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{
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{
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"structure_string": "Pt2 C16 S8 F24\n1.0\n15.535398 0.000000 0.000000\n0.000000 4.954671 0.000000\n0.000000 2.374702 10.240441\nPt C S F\n2 16 8 24\ndirect\n0.500000 0.500000 0.500000 Pt\n0.000000 0.500000 0.000000 Pt\n0.652079 0.164422 0.667567 C\n0.152079 0.835578 0.832433 C\n0.347921 0.835578 0.332433 C\n0.847921 0.164422 0.167567 C\n0.578568 0.039586 0.731429 C\n0.078568 0.960414 0.768571 C\n0.421432 0.960414 0.268571 C\n0.921432 0.039586 0.231429 C\n0.744244 0.083022 0.710058 C\n0.244244 0.916978 0.789942 C\n0.255756 0.916978 0.289942 C\n0.755756 0.083022 0.210058 C\n0.578796 0.807500 0.854596 C\n0.078796 0.192500 0.645404 C\n0.421204 0.192500 0.145404 C\n0.921204 0.807500 0.354596 C\n0.643073 0.426144 0.532176 S\n0.143073 0.573856 0.967824 S\n0.356927 0.573856 0.467824 S\n0.856927 0.426144 0.032176 S\n0.478798 0.150414 0.676778 S\n0.978798 0.849586 0.823222 S\n0.521202 0.849586 0.323222 S\n0.021202 0.150414 0.176778 S\n0.767937 0.839751 0.679817 F\n0.267937 0.160249 0.820183 F\n0.232063 0.160249 0.320183 F\n0.732063 0.839751 0.179817 F\n0.754712 0.052604 0.841595 F\n0.254712 0.947396 0.658405 F\n0.245288 0.947396 0.158405 F\n0.745288 0.052604 0.341595 F\n0.801762 0.277784 0.650986 F\n0.301762 0.722216 0.849014 F\n0.198238 0.722216 0.349014 F\n0.698238 0.277784 0.150986 F\n0.640495 0.613289 0.851452 F\n0.140495 0.386711 0.648548 F\n0.359505 0.386711 0.148548 F\n0.859505 0.613289 0.351452 F\n0.502062 0.671462 0.870356 F\n0.002062 0.328538 0.629644 F\n0.497938 0.328538 0.129644 F\n0.997938 0.671462 0.370356 F\n0.592408 0.907845 0.963361 F\n0.092408 0.092155 0.536639 F\n0.407592 0.092155 0.036639 F\n0.907592 0.907845 0.463361 F\n",
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{
"id": "mp-1204281",
"created_at": "2022-09-04T14:46:12.017811Z",
"structure_string": "Hf12 Ge24 Ru12\n1.0\n8.078643 0.000000 0.000000\n0.000000 9.309613 0.000000\n0.000000 0.000000 10.481030\nHf Ge Ru\n12 24 12\ndirect\n0.241231 0.826713 0.451780 Hf\n0.241231 0.173287 0.548220 Hf\n0.758769 0.326713 0.048220 Hf\n0.758769 0.673287 0.951780 Hf\n0.758769 0.173287 0.548220 Hf\n0.758769 0.826713 0.451780 Hf\n0.241231 0.673287 0.951780 Hf\n0.241231 0.326713 0.048220 Hf\n0.000000 0.833666 0.180883 Hf\n0.000000 0.166334 0.819117 Hf\n0.000000 0.333666 0.319117 Hf\n0.000000 0.666334 0.680883 Hf\n0.346884 0.845516 0.182539 Ge\n0.346884 0.154484 0.817461 Ge\n0.653116 0.345516 0.317461 Ge\n0.653116 0.654484 0.682539 Ge\n0.653116 0.154484 0.817461 Ge\n0.653116 0.845516 0.182539 Ge\n0.346884 0.654484 0.682539 Ge\n0.346884 0.345516 0.317461 Ge\n0.500000 0.546825 0.113107 Ge\n0.500000 0.453175 0.886893 Ge\n0.500000 0.046825 0.386893 Ge\n0.500000 0.953175 0.613107 Ge\n0.000000 0.536241 0.116088 Ge\n0.000000 0.463759 0.883912 Ge\n0.000000 0.036241 0.383912 Ge\n0.000000 0.963759 0.616088 Ge\n0.500000 0.636609 0.405064 Ge\n0.500000 0.363391 0.594936 Ge\n0.500000 0.136609 0.094936 Ge\n0.500000 0.863391 0.905064 Ge\n0.000000 0.632053 0.401611 Ge\n0.000000 0.367947 0.598389 Ge\n0.000000 0.132053 0.098389 Ge\n0.000000 0.867947 0.901611 Ge\n0.250290 0.597663 0.242539 Ru\n0.250290 0.402337 0.757461 Ru\n0.749710 0.097663 0.257461 Ru\n0.749710 0.902337 0.742539 Ru\n0.749710 0.402337 0.757461 Ru\n0.749710 0.597663 0.242539 Ru\n0.250290 0.902337 0.742539 Ru\n0.250290 0.097663 0.257461 Ru\n0.246517 0.500000 0.500000 Ru\n0.753483 0.000000 0.000000 Ru\n0.753483 0.500000 0.500000 Ru\n0.246517 0.000000 0.000000 Ru\n",
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{
"id": "mp-1228614",
"created_at": "2022-09-04T14:42:42.283632Z",
"structure_string": "Ba4 Ag16 S14\n1.0\n4.439610 0.000000 0.000000\n0.000000 10.993936 0.000000\n0.000000 0.000000 16.150186\nBa Ag S\n4 16 14\ndirect\n0.257299 0.877133 0.363069 Ba\n0.257299 0.877133 0.636931 Ba\n0.757299 0.122867 0.136931 Ba\n0.757299 0.122867 0.863069 Ba\n0.752835 0.478770 0.395183 Ag\n0.752835 0.478770 0.604817 Ag\n0.252835 0.521230 0.104817 Ag\n0.252835 0.521230 0.895183 Ag\n0.766210 0.196693 0.356041 Ag\n0.766210 0.196693 0.643959 Ag\n0.266210 0.803307 0.143959 Ag\n0.266210 0.803307 0.856041 Ag\n0.255775 0.368306 0.290180 Ag\n0.255775 0.368306 0.709820 Ag\n0.755775 0.631694 0.209820 Ag\n0.755775 0.631694 0.790180 Ag\n0.247810 0.577601 0.500000 Ag\n0.747810 0.422399 0.000000 Ag\n0.172225 0.187663 0.500000 Ag\n0.672225 0.812337 0.000000 Ag\n0.243848 0.576982 0.348080 S\n0.243848 0.576982 0.651920 S\n0.743848 0.423018 0.151920 S\n0.743848 0.423018 0.848080 S\n0.762460 0.799091 0.500000 S\n0.262460 0.200909 0.000000 S\n0.756717 0.995561 0.500000 S\n0.256717 0.004439 0.000000 S\n0.257835 0.145729 0.278651 S\n0.257835 0.145729 0.721349 S\n0.757835 0.854271 0.221349 S\n0.757835 0.854271 0.778651 S\n0.660183 0.299047 0.500000 S\n0.160183 0.700953 0.000000 S\n",
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{
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"structure_string": "Fe8 Te8 O40\n1.0\n9.739149 0.000000 0.000000\n0.000000 8.009558 0.000000\n0.000000 2.484858 10.105250\nFe Te O\n8 8 40\ndirect\n0.486113 0.818092 0.458479 Fe\n0.986113 0.681908 0.541521 Fe\n0.513887 0.181908 0.541521 Fe\n0.013887 0.318092 0.458479 Fe\n0.391176 0.911041 0.113839 Fe\n0.891176 0.588959 0.886161 Fe\n0.608824 0.088959 0.886161 Fe\n0.108824 0.411041 0.113839 Fe\n0.165879 0.996879 0.294675 Te\n0.665879 0.503121 0.705325 Te\n0.834121 0.003121 0.705325 Te\n0.334121 0.496879 0.294675 Te\n0.282690 0.466266 0.654129 Te\n0.782690 0.033734 0.345871 Te\n0.717310 0.533734 0.345871 Te\n0.217310 0.966266 0.654129 Te\n0.496706 0.131474 0.057760 O\n0.996706 0.368526 0.942240 O\n0.503294 0.868526 0.942240 O\n0.003294 0.631474 0.057760 O\n0.142117 0.425133 0.901114 O\n0.642117 0.074867 0.098886 O\n0.857883 0.574867 0.098886 O\n0.357883 0.925133 0.901114 O\n0.055347 0.181878 0.207198 O\n0.555347 0.318122 0.792802 O\n0.944653 0.818122 0.792802 O\n0.444653 0.681878 0.207198 O\n0.362255 0.959863 0.313086 O\n0.862255 0.540137 0.686914 O\n0.637745 0.040137 0.686914 O\n0.137745 0.459863 0.313086 O\n0.350142 0.599027 0.452852 O\n0.850142 0.900973 0.547148 O\n0.649858 0.400973 0.547148 O\n0.149858 0.099027 0.452852 O\n0.197733 0.934372 0.130345 O\n0.697733 0.565628 0.869655 O\n0.802267 0.065628 0.869655 O\n0.302267 0.434372 0.130345 O\n0.205548 0.305793 0.840471 O\n0.705548 0.194207 0.159529 O\n0.794452 0.694207 0.159529 O\n0.294452 0.805793 0.840471 O\n0.394572 0.958269 0.574311 O\n0.894572 0.541731 0.425689 O\n0.605428 0.041731 0.425689 O\n0.105428 0.458269 0.574311 O\n0.543249 0.679837 0.635596 O\n0.043249 0.820163 0.364404 O\n0.456751 0.320163 0.364404 O\n0.956751 0.179837 0.635596 O\n0.155575 0.751621 0.624303 O\n0.655575 0.748379 0.375697 O\n0.844425 0.248379 0.375697 O\n0.344425 0.251621 0.624303 O\n",
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{
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"structure_string": "Rb4 La4 Se8 O32\n1.0\n7.623787 0.000000 0.000000\n0.000000 9.103606 0.000000\n0.000000 0.312118 11.357777\nRb La Se O\n4 4 8 32\ndirect\n0.348851 0.432619 0.837942 Rb\n0.651149 0.567381 0.162058 Rb\n0.848851 0.567381 0.662058 Rb\n0.151149 0.432619 0.337941 Rb\n0.163737 0.943067 0.848009 La\n0.836263 0.056933 0.151991 La\n0.663737 0.056933 0.651991 La\n0.336263 0.943067 0.348009 La\n0.164153 0.188555 0.606607 Se\n0.835847 0.811445 0.393393 Se\n0.664153 0.811445 0.893393 Se\n0.335847 0.188555 0.106607 Se\n0.338680 0.722146 0.588810 Se\n0.661320 0.277854 0.411190 Se\n0.838680 0.277854 0.911190 Se\n0.161320 0.722146 0.088810 Se\n0.817038 0.869716 0.530899 O\n0.182962 0.130284 0.469101 O\n0.317038 0.130284 0.969101 O\n0.682962 0.869716 0.030899 O\n0.502835 0.908187 0.821365 O\n0.497165 0.091813 0.178635 O\n0.002835 0.091813 0.678635 O\n0.997165 0.908187 0.321365 O\n0.136279 0.367169 0.606260 O\n0.863721 0.632831 0.393740 O\n0.636279 0.632831 0.893740 O\n0.363721 0.367169 0.106260 O\n0.253351 0.702011 0.955657 O\n0.746649 0.297989 0.044343 O\n0.753351 0.297989 0.544343 O\n0.246649 0.702011 0.455657 O\n0.439491 0.887159 0.560430 O\n0.560509 0.112841 0.439570 O\n0.939491 0.112841 0.939570 O\n0.060509 0.887159 0.060430 O\n0.476536 0.592019 0.627843 O\n0.523464 0.407981 0.372157 O\n0.976536 0.407981 0.872157 O\n0.023464 0.592019 0.127843 O\n0.838097 0.860110 0.806268 O\n0.161903 0.139890 0.193732 O\n0.338097 0.139890 0.693732 O\n0.661903 0.860110 0.306268 O\n0.185233 0.746262 0.693025 O\n0.814767 0.253738 0.306975 O\n0.685233 0.253738 0.806975 O\n0.314767 0.746262 0.193025 O\n",
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{
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"id": "mp-1199922",
"created_at": "2022-09-04T14:40:42.312752Z",
"structure_string": "Na8 Sn4 Ge10 O34\n1.0\n5.455474 0.000000 0.000000\n0.000000 7.084404 0.000000\n0.000000 1.157404 20.399523\nNa Sn Ge O\n8 4 10 34\ndirect\n0.766369 0.209450 0.540373 Na\n0.766369 0.790550 0.459627 Na\n0.011766 0.606064 0.778994 Na\n0.011766 0.393936 0.221006 Na\n0.770430 0.301497 0.959773 Na\n0.770430 0.698503 0.040227 Na\n0.525169 0.881330 0.723153 Na\n0.525169 0.118670 0.276847 Na\n0.010605 0.046760 0.840195 Sn\n0.010605 0.953240 0.159805 Sn\n0.529772 0.454661 0.660893 Sn\n0.529772 0.545339 0.339107 Sn\n0.050799 0.140453 0.674292 Ge\n0.050799 0.859547 0.325708 Ge\n0.520969 0.768371 0.884891 Ge\n0.520969 0.231629 0.115109 Ge\n0.487481 0.359600 0.826677 Ge\n0.487481 0.640400 0.173323 Ge\n0.023216 0.732970 0.615591 Ge\n0.023216 0.267030 0.384409 Ge\n0.276620 0.000000 0.000000 Ge\n0.268534 0.500000 0.500000 Ge\n0.486506 0.516908 0.893701 O\n0.486506 0.483092 0.106299 O\n0.480061 0.829824 0.968225 O\n0.480061 0.170176 0.031775 O\n0.097766 0.107226 0.937451 O\n0.097766 0.892774 0.062549 O\n0.604901 0.497488 0.758917 O\n0.604901 0.502512 0.241083 O\n0.231461 0.638035 0.674286 O\n0.231461 0.361965 0.325714 O\n0.715940 0.706771 0.639490 O\n0.715940 0.293229 0.360510 O\n0.453782 0.409872 0.563340 O\n0.453782 0.590128 0.436660 O\n0.362076 0.197962 0.687181 O\n0.362076 0.802038 0.312819 O\n0.678266 0.177829 0.859207 O\n0.678266 0.822171 0.140793 O\n0.834319 0.794609 0.865310 O\n0.834319 0.205391 0.134690 O\n0.176043 0.303360 0.814256 O\n0.176043 0.696640 0.185744 O\n0.926348 0.006731 0.742390 O\n0.926348 0.993269 0.257610 O\n0.863685 0.324687 0.641908 O\n0.863685 0.675313 0.358092 O\n0.054729 0.986143 0.605812 O\n0.054729 0.013857 0.394188 O\n0.063234 0.671712 0.531690 O\n0.063234 0.328288 0.468310 O\n0.314334 0.868724 0.826914 O\n0.314334 0.131276 0.173086 O\n0.460660 0.000000 0.500000 O\n0.087836 0.500000 0.000000 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Na",
"Sn",
"Ge",
"O"
],
"chemical_system": "Ge-Na-O-Sn",
"density": 4.06309068497554,
"density_atomic": 0.07102842826509927,
"volume": 788.4167138119867,
"volume_molar": 8.47849362162932,
"formula_full": "Na8 Sn4 Ge10 O34",
"formula_reduced": "Na4Sn2Ge5O17",
"formula_anonymous": "A2B4C5D17",
"energy": -352.66438177,
"energy_per_atom": -6.297578245892857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -329.30638177,
"band_gap": 0.0038,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.9942331,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:08.817000Z",
"spacegroup": 3
}
]
}