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{
"id": "mp-1244962",
"created_at": "2022-09-04T14:42:27.296405Z",
"structure_string": "Mg40 O40\n1.0\n10.361292 -0.042378 0.147112\n-0.066136 8.990941 -0.522031\n0.150722 -0.498330 10.161184\nMg O\n40 40\ndirect\n0.250490 0.590389 0.748961 Mg\n0.992652 0.580008 0.921301 Mg\n0.925821 0.319263 0.067295 Mg\n0.440837 0.645042 0.284436 Mg\n0.589382 0.638348 0.064835 Mg\n0.434153 0.778131 0.894392 Mg\n0.394978 0.081201 0.054836 Mg\n0.696329 0.624759 0.817991 Mg\n0.519919 0.120209 0.775048 Mg\n0.908397 0.984625 0.853508 Mg\n0.116091 0.255371 0.849402 Mg\n0.483727 0.419668 0.800072 Mg\n0.859574 0.694589 0.581423 Mg\n0.476840 0.294238 0.303626 Mg\n0.774743 0.287797 0.790243 Mg\n0.012799 0.588456 0.277782 Mg\n0.735307 0.971975 0.611418 Mg\n0.671056 0.997412 0.975936 Mg\n0.745193 0.106096 0.233315 Mg\n0.214419 0.977993 0.318182 Mg\n0.507224 0.514192 0.564188 Mg\n0.988474 0.994092 0.154679 Mg\n0.447036 0.808086 0.622924 Mg\n0.226363 0.743410 0.102035 Mg\n0.956350 0.317615 0.386969 Mg\n0.842851 0.750265 0.090025 Mg\n0.225036 0.448036 0.511976 Mg\n0.473547 0.017336 0.416619 Mg\n0.289065 0.160825 0.581614 Mg\n0.018320 0.089998 0.549127 Mg\n0.548033 0.328530 0.048975 Mg\n0.735574 0.489990 0.313710 Mg\n0.982349 0.425991 0.663568 Mg\n0.288553 0.429180 0.031377 Mg\n0.224796 0.744236 0.437000 Mg\n0.168316 0.926004 0.920075 Mg\n0.707851 0.821728 0.361593 Mg\n0.112032 0.853937 0.669148 Mg\n0.184373 0.258390 0.241667 Mg\n0.691138 0.257627 0.514939 Mg\n0.831030 0.903556 0.236952 O\n0.407618 0.271956 0.919415 O\n0.639010 0.459473 0.938886 O\n0.664546 0.051144 0.423141 O\n0.613249 0.301975 0.691940 O\n0.662817 0.773564 0.550524 O\n0.442074 0.029224 0.611717 O\n0.131550 0.755732 0.270627 O\n0.514883 0.637984 0.749621 O\n0.866887 0.591258 0.744365 O\n0.185170 0.557669 0.927227 O\n0.828022 0.304335 0.248458 O\n0.355179 0.409237 0.653097 O\n0.137307 0.286364 0.056863 O\n0.000880 0.823483 0.977529 O\n0.374921 0.626074 0.479125 O\n0.128002 0.278962 0.626201 O\n0.411577 0.424949 0.182471 O\n0.119633 0.622871 0.611091 O\n0.404508 0.676471 0.056083 O\n0.282526 0.809297 0.780108 O\n0.726832 0.067737 0.797083 O\n0.379741 0.853224 0.326988 O\n0.920182 0.553734 0.105002 O\n0.493717 0.979369 0.910469 O\n0.335156 0.177122 0.372779 O\n0.875253 0.256207 0.562290 O\n0.918953 0.906947 0.627504 O\n0.565676 0.150851 0.149740 O\n0.179700 0.956540 0.518755 O\n0.634188 0.650227 0.247870 O\n0.056142 0.117750 0.318333 O\n0.233023 0.974035 0.099003 O\n0.851625 0.092540 0.036553 O\n0.598981 0.396572 0.420484 O\n0.122240 0.433532 0.350780 O\n0.696782 0.777659 0.972872 O\n0.946054 0.351861 0.859559 O\n0.087494 0.042931 0.801552 O\n0.880524 0.567288 0.418209 O\n",
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"elements": [
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],
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"density": 2.8368584467945626,
"density_atomic": 0.08477466921078433,
"volume": 943.6781145213016,
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"formula_full": "Mg40 O40",
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"updated_at": "2021-11-28T01:35:50.885000Z",
"spacegroup": 1
},
{
"id": "mp-669476",
"created_at": "2022-09-04T14:42:27.299768Z",
"structure_string": "Ba8 Sc4 Cl28\n1.0\n13.673861 0.000000 0.000000\n0.000000 7.011953 0.000000\n0.000000 1.160244 12.206168\nBa Sc Cl\n8 4 28\ndirect\n0.927312 0.739919 0.868586 Ba\n0.663084 0.265741 0.014624 Ba\n0.572688 0.739919 0.368586 Ba\n0.836916 0.265741 0.514624 Ba\n0.427312 0.260081 0.631414 Ba\n0.072688 0.260081 0.131414 Ba\n0.336916 0.734259 0.985376 Ba\n0.163084 0.734259 0.485376 Ba\n0.366573 0.198792 0.204692 Sc\n0.133427 0.198792 0.704692 Sc\n0.866573 0.801208 0.295308 Sc\n0.633427 0.801208 0.795308 Sc\n0.768793 0.046095 0.761196 Cl\n0.268793 0.953905 0.738804 Cl\n0.805835 0.773361 0.488365 Cl\n0.996419 0.547699 0.343592 Cl\n0.515265 0.048357 0.857508 Cl\n0.194165 0.226639 0.511635 Cl\n0.503581 0.547699 0.843592 Cl\n0.745274 0.537905 0.761766 Cl\n0.731207 0.046095 0.261196 Cl\n0.754726 0.537905 0.261766 Cl\n0.623018 0.374109 0.517636 Cl\n0.496419 0.452301 0.156408 Cl\n0.933082 0.879478 0.111239 Cl\n0.015265 0.951643 0.642492 Cl\n0.003581 0.452301 0.656408 Cl\n0.566918 0.879478 0.611239 Cl\n0.433082 0.120522 0.388761 Cl\n0.876982 0.374109 0.017636 Cl\n0.484735 0.951643 0.142492 Cl\n0.305835 0.226639 0.011635 Cl\n0.254726 0.462095 0.238234 Cl\n0.376982 0.625891 0.482364 Cl\n0.694165 0.773361 0.988365 Cl\n0.066918 0.120522 0.888761 Cl\n0.245274 0.462095 0.738234 Cl\n0.984735 0.048357 0.357508 Cl\n0.123018 0.625891 0.982364 Cl\n0.231207 0.953905 0.238804 Cl\n",
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"elements": [
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],
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"density": 3.2224068830345898,
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"volume": 1170.3331328015367,
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"formula_full": "Ba8 Sc4 Cl28",
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"energy": -203.82531174,
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"updated_at": "2021-11-28T01:35:48.188000Z",
"spacegroup": 14
},
{
"id": "mp-726322",
"created_at": "2022-09-04T14:42:27.305536Z",
"structure_string": "I12 N4\n1.0\n7.108961 0.000000 0.000000\n0.000000 9.342449 0.000000\n0.000000 0.000000 10.448031\nI N\n12 4\ndirect\n0.250000 0.147627 0.658717 I\n0.250000 0.352373 0.158717 I\n0.750000 0.852373 0.341283 I\n0.750000 0.647627 0.841283 I\n0.250000 0.956157 0.879486 I\n0.250000 0.543843 0.379486 I\n0.750000 0.043843 0.120514 I\n0.750000 0.456157 0.620514 I\n0.250000 0.750058 0.079255 I\n0.250000 0.749942 0.579255 I\n0.750000 0.249942 0.920745 I\n0.750000 0.250058 0.420745 I\n0.250000 0.032375 0.333555 N\n0.250000 0.467625 0.833555 N\n0.750000 0.967625 0.666445 N\n0.750000 0.532375 0.166445 N\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "I-N",
"density": 3.778305078624912,
"density_atomic": 0.02305784220172132,
"volume": 693.9070820254623,
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"formula_full": "I12 N4",
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},
{
"id": "mp-1211170",
"created_at": "2022-09-04T14:42:27.311341Z",
"structure_string": "Li4 Ho24 B12 O56\n1.0\n15.553002 0.000000 0.000000\n0.000000 8.393714 0.000000\n0.000000 8.105581 8.853234\nLi Ho B O\n4 24 12 56\ndirect\n0.603964 0.880174 0.439355 Li\n0.396036 0.119826 0.560645 Li\n0.103964 0.119826 0.060645 Li\n0.896036 0.880174 0.939355 Li\n0.822119 0.550237 0.307232 Ho\n0.177881 0.449763 0.692768 Ho\n0.322119 0.449763 0.192768 Ho\n0.677881 0.550237 0.807232 Ho\n0.325983 0.984208 0.055561 Ho\n0.674017 0.015792 0.944439 Ho\n0.825983 0.015792 0.444439 Ho\n0.174017 0.984208 0.555561 Ho\n0.356095 0.848410 0.424624 Ho\n0.643905 0.151590 0.575376 Ho\n0.856095 0.151590 0.075376 Ho\n0.143905 0.848410 0.924624 Ho\n0.513292 0.665790 0.282428 Ho\n0.486708 0.334210 0.717572 Ho\n0.013292 0.334210 0.217572 Ho\n0.986708 0.665790 0.782428 Ho\n0.503888 0.239071 0.061203 Ho\n0.496112 0.760929 0.938797 Ho\n0.003888 0.760929 0.438797 Ho\n0.996112 0.239071 0.561203 Ho\n0.665921 0.412756 0.165527 Ho\n0.334079 0.587244 0.834473 Ho\n0.165921 0.587244 0.334473 Ho\n0.834079 0.412756 0.665527 Ho\n0.826993 0.543884 0.027291 B\n0.173007 0.456116 0.972709 B\n0.326993 0.456116 0.472709 B\n0.673007 0.543884 0.527291 B\n0.999499 0.790749 0.145305 B\n0.000501 0.209251 0.854695 B\n0.499499 0.209251 0.354695 B\n0.500501 0.790749 0.645305 B\n0.692945 0.958118 0.221498 B\n0.307055 0.041882 0.778502 B\n0.192945 0.041882 0.278502 B\n0.807055 0.958118 0.721498 B\n0.751435 0.882589 0.177369 O\n0.248565 0.117411 0.822631 O\n0.251435 0.117411 0.322631 O\n0.748565 0.882589 0.677369 O\n0.466507 0.696332 0.593337 O\n0.533493 0.303668 0.406663 O\n0.966507 0.303668 0.906663 O\n0.033493 0.696332 0.093337 O\n0.420662 0.934956 0.221014 O\n0.579338 0.065044 0.778986 O\n0.920662 0.065044 0.278986 O\n0.079338 0.934956 0.721014 O\n0.914230 0.853421 0.118329 O\n0.085770 0.146579 0.881671 O\n0.414230 0.146579 0.381671 O\n0.585770 0.853421 0.618329 O\n0.912750 0.524833 0.009068 O\n0.087250 0.475167 0.990932 O\n0.412750 0.475167 0.490932 O\n0.587250 0.524833 0.509068 O\n0.795273 0.640745 0.076925 O\n0.204727 0.359255 0.923075 O\n0.295273 0.359255 0.423075 O\n0.704727 0.640745 0.576925 O\n0.448354 0.821033 0.722215 O\n0.551646 0.178967 0.277785 O\n0.948354 0.178967 0.777785 O\n0.051646 0.821033 0.222215 O\n0.598197 0.702134 0.105322 O\n0.401803 0.297866 0.894678 O\n0.098197 0.297866 0.394678 O\n0.901803 0.702134 0.605322 O\n0.910467 0.527149 0.463959 O\n0.089533 0.472851 0.536041 O\n0.410467 0.472851 0.036041 O\n0.589533 0.527149 0.963959 O\n0.414546 0.713696 0.124071 O\n0.585454 0.286304 0.875929 O\n0.914546 0.286304 0.375929 O\n0.085454 0.713696 0.624071 O\n0.231785 0.723720 0.122243 O\n0.768215 0.276280 0.877757 O\n0.731785 0.276280 0.377757 O\n0.268215 0.723720 0.622243 O\n0.225217 0.946366 0.227837 O\n0.774783 0.053634 0.772163 O\n0.725217 0.053634 0.272163 O\n0.274783 0.946366 0.727837 O\n0.606321 0.947881 0.200611 O\n0.393679 0.052119 0.799389 O\n0.106321 0.052119 0.299389 O\n0.893679 0.947881 0.700611 O\n0.767337 0.446813 0.003231 O\n0.232663 0.553187 0.996769 O\n0.267337 0.553187 0.496769 O\n0.732663 0.446813 0.503231 O\n",
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"formula_full": "Li4 Ho24 B12 O56",
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{
"id": "mp-764295",
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"structure_string": "Na4 Ni9 O18\n1.0\n7.087168 0.000000 0.000000\n-1.937560 6.839962 0.000000\n-0.087292 -1.887401 7.271339\nNa Ni O\n4 9 18\ndirect\n0.102776 0.098404 0.697792 Na\n0.201600 0.199828 0.301705 Na\n0.581434 0.581208 0.365092 Na\n0.671386 0.675048 0.970035 Na\n0.057192 0.547604 0.834967 Ni\n0.502656 0.002880 0.495376 Ni\n0.169337 0.666003 0.502349 Ni\n0.609943 0.115833 0.165038 Ni\n0.716523 0.227567 0.832244 Ni\n0.276307 0.774337 0.167282 Ni\n0.835420 0.329728 0.498799 Ni\n0.387593 0.887800 0.833645 Ni\n0.943550 0.448793 0.170187 Ni\n0.984336 0.318255 0.930436 O\n0.096202 0.401766 0.599087 O\n0.329943 0.002600 0.074352 O\n0.456559 0.143018 0.725904 O\n0.318498 0.629649 0.935959 O\n0.565562 0.239133 0.404586 O\n0.772590 0.087860 0.571005 O\n0.119411 0.781454 0.744176 O\n0.216268 0.540099 0.261610 O\n0.792114 0.462147 0.735514 O\n0.679952 0.384055 0.093296 O\n0.442608 0.772481 0.589314 O\n0.888962 0.216891 0.258863 O\n0.237542 0.924183 0.403972 O\n0.899320 0.568107 0.412498 O\n0.653752 0.992553 0.927730 O\n0.538795 0.855061 0.257063 O\n0.007426 0.681213 0.073452 O\n",
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{
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"structure_string": "U2 Re2 C3\n1.0\n1.557385 5.968660 0.000000\n-1.557385 5.968660 0.000000\n0.000000 2.169084 5.152790\nU Re C\n2 2 3\ndirect\n0.602045 0.602045 0.193211 U\n0.397955 0.397955 0.806789 U\n0.845538 0.845538 0.335378 Re\n0.154462 0.154462 0.664622 Re\n0.751143 0.751143 0.753065 C\n0.248857 0.248857 0.246935 C\n0.000000 0.000000 0.000000 C\n",
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{
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{
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"structure_string": "Al4 Cu2 Ir2\n1.0\n2.552946 -4.067512 0.000000\n2.552946 4.067512 0.000000\n0.000000 0.000000 5.247869\nAl Cu Ir\n4 2 2\ndirect\n0.250000 0.250000 0.500000 Al\n0.750000 0.750000 0.500000 Al\n0.750000 0.250000 0.170173 Al\n0.250000 0.750000 0.829827 Al\n0.250000 0.250000 0.000000 Cu\n0.750000 0.750000 0.000000 Cu\n0.250000 0.750000 0.320778 Ir\n0.750000 0.250000 0.679222 Ir\n",
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},
{
"id": "mp-1074960",
"created_at": "2022-09-04T14:42:27.329043Z",
"structure_string": "Mg6 Si8\n1.0\n5.228201 0.000000 0.000000\n-1.095008 7.264976 0.000000\n-1.183181 -3.266227 6.616826\nMg Si\n6 8\ndirect\n0.626296 0.022624 0.434473 Mg\n0.117141 0.829365 0.622742 Mg\n0.418932 0.659623 0.908807 Mg\n0.107203 0.264013 0.964690 Mg\n0.460475 0.470378 0.458603 Mg\n0.024016 0.928984 0.131338 Mg\n0.577697 0.264643 0.840891 Si\n0.675093 0.925837 0.777231 Si\n0.248528 0.657210 0.246475 Si\n0.721014 0.599684 0.196353 Si\n0.920395 0.462179 0.688023 Si\n0.903856 0.370529 0.323710 Si\n0.186522 0.202086 0.572015 Si\n0.512915 0.089235 0.081290 Si\n",
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"elements": [
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"formula_full": "Mg6 Si8",
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},
{
"id": "mp-13031",
"created_at": "2022-09-04T14:42:27.944533Z",
"structure_string": "Mg1 Se1\n1.0\n0.000000 3.000256 3.000256\n3.000256 0.000000 3.000256\n3.000256 3.000256 0.000000\nMg Se\n1 1\ndirect\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 Se\n",
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"formula_full": "Mg1 Se1",
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"updated_at": "2021-11-28T01:35:52.266000Z",
"spacegroup": 216
},
{
"id": "mp-559767",
"created_at": "2022-09-04T14:42:27.950262Z",
"structure_string": "Li4 As4 O12\n1.0\n4.785838 5.223025 0.000000\n-4.785838 5.223025 0.000000\n0.000000 1.945420 4.992073\nLi As O\n4 4 12\ndirect\n0.788416 0.211584 0.750000 Li\n0.114845 0.885155 0.750000 Li\n0.211584 0.788416 0.250000 Li\n0.885155 0.114845 0.250000 Li\n0.804211 0.613551 0.267120 As\n0.195789 0.386449 0.732880 As\n0.386449 0.195789 0.232880 As\n0.613551 0.804211 0.767120 As\n0.608359 0.668568 0.530805 O\n0.204399 0.033733 0.358643 O\n0.380325 0.873711 0.872665 O\n0.391641 0.331432 0.469195 O\n0.966267 0.795601 0.141357 O\n0.619675 0.126289 0.127335 O\n0.033733 0.204399 0.858643 O\n0.331432 0.391641 0.969195 O\n0.873711 0.380325 0.372665 O\n0.668568 0.608359 0.030805 O\n0.795601 0.966267 0.641357 O\n0.126289 0.619675 0.627335 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "As-Li-O",
"density": 3.456178317675293,
"density_atomic": 0.08013808758260133,
"volume": 249.56921987170273,
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"formula_full": "Li4 As4 O12",
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"spacegroup": 15
},
{
"id": "mp-774333",
"created_at": "2022-09-04T14:42:27.976719Z",
"structure_string": "Li4 V3 Sn3 Sb2 O16\n1.0\n6.245006 0.064201 0.030486\n-3.066836 5.312365 -0.000464\n0.050194 0.028181 10.280027\nLi V Sn Sb O\n4 3 3 2 16\ndirect\n0.342533 0.671306 0.892002 Li\n0.979857 0.989917 0.991524 Li\n0.986435 0.993215 0.500081 Li\n0.667493 0.333724 0.398885 Li\n0.659728 0.829835 0.217546 V\n0.828835 0.651986 0.715014 V\n0.828856 0.176949 0.714997 V\n0.168142 0.833030 0.215422 Sn\n0.168162 0.335112 0.215387 Sn\n0.329738 0.164922 0.714881 Sn\n0.336628 0.668371 0.499762 Sb\n0.673572 0.336770 0.990451 Sb\n0.143632 0.831242 0.601167 O\n0.034754 0.517313 0.342501 O\n0.335699 0.667893 0.104759 O\n0.993821 0.996907 0.318662 O\n0.997183 0.998614 0.812306 O\n0.143609 0.312333 0.601196 O\n0.493465 0.975133 0.322984 O\n0.493600 0.518363 0.322877 O\n0.305672 0.152821 0.093191 O\n0.712638 0.856362 0.622589 O\n0.529671 0.494048 0.828753 O\n0.529556 0.035678 0.828798 O\n0.659225 0.329583 0.605110 O\n0.841922 0.694674 0.107588 O\n0.973778 0.486925 0.821828 O\n0.841795 0.147276 0.107580 O\n",
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],
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"volume_molar": 7.378434621257563,
"formula_full": "Li4 V3 Sn3 Sb2 O16",
"formula_reduced": "Li4V3Sn3(SbO8)2",
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}
]
}