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{
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{
"id": "mp-23860",
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"structure_string": "Sr2 H2 Cl2\n1.0\n4.127924 0.000000 0.000000\n0.000000 4.127924 0.000000\n0.000000 0.000000 7.037324\nSr H Cl\n2 2 2\ndirect\n0.000000 0.500000 0.799867 Sr\n0.500000 0.000000 0.200133 Sr\n0.500000 0.500000 0.000000 H\n0.000000 0.000000 0.000000 H\n0.500000 0.000000 0.650241 Cl\n0.000000 0.500000 0.349759 Cl\n",
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{
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"structure_string": "Li1 Ge1 Au2\n1.0\n0.000000 3.234297 3.234297\n3.234297 0.000000 3.234297\n3.234297 3.234297 0.000000\nLi Ge Au\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Ge\n0.750000 0.750000 0.750000 Au\n0.250000 0.250000 0.250000 Au\n",
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{
"id": "mp-1173631",
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"structure_string": "Na4 Mg12 Si16 O44 F4\n1.0\n8.286284 0.000000 0.000000\n1.350816 9.945372 0.000000\n2.365525 0.275088 11.451664\nNa Mg Si O F\n4 12 16 44 4\ndirect\n0.749830 0.270122 0.203544 Na\n0.476801 0.223049 0.556317 Na\n0.250170 0.729878 0.796456 Na\n0.523199 0.776951 0.443683 Na\n0.896004 0.738966 0.739093 Mg\n0.073858 0.776381 0.041253 Mg\n0.429825 0.884742 0.117600 Mg\n0.103996 0.261034 0.260907 Mg\n0.803397 0.019192 0.474185 Mg\n0.196603 0.980808 0.525815 Mg\n0.570175 0.115258 0.882400 Mg\n0.926142 0.223619 0.958747 Mg\n0.842406 0.294664 0.707806 Mg\n0.424759 0.321116 0.053790 Mg\n0.575241 0.678884 0.946210 Mg\n0.157594 0.705336 0.292194 Mg\n0.204399 0.079637 0.022346 Si\n0.518808 0.954328 0.697028 Si\n0.863620 0.029627 0.683372 Si\n0.207785 0.107059 0.749146 Si\n0.792215 0.892941 0.250854 Si\n0.136380 0.970373 0.316628 Si\n0.766364 0.535800 0.570396 Si\n0.481192 0.045672 0.302972 Si\n0.031299 0.480548 0.108692 Si\n0.795601 0.920363 0.977654 Si\n0.489976 0.562203 0.204059 Si\n0.816013 0.588753 0.296241 Si\n0.183987 0.411247 0.703759 Si\n0.510024 0.437797 0.795941 Si\n0.968701 0.519452 0.891308 Si\n0.233636 0.464200 0.429604 Si\n0.792431 0.668625 0.623282 O\n0.146895 0.121341 0.893337 O\n0.236712 0.913776 0.029565 O\n0.957084 0.844516 0.888902 O\n0.853105 0.878659 0.106663 O\n0.005868 0.626729 0.193166 O\n0.392518 0.066842 0.435563 O\n0.656698 0.614011 0.229199 O\n0.382272 0.138505 0.014696 O\n0.026060 0.090044 0.396126 O\n0.222295 0.846590 0.392164 O\n0.276683 0.961761 0.678172 O\n0.723317 0.038239 0.321828 O\n0.777705 0.153410 0.607836 O\n0.973940 0.909956 0.603874 O\n0.617728 0.861495 0.985304 O\n0.297958 0.034872 0.235131 O\n0.343302 0.385989 0.770801 O\n0.793296 0.756002 0.338382 O\n0.638446 0.445352 0.662993 O\n0.607482 0.933158 0.564437 O\n0.994132 0.373271 0.806834 O\n0.042916 0.155484 0.111098 O\n0.265483 0.464256 0.562751 O\n0.206704 0.243998 0.661618 O\n0.428724 0.098239 0.759846 O\n0.800417 0.615063 0.877098 O\n0.763288 0.086224 0.970435 O\n0.979695 0.110190 0.747150 O\n0.207569 0.331375 0.376718 O\n0.097736 0.573842 0.754583 O\n0.457100 0.572437 0.868502 O\n0.612437 0.312457 0.860523 O\n0.918231 0.414141 0.018959 O\n0.081769 0.585859 0.981041 O\n0.387563 0.687543 0.139477 O\n0.542900 0.427563 0.131498 O\n0.902264 0.426158 0.245417 O\n0.020305 0.889810 0.252850 O\n0.199583 0.384937 0.122902 O\n0.571276 0.901761 0.240154 O\n0.734517 0.535744 0.437249 O\n0.361554 0.554648 0.337007 O\n0.702042 0.965128 0.764869 O\n0.485438 0.817275 0.778756 F\n0.514562 0.182725 0.221244 F\n0.929732 0.413598 0.570518 F\n0.070268 0.586402 0.429482 F\n",
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"elements": [
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"Mg",
"Si",
"O",
"F"
],
"chemical_system": "F-Mg-Na-O-Si",
"density": 2.8380609239043215,
"density_atomic": 0.08476967999365449,
"volume": 943.733655783394,
"volume_molar": 7.104121143846233,
"formula_full": "Na4 Mg12 Si16 O44 F4",
"formula_reduced": "NaMg3Si4O11F",
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"energy": -575.95231002,
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"spacegroup": 2
},
{
"id": "mp-29080",
"created_at": "2022-09-04T14:48:11.527182Z",
"structure_string": "Na6 Y2 Br12\n1.0\n7.767496 0.000000 0.000000\n0.000000 7.305582 0.000000\n0.000000 7.192737 10.930781\nNa Y Br\n6 2 12\ndirect\n0.500000 0.500000 0.000000 Na\n0.585100 0.707135 0.264834 Na\n0.085100 0.292865 0.235166 Na\n0.000000 0.500000 0.500000 Na\n0.914900 0.707135 0.764834 Na\n0.414900 0.292865 0.735166 Na\n0.500000 0.000000 0.500000 Y\n0.000000 0.000000 0.000000 Y\n0.678923 0.618586 0.565300 Br\n0.178923 0.381414 0.934700 Br\n0.306116 0.751440 0.080194 Br\n0.806116 0.248560 0.419806 Br\n0.693884 0.248560 0.919806 Br\n0.193884 0.751440 0.580194 Br\n0.062899 0.096674 0.762024 Br\n0.562899 0.903326 0.737976 Br\n0.937101 0.903326 0.237976 Br\n0.437101 0.096674 0.262024 Br\n0.821077 0.618586 0.065300 Br\n0.321077 0.381414 0.434700 Br\n",
"nsites": 20,
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"elements": [
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"Y",
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],
"chemical_system": "Br-Na-Y",
"density": 3.412207132479467,
"density_atomic": 0.03224355690475825,
"volume": 620.2789617496747,
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"formula_full": "Na6 Y2 Br12",
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"updated_at": "2021-11-28T01:38:30.157000Z",
"spacegroup": 14
},
{
"id": "mp-505088",
"created_at": "2022-09-04T14:48:09.607168Z",
"structure_string": "Nb8 Te32 I8\n1.0\n16.137289 0.000000 0.000000\n0.000000 8.169770 0.000000\n0.000000 2.104597 13.307114\nNb Te I\n8 32 8\ndirect\n0.749269 0.246240 0.504465 Nb\n0.244151 0.754872 0.244372 Nb\n0.755849 0.245128 0.755628 Nb\n0.750731 0.246240 0.004465 Nb\n0.249269 0.753760 0.995535 Nb\n0.250731 0.753760 0.495535 Nb\n0.255849 0.754872 0.744372 Nb\n0.744151 0.245128 0.255628 Nb\n0.219252 0.474029 0.647207 Te\n0.780748 0.525971 0.352793 Te\n0.167633 0.989528 0.834904 Te\n0.890921 0.256767 0.375469 Te\n0.667633 0.010472 0.665096 Te\n0.109079 0.743233 0.624531 Te\n0.664518 0.477335 0.603120 Te\n0.719252 0.525971 0.852793 Te\n0.790567 0.967145 0.908743 Te\n0.340044 0.522928 0.885952 Te\n0.342720 0.982592 0.860087 Te\n0.835482 0.477335 0.103120 Te\n0.609079 0.256767 0.875469 Te\n0.709433 0.967145 0.408743 Te\n0.290567 0.032855 0.591257 Te\n0.164518 0.522665 0.896880 Te\n0.335482 0.522665 0.396880 Te\n0.840044 0.477072 0.614048 Te\n0.157280 0.982592 0.360087 Te\n0.899160 0.240017 0.885353 Te\n0.390921 0.743233 0.124531 Te\n0.842720 0.017408 0.639913 Te\n0.657280 0.017408 0.139913 Te\n0.209433 0.032855 0.091257 Te\n0.332367 0.989528 0.334904 Te\n0.159956 0.522928 0.385952 Te\n0.100840 0.759983 0.114647 Te\n0.280748 0.474029 0.147207 Te\n0.399160 0.759983 0.614647 Te\n0.600840 0.240017 0.385353 Te\n0.832367 0.010472 0.165096 Te\n0.659956 0.477072 0.114048 Te\n0.969430 0.620037 0.856224 I\n0.034662 0.125441 0.617324 I\n0.530570 0.620037 0.356224 I\n0.465338 0.125441 0.117324 I\n0.469430 0.379963 0.643776 I\n0.534662 0.874559 0.882676 I\n0.030570 0.379963 0.143776 I\n0.965338 0.874559 0.382676 I\n",
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{
"id": "mp-1198636",
"created_at": "2022-09-04T14:48:11.533455Z",
"structure_string": "Ba20 V16 Cl8 O56\n1.0\n10.232951 0.000000 0.000000\n0.000000 11.803023 0.000000\n0.000000 0.000000 15.399300\nBa V Cl O\n20 16 8 56\ndirect\n0.820587 0.275782 0.791708 Ba\n0.820587 0.724218 0.791708 Ba\n0.820587 0.275782 0.208292 Ba\n0.820587 0.724218 0.208292 Ba\n0.179413 0.224218 0.708292 Ba\n0.179413 0.775782 0.708292 Ba\n0.179413 0.224218 0.291708 Ba\n0.179413 0.775782 0.291708 Ba\n0.634916 0.000000 0.294226 Ba\n0.634916 0.000000 0.705774 Ba\n0.365084 0.500000 0.205774 Ba\n0.365084 0.500000 0.794226 Ba\n0.352172 0.500000 0.500000 Ba\n0.647828 0.000000 0.000000 Ba\n0.832645 0.264240 0.500000 Ba\n0.832645 0.735760 0.500000 Ba\n0.167355 0.235760 0.000000 Ba\n0.167355 0.764240 0.000000 Ba\n0.325445 0.000000 0.500000 Ba\n0.674555 0.500000 0.000000 Ba\n0.017075 0.500000 0.381418 V\n0.017075 0.500000 0.618582 V\n0.982925 0.000000 0.118582 V\n0.982925 0.000000 0.881418 V\n0.501566 0.252666 0.383495 V\n0.501566 0.747334 0.383495 V\n0.501566 0.252666 0.616505 V\n0.501566 0.747334 0.616505 V\n0.498434 0.247334 0.116505 V\n0.498434 0.752666 0.116505 V\n0.498434 0.247334 0.883495 V\n0.498434 0.752666 0.883495 V\n0.016463 0.500000 0.882598 V\n0.016463 0.500000 0.117402 V\n0.983537 0.000000 0.617402 V\n0.983537 0.000000 0.382598 V\n0.655756 0.000000 0.500000 Cl\n0.344244 0.500000 0.000000 Cl\n0.678910 0.500000 0.500000 Cl\n0.321090 0.000000 0.000000 Cl\n0.166999 0.754157 0.500000 Cl\n0.166999 0.245843 0.500000 Cl\n0.833001 0.745843 0.000000 Cl\n0.833001 0.254157 0.000000 Cl\n0.011864 0.500000 0.500000 O\n0.988136 0.000000 0.000000 O\n0.944322 0.376165 0.346011 O\n0.944322 0.623835 0.346011 O\n0.944322 0.376165 0.653989 O\n0.944322 0.623835 0.653989 O\n0.055678 0.123835 0.153989 O\n0.055678 0.876165 0.153989 O\n0.055678 0.123835 0.846011 O\n0.055678 0.876165 0.846011 O\n0.176860 0.500000 0.348473 O\n0.176860 0.500000 0.651527 O\n0.823140 0.000000 0.151527 O\n0.823140 0.000000 0.848473 O\n0.658574 0.239183 0.344969 O\n0.658574 0.760817 0.344969 O\n0.658574 0.239183 0.655031 O\n0.658574 0.760817 0.655031 O\n0.341426 0.260817 0.155031 O\n0.341426 0.739183 0.155031 O\n0.341426 0.260817 0.844969 O\n0.341426 0.739183 0.844969 O\n0.418424 0.130160 0.359271 O\n0.418424 0.869840 0.359271 O\n0.418424 0.130160 0.640729 O\n0.418424 0.869840 0.640729 O\n0.581576 0.369840 0.140729 O\n0.581576 0.630160 0.140729 O\n0.581576 0.369840 0.859271 O\n0.581576 0.630160 0.859271 O\n0.412844 0.362976 0.341918 O\n0.412844 0.637024 0.341918 O\n0.412844 0.362976 0.658082 O\n0.412844 0.637024 0.658082 O\n0.587156 0.137024 0.158082 O\n0.587156 0.862976 0.158082 O\n0.587156 0.137024 0.841918 O\n0.587156 0.862976 0.841918 O\n0.507748 0.273136 0.500000 O\n0.507748 0.726864 0.500000 O\n0.492252 0.226864 0.000000 O\n0.492252 0.773136 0.000000 O\n0.088360 0.379519 0.842265 O\n0.088360 0.620481 0.842265 O\n0.088360 0.379519 0.157735 O\n0.088360 0.620481 0.157735 O\n0.911640 0.120481 0.657735 O\n0.911640 0.879519 0.657735 O\n0.911640 0.120481 0.342265 O\n0.911640 0.879519 0.342265 O\n0.852953 0.500000 0.855250 O\n0.852953 0.500000 0.144750 O\n0.147047 0.000000 0.644750 O\n0.147047 0.000000 0.355250 O\n0.030254 0.500000 0.000000 O\n0.969746 0.000000 0.500000 O\n",
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{
"id": "mp-1022384",
"created_at": "2022-09-04T14:48:09.357302Z",
"structure_string": "Hf2 Mg12 Zr2\n1.0\n5.100769 0.000000 0.000000\n0.000000 6.065632 0.000000\n0.000000 0.000000 11.633772\nHf Mg Zr\n2 12 2\ndirect\n0.500000 0.500000 0.172035 Hf\n0.500000 0.000000 0.672035 Hf\n0.500000 0.250443 0.423177 Mg\n0.500000 0.749557 0.423177 Mg\n0.000000 0.750833 0.079961 Mg\n0.000000 0.249167 0.079961 Mg\n0.000000 0.000000 0.325863 Mg\n0.000000 0.500000 0.323518 Mg\n0.500000 0.750443 0.923177 Mg\n0.500000 0.249557 0.923177 Mg\n0.000000 0.250833 0.579961 Mg\n0.000000 0.749167 0.579961 Mg\n0.000000 0.500000 0.825863 Mg\n0.000000 0.000000 0.823518 Mg\n0.500000 0.000000 0.172305 Zr\n0.500000 0.500000 0.672305 Zr\n",
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{
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