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{
"id": "mp-1202137",
"created_at": "2022-09-04T14:41:36.275446Z",
"structure_string": "Ca4 Cu2 As4 H8 O20\n1.0\n12.855151 0.000000 0.000000\n0.000000 5.881209 0.000000\n0.000000 2.175894 5.613108\nCa Cu As H O\n4 2 4 8 20\ndirect\n0.622110 0.280496 0.564375 Ca\n0.122110 0.219504 0.435625 Ca\n0.377890 0.719504 0.435625 Ca\n0.877890 0.780496 0.564375 Ca\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.000000 Cu\n0.622323 0.953199 0.228088 As\n0.122323 0.546801 0.771912 As\n0.377677 0.046801 0.771912 As\n0.877677 0.453199 0.228088 As\n0.642466 0.701861 0.702353 H\n0.142466 0.798139 0.297647 H\n0.357534 0.298139 0.297647 H\n0.857534 0.201861 0.702353 H\n0.706216 0.509295 0.910472 H\n0.206216 0.990705 0.089528 H\n0.293784 0.490705 0.089528 H\n0.793784 0.009295 0.910472 H\n0.538063 0.183366 0.238840 O\n0.038063 0.316634 0.761160 O\n0.461937 0.816634 0.761160 O\n0.961937 0.683366 0.238840 O\n0.553219 0.685926 0.309068 O\n0.053219 0.814074 0.690932 O\n0.446781 0.314074 0.690932 O\n0.946781 0.185926 0.309068 O\n0.678370 0.017576 0.954792 O\n0.178370 0.482424 0.045208 O\n0.321630 0.982424 0.045208 O\n0.821630 0.517576 0.954792 O\n0.706790 0.943181 0.455287 O\n0.206790 0.556819 0.544713 O\n0.293210 0.056819 0.544713 O\n0.793210 0.443181 0.455287 O\n0.635472 0.533339 0.822086 O\n0.135472 0.966661 0.177914 O\n0.364528 0.466661 0.177914 O\n0.864528 0.033339 0.822086 O\n",
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"spacegroup": 14
},
{
"id": "mp-1244935",
"created_at": "2022-09-04T14:41:36.281869Z",
"structure_string": "Sn30 O60\n1.0\n11.226301 -0.424126 0.136042\n-0.435761 10.938702 -0.315645\n0.139953 -0.307362 10.728060\nSn O\n30 60\ndirect\n0.761958 0.166555 0.190489 Sn\n0.567792 0.583439 0.956612 Sn\n0.905374 0.831961 0.673214 Sn\n0.555740 0.837286 0.714003 Sn\n0.013065 0.655390 0.944557 Sn\n0.796716 0.523336 0.763274 Sn\n0.477045 0.334379 0.790402 Sn\n0.448747 0.177299 0.092762 Sn\n0.074811 0.600216 0.499818 Sn\n0.407392 0.907846 0.233174 Sn\n0.904995 0.407953 0.081244 Sn\n0.210493 0.690498 0.249361 Sn\n0.304377 0.752235 0.929407 Sn\n0.616417 0.862979 0.045741 Sn\n0.551442 0.573497 0.583304 Sn\n0.253510 0.425813 0.976654 Sn\n0.045484 0.942789 0.998322 Sn\n0.125864 0.301580 0.543952 Sn\n0.907260 0.672216 0.242592 Sn\n0.654521 0.794235 0.419675 Sn\n0.018347 0.157973 0.291003 Sn\n0.291031 0.413796 0.278245 Sn\n0.986922 0.138713 0.820628 Sn\n0.617775 0.470622 0.259011 Sn\n0.265228 0.127037 0.731088 Sn\n0.247924 0.015697 0.454187 Sn\n0.813888 0.095333 0.529669 Sn\n0.522138 0.234686 0.457231 Sn\n0.696573 0.118601 0.896556 Sn\n0.824021 0.391844 0.495227 Sn\n0.025833 0.320862 0.875101 O\n0.131266 0.807908 0.899546 O\n0.470107 0.410510 0.616144 O\n0.541773 0.468524 0.098735 O\n0.912853 0.292549 0.227332 O\n0.601052 0.608031 0.389946 O\n0.227739 0.566891 0.385810 O\n0.069793 0.346471 0.002758 O\n0.504419 0.746831 0.545348 O\n0.453002 0.395397 0.343290 O\n0.291262 0.293734 0.837494 O\n0.798232 0.251250 0.018309 O\n0.551322 0.215796 0.929429 O\n0.048982 0.747664 0.607379 O\n0.252538 0.965969 0.627274 O\n0.887045 0.509404 0.928975 O\n0.384338 0.828206 0.785735 O\n0.151174 0.303887 0.345735 O\n0.058696 0.724816 0.340578 O\n0.145056 0.474785 0.602553 O\n0.297922 0.309211 0.112897 O\n0.300421 0.828031 0.364161 O\n0.932663 0.985544 0.578619 O\n0.906136 0.422042 0.661924 O\n0.789509 0.524365 0.182287 O\n0.646164 0.442507 0.844793 O\n0.836923 0.079590 0.329867 O\n0.261604 0.816342 0.117041 O\n0.928878 0.525838 0.407794 O\n0.720500 0.525312 0.589570 O\n0.414346 0.488283 0.891107 O\n0.647986 0.982806 0.489287 O\n0.021929 0.569201 0.126662 O\n0.590265 0.197602 0.214394 O\n0.446252 0.164626 0.708633 O\n0.697392 0.356406 0.361752 O\n0.700705 0.709916 0.016011 O\n0.630751 0.935436 0.862983 O\n0.470837 0.976412 0.071816 O\n0.581358 0.657492 0.765028 O\n0.146510 0.075783 0.890918 O\n0.731609 0.022595 0.059013 O\n0.815890 0.145701 0.756575 O\n0.000690 0.080871 0.112729 O\n0.956311 0.241935 0.476933 O\n0.733638 0.797850 0.610119 O\n0.188504 0.587906 0.914104 O\n0.889310 0.693134 0.799477 O\n0.106497 0.024209 0.351503 O\n0.716214 0.238172 0.553284 O\n0.931945 0.952789 0.846264 O\n0.094164 0.177217 0.676786 O\n0.279260 0.545762 0.147617 O\n0.463582 0.726197 0.014378 O\n0.273174 0.201793 0.535289 O\n0.812152 0.791837 0.333707 O\n0.382606 0.065334 0.331620 O\n0.959803 0.787307 0.078940 O\n0.578616 0.997019 0.608946 O\n0.572897 0.846100 0.251698 O\n",
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"elements": [
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],
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"volume": 1314.1750359591676,
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"formula_full": "Sn30 O60",
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"energy": -545.24558169,
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"updated_at": "2021-11-28T01:35:30.574000Z",
"spacegroup": 1
},
{
"id": "mp-37839",
"created_at": "2022-09-04T14:41:36.291048Z",
"structure_string": "Li7 Ru1 O6\n1.0\n5.356366 0.000000 0.000000\n-2.672894 4.731149 0.000000\n-2.555376 -1.542406 5.018221\nLi Ru O\n7 1 6\ndirect\n0.391862 0.857724 0.625827 Li\n0.733759 0.355692 0.036235 Li\n0.854723 0.761617 0.346624 Li\n0.150620 0.254204 0.631929 Li\n0.293234 0.635610 0.998206 Li\n0.595569 0.104910 0.357631 Li\n0.704869 0.508083 0.620797 Li\n0.006376 0.009586 0.005143 Ru\n0.153274 0.782109 0.230740 O\n0.554016 0.633034 0.802463 O\n0.121153 0.901910 0.746892 O\n0.858671 0.090777 0.236667 O\n0.466370 0.370959 0.223044 O\n0.842503 0.231786 0.759801 O\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Li-O-Ru",
"density": 3.207637063766647,
"density_atomic": 0.11008835487862113,
"volume": 127.17058053447906,
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"formula_full": "Li7 Ru1 O6",
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"spacegroup": 1
},
{
"id": "mp-1181939",
"created_at": "2022-09-04T14:41:36.294121Z",
"structure_string": "Co8 Br8 O8\n1.0\n5.818007 0.000000 0.000000\n-0.003354 6.399702 0.000000\n-0.157806 -0.022389 12.650921\nCo Br O\n8 8 8\ndirect\n0.210827 0.631523 0.996004 Co\n0.723676 0.380671 0.504546 Co\n0.789462 0.867863 0.498926 Co\n0.288214 0.131131 0.004143 Co\n0.789117 0.368773 0.003875 Co\n0.290783 0.631803 0.493747 Co\n0.214956 0.132343 0.501038 Co\n0.711720 0.869028 0.995566 Co\n0.930859 0.582999 0.359578 Br\n0.433984 0.411201 0.142232 Br\n0.064660 0.909461 0.858263 Br\n0.560099 0.084787 0.642394 Br\n0.058377 0.412669 0.639064 Br\n0.565505 0.588860 0.857747 Br\n0.934878 0.090535 0.141857 Br\n0.429680 0.907965 0.356579 Br\n0.889419 0.642182 0.048843 O\n0.400807 0.357111 0.453173 O\n0.114008 0.859000 0.545855 O\n0.609864 0.141571 0.951335 O\n0.110409 0.357953 0.951153 O\n0.607702 0.642489 0.549445 O\n0.880982 0.139577 0.455932 O\n0.390014 0.858501 0.048700 O\n",
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"density": 4.366732232094547,
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"volume": 471.0382066426743,
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"formula_full": "Co8 Br8 O8",
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{
"id": "mp-1187001",
"created_at": "2022-09-04T14:41:36.831609Z",
"structure_string": "Sm2 Tl1 In1\n1.0\n0.000000 3.854245 3.854245\n3.854245 0.000000 3.854245\n3.854245 3.854245 0.000000\nSm Tl In\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Sm\n0.750000 0.750000 0.750000 Sm\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 In\n",
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"density": 8.989544930148355,
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"formula_full": "Sm2 Tl1 In1",
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"spacegroup": 225
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{
"id": "mp-722787",
"created_at": "2022-09-04T14:41:36.349104Z",
"structure_string": "K8 P8 H14 Ru4 O36\n1.0\n9.413162 0.000000 0.000000\n0.000000 9.230393 0.000000\n0.000000 9.120088 10.462426\nK P H Ru O\n8 8 14 4 36\ndirect\n0.774361 0.209878 0.652202 K\n0.622411 0.625689 0.218622 K\n0.122411 0.374311 0.281378 K\n0.274361 0.790122 0.847798 K\n0.725639 0.209878 0.152202 K\n0.877589 0.625689 0.718622 K\n0.377589 0.374311 0.781378 K\n0.225639 0.790122 0.347798 K\n0.285572 0.820699 0.077106 P\n0.367235 0.244593 0.537399 P\n0.867235 0.755407 0.962601 P\n0.785572 0.179301 0.422894 P\n0.214428 0.820699 0.577106 P\n0.132765 0.244593 0.037399 P\n0.632765 0.755407 0.462601 P\n0.714428 0.179301 0.922894 P\n0.500000 0.500000 0.500000 H\n0.898173 0.554034 0.368868 H\n0.126648 0.270157 0.633319 H\n0.628258 0.988527 0.899069 H\n0.128258 0.011473 0.600931 H\n0.626648 0.729843 0.866681 H\n0.398173 0.445966 0.131132 H\n0.000000 0.500000 0.000000 H\n0.601827 0.554034 0.868868 H\n0.373352 0.270157 0.133319 H\n0.871742 0.988527 0.399069 H\n0.371742 0.011473 0.100931 H\n0.873352 0.729843 0.366681 H\n0.101827 0.445966 0.631132 H\n0.963803 0.893903 0.106797 Ru\n0.036197 0.106097 0.893203 Ru\n0.463803 0.106097 0.393203 Ru\n0.536197 0.893903 0.606797 Ru\n0.067321 0.316783 0.668518 O\n0.593409 0.110602 0.879694 O\n0.388198 0.417348 0.531862 O\n0.239685 0.995818 0.937344 O\n0.157591 0.757308 0.169259 O\n0.896151 0.689284 0.098093 O\n0.978774 0.916661 0.868124 O\n0.213244 0.175438 0.581690 O\n0.347463 0.658351 0.089228 O\n0.847463 0.341649 0.410772 O\n0.713244 0.824562 0.918310 O\n0.396151 0.310716 0.401907 O\n0.478774 0.083339 0.631876 O\n0.657591 0.242692 0.330741 O\n0.739685 0.004182 0.562656 O\n0.888198 0.582652 0.968138 O\n0.093409 0.889398 0.620306 O\n0.567321 0.683217 0.831482 O\n0.432679 0.316783 0.168518 O\n0.906591 0.110602 0.379694 O\n0.111802 0.417348 0.031862 O\n0.260315 0.995818 0.437344 O\n0.342409 0.757308 0.669259 O\n0.521226 0.916661 0.368124 O\n0.603849 0.689284 0.598093 O\n0.286756 0.175438 0.081690 O\n0.152537 0.658351 0.589228 O\n0.652537 0.341649 0.910772 O\n0.786756 0.824562 0.418310 O\n0.021226 0.083339 0.131876 O\n0.103849 0.310716 0.901907 O\n0.842409 0.242692 0.830741 O\n0.760315 0.004182 0.062656 O\n0.611802 0.582652 0.468138 O\n0.406591 0.889398 0.120306 O\n0.932679 0.683217 0.331482 O\n",
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"formula_full": "K8 P8 H14 Ru4 O36",
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"energy": -460.26075272,
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"spacegroup": 14
},
{
"id": "mp-1205537",
"created_at": "2022-09-04T14:41:36.370801Z",
"structure_string": "Rb3 Ru1 F6\n1.0\n-4.195433 -7.068452 0.687882\n-2.906821 6.274339 -0.484426\n0.302519 1.004290 -7.171971\nRb Ru F\n3 1 6\ndirect\n0.000000 0.000000 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.000000 0.500000 0.000000 Rb\n0.000000 0.000000 0.000000 Ru\n0.080319 0.266191 0.792799 F\n0.919681 0.733809 0.207201 F\n0.812674 0.747655 0.806787 F\n0.187326 0.252345 0.193213 F\n0.771058 0.010466 0.044106 F\n0.228942 0.989534 0.955894 F\n",
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"formula_full": "Rb3 Ru1 F6",
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{
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{
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"structure_string": "Rb4 Si2 P8 O26\n1.0\n4.927695 0.000000 0.000000\n1.119869 7.799295 0.000000\n1.705011 1.427087 15.301883\nRb Si P O\n4 2 8 26\ndirect\n0.725420 0.696525 0.972203 Rb\n0.274580 0.303475 0.027797 Rb\n0.321891 0.257311 0.510684 Rb\n0.678109 0.742689 0.489316 Rb\n0.455220 0.056904 0.758400 Si\n0.544780 0.943097 0.241600 Si\n0.682750 0.319077 0.210756 P\n0.317250 0.680923 0.789244 P\n0.106645 0.794220 0.150059 P\n0.328006 0.597648 0.305545 P\n0.979988 0.089306 0.336558 P\n0.020012 0.910694 0.663442 P\n0.893355 0.205780 0.849941 P\n0.671994 0.402352 0.694455 P\n0.805575 0.276563 0.935681 O\n0.289696 0.017797 0.327542 O\n0.512430 0.590616 0.711560 O\n0.487570 0.409384 0.288440 O\n0.459461 0.274769 0.710752 O\n0.798726 0.870878 0.156888 O\n0.549370 0.161742 0.194487 O\n0.194425 0.723437 0.064319 O\n0.283707 0.928754 0.172707 O\n0.716293 0.071246 0.827293 O\n0.738174 0.437497 0.132005 O\n0.450630 0.838258 0.805513 O\n0.201274 0.129122 0.843112 O\n0.710304 0.982203 0.672458 O\n0.182604 0.580873 0.394609 O\n0.115751 0.846883 0.576647 O\n0.869861 0.362106 0.771006 O\n0.046137 0.751490 0.741805 O\n0.817396 0.419127 0.605391 O\n0.540539 0.725231 0.289248 O\n0.261826 0.562503 0.867995 O\n0.953863 0.248510 0.258195 O\n0.884249 0.153117 0.423353 O\n0.806105 0.956027 0.310844 O\n0.193895 0.043973 0.689156 O\n0.130139 0.637894 0.228994 O\n",
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"formula_full": "Rb4 Si2 P8 O26",
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},
{
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"structure_string": "Sr2 Li1 Pr2 Fe2 Ru2 O12\n1.0\n0.060082 -5.736705 -0.112289\n-5.630161 0.056060 0.062802\n0.092068 -0.155838 -8.125614\nSr Li Pr Fe Ru O\n2 1 2 2 2 12\ndirect\n0.442121 0.501775 0.689039 Sr\n0.977124 0.011057 0.261701 Sr\n0.729786 0.464828 0.888181 Li\n0.026848 0.984672 0.759656 Pr\n0.475003 0.477299 0.247658 Pr\n0.049275 0.499912 0.023804 Fe\n0.499807 0.003131 0.497097 Fe\n0.984129 0.510613 0.500639 Ru\n0.514117 0.992873 0.000380 Ru\n0.984649 0.408748 0.743957 O\n0.484276 0.081710 0.756807 O\n0.027694 0.575075 0.264892 O\n0.516943 0.903043 0.247634 O\n0.241965 0.257623 0.460252 O\n0.739372 0.267663 0.059768 O\n0.790843 0.780095 0.957931 O\n0.234675 0.770623 0.537080 O\n0.759201 0.780757 0.547838 O\n0.294650 0.727670 0.942035 O\n0.253819 0.214082 0.053291 O\n0.711797 0.286751 0.452030 O\n",
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],
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"formula_full": "Sr2 Li1 Pr2 Fe2 Ru2 O12",
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{
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"structure_string": "Sr6 Mg23\n1.0\n0.000000 7.460411 7.460411\n7.460411 0.000000 7.460411\n7.460411 7.460411 0.000000\nSr Mg\n6 23\ndirect\n0.207176 0.207176 0.792824 Sr\n0.207176 0.792824 0.792824 Sr\n0.792824 0.207176 0.207176 Sr\n0.207176 0.792824 0.207176 Sr\n0.792824 0.207176 0.792824 Sr\n0.792824 0.792824 0.207176 Sr\n0.500000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.622099 0.133704 0.622099 Mg\n0.377901 0.377901 0.866296 Mg\n0.866296 0.377901 0.377901 Mg\n0.377901 0.377901 0.377901 Mg\n0.133704 0.622099 0.622099 Mg\n0.622099 0.622099 0.622099 Mg\n0.622099 0.622099 0.133704 Mg\n0.377901 0.866296 0.377901 Mg\n0.825424 0.523729 0.825424 Mg\n0.174576 0.174576 0.476271 Mg\n0.476271 0.174576 0.174576 Mg\n0.174576 0.174576 0.174576 Mg\n0.523729 0.825424 0.825424 Mg\n0.825424 0.825424 0.825424 Mg\n0.825424 0.825424 0.523729 Mg\n0.174576 0.476271 0.174576 Mg\n",
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{
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"created_at": "2022-09-04T14:41:36.321043Z",
"structure_string": "Ca1 Sm1 Mn1 Sn1 O6\n1.0\n0.000000 -4.016266 -4.016266\n4.016266 0.000000 -4.016266\n4.016266 -4.016266 0.000000\nCa Sm Mn Sn O\n1 1 1 1 6\ndirect\n0.000000 0.000000 0.000000 Ca\n0.750000 0.750000 0.750000 Sm\n0.500000 0.500000 0.500000 Mn\n0.250000 0.250000 0.250000 Sn\n0.731912 0.268088 0.268088 O\n0.268088 0.731912 0.731912 O\n0.731912 0.268088 0.731912 O\n0.268088 0.731912 0.268088 O\n0.731912 0.731912 0.268088 O\n0.268088 0.268088 0.731912 O\n",
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"formula_full": "Ca1 Sm1 Mn1 Sn1 O6",
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]
}