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{
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"structure_string": "Yb2 Si12 H108 C36 N6\n1.0\n8.287075 -14.353635 0.000000\n8.287075 14.353635 0.000000\n0.000000 0.000000 9.691731\nYb Si H C N\n2 12 108 36 6\ndirect\n0.333333 0.666667 0.185453 Yb\n0.666667 0.333333 0.685453 Yb\n0.173949 0.713517 0.378739 Si\n0.284727 0.827264 0.123390 Si\n0.172736 0.457463 0.123390 Si\n0.286483 0.460432 0.378739 Si\n0.539568 0.826051 0.378739 Si\n0.542537 0.715273 0.123390 Si\n0.460432 0.286483 0.878739 Si\n0.457463 0.172736 0.623390 Si\n0.715273 0.542537 0.623390 Si\n0.826051 0.539568 0.878739 Si\n0.713517 0.173949 0.878739 Si\n0.827264 0.284727 0.623390 Si\n0.999404 0.617730 0.385197 H\n0.036418 0.693210 0.240091 H\n0.119822 0.786368 0.550209 H\n0.128984 0.815973 0.076483 H\n0.043075 0.589210 0.237159 H\n0.184482 0.870406 0.421721 H\n0.213177 0.880942 0.948050 H\n0.155379 0.757013 0.946804 H\n0.998078 0.381096 0.115305 H\n0.243621 0.844752 0.552214 H\n0.043047 0.453851 0.262856 H\n0.132676 0.627563 0.594190 H\n0.307586 0.965094 0.260447 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N\n0.256841 0.511393 0.248207 N\n0.488607 0.745448 0.248207 N\n0.511393 0.256841 0.748207 N\n0.745448 0.488607 0.748207 N\n0.743159 0.254552 0.748207 N\n",
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"elements": [
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],
"chemical_system": "C-H-N-Si-Yb",
"density": 0.9423048801366097,
"density_atomic": 0.07112943077754723,
"volume": 2305.6560161840684,
"volume_molar": 8.466454313171523,
"formula_full": "Yb2 Si12 H108 C36 N6",
"formula_reduced": "YbSi6H54(C6N)3",
"formula_anonymous": "AB3C6D18E54",
"energy": -860.28193304,
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"band_gap": 3.935,
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"updated_at": "2021-11-28T01:35:44.064000Z",
"spacegroup": 159
},
{
"id": "mp-850293",
"created_at": "2022-09-04T14:41:23.645450Z",
"structure_string": "Al8 H64 S12 O80\n1.0\n22.167699 0.000000 0.000000\n0.000000 7.400737 0.000000\n0.000000 0.245063 9.657422\nAl H S O\n8 64 12 80\ndirect\n0.851504 0.805915 0.951705 Al\n0.648496 0.805915 0.451705 Al\n0.396654 0.774977 0.997813 Al\n0.103346 0.774977 0.497813 Al\n0.896654 0.225023 0.502187 Al\n0.603346 0.225023 0.002187 Al\n0.351504 0.194085 0.548295 Al\n0.148496 0.194085 0.048295 Al\n0.261364 0.984708 0.607938 H\n0.044156 0.001819 0.646070 H\n0.238636 0.984708 0.107938 H\n0.455844 0.001819 0.146070 H\n0.421287 0.910513 0.540339 H\n0.139707 0.878317 0.951690 H\n0.078713 0.910513 0.040339 H\n0.360293 0.878317 0.451690 H\n0.738312 0.850347 0.996883 H\n0.761688 0.850347 0.496883 H\n0.997252 0.844012 0.599507 H\n0.502748 0.844012 0.099507 H\n0.614170 0.771164 0.699509 H\n0.966532 0.737254 0.990416 H\n0.885830 0.771164 0.199509 H\n0.533468 0.737254 0.490416 H\n0.306558 0.721081 0.830182 H\n0.193442 0.721081 0.330182 H\n0.675533 0.649377 0.695214 H\n0.824467 0.649377 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"updated_at": "2021-11-28T01:35:13.169000Z",
"spacegroup": 14
},
{
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{
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O\n0.583475 0.424624 0.658817 O\n0.416525 0.575376 0.158817 O\n0.583475 0.075376 0.158817 O\n0.416525 0.924624 0.658817 O\n",
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"elements": [
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],
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"density": 0.7316876289231118,
"density_atomic": 0.09150324659142502,
"volume": 1792.2861331061101,
"volume_molar": 6.581341082781153,
"formula_full": "Mg4 B24 H112 C16 O8",
"formula_reduced": "MgB6H28(C2O)2",
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"energy": -775.1049750899999,
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"band_gap": 6.0823,
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"updated_at": "2021-11-28T01:36:27.684000Z",
"spacegroup": 29
},
{
"id": "mp-1195449",
"created_at": "2022-09-04T14:44:48.008187Z",
"structure_string": "Rb14 Nd22 Te24 Br32 O72\n1.0\n-16.314767 0.000000 0.000000\n-0.000000 16.314767 0.000000\n8.157384 -8.157384 -13.453297\nRb Nd Te Br O\n14 22 24 32 72\ndirect\n0.750000 0.250000 0.500000 Rb\n0.250000 0.750000 0.500000 Rb\n0.382393 0.117607 -0.000000 Rb\n0.617607 0.882393 -0.000000 Rb\n0.117607 0.617607 1.000000 Rb\n0.882393 0.382393 0.000000 Rb\n0.377089 0.630666 0.000000 Rb\n0.622911 0.369334 1.000000 Rb\n0.122911 0.130666 0.000000 Rb\n0.877089 0.869334 1.000000 Rb\n0.369334 0.377089 1.000000 Rb\n0.630666 0.622911 0.000000 Rb\n0.869334 0.122911 1.000000 Rb\n0.130666 0.877089 0.000000 Rb\n0.750000 0.750000 0.500000 Nd\n0.250000 0.250000 0.500000 Nd\n0.516812 0.016812 0.278376 Nd\n0.761564 0.261564 0.278376 Nd\n0.261564 0.516812 0.278376 Nd\n0.016812 0.761564 0.278376 Nd\n0.483188 0.983188 0.721624 Nd\n0.238436 0.738436 0.721624 Nd\n0.738436 0.483188 0.721624 Nd\n0.983188 0.238436 0.721624 Nd\n0.750000 0.004493 0.500000 Nd\n0.750000 0.495507 0.500000 Nd\n0.250000 0.504493 0.500000 Nd\n0.250000 0.995507 0.500000 Nd\n0.495507 0.750000 0.500000 Nd\n0.004493 0.750000 0.500000 Nd\n0.995507 0.250000 0.500000 Nd\n0.504493 0.250000 0.500000 Nd\n0.500000 -0.000000 0.500000 Nd\n0.000000 0.500000 0.500000 Nd\n0.500000 0.500000 0.500000 Nd\n0.000000 -0.000000 0.500000 Nd\n0.536478 0.801345 0.317317 Te\n0.780839 0.515972 0.317317 Te\n0.280839 0.301345 0.317317 Te\n0.036478 0.015972 0.317317 Te\n0.515972 0.536478 0.317317 Te\n0.801345 0.780839 0.317317 Te\n0.015972 0.280839 0.317317 Te\n0.301345 0.036478 0.317317 Te\n0.463522 0.198655 0.682683 Te\n0.219161 0.484028 0.682683 Te\n0.719161 0.698655 0.682683 Te\n0.963522 0.984028 0.682683 Te\n0.484028 0.463522 0.682683 Te\n0.198655 0.219161 0.682683 Te\n0.984028 0.719161 0.682683 Te\n0.698655 0.963522 0.682683 Te\n0.711192 0.211192 0.659050 Te\n0.947858 0.447858 0.659050 Te\n0.447858 0.711192 0.659050 Te\n0.211192 0.947858 0.659050 Te\n0.288808 0.788808 0.340950 Te\n0.052142 0.552142 0.340950 Te\n0.552142 0.288808 0.340950 Te\n0.788808 0.052142 0.340950 Te\n0.581754 0.081754 0.163508 Br\n0.081754 0.581754 0.163508 Br\n0.418246 0.918246 0.836492 Br\n0.918246 0.418246 0.836492 Br\n0.572493 0.835311 0.156630 Br\n0.584137 0.321319 0.156630 Br\n0.084137 0.335311 0.156630 Br\n0.072493 0.821319 0.156630 Br\n0.321319 0.572493 0.156630 Br\n0.835311 0.584137 0.156630 Br\n0.821319 0.084137 0.156630 Br\n0.335311 0.072493 0.156630 Br\n0.427507 0.164689 0.843370 Br\n0.415863 0.678681 0.843370 Br\n0.915863 0.664689 0.843370 Br\n0.927507 0.178681 0.843370 Br\n0.678681 0.427507 0.843370 Br\n0.164689 0.415863 0.843370 Br\n0.178681 0.915863 0.843370 Br\n0.664689 0.927507 0.843370 Br\n0.579023 0.579023 0.158046 Br\n0.079023 0.079023 0.158046 Br\n0.420977 0.420977 0.841954 Br\n0.920977 0.920977 0.841954 Br\n0.334582 0.834582 0.160904 Br\n0.826321 0.326321 0.160904 Br\n0.326321 0.334582 0.160904 Br\n0.834582 0.826321 0.160904 Br\n0.665418 0.165418 0.839096 Br\n0.173679 0.673679 0.839096 Br\n0.673679 0.665418 0.839096 Br\n0.165418 0.173679 0.839096 Br\n0.559380 0.937467 0.369876 O\n0.810496 0.432409 0.369876 O\n0.310496 0.437467 0.369876 O\n0.059380 0.932409 0.369876 O\n0.432409 0.559380 0.369876 O\n0.937467 0.810496 0.369876 O\n0.932409 0.310496 0.369876 O\n0.437467 0.059380 0.369876 O\n0.440620 0.062533 0.630124 O\n0.189504 0.567591 0.630124 O\n0.689504 0.562533 0.630124 O\n0.940620 0.067591 0.630124 O\n0.567591 0.440620 0.630124 O\n0.062533 0.189504 0.630124 O\n0.067591 0.689504 0.630124 O\n0.562533 0.940620 0.630124 O\n0.669869 0.824895 0.402989 O\n0.733120 0.578094 0.402989 O\n0.233120 0.324895 0.402989 O\n0.169869 0.078094 0.402989 O\n0.578094 0.669869 0.402989 O\n0.824895 0.733120 0.402989 O\n0.078094 0.233120 0.402989 O\n0.324895 0.169869 0.402989 O\n0.330131 0.175105 0.597011 O\n0.266880 0.421906 0.597011 O\n0.766880 0.675105 0.597011 O\n0.830131 0.921906 0.597011 O\n0.421906 0.330131 0.597011 O\n0.175105 0.266880 0.597011 O\n0.921906 0.766880 0.597011 O\n0.675105 0.830131 0.597011 O\n0.812566 0.182047 0.632114 O\n0.819547 0.450066 0.632114 O\n0.319547 0.682047 0.632114 O\n0.312566 0.950066 0.632114 O\n0.450066 0.812566 0.632114 O\n0.182047 0.819547 0.632114 O\n0.950066 0.319547 0.632114 O\n0.682047 0.312566 0.632114 O\n0.187434 0.817953 0.367886 O\n0.180453 0.549934 0.367886 O\n0.680453 0.317953 0.367886 O\n0.687434 0.049934 0.367886 O\n0.549934 0.187434 0.367886 O\n0.817953 0.180453 0.367886 O\n0.049934 0.680453 0.367886 O\n0.317953 0.687434 0.367886 O\n0.486862 0.821161 0.402022 O\n0.915160 0.580862 0.402022 O\n0.415160 0.321161 0.402022 O\n0.986862 0.080862 0.402022 O\n0.580862 0.486862 0.402022 O\n0.821161 0.915160 0.402022 O\n0.080862 0.415160 0.402022 O\n0.321161 0.986862 0.402022 O\n0.513138 0.178839 0.597978 O\n0.084840 0.419138 0.597978 O\n0.584840 0.678839 0.597978 O\n0.013138 0.919138 0.597978 O\n0.419138 0.513138 0.597978 O\n0.178839 0.084840 0.597978 O\n0.919138 0.584840 0.597978 O\n0.678839 0.013138 0.597978 O\n0.621452 0.121452 0.522583 O\n0.901132 0.401132 0.522583 O\n0.401132 0.621452 0.522583 O\n0.121452 0.901132 0.522583 O\n0.378548 0.878548 0.477417 O\n0.098868 0.598868 0.477417 O\n0.598868 0.378548 0.477417 O\n0.878548 0.098868 0.477417 O\n",
"nsites": 164,
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"elements": [
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],
"chemical_system": "Br-Nd-O-Rb-Te",
"density": 5.166410963223149,
"density_atomic": 0.04579872276353485,
"volume": 3580.8858872932924,
"volume_molar": 13.14914564559616,
"formula_full": "Rb14 Nd22 Te24 Br32 O72",
"formula_reduced": "Rb7Nd11Te12(Br4O9)4",
"formula_anonymous": "A7B11C12D16E36",
"energy": -994.5970351,
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"formation_energy": null,
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"updated_at": "2021-11-28T01:36:42.715000Z",
"spacegroup": 140
},
{
"id": "mp-650968",
"created_at": "2022-09-04T14:45:10.715915Z",
"structure_string": "Nd20 Fe72 B72\n1.0\n7.066667 0.000000 0.000000\n0.000000 7.071836 0.000000\n0.000000 0.000000 34.703811\nNd Fe B\n20 72 72\ndirect\n0.250000 0.750000 0.077634 Nd\n0.250000 0.750000 0.776613 Nd\n0.750000 0.250000 0.523773 Nd\n0.250000 0.750000 0.177941 Nd\n0.250000 0.750000 0.577634 Nd\n0.750000 0.250000 0.223387 Nd\n0.750000 0.250000 0.922366 Nd\n0.250000 0.750000 0.276613 Nd\n0.250000 0.750000 0.976227 Nd\n0.750000 0.250000 0.322059 Nd\n0.750000 0.250000 0.723387 Nd\n0.250000 0.750000 0.875517 Nd\n0.250000 0.750000 0.375517 Nd\n0.750000 0.250000 0.023773 Nd\n0.250000 0.750000 0.476227 Nd\n0.250000 0.750000 0.677941 Nd\n0.750000 0.250000 0.124483 Nd\n0.750000 0.250000 0.624483 Nd\n0.750000 0.250000 0.422366 Nd\n0.750000 0.250000 0.822059 Nd\n0.367191 0.125510 0.404537 Fe\n0.117322 0.362160 0.071030 Fe\n0.636050 0.619571 0.763172 Fe\n0.863950 0.619571 0.263172 Fe\n0.861974 0.616959 0.373791 Fe\n0.875916 0.866748 0.207370 Fe\n0.128907 0.371674 0.848612 Fe\n0.863137 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"elements": [
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"updated_at": "2021-11-28T01:34:32.434000Z",
"spacegroup": 213
},
{
"id": "mp-1256333",
"created_at": "2022-09-04T14:48:27.223320Z",
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0.345119 0.747608 Cu\n0.548048 0.342520 0.751051 Cu\n0.879862 0.350140 0.749134 Cu\n0.048044 0.157397 0.248951 Cu\n0.379848 0.149930 0.250879 Cu\n0.717192 0.154926 0.252385 Cu\n0.032091 0.553257 0.849494 Si\n0.367329 0.553169 0.851310 Si\n0.696590 0.559645 0.851223 Si\n0.137152 0.054514 0.851674 Si\n0.468633 0.050592 0.852014 Si\n0.808706 0.056920 0.856682 Si\n0.196164 0.945513 0.351677 Si\n0.524631 0.943079 0.356686 Si\n0.864682 0.949392 0.352002 Si\n0.301249 0.446750 0.349503 Si\n0.636752 0.440308 0.351226 Si\n0.966001 0.446832 0.351306 Si\n0.308722 0.443108 0.143317 Si\n0.637184 0.445538 0.148312 Si\n0.968669 0.449386 0.147988 Si\n0.136718 0.059770 0.648765 Si\n0.465972 0.053167 0.648694 Si\n0.801224 0.053280 0.650516 Si\n0.196597 0.940259 0.148773 Si\n0.532116 0.946718 0.150512 Si\n0.867359 0.946829 0.148684 Si\n0.024619 0.556893 0.643309 Si\n0.364661 0.550630 0.647989 Si\n0.696152 0.554452 0.648311 Si\n0.257676 0.481508 0.243793 O\n0.586561 0.490585 0.249365 O\n0.912486 0.479155 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F\n0.038385 0.766377 0.465937 F\n0.369879 0.750741 0.469604 F\n0.702020 0.754644 0.469137 F\n0.294949 0.233626 0.965939 F\n0.631315 0.245347 0.969142 F\n0.963459 0.249281 0.969593 F\n",
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"elements": [
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],
"chemical_system": "Al-Cu-F-O-Si",
"density": 3.429689248966099,
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"volume": 1828.2816838609772,
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"formula_full": "Al20 Cu12 Si24 O84 F24",
"formula_reduced": "Al5Cu3Si6(O7F2)3",
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"energy": -1185.40068772,
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"total_magnetization": 2e-07,
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"updated_at": "2021-11-28T01:39:40.998000Z",
"spacegroup": 19
}
]
}