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{
"id": "mp-1244997",
"created_at": "2022-09-04T14:39:24.566636Z",
"structure_string": "Al40 O60\n1.0\n10.407909 -0.090054 -0.097592\n-0.088275 10.310454 -0.298999\n-0.099726 -0.312462 10.477937\nAl O\n40 60\ndirect\n0.254051 0.439152 0.284411 Al\n0.227290 0.035629 0.403343 Al\n0.492443 0.723548 0.638067 Al\n0.547437 0.865458 0.916231 Al\n0.256089 0.897668 0.603693 Al\n0.067262 0.287149 0.812391 Al\n0.628973 0.138571 0.761222 Al\n0.236002 0.941328 0.931796 Al\n0.463741 0.594484 0.857301 Al\n0.755444 0.613731 0.511078 Al\n0.496485 0.924853 0.427827 Al\n0.758616 0.327868 0.299665 Al\n0.816034 0.862312 0.396801 Al\n0.343709 0.702538 0.235598 Al\n0.149273 0.656860 0.475982 Al\n0.218252 0.155330 0.147490 Al\n0.797474 0.385890 0.054360 Al\n0.662114 0.395661 0.569854 Al\n0.687094 0.102052 0.506146 Al\n0.489641 0.247675 0.393149 Al\n0.965373 0.069518 0.332098 Al\n0.965719 0.080811 0.014662 Al\n0.706398 0.911080 0.141389 Al\n0.406205 0.967095 0.143379 Al\n0.110233 0.336841 0.562749 Al\n0.035023 0.290751 0.261465 Al\n0.910910 0.064177 0.643387 Al\n0.497539 0.438377 0.137569 Al\n0.477484 0.542285 0.416147 Al\n0.639090 0.664760 0.145326 Al\n0.246850 0.456740 0.002123 Al\n0.740480 0.565735 0.818013 Al\n0.213237 0.609730 0.731288 Al\n0.927374 0.578765 0.214108 Al\n0.301248 0.140730 0.714815 Al\n0.982674 0.587011 0.928579 Al\n0.503247 0.328851 0.871495 Al\n0.071136 0.785837 0.209829 Al\n0.691203 0.119566 0.013890 Al\n0.984916 0.820105 0.824644 Al\n0.958426 0.899613 0.282662 O\n0.303430 0.070223 0.033473 O\n0.742189 0.042801 0.671042 O\n0.583822 0.653168 0.510387 O\n0.395984 0.354988 0.002946 O\n0.265348 0.068512 0.565020 O\n0.209817 0.288021 0.708668 O\n0.754117 0.526832 0.652345 O\n0.818002 0.991963 0.052999 O\n0.561945 0.735103 0.797282 O\n0.455904 0.197906 0.760323 O\n0.103626 0.148750 0.401564 O\n0.984140 0.935686 0.710518 O\n0.501602 0.398223 0.501350 O\n0.580940 0.034859 0.133904 O\n0.731655 0.792176 0.252543 O\n0.662901 0.935409 0.439989 O\n0.771697 0.563137 0.144951 O\n0.089672 0.680901 0.833360 O\n0.413714 0.360577 0.281663 O\n0.840996 0.468856 0.914590 O\n0.272231 0.976751 0.772267 O\n0.299968 0.559973 0.884025 O\n0.843035 0.217863 0.031863 O\n0.201198 0.868807 0.430173 O\n0.186951 0.743746 0.624092 O\n0.429665 0.859849 0.569371 O\n0.181989 0.323234 0.160901 O\n0.089356 0.433525 0.920215 O\n0.383637 0.607474 0.683347 O\n0.656920 0.220170 0.377994 O\n0.575485 0.470749 0.805038 O\n0.307879 0.598855 0.391024 O\n0.066824 0.159611 0.908133 O\n0.634696 0.792933 0.036027 O\n0.230214 0.811755 0.172649 O\n0.532499 0.569320 0.026473 O\n0.126211 0.511483 0.600501 O\n0.051314 0.114024 0.168415 O\n0.283512 0.546088 0.153810 O\n0.390323 0.859583 0.982433 O\n0.888058 0.220424 0.316053 O\n0.004042 0.661844 0.091165 O\n0.645594 0.250498 0.909626 O\n0.051030 0.649337 0.326871 O\n0.448732 0.850062 0.272921 O\n0.747344 0.458433 0.422301 O\n0.484884 0.096163 0.465710 O\n0.927671 0.408046 0.196021 O\n0.860344 0.735301 0.487472 O\n0.131185 0.383466 0.390853 O\n0.854661 0.700184 0.853192 O\n0.517050 0.592411 0.257805 O\n0.873591 0.033606 0.472291 O\n0.653833 0.348893 0.156621 O\n0.063845 0.916281 0.961971 O\n0.979826 0.241794 0.656221 O\n0.668863 0.245158 0.627954 O\n0.318465 0.083212 0.268116 O\n0.612441 0.014578 0.878972 O\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 3.014713997579264,
"density_atomic": 0.08902905372216453,
"volume": 1123.2288317033315,
"volume_molar": 6.764242130207813,
"formula_full": "Al40 O60",
"formula_reduced": "Al2O3",
"formula_anonymous": "A2B3",
"energy": -762.26904228,
"energy_per_atom": -7.6226904228,
"energy_above_hull": null,
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"energy_uncorrected": -721.04904228,
"band_gap": 3.4465,
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"is_magnetic": false,
"total_magnetization": 0.0076546,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.785000Z",
"spacegroup": 1
},
{
"id": "mp-1112341",
"created_at": "2022-09-04T14:39:24.568030Z",
"structure_string": "Cs3 Y1 Cl6\n1.0\n0.000000 5.932914 5.932914\n5.932914 0.000000 5.932914\n5.932914 5.932914 0.000000\nCs Y Cl\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Cs\n0.000000 0.000000 0.000000 Y\n0.777046 0.222954 0.222954 Cl\n0.222954 0.222954 0.777046 Cl\n0.222954 0.777046 0.777046 Cl\n0.222954 0.777046 0.222954 Cl\n0.777046 0.222954 0.777046 Cl\n0.777046 0.777046 0.222954 Cl\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Cs",
"Y",
"Cl"
],
"chemical_system": "Cl-Cs-Y",
"density": 2.7843511255572913,
"density_atomic": 0.023942298718100025,
"volume": 417.67083928495754,
"volume_molar": 25.152725855213518,
"formula_full": "Cs3 Y1 Cl6",
"formula_reduced": "Cs3YCl6",
"formula_anonymous": "AB3C6",
"energy": -45.07559606,
"energy_per_atom": -4.507559606,
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"updated_at": "2021-11-28T01:34:23.891000Z",
"spacegroup": 225
},
{
"id": "mp-1187158",
"created_at": "2022-09-04T14:39:25.090922Z",
"structure_string": "Sr2 Br4\n1.0\n7.166314 0.000000 0.000000\n0.000000 7.166314 0.000000\n0.000000 0.000000 4.715678\nSr Br\n2 4\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 Sr\n0.303883 0.303883 0.000000 Br\n0.696117 0.696117 0.000000 Br\n0.196117 0.803883 0.500000 Br\n0.803883 0.196117 0.500000 Br\n",
"nsites": 6,
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"elements": [
"Sr",
"Br"
],
"chemical_system": "Br-Sr",
"density": 3.393064602908686,
"density_atomic": 0.02477510142774989,
"volume": 242.1786250804031,
"volume_molar": 24.307229488290893,
"formula_full": "Sr2 Br4",
"formula_reduced": "SrBr2",
"formula_anonymous": "AB2",
"energy": -24.86518802,
"energy_per_atom": -4.144198003333334,
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"total_magnetization": 4.29e-05,
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"updated_at": "2021-11-28T01:34:31.812000Z",
"spacegroup": 136
},
{
"id": "mp-1199795",
"created_at": "2022-09-04T14:39:25.151844Z",
"structure_string": "B32 P8 H156 Rh4 C52\n1.0\n0.000000 -10.285745 0.000000\n-14.610895 0.000000 7.929210\n-0.042574 0.000000 -17.173058\nB P H Rh C\n32 8 156 4 52\ndirect\n0.713309 0.400569 0.581044 B\n0.786691 0.900569 0.081044 B\n0.286691 0.599431 0.418956 B\n0.213309 0.099431 0.918956 B\n0.711867 0.544556 0.655101 B\n0.788133 0.044556 0.155101 B\n0.288133 0.455444 0.344899 B\n0.211867 0.955444 0.844899 B\n0.538854 0.532645 0.664610 B\n0.961146 0.032645 0.164610 B\n0.461146 0.467355 0.335390 B\n0.038854 0.967355 0.835390 B\n0.540240 0.408838 0.601206 B\n0.959760 0.908838 0.101206 B\n0.459760 0.591162 0.398794 B\n0.040240 0.091162 0.898794 B\n0.646374 0.557901 0.754772 B\n0.853626 0.057901 0.254772 B\n0.353626 0.442099 0.245228 B\n0.146374 0.942099 0.745228 B\n0.529813 0.464281 0.719466 B\n0.970187 0.964281 0.219466 B\n0.470187 0.535719 0.280534 B\n0.029813 0.035719 0.780534 B\n0.647838 0.373777 0.660493 B\n0.852162 0.873777 0.160493 B\n0.352162 0.626223 0.339507 B\n0.147838 0.126223 0.839507 B\n0.671097 0.461463 0.770308 B\n0.828903 0.961463 0.270308 B\n0.328903 0.538537 0.229692 B\n0.171097 0.038537 0.729692 B\n0.973048 0.589951 0.800052 P\n0.526952 0.089951 0.300052 P\n0.026952 0.410049 0.199948 P\n0.473048 0.910049 0.699948 P\n0.976029 0.338959 0.660919 P\n0.523971 0.838959 0.160919 P\n0.023971 0.661041 0.339081 P\n0.476029 0.161041 0.839081 P\n0.607461 0.479747 0.513762 H\n0.892539 0.979747 0.013762 H\n0.392539 0.520253 0.486238 H\n0.107461 0.020253 0.986238 H\n0.770900 0.348743 0.515559 H\n0.729100 0.848743 0.015559 H\n0.229100 0.651257 0.484441 H\n0.270900 0.151257 0.984441 H\n0.768806 0.602494 0.646100 H\n0.731194 0.102494 0.146100 H\n0.231194 0.397506 0.353900 H\n0.268806 0.897506 0.853900 H\n0.453179 0.582752 0.667598 H\n0.046821 0.082752 0.167598 H\n0.546821 0.417248 0.332402 H\n0.953179 0.917248 0.832402 H\n0.455698 0.361025 0.554079 H\n0.044302 0.861025 0.054079 H\n0.544302 0.638975 0.445921 H\n0.955698 0.138975 0.945921 H\n0.642999 0.630665 0.820719 H\n0.857001 0.130665 0.320719 H\n0.357001 0.369335 0.179281 H\n0.142999 0.869335 0.679281 H\n0.432474 0.460754 0.756678 H\n0.067526 0.960754 0.256678 H\n0.567526 0.539246 0.243322 H\n0.932474 0.039246 0.743322 H\n0.645980 0.297191 0.650533 H\n0.854020 0.797191 0.150533 H\n0.354020 0.702809 0.349467 H\n0.145980 0.202809 0.849467 H\n0.685800 0.456745 0.837506 H\n0.814200 0.956745 0.337506 H\n0.314200 0.543255 0.162494 H\n0.185800 0.043255 0.662494 H\n0.862801 0.706286 0.780591 H\n0.637199 0.206286 0.280591 H\n0.137199 0.293714 0.219409 H\n0.362801 0.793714 0.719409 H\n0.009195 0.748008 0.840482 H\n0.490805 0.248008 0.340482 H\n0.990805 0.251992 0.159518 H\n0.509195 0.751992 0.659518 H\n0.139630 0.665240 0.699077 H\n0.360370 0.165240 0.199077 H\n0.860370 0.334760 0.300923 H\n0.639630 0.834760 0.800923 H\n0.024417 0.739232 0.690070 H\n0.475583 0.239232 0.190070 H\n0.975583 0.260768 0.309930 H\n0.524417 0.760768 0.809930 H\n0.993952 0.619656 0.638311 H\n0.506048 0.119656 0.138311 H\n0.006048 0.380344 0.361689 H\n0.493952 0.880344 0.861689 H\n0.162582 0.520167 0.825483 H\n0.337418 0.020167 0.325483 H\n0.837418 0.479833 0.174517 H\n0.662582 0.979833 0.674517 H\n0.190338 0.549890 0.741450 H\n0.309662 0.049890 0.241450 H\n0.809662 0.450110 0.258550 H\n0.690338 0.950110 0.758550 H\n0.221987 0.715881 0.856287 H\n0.278013 0.215881 0.356287 H\n0.778013 0.284119 0.143713 H\n0.721987 0.784119 0.643713 H\n0.330347 0.641747 0.871319 H\n0.169653 0.141747 0.371319 H\n0.669653 0.358253 0.128681 H\n0.830347 0.858253 0.628681 H\n0.193170 0.686962 0.941735 H\n0.306830 0.186962 0.441735 H\n0.806830 0.313038 0.058265 H\n0.693170 0.813038 0.558265 H\n0.969545 0.704086 0.953717 H\n0.530455 0.204086 0.453717 H\n0.030455 0.295914 0.046283 H\n0.469545 0.795914 0.546283 H\n0.814741 0.655393 0.915929 H\n0.685259 0.155393 0.415929 H\n0.185259 0.344607 0.084071 H\n0.314741 0.844607 0.584071 H\n0.888373 0.510731 0.919776 H\n0.611627 0.010731 0.419776 H\n0.111627 0.489269 0.080224 H\n0.388373 0.989269 0.580224 H\n0.898947 0.608997 0.025295 H\n0.601053 0.108997 0.525295 H\n0.101053 0.391003 0.974705 H\n0.398947 0.891003 0.474705 H\n0.041665 0.562825 0.962232 H\n0.458335 0.062825 0.462232 H\n0.958335 0.437175 0.037768 H\n0.541665 0.937175 0.537768 H\n0.195666 0.396098 0.677477 H\n0.304334 0.896098 0.177477 H\n0.804334 0.603902 0.322523 H\n0.695666 0.103902 0.822523 H\n0.183588 0.283561 0.590265 H\n0.316412 0.783561 0.090265 H\n0.816412 0.716439 0.409735 H\n0.683588 0.216439 0.909735 H\n0.069329 0.343178 0.495373 H\n0.430671 0.843178 0.995373 H\n0.930671 0.656822 0.504627 H\n0.569329 0.156822 0.004627 H\n0.225195 0.393290 0.530334 H\n0.274805 0.893290 0.030334 H\n0.774805 0.606710 0.469666 H\n0.725195 0.106710 0.969666 H\n0.082967 0.455962 0.583629 H\n0.417033 0.955962 0.083629 H\n0.917033 0.544038 0.416371 H\n0.582967 0.044038 0.916371 H\n0.816927 0.221146 0.583253 H\n0.683073 0.721146 0.083253 H\n0.183073 0.778854 0.416747 H\n0.316927 0.278854 0.916747 H\n0.918786 0.238281 0.510763 H\n0.581214 0.738281 0.010763 H\n0.081214 0.761719 0.489237 H\n0.418786 0.261719 0.989237 H\n0.101557 0.150169 0.542376 H\n0.398443 0.650169 0.042376 H\n0.898443 0.849831 0.457624 H\n0.601557 0.349831 0.957624 H\n0.961300 0.084781 0.492147 H\n0.538700 0.584781 0.992147 H\n0.038700 0.915219 0.507853 H\n0.461300 0.415219 0.007853 H\n0.989208 0.126298 0.606854 H\n0.510792 0.626298 0.106854 H\n0.010792 0.873702 0.393146 H\n0.489208 0.373702 0.893146 H\n0.090328 0.256605 0.723767 H\n0.409672 0.756605 0.223767 H\n0.909672 0.743395 0.276233 H\n0.590328 0.243395 0.776233 H\n0.064922 0.372306 0.802467 H\n0.435078 0.872306 0.302467 H\n0.935078 0.627694 0.197533 H\n0.564922 0.127694 0.697533 H\n0.827088 0.338040 0.814282 H\n0.672912 0.838040 0.314282 H\n0.172912 0.661960 0.185718 H\n0.327088 0.161960 0.685718 H\n0.931919 0.267389 0.839085 H\n0.568081 0.767389 0.339085 H\n0.068081 0.732611 0.160915 H\n0.431919 0.232611 0.660915 H\n0.852752 0.222070 0.735405 H\n0.647248 0.722070 0.235405 H\n0.147248 0.777930 0.264595 H\n0.352752 0.277930 0.764595 H\n0.832427 0.465568 0.703791 Rh\n0.667573 0.965568 0.203791 Rh\n0.167573 0.534432 0.296209 Rh\n0.332427 0.034432 0.796209 Rh\n0.621964 0.475486 0.574514 C\n0.878036 0.975486 0.074514 C\n0.378036 0.524514 0.425486 C\n0.121964 0.024514 0.925486 C\n0.966338 0.690471 0.781690 C\n0.533662 0.190471 0.281690 C\n0.033662 0.309529 0.218310 C\n0.466338 0.809529 0.718310 C\n0.034906 0.677480 0.697502 C\n0.465094 0.177480 0.197502 C\n0.965094 0.322520 0.302498 C\n0.534906 0.822520 0.802498 C\n0.150423 0.575775 0.808507 C\n0.349577 0.075775 0.308507 C\n0.849577 0.424225 0.191493 C\n0.650423 0.924225 0.691493 C\n0.227167 0.660119 0.873266 C\n0.272833 0.160119 0.373266 C\n0.772833 0.339881 0.126734 C\n0.727167 0.839881 0.626734 C\n0.918152 0.638794 0.915886 C\n0.581848 0.138794 0.415886 C\n0.081848 0.361206 0.084114 C\n0.418152 0.861206 0.584114 C\n0.938216 0.576508 0.957637 C\n0.561784 0.076508 0.457637 C\n0.061784 0.423492 0.042363 C\n0.438216 0.923492 0.542363 C\n0.136326 0.351023 0.619944 C\n0.363674 0.851023 0.119944 C\n0.863674 0.648977 0.380056 C\n0.636326 0.148977 0.880056 C\n0.127789 0.387751 0.553592 C\n0.372211 0.887751 0.053592 C\n0.872211 0.612249 0.446408 C\n0.627789 0.112249 0.946408 C\n0.919398 0.228796 0.569979 C\n0.580602 0.728796 0.069979 C\n0.080602 0.771204 0.430021 C\n0.419398 0.271204 0.930021 C\n0.997604 0.143538 0.552768 C\n0.502396 0.643538 0.052768 C\n0.002396 0.856462 0.447232 C\n0.497604 0.356462 0.947232 C\n0.017058 0.311393 0.750089 C\n0.482942 0.811393 0.250089 C\n0.982942 0.688607 0.249911 C\n0.517058 0.188607 0.749911 C\n0.900252 0.283469 0.786918 C\n0.599748 0.783469 0.286918 C\n0.099748 0.716531 0.213082 C\n0.400252 0.216531 0.713082 C\n",
"nsites": 252,
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"elements": [
"B",
"P",
"H",
"Rh",
"C"
],
"chemical_system": "B-C-H-P-Rh",
"density": 1.1483339593405426,
"density_atomic": 0.0975116322124056,
"volume": 2584.3070645261964,
"volume_molar": 6.1758178212853805,
"formula_full": "B32 P8 H156 Rh4 C52",
"formula_reduced": "B8P2H39RhC13",
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"energy": -1336.83883137,
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{
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"formula_full": "K4 Ge2 F12",
"formula_reduced": "K2GeF6",
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{
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}