n0.650752 0.186681 0.860574 Li\n0.349408 0.312787 0.640347 Li\n0.651730 0.685032 0.358889 Li\n0.347643 0.814753 0.140868 Li\n0.848313 0.565070 0.890501 Li\n0.151527 0.935470 0.610134 Li\n0.167665 0.524847 0.290762 Mn\n0.668453 0.770226 0.540751 Mn\n0.331917 0.727461 0.958873 Mn\n0.662989 0.274314 0.041847 Fe\n0.162454 0.029023 0.788095 Fe\n0.339345 0.223529 0.459165 Fe\n0.828109 0.472649 0.712490 Fe\n0.835673 0.974812 0.207900 Fe\n0.328356 0.036847 0.297763 B\n0.832318 0.286121 0.547521 B\n0.669650 0.463277 0.201779 B\n0.171383 0.214293 0.952008 B\n0.830844 0.786679 0.047973 B\n0.326386 0.537565 0.795579 B\n0.171002 0.713319 0.453022 B\n0.670877 0.962480 0.704019 B\n0.587415 0.012976 0.308225 O\n0.182670 0.168323 0.346558 O\n0.708320 0.175055 0.489825 O\n0.297773 0.327476 0.008779 O\n0.791488 0.078635 0.761057 O\n0.819012 0.329351 0.154708 O\n0.316097 0.083217 0.903357 O\n0.091337 0.261921 0.558923 O\n0.410265 0.485841 0.188760 O\n0.912010 0.238683 0.941893 O\n0.686381 0.415860 0.596485 O\n0.207642 0.419453 0.739517 O\n0.786948 0.579898 0.258433 O\n0.321157 0.578932 0.406984 O\n0.090010 0.764128 0.061105 O\n0.588225 0.514681 0.808009 O\n0.911700 0.736268 0.438744 O\n0.681501 0.919954 0.095415 O\n0.181432 0.671213 0.842688 O\n0.202401 0.924109 0.241064 O\n0.713552 0.671769 0.990800 O\n0.286987 0.830613 0.509878 O\n0.817643 0.829560 0.656993 O\n0.411454 0.986099 0.692189 O\n",
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},
{
"id": "mp-1040806",
"created_at": "2022-09-04T14:48:03.384117Z",
"structure_string": "Ca4 La4 Ta4 Cr4 O24\n1.0\n-0.000015 5.654866 -0.000042\n-5.450165 -0.000048 8.490700\n5.537010 -0.000078 8.567765\nCa La Ta Cr O\n4 4 4 4 24\ndirect\n0.450269 0.133496 0.611325 Ca\n0.450279 0.633492 0.111322 Ca\n0.049714 0.633497 0.611317 Ca\n0.049733 0.133497 0.111341 Ca\n0.954110 0.368215 0.387216 La\n0.954090 0.868215 0.887217 La\n0.545890 0.868218 0.387205 La\n0.545910 0.368207 0.887222 La\n0.003263 0.750786 0.250978 Ta\n0.003264 0.250778 0.750987 Ta\n0.496749 0.250786 0.250980 Ta\n0.496748 0.750787 0.750985 Ta\n0.998443 0.499238 0.001321 Cr\n0.501544 0.999217 0.001336 Cr\n0.998407 0.999245 0.501322 Cr\n0.501594 0.499233 0.501318 Cr\n0.452669 0.085603 0.192510 O\n0.452663 0.585601 0.692508 O\n0.047339 0.085602 0.692508 O\n0.047335 0.585600 0.192510 O\n0.208512 0.368175 0.582484 O\n0.208511 0.868173 0.082484 O\n0.291462 0.868162 0.582522 O\n0.291465 0.368155 0.082526 O\n0.215773 0.180661 0.384910 O\n0.215776 0.680660 0.884916 O\n0.284230 0.680660 0.384913 O\n0.284231 0.180660 0.884913 O\n0.718710 0.316571 0.617007 O\n0.718713 0.816574 0.117006 O\n0.781296 0.816575 0.617005 O\n0.781290 0.316579 0.117005 O\n0.702342 0.129968 0.418597 O\n0.702351 0.629969 0.918596 O\n0.797662 0.629967 0.418599 O\n0.797657 0.129965 0.918597 O\n0.957467 0.917300 0.303625 O\n0.957466 0.417306 0.803624 O\n0.542533 0.917301 0.803623 O\n0.542538 0.417301 0.303624 O\n",
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{
"id": "mp-1202346",
"created_at": "2022-09-04T14:46:32.606944Z",
"structure_string": "Mg2 H32 I4 O32\n1.0\n5.586958 0.000000 0.000000\n0.000000 10.811921 0.000000\n0.000000 4.801926 11.157099\nMg H I O\n2 32 4 32\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.599804 0.640908 0.388996 H\n0.099804 0.359092 0.111004 H\n0.400196 0.359092 0.611004 H\n0.900196 0.640908 0.888996 H\n0.356183 0.481814 0.331234 H\n0.856183 0.518186 0.168766 H\n0.643817 0.518186 0.668766 H\n0.143817 0.481814 0.831234 H\n0.173395 0.753409 0.111716 H\n0.673395 0.246591 0.388284 H\n0.826605 0.246591 0.888284 H\n0.326605 0.753409 0.611716 H\n0.266779 0.810081 0.976309 H\n0.766779 0.189919 0.523691 H\n0.733221 0.189919 0.023691 H\n0.233221 0.810081 0.476309 H\n0.773146 0.789259 0.157545 H\n0.273146 0.210741 0.342455 H\n0.226854 0.210741 0.842455 H\n0.726854 0.789259 0.657545 H\n0.554759 0.874098 0.082357 H\n0.054759 0.125902 0.417643 H\n0.445241 0.125902 0.917643 H\n0.945241 0.874098 0.582357 H\n0.170171 0.109356 0.157504 H\n0.670171 0.890644 0.342496 H\n0.829829 0.890644 0.842496 H\n0.329829 0.109356 0.657504 H\n0.148803 0.949070 0.229142 H\n0.648803 0.050930 0.270858 H\n0.851197 0.050930 0.770858 H\n0.351197 0.949070 0.729142 H\n0.038483 0.623520 0.377327 I\n0.538483 0.376480 0.122673 I\n0.961517 0.376480 0.622673 I\n0.461517 0.623520 0.877327 I\n0.959106 0.643659 0.224373 O\n0.459106 0.356341 0.275627 O\n0.040894 0.356341 0.775627 O\n0.540894 0.643659 0.724373 O\n0.733142 0.696456 0.400713 O\n0.233142 0.303544 0.099287 O\n0.266858 0.303544 0.599287 O\n0.766858 0.696456 0.900713 O\n0.180998 0.782524 0.354976 O\n0.680998 0.217476 0.145024 O\n0.819002 0.217476 0.645024 O\n0.319002 0.782524 0.854976 O\n0.355024 0.550971 0.366852 O\n0.855024 0.449029 0.133148 O\n0.644976 0.449029 0.633148 O\n0.144976 0.550971 0.866852 O\n0.096749 0.561743 0.555973 O\n0.596749 0.438257 0.944027 O\n0.903251 0.438257 0.444027 O\n0.403251 0.561743 0.055973 O\n0.235799 0.835508 0.046313 O\n0.735799 0.164492 0.453687 O\n0.764201 0.164492 0.953687 O\n0.264201 0.835508 0.546313 O\n0.721035 0.881787 0.106446 O\n0.221035 0.118213 0.393554 O\n0.278965 0.118213 0.893554 O\n0.778965 0.881787 0.606446 O\n0.125745 0.024545 0.151195 O\n0.625745 0.975455 0.348805 O\n0.874255 0.975455 0.848805 O\n0.374255 0.024545 0.651195 O\n",
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],
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"volume": 673.9529164772341,
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"formula_full": "Mg2 H32 I4 O32",
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"spacegroup": 14
},
{
"id": "mp-1029652",
"created_at": "2022-09-04T14:44:25.394390Z",
"structure_string": "Y6 Si12 N22\n1.0\n9.970619 0.000000 0.000000\n0.000000 9.970619 0.000000\n0.000000 0.000000 4.891192\nY Si N\n6 12 22\ndirect\n0.317077 0.817077 0.985054 Y\n0.682923 0.182923 0.985054 Y\n0.182923 0.317077 0.985054 Y\n0.817077 0.682923 0.985054 Y\n0.500000 0.500000 0.974294 Y\n0.000000 0.000000 0.974294 Y\n0.419582 0.292199 0.532591 Si\n0.580418 0.707801 0.532591 Si\n0.080418 0.792199 0.532591 Si\n0.919582 0.207801 0.532591 Si\n0.292199 0.580418 0.532591 Si\n0.707801 0.419582 0.532591 Si\n0.792199 0.919582 0.532591 Si\n0.207801 0.080418 0.532591 Si\n0.880809 0.380809 0.045229 Si\n0.119191 0.619191 0.045229 Si\n0.619191 0.880809 0.045229 Si\n0.380809 0.119191 0.045229 Si\n0.318672 0.421331 0.654820 N\n0.681328 0.578669 0.654820 N\n0.181328 0.921331 0.654820 N\n0.818672 0.078669 0.654820 N\n0.421331 0.681328 0.654820 N\n0.578669 0.318672 0.654820 N\n0.921331 0.818672 0.654820 N\n0.078669 0.181328 0.654820 N\n0.420365 0.276794 0.178631 N\n0.579635 0.723206 0.178631 N\n0.079635 0.776794 0.178631 N\n0.920365 0.223206 0.178631 N\n0.276794 0.579635 0.178631 N\n0.723206 0.420365 0.178631 N\n0.776794 0.920365 0.178631 N\n0.223206 0.079635 0.178631 N\n0.846611 0.346611 0.697831 N\n0.153389 0.653389 0.697831 N\n0.653389 0.846611 0.697831 N\n0.346611 0.153389 0.697831 N\n0.500000 0.000000 0.073850 N\n0.000000 0.500000 0.073850 N\n",
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},
{
"id": "mp-570046",
"created_at": "2022-09-04T14:47:55.768259Z",
"structure_string": "Sr18 Mo6 N24\n1.0\n5.185807 8.989038 0.000000\n-5.185807 8.989038 0.000000\n0.000000 1.377045 9.876916\nSr Mo N\n18 6 24\ndirect\n0.720495 0.649295 0.701663 Sr\n0.683042 0.361036 0.912961 Sr\n0.388500 0.920062 0.900720 Sr\n0.279505 0.350705 0.298337 Sr\n0.350705 0.279505 0.798337 Sr\n0.638964 0.316958 0.587039 Sr\n0.649295 0.720495 0.201663 Sr\n0.611500 0.079938 0.099280 Sr\n0.949939 0.694959 0.954466 Sr\n0.985463 0.014537 0.250000 Sr\n0.316958 0.638964 0.087039 Sr\n0.014537 0.985463 0.750000 Sr\n0.694959 0.949939 0.454466 Sr\n0.361036 0.683042 0.412961 Sr\n0.050061 0.305041 0.045534 Sr\n0.920062 0.388500 0.400720 Sr\n0.079938 0.611500 0.599280 Sr\n0.305041 0.050061 0.545534 Sr\n0.027359 0.323769 0.712154 Mo\n0.323769 0.027359 0.212154 Mo\n0.665715 0.334285 0.250000 Mo\n0.334285 0.665715 0.750000 Mo\n0.972641 0.676231 0.287846 Mo\n0.676231 0.972641 0.787846 Mo\n0.156662 0.648614 0.336695 N\n0.014410 0.516912 0.183461 N\n0.170607 0.727565 0.877712 N\n0.854917 0.665677 0.443356 N\n0.829393 0.272435 0.122288 N\n0.985590 0.483088 0.816539 N\n0.858626 0.862950 0.690991 N\n0.368460 0.501252 0.656033 N\n0.516912 0.014410 0.683461 N\n0.501252 0.368460 0.156033 N\n0.351386 0.843338 0.163305 N\n0.272435 0.829393 0.622288 N\n0.498748 0.631540 0.843967 N\n0.145083 0.334323 0.556644 N\n0.648614 0.156662 0.836695 N\n0.141374 0.137050 0.309009 N\n0.665677 0.854917 0.943356 N\n0.631540 0.498748 0.343967 N\n0.862950 0.858626 0.190991 N\n0.483088 0.985590 0.316539 N\n0.137050 0.141374 0.809009 N\n0.334323 0.145083 0.056644 N\n0.843338 0.351386 0.663305 N\n0.727565 0.170607 0.377712 N\n",
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"formula_full": "Sr18 Mo6 N24",
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{
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"structure_string": "Li12 Co4 P4 C4 O28\n1.0\n6.392097 0.000000 0.000000\n0.000000 9.448920 0.000000\n0.000000 4.175714 8.791163\nLi Co P C O\n12 4 4 4 28\ndirect\n0.241351 0.107690 0.557341 Li\n0.258649 0.107690 0.057341 Li\n0.500665 0.281662 0.736335 Li\n0.999335 0.281662 0.236335 Li\n0.747145 0.355007 0.934533 Li\n0.752855 0.355007 0.434533 Li\n0.247145 0.644993 0.565467 Li\n0.252855 0.644993 0.065467 Li\n0.000665 0.718338 0.763665 Li\n0.499335 0.718338 0.263665 Li\n0.741351 0.892310 0.942659 Li\n0.758649 0.892310 0.442659 Li\n0.007733 0.265307 0.741180 Co\n0.492267 0.265307 0.241180 Co\n0.507733 0.734693 0.758820 Co\n0.992267 0.734693 0.258820 Co\n0.258433 0.408358 0.934031 P\n0.241567 0.408358 0.434031 P\n0.758433 0.591642 0.565969 P\n0.741567 0.591642 0.065969 P\n0.740336 0.043095 0.628648 C\n0.759664 0.043095 0.128648 C\n0.240336 0.956905 0.871352 C\n0.259664 0.956905 0.371352 C\n0.765049 0.066420 0.989409 O\n0.734951 0.066420 0.489409 O\n0.231608 0.102380 0.761809 O\n0.753858 0.157523 0.668183 O\n0.268392 0.102380 0.261809 O\n0.746142 0.157523 0.168183 O\n0.058528 0.316375 0.927035 O\n0.442413 0.305853 0.927444 O\n0.057587 0.305853 0.427444 O\n0.441472 0.316375 0.427035 O\n0.759226 0.423089 0.695136 O\n0.237451 0.418215 0.590781 O\n0.740774 0.423089 0.195136 O\n0.262549 0.418215 0.090781 O\n0.737451 0.581785 0.909219 O\n0.259226 0.576911 0.804864 O\n0.762549 0.581785 0.409219 O\n0.240774 0.576911 0.304864 O\n0.942413 0.694147 0.572556 O\n0.558528 0.683625 0.572965 O\n0.941472 0.683625 0.072965 O\n0.557587 0.694147 0.072556 O\n0.253858 0.842477 0.831817 O\n0.731608 0.897620 0.738191 O\n0.246142 0.842477 0.331817 O\n0.768392 0.897620 0.238191 O\n0.265049 0.933580 0.510591 O\n0.234951 0.933580 0.010591 O\n",
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"formula_full": "Li12 Co4 P4 C4 O28",
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},
{
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"band_gap": 2.7184,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003093,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.953000Z",
"spacegroup": 1
},
{
"id": "mp-504692",
"created_at": "2022-09-04T14:40:11.163203Z",
"structure_string": "Ni8 Te16 O40\n1.0\n8.515738 0.000000 0.000000\n0.000000 9.019268 0.000000\n0.000000 0.000000 12.302521\nNi Te O\n8 16 40\ndirect\n0.984830 0.517037 0.123347 Ni\n0.484830 0.982963 0.876653 Ni\n0.515170 0.017037 0.376653 Ni\n0.015170 0.482963 0.623347 Ni\n0.015170 0.482963 0.876653 Ni\n0.515170 0.017037 0.123347 Ni\n0.484830 0.982963 0.623347 Ni\n0.984830 0.517037 0.376653 Ni\n0.159807 0.849292 0.486345 Te\n0.659807 0.650708 0.513655 Te\n0.340193 0.349292 0.013655 Te\n0.840193 0.150708 0.986345 Te\n0.840193 0.150708 0.513655 Te\n0.340193 0.349292 0.486345 Te\n0.659807 0.650708 0.986345 Te\n0.159807 0.849292 0.013655 Te\n0.197809 0.105092 0.250000 Te\n0.697809 0.394908 0.750000 Te\n0.302191 0.605092 0.250000 Te\n0.802191 0.894908 0.750000 Te\n0.681283 0.333547 0.250000 Te\n0.181283 0.166453 0.750000 Te\n0.818717 0.833547 0.250000 Te\n0.318717 0.666453 0.750000 Te\n0.655492 0.120873 0.250000 O\n0.155492 0.379127 0.750000 O\n0.844508 0.620873 0.250000 O\n0.344508 0.879127 0.750000 O\n0.133132 0.464700 0.250000 O\n0.633132 0.035300 0.750000 O\n0.366868 0.964700 0.250000 O\n0.866868 0.535300 0.750000 O\n0.409303 0.492013 0.126851 O\n0.909303 0.007987 0.873149 O\n0.090697 0.992013 0.373149 O\n0.590697 0.507987 0.626851 O\n0.590697 0.507987 0.873149 O\n0.090697 0.992013 0.126851 O\n0.909303 0.007987 0.626851 O\n0.409303 0.492013 0.373149 O\n0.147550 0.690394 0.116126 O\n0.647550 0.809606 0.883874 O\n0.352450 0.190394 0.383874 O\n0.852450 0.309606 0.616126 O\n0.852450 0.309606 0.883874 O\n0.352450 0.190394 0.116126 O\n0.647550 0.809606 0.616126 O\n0.147550 0.690394 0.383874 O\n0.119688 0.384974 0.486974 O\n0.619688 0.115026 0.513026 O\n0.380312 0.884974 0.013026 O\n0.880312 0.615026 0.986974 O\n0.880312 0.615026 0.513026 O\n0.380312 0.884974 0.486974 O\n0.619688 0.115026 0.986974 O\n0.119688 0.384974 0.013026 O\n0.823545 0.343867 0.130149 O\n0.323545 0.156133 0.869851 O\n0.676455 0.843867 0.369851 O\n0.176455 0.656133 0.630149 O\n0.176455 0.656133 0.869851 O\n0.676455 0.843867 0.130149 O\n0.323545 0.156133 0.630149 O\n0.823545 0.343867 0.369851 O\n",
"nsites": 64,
"nelements": 3,
"elements": [
"Ni",
"Te",
"O"
],
"chemical_system": "Ni-O-Te",
"density": 5.537666312634284,
"density_atomic": 0.06773174675619084,
"volume": 944.9040230776309,
"volume_molar": 8.891164111974659,
"formula_full": "Ni8 Te16 O40",
"formula_reduced": "NiTe2O5",
"formula_anonymous": "AB2C5",
"energy": -387.4731938,
"energy_per_atom": -6.054268653125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -339.6651938,
"band_gap": 2.506,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 15.9999676,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:46.287000Z",
"spacegroup": 62
}
]
}