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{
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"results": [
{
"id": "mp-1104937",
"created_at": "2022-09-04T14:39:28.716923Z",
"structure_string": "Pr10 Ru4\n1.0\n3.336678 8.328012 0.000000\n-3.336678 8.328012 0.000000\n0.000000 0.846448 7.388605\nPr Ru\n10 4\ndirect\n0.018996 0.796599 0.914639 Pr\n0.203401 0.981004 0.585361 Pr\n0.981004 0.203401 0.085361 Pr\n0.796599 0.018996 0.414639 Pr\n0.359345 0.207329 0.815032 Pr\n0.792671 0.640655 0.684968 Pr\n0.640655 0.792671 0.184968 Pr\n0.207329 0.359345 0.315032 Pr\n0.575381 0.424619 0.750000 Pr\n0.424619 0.575381 0.250000 Pr\n0.176952 0.601580 0.574732 Ru\n0.398420 0.823048 0.925268 Ru\n0.823048 0.398420 0.425268 Ru\n0.601580 0.176952 0.074732 Ru\n",
"nsites": 14,
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],
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"formula_full": "Pr10 Ru4",
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"spacegroup": 15
},
{
"id": "mp-1185644",
"created_at": "2022-09-04T14:39:29.237964Z",
"structure_string": "Mg16 Al12 Bi1\n1.0\n5.302107 -7.437448 0.000000\n5.302107 7.437448 0.000000\n-5.130656 0.000000 7.556741\nMg Al Bi\n16 12 1\ndirect\n0.684297 0.684298 0.287283 Mg\n0.393157 0.393157 0.709143 Mg\n0.003628 0.003628 0.003628 Mg\n0.999508 0.999508 0.347083 Mg\n0.598160 0.318478 0.001701 Mg\n0.709143 0.393157 0.393157 Mg\n0.318478 0.001701 0.598160 Mg\n0.347083 0.999508 0.999508 Mg\n0.684297 0.287283 0.684298 Mg\n0.001701 0.598160 0.318478 Mg\n0.598160 0.001701 0.318478 Mg\n0.287283 0.684298 0.684297 Mg\n0.999508 0.347083 0.999508 Mg\n0.001701 0.318478 0.598160 Mg\n0.393157 0.709143 0.393157 Mg\n0.318478 0.598160 0.001701 Mg\n0.182506 0.182506 0.816389 Al\n0.361975 0.361975 0.174267 Al\n0.819709 0.632570 0.009459 Al\n0.361975 0.174267 0.361975 Al\n0.009459 0.819709 0.632570 Al\n0.182506 0.816389 0.182506 Al\n0.009459 0.632570 0.819709 Al\n0.632570 0.009459 0.819709 Al\n0.816389 0.182506 0.182506 Al\n0.819709 0.009459 0.632570 Al\n0.174267 0.361975 0.361975 Al\n0.632570 0.819709 0.009459 Al\n0.659142 0.659142 0.659142 Bi\n",
"nsites": 29,
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"elements": [
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],
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"volume": 595.9872421986114,
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"formula_full": "Mg16 Al12 Bi1",
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"updated_at": "2021-11-28T01:34:30.859000Z",
"spacegroup": 160
},
{
"id": "mp-1101331",
"created_at": "2022-09-04T14:39:29.247994Z",
"structure_string": "Sr2 La2 I10\n1.0\n11.020959 3.216817 0.000000\n-11.020959 3.216817 0.000000\n0.000000 0.741827 7.979823\nSr La I\n2 2 10\ndirect\n0.676712 0.323288 0.750000 Sr\n0.323288 0.676712 0.250000 Sr\n0.920790 0.079210 0.750000 La\n0.079210 0.920790 0.250000 La\n0.789082 0.713326 0.606697 I\n0.805907 0.198639 0.492802 I\n0.630820 0.369180 0.250000 I\n0.801361 0.194093 0.007198 I\n0.713326 0.789082 0.106697 I\n0.286674 0.210918 0.893303 I\n0.198639 0.805907 0.992802 I\n0.369180 0.630820 0.750000 I\n0.194093 0.801361 0.507198 I\n0.210918 0.286674 0.393303 I\n",
"nsites": 14,
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"elements": [
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"La",
"I"
],
"chemical_system": "I-La-Sr",
"density": 5.054024799626777,
"density_atomic": 0.02474338083903506,
"volume": 565.8078857968211,
"volume_molar": 24.338390938474724,
"formula_full": "Sr2 La2 I10",
"formula_reduced": "SrLaI5",
"formula_anonymous": "ABC5",
"energy": -53.62708098,
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"energy_uncorrected": -49.83708098,
"band_gap": 2.1447,
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"updated_at": "2021-11-28T01:34:26.899000Z",
"spacegroup": 15
},
{
"id": "mp-1200272",
"created_at": "2022-09-04T14:39:29.262159Z",
"structure_string": "Li2 Yb2 Si12 H108 C36 N6\n1.0\n9.345849 0.000000 0.000000\n-2.621926 12.000159 0.000000\n-1.672024 -2.335899 16.922864\nLi Yb Si H C N\n2 2 12 108 36 6\ndirect\n0.324576 0.351921 0.292760 Li\n0.675424 0.648079 0.707240 Li\n0.265065 0.110947 0.251221 Yb\n0.734935 0.889053 0.748779 Yb\n0.351204 0.859769 0.174817 Si\n0.648796 0.140231 0.825183 Si\n0.081711 0.834934 0.260553 Si\n0.918289 0.165066 0.739447 Si\n0.525904 0.361352 0.185981 Si\n0.474096 0.638648 0.814019 Si\n0.217267 0.254126 0.106570 Si\n0.782733 0.745874 0.893430 Si\n0.361335 0.201152 0.439555 Si\n0.638665 0.798848 0.560445 Si\n0.115336 0.310633 0.395679 Si\n0.884664 0.689367 0.604321 Si\n0.233716 0.834192 0.033314 H\n0.766284 0.165808 0.966686 H\n0.371992 0.756145 0.044849 H\n0.628008 0.243855 0.955151 H\n0.194447 0.704292 0.072011 H\n0.805553 0.295708 0.927989 H\n0.361927 0.680624 0.233291 H\n0.638073 0.319376 0.766709 H\n0.527731 0.735222 0.194944 H\n0.472269 0.264778 0.805056 H\n0.493832 0.797067 0.287781 H\n0.506168 0.202933 0.712219 H\n0.468807 0.046123 0.133763 H\n0.531193 0.953877 0.866237 H\n0.572424 0.019057 0.219484 H\n0.427576 0.980943 0.780516 H\n0.585716 0.951041 0.125054 H\n0.414284 0.048959 0.874946 H\n0.031565 0.632797 0.194691 H\n0.968435 0.367203 0.805309 H\n0.869187 0.670977 0.221709 H\n0.130813 0.329023 0.778291 H\n0.940419 0.712690 0.134978 H\n0.059581 0.287310 0.865022 H\n0.213431 0.854186 0.398847 H\n0.786569 0.145814 0.601153 H\n0.040634 0.756087 0.387221 H\n0.959366 0.243913 0.612779 H\n0.194377 0.716378 0.349280 H\n0.805623 0.283622 0.650720 H\n0.993546 0.998277 0.326772 H\n0.006454 0.001723 0.673228 H\n0.902970 0.955122 0.228315 H\n0.097030 0.044878 0.771685 H\n0.848431 0.877185 0.305304 H\n0.151569 0.122815 0.694696 H\n0.669214 0.233989 0.120586 H\n0.330786 0.766011 0.879414 H\n0.786113 0.347219 0.185759 H\n0.213887 0.652781 0.814241 H\n0.685616 0.229379 0.223921 H\n0.314384 0.770621 0.776079 H\n0.568340 0.410407 0.336996 H\n0.431660 0.589593 0.663004 H\n0.690360 0.502840 0.290031 H\n0.309640 0.497160 0.709969 H\n0.509944 0.521562 0.292300 H\n0.490056 0.478438 0.707700 H\n0.528481 0.415101 0.048093 H\n0.471519 0.584899 0.951907 H\n0.470514 0.517803 0.111036 H\n0.529486 0.482197 0.888964 H\n0.658732 0.511534 0.118287 H\n0.341268 0.488466 0.881713 H\n0.215837 0.436303 0.052034 H\n0.784163 0.563697 0.947966 H\n0.035962 0.351323 0.045667 H\n0.964038 0.648677 0.954333 H\n0.121047 0.432133 0.136539 H\n0.878953 0.567867 0.863461 H\n0.356368 0.248807 0.987733 H\n0.643632 0.751193 0.012267 H\n0.303256 0.112566 0.015642 H\n0.696744 0.887434 0.984358 H\n0.170825 0.172631 0.964959 H\n0.829175 0.827369 0.035041 H\n0.072092 0.059214 0.127330 H\n0.927908 0.940786 0.872670 H\n0.016128 0.168490 0.187680 H\n0.983872 0.831510 0.812320 H\n0.958582 0.139859 0.085930 H\n0.041418 0.860141 0.914070 H\n0.456870 0.388799 0.526943 H\n0.543130 0.611201 0.473057 H\n0.548666 0.285138 0.555945 H\n0.451334 0.714862 0.444055 H\n0.597270 0.352535 0.473546 H\n0.402730 0.647465 0.526454 H\n0.538181 0.152612 0.344691 H\n0.461819 0.847388 0.655309 H\n0.554978 0.090916 0.431218 H\n0.445022 0.909084 0.568782 H\n0.407836 0.027080 0.357220 H\n0.592164 0.972920 0.642780 H\n0.194409 0.159718 0.545428 H\n0.805591 0.840282 0.454572 H\n0.178103 0.038393 0.476060 H\n0.821897 0.961607 0.523940 H\n0.335247 0.084203 0.548598 H\n0.664753 0.915797 0.451402 H\n0.078105 0.389358 0.265633 H\n0.921895 0.610642 0.734367 H\n0.017973 0.465565 0.344113 H\n0.982027 0.534435 0.655887 H\n0.207100 0.491176 0.336301 H\n0.792900 0.508824 0.663699 H\n0.887188 0.171727 0.326174 H\n0.112812 0.828273 0.673826 H\n0.913381 0.158068 0.428081 H\n0.086619 0.841932 0.571919 H\n0.844546 0.272225 0.397731 H\n0.155454 0.727775 0.602269 H\n0.240812 0.465874 0.506541 H\n0.759188 0.534126 0.493459 H\n0.049912 0.417673 0.512252 H\n0.950088 0.582327 0.487748 H\n0.175775 0.339665 0.545893 H\n0.824225 0.660335 0.454107 H\n0.280115 0.781256 0.071987 C\n0.719885 0.218744 0.928013 C\n0.441347 0.758869 0.227819 C\n0.558653 0.241131 0.772181 C\n0.508001 0.979864 0.162150 C\n0.491999 0.020136 0.837850 C\n0.971974 0.700944 0.196530 C\n0.028026 0.299056 0.803470 C\n0.137980 0.786017 0.357769 C\n0.862020 0.213983 0.642231 C\n0.944796 0.924512 0.281999 C\n0.055204 0.075488 0.718001 C\n0.680076 0.285354 0.178531 C\n0.319924 0.714646 0.821469 C\n0.574668 0.456545 0.285245 C\n0.425332 0.543455 0.714755 C\n0.545125 0.460016 0.108692 C\n0.454875 0.539984 0.891308 C\n0.141868 0.380321 0.084068 C\n0.858132 0.619679 0.915932 C\n0.267508 0.191406 0.010315 C\n0.732492 0.808594 0.989685 C\n0.054261 0.145645 0.130479 C\n0.945739 0.854355 0.869521 C\n0.503216 0.318300 0.504332 C\n0.496784 0.681700 0.495668 C\n0.472744 0.109692 0.387123 C\n0.527256 0.890308 0.612877 C\n0.256984 0.113319 0.508350 C\n0.743016 0.886681 0.491650 C\n0.105868 0.423307 0.328891 C\n0.894132 0.576693 0.671109 C\n0.922996 0.219322 0.385705 C\n0.077004 0.780678 0.614295 C\n0.150476 0.390200 0.499552 C\n0.849524 0.609800 0.500448 C\n0.225409 0.915589 0.222956 N\n0.774591 0.084411 0.777044 N\n0.352951 0.274647 0.186643 N\n0.647049 0.725353 0.813357 N\n0.249372 0.241460 0.366736 N\n0.750628 0.758540 0.633264 N\n",
"nsites": 166,
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"elements": [
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"H",
"C",
"N"
],
"chemical_system": "C-H-Li-N-Si-Yb",
"density": 1.1568842797511147,
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"formula_full": "Li2 Yb2 Si12 H108 C36 N6",
"formula_reduced": "LiYbSi6H54(C6N)3",
"formula_anonymous": "ABC3D6E18F54",
"energy": -869.4886110000001,
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"spacegroup": 2
},
{
"id": "mp-2186",
"created_at": "2022-09-04T14:39:29.263579Z",
"structure_string": "Np1 As1\n1.0\n0.000000 2.910123 2.910123\n2.910123 0.000000 2.910123\n2.910123 2.910123 0.000000\nNp As\n1 1\ndirect\n0.500000 0.500000 0.500000 Np\n0.000000 0.000000 0.000000 As\n",
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{
"id": "mp-1198809",
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"structure_string": "Cu8 C4 O20\n1.0\n8.940872 0.000000 0.000000\n0.000000 2.990539 0.000000\n0.000000 2.216540 12.642389\nCu C O\n8 4 20\ndirect\n0.509726 0.018483 0.720538 Cu\n0.009726 0.981517 0.779462 Cu\n0.490274 0.981517 0.279462 Cu\n0.990274 0.018483 0.220538 Cu\n0.741460 0.405360 0.879461 Cu\n0.241460 0.594640 0.620539 Cu\n0.258540 0.594640 0.120539 Cu\n0.758540 0.405360 0.379461 Cu\n0.782924 0.367838 0.628865 C\n0.282924 0.632162 0.871135 C\n0.217076 0.632162 0.371135 C\n0.717076 0.367838 0.128865 C\n0.638143 0.444024 0.634454 O\n0.138143 0.555976 0.865546 O\n0.361857 0.555976 0.365546 O\n0.861857 0.444024 0.134454 O\n0.857267 0.395282 0.717157 O\n0.357267 0.604718 0.782843 O\n0.142733 0.604718 0.282843 O\n0.642733 0.395282 0.217157 O\n0.845302 0.288039 0.547698 O\n0.345302 0.711961 0.952302 O\n0.154698 0.711961 0.452302 O\n0.654698 0.288039 0.047698 O\n0.616319 0.931538 0.847125 O\n0.116319 0.068462 0.652875 O\n0.383681 0.068462 0.152875 O\n0.883681 0.931538 0.347125 O\n0.874422 0.889714 0.897032 O\n0.374422 0.110286 0.602968 O\n0.125578 0.110286 0.102968 O\n0.625578 0.889714 0.397032 O\n",
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{
"id": "mp-1187939",
"created_at": "2022-09-04T14:39:29.278575Z",
"structure_string": "Zn1 Sn1 Rh2\n1.0\n0.000000 3.141582 3.141582\n3.141582 0.000000 3.141582\n3.141582 3.141582 0.000000\nZn Sn Rh\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Sn\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
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{
"id": "mp-1224842",
"created_at": "2022-09-04T14:39:29.284515Z",
"structure_string": "Ga2 Sn2 Se4\n1.0\n3.913727 0.000000 0.000000\n0.000000 4.571749 0.000000\n0.000000 0.000000 11.296786\nGa Sn Se\n2 2 4\ndirect\n0.000000 0.121723 0.623294 Ga\n0.000000 0.878277 0.123294 Ga\n0.500000 0.341930 0.393346 Sn\n0.500000 0.658070 0.893346 Sn\n0.000000 0.237320 0.843937 Se\n0.000000 0.762680 0.343937 Se\n0.500000 0.243156 0.139423 Se\n0.500000 0.756844 0.639423 Se\n",
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"formula_full": "Ga2 Sn2 Se4",
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