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{
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{
"id": "mp-758067",
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"structure_string": "Li8 Co8 P8 O36\n1.0\n5.530088 0.000000 0.000000\n0.000000 7.974108 0.000000\n0.000000 0.000000 14.725190\nLi Co P O\n8 8 8 36\ndirect\n0.750000 0.566696 0.253031 Li\n0.750000 0.547358 0.626056 Li\n0.250000 0.952642 0.126056 Li\n0.250000 0.933304 0.753031 Li\n0.750000 0.066696 0.246969 Li\n0.750000 0.047358 0.873944 Li\n0.250000 0.452642 0.373944 Li\n0.250000 0.433304 0.746969 Li\n0.500000 0.500000 0.000000 Co\n0.000000 0.500000 0.000000 Co\n0.750000 0.714806 0.435749 Co\n0.250000 0.785194 0.935749 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.000000 0.500000 Co\n0.750000 0.214806 0.064251 Co\n0.250000 0.285194 0.564251 Co\n0.250000 0.680770 0.576674 P\n0.750000 0.699034 0.837136 P\n0.250000 0.800966 0.337136 P\n0.750000 0.819230 0.076674 P\n0.250000 0.180770 0.923326 P\n0.750000 0.199034 0.662864 P\n0.250000 0.300966 0.162864 P\n0.750000 0.319230 0.423326 P\n0.750000 0.490029 0.474500 O\n0.750000 0.558076 0.915620 O\n0.250000 0.558467 0.921011 O\n0.750000 0.607573 0.749188 O\n0.250000 0.667747 0.679054 O\n0.025581 0.684014 0.351849 O\n0.474419 0.684014 0.351849 O\n0.511259 0.729132 0.042998 O\n0.988741 0.729132 0.042998 O\n0.011259 0.770868 0.542998 O\n0.488741 0.770868 0.542998 O\n0.525581 0.815986 0.851849 O\n0.974419 0.815986 0.851849 O\n0.750000 0.832253 0.179054 O\n0.250000 0.892427 0.249188 O\n0.750000 0.941533 0.421011 O\n0.250000 0.941924 0.415620 O\n0.250000 0.009971 0.974500 O\n0.750000 0.990029 0.025500 O\n0.750000 0.058076 0.584380 O\n0.250000 0.058467 0.578989 O\n0.750000 0.107573 0.750812 O\n0.250000 0.167747 0.820946 O\n0.025581 0.184014 0.148151 O\n0.474419 0.184014 0.148151 O\n0.511259 0.229132 0.457002 O\n0.988741 0.229132 0.457002 O\n0.011259 0.270868 0.957002 O\n0.488741 0.270868 0.957002 O\n0.525581 0.315986 0.648151 O\n0.974419 0.315986 0.648151 O\n0.750000 0.332253 0.320946 O\n0.250000 0.392427 0.250812 O\n0.750000 0.441533 0.078989 O\n0.250000 0.441924 0.084380 O\n0.250000 0.509971 0.525500 O\n",
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"spacegroup": 62
},
{
"id": "mp-569604",
"created_at": "2022-09-04T14:45:20.988305Z",
"structure_string": "Sb4 H72 C12 N12 Cl24\n1.0\n8.155063 0.000000 0.000000\n0.000000 13.092433 0.000000\n0.000000 11.265224 15.299975\nSb H C N Cl\n4 72 12 12 24\ndirect\n0.834455 0.125393 0.277567 Sb\n0.165545 0.874607 0.722433 Sb\n0.665545 0.125393 0.777567 Sb\n0.334455 0.874607 0.222433 Sb\n0.310171 0.294556 0.645730 H\n0.635072 0.686323 0.636345 H\n0.060610 0.563066 0.828659 H\n0.522869 0.344649 0.065685 H\n0.327344 0.766681 0.034432 H\n0.722480 0.587036 0.131058 H\n0.189829 0.294556 0.145730 H\n0.893002 0.104740 0.563421 H\n0.580815 0.470444 0.328934 H\n0.852164 0.721019 0.453873 H\n0.866028 0.995558 0.088533 H\n0.277520 0.412964 0.868942 H\n0.172656 0.766681 0.534432 H\n0.477131 0.655351 0.934315 H\n0.606633 0.141948 0.575366 H\n0.072848 0.533072 0.753128 H\n0.439390 0.563066 0.328659 H\n0.135663 0.211253 0.695720 H\n0.222480 0.412964 0.368942 H\n0.364928 0.313677 0.363655 H\n0.156734 0.439968 0.511569 H\n0.436843 0.867114 0.513565 H\n0.352164 0.278981 0.046127 H\n0.606998 0.104740 0.063421 H\n0.648608 0.092143 0.982685 H\n0.633972 0.995558 0.588533 H\n0.844730 0.636417 0.338774 H\n0.364337 0.211253 0.195720 H\n0.939390 0.436934 0.171341 H\n0.080815 0.529556 0.171066 H\n0.893367 0.141948 0.075366 H\n0.635663 0.788747 0.804280 H\n0.106998 0.895260 0.436579 H\n0.689829 0.705444 0.354270 H\n0.147836 0.278981 0.546127 H\n0.022869 0.655351 0.434315 H\n0.572848 0.466928 0.746872 H\n0.560610 0.436934 0.671341 H\n0.366028 0.004442 0.411467 H\n0.563157 0.132886 0.486435 H\n0.344730 0.363583 0.161226 H\n0.148608 0.907857 0.517315 H\n0.919185 0.470444 0.828934 H\n0.843266 0.560032 0.488431 H\n0.777520 0.587036 0.631058 H\n0.647836 0.721019 0.953873 H\n0.351392 0.907857 0.017315 H\n0.936843 0.132886 0.986435 H\n0.393367 0.858052 0.424634 H\n0.977131 0.344649 0.565685 H\n0.851392 0.092143 0.482685 H\n0.864928 0.686323 0.136345 H\n0.611571 0.660406 0.554231 H\n0.343266 0.439968 0.011569 H\n0.827344 0.233319 0.465568 H\n0.427152 0.533072 0.253128 H\n0.864337 0.788747 0.304280 H\n0.656734 0.560032 0.988431 H\n0.419185 0.529556 0.671066 H\n0.155270 0.363583 0.661226 H\n0.388429 0.339594 0.445769 H\n0.655270 0.636417 0.838774 H\n0.111571 0.339594 0.945769 H\n0.810171 0.705444 0.854270 H\n0.133972 0.004442 0.911467 H\n0.063157 0.867114 0.013565 H\n0.927152 0.466928 0.246872 H\n0.106633 0.858052 0.924634 H\n0.135072 0.313677 0.863655 H\n0.888429 0.660406 0.054231 H\n0.672656 0.233319 0.965568 H\n0.393002 0.895260 0.936579 H\n0.610855 0.655652 0.938748 C\n0.357939 0.901076 0.457219 C\n0.649344 0.617714 0.621616 C\n0.142061 0.901076 0.957219 C\n0.110855 0.344348 0.561252 C\n0.889145 0.655652 0.438748 C\n0.642061 0.098924 0.542781 C\n0.850656 0.617714 0.121616 C\n0.350656 0.382286 0.378384 C\n0.857939 0.098924 0.042781 C\n0.389145 0.344348 0.061252 C\n0.149344 0.382286 0.878384 C\n0.814570 0.134777 0.511726 N\n0.185430 0.865223 0.488274 N\n0.314570 0.865223 0.988274 N\n0.817550 0.700384 0.352829 N\n0.682450 0.700384 0.852829 N\n0.182450 0.299616 0.647171 N\n0.317550 0.299616 0.147171 N\n0.456016 0.494335 0.318116 N\n0.043984 0.494335 0.818116 N\n0.685430 0.134777 0.011726 N\n0.543984 0.505665 0.681884 N\n0.956016 0.505665 0.181884 N\n0.133378 0.733052 0.217480 Cl\n0.060562 0.952228 0.283342 Cl\n0.567703 0.805166 0.173357 Cl\n0.783930 0.948161 0.442137 Cl\n0.839686 0.439786 0.367579 Cl\n0.924596 0.328291 0.111885 Cl\n0.716070 0.948161 0.942137 Cl\n0.283930 0.051839 0.057863 Cl\n0.075404 0.671709 0.888115 Cl\n0.633378 0.266948 0.282520 Cl\n0.160314 0.560214 0.632421 Cl\n0.432297 0.194834 0.826643 Cl\n0.560562 0.047772 0.216658 Cl\n0.932297 0.805166 0.673357 Cl\n0.866622 0.266948 0.782520 Cl\n0.660314 0.439786 0.867579 Cl\n0.939438 0.047772 0.716658 Cl\n0.439438 0.952228 0.783342 Cl\n0.067703 0.194834 0.326643 Cl\n0.366622 0.733052 0.717480 Cl\n0.339686 0.560214 0.132421 Cl\n0.424596 0.671709 0.388115 Cl\n0.575404 0.328291 0.611885 Cl\n0.216070 0.051839 0.557863 Cl\n",
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"elements": [
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"H",
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"volume": 1633.5724546152703,
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"formula_full": "Sb4 H72 C12 N12 Cl24",
"formula_reduced": "SbH18C3(NCl2)3",
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"spacegroup": 14
},
{
"id": "mp-1214427",
"created_at": "2022-09-04T14:45:21.043195Z",
"structure_string": "Ba2 Er2 Al6 Si2 N8 O6\n1.0\n3.068920 -5.315525 0.000000\n3.068920 5.315525 0.000000\n0.000000 0.000000 10.147746\nBa Er Al Si N O\n2 2 6 2 8 6\ndirect\n0.666667 0.333333 0.553107 Ba\n0.333333 0.666667 0.053107 Ba\n0.666667 0.333333 0.937490 Er\n0.333333 0.666667 0.437490 Er\n0.165414 0.330829 0.737927 Al\n0.165414 0.834586 0.737927 Al\n0.834586 0.669171 0.237927 Al\n0.669171 0.834586 0.737927 Al\n0.834586 0.165414 0.237927 Al\n0.330829 0.165414 0.237927 Al\n0.000000 0.000000 0.000713 Si\n0.000000 0.000000 0.500713 Si\n0.000000 0.000000 0.819180 N\n0.000000 0.000000 0.319180 N\n0.154242 0.308484 0.556681 N\n0.154242 0.845758 0.556681 N\n0.845758 0.691516 0.056681 N\n0.691516 0.845758 0.556681 N\n0.845758 0.154242 0.056681 N\n0.308484 0.154242 0.056681 N\n0.489496 0.978992 0.793038 O\n0.489496 0.510504 0.793038 O\n0.510504 0.021008 0.293038 O\n0.021008 0.510504 0.793038 O\n0.510504 0.489496 0.293038 O\n0.978992 0.489496 0.293038 O\n",
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{
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"structure_string": "Li1 Ni9 O13\n1.0\n2.988048 -0.284760 0.063827\n-2.008246 5.427170 -0.157100\n0.216925 1.749761 14.331774\nLi Ni O\n1 9 13\ndirect\n0.455099 0.486040 0.499035 Li\n0.489983 0.999941 0.498912 Ni\n0.610909 0.272960 0.047094 Ni\n0.341760 0.761679 0.954448 Ni\n0.959528 0.402861 0.326042 Ni\n0.024126 0.603781 0.671170 Ni\n0.847029 0.760872 0.132192 Ni\n0.149801 0.260246 0.866314 Ni\n0.893901 0.875098 0.336796 Ni\n0.090124 0.130746 0.661953 Ni\n0.005741 0.997112 0.000804 O\n0.649321 0.595947 0.260735 O\n0.336122 0.411309 0.735433 O\n0.223340 0.550639 0.078504 O\n0.788355 0.456281 0.918519 O\n0.533280 0.017260 0.163898 O\n0.450918 0.004889 0.834691 O\n0.561699 0.064899 0.259697 O\n0.412271 0.946545 0.739893 O\n0.238247 0.702632 0.413887 O\n0.762813 0.301358 0.583611 O\n0.163000 0.171760 0.410718 O\n0.825133 0.837645 0.588985 O\n",
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{
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"structure_string": "Ba6 Mg2 Ru4 O18\n1.0\n2.927991 -5.071429 0.000000\n2.927991 5.071429 0.000000\n0.000000 0.000000 14.123797\nBa Mg Ru O\n6 2 4 18\ndirect\n0.333333 0.666667 0.411369 Ba\n0.666667 0.333333 0.911369 Ba\n0.666667 0.333333 0.588631 Ba\n0.333333 0.666667 0.088631 Ba\n0.000000 0.000000 0.750000 Ba\n0.000000 0.000000 0.250000 Ba\n0.000000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.666667 0.333333 0.339199 Ru\n0.333333 0.666667 0.839199 Ru\n0.666667 0.333333 0.160801 Ru\n0.333333 0.666667 0.660801 Ru\n0.827078 0.654155 0.414754 O\n0.345845 0.172922 0.414754 O\n0.827078 0.172922 0.414754 O\n0.172922 0.827078 0.914754 O\n0.172922 0.827078 0.585246 O\n0.172922 0.345845 0.914754 O\n0.654155 0.827078 0.914754 O\n0.345845 0.172922 0.085246 O\n0.827078 0.654155 0.085246 O\n0.172922 0.345845 0.585246 O\n0.654155 0.827078 0.585246 O\n0.827078 0.172922 0.085246 O\n0.507714 0.492286 0.250000 O\n0.015429 0.507714 0.750000 O\n0.492286 0.984571 0.750000 O\n0.507714 0.015429 0.250000 O\n0.984571 0.492286 0.250000 O\n0.492286 0.507714 0.750000 O\n",
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"formula_full": "Ba6 Mg2 Ru4 O18",
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{
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"structure_string": "Li4 Fe4 P8 O28\n1.0\n-2.373886 4.247840 5.077823\n-7.141172 -6.179026 0.745270\n6.422485 -2.245198 5.498791\nLi Fe P O\n4 4 8 28\ndirect\n0.000004 0.999996 0.999985 Li\n0.500008 0.500005 0.499997 Li\n0.749983 0.749981 0.249958 Li\n0.250040 0.250032 0.750045 Li\n0.921480 0.230405 0.464087 Fe\n0.078490 0.769590 0.535886 Fe\n0.421433 0.730365 0.964097 Fe\n0.578564 0.269626 0.035931 Fe\n0.586241 0.021543 0.241478 P\n0.086227 0.521552 0.741528 P\n0.913781 0.478447 0.258462 P\n0.413760 0.978449 0.758526 P\n0.177967 0.948499 0.261247 P\n0.677967 0.448537 0.761284 P\n0.322042 0.551466 0.238723 P\n0.822018 0.051502 0.738744 P\n0.556539 0.149933 0.181671 O\n0.056515 0.649940 0.681711 O\n0.943484 0.350063 0.318285 O\n0.443456 0.850075 0.818346 O\n0.637244 0.873116 0.107634 O\n0.137209 0.373141 0.607657 O\n0.862797 0.626862 0.392336 O\n0.362767 0.126882 0.892366 O\n0.594949 0.599961 0.791815 O\n0.094952 0.099961 0.291833 O\n0.905042 0.900046 0.708164 O\n0.405048 0.400033 0.208190 O\n0.195798 0.869063 0.075671 O\n0.695835 0.369096 0.575696 O\n0.304160 0.630909 0.424310 O\n0.804198 0.130933 0.924324 O\n0.390767 0.982580 0.330585 O\n0.890759 0.482620 0.830641 O\n0.109249 0.517387 0.169353 O\n0.609226 0.017407 0.669415 O\n0.230973 0.560172 0.874866 O\n0.730991 0.060201 0.374864 O\n0.269004 0.939783 0.625146 O\n0.769031 0.439828 0.125124 O\n0.435547 0.649319 0.153047 O\n0.935516 0.149370 0.653059 O\n0.064469 0.850637 0.346948 O\n0.564468 0.350683 0.846963 O\n",
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"formula_full": "Li4 Fe4 P8 O28",
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