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{
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{
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{
"id": "mp-1233033",
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"structure_string": "Ca1 P4 Br12 O4\n1.0\n5.862001 -0.341711 0.000315\n-0.391815 11.714923 0.026822\n-0.002267 0.025580 11.676384\nCa P Br O\n1 4 12 4\ndirect\n0.419451 0.014264 0.246396 Ca\n0.372112 0.329309 0.246711 P\n0.604126 0.686177 0.745751 P\n0.927988 0.184653 0.744398 P\n0.043804 0.748084 0.244398 P\n0.828317 0.668364 0.596740 Br\n0.910445 0.040538 0.247066 Br\n0.310025 0.827042 0.401822 Br\n0.701127 0.167508 0.894954 Br\n0.172591 0.360444 0.399022 Br\n0.826567 0.666488 0.895354 Br\n0.371119 0.528165 0.745172 Br\n0.698467 0.163746 0.595267 Br\n0.109737 0.029708 0.746737 Br\n0.173351 0.359883 0.093615 Br\n0.310092 0.831039 0.088062 Br\n0.655617 0.461755 0.245923 Br\n0.492547 0.793845 0.745787 O\n0.075461 0.293589 0.742290 O\n0.446032 0.210683 0.247500 O\n0.061444 0.622217 0.243434 O\n",
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{
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{
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"structure_string": "Ag4 C16 O4 F36\n1.0\n6.987795 0.000000 0.000000\n0.356323 10.392495 0.000000\n0.123464 0.982319 10.979481\nAg C O F\n4 16 4 36\ndirect\n0.798515 0.908786 0.582961 Ag\n0.201485 0.091214 0.417039 Ag\n0.689032 0.029963 0.323608 Ag\n0.310968 0.970037 0.676392 Ag\n0.545576 0.357158 0.231396 C\n0.454424 0.642842 0.768604 C\n0.931496 0.166089 0.797672 C\n0.838600 0.272045 0.586351 C\n0.790692 0.702741 0.829865 C\n0.422370 0.244594 0.189343 C\n0.577630 0.755406 0.810657 C\n0.820935 0.707200 0.334125 C\n0.179065 0.292800 0.665875 C\n0.498239 0.796650 0.936802 C\n0.994213 0.800805 0.337437 C\n0.005787 0.199195 0.662563 C\n0.161400 0.727955 0.413649 C\n0.068504 0.833911 0.202328 C\n0.209308 0.297259 0.170135 C\n0.501761 0.203350 0.063198 C\n0.058091 0.086822 0.609720 O\n0.427420 0.139835 0.275319 O\n0.572580 0.860165 0.724681 O\n0.941909 0.913178 0.390280 O\n0.295966 0.813211 0.441579 F\n0.747545 0.364986 0.645142 F\n0.377822 0.125406 0.014055 F\n0.185363 0.379165 0.068779 F\n0.466921 0.694828 0.019026 F\n0.814637 0.620835 0.931221 F\n0.148799 0.360417 0.267365 F\n0.753085 0.117710 0.797298 F\n0.622178 0.874594 0.985945 F\n0.875543 0.586484 0.309292 F\n0.671255 0.134982 0.078653 F\n0.047293 0.074322 0.857111 F\n0.909568 0.802744 0.837455 F\n0.264017 0.674434 0.777629 F\n0.308004 0.244836 0.751516 F\n0.735983 0.325566 0.222371 F\n0.906665 0.326723 0.478712 F\n0.513438 0.471755 0.165244 F\n0.725931 0.697651 0.442838 F\n0.491037 0.625415 0.650054 F\n0.533079 0.305172 0.980974 F\n0.328745 0.865018 0.921347 F\n0.075967 0.729757 0.136920 F\n0.508963 0.374585 0.349946 F\n0.851201 0.639583 0.732635 F\n0.486562 0.528245 0.834756 F\n0.090432 0.197256 0.162545 F\n0.252455 0.635014 0.354858 F\n0.952707 0.925678 0.142889 F\n0.124457 0.413516 0.690708 F\n0.691996 0.755164 0.248484 F\n0.704034 0.186789 0.558421 F\n0.274069 0.302349 0.557162 F\n0.246915 0.882290 0.202702 F\n0.924033 0.270243 0.863080 F\n0.093335 0.673277 0.521288 F\n",
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{
"id": "mp-757185",
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"structure_string": "Li4 Mn4 P4 O16\n1.0\n4.187171 3.006578 -0.069668\n-4.187836 3.007530 0.071198\n-0.642058 0.004202 16.149176\nLi Mn P O\n4 4 4 16\ndirect\n0.282278 0.771443 0.748574 Li\n0.228501 0.717817 0.248557 Li\n0.771489 0.282137 0.751429 Li\n0.717711 0.228515 0.251436 Li\n0.920090 0.626793 0.584014 Mn\n0.079928 0.373308 0.415984 Mn\n0.626200 0.919451 0.915984 Mn\n0.373796 0.080481 0.084023 Mn\n0.257770 0.288840 0.631013 P\n0.288711 0.257598 0.868981 P\n0.711283 0.742343 0.131026 P\n0.742234 0.711227 0.368979 P\n0.110255 0.427497 0.688766 O\n0.572608 0.889781 0.188785 O\n0.427389 0.110164 0.811221 O\n0.889778 0.572599 0.311229 O\n0.973357 0.158521 0.855300 O\n0.841243 0.026520 0.355255 O\n0.158812 0.973551 0.644755 O\n0.026639 0.841426 0.144705 O\n0.403597 0.571184 0.853039 O\n0.428585 0.596190 0.353115 O\n0.571422 0.403895 0.646860 O\n0.596392 0.428757 0.146968 O\n0.173136 0.369208 0.541686 O\n0.630893 0.826843 0.041688 O\n0.369105 0.173101 0.958320 O\n0.826800 0.630810 0.458307 O\n",
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{
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"structure_string": "K4 Na4 Li8 S8 O32\n1.0\n4.998568 0.000000 0.000000\n0.000000 7.881211 0.000000\n0.000000 0.000000 19.332267\nK Na Li S O\n4 4 8 8 32\ndirect\n0.497602 0.943402 0.572727 K\n0.997602 0.556598 0.427273 K\n0.502398 0.443402 0.927273 K\n0.002398 0.056598 0.072727 K\n0.015223 0.249282 0.276182 Na\n0.984777 0.749282 0.223818 Na\n0.484777 0.750718 0.776182 Na\n0.515223 0.250718 0.723818 Na\n0.004760 0.743715 0.911167 Li\n0.504760 0.756285 0.088833 Li\n0.995240 0.243715 0.588833 Li\n0.495240 0.256285 0.411167 Li\n0.035657 0.099328 0.859406 Li\n0.535657 0.400672 0.140594 Li\n0.964343 0.599328 0.640594 Li\n0.464343 0.900672 0.359406 Li\n0.967243 0.467881 0.793194 S\n0.532757 0.532119 0.293194 S\n0.467243 0.032119 0.206806 S\n0.032757 0.967881 0.706806 S\n0.007921 0.548184 0.059287 S\n0.507921 0.951816 0.940713 S\n0.992079 0.048184 0.440713 S\n0.492079 0.451816 0.559287 S\n0.199646 0.461607 0.577006 O\n0.699646 0.038393 0.422994 O\n0.800354 0.961607 0.922994 O\n0.300354 0.538393 0.077006 O\n0.518406 0.433671 0.482858 O\n0.018406 0.066329 0.517142 O\n0.481594 0.933671 0.017142 O\n0.981594 0.566329 0.982858 O\n0.630898 0.609109 0.581857 O\n0.130898 0.890891 0.418143 O\n0.369102 0.109109 0.918143 O\n0.869102 0.390891 0.081857 O\n0.610335 0.301019 0.594689 O\n0.110335 0.198981 0.405311 O\n0.389665 0.801019 0.905311 O\n0.889665 0.698981 0.094689 O\n0.631739 0.380842 0.332347 O\n0.131739 0.119158 0.667653 O\n0.368261 0.880842 0.167653 O\n0.868261 0.619158 0.832347 O\n0.871352 0.310682 0.828750 O\n0.371352 0.189318 0.171250 O\n0.128648 0.810682 0.671250 O\n0.628648 0.689318 0.328750 O\n0.265098 0.470120 0.790240 O\n0.765098 0.029880 0.209760 O\n0.734902 0.970120 0.709760 O\n0.234902 0.529880 0.290240 O\n0.849755 0.472824 0.722373 O\n0.349755 0.027176 0.277627 O\n0.150245 0.972824 0.777627 O\n0.650245 0.527176 0.222373 O\n",
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"structure_string": "Ba1 Mg6 Al1 O8\n1.0\n8.613770 0.000000 0.000000\n0.000000 4.765860 -0.000000\n-0.000000 0.000000 4.765860\nBa Mg Al O\n1 6 1 8\ndirect\n0.500000 0.000000 0.000000 Ba\n-0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.236982 0.000000 0.500000 Mg\n0.763018 -0.000000 0.500000 Mg\n0.236982 0.500000 0.000000 Mg\n0.763018 0.500000 -0.000000 Mg\n-0.000000 0.000000 0.000000 Al\n0.205060 0.000000 0.000000 O\n0.794940 -0.000000 -0.000000 O\n0.249837 0.500000 0.500000 O\n0.750163 0.500000 0.500000 O\n-0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n-0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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"elements": [
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],
"chemical_system": "Al-Ba-Mg-O",
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"density_atomic": 0.08177944338390487,
"volume": 195.64818905516032,
"volume_molar": 7.363880837057918,
"formula_full": "Ba1 Mg6 Al1 O8",
"formula_reduced": "BaMg6AlO8",
"formula_anonymous": "ABC6D8",
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"decomposes_to": null,
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"energy_uncorrected": -90.3677088,
"band_gap": 1.9621000000000004,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.143000Z",
"spacegroup": 123
},
{
"id": "mp-549058",
"created_at": "2022-09-04T14:39:29.291829Z",
"structure_string": "Ba4 Fe4 Se4 O2 F4\n1.0\n4.180273 0.000324 -0.850110\n-0.173291 4.176519 -0.850285\n3.892541 4.058544 19.137466\nBa Fe Se O F\n4 4 4 2 4\ndirect\n0.999987 0.999987 0.329744 Ba\n0.499987 0.499987 0.829744 Ba\n0.500013 0.500013 0.170256 Ba\n0.000013 0.000013 0.670256 Ba\n0.500000 0.000000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.499776 0.499780 0.409556 Se\n0.999776 0.999780 0.909556 Se\n0.000224 0.000221 0.090444 Se\n0.500224 0.500221 0.590444 Se\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.999995 0.500002 0.250006 F\n0.499995 0.000002 0.750006 F\n0.500005 0.999998 0.249994 F\n0.000005 0.499998 0.749994 F\n",
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"elements": [
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],
"chemical_system": "Ba-F-Fe-O-Se",
"density": 5.473996335153289,
"density_atomic": 0.04959156316579703,
"volume": 362.96496522647385,
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"formula_full": "Ba4 Fe4 Se4 O2 F4",
"formula_reduced": "Ba2Fe2Se2OF2",
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"updated_at": "2021-11-28T01:34:34.220000Z",
"spacegroup": 139
},
{
"id": "mp-764273",
"created_at": "2022-09-04T14:40:41.041506Z",
"structure_string": "Na4 Li2 Mn2 P2 C2 O14\n1.0\n0.261105 0.000002 5.287168\n0.000050 6.882631 0.000000\n-8.847846 -0.000064 -0.225307\nNa Li Mn P C O\n4 2 2 2 2 14\ndirect\n0.285672 0.996424 0.747103 Na\n0.285680 0.503582 0.747101 Na\n0.714327 0.496385 0.252846 Na\n0.714337 0.003608 0.252850 Na\n0.878323 0.250006 0.876493 Li\n0.121662 0.749996 0.123485 Li\n0.203303 0.249996 0.358167 Mn\n0.796884 0.750000 0.641936 Mn\n0.717383 0.249998 0.590975 P\n0.282675 0.749997 0.409039 P\n0.761902 0.750004 0.943168 C\n0.237996 0.249998 0.056822 C\n0.267787 0.250011 0.913084 O\n0.732168 0.749994 0.086908 O\n0.992725 0.750001 0.898559 O\n0.007131 0.249998 0.101402 O\n0.570346 0.750011 0.842858 O\n0.429521 0.249995 0.157154 O\n0.172394 0.749998 0.566693 O\n0.827584 0.250001 0.433307 O\n0.421909 0.249995 0.568016 O\n0.578134 0.749997 0.432056 O\n0.807137 0.070282 0.688474 O\n0.807125 0.429725 0.688473 O\n0.192943 0.570258 0.311522 O\n0.192946 0.929732 0.311524 O\n",
"nsites": 26,
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"elements": [
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],
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"density_atomic": 0.08085459239840201,
"volume": 321.56491336803595,
"volume_molar": 7.448112199151994,
"formula_full": "Na4 Li2 Mn2 P2 C2 O14",
"formula_reduced": "Na2LiMnPCO7",
"formula_anonymous": "ABCDE2F7",
"energy": -187.7740627,
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"updated_at": "2021-11-28T01:35:02.731000Z",
"spacegroup": 11
}
]
}