HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 1013513,
"next": "https://simmate.org/third-parties/OqmdStructure/?format=api&ordering=-volume&page=33",
"previous": "https://simmate.org/third-parties/OqmdStructure/?format=api&ordering=-volume&page=31",
"results": [
{
"id": "oqmd-25120",
"created_at": "2022-09-04T15:20:45.183683Z",
"updated_at": "2022-09-04T15:20:45.183711Z",
"structure_string": "Ge8 Br32\n1.0\n11.845357 0.000000 0.000000\n0.000000 11.845357 0.000000\n0.000000 0.000000 11.845357\nBr Ge\n32 8\ndirect\n0.244431 0.025829 0.012699 Br\n0.255568 0.525829 0.012699 Br\n0.012699 0.244431 0.025829 Br\n0.487301 0.744432 0.025829 Br\n0.244030 0.244030 0.244030 Br\n0.255969 0.744031 0.244030 Br\n0.025829 0.012699 0.244431 Br\n0.474172 0.512699 0.244431 Br\n0.525829 0.012699 0.255568 Br\n0.974172 0.512699 0.255568 Br\n0.744031 0.244030 0.255969 Br\n0.755970 0.744031 0.255969 Br\n0.512699 0.244431 0.474172 Br\n0.987302 0.744432 0.474172 Br\n0.744432 0.025829 0.487301 Br\n0.755569 0.525829 0.487301 Br\n0.244431 0.474172 0.512699 Br\n0.255568 0.974172 0.512699 Br\n0.012699 0.255568 0.525829 Br\n0.487301 0.755569 0.525829 Br\n0.244030 0.255969 0.744031 Br\n0.255969 0.755970 0.744031 Br\n0.025829 0.487301 0.744432 Br\n0.474172 0.987302 0.744432 Br\n0.525829 0.487301 0.755569 Br\n0.974172 0.987302 0.755569 Br\n0.744031 0.255969 0.755970 Br\n0.755970 0.755970 0.755970 Br\n0.512699 0.255568 0.974172 Br\n0.987302 0.755569 0.974172 Br\n0.744432 0.474172 0.987302 Br\n0.755569 0.974172 0.987302 Br\n0.131657 0.131657 0.131657 Ge\n0.368343 0.631657 0.131657 Ge\n0.631657 0.131657 0.368343 Ge\n0.868343 0.631657 0.368343 Ge\n0.131657 0.368343 0.631657 Ge\n0.368343 0.868343 0.631657 Ge\n0.631657 0.368343 0.868343 Ge\n0.868343 0.868343 0.868343 Ge\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Br",
"Ge"
],
"chemical_system": "Br-Ge",
"density": 3.13519254086678,
"density_atomic": 0.02406664371905914,
"volume": 1662.0514462647207,
"volume_molar": 25.022769399419314,
"formula_full": "Ge8 Br32",
"formula_reduced": "GeBr4",
"formula_anonymous": "AB4",
"formation_energy": -0.884583201932669,
"spacegroup": 205
},
{
"id": "oqmd-1343379",
"created_at": "2022-09-04T15:45:57.138821Z",
"updated_at": "2022-09-04T15:45:57.138849Z",
"structure_string": "Ge8 F32\n1.0\n11.845357 0.000000 0.000000\n0.000000 11.845357 0.000000\n0.000000 0.000000 11.845357\nF Ge\n32 8\ndirect\n0.755569 0.474171 0.012699 F\n0.744431 0.974171 0.012699 F\n0.987301 0.255569 0.025829 F\n0.512699 0.755569 0.025829 F\n0.755970 0.255970 0.244030 F\n0.744030 0.755970 0.244030 F\n0.974171 0.487301 0.244431 F\n0.525829 0.987301 0.244431 F\n0.474171 0.487301 0.255569 F\n0.025829 0.987301 0.255569 F\n0.255970 0.255970 0.255970 F\n0.244030 0.755970 0.255970 F\n0.487301 0.255569 0.474171 F\n0.012699 0.755569 0.474171 F\n0.255569 0.474171 0.487301 F\n0.244431 0.974171 0.487301 F\n0.755569 0.025829 0.512699 F\n0.744431 0.525829 0.512699 F\n0.987301 0.244431 0.525829 F\n0.512699 0.744431 0.525829 F\n0.755970 0.244030 0.744030 F\n0.744030 0.744030 0.744030 F\n0.974171 0.012699 0.744431 F\n0.525829 0.512699 0.744431 F\n0.474171 0.012699 0.755569 F\n0.025829 0.512699 0.755569 F\n0.255970 0.244030 0.755970 F\n0.244030 0.744030 0.755970 F\n0.487301 0.244431 0.974171 F\n0.012699 0.744431 0.974171 F\n0.255569 0.025829 0.987301 F\n0.244431 0.525829 0.987301 F\n0.868343 0.368343 0.131657 Ge\n0.631657 0.868343 0.131657 Ge\n0.368343 0.368343 0.368343 Ge\n0.131657 0.868343 0.368343 Ge\n0.868343 0.131657 0.631657 Ge\n0.631657 0.631657 0.631657 Ge\n0.368343 0.131657 0.868343 Ge\n0.131657 0.631657 0.868343 Ge\n",
"nsites": 40,
"nelements": 2,
"elements": [
"F",
"Ge"
],
"chemical_system": "F-Ge",
"density": 1.1879869120488689,
"density_atomic": 0.02406664371905914,
"volume": 1662.0514462647207,
"volume_molar": 25.022769399419314,
"formula_full": "Ge8 F32",
"formula_reduced": "GeF4",
"formula_anonymous": "AB4",
"formation_energy": -2.54584329055489,
"spacegroup": 205
},
{
"id": "oqmd-1054807",
"created_at": "2022-09-04T15:33:43.927208Z",
"updated_at": "2022-09-04T15:33:43.927233Z",
"structure_string": "Cu48 Ge6 Se36\n1.0\n12.745210 -0.000063 0.000000\n-6.372659 11.037644 0.000000\n0.000000 0.000000 11.814295\nCu Ge Se\n48 6 36\ndirect\n0.838493 0.195259 0.054702 Cu\n0.195260 0.838493 0.054702 Cu\n0.356766 0.161508 0.054702 Cu\n0.161509 0.356766 0.054702 Cu\n0.804742 0.643232 0.054703 Cu\n0.643232 0.804742 0.054703 Cu\n0.538070 0.000000 0.270562 Cu\n0.000000 0.538070 0.270562 Cu\n0.461931 0.461931 0.270563 Cu\n0.809502 0.141974 0.336099 Cu\n0.858024 0.667527 0.336099 Cu\n0.141974 0.809502 0.336099 Cu\n0.667527 0.858024 0.336099 Cu\n0.332473 0.190502 0.336103 Cu\n0.190502 0.332472 0.336103 Cu\n0.870016 0.357890 0.429867 Cu\n0.357891 0.870016 0.429867 Cu\n0.487875 0.129985 0.429869 Cu\n0.129985 0.487875 0.429869 Cu\n0.642113 0.512127 0.429869 Cu\n0.512126 0.642113 0.429869 Cu\n0.813055 0.813055 0.459306 Cu\n0.186943 0.000000 0.459308 Cu\n0.000000 0.186944 0.459308 Cu\n0.804740 0.161506 0.554702 Cu\n0.161507 0.804741 0.554702 Cu\n0.356768 0.195258 0.554703 Cu\n0.195258 0.356767 0.554703 Cu\n0.838491 0.643234 0.554703 Cu\n0.643234 0.838492 0.554703 Cu\n0.461930 0.000000 0.770561 Cu\n0.000000 0.461930 0.770561 Cu\n0.538069 0.538069 0.770563 Cu\n0.332473 0.141976 0.836099 Cu\n0.858026 0.190498 0.836099 Cu\n0.141976 0.332473 0.836099 Cu\n0.190498 0.858026 0.836099 Cu\n0.809498 0.667528 0.836103 Cu\n0.667528 0.809498 0.836103 Cu\n0.642109 0.129984 0.929868 Cu\n0.129984 0.642110 0.929868 Cu\n0.870015 0.512125 0.929868 Cu\n0.512125 0.870015 0.929868 Cu\n0.487874 0.357887 0.929869 Cu\n0.357887 0.487873 0.929869 Cu\n0.186944 0.186945 0.959306 Cu\n0.813057 0.000000 0.959308 Cu\n0.000000 0.813057 0.959308 Cu\n0.666665 0.333334 0.173028 Ge\n0.333334 0.666665 0.173028 Ge\n0.000000 0.000000 0.201190 Ge\n0.666666 0.333335 0.673027 Ge\n0.333335 0.666666 0.673027 Ge\n0.000000 0.000000 0.701190 Ge\n0.000000 0.000000 0.000263 Se\n0.651356 0.000000 0.078250 Se\n0.000000 0.651356 0.078250 Se\n0.348644 0.348643 0.078251 Se\n0.843135 0.324369 0.223236 Se\n0.675629 0.518764 0.223236 Se\n0.518764 0.675629 0.223236 Se\n0.324369 0.843136 0.223236 Se\n0.481227 0.156858 0.223237 Se\n0.156858 0.481228 0.223237 Se\n0.817743 0.817743 0.247169 Se\n0.182257 0.000000 0.247172 Se\n0.000000 0.182257 0.247172 Se\n0.640333 0.000000 0.444019 Se\n0.000000 0.640333 0.444019 Se\n0.359668 0.359668 0.444024 Se\n0.666667 0.333334 0.471657 Se\n0.333334 0.666668 0.471657 Se\n0.000000 0.000000 0.500263 Se\n0.348644 0.000000 0.578250 Se\n0.000000 0.348644 0.578250 Se\n0.651356 0.651357 0.578251 Se\n0.481236 0.324371 0.723235 Se\n0.324371 0.481237 0.723235 Se\n0.675631 0.156864 0.723236 Se\n0.156865 0.675631 0.723236 Se\n0.843142 0.518772 0.723237 Se\n0.518773 0.843142 0.723237 Se\n0.182257 0.182257 0.747169 Se\n0.817743 0.000000 0.747172 Se\n0.000000 0.817742 0.747172 Se\n0.359666 0.000000 0.944019 Se\n0.000000 0.359667 0.944019 Se\n0.640332 0.640332 0.944024 Se\n0.666667 0.333333 0.971657 Se\n0.333333 0.666666 0.971657 Se\n",
"nsites": 90,
"nelements": 3,
"elements": [
"Cu",
"Ge",
"Se"
],
"chemical_system": "Cu-Ge-Se",
"density": 6.323060594640187,
"density_atomic": 0.05415175794310916,
"volume": 1661.995905923356,
"volume_molar": 11.12085920890463,
"formula_full": "Cu48 Ge6 Se36",
"formula_reduced": "Cu8GeSe6",
"formula_anonymous": "AB6C8",
"formation_energy": -0.121886783555556,
"spacegroup": 185
},
{
"id": "oqmd-119159",
"created_at": "2022-09-04T15:30:56.888468Z",
"updated_at": "2022-09-04T15:30:56.888489Z",
"structure_string": "Cs12 Zn4 I16 N4 O12\n1.0\n10.074600 0.000000 0.000000\n0.000000 11.594458 0.000000\n0.000000 0.000000 14.217598\nCs I N O Zn\n12 16 4 12 4\ndirect\n0.424692 0.750000 0.052709 Cs\n0.901042 0.511407 0.180498 Cs\n0.901042 0.988593 0.180498 Cs\n0.401042 0.511407 0.319501 Cs\n0.401042 0.988593 0.319501 Cs\n0.924692 0.750000 0.447291 Cs\n0.075308 0.250000 0.552709 Cs\n0.598958 0.011407 0.680498 Cs\n0.598958 0.488593 0.680498 Cs\n0.098958 0.011407 0.819501 Cs\n0.098958 0.488593 0.819501 Cs\n0.575308 0.250000 0.947292 Cs\n0.043808 0.750000 0.002757 I\n0.302845 0.059808 0.055677 I\n0.302845 0.440191 0.055677 I\n0.624561 0.250000 0.219774 I\n0.124561 0.250000 0.280225 I\n0.802845 0.059808 0.444323 I\n0.802845 0.440191 0.444323 I\n0.543808 0.750000 0.497243 I\n0.456192 0.250000 0.502757 I\n0.197155 0.559808 0.555678 I\n0.197155 0.940191 0.555678 I\n0.875439 0.750000 0.719774 I\n0.375439 0.750000 0.780225 I\n0.697155 0.559808 0.944323 I\n0.697155 0.940191 0.944323 I\n0.956192 0.250000 0.997243 I\n0.676873 0.750000 0.228138 N\n0.176873 0.750000 0.271862 N\n0.823127 0.250000 0.728138 N\n0.323127 0.250000 0.771862 N\n0.617967 0.654813 0.213654 O\n0.617967 0.845187 0.213654 O\n0.297407 0.750000 0.244323 O\n0.797407 0.750000 0.255678 O\n0.117967 0.654813 0.286346 O\n0.117967 0.845187 0.286346 O\n0.882033 0.154814 0.713654 O\n0.882033 0.345186 0.713654 O\n0.202593 0.250000 0.744323 O\n0.702593 0.250000 0.755678 O\n0.382033 0.154814 0.786346 O\n0.382033 0.345186 0.786346 O\n0.175653 0.250000 0.099161 Zn\n0.675653 0.250000 0.400839 Zn\n0.324347 0.750000 0.599161 Zn\n0.824347 0.750000 0.900839 Zn\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Cs",
"I",
"N",
"O",
"Zn"
],
"chemical_system": "Cs-I-N-O-Zn",
"density": 4.134465134657449,
"density_atomic": 0.028902588733528214,
"volume": 1660.7508912970827,
"volume_molar": 20.835990905596855,
"formula_full": "Cs12 Zn4 I16 N4 O12",
"formula_reduced": "Cs3ZnI4NO3",
"formula_anonymous": "ABC3D3E4",
"formation_energy": -1.30582671772442,
"spacegroup": 62
},
{
"id": "oqmd-1361344",
"created_at": "2022-09-04T15:46:50.525268Z",
"updated_at": "2022-09-04T15:46:50.525291Z",
"structure_string": "K28 Rb8 Na12 F48\n1.0\n-7.339801 7.339801 7.706597\n7.339801 -7.339801 7.706597\n7.339801 7.339801 -7.706597\nF K Na Rb\n48 28 12 8\ndirect\n0.967460 0.176876 0.000880 F\n0.533420 0.324003 0.000880 F\n0.750845 0.138228 0.052087 F\n0.801242 0.413860 0.052087 F\n0.448758 0.000845 0.112618 F\n0.163860 0.611772 0.112618 F\n0.935680 0.758056 0.139587 F\n0.703907 0.881531 0.139587 F\n0.435680 0.296093 0.177625 F\n0.241944 0.381531 0.177625 F\n0.033420 0.032540 0.209416 F\n0.675997 0.676876 0.209416 F\n0.716580 0.217460 0.290584 F\n0.074003 0.573124 0.290584 F\n0.508056 0.868469 0.322375 F\n0.314320 0.953907 0.322375 F\n0.046093 0.368469 0.360413 F\n0.814320 0.491944 0.360413 F\n0.301242 0.249155 0.387382 F\n0.586140 0.638228 0.387382 F\n0.999155 0.111772 0.447913 F\n0.948758 0.836140 0.447913 F\n0.782540 0.073124 0.499120 F\n0.216580 0.925997 0.499120 F\n0.574003 0.283420 0.500880 F\n0.426876 0.717460 0.500880 F\n0.388228 0.500845 0.552087 F\n0.663860 0.551242 0.552087 F\n0.250845 0.198758 0.612618 F\n0.861772 0.913860 0.612618 F\n0.131531 0.453907 0.639587 F\n0.008056 0.685680 0.639587 F\n0.546093 0.185680 0.677625 F\n0.631531 0.991944 0.677625 F\n0.926876 0.425997 0.709416 F\n0.282540 0.783420 0.709416 F\n0.467460 0.466580 0.790584 F\n0.823124 0.824003 0.790584 F\n0.203907 0.064320 0.822375 F\n0.118469 0.258056 0.822375 F\n0.741944 0.564320 0.860413 F\n0.618469 0.796093 0.860413 F\n0.499155 0.051242 0.887382 F\n0.888228 0.336140 0.887382 F\n0.086140 0.698758 0.947913 F\n0.361772 0.749155 0.947913 F\n0.323124 0.532540 0.999120 F\n0.175997 0.966580 0.999120 F\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.000000 K\n0.938622 0.561378 0.000000 K\n0.561378 0.938622 0.000000 K\n0.516368 0.740657 0.121867 K\n0.105500 0.881210 0.121867 K\n0.311378 0.811378 0.122757 K\n0.118790 0.240657 0.224289 K\n0.605500 0.483632 0.224289 K\n0.631210 0.009343 0.275711 K\n0.144500 0.766368 0.275711 K\n0.438622 0.438622 0.377243 K\n0.644500 0.368790 0.378133 K\n0.233632 0.509343 0.378133 K\n0.750000 0.250000 0.500000 K\n0.188622 0.311378 0.500000 K\n0.811378 0.688622 0.500000 K\n0.250000 0.750000 0.500000 K\n0.990657 0.266368 0.621867 K\n0.131210 0.855500 0.621867 K\n0.061378 0.061378 0.622757 K\n0.733632 0.355500 0.724289 K\n0.490657 0.868790 0.724289 K\n0.259343 0.381210 0.775711 K\n0.016368 0.894500 0.775711 K\n0.688622 0.188622 0.877243 K\n0.618790 0.394500 0.878133 K\n0.759343 0.983632 0.878133 K\n0.250000 0.250000 0.000000 Na\n0.750000 0.750000 0.000000 Na\n0.625000 0.219325 0.094325 Na\n0.969325 0.375000 0.094325 Na\n0.125000 0.030675 0.405675 Na\n0.780675 0.875000 0.405675 Na\n0.500000 0.000000 0.500000 Na\n0.000000 0.500000 0.500000 Na\n0.469325 0.375000 0.594325 Na\n0.625000 0.719325 0.594325 Na\n0.125000 0.530675 0.905675 Na\n0.280675 0.875000 0.905675 Na\n0.375000 0.125000 0.250000 Rb\n0.875000 0.125000 0.250000 Rb\n0.375000 0.625000 0.250000 Rb\n0.875000 0.625000 0.250000 Rb\n0.375000 0.125000 0.750000 Rb\n0.875000 0.125000 0.750000 Rb\n0.375000 0.625000 0.750000 Rb\n0.875000 0.625000 0.750000 Rb\n",
"nsites": 96,
"nelements": 4,
"elements": [
"F",
"K",
"Na",
"Rb"
],
"chemical_system": "F-K-Na-Rb",
"density": 2.9660077573690944,
"density_atomic": 0.05780694550714956,
"volume": 1660.7000968097636,
"volume_molar": 10.417676815764608,
"formula_full": "K28 Rb8 Na12 F48",
"formula_reduced": "K7Rb2Na3F12",
"formula_anonymous": "A2B3C7D12",
"formation_energy": -2.63541328342201,
"spacegroup": 142
},
{
"id": "oqmd-5727",
"created_at": "2022-09-04T14:49:19.890205Z",
"updated_at": "2022-09-04T14:49:19.890233Z",
"structure_string": "Rb24 O4\n1.0\n8.064859 -0.003264 0.000000\n-4.035280 6.979790 0.000000\n0.000000 0.000000 29.501991\nO Rb\n4 24\ndirect\n0.333433 0.666997 0.184632 O\n0.333433 0.666997 0.315368 O\n0.666566 0.333004 0.684632 O\n0.666566 0.333004 0.815368 O\n0.000000 0.000000 0.000000 Rb\n0.666669 0.333325 0.012313 Rb\n0.324444 0.379133 0.135909 Rb\n0.621303 0.946388 0.135965 Rb\n0.053995 0.675384 0.136013 Rb\n0.072777 0.413495 0.250000 Rb\n0.586915 0.659482 0.250000 Rb\n0.341466 0.928013 0.250000 Rb\n0.053995 0.675384 0.363987 Rb\n0.621303 0.946388 0.364034 Rb\n0.324444 0.379133 0.364091 Rb\n0.666669 0.333325 0.487687 Rb\n0.000000 0.000000 0.500000 Rb\n0.333332 0.666674 0.512313 Rb\n0.675557 0.620868 0.635909 Rb\n0.378698 0.053613 0.635965 Rb\n0.946006 0.324615 0.636013 Rb\n0.658536 0.071988 0.750000 Rb\n0.413086 0.340519 0.750000 Rb\n0.927223 0.586507 0.750000 Rb\n0.946006 0.324615 0.863987 Rb\n0.378698 0.053613 0.864035 Rb\n0.675557 0.620868 0.864091 Rb\n0.333332 0.666674 0.987687 Rb\n",
"nsites": 28,
"nelements": 2,
"elements": [
"O",
"Rb"
],
"chemical_system": "O-Rb",
"density": 2.115518343146204,
"density_atomic": 0.016864334179579884,
"volume": 1660.3086550492872,
"volume_molar": 35.709330091975325,
"formula_full": "Rb24 O4",
"formula_reduced": "Rb6O",
"formula_anonymous": "AB6",
"formation_energy": -0.476833995125536,
"spacegroup": 176
},
{
"id": "oqmd-1241597",
"created_at": "2022-09-04T15:41:26.091666Z",
"updated_at": "2022-09-04T15:41:26.091713Z",
"structure_string": "K4 Er2\n1.0\n6.642117 3.834828 10.846532\n-6.642117 3.834828 10.846532\n0.000000 -7.669656 10.846532\nEr K\n2 4\ndirect\n0.500000 0.500000 0.500000 Er\n0.750001 0.750001 0.750001 Er\n0.625000 0.625000 0.125000 K\n0.625000 0.125000 0.625000 K\n0.125000 0.625000 0.625000 K\n0.625000 0.625000 0.625000 K\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Er",
"K"
],
"chemical_system": "Er-K",
"density": 0.49176484016343586,
"density_atomic": 0.0036195675584177367,
"volume": 1657.6565855349995,
"volume_molar": 166.37735483054578,
"formula_full": "K4 Er2",
"formula_reduced": "K2Er",
"formula_anonymous": "AB2",
"formation_energy": 1.494314505,
"spacegroup": 227
},
{
"id": "oqmd-1202079",
"created_at": "2022-09-04T15:36:44.301730Z",
"updated_at": "2022-09-04T15:36:44.301760Z",
"structure_string": "Sn32 S32\n1.0\n8.368123 4.831338 6.832544\n-8.368123 4.831338 6.832544\n0.000000 -9.662676 6.832544\nS Sn\n32 32\ndirect\n0.538487 0.961513 0.038486 S\n0.047786 0.047786 0.047786 S\n0.240761 0.303753 0.050954 S\n0.256889 0.803363 0.051552 S\n0.949045 0.740761 0.196246 S\n0.551552 0.243111 0.196637 S\n0.303753 0.050954 0.240761 S\n0.196637 0.551552 0.243111 S\n0.803363 0.051552 0.256889 S\n0.696247 0.550955 0.259239 S\n0.448448 0.743111 0.303363 S\n0.050954 0.240761 0.303753 S\n0.743111 0.303363 0.448448 S\n0.759239 0.803753 0.449045 S\n0.952213 0.547787 0.452214 S\n0.461513 0.461513 0.461513 S\n0.961513 0.038486 0.538487 S\n0.452214 0.952213 0.547787 S\n0.259239 0.696247 0.550955 S\n0.243111 0.196637 0.551552 S\n0.550955 0.259239 0.696247 S\n0.948448 0.756889 0.696637 S\n0.196246 0.949045 0.740761 S\n0.303363 0.448448 0.743111 S\n0.696637 0.948448 0.756889 S\n0.803753 0.449045 0.759239 S\n0.051552 0.256889 0.803363 S\n0.449045 0.759239 0.803753 S\n0.756889 0.696637 0.948448 S\n0.740761 0.196246 0.949045 S\n0.547787 0.452214 0.952213 S\n0.038486 0.538487 0.961513 S\n0.267729 0.026270 0.019878 Sn\n0.253700 0.525911 0.025907 Sn\n0.474093 0.746299 0.025910 Sn\n0.019878 0.267729 0.026270 Sn\n0.773346 0.273346 0.226654 Sn\n0.728084 0.771916 0.228083 Sn\n0.973730 0.519877 0.232270 Sn\n0.474089 0.525907 0.246300 Sn\n0.525911 0.025907 0.253700 Sn\n0.026270 0.019878 0.267729 Sn\n0.271917 0.271917 0.271917 Sn\n0.226654 0.773346 0.273346 Sn\n0.980123 0.767729 0.473730 Sn\n0.525907 0.246300 0.474089 Sn\n0.746299 0.025910 0.474093 Sn\n0.732271 0.526270 0.480122 Sn\n0.232270 0.973730 0.519877 Sn\n0.246300 0.474089 0.525907 Sn\n0.025907 0.253700 0.525911 Sn\n0.480122 0.732271 0.526270 Sn\n0.726654 0.726654 0.726654 Sn\n0.771916 0.228083 0.728084 Sn\n0.526270 0.480122 0.732271 Sn\n0.025910 0.474093 0.746299 Sn\n0.974089 0.974093 0.753701 Sn\n0.473730 0.980123 0.767729 Sn\n0.228083 0.728084 0.771916 Sn\n0.273346 0.226654 0.773346 Sn\n0.519877 0.232270 0.973730 Sn\n0.974093 0.753701 0.974089 Sn\n0.753701 0.974089 0.974093 Sn\n0.767729 0.473730 0.980123 Sn\n",
"nsites": 64,
"nelements": 2,
"elements": [
"S",
"Sn"
],
"chemical_system": "S-Sn",
"density": 4.833917661165582,
"density_atomic": 0.03861453501953123,
"volume": 1657.40698334523,
"volume_molar": 15.595528359862422,
"formula_full": "Sn32 S32",
"formula_reduced": "SnS",
"formula_anonymous": "AB",
"formation_energy": -0.629292604963529,
"spacegroup": 198
},
{
"id": "oqmd-1361349",
"created_at": "2022-09-04T15:46:47.374847Z",
"updated_at": "2022-09-04T15:46:47.374873Z",
"structure_string": "Be48 Tl12 Sb8 As28\n1.0\n-7.662992 7.662992 7.046264\n7.662992 -7.662992 7.046264\n7.662992 7.662992 -7.046264\nAs Be Sb Tl\n28 48 8 12\ndirect\n0.000000 0.000000 0.000000 As\n0.500000 0.500000 0.000000 As\n0.967965 0.532035 0.000000 As\n0.532035 0.967965 0.000000 As\n0.073762 0.798457 0.003966 As\n0.430204 0.705509 0.003966 As\n0.282035 0.782035 0.064071 As\n0.548457 0.044491 0.224695 As\n0.176238 0.680204 0.224695 As\n0.201543 0.205509 0.275305 As\n0.573762 0.569796 0.275305 As\n0.467965 0.467965 0.435929 As\n0.676238 0.451543 0.496034 As\n0.319796 0.544491 0.496034 As\n0.750000 0.250000 0.500000 As\n0.217965 0.282035 0.500000 As\n0.782035 0.717965 0.500000 As\n0.250000 0.750000 0.500000 As\n0.955509 0.180204 0.503966 As\n0.048457 0.823762 0.503966 As\n0.032035 0.032035 0.564071 As\n0.294491 0.298457 0.724695 As\n0.930204 0.926238 0.724695 As\n0.819796 0.323762 0.775305 As\n0.455509 0.951543 0.775305 As\n0.717965 0.217965 0.935929 As\n0.794491 0.069796 0.996034 As\n0.701543 0.426238 0.996034 As\n0.182283 0.991334 0.020150 Be\n0.337866 0.528816 0.020150 Be\n0.178681 0.574791 0.042215 Be\n0.363533 0.967424 0.042215 Be\n0.956750 0.722984 0.093888 Be\n0.637137 0.870903 0.093888 Be\n0.717424 0.175209 0.103891 Be\n0.886467 0.428681 0.103891 Be\n0.008666 0.028816 0.190949 Be\n0.682283 0.662134 0.190949 Be\n0.456750 0.362863 0.233766 Be\n0.277016 0.370903 0.233766 Be\n0.472984 0.879097 0.266234 Be\n0.293250 0.887137 0.266234 Be\n0.741334 0.221184 0.309051 Be\n0.067717 0.587866 0.309051 Be\n0.032576 0.074791 0.396109 Be\n0.863533 0.821319 0.396109 Be\n0.112863 0.379097 0.406112 Be\n0.793250 0.527016 0.406112 Be\n0.386467 0.282576 0.457785 Be\n0.571319 0.675209 0.457785 Be\n0.567717 0.258666 0.479850 Be\n0.412134 0.721184 0.479850 Be\n0.778816 0.087866 0.520150 Be\n0.241334 0.932283 0.520150 Be\n0.217424 0.113533 0.542215 Be\n0.824791 0.928681 0.542215 Be\n0.120903 0.387137 0.593888 Be\n0.972984 0.706750 0.593888 Be\n0.425209 0.467424 0.603891 Be\n0.678681 0.636467 0.603891 Be\n0.912134 0.432283 0.690949 Be\n0.278816 0.758666 0.690949 Be\n0.620903 0.027016 0.733766 Be\n0.612863 0.206750 0.733766 Be\n0.137137 0.043250 0.766234 Be\n0.129097 0.222984 0.766234 Be\n0.471184 0.491334 0.809051 Be\n0.837866 0.817717 0.809051 Be\n0.071319 0.613533 0.896109 Be\n0.324791 0.782576 0.896109 Be\n0.777016 0.543250 0.906112 Be\n0.629097 0.862863 0.906112 Be\n0.925209 0.321319 0.957785 Be\n0.532576 0.136467 0.957785 Be\n0.971184 0.162134 0.979850 Be\n0.508666 0.317717 0.979850 Be\n0.375000 0.125000 0.250000 Sb\n0.875000 0.125000 0.250000 Sb\n0.375000 0.625000 0.250000 Sb\n0.875000 0.625000 0.250000 Sb\n0.375000 0.125000 0.750000 Sb\n0.875000 0.125000 0.750000 Sb\n0.375000 0.625000 0.750000 Sb\n0.875000 0.625000 0.750000 Sb\n0.250000 0.250000 0.000000 Tl\n0.750000 0.750000 0.000000 Tl\n0.625000 0.314074 0.189074 Tl\n0.064074 0.375000 0.189074 Tl\n0.685926 0.875000 0.310926 Tl\n0.125000 0.935926 0.310926 Tl\n0.500000 0.000000 0.500000 Tl\n0.000000 0.500000 0.500000 Tl\n0.564074 0.375000 0.689074 Tl\n0.625000 0.814074 0.689074 Tl\n0.125000 0.435926 0.810926 Tl\n0.185926 0.875000 0.810926 Tl\n",
"nsites": 96,
"nelements": 4,
"elements": [
"As",
"Be",
"Sb",
"Tl"
],
"chemical_system": "As-Be-Sb-Tl",
"density": 5.976763779908315,
"density_atomic": 0.05800368517486226,
"volume": 1655.0672549613219,
"volume_molar": 10.382341642337385,
"formula_full": "Be48 Tl12 Sb8 As28",
"formula_reduced": "Be12Tl3Sb2As7",
"formula_anonymous": "A2B3C7D12",
"formation_energy": 0.410322729583333,
"spacegroup": 142
},
{
"id": "oqmd-71924",
"created_at": "2022-09-04T15:27:17.345843Z",
"updated_at": "2022-09-04T15:27:17.345880Z",
"structure_string": "Ba14 Na21 Ca1 N6\n1.0\n10.635302 -6.256703 0.000650\n-10.635302 -6.256703 -0.000650\n-0.386108 6.256703 -12.422756\nBa Ca N Na\n14 1 6 21\ndirect\n0.859316 0.371395 0.230711 Ba\n0.076985 0.190942 0.267927 Ba\n0.491813 0.203161 0.271596 Ba\n0.068435 0.779782 0.271596 Ba\n0.808737 0.168686 0.405558 Ba\n0.236872 0.596822 0.405558 Ba\n0.808113 0.602051 0.410165 Ba\n0.191887 0.397949 0.589836 Ba\n0.763129 0.403179 0.594442 Ba\n0.191264 0.831315 0.594443 Ba\n0.931565 0.220218 0.728405 Ba\n0.508187 0.796839 0.728405 Ba\n0.923014 0.809057 0.732072 Ba\n0.140684 0.628605 0.769289 Ba\n0.000000 0.500000 0.500000 Ca\n0.034358 0.343741 0.378100 N\n0.744452 0.348252 0.381594 N\n0.033341 0.637142 0.381594 N\n0.966659 0.362858 0.618406 N\n0.255548 0.651747 0.618406 N\n0.965642 0.656258 0.621901 N\n0.179413 0.179413 0.000000 Na\n0.820586 0.820586 0.000000 Na\n0.163399 0.869042 0.032441 Na\n0.604012 0.446092 0.050105 Na\n0.123424 0.471239 0.056079 Na\n0.584840 0.932655 0.056079 Na\n0.404682 0.805577 0.210259 Na\n0.422831 0.499424 0.219823 Na\n0.720399 0.796993 0.219823 Na\n0.653403 0.824126 0.477529 Na\n0.500000 0.000000 0.500000 Na\n0.000000 0.000000 0.500000 Na\n0.500000 0.500000 0.500000 Na\n0.346597 0.175875 0.522471 Na\n0.279601 0.203007 0.780177 Na\n0.577170 0.500576 0.780177 Na\n0.595318 0.194422 0.789740 Na\n0.415161 0.067345 0.943921 Na\n0.876576 0.528761 0.943921 Na\n0.395988 0.553907 0.949895 Na\n0.836601 0.130957 0.967558 Na\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Ba",
"Ca",
"N",
"Na"
],
"chemical_system": "Ba-Ca-N-Na",
"density": 2.540610493840855,
"density_atomic": 0.025404274572434944,
"volume": 1653.2650786876766,
"volume_molar": 23.705226232023016,
"formula_full": "Ba14 Na21 Ca1 N6",
"formula_reduced": "Ba14Na21CaN6",
"formula_anonymous": "AB6C14D21",
"formation_energy": -0.305977563093944,
"spacegroup": 12
},
{
"id": "oqmd-1348810",
"created_at": "2022-09-04T15:46:41.588794Z",
"updated_at": "2022-09-04T15:46:41.588828Z",
"structure_string": "Cs8 Ge8 Te20\n1.0\n8.946422 -9.030067 0.000000\n8.946422 9.030067 0.000000\n-3.035867 0.000000 10.219988\nCs Ge Te\n8 8 20\ndirect\n0.209034 0.480583 0.108030 Cs\n0.204012 0.054478 0.121425 Cs\n0.945522 0.795988 0.378575 Cs\n0.519417 0.790966 0.391970 Cs\n0.480583 0.209034 0.608030 Cs\n0.054478 0.204012 0.621425 Cs\n0.795988 0.945522 0.878575 Cs\n0.790966 0.519417 0.891970 Cs\n0.523032 0.264795 0.098433 Ge\n0.862160 0.271075 0.120186 Ge\n0.728925 0.137840 0.379814 Ge\n0.735205 0.476968 0.401567 Ge\n0.264795 0.523032 0.598433 Ge\n0.271075 0.862160 0.620186 Ge\n0.137840 0.728925 0.879814 Ge\n0.476968 0.735205 0.901567 Ge\n0.005828 0.756753 0.030975 Te\n0.326303 0.758308 0.041820 Te\n0.654413 0.765390 0.063397 Te\n0.537854 0.105661 0.225938 Te\n0.886508 0.113492 0.250000 Te\n0.542417 0.457583 0.250000 Te\n0.894339 0.462146 0.274062 Te\n0.234610 0.345587 0.436603 Te\n0.241692 0.673697 0.458180 Te\n0.243247 0.994172 0.469025 Te\n0.756753 0.005828 0.530975 Te\n0.758308 0.326303 0.541820 Te\n0.765390 0.654413 0.563397 Te\n0.105661 0.537854 0.725938 Te\n0.457583 0.542417 0.750000 Te\n0.113492 0.886508 0.750000 Te\n0.462146 0.894339 0.774062 Te\n0.345587 0.234610 0.936603 Te\n0.673697 0.241692 0.958180 Te\n0.994172 0.243247 0.969025 Te\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Cs",
"Ge",
"Te"
],
"chemical_system": "Cs-Ge-Te",
"density": 4.219893360941962,
"density_atomic": 0.021801268656188776,
"volume": 1651.280050153439,
"volume_molar": 27.622891378344086,
"formula_full": "Cs8 Ge8 Te20",
"formula_reduced": "Cs2Ge2Te5",
"formula_anonymous": "A2B2C5",
"formation_energy": -0.476620836018517,
"spacegroup": 15
},
{
"id": "oqmd-76637",
"created_at": "2022-09-04T15:30:57.643695Z",
"updated_at": "2022-09-04T15:30:57.643737Z",
"structure_string": "Rb10 Sn2 P6 Se30\n1.0\n12.020705 0.015696 -0.072332\n1.000838 19.594446 -0.020015\n-2.225616 -1.187057 7.019840\nP Rb Se Sn\n6 10 30 2\ndirect\n0.770509 0.926956 0.027127 P\n0.776588 0.563817 0.232446 P\n0.260628 0.748757 0.412431 P\n0.739372 0.251242 0.587569 P\n0.223412 0.436182 0.767555 P\n0.229491 0.073044 0.972874 P\n0.615548 0.373917 0.001883 Rb\n0.595071 0.115750 0.058404 Rb\n0.133841 0.959698 0.294670 Rb\n0.143414 0.545178 0.330290 Rb\n0.353119 0.245851 0.415119 Rb\n0.646881 0.754149 0.584880 Rb\n0.856587 0.454822 0.669711 Rb\n0.866160 0.040302 0.705331 Rb\n0.404929 0.884250 0.941595 Rb\n0.384452 0.626083 0.998117 Rb\n0.318078 0.393934 0.047815 Se\n0.104575 0.153854 0.051228 Se\n0.665657 0.769488 0.125189 Se\n0.126857 0.711029 0.130101 Se\n0.164515 0.359756 0.144938 Se\n0.869416 0.468108 0.175993 Se\n0.853672 0.024604 0.193185 Se\n0.372911 0.059344 0.226474 Se\n0.710230 0.888296 0.258690 Se\n0.624393 0.553171 0.326755 Se\n0.847769 0.235903 0.374554 Se\n0.357197 0.839182 0.408292 Se\n0.902788 0.647575 0.414336 Se\n0.623922 0.335128 0.478763 Se\n0.994875 0.835090 0.492788 Se\n0.005125 0.164910 0.507211 Se\n0.376077 0.664871 0.521237 Se\n0.097212 0.352425 0.585664 Se\n0.642803 0.160818 0.591708 Se\n0.152231 0.764097 0.625445 Se\n0.375607 0.446828 0.673245 Se\n0.289770 0.111703 0.741310 Se\n0.627088 0.940657 0.773526 Se\n0.146328 0.975396 0.806814 Se\n0.130584 0.531893 0.824006 Se\n0.835485 0.640244 0.855063 Se\n0.873142 0.288971 0.869899 Se\n0.334343 0.230511 0.874812 Se\n0.895426 0.846146 0.948773 Se\n0.681921 0.606066 0.952186 Se\n0.901485 0.742112 0.169705 Sn\n0.098515 0.257888 0.830295 Sn\n",
"nsites": 48,
"nelements": 4,
"elements": [
"P",
"Rb",
"Se",
"Sn"
],
"chemical_system": "P-Rb-Se-Sn",
"density": 3.67007156897912,
"density_atomic": 0.02909121127837115,
"volume": 1649.9828604829263,
"volume_molar": 20.70089382794922,
"formula_full": "Rb10 Sn2 P6 Se30",
"formula_reduced": "Rb5Sn(PSe5)3",
"formula_anonymous": "AB3C5D15",
"formation_energy": -0.627171630155459,
"spacegroup": 2
}
]
}