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{
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"results": [
{
"id": "mp-1187928",
"created_at": "2022-09-04T14:40:08.384819Z",
"structure_string": "Yb2 Zn1 Ag1\n1.0\n0.000000 3.642310 3.642310\n3.642310 0.000000 3.642310\n3.642310 3.642310 0.000000\nYb Zn Ag\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Yb\n0.750000 0.750000 0.750000 Yb\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Ag\n",
"nsites": 4,
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"elements": [
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"Zn",
"Ag"
],
"chemical_system": "Ag-Yb-Zn",
"density": 8.923896814600484,
"density_atomic": 0.04139036698735396,
"volume": 96.64084402107679,
"volume_molar": 14.54961914650322,
"formula_full": "Yb2 Zn1 Ag1",
"formula_reduced": "Yb2ZnAg",
"formula_anonymous": "ABC2",
"energy": -8.64367857,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:48.915000Z",
"spacegroup": 225
},
{
"id": "mp-1205009",
"created_at": "2022-09-04T14:40:08.392877Z",
"structure_string": "Al4 B24 H24 C8 Cl24\n1.0\n10.880393 0.000000 0.000000\n0.000000 9.304906 0.000000\n0.000000 1.581880 14.572674\nAl B H C Cl\n4 24 24 8 24\ndirect\n0.219672 0.156358 0.656793 Al\n0.719672 0.843642 0.843207 Al\n0.780328 0.843642 0.343207 Al\n0.280328 0.156358 0.156793 Al\n0.451968 0.328817 0.517674 B\n0.951968 0.671183 0.982326 B\n0.548032 0.671183 0.482326 B\n0.048032 0.328817 0.017674 B\n0.384231 0.466178 0.573652 B\n0.884231 0.533822 0.926348 B\n0.615769 0.533822 0.426348 B\n0.115769 0.466178 0.073652 B\n0.536872 0.408243 0.604333 B\n0.036872 0.591757 0.895667 B\n0.463128 0.591757 0.395667 B\n0.963128 0.408243 0.104333 B\n0.388982 0.631592 0.500186 B\n0.888982 0.368408 0.999814 B\n0.611018 0.368408 0.499814 B\n0.111018 0.631592 0.000186 B\n0.498024 0.597481 0.593550 B\n0.998024 0.402519 0.906450 B\n0.501976 0.402519 0.406450 B\n0.001976 0.597481 0.093550 B\n0.360299 0.463437 0.453025 B\n0.860299 0.536563 0.046975 B\n0.639701 0.536563 0.546975 B\n0.139701 0.463437 0.953025 B\n0.039548 0.015810 0.596956 H\n0.539548 0.984190 0.903044 H\n0.960452 0.984190 0.403044 H\n0.460452 0.015810 0.096956 H\n0.087787 0.156011 0.512655 H\n0.587787 0.843989 0.987345 H\n0.912213 0.843989 0.487345 H\n0.412213 0.156011 0.012655 H\n0.995352 0.197175 0.605875 H\n0.495352 0.802825 0.894125 H\n0.004648 0.802825 0.394125 H\n0.504648 0.197175 0.105875 H\n0.209808 0.042915 0.823814 H\n0.709808 0.957085 0.676186 H\n0.790192 0.957085 0.176186 H\n0.290192 0.042915 0.323814 H\n0.356656 0.121640 0.799537 H\n0.856656 0.878360 0.700463 H\n0.643344 0.878360 0.200463 H\n0.143344 0.121640 0.299537 H\n0.318762 0.952067 0.760969 H\n0.818762 0.047933 0.739031 H\n0.681238 0.047933 0.239031 H\n0.181238 0.952067 0.260969 H\n0.071421 0.128880 0.586203 C\n0.571421 0.871120 0.913797 C\n0.928579 0.871120 0.413797 C\n0.428579 0.128880 0.086203 C\n0.282678 0.059697 0.771626 C\n0.782678 0.940303 0.728374 C\n0.717322 0.940303 0.228374 C\n0.217322 0.059697 0.271626 C\n0.391676 0.145377 0.542846 Cl\n0.891676 0.854623 0.957154 Cl\n0.608324 0.854623 0.457154 Cl\n0.108324 0.145377 0.042846 Cl\n0.256364 0.418488 0.652375 Cl\n0.756364 0.581512 0.847625 Cl\n0.743636 0.581512 0.347625 Cl\n0.243636 0.418488 0.152375 Cl\n0.570827 0.311147 0.712622 Cl\n0.070827 0.688853 0.787378 Cl\n0.429173 0.688853 0.287378 Cl\n0.929173 0.311147 0.212622 Cl\n0.273625 0.766802 0.502455 Cl\n0.773625 0.233198 0.997545 Cl\n0.726375 0.233198 0.497545 Cl\n0.226375 0.766802 0.002455 Cl\n0.491555 0.699745 0.689926 Cl\n0.991555 0.300255 0.810074 Cl\n0.508445 0.300255 0.310074 Cl\n0.008445 0.699745 0.189926 Cl\n0.213770 0.423537 0.408378 Cl\n0.713770 0.576463 0.091622 Cl\n0.786230 0.576463 0.591622 Cl\n0.286230 0.423537 0.908378 Cl\n",
"nsites": 84,
"nelements": 5,
"elements": [
"Al",
"B",
"H",
"C",
"Cl"
],
"chemical_system": "Al-B-C-Cl-H",
"density": 1.5065518473874202,
"density_atomic": 0.05693554261315314,
"volume": 1475.35258547961,
"volume_molar": 10.577120167128744,
"formula_full": "Al4 B24 H24 C8 Cl24",
"formula_reduced": "AlB6H6(CCl3)2",
"formula_anonymous": "AB2C6D6E6",
"energy": -438.11208426,
"energy_per_atom": -5.215620050714286,
"energy_above_hull": null,
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"energy_uncorrected": -419.08008426,
"band_gap": 3.3489,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:34:47.742000Z",
"spacegroup": 14
},
{
"id": "mp-12265",
"created_at": "2022-09-04T14:40:08.411691Z",
"structure_string": "Sr2 Cu2 F8\n1.0\n-2.878187 2.878187 5.348659\n2.878187 -2.878187 5.348659\n2.878187 2.878187 -5.348659\nSr Cu F\n2 2 8\ndirect\n0.250000 0.250000 0.000000 Sr\n0.750000 0.750000 0.000000 Sr\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.955790 0.455790 0.161858 F\n0.706068 0.206068 0.161858 F\n0.044210 0.544210 0.838142 F\n0.544210 0.706068 0.500000 F\n0.293932 0.793932 0.838142 F\n0.793932 0.955790 0.500000 F\n0.455790 0.293932 0.500000 F\n0.206068 0.044210 0.500000 F\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Sr",
"Cu",
"F"
],
"chemical_system": "Cu-F-Sr",
"density": 4.2566436712227915,
"density_atomic": 0.06770774182828353,
"volume": 177.2323175455136,
"volume_molar": 8.894316362334173,
"formula_full": "Sr2 Cu2 F8",
"formula_reduced": "SrCuF4",
"formula_anonymous": "ABC4",
"energy": -63.50212368,
"energy_per_atom": -5.29184364,
"energy_above_hull": null,
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"energy_uncorrected": -59.80612368,
"band_gap": 0.4796999999999999,
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"is_magnetic": true,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:34:55.014000Z",
"spacegroup": 140
},
{
"id": "mp-1200013",
"created_at": "2022-09-04T14:40:08.944322Z",
"structure_string": "Rb36 Mg12 B58 O116 F2\n1.0\n-11.201579 -0.000000 0.035545\n-5.600790 10.010119 0.017773\n0.025968 0.000000 -31.502944\nRb Mg B O F\n36 12 58 116 2\ndirect\n0.506499 0.672691 0.269016 Rb\n0.820810 0.672691 0.230984 Rb\n0.493501 0.327309 0.730984 Rb\n0.179190 0.327309 0.769016 Rb\n0.164147 0.984560 0.233597 Rb\n0.851294 0.984560 0.266403 Rb\n0.835853 0.015440 0.766403 Rb\n0.148706 0.015440 0.733597 Rb\n0.498082 0.362231 0.229678 Rb\n0.139687 0.362231 0.270322 Rb\n0.501918 0.637769 0.770322 Rb\n0.860313 0.637769 0.729678 Rb\n0.518742 0.747456 0.380010 Rb\n0.733801 0.747456 0.119990 Rb\n0.481258 0.252544 0.619990 Rb\n0.266199 0.252544 0.880010 Rb\n0.190389 0.696493 0.428477 Rb\n0.113117 0.696493 0.071523 Rb\n0.809611 0.303507 0.571523 Rb\n0.886883 0.303507 0.928477 Rb\n0.791183 0.384683 0.435027 Rb\n0.824133 0.384683 0.064973 Rb\n0.208817 0.615317 0.564973 Rb\n0.175867 0.615317 0.935027 Rb\n0.465559 0.360961 0.097872 Rb\n0.173480 0.360961 0.402128 Rb\n0.534441 0.639039 0.902128 Rb\n0.826520 0.639039 0.597872 Rb\n0.128678 0.050956 0.108540 Rb\n0.820366 0.050956 0.391460 Rb\n0.871322 0.949044 0.891460 Rb\n0.179634 0.949044 0.608540 Rb\n0.495075 0.053322 0.436974 Rb\n0.451603 0.053322 0.063026 Rb\n0.504925 0.946678 0.563026 Rb\n0.548397 0.946678 0.936974 Rb\n0.126458 0.077501 0.345325 Mg\n0.796041 0.077501 0.154675 Mg\n0.873542 0.922499 0.654675 Mg\n0.203959 0.922499 0.845325 Mg\n0.430315 0.693827 0.160688 Mg\n0.875858 0.693827 0.339312 Mg\n0.569685 0.306173 0.839312 Mg\n0.124142 0.306173 0.660688 Mg\n0.474997 0.675998 0.511765 Mg\n0.849005 0.675998 0.988235 Mg\n0.525003 0.324002 0.488235 Mg\n0.150995 0.324002 0.011765 Mg\n0.241468 0.777018 0.329939 B\n0.981514 0.777018 0.170061 B\n0.758532 0.222982 0.670061 B\n0.018486 0.222982 0.829939 B\n0.365853 0.519734 0.333641 B\n0.114413 0.519734 0.166359 B\n0.634147 0.480266 0.666359 B\n0.885587 0.480266 0.833641 B\n0.218653 0.653324 0.196546 B\n0.128023 0.653324 0.303454 B\n0.781347 0.346676 0.803454 B\n0.871977 0.346676 0.696546 B\n0.414738 0.690942 0.070474 B\n0.894320 0.690942 0.429526 B\n0.585262 0.309058 0.929526 B\n0.105680 0.309058 0.570474 B\n0.737895 0.489305 0.173651 B\n0.772799 0.489305 0.326349 B\n0.262105 0.510695 0.826349 B\n0.227201 0.510695 0.673651 B\n0.622296 0.381219 0.338303 B\n0.996485 0.381219 0.161697 B\n0.377704 0.618781 0.661697 B\n0.003515 0.618781 0.838303 B\n0.473754 0.368187 0.396077 B\n0.158059 0.368187 0.103923 B\n0.526246 0.631813 0.603923 B\n0.841941 0.631813 0.896077 B\n0.496308 0.007384 0.250000 B\n0.503692 0.992616 0.750000 B\n0.368243 0.088012 0.319863 B\n0.543745 0.088012 0.180137 B\n0.631757 0.911988 0.680137 B\n0.456255 0.911988 0.819863 B\n0.442949 0.937864 0.178814 B\n0.619187 0.937864 0.321186 B\n0.557051 0.062136 0.821186 B\n0.380813 0.062136 0.678814 B\n0.097709 0.094537 0.439296 B\n0.807754 0.094537 0.060704 B\n0.902291 0.905463 0.560704 B\n0.192246 0.905463 0.939296 B\n0.821614 0.844414 0.493348 B\n0.333972 0.844414 0.006652 B\n0.178386 0.155586 0.506652 B\n0.666028 0.155586 0.993348 B\n0.226969 0.917959 0.492695 B\n0.855072 0.917959 0.007305 B\n0.773031 0.082041 0.507305 B\n0.144928 0.082041 0.992695 B\n0.864608 0.251628 0.309802 B\n0.883764 0.251628 0.190198 B\n0.135392 0.748372 0.690198 B\n0.116236 0.748372 0.809802 B\n0.689109 0.727619 0.469580 B\n0.583272 0.727619 0.030420 B\n0.310891 0.272381 0.530420 B\n0.416728 0.272381 0.969580 B\n0.214037 0.535048 0.193620 O\n0.250915 0.535048 0.306380 O\n0.785963 0.464952 0.806380 O\n0.749085 0.464952 0.693620 O\n0.497529 0.439268 0.313132 O\n0.063203 0.439268 0.186868 O\n0.502471 0.560732 0.686868 O\n0.936797 0.560732 0.813132 O\n0.620791 0.605083 0.178278 O\n0.774126 0.605083 0.321722 O\n0.379209 0.394917 0.821722 O\n0.225874 0.394917 0.678278 O\n0.665725 0.485246 0.347201 O\n0.849028 0.485246 0.152799 O\n0.334275 0.514754 0.652799 O\n0.150972 0.514754 0.847201 O\n0.249979 0.153692 0.341482 O\n0.596329 0.153692 0.158518 O\n0.750021 0.846308 0.658518 O\n0.403671 0.846308 0.841482 O\n0.184243 0.458698 0.125616 O\n0.357059 0.458698 0.374384 O\n0.815757 0.541302 0.874384 O\n0.642941 0.541302 0.625616 O\n0.333820 0.658044 0.206024 O\n0.008136 0.658044 0.293976 O\n0.666180 0.341956 0.793976 O\n0.991864 0.341956 0.706024 O\n0.035960 0.128854 0.401071 O\n0.835185 0.128854 0.098929 O\n0.964040 0.871146 0.598929 O\n0.164815 0.871146 0.901071 O\n0.386177 0.642329 0.105547 O\n0.971494 0.642329 0.394453 O\n0.613823 0.357671 0.894453 O\n0.028506 0.357671 0.605547 O\n0.976864 0.132140 0.304284 O\n0.890996 0.132140 0.195716 O\n0.023136 0.867860 0.695716 O\n0.109004 0.867860 0.804284 O\n0.249862 0.889337 0.333811 O\n0.860801 0.889337 0.166189 O\n0.750138 0.110663 0.666189 O\n0.139199 0.110663 0.833811 O\n0.493242 0.014526 0.342707 O\n0.492232 0.014526 0.157293 O\n0.506758 0.985474 0.657293 O\n0.507768 0.985474 0.842707 O\n0.373815 0.091349 0.275913 O\n0.534836 0.091349 0.224087 O\n0.626185 0.908651 0.724087 O\n0.465164 0.908651 0.775913 O\n0.381027 0.882888 0.156117 O\n0.736085 0.882888 0.343883 O\n0.618973 0.117112 0.843883 O\n0.263915 0.117112 0.656117 O\n0.347568 0.656514 0.344526 O\n0.995919 0.656514 0.155474 O\n0.652432 0.343486 0.655474 O\n0.004081 0.343486 0.844526 O\n0.463262 0.920772 0.222489 O\n0.615966 0.920772 0.277511 O\n0.536738 0.079228 0.777511 O\n0.384034 0.079228 0.722489 O\n0.096432 0.776614 0.188875 O\n0.126955 0.776614 0.311125 O\n0.903568 0.223386 0.811125 O\n0.873045 0.223386 0.688875 O\n0.155865 0.960790 0.453624 O\n0.883345 0.960790 0.046376 O\n0.844135 0.039210 0.546376 O\n0.116655 0.039210 0.953624 O\n0.279863 0.788653 0.504079 O\n0.931484 0.788653 0.995921 O\n0.720137 0.211347 0.495921 O\n0.068516 0.211347 0.004079 O\n0.753008 0.369053 0.190418 O\n0.877939 0.369053 0.309582 O\n0.246992 0.630947 0.809582 O\n0.122061 0.630947 0.690418 O\n0.603652 0.332851 0.380710 O\n0.063497 0.332851 0.119290 O\n0.396348 0.667149 0.619290 O\n0.936503 0.667149 0.880710 O\n0.999559 0.264508 0.183554 O\n0.735933 0.264508 0.316446 O\n0.000441 0.735492 0.816446 O\n0.264067 0.735492 0.683554 O\n0.105046 0.188343 0.465615 O\n0.706612 0.188343 0.034385 O\n0.894954 0.811657 0.534385 O\n0.293388 0.811657 0.965615 O\n0.786941 0.661441 0.437269 O\n0.551618 0.661441 0.062731 O\n0.213059 0.338559 0.562731 O\n0.448382 0.338559 0.937269 O\n0.542318 0.684789 0.567088 O\n0.772893 0.684789 0.932912 O\n0.457682 0.315211 0.432912 O\n0.227107 0.315211 0.067088 O\n0.578949 0.710265 0.470250 O\n0.710787 0.710265 0.029750 O\n0.421051 0.289735 0.529750 O\n0.289213 0.289735 0.970250 O\n0.706723 0.813275 0.496727 O\n0.480002 0.813275 0.003273 O\n0.293277 0.186725 0.503273 O\n0.519998 0.186725 0.996727 O\n0.917133 0.767920 0.458906 O\n0.314948 0.767920 0.041094 O\n0.082867 0.232080 0.541094 O\n0.685052 0.232080 0.958906 O\n0.252398 0.989367 0.017392 O\n0.758235 0.989367 0.482608 O\n0.747602 0.010633 0.982608 O\n0.241765 0.010633 0.517392 O\n0.500000 0.500000 0.500000 F\n-0.000000 0.500000 -0.000000 F\n",
"nsites": 224,
"nelements": 5,
"elements": [
"Rb",
"Mg",
"B",
"O",
"F"
],
"chemical_system": "B-F-Mg-O-Rb",
"density": 2.7685764803386563,
"density_atomic": 0.06341317915042441,
"volume": 3532.388740022677,
"volume_molar": 9.49667063011411,
"formula_full": "Rb36 Mg12 B58 O116 F2",
"formula_reduced": "Rb18Mg6B29O58F",
"formula_anonymous": "AB6C18D29E58",
"energy": -1642.10337562,
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"updated_at": "2021-11-28T01:34:48.336000Z",
"spacegroup": 15
},
{
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