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{
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{
"id": "mp-1233804",
"created_at": "2022-09-04T14:43:04.880133Z",
"structure_string": "Mg1 Te4 H4 O6 F8\n1.0\n5.139944 -0.175353 0.108991\n2.356896 5.893463 0.717694\n2.770126 1.097497 11.818815\nMg Te H O F\n1 4 4 6 8\ndirect\n0.031834 0.675079 0.399679 Mg\n0.775649 0.268948 0.897276 Te\n0.924825 0.728736 0.087472 Te\n0.458026 0.790673 0.631768 Te\n0.795643 0.215299 0.378119 Te\n0.186435 0.311921 0.750395 H\n0.255793 0.752533 0.195493 H\n0.664661 0.828510 0.791302 H\n0.912302 0.244400 0.157011 H\n0.739711 0.645606 0.529303 O\n0.922337 0.053991 0.034789 O\n0.665535 0.701216 0.759142 O\n0.926748 0.338102 0.206124 O\n0.086542 0.191836 0.777344 O\n0.060363 0.739339 0.223282 O\n0.377961 0.437396 0.387698 F\n0.382219 0.485567 0.708956 F\n0.545686 0.828414 0.188304 F\n0.710656 0.982082 0.877314 F\n0.166879 0.915767 0.416108 F\n0.607886 0.074504 0.582215 F\n0.341750 0.626871 0.030819 F\n0.981559 0.444460 0.936515 F\n",
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{
"id": "mp-1077209",
"created_at": "2022-09-04T14:43:04.881853Z",
"structure_string": "Tm2 Cu4\n1.0\n-2.143839 3.334365 3.602312\n2.143839 -3.334365 3.602312\n2.143839 3.334365 -3.602312\nTm Cu\n2 4\ndirect\n0.707084 0.457084 0.250000 Tm\n0.292916 0.542916 0.750000 Tm\n0.883072 0.834656 0.048417 Cu\n0.116928 0.165344 0.951583 Cu\n0.713761 0.165344 0.548417 Cu\n0.286239 0.834656 0.451583 Cu\n",
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"updated_at": "2021-11-28T01:36:04.526000Z",
"spacegroup": 74
},
{
"id": "mp-779050",
"created_at": "2022-09-04T14:43:04.903442Z",
"structure_string": "Li18 V28 O70\n1.0\n4.826874 0.000000 0.000000\n0.000000 15.007413 0.000000\n0.000000 6.456845 19.722313\nLi V O\n18 28 70\ndirect\n0.609673 0.000000 0.750000 Li\n0.651417 0.863344 0.924960 Li\n0.390327 0.000000 0.250000 Li\n0.633737 0.778498 0.699092 Li\n0.348583 0.863344 0.424960 Li\n0.637857 0.649366 0.887328 Li\n0.366263 0.778498 0.199092 Li\n0.643647 0.573490 0.645699 Li\n0.362143 0.649366 0.387328 Li\n0.643647 0.426510 0.854301 Li\n0.356353 0.573490 0.145699 Li\n0.637857 0.350634 0.612672 Li\n0.356353 0.426510 0.354301 Li\n0.633737 0.221502 0.800908 Li\n0.362143 0.350634 0.112672 Li\n0.651417 0.136656 0.575040 Li\n0.366263 0.221502 0.300908 Li\n0.348583 0.136656 0.075040 Li\n0.078003 0.933607 0.652698 V\n0.068878 0.855104 0.816698 V\n0.875281 0.908419 0.518787 V\n0.107105 0.698817 0.974601 V\n0.921997 0.933607 0.152698 V\n0.931122 0.855104 0.316698 V\n0.104445 0.722113 0.608167 V\n0.159751 0.599353 0.768844 V\n0.124719 0.908419 0.018787 V\n0.892895 0.698817 0.474601 V\n0.104541 0.489390 0.932894 V\n0.895555 0.722113 0.108167 V\n0.104541 0.510610 0.567106 V\n0.159751 0.400647 0.731156 V\n0.840249 0.599353 0.268844 V\n0.895459 0.489390 0.432894 V\n0.104445 0.277887 0.891833 V\n0.895459 0.510610 0.067106 V\n0.107105 0.301183 0.525399 V\n0.875281 0.091581 0.981213 V\n0.840249 0.400647 0.231156 V\n0.895555 0.277887 0.391833 V\n0.068878 0.144896 0.683302 V\n0.078003 0.066393 0.847302 V\n0.892895 0.301183 0.025399 V\n0.124719 0.091581 0.481213 V\n0.931122 0.144896 0.183302 V\n0.921997 0.066393 0.347302 V\n0.955707 0.991242 0.941150 O\n0.924535 0.960244 0.823542 O\n0.421319 0.928599 0.660190 O\n0.413056 0.869156 0.820221 O\n0.044293 0.991242 0.441150 O\n0.949951 0.845769 0.738401 O\n0.941380 0.761025 0.884850 O\n0.444805 0.708234 0.957486 O\n0.544725 0.899330 0.501820 O\n0.942433 0.836758 0.614677 O\n0.075465 0.960244 0.323542 O\n0.043721 0.797075 0.508872 O\n0.941495 0.583067 0.968181 O\n0.396321 0.674135 0.781874 O\n0.578681 0.928599 0.160190 O\n0.586944 0.869156 0.320221 O\n0.440930 0.705511 0.627341 O\n0.943328 0.651612 0.699253 O\n0.050049 0.845769 0.238401 O\n0.058620 0.761025 0.384850 O\n0.945128 0.553318 0.839885 O\n0.555195 0.708234 0.457486 O\n0.441264 0.501903 0.913078 O\n0.455275 0.899330 0.001820 O\n0.057567 0.836758 0.114677 O\n0.943545 0.626770 0.573610 O\n0.337892 0.500000 0.750000 O\n0.956279 0.797075 0.008872 O\n0.058505 0.583067 0.468181 O\n0.603679 0.674135 0.281874 O\n0.943545 0.373230 0.926390 O\n0.559070 0.705511 0.127341 O\n0.441264 0.498097 0.586922 O\n0.056672 0.651612 0.199253 O\n0.945128 0.446682 0.660115 O\n0.054872 0.553318 0.339885 O\n0.943328 0.348388 0.800747 O\n0.558736 0.501903 0.413078 O\n0.440930 0.294489 0.872659 O\n0.056455 0.626770 0.073610 O\n0.396321 0.325865 0.718126 O\n0.941495 0.416933 0.531819 O\n0.043721 0.202925 0.991128 O\n0.662108 0.500000 0.250000 O\n0.056455 0.373230 0.426390 O\n0.942433 0.163242 0.885323 O\n0.544725 0.100670 0.998180 O\n0.558736 0.498097 0.086922 O\n0.444805 0.291766 0.542514 O\n0.054872 0.446682 0.160115 O\n0.941380 0.238975 0.615150 O\n0.949951 0.154231 0.761599 O\n0.056672 0.348388 0.300747 O\n0.559070 0.294489 0.372659 O\n0.413056 0.130844 0.679779 O\n0.421319 0.071401 0.839810 O\n0.603679 0.325865 0.218126 O\n0.058505 0.416933 0.031819 O\n0.956279 0.202925 0.491128 O\n0.924535 0.039756 0.676458 O\n0.057567 0.163242 0.385323 O\n0.455275 0.100670 0.498180 O\n0.555195 0.291766 0.042514 O\n0.058620 0.238975 0.115150 O\n0.050049 0.154231 0.261599 O\n0.955707 0.008758 0.558850 O\n0.586944 0.130844 0.179779 O\n0.578681 0.071401 0.339810 O\n0.075465 0.039756 0.176458 O\n0.044293 0.008758 0.058850 O\n",
"nsites": 116,
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"elements": [
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],
"chemical_system": "Li-O-V",
"density": 3.104811867802737,
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"volume": 1428.6624938428006,
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"formula_full": "Li18 V28 O70",
"formula_reduced": "Li9V14O35",
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"energy": -916.52150656,
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"updated_at": "2021-11-28T01:36:10.499000Z",
"spacegroup": 13
},
{
"id": "mp-1200444",
"created_at": "2022-09-04T14:43:04.910225Z",
"structure_string": "Ba32 Si24 Sn4\n1.0\n8.826677 0.000000 0.000000\n0.000000 8.834765 0.000000\n0.000000 0.000000 27.433037\nBa Si Sn\n32 24 4\ndirect\n0.179586 0.550252 0.413840 Ba\n0.320414 0.949748 0.913840 Ba\n0.320414 0.050252 0.586160 Ba\n0.179586 0.449748 0.086160 Ba\n0.820414 0.449748 0.586160 Ba\n0.679586 0.050252 0.086160 Ba\n0.679586 0.949748 0.413840 Ba\n0.820414 0.550252 0.913840 Ba\n0.491517 0.685365 0.185863 Ba\n0.008483 0.814635 0.685863 Ba\n0.008483 0.185365 0.814137 Ba\n0.491517 0.314635 0.314137 Ba\n0.508483 0.314635 0.814137 Ba\n0.991517 0.185365 0.314137 Ba\n0.991517 0.814635 0.185863 Ba\n0.508483 0.685365 0.685863 Ba\n0.493198 0.711785 0.021835 Ba\n0.006802 0.788215 0.521835 Ba\n0.006802 0.211785 0.978165 Ba\n0.493198 0.288215 0.478165 Ba\n0.506802 0.288215 0.978165 Ba\n0.993198 0.211785 0.478165 Ba\n0.993198 0.788215 0.021835 Ba\n0.506802 0.711785 0.521835 Ba\n0.369562 0.825268 0.324828 Ba\n0.130438 0.674732 0.824828 Ba\n0.130438 0.325268 0.675172 Ba\n0.369562 0.174732 0.175172 Ba\n0.630438 0.174732 0.675172 Ba\n0.869562 0.325268 0.175172 Ba\n0.869562 0.674732 0.324828 Ba\n0.630438 0.825268 0.824828 Ba\n0.267545 0.868638 0.107668 Si\n0.232455 0.631362 0.607668 Si\n0.232455 0.368638 0.892332 Si\n0.267545 0.131362 0.392332 Si\n0.732455 0.131362 0.892332 Si\n0.767545 0.368638 0.392332 Si\n0.767545 0.631362 0.107668 Si\n0.732455 0.868638 0.607668 Si\n0.292860 0.059919 0.045960 Si\n0.207140 0.440081 0.545960 Si\n0.207140 0.559919 0.954040 Si\n0.292860 0.940081 0.454040 Si\n0.707140 0.940081 0.954040 Si\n0.792860 0.559919 0.454040 Si\n0.792860 0.440081 0.045960 Si\n0.707140 0.059919 0.545960 Si\n0.076482 0.070062 0.100608 Si\n0.423518 0.429938 0.600608 Si\n0.423518 0.570062 0.899392 Si\n0.076482 0.929938 0.399392 Si\n0.923518 0.929938 0.899392 Si\n0.576482 0.570062 0.399392 Si\n0.576482 0.429938 0.100608 Si\n0.923518 0.070062 0.600608 Si\n0.174025 0.500000 0.250000 Sn\n0.325975 0.000000 0.750000 Sn\n0.825975 0.500000 0.750000 Sn\n0.674025 0.000000 0.250000 Sn\n",
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{
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"structure_string": "Hf1 Zr1 S6\n1.0\n3.632725 0.000000 0.000000\n0.000000 5.178741 0.000000\n0.000000 1.026569 9.176789\nHf Zr S\n1 1 6\ndirect\n0.500000 0.721946 0.651187 Hf\n0.000000 0.277732 0.349494 Zr\n0.500000 0.515632 0.178867 S\n0.000000 0.484769 0.818740 S\n0.500000 0.116983 0.174390 S\n0.000000 0.885355 0.822670 S\n0.500000 0.239216 0.555608 S\n0.000000 0.758368 0.449045 S\n",
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{
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{
"id": "mp-752759",
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"structure_string": "Co4 Ni2 O12\n1.0\n2.436203 4.233499 -0.000030\n-0.000270 0.000087 9.582485\n4.893424 0.002200 -0.000138\nCo Ni O\n4 2 12\ndirect\n0.333409 0.000000 0.333268 Co\n0.166644 0.500000 0.666715 Co\n0.833332 0.500000 0.333333 Co\n0.666673 0.000000 0.666663 Co\n0.999927 0.000000 0.000063 Ni\n0.500021 0.500000 0.999957 Ni\n0.167534 0.598003 0.999945 O\n0.332528 0.097969 0.000024 O\n0.667476 0.902018 0.000082 O\n0.832520 0.401999 0.999947 O\n0.999983 0.902019 0.332081 O\n0.167873 0.401999 0.332101 O\n0.500027 0.598002 0.332102 O\n0.667897 0.097991 0.332030 O\n0.999927 0.097970 0.667927 O\n0.332184 0.902029 0.667858 O\n0.499958 0.401988 0.667952 O\n0.832089 0.598013 0.667952 O\n",
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{
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{
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{
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{
"id": "mp-772478",
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"structure_string": "Li4 Co3 Te1 O8\n1.0\n5.183561 -3.050509 0.000000\n5.183561 3.050509 0.000000\n3.388346 0.000000 4.969308\nLi Co Te O\n4 3 1 8\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Te\n0.260948 0.260948 0.260948 O\n0.769257 0.769257 0.226653 O\n0.226653 0.769257 0.769257 O\n0.739052 0.739052 0.739052 O\n0.769257 0.226653 0.769257 O\n0.230743 0.230743 0.773347 O\n0.773347 0.230743 0.230743 O\n0.230743 0.773347 0.230743 O\n",
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}