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{
"id": "mp-1508",
"created_at": "2022-09-04T14:43:54.900410Z",
"structure_string": "La8 S16\n1.0\n4.158637 0.000000 0.000000\n0.000000 8.171631 0.000000\n0.000000 0.000000 16.407780\nLa S\n8 16\ndirect\n0.216846 0.129710 0.388527 La\n0.716846 0.370290 0.611473 La\n0.283154 0.629710 0.111473 La\n0.783154 0.870290 0.888527 La\n0.783154 0.870290 0.611473 La\n0.283154 0.629710 0.388527 La\n0.716846 0.370290 0.888527 La\n0.216846 0.129710 0.111473 La\n0.738101 0.374246 0.432595 S\n0.238101 0.125754 0.567405 S\n0.761899 0.874246 0.067405 S\n0.261899 0.625754 0.932595 S\n0.261899 0.625754 0.567405 S\n0.761899 0.874246 0.432595 S\n0.238101 0.125754 0.932595 S\n0.738101 0.374246 0.067405 S\n0.144229 0.392997 0.250000 S\n0.644229 0.107003 0.750000 S\n0.355771 0.892997 0.250000 S\n0.855771 0.607003 0.750000 S\n0.659921 0.099914 0.250000 S\n0.159921 0.400086 0.750000 S\n0.840079 0.599914 0.250000 S\n0.340079 0.900086 0.750000 S\n",
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{
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"structure_string": "H4 Pb12 Cl4 O12\n1.0\n5.940976 0.000000 0.000000\n0.000000 6.996723 0.000000\n0.000000 0.000000 15.581060\nH Pb Cl O\n4 12 4 12\ndirect\n0.500000 0.785298 0.228541 H\n0.500000 0.214702 0.728541 H\n0.000000 0.796107 0.942037 H\n0.000000 0.203893 0.442037 H\n0.500000 0.585222 0.801138 Pb\n0.500000 0.414778 0.301138 Pb\n0.500000 0.792872 0.592501 Pb\n0.500000 0.207128 0.092501 Pb\n0.500000 0.709144 0.039717 Pb\n0.500000 0.290856 0.539717 Pb\n0.000000 0.532779 0.161661 Pb\n0.000000 0.467221 0.661661 Pb\n0.000000 0.611112 0.438473 Pb\n0.000000 0.388888 0.938473 Pb\n0.000000 0.926735 0.773314 Pb\n0.000000 0.073265 0.273314 Pb\n0.000000 0.971307 0.060359 Cl\n0.000000 0.028693 0.560359 Cl\n0.500000 0.946780 0.363468 Cl\n0.500000 0.053220 0.863468 Cl\n0.249608 0.540993 0.542431 O\n0.750392 0.540993 0.542431 O\n0.750392 0.459007 0.042431 O\n0.249608 0.459007 0.042431 O\n0.249782 0.715373 0.712664 O\n0.750218 0.715373 0.712664 O\n0.750218 0.284627 0.212664 O\n0.249782 0.284627 0.212664 O\n0.500000 0.668663 0.193024 O\n0.500000 0.331337 0.693024 O\n0.000000 0.712825 0.891027 O\n0.000000 0.287175 0.391027 O\n",
"nsites": 32,
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"elements": [
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"O"
],
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"density": 7.241035717573238,
"density_atomic": 0.049408366958590064,
"volume": 647.6635835145029,
"volume_molar": 12.18850395328235,
"formula_full": "H4 Pb12 Cl4 O12",
"formula_reduced": "HPb3ClO3",
"formula_anonymous": "ABC3D3",
"energy": -172.23739346,
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"updated_at": "2021-11-28T01:36:23.493000Z",
"spacegroup": 26
},
{
"id": "mp-1223415",
"created_at": "2022-09-04T14:43:54.930799Z",
"structure_string": "K4 Ti8 P12 O48\n1.0\n9.922418 0.000000 0.000000\n0.000000 9.922418 0.000000\n0.000000 0.000000 9.922418\nK Ti P O\n4 8 12 48\ndirect\n0.426073 0.926073 0.573927 K\n0.926073 0.573927 0.426073 K\n0.573927 0.426073 0.926073 K\n0.073927 0.073927 0.073927 K\n0.913541 0.413541 0.086459 Ti\n0.413541 0.086459 0.913541 Ti\n0.086459 0.913541 0.413541 Ti\n0.586459 0.586459 0.586459 Ti\n0.639930 0.139930 0.360070 Ti\n0.139930 0.360070 0.639930 Ti\n0.360070 0.639930 0.139930 Ti\n0.860070 0.860070 0.860070 Ti\n0.227293 0.374448 0.954496 P\n0.045504 0.727293 0.125552 P\n0.874448 0.545504 0.772707 P\n0.727293 0.125552 0.045504 P\n0.545504 0.772707 0.874448 P\n0.374448 0.954496 0.227293 P\n0.772707 0.874448 0.545504 P\n0.954496 0.227293 0.374448 P\n0.125552 0.045504 0.727293 P\n0.272707 0.625552 0.454496 P\n0.454496 0.272707 0.625552 P\n0.625552 0.454496 0.272707 P\n0.303899 0.239766 0.976078 O\n0.023922 0.803899 0.260234 O\n0.739766 0.523922 0.696101 O\n0.803899 0.260234 0.023922 O\n0.523922 0.696101 0.739766 O\n0.239766 0.976078 0.303899 O\n0.696101 0.739766 0.523922 O\n0.976078 0.303899 0.239766 O\n0.260234 0.023922 0.803899 O\n0.196101 0.760234 0.476078 O\n0.476078 0.196101 0.760234 O\n0.760234 0.476078 0.196101 O\n0.079120 0.353754 0.998462 O\n0.001538 0.579120 0.146246 O\n0.853754 0.501538 0.920880 O\n0.579120 0.146246 0.001538 O\n0.501538 0.920880 0.853754 O\n0.353754 0.998462 0.079120 O\n0.920880 0.853754 0.501538 O\n0.998462 0.079120 0.353754 O\n0.146246 0.001538 0.579120 O\n0.420880 0.646246 0.498462 O\n0.498462 0.420880 0.646246 O\n0.646246 0.498462 0.420880 O\n0.298410 0.481816 0.040584 O\n0.959416 0.798410 0.018184 O\n0.981816 0.459416 0.701590 O\n0.798410 0.018184 0.959416 O\n0.459416 0.701590 0.981816 O\n0.481816 0.040584 0.298410 O\n0.701590 0.981816 0.459416 O\n0.040584 0.298410 0.481816 O\n0.018184 0.959416 0.798410 O\n0.201590 0.518184 0.540584 O\n0.540584 0.201590 0.518184 O\n0.518184 0.540584 0.201590 O\n0.234190 0.416242 0.805031 O\n0.194969 0.734190 0.083758 O\n0.916242 0.694969 0.765810 O\n0.734190 0.083758 0.194969 O\n0.694969 0.765810 0.916242 O\n0.416242 0.805031 0.234190 O\n0.765810 0.916242 0.694969 O\n0.805031 0.234190 0.416242 O\n0.083758 0.194969 0.734190 O\n0.265810 0.583758 0.305031 O\n0.305031 0.265810 0.583758 O\n0.583758 0.305031 0.265810 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"K",
"Ti",
"P",
"O"
],
"chemical_system": "K-O-P-Ti",
"density": 2.853931196263759,
"density_atomic": 0.07370211330551125,
"volume": 976.9055020382438,
"volume_molar": 8.170920059017737,
"formula_full": "K4 Ti8 P12 O48",
"formula_reduced": "KTi2(PO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -587.51065554,
"energy_per_atom": -8.159870215833333,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -554.53465554,
"band_gap": 2.7134,
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"updated_at": "2021-11-28T01:36:11.215000Z",
"spacegroup": 198
},
{
"id": "mp-1198536",
"created_at": "2022-09-04T14:43:54.938885Z",
"structure_string": "Tb5 P12 Ru19\n1.0\n0.000000 0.000000 -3.981965\n-6.278567 -10.874796 0.000000\n-6.278732 10.874892 0.000000\nTb P Ru\n5 12 19\ndirect\n0.500000 0.999997 0.184570 Tb\n0.500000 0.184562 0.000000 Tb\n0.500000 0.815428 0.815430 Tb\n0.000000 0.333304 0.666674 Tb\n0.000000 0.666630 0.333326 Tb\n0.000000 0.999997 0.815557 P\n0.000000 0.815569 0.000000 P\n0.000000 0.184439 0.184443 P\n0.500000 0.307320 0.477569 P\n0.500000 0.170233 0.692669 P\n0.500000 0.522432 0.829761 P\n0.500000 0.829751 0.522431 P\n0.500000 0.477563 0.307331 P\n0.500000 0.692672 0.170239 P\n0.000000 0.000004 0.372725 P\n0.000000 0.372717 0.000000 P\n0.000000 0.627279 0.627275 P\n0.000000 0.000002 0.554431 Ru\n0.000000 0.554430 0.000000 Ru\n0.000000 0.445571 0.445569 Ru\n0.500000 0.999999 0.717051 Ru\n0.500000 0.717055 0.000000 Ru\n0.500000 0.282948 0.282949 Ru\n0.000000 0.192556 0.376997 Ru\n0.000000 0.184443 0.807450 Ru\n0.000000 0.623008 0.815561 Ru\n0.000000 0.815559 0.623003 Ru\n0.000000 0.376993 0.192550 Ru\n0.000000 0.807447 0.184439 Ru\n0.500000 0.125997 0.491101 Ru\n0.500000 0.365099 0.874004 Ru\n0.500000 0.508896 0.634895 Ru\n0.500000 0.634896 0.508899 Ru\n0.500000 0.491095 0.125996 Ru\n0.500000 0.874001 0.365105 Ru\n0.000000 0.000007 0.000000 Ru\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Tb",
"P",
"Ru"
],
"chemical_system": "P-Ru-Tb",
"density": 9.425808985217508,
"density_atomic": 0.06620423801572618,
"volume": 543.7718351421634,
"volume_molar": 9.096307034860063,
"formula_full": "Tb5 P12 Ru19",
"formula_reduced": "Tb5P12Ru19",
"formula_anonymous": "A5B12C19",
"energy": -295.3730694,
"energy_per_atom": -8.204807483333333,
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"updated_at": "2021-11-28T01:36:27.625000Z",
"spacegroup": 189
},
{
"id": "mp-1098328",
"created_at": "2022-09-04T14:43:56.055598Z",
"structure_string": "Rb1 Mg6 Sb1\n1.0\n3.092798 -8.646042 0.000000\n3.092798 8.646042 0.000000\n0.000000 0.000000 4.937446\nRb Mg Sb\n1 6 1\ndirect\n0.790286 0.209714 0.500000 Rb\n0.313887 0.175723 0.500000 Mg\n0.824277 0.686113 0.500000 Mg\n0.188864 0.290581 0.000000 Mg\n0.709419 0.811136 0.000000 Mg\n0.620677 0.379323 0.000000 Mg\n0.135386 0.864614 0.000000 Mg\n0.417213 0.582787 0.500000 Sb\n",
"nsites": 8,
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"elements": [
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],
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"density": 2.220207967777761,
"density_atomic": 0.030296240225938634,
"volume": 264.0591684096387,
"volume_molar": 19.87751851414237,
"formula_full": "Rb1 Mg6 Sb1",
"formula_reduced": "RbMg6Sb",
"formula_anonymous": "ABC6",
"energy": -14.5423803,
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"updated_at": "2021-11-28T01:36:12.232000Z",
"spacegroup": 38
},
{
"id": "mp-557027",
"created_at": "2022-09-04T14:43:54.908617Z",
"structure_string": "Rb4 Be4 Si4 O14\n1.0\n5.199926 0.000000 0.000000\n0.000000 8.439101 0.000000\n0.000000 0.000000 9.013887\nRb Be Si O\n4 4 4 14\ndirect\n0.500000 0.000000 0.440972 Rb\n0.000000 0.000000 0.001739 Rb\n0.000000 0.500000 0.940972 Rb\n0.500000 0.500000 0.501739 Rb\n0.504516 0.240793 0.811976 Be\n0.995484 0.740793 0.311976 Be\n0.004516 0.259207 0.311976 Be\n0.495484 0.759207 0.811976 Be\n0.996296 0.803748 0.641918 Si\n0.003704 0.196252 0.641918 Si\n0.503704 0.303748 0.141918 Si\n0.496296 0.696252 0.141918 Si\n0.280992 0.747048 0.695063 O\n0.073680 0.264531 0.477801 O\n0.278754 0.746585 0.263152 O\n0.721246 0.253415 0.263152 O\n0.719008 0.252952 0.695063 O\n0.000000 0.000000 0.628270 O\n0.778754 0.753415 0.763152 O\n0.926320 0.735469 0.477801 O\n0.500000 0.500000 0.128270 O\n0.573680 0.235469 0.977801 O\n0.219008 0.247048 0.195063 O\n0.221246 0.246585 0.763152 O\n0.426320 0.764531 0.977801 O\n0.780992 0.752952 0.195063 O\n",
"nsites": 26,
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"elements": [
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"O"
],
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"density": 2.9984446370719717,
"density_atomic": 0.06573064452061358,
"volume": 395.55370542344554,
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"formula_full": "Rb4 Be4 Si4 O14",
"formula_reduced": "Rb2Be2Si2O7",
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"energy": -187.18607279,
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"updated_at": "2021-11-28T01:36:36.518000Z",
"spacegroup": 34
},
{
"id": "mp-709325",
"created_at": "2022-09-04T14:43:54.932444Z",
"structure_string": "Cu20 Si16 H8 O56\n1.0\n5.338749 0.000000 0.000000\n0.000000 10.508883 0.000000\n0.000000 0.000000 21.270360\nCu Si H O\n20 16 8 56\ndirect\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.000000 Cu\n0.477578 0.316991 0.528495 Cu\n0.022422 0.816991 0.471505 Cu\n0.977578 0.683009 0.971505 Cu\n0.522422 0.183009 0.028495 Cu\n0.522422 0.683009 0.471505 Cu\n0.977578 0.183009 0.528495 Cu\n0.022422 0.316991 0.028495 Cu\n0.477578 0.816991 0.971505 Cu\n0.026321 0.252317 0.219951 Cu\n0.473679 0.752317 0.780049 Cu\n0.526321 0.747683 0.280049 Cu\n0.973679 0.247683 0.719951 Cu\n0.973679 0.747683 0.780049 Cu\n0.526321 0.247683 0.219951 Cu\n0.473679 0.252317 0.719951 Cu\n0.026321 0.752317 0.280049 Cu\n0.273771 0.555132 0.367052 Si\n0.226229 0.055132 0.632948 Si\n0.773771 0.444868 0.132948 Si\n0.726229 0.944868 0.867052 Si\n0.726229 0.444868 0.632948 Si\n0.773771 0.944868 0.367052 Si\n0.226229 0.555132 0.867052 Si\n0.273771 0.055132 0.132948 Si\n0.765471 0.400584 0.339516 Si\n0.734529 0.900584 0.660484 Si\n0.265471 0.599416 0.160484 Si\n0.234529 0.099416 0.839516 Si\n0.234529 0.599416 0.660484 Si\n0.265471 0.099416 0.339516 Si\n0.734529 0.400584 0.839516 Si\n0.765471 0.900584 0.160484 Si\n0.826902 0.758159 0.081554 H\n0.673098 0.258159 0.918446 H\n0.326902 0.241841 0.418446 H\n0.173098 0.741841 0.581554 H\n0.173098 0.241841 0.918446 H\n0.326902 0.741841 0.081554 H\n0.673098 0.758159 0.581554 H\n0.826902 0.258159 0.418446 H\n0.288278 0.548289 0.444150 O\n0.211722 0.048289 0.555850 O\n0.788278 0.451711 0.055850 O\n0.711722 0.951711 0.944150 O\n0.711722 0.451711 0.555850 O\n0.788278 0.951711 0.444150 O\n0.211722 0.548289 0.944150 O\n0.288278 0.048289 0.055850 O\n0.712259 0.327396 0.406783 O\n0.787741 0.827396 0.593217 O\n0.212259 0.672604 0.093217 O\n0.287741 0.172604 0.906783 O\n0.287741 0.672604 0.593217 O\n0.212259 0.172604 0.406783 O\n0.787741 0.327396 0.906783 O\n0.712259 0.827396 0.093217 O\n0.270365 0.704005 0.342865 O\n0.229635 0.204005 0.657135 O\n0.770365 0.295995 0.157135 O\n0.729635 0.795995 0.842865 O\n0.729635 0.295995 0.657135 O\n0.770365 0.795995 0.342865 O\n0.229635 0.704005 0.842865 O\n0.270365 0.204005 0.157135 O\n0.524020 0.494783 0.332858 O\n0.975980 0.994783 0.667142 O\n0.024020 0.505217 0.167142 O\n0.475980 0.005217 0.832858 O\n0.475980 0.505217 0.667142 O\n0.024020 0.005217 0.332858 O\n0.975980 0.494783 0.832858 O\n0.524020 0.994783 0.167142 O\n0.026075 0.481473 0.340471 O\n0.473925 0.981473 0.659529 O\n0.526075 0.518527 0.159529 O\n0.973925 0.018527 0.840471 O\n0.973925 0.518527 0.659529 O\n0.526075 0.018527 0.340471 O\n0.473925 0.481473 0.840471 O\n0.026075 0.981473 0.159529 O\n0.777270 0.302736 0.280485 O\n0.722730 0.802736 0.719515 O\n0.277270 0.697264 0.219515 O\n0.222730 0.197264 0.780485 O\n0.222730 0.697264 0.719515 O\n0.277270 0.197264 0.280485 O\n0.722730 0.302736 0.780485 O\n0.777270 0.802736 0.219515 O\n0.858663 0.661849 0.485346 O\n0.641337 0.161849 0.514654 O\n0.358663 0.338151 0.014654 O\n0.141337 0.838151 0.985346 O\n0.141337 0.338151 0.514654 O\n0.358663 0.838151 0.485346 O\n0.641337 0.661849 0.985346 O\n0.858663 0.161849 0.014654 O\n",
"nsites": 100,
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"elements": [
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"Si",
"H",
"O"
],
"chemical_system": "Cu-H-O-Si",
"density": 3.6516962298153386,
"density_atomic": 0.08379712133470821,
"volume": 1193.3584162225948,
"volume_molar": 7.186572359623134,
"formula_full": "Cu20 Si16 H8 O56",
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