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{
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"results": [
{
"id": "oqmd-1348197",
"created_at": "2022-09-04T15:46:44.253390Z",
"updated_at": "2022-09-04T15:46:44.253405Z",
"structure_string": "Cs12 Sn12 S30\n1.0\n7.463660 4.309146 10.098379\n-7.463660 4.309146 10.098379\n0.000000 -8.618293 10.098379\nCs S Sn\n12 30 12\ndirect\n0.736543 0.682420 0.029512 Cs\n0.236543 0.529512 0.182420 Cs\n0.529512 0.182420 0.236543 Cs\n0.317580 0.970488 0.263457 Cs\n0.970488 0.263457 0.317580 Cs\n0.817580 0.763457 0.470488 Cs\n0.182420 0.236543 0.529512 Cs\n0.029512 0.736543 0.682420 Cs\n0.682420 0.029512 0.736543 Cs\n0.470488 0.817580 0.763457 Cs\n0.763457 0.470488 0.817580 Cs\n0.263457 0.317580 0.970488 Cs\n0.241852 0.824886 0.039720 S\n0.836662 0.373770 0.086863 S\n0.107635 0.107635 0.107635 S\n0.663338 0.413137 0.126230 S\n0.626230 0.913137 0.163338 S\n0.960280 0.758148 0.175114 S\n0.824886 0.039720 0.241852 S\n0.250000 0.250000 0.250000 S\n0.460280 0.675114 0.258148 S\n0.741852 0.539720 0.324886 S\n0.586863 0.873770 0.336662 S\n0.086863 0.836662 0.373770 S\n0.392365 0.392365 0.392365 S\n0.126230 0.663338 0.413137 S\n0.675114 0.258148 0.460280 S\n0.324886 0.741852 0.539720 S\n0.873770 0.336662 0.586863 S\n0.607635 0.607635 0.607635 S\n0.913137 0.163338 0.626230 S\n0.413137 0.126230 0.663338 S\n0.258148 0.460280 0.675114 S\n0.539720 0.324886 0.741852 S\n0.750000 0.750000 0.750000 S\n0.175114 0.960280 0.758148 S\n0.039720 0.241852 0.824886 S\n0.373770 0.086863 0.836662 S\n0.336662 0.586863 0.873770 S\n0.892365 0.892365 0.892365 S\n0.163338 0.626230 0.913137 S\n0.758148 0.175114 0.960280 S\n0.909934 0.178157 0.048616 Sn\n0.821843 0.951384 0.090066 Sn\n0.048616 0.909934 0.178157 Sn\n0.590066 0.451384 0.321843 Sn\n0.548616 0.678157 0.409934 Sn\n0.321843 0.590066 0.451384 Sn\n0.678157 0.409934 0.548616 Sn\n0.451384 0.321843 0.590066 Sn\n0.409934 0.548616 0.678157 Sn\n0.951384 0.090066 0.821843 Sn\n0.178157 0.048616 0.909934 Sn\n0.090066 0.821843 0.951384 Sn\n",
"nsites": 54,
"nelements": 3,
"elements": [
"Cs",
"S",
"Sn"
],
"chemical_system": "Cs-S-Sn",
"density": 3.392593761690532,
"density_atomic": 0.027710716396330885,
"volume": 1948.704581565781,
"volume_molar": 21.732172758974137,
"formula_full": "Cs12 Sn12 S30",
"formula_reduced": "Cs2Sn2S5",
"formula_anonymous": "A2B2C5",
"formation_energy": -0.713949003381761,
"spacegroup": 167
},
{
"id": "oqmd-66381",
"created_at": "2022-09-04T15:33:39.859538Z",
"updated_at": "2022-09-04T15:33:39.859561Z",
"structure_string": "Cd32 P16 Br24\n1.0\n12.482375 0.000000 0.000000\n0.000000 12.482375 0.000000\n0.000000 0.000000 12.482375\nBr Cd P\n24 32 16\ndirect\n0.763239 0.188643 0.063999 Br\n0.736761 0.688643 0.063999 Br\n0.436001 0.263239 0.188643 Br\n0.063999 0.763239 0.188643 Br\n0.688643 0.436001 0.236761 Br\n0.811357 0.936001 0.236761 Br\n0.188643 0.436001 0.263239 Br\n0.311357 0.936001 0.263239 Br\n0.936001 0.263239 0.311357 Br\n0.563999 0.763239 0.311357 Br\n0.263239 0.188643 0.436001 Br\n0.236761 0.688643 0.436001 Br\n0.763239 0.311357 0.563999 Br\n0.736761 0.811357 0.563999 Br\n0.436001 0.236761 0.688643 Br\n0.063999 0.736761 0.688643 Br\n0.688643 0.063999 0.736761 Br\n0.811357 0.563999 0.736761 Br\n0.188643 0.063999 0.763239 Br\n0.311357 0.563999 0.763239 Br\n0.936001 0.236761 0.811357 Br\n0.563999 0.736761 0.811357 Br\n0.263239 0.311357 0.936001 Br\n0.236761 0.811357 0.936001 Br\n0.753878 0.468963 0.005163 Cd\n0.746122 0.968963 0.005163 Cd\n0.994836 0.253878 0.031037 Cd\n0.505163 0.753878 0.031037 Cd\n0.220273 0.220273 0.220273 Cd\n0.279727 0.720272 0.220273 Cd\n0.968963 0.494837 0.246122 Cd\n0.531037 0.994836 0.246122 Cd\n0.468963 0.494837 0.253878 Cd\n0.031037 0.994836 0.253878 Cd\n0.720272 0.220273 0.279727 Cd\n0.779727 0.720272 0.279727 Cd\n0.494837 0.253878 0.468963 Cd\n0.005163 0.753878 0.468963 Cd\n0.253878 0.468963 0.494837 Cd\n0.246122 0.968963 0.494837 Cd\n0.753878 0.031037 0.505163 Cd\n0.746122 0.531037 0.505163 Cd\n0.994836 0.246122 0.531037 Cd\n0.505163 0.746122 0.531037 Cd\n0.220273 0.279727 0.720272 Cd\n0.279727 0.779727 0.720272 Cd\n0.968963 0.005163 0.746122 Cd\n0.531037 0.505163 0.746122 Cd\n0.468963 0.005163 0.753878 Cd\n0.031037 0.505163 0.753878 Cd\n0.720272 0.279727 0.779727 Cd\n0.779727 0.779727 0.779727 Cd\n0.494837 0.246122 0.968963 Cd\n0.005163 0.746122 0.968963 Cd\n0.253878 0.031037 0.994836 Cd\n0.246122 0.531037 0.994836 Cd\n0.949516 0.449515 0.050485 P\n0.550484 0.949516 0.050485 P\n0.104730 0.104730 0.104730 P\n0.395270 0.604730 0.104730 P\n0.604730 0.104730 0.395270 P\n0.895270 0.604730 0.395270 P\n0.449515 0.449515 0.449515 P\n0.050485 0.949516 0.449515 P\n0.949516 0.050485 0.550484 P\n0.550484 0.550484 0.550484 P\n0.104730 0.395270 0.604730 P\n0.395270 0.895270 0.604730 P\n0.604730 0.395270 0.895270 P\n0.895270 0.895270 0.895270 P\n0.449515 0.050485 0.949516 P\n0.050485 0.550484 0.949516 P\n",
"nsites": 72,
"nelements": 3,
"elements": [
"Br",
"Cd",
"P"
],
"chemical_system": "Br-Cd-P",
"density": 5.1317185966828065,
"density_atomic": 0.03702037549147971,
"volume": 1944.8749247983963,
"volume_molar": 16.267097996847717,
"formula_full": "Cd32 P16 Br24",
"formula_reduced": "Cd4P2Br3",
"formula_anonymous": "A2B3C4",
"formation_energy": -0.667137682379709,
"spacegroup": 205
},
{
"id": "oqmd-89636",
"created_at": "2022-09-04T15:51:33.950297Z",
"updated_at": "2022-09-04T15:51:33.950324Z",
"structure_string": "Sr32 Ga28\n1.0\n12.480253 0.000000 0.000000\n0.000000 12.480253 0.000000\n0.000000 0.000000 12.480253\nGa Sr\n28 32\ndirect\n0.433544 0.566456 0.066456 Ga\n0.253125 0.693214 0.073725 Ga\n0.252558 0.185391 0.078099 Ga\n0.078099 0.252558 0.185391 Ga\n0.426275 0.746875 0.193214 Ga\n0.306786 0.573725 0.246875 Ga\n0.814609 0.578099 0.247442 Ga\n0.185391 0.078099 0.252558 Ga\n0.693214 0.073725 0.253125 Ga\n0.573725 0.246875 0.306786 Ga\n0.921901 0.752558 0.314609 Ga\n0.747442 0.685391 0.421901 Ga\n0.746875 0.193214 0.426275 Ga\n0.566456 0.066456 0.433544 Ga\n0.066456 0.433544 0.566456 Ga\n0.246875 0.306786 0.573725 Ga\n0.247442 0.814609 0.578099 Ga\n0.421901 0.747442 0.685391 Ga\n0.073725 0.253125 0.693214 Ga\n0.193214 0.426275 0.746875 Ga\n0.685391 0.421901 0.747442 Ga\n0.314609 0.921901 0.752558 Ga\n0.806786 0.926275 0.753125 Ga\n0.926275 0.753125 0.806786 Ga\n0.578099 0.247442 0.814609 Ga\n0.752558 0.314609 0.921901 Ga\n0.753125 0.806786 0.926275 Ga\n0.933544 0.933544 0.933544 Ga\n0.197840 0.941646 0.003899 Sr\n0.205204 0.436982 0.022390 Sr\n0.503899 0.302160 0.058354 Sr\n0.977610 0.705204 0.063018 Sr\n0.813908 0.313908 0.186092 Sr\n0.688755 0.811245 0.188755 Sr\n0.941646 0.003899 0.197840 Sr\n0.436982 0.022390 0.205204 Sr\n0.563018 0.522390 0.294796 Sr\n0.058354 0.503899 0.302160 Sr\n0.311245 0.311245 0.311245 Sr\n0.186092 0.813908 0.313908 Sr\n0.022390 0.205204 0.436982 Sr\n0.496101 0.802160 0.441646 Sr\n0.794796 0.936982 0.477610 Sr\n0.802160 0.441646 0.496101 Sr\n0.302160 0.058354 0.503899 Sr\n0.294796 0.563018 0.522390 Sr\n0.996101 0.697840 0.558354 Sr\n0.522390 0.294796 0.563018 Sr\n0.686092 0.686092 0.686092 Sr\n0.811245 0.188755 0.688755 Sr\n0.558354 0.996101 0.697840 Sr\n0.063018 0.977610 0.705204 Sr\n0.936982 0.477610 0.794796 Sr\n0.441646 0.496101 0.802160 Sr\n0.188755 0.688755 0.811245 Sr\n0.313908 0.186092 0.813908 Sr\n0.477610 0.794796 0.936982 Sr\n0.003899 0.197840 0.941646 Sr\n0.705204 0.063018 0.977610 Sr\n0.697840 0.558354 0.996101 Sr\n",
"nsites": 60,
"nelements": 2,
"elements": [
"Ga",
"Sr"
],
"chemical_system": "Ga-Sr",
"density": 4.062828080240841,
"density_atomic": 0.030866051892287225,
"volume": 1943.883208950113,
"volume_molar": 19.510563842163453,
"formula_full": "Sr32 Ga28",
"formula_reduced": "Sr8Ga7",
"formula_anonymous": "A7B8",
"formation_energy": -0.4003653056666669,
"spacegroup": 198
},
{
"id": "oqmd-64633",
"created_at": "2022-09-04T15:30:58.657251Z",
"updated_at": "2022-09-04T15:30:58.657278Z",
"structure_string": "Ba32 P24\n1.0\n13.453954 0.000000 0.000000\n0.000000 12.681307 0.000000\n0.000000 0.000000 11.362494\nBa P\n32 24\ndirect\n0.705572 0.106697 0.000000 Ba\n0.419379 0.225328 0.000000 Ba\n0.919379 0.274672 0.000000 Ba\n0.205572 0.393303 0.000000 Ba\n0.794428 0.606697 0.000000 Ba\n0.080621 0.725328 0.000000 Ba\n0.580621 0.774672 0.000000 Ba\n0.294428 0.893303 0.000000 Ba\n0.000000 0.000000 0.180522 Ba\n0.500000 0.500000 0.180522 Ba\n0.263442 0.099048 0.283785 Ba\n0.763442 0.400952 0.283785 Ba\n0.236558 0.599048 0.283785 Ba\n0.736558 0.900952 0.283785 Ba\n0.567954 0.169203 0.319134 Ba\n0.067955 0.330797 0.319134 Ba\n0.932046 0.669203 0.319134 Ba\n0.432045 0.830797 0.319134 Ba\n0.874474 0.120766 0.500000 Ba\n0.374474 0.379234 0.500000 Ba\n0.625525 0.620766 0.500000 Ba\n0.125525 0.879234 0.500000 Ba\n0.567954 0.169203 0.680866 Ba\n0.067955 0.330797 0.680866 Ba\n0.932046 0.669203 0.680866 Ba\n0.432045 0.830797 0.680866 Ba\n0.263442 0.099048 0.716215 Ba\n0.763442 0.400952 0.716215 Ba\n0.236558 0.599048 0.716215 Ba\n0.736558 0.900952 0.716215 Ba\n0.000000 0.000000 0.819478 Ba\n0.500000 0.500000 0.819478 Ba\n0.136568 0.139459 0.000000 P\n0.636568 0.360542 0.000000 P\n0.363431 0.639459 0.000000 P\n0.863432 0.860541 0.000000 P\n0.500000 0.000000 0.101070 P\n0.000000 0.500000 0.101070 P\n0.820956 0.162380 0.236071 P\n0.320956 0.337620 0.236071 P\n0.679043 0.662380 0.236071 P\n0.179044 0.837620 0.236071 P\n0.422046 0.034157 0.500000 P\n0.113090 0.138510 0.500000 P\n0.613090 0.361490 0.500000 P\n0.922046 0.465843 0.500000 P\n0.077953 0.534157 0.500000 P\n0.386909 0.638510 0.500000 P\n0.886909 0.861490 0.500000 P\n0.577953 0.965843 0.500000 P\n0.820956 0.162380 0.763929 P\n0.320956 0.337620 0.763929 P\n0.679043 0.662380 0.763929 P\n0.179044 0.837620 0.763929 P\n0.500000 0.000000 0.898929 P\n0.000000 0.500000 0.898929 P\n",
"nsites": 56,
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"elements": [
"Ba",
"P"
],
"chemical_system": "Ba-P",
"density": 4.400900689266932,
"density_atomic": 0.02888686456053907,
"volume": 1938.5973816105627,
"volume_molar": 20.847332694689722,
"formula_full": "Ba32 P24",
"formula_reduced": "Ba4P3",
"formula_anonymous": "A3B4",
"formation_energy": -1.1108189549114,
"spacegroup": 55
},
{
"id": "oqmd-32950",
"created_at": "2022-09-04T15:33:18.942079Z",
"updated_at": "2022-09-04T15:33:18.942107Z",
"structure_string": "Cs12 Bi8 Cl36\n1.0\n7.719606 0.000000 0.000000\n0.000000 13.353750 0.000000\n0.000000 0.000000 18.799024\nBi Cl Cs\n8 36 12\ndirect\n0.250000 0.766217 0.000291 Bi\n0.749999 0.576965 0.183920 Bi\n0.250000 0.076965 0.316080 Bi\n0.749999 0.266217 0.499709 Bi\n0.250000 0.733783 0.500291 Bi\n0.749999 0.923035 0.683920 Bi\n0.250000 0.423035 0.816080 Bi\n0.749999 0.233783 0.999709 Bi\n0.507316 0.161946 0.078612 Cl\n0.992684 0.161946 0.078612 Cl\n0.250000 0.923240 0.080912 Cl\n0.505872 0.669686 0.090664 Cl\n0.994127 0.669686 0.090664 Cl\n0.749999 0.407385 0.095528 Cl\n0.250000 0.236859 0.237454 Cl\n0.506006 0.990655 0.248713 Cl\n0.993995 0.990655 0.248713 Cl\n0.006005 0.490655 0.251287 Cl\n0.493994 0.490655 0.251287 Cl\n0.749999 0.736858 0.262546 Cl\n0.250000 0.907386 0.404472 Cl\n0.005872 0.169686 0.409336 Cl\n0.494128 0.169686 0.409336 Cl\n0.749999 0.423240 0.419088 Cl\n0.007316 0.661947 0.421388 Cl\n0.492684 0.661947 0.421388 Cl\n0.507316 0.338053 0.578612 Cl\n0.992684 0.338053 0.578612 Cl\n0.250000 0.576760 0.580912 Cl\n0.505872 0.830314 0.590664 Cl\n0.994127 0.830314 0.590664 Cl\n0.749999 0.092614 0.595528 Cl\n0.250000 0.263142 0.737454 Cl\n0.506006 0.509345 0.748713 Cl\n0.993995 0.509345 0.748713 Cl\n0.006005 0.009345 0.751287 Cl\n0.493994 0.009345 0.751287 Cl\n0.749999 0.763141 0.762545 Cl\n0.250000 0.592615 0.904472 Cl\n0.005872 0.330314 0.909336 Cl\n0.494128 0.330314 0.909336 Cl\n0.749999 0.076760 0.919088 Cl\n0.007316 0.838054 0.921388 Cl\n0.492684 0.838054 0.921388 Cl\n0.749999 0.921227 0.087635 Cs\n0.250000 0.411934 0.088063 Cs\n0.749999 0.248263 0.249277 Cs\n0.250000 0.748263 0.250723 Cs\n0.749999 0.911934 0.411937 Cs\n0.250000 0.421227 0.412365 Cs\n0.749999 0.578773 0.587635 Cs\n0.250000 0.088066 0.588062 Cs\n0.749999 0.251737 0.749277 Cs\n0.250000 0.751737 0.750723 Cs\n0.749999 0.588066 0.911937 Cs\n0.250000 0.078773 0.912365 Cs\n",
"nsites": 56,
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"elements": [
"Bi",
"Cl",
"Cs"
],
"chemical_system": "Bi-Cl-Cs",
"density": 3.892778963084609,
"density_atomic": 0.028897105817483205,
"volume": 1937.9103344709044,
"volume_molar": 20.839944311504407,
"formula_full": "Cs12 Bi8 Cl36",
"formula_reduced": "Cs3Bi2Cl9",
"formula_anonymous": "A2B3C9",
"formation_energy": -1.72226272771944,
"spacegroup": 62
},
{
"id": "oqmd-1340137",
"created_at": "2022-09-04T15:46:25.242252Z",
"updated_at": "2022-09-04T15:46:25.242281Z",
"structure_string": "Cs24 Ag16\n1.0\n-7.152839 7.152839 9.461982\n7.152839 -7.152839 9.461982\n7.152839 7.152839 -9.461982\nAg Cs\n16 24\ndirect\n0.000000 0.000000 0.000000 Ag\n0.250000 0.250000 0.000000 Ag\n0.500000 0.500000 0.000000 Ag\n0.750000 0.750000 0.000000 Ag\n0.520484 0.020484 0.124065 Ag\n0.103581 0.603581 0.124065 Ag\n0.885565 0.385565 0.271129 Ag\n0.979516 0.103581 0.500000 Ag\n0.385565 0.114435 0.500000 Ag\n0.603581 0.479516 0.500000 Ag\n0.396419 0.520484 0.500000 Ag\n0.614435 0.885565 0.500000 Ag\n0.020484 0.896419 0.500000 Ag\n0.114435 0.614435 0.728871 Ag\n0.896419 0.396419 0.875935 Ag\n0.479516 0.979516 0.875935 Ag\n0.800685 0.065430 0.142347 Cs\n0.565430 0.300685 0.142347 Cs\n0.076917 0.341662 0.142347 Cs\n0.841662 0.576917 0.142347 Cs\n0.325750 0.825750 0.151499 Cs\n0.341662 0.199315 0.264746 Cs\n0.423083 0.565430 0.264746 Cs\n0.699315 0.841662 0.264746 Cs\n0.065430 0.923083 0.264746 Cs\n0.648877 0.148877 0.500000 Cs\n0.174250 0.325750 0.500000 Cs\n0.851123 0.351123 0.500000 Cs\n0.148877 0.648877 0.500000 Cs\n0.825750 0.674250 0.500000 Cs\n0.351123 0.851123 0.500000 Cs\n0.934570 0.076917 0.735254 Cs\n0.300685 0.158338 0.735254 Cs\n0.576917 0.434570 0.735254 Cs\n0.658338 0.800685 0.735254 Cs\n0.674250 0.174250 0.848501 Cs\n0.158338 0.423083 0.857653 Cs\n0.923083 0.658338 0.857653 Cs\n0.434570 0.699315 0.857653 Cs\n0.199315 0.934570 0.857653 Cs\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Ag",
"Cs"
],
"chemical_system": "Ag-Cs",
"density": 4.215300812896552,
"density_atomic": 0.020656701930532182,
"volume": 1936.4175430578753,
"volume_molar": 29.153447536069717,
"formula_full": "Cs24 Ag16",
"formula_reduced": "Cs3Ag2",
"formula_anonymous": "A2B3",
"formation_energy": 0.0507329145,
"spacegroup": 140
},
{
"id": "oqmd-1340272",
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"created_at": "2022-09-04T15:33:41.284596Z",
"updated_at": "2022-09-04T15:33:41.284626Z",
"structure_string": "K12 Cu12 P12 Se36\n1.0\n8.830150 0.000000 0.003624\n0.000000 10.796386 0.000000\n-1.036826 0.000000 20.107565\nCu K P Se\n12 12 12 36\ndirect\n0.135098 0.792903 0.107755 Cu\n0.823279 0.993034 0.136780 Cu\n0.470323 0.858032 0.225629 Cu\n0.529678 0.358032 0.274371 Cu\n0.176720 0.493034 0.363220 Cu\n0.864903 0.292904 0.392245 Cu\n0.135097 0.707097 0.607755 Cu\n0.823279 0.506966 0.636780 Cu\n0.470322 0.641968 0.725629 Cu\n0.529678 0.141969 0.774371 Cu\n0.176721 0.006966 0.863220 Cu\n0.864903 0.207097 0.892245 Cu\n0.522754 0.203154 0.008195 K\n0.853014 0.492091 0.102199 K\n0.194588 0.174296 0.206972 K\n0.805412 0.674296 0.293029 K\n0.146985 0.992091 0.397801 K\n0.477246 0.703154 0.491804 K\n0.522754 0.296846 0.508196 K\n0.853014 0.007909 0.602199 K\n0.194589 0.325704 0.706971 K\n0.805411 0.825704 0.793028 K\n0.146985 0.507909 0.897801 K\n0.477245 0.796846 0.991805 K\n0.069485 0.081085 0.021772 P\n0.395174 0.556077 0.143256 P\n0.267442 0.592820 0.237369 P\n0.732559 0.092819 0.262631 P\n0.604827 0.056076 0.356743 P\n0.930514 0.581085 0.478228 P\n0.069485 0.418915 0.521772 P\n0.395174 0.943923 0.643256 P\n0.267442 0.907180 0.737369 P\n0.732559 0.407181 0.762631 P\n0.604827 0.443924 0.856744 P\n0.930514 0.918915 0.978228 P\n0.228653 0.599006 0.060028 Se\n0.867366 0.813744 0.068824 Se\n0.263402 0.991296 0.076863 Se\n0.916874 0.181825 0.086752 Se\n0.472004 0.361007 0.151175 Se\n0.579011 0.697432 0.151206 Se\n0.563019 0.050208 0.178448 Se\n0.202839 0.792580 0.227235 Se\n0.073975 0.463314 0.242477 Se\n0.926026 0.963315 0.257522 Se\n0.797161 0.292579 0.272766 Se\n0.436982 0.550208 0.321552 Se\n0.420988 0.197433 0.348794 Se\n0.527997 0.861008 0.348825 Se\n0.083126 0.681824 0.413248 Se\n0.736597 0.491295 0.423137 Se\n0.132634 0.313744 0.431176 Se\n0.771346 0.099006 0.439972 Se\n0.228653 0.900994 0.560028 Se\n0.867366 0.686256 0.568824 Se\n0.263403 0.508704 0.576863 Se\n0.916873 0.318176 0.586752 Se\n0.472004 0.138993 0.651175 Se\n0.579011 0.802568 0.651206 Se\n0.563019 0.449792 0.678448 Se\n0.202840 0.707420 0.727234 Se\n0.073975 0.036685 0.742478 Se\n0.926025 0.536685 0.757523 Se\n0.797160 0.207420 0.772765 Se\n0.436981 0.949792 0.821552 Se\n0.420989 0.302567 0.848794 Se\n0.527996 0.638993 0.848825 Se\n0.083126 0.818176 0.913248 Se\n0.736597 0.008705 0.923137 Se\n0.132634 0.186256 0.931176 Se\n0.771347 0.400994 0.939972 Se\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Cu",
"K",
"P",
"Se"
],
"chemical_system": "Cu-K-P-Se",
"density": 3.8512448246853155,
"density_atomic": 0.03755928706071031,
"volume": 1916.9692940023117,
"volume_molar": 16.03369294594409,
"formula_full": "K12 Cu12 P12 Se36",
"formula_reduced": "KCuPSe3",
"formula_anonymous": "ABCD3",
"formation_energy": -0.540755160937767,
"spacegroup": 14
}
]
}