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{
"id": "mp-1192444",
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"structure_string": "Tb11 In9 Pd4\n1.0\n7.516892 -10.860844 0.000000\n7.516892 10.860844 0.000000\n0.000000 0.000000 3.686699\nTb In Pd\n11 9 4\ndirect\n0.417914 0.071331 0.000000 Tb\n0.582086 0.928669 0.000000 Tb\n0.071331 0.417914 0.000000 Tb\n0.928669 0.582086 0.000000 Tb\n0.158244 0.841756 0.000000 Tb\n0.841756 0.158244 0.000000 Tb\n0.371716 0.628284 0.000000 Tb\n0.628284 0.371716 0.000000 Tb\n0.308595 0.308595 0.000000 Tb\n0.691405 0.691405 0.000000 Tb\n0.000000 0.000000 0.000000 Tb\n0.366365 0.842302 0.500000 In\n0.633635 0.157698 0.500000 In\n0.842302 0.366365 0.500000 In\n0.157698 0.633635 0.500000 In\n0.217135 0.072907 0.500000 In\n0.782865 0.927093 0.500000 In\n0.072907 0.217135 0.500000 In\n0.927093 0.782865 0.500000 In\n0.500000 0.500000 0.500000 In\n0.450962 0.248302 0.500000 Pd\n0.549038 0.751698 0.500000 Pd\n0.248302 0.450962 0.500000 Pd\n0.751698 0.549038 0.500000 Pd\n",
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{
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"structure_string": "Ba4 Sb4 Se8 F4\n1.0\n-6.314800 0.000000 0.000000\n-0.011811 -6.450520 0.000000\n0.970935 1.137412 14.195401\nBa Sb Se F\n4 4 8 4\ndirect\n0.269992 0.522633 0.607170 Ba\n0.229800 0.984357 0.393345 Ba\n0.730008 0.477367 0.392830 Ba\n0.770200 0.015643 0.606655 Ba\n0.736333 0.971121 0.127238 Sb\n0.232164 0.378969 0.127723 Sb\n0.263667 0.028879 0.872762 Sb\n0.767836 0.621031 0.872277 Sb\n0.345866 0.629784 0.884785 Se\n0.285436 0.039852 0.695782 Se\n0.216363 0.469576 0.303497 Se\n0.654134 0.370216 0.115215 Se\n0.783637 0.530424 0.696503 Se\n0.837994 0.025263 0.872614 Se\n0.162006 0.974737 0.127386 Se\n0.714564 0.960148 0.304218 Se\n0.999734 0.253089 0.501668 F\n0.500042 0.249086 0.501567 F\n0.499958 0.750914 0.498433 F\n0.000266 0.746911 0.498332 F\n",
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"formula_full": "Ba4 Sb4 Se8 F4",
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},
{
"id": "mp-542013",
"created_at": "2022-09-04T14:39:18.069793Z",
"structure_string": "Rb8 Zr6 Se28\n1.0\n4.404939 11.512736 0.000000\n-4.404939 11.512736 0.000000\n0.000000 5.393657 13.535862\nRb Zr Se\n8 6 28\ndirect\n0.021057 0.375385 0.892207 Rb\n0.624614 0.978943 0.607793 Rb\n0.978943 0.624614 0.107793 Rb\n0.375385 0.021057 0.392207 Rb\n0.181805 0.681941 0.649406 Rb\n0.318059 0.818195 0.850594 Rb\n0.818195 0.318059 0.350594 Rb\n0.681941 0.181805 0.149406 Rb\n0.924721 0.410656 0.585935 Zr\n0.589344 0.075279 0.914065 Zr\n0.075279 0.589344 0.414065 Zr\n0.410656 0.924721 0.085935 Zr\n0.761393 0.238607 0.750000 Zr\n0.238607 0.761393 0.250000 Zr\n0.873074 0.199454 0.903055 Se\n0.800546 0.126926 0.596945 Se\n0.126926 0.800546 0.096945 Se\n0.199454 0.873074 0.403055 Se\n0.660924 0.468747 0.578508 Se\n0.531253 0.339076 0.921492 Se\n0.339076 0.531253 0.421492 Se\n0.468747 0.660924 0.078508 Se\n0.072331 0.091111 0.632913 Se\n0.908889 0.927669 0.867087 Se\n0.927669 0.908889 0.367087 Se\n0.091111 0.072331 0.132913 Se\n0.743114 0.455871 0.783883 Se\n0.544129 0.256886 0.716117 Se\n0.256886 0.544129 0.216117 Se\n0.455871 0.743114 0.283883 Se\n0.993255 0.568035 0.604252 Se\n0.431965 0.006745 0.895748 Se\n0.006745 0.431965 0.395748 Se\n0.568035 0.993255 0.104252 Se\n0.848304 0.801911 0.830357 Se\n0.198089 0.151696 0.669643 Se\n0.151696 0.198089 0.169643 Se\n0.801911 0.848304 0.330357 Se\n0.304153 0.403895 0.890616 Se\n0.596105 0.695847 0.609384 Se\n0.695847 0.596105 0.109384 Se\n0.403895 0.304153 0.390616 Se\n",
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"elements": [
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],
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"density_atomic": 0.03059249742505584,
"volume": 1372.8856267092858,
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"formula_full": "Rb8 Zr6 Se28",
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},
{
"id": "mp-1228253",
"created_at": "2022-09-04T14:39:18.072999Z",
"structure_string": "Ba4 La1 Pr1 Cu6 O14\n1.0\n3.905432 0.000000 0.000000\n0.000000 3.977981 0.000000\n0.000000 0.000000 23.854019\nBa La Pr Cu O\n4 1 1 6 14\ndirect\n0.500000 0.500000 0.839503 Ba\n0.500000 0.500000 0.339312 Ba\n0.500000 0.500000 0.160497 Ba\n0.500000 0.500000 0.660688 Ba\n0.500000 0.500000 0.500000 La\n0.500000 0.500000 0.000000 Pr\n0.000000 0.000000 0.922583 Cu\n0.000000 0.000000 0.421897 Cu\n0.000000 0.000000 0.077417 Cu\n0.000000 0.000000 0.578103 Cu\n0.000000 0.000000 0.750035 Cu\n0.000000 0.000000 0.249965 Cu\n0.000000 0.000000 0.828909 O\n0.000000 0.000000 0.328778 O\n0.000000 0.000000 0.171091 O\n0.000000 0.000000 0.671222 O\n0.000000 0.500000 0.750107 O\n0.000000 0.500000 0.249893 O\n0.500000 0.000000 0.935488 O\n0.500000 0.000000 0.434588 O\n0.500000 0.000000 0.064512 O\n0.500000 0.000000 0.565412 O\n0.000000 0.500000 0.934504 O\n0.000000 0.500000 0.433540 O\n0.000000 0.500000 0.065496 O\n0.000000 0.500000 0.566460 O\n",
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"spacegroup": 47
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{
"id": "mp-1041027",
"created_at": "2022-09-04T14:39:18.084766Z",
"structure_string": "Sn4 P8 O28\n1.0\n8.836094 0.000000 0.000000\n0.000000 7.056762 0.000000\n0.000000 2.845866 9.108530\nSn P O\n4 8 28\ndirect\n0.071555 0.697280 0.200396 Sn\n0.428445 0.697280 0.700396 Sn\n0.571555 0.302720 0.299604 Sn\n0.928445 0.302720 0.799604 Sn\n0.716725 0.532350 0.530014 P\n0.240379 0.091109 0.244638 P\n0.740379 0.908891 0.255362 P\n0.259621 0.091109 0.744638 P\n0.783275 0.532350 0.030014 P\n0.759621 0.908891 0.755362 P\n0.216725 0.467650 0.969986 P\n0.283275 0.467650 0.469986 P\n0.127254 0.500802 0.392551 O\n0.214550 0.256665 0.081987 O\n0.264099 0.896019 0.699277 O\n0.087742 0.112342 0.779156 O\n0.872746 0.499198 0.607449 O\n0.785450 0.743335 0.918013 O\n0.202947 0.629973 0.047777 O\n0.911771 0.521192 0.140922 O\n0.587742 0.887658 0.720844 O\n0.702947 0.370027 0.452223 O\n0.372746 0.500802 0.892551 O\n0.869912 0.881092 0.648093 O\n0.627254 0.499198 0.107449 O\n0.735901 0.103981 0.300723 O\n0.411771 0.478808 0.359078 O\n0.797053 0.370027 0.952223 O\n0.912258 0.887658 0.220844 O\n0.235901 0.896019 0.199277 O\n0.130088 0.118908 0.351907 O\n0.588229 0.521192 0.640922 O\n0.285450 0.256665 0.581987 O\n0.297053 0.629973 0.547777 O\n0.088229 0.478808 0.859078 O\n0.412258 0.112342 0.279156 O\n0.714550 0.743335 0.418013 O\n0.630088 0.881092 0.148093 O\n0.764099 0.103981 0.800723 O\n0.369912 0.118908 0.851907 O\n",
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{
"id": "mp-721182",
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"structure_string": "P4 H44 N8 O16\n1.0\n8.277357 0.000000 0.000000\n0.000000 6.374889 0.000000\n0.000000 1.963585 12.615259\nP H N O\n4 44 8 16\ndirect\n0.066486 0.792791 0.364330 P\n0.566486 0.207209 0.135670 P\n0.933514 0.207209 0.635670 P\n0.433514 0.792791 0.864330 P\n0.063287 0.244836 0.562446 H\n0.563287 0.755164 0.937554 H\n0.936713 0.755164 0.437554 H\n0.436713 0.244836 0.062446 H\n0.793612 0.326240 0.807518 H\n0.293612 0.673760 0.692482 H\n0.206388 0.673760 0.192482 H\n0.706388 0.326240 0.307518 H\n0.707671 0.308901 0.932699 H\n0.207671 0.691099 0.567301 H\n0.292329 0.691099 0.067301 H\n0.792329 0.308901 0.432699 H\n0.615030 0.190056 0.838413 H\n0.115030 0.809944 0.661587 H\n0.384970 0.809944 0.161587 H\n0.884970 0.190056 0.338413 H\n0.616181 0.454627 0.825105 H\n0.116181 0.545373 0.674895 H\n0.383819 0.545373 0.174895 H\n0.883819 0.454627 0.325105 H\n0.782752 0.816079 0.620888 H\n0.282752 0.183921 0.879112 H\n0.217248 0.183921 0.379112 H\n0.717248 0.816079 0.120888 H\n0.599988 0.716490 0.658701 H\n0.099988 0.283510 0.841299 H\n0.400012 0.283510 0.341299 H\n0.900012 0.716490 0.158701 H\n0.728424 0.565178 0.597704 H\n0.228424 0.434822 0.902296 H\n0.271576 0.434822 0.402296 H\n0.771576 0.565178 0.097704 H\n0.641741 0.779548 0.525403 H\n0.141741 0.220452 0.974597 H\n0.358259 0.220452 0.474597 H\n0.858259 0.779548 0.025403 H\n0.067984 0.788893 0.906968 H\n0.567984 0.211107 0.593032 H\n0.932016 0.211107 0.093032 H\n0.432016 0.788893 0.406968 H\n0.934973 0.877086 0.822810 H\n0.434973 0.122914 0.677190 H\n0.065027 0.122914 0.177190 H\n0.565027 0.877086 0.322810 H\n0.314031 0.680531 0.148834 N\n0.814031 0.319469 0.351166 N\n0.685969 0.319469 0.851166 N\n0.185969 0.680531 0.648834 N\n0.811747 0.719939 0.099999 N\n0.311747 0.280061 0.400001 N\n0.188253 0.280061 0.900001 N\n0.688253 0.719939 0.599999 N\n0.219289 0.709600 0.426359 O\n0.719289 0.290400 0.073641 O\n0.780711 0.290400 0.573641 O\n0.280711 0.709600 0.926359 O\n0.068270 0.034430 0.325730 O\n0.568270 0.965570 0.174270 O\n0.931730 0.965570 0.674270 O\n0.431730 0.034430 0.825730 O\n0.027135 0.662728 0.275052 O\n0.527135 0.337272 0.224948 O\n0.972865 0.337272 0.724948 O\n0.472865 0.662728 0.775052 O\n0.951439 0.824089 0.898801 O\n0.451439 0.175911 0.601199 O\n0.048561 0.175911 0.101199 O\n0.548561 0.824089 0.398801 O\n",
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"formula_full": "P4 H44 N8 O16",
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{
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"structure_string": "Ca2 Pr4 Te8\n1.0\n-4.791358 4.791358 4.838610\n4.791358 -4.791358 4.838610\n4.791358 4.791358 -4.838610\nCa Pr Te\n2 4 8\ndirect\n0.750000 0.250000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.500734 0.125000 0.875734 Pr\n0.875000 0.750734 0.375734 Pr\n0.249266 0.625000 0.124266 Pr\n0.375000 0.499266 0.624266 Pr\n0.976183 0.374884 0.247801 Te\n0.478382 0.377082 0.252199 Te\n0.625116 0.872918 0.601300 Te\n0.124884 0.226183 0.747801 Te\n0.773817 0.521618 0.898700 Te\n0.622918 0.875116 0.101300 Te\n0.271618 0.023817 0.398700 Te\n0.127082 0.728382 0.752199 Te\n",
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{
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"structure_string": "K6 H2 Se4 O16\n1.0\n3.013063 7.682425 0.000000\n-3.013063 7.682425 0.000000\n0.000000 2.418318 10.058906\nK H Se O\n6 2 4 16\ndirect\n0.757195 0.242805 0.250000 K\n0.242805 0.757195 0.750000 K\n0.538966 0.071692 0.652036 K\n0.928308 0.461034 0.847964 K\n0.071692 0.538966 0.152036 K\n0.461034 0.928308 0.347964 K\n0.000000 0.000000 0.000000 H\n0.000000 0.000000 0.500000 H\n0.112368 0.655088 0.461339 Se\n0.344912 0.887632 0.038661 Se\n0.887632 0.344912 0.538661 Se\n0.655088 0.112368 0.961339 Se\n0.411205 0.334427 0.881392 O\n0.665573 0.588795 0.618608 O\n0.588795 0.665573 0.118608 O\n0.334427 0.411205 0.381392 O\n0.594426 0.095591 0.125275 O\n0.904409 0.405574 0.374725 O\n0.405574 0.904409 0.874725 O\n0.095591 0.594426 0.625275 O\n0.850565 0.832208 0.399673 O\n0.167793 0.149435 0.100327 O\n0.149435 0.167793 0.600327 O\n0.832207 0.850565 0.899673 O\n0.169623 0.824896 0.438475 O\n0.175104 0.830377 0.061525 O\n0.830377 0.175104 0.561525 O\n0.824896 0.169623 0.938475 O\n",
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