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{
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{
"id": "mp-1189517",
"created_at": "2022-09-04T14:40:18.888960Z",
"structure_string": "Fe8 Ni4 C4\n1.0\n4.398232 0.000000 0.000000\n0.000000 5.075899 0.000000\n0.000000 0.000000 6.760069\nFe Ni C\n8 4 4\ndirect\n0.171543 0.678849 0.069935 Fe\n0.328457 0.178849 0.430065 Fe\n0.828457 0.321151 0.569935 Fe\n0.671543 0.821151 0.930065 Fe\n0.828457 0.321151 0.930065 Fe\n0.671543 0.821151 0.569935 Fe\n0.171543 0.678849 0.430065 Fe\n0.328457 0.178849 0.069935 Fe\n0.660842 0.540201 0.250000 Ni\n0.839158 0.040201 0.250000 Ni\n0.339158 0.459799 0.750000 Ni\n0.160842 0.959799 0.750000 Ni\n0.061863 0.381480 0.250000 C\n0.438137 0.881480 0.250000 C\n0.938137 0.618520 0.750000 C\n0.561863 0.118520 0.750000 C\n",
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{
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"structure_string": "La2 Mg2 Cr2 Ag2 O12\n1.0\n5.515894 -0.005067 0.033342\n-0.005169 5.640607 -0.003461\n0.038974 -0.004855 7.820481\nLa Mg Cr Ag O\n2 2 2 2 12\ndirect\n0.002501 0.939574 0.749422 La\n0.503091 0.560365 0.250341 La\n0.474912 0.447525 0.758925 Mg\n0.974928 0.052790 0.258839 Mg\n0.488784 0.013421 0.504509 Cr\n0.988740 0.486392 0.004224 Cr\n0.487190 0.002168 0.000963 Ag\n0.986292 0.496822 0.500979 Ag\n0.107471 0.407853 0.228129 O\n0.180609 0.270597 0.907891 O\n0.234525 0.208774 0.564558 O\n0.309955 0.675364 0.939091 O\n0.376499 0.725748 0.571221 O\n0.338969 0.948308 0.273283 O\n0.607945 0.091901 0.729921 O\n0.680759 0.231262 0.408402 O\n0.732286 0.289956 0.063833 O\n0.808922 0.826340 0.438613 O\n0.877458 0.773240 0.071767 O\n0.838158 0.551598 0.775092 O\n",
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{
"id": "mp-1197676",
"created_at": "2022-09-04T14:40:18.933210Z",
"structure_string": "Na4 H24 C16 S4 N12 O20\n1.0\n5.008314 7.298083 0.000000\n-5.008314 7.298083 0.000000\n0.000000 6.512774 13.360168\nNa H C S N O\n4 24 16 4 12 20\ndirect\n0.500000 0.500000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.559313 0.440687 0.750000 Na\n0.440687 0.559313 0.250000 Na\n0.837155 0.625851 0.941440 H\n0.374149 0.162845 0.558560 H\n0.162845 0.374149 0.058560 H\n0.625851 0.837155 0.441440 H\n0.172534 0.812665 0.839355 H\n0.187335 0.827466 0.660645 H\n0.827466 0.187335 0.160645 H\n0.812665 0.172534 0.339355 H\n0.095002 0.961362 0.909431 H\n0.038638 0.904998 0.590569 H\n0.904998 0.038638 0.090569 H\n0.961362 0.095002 0.409431 H\n0.022050 0.362063 0.719719 H\n0.637937 0.977950 0.780281 H\n0.977950 0.637937 0.280281 H\n0.362063 0.022050 0.219719 H\n0.623352 0.198024 0.933248 H\n0.801976 0.376648 0.566752 H\n0.376648 0.801976 0.066752 H\n0.198024 0.623352 0.433248 H\n0.433277 0.227766 0.944018 H\n0.772234 0.566723 0.555982 H\n0.566723 0.772234 0.055982 H\n0.227766 0.433277 0.444018 H\n0.941698 0.814911 0.936983 C\n0.185089 0.058302 0.563017 C\n0.058302 0.185089 0.063017 C\n0.814911 0.941698 0.436983 C\n0.038536 0.518297 0.804416 C\n0.481703 0.961464 0.695584 C\n0.961464 0.481703 0.195584 C\n0.518297 0.038536 0.304416 C\n0.887965 0.446299 0.847056 C\n0.553701 0.112035 0.652944 C\n0.112035 0.553701 0.152944 C\n0.446299 0.887965 0.347056 C\n0.177431 0.469708 0.716963 C\n0.530292 0.822569 0.783037 C\n0.822569 0.530292 0.283037 C\n0.469708 0.177431 0.216963 C\n0.781838 0.889024 0.028237 S\n0.110976 0.218162 0.471763 S\n0.218162 0.110976 0.971763 S\n0.889024 0.781838 0.528237 S\n0.934655 0.685336 0.909384 N\n0.314664 0.065345 0.590616 N\n0.065345 0.314664 0.090616 N\n0.685336 0.934655 0.409384 N\n0.054398 0.633089 0.833764 N\n0.366911 0.945602 0.666236 N\n0.945602 0.366911 0.166236 N\n0.633089 0.054398 0.333764 N\n0.076572 0.873226 0.888221 N\n0.126774 0.923428 0.611779 N\n0.923428 0.126774 0.111779 N\n0.873226 0.076572 0.388221 N\n0.785887 0.470849 0.928841 O\n0.529151 0.214113 0.571159 O\n0.214113 0.529151 0.071159 O\n0.470849 0.785887 0.428841 O\n0.872409 0.366833 0.795031 O\n0.633167 0.127591 0.704969 O\n0.127591 0.633167 0.204969 O\n0.366833 0.872409 0.295031 O\n0.145894 0.379168 0.675487 O\n0.620832 0.854106 0.824513 O\n0.854106 0.620832 0.324513 O\n0.379168 0.145894 0.175487 O\n0.309992 0.513095 0.685243 O\n0.486905 0.690008 0.814757 O\n0.690008 0.486905 0.314757 O\n0.513095 0.309992 0.185243 O\n0.523025 0.286097 0.919006 O\n0.713903 0.476975 0.580994 O\n0.476975 0.713903 0.080994 O\n0.286097 0.523025 0.419006 O\n",
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"elements": [
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"H",
"C",
"S",
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],
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"density": 1.5721133313934879,
"density_atomic": 0.08191203665583899,
"volume": 976.6574396889607,
"volume_molar": 7.351960720135165,
"formula_full": "Na4 H24 C16 S4 N12 O20",
"formula_reduced": "NaH6C4SN3O5",
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"energy": -522.90310089,
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"spacegroup": 15
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{
"id": "mp-1200138",
"created_at": "2022-09-04T14:40:18.894911Z",
"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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{
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"structure_string": "Li6 Co5 O10\n1.0\n5.455648 0.000000 0.000000\n2.411918 5.785660 0.000000\n1.795994 0.839477 8.003500\nLi Co O\n6 5 10\ndirect\n0.542642 0.709676 0.724417 Li\n0.533028 0.574850 0.366562 Li\n0.537274 0.133901 0.549899 Li\n0.458998 0.663158 0.052640 Li\n0.456770 0.083849 0.871583 Li\n0.463362 0.236046 0.237960 Li\n0.999402 0.895719 0.801364 Co\n0.999030 0.698584 0.390276 Co\n0.995455 0.296559 0.595485 Co\n0.004008 0.505046 0.002529 Co\n0.003291 0.106415 0.208771 Co\n0.744945 0.751560 0.892650 O\n0.754558 0.995440 0.344714 O\n0.743709 0.593494 0.516352 O\n0.746403 0.144422 0.711621 O\n0.744977 0.397669 0.158468 O\n0.254824 0.640362 0.898648 O\n0.246001 0.811530 0.249463 O\n0.261729 0.415423 0.438574 O\n0.253048 0.029434 0.712532 O\n0.256533 0.216872 0.075509 O\n",
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{
"id": "mp-1102658",
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"structure_string": "Nb4 Si4 Ni4\n1.0\n0.000000 -3.693427 0.000000\n-6.240520 0.000000 0.000000\n0.000000 0.000000 -7.078954\nNb Si Ni\n4 4 4\ndirect\n0.750000 0.481073 0.323572 Nb\n0.750000 0.981073 0.176428 Nb\n0.250000 0.518927 0.676428 Nb\n0.250000 0.018927 0.823572 Nb\n0.750000 0.719396 0.882962 Si\n0.750000 0.219396 0.617038 Si\n0.250000 0.280604 0.117038 Si\n0.250000 0.780604 0.382962 Si\n0.750000 0.345384 0.932577 Ni\n0.750000 0.845384 0.567423 Ni\n0.250000 0.654616 0.067423 Ni\n0.250000 0.154616 0.432577 Ni\n",
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{
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"structure_string": "Ba8 Sr2 Fe10 O30\n1.0\n-4.010078 4.011946 -0.000517\n-4.010078 -4.011945 -0.000518\n-4.007438 0.000003 20.255382\nBa Sr Fe O\n8 2 10 30\ndirect\n0.351274 0.851313 0.297256 Ba\n0.851312 0.351274 0.297256 Ba\n0.048141 0.548146 0.903765 Ba\n0.548146 0.048140 0.903765 Ba\n0.250362 0.750361 0.499232 Ba\n0.750358 0.250360 0.499231 Ba\n0.149993 0.650024 0.700132 Ba\n0.650024 0.149993 0.700132 Ba\n0.449955 0.950096 0.099940 Sr\n0.950096 0.449957 0.099940 Sr\n0.401610 0.401609 0.196659 Fe\n0.901264 0.901275 0.197199 Fe\n0.299564 0.299566 0.400795 Fe\n0.099930 0.099929 0.800489 Fe\n0.597157 0.597158 0.805424 Fe\n0.200369 0.200381 0.599506 Fe\n0.700207 0.700205 0.600158 Fe\n0.498992 0.498988 0.002199 Fe\n0.998387 0.998390 0.003293 Fe\n0.801069 0.801051 0.397568 Fe\n0.447920 0.447923 0.103453 O\n0.950204 0.950204 0.100237 O\n0.354462 0.354465 0.290865 O\n0.853665 0.853665 0.293231 O\n0.046114 0.046115 0.907058 O\n0.547974 0.547971 0.904635 O\n0.248911 0.248911 0.501545 O\n0.748594 0.748593 0.502682 O\n0.150219 0.150220 0.699224 O\n0.653136 0.653132 0.693980 O\n0.452466 0.948313 0.599528 O\n0.948311 0.452464 0.599528 O\n0.947716 0.947714 0.599438 O\n0.452941 0.452940 0.599531 O\n0.744800 0.247686 0.007488 O\n0.247688 0.744801 0.007488 O\n0.649301 0.157083 0.193619 O\n0.157083 0.649303 0.193619 O\n0.247524 0.247523 0.007165 O\n0.745116 0.745116 0.007480 O\n0.154416 0.154419 0.193519 O\n0.652130 0.652133 0.193465 O\n0.550601 0.051740 0.397440 O\n0.051741 0.550596 0.397440 O\n0.351067 0.847217 0.801869 O\n0.847217 0.351068 0.801869 O\n0.051858 0.051859 0.397465 O\n0.550472 0.550472 0.397431 O\n0.847215 0.847215 0.801874 O\n0.350928 0.350926 0.801897 O\n",
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"formula_full": "Ba8 Sr2 Fe10 O30",
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{
"id": "mp-1043169",
"created_at": "2022-09-04T14:40:18.926992Z",
"structure_string": "Mg2 Co4 O10\n1.0\n1.851798 -5.118302 0.000000\n1.851798 5.118302 0.000000\n0.000000 0.000000 11.131429\nMg Co O\n2 4 10\ndirect\n0.110941 0.889059 0.750000 Mg\n0.889059 0.110941 0.250000 Mg\n0.795291 0.204709 0.597021 Co\n0.204709 0.795291 0.402979 Co\n0.204709 0.795291 0.097021 Co\n0.795291 0.204709 0.902979 Co\n0.302886 0.697114 0.250000 O\n0.697114 0.302886 0.750000 O\n0.767318 0.232682 0.080028 O\n0.232682 0.767318 0.919972 O\n0.232682 0.767318 0.580028 O\n0.767318 0.232682 0.419972 O\n0.957104 0.042896 0.630155 O\n0.042896 0.957104 0.369845 O\n0.957104 0.042896 0.869845 O\n0.042896 0.957104 0.130155 O\n",
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