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=42",
"previous": "https://simmate.org/third-parties/OqmdStructure/?format=api&ordering=-volume&page=40",
"results": [
{
"id": "oqmd-1339256",
"created_at": "2022-09-04T15:46:05.534850Z",
"updated_at": "2022-09-04T15:46:05.534890Z",
"structure_string": "K24 Au12\n1.0\n25.456607 0.000000 0.000000\n0.000000 4.692676 0.000000\n0.000000 0.000000 12.877398\nAu K\n12 24\ndirect\n0.262562 0.250000 0.012708 Au\n0.928270 0.750001 0.153378 Au\n0.118280 0.750001 0.218118 Au\n0.618280 0.750001 0.281882 Au\n0.428270 0.750001 0.346622 Au\n0.762562 0.250000 0.487293 Au\n0.237439 0.750001 0.512708 Au\n0.571730 0.250000 0.653378 Au\n0.381720 0.250000 0.718118 Au\n0.881720 0.250000 0.781882 Au\n0.071730 0.250000 0.846622 Au\n0.737438 0.750001 0.987293 Au\n0.840403 0.250000 0.030368 K\n0.658454 0.250000 0.102824 K\n0.034365 0.250000 0.110195 K\n0.513129 0.750001 0.134977 K\n0.381794 0.250000 0.169292 K\n0.251618 0.750001 0.214960 K\n0.751618 0.750001 0.285040 K\n0.881794 0.250000 0.330708 K\n0.013129 0.750001 0.365023 K\n0.534365 0.250000 0.389805 K\n0.158454 0.250000 0.397176 K\n0.340403 0.250000 0.469632 K\n0.659597 0.750001 0.530368 K\n0.841546 0.750001 0.602824 K\n0.465635 0.750001 0.610195 K\n0.986871 0.250000 0.634977 K\n0.118206 0.750001 0.669292 K\n0.248382 0.250000 0.714960 K\n0.748382 0.250000 0.785041 K\n0.618206 0.750001 0.830708 K\n0.486871 0.250000 0.865023 K\n0.965635 0.750001 0.889805 K\n0.341546 0.750001 0.897177 K\n0.159597 0.750001 0.969632 K\n",
"nsites": 36,
"nelements": 2,
"elements": [
"Au",
"K"
],
"chemical_system": "Au-K",
"density": 3.5642769293826526,
"density_atomic": 0.023402017205050377,
"volume": 1538.3289262872117,
"volume_molar": 25.733425914670146,
"formula_full": "K24 Au12",
"formula_reduced": "K2Au",
"formula_anonymous": "AB2",
"formation_energy": -0.199588358333333,
"spacegroup": 62
},
{
"id": "oqmd-1339214",
"created_at": "2022-09-04T15:46:02.924373Z",
"updated_at": "2022-09-04T15:46:02.924394Z",
"structure_string": "Sr8 In48\n1.0\n11.796553 0.000000 0.000000\n0.000000 11.796553 0.000000\n0.000000 0.000000 11.053938\nIn Sr\n48 8\ndirect\n0.109089 0.390911 0.066041 In\n0.890911 0.609089 0.066041 In\n0.052478 0.129090 0.100313 In\n0.370910 0.447522 0.100313 In\n0.629090 0.552478 0.100313 In\n0.947522 0.870910 0.100313 In\n0.764166 0.055364 0.172906 In\n0.555364 0.264167 0.172906 In\n0.444636 0.735834 0.172906 In\n0.235833 0.944636 0.172906 In\n0.500000 0.000000 0.192178 In\n0.250000 0.250000 0.250000 In\n0.750000 0.750000 0.250000 In\n0.000000 0.500000 0.307822 In\n0.944636 0.235833 0.327094 In\n0.735834 0.444636 0.327094 In\n0.264167 0.555364 0.327094 In\n0.055364 0.764166 0.327094 In\n0.129090 0.052478 0.399687 In\n0.447522 0.370910 0.399687 In\n0.552478 0.629090 0.399687 In\n0.870910 0.947522 0.399687 In\n0.390911 0.109089 0.433959 In\n0.609089 0.890911 0.433959 In\n0.890911 0.390911 0.566041 In\n0.109089 0.609089 0.566041 In\n0.947522 0.129090 0.600313 In\n0.629090 0.447522 0.600313 In\n0.370910 0.552478 0.600313 In\n0.052478 0.870910 0.600313 In\n0.235833 0.055364 0.672906 In\n0.444636 0.264167 0.672906 In\n0.555364 0.735834 0.672906 In\n0.764166 0.944636 0.672906 In\n0.500000 0.000000 0.692178 In\n0.750000 0.250000 0.750000 In\n0.250000 0.750000 0.750000 In\n0.000000 0.500000 0.807823 In\n0.055364 0.235833 0.827094 In\n0.264167 0.444636 0.827094 In\n0.735834 0.555364 0.827094 In\n0.944636 0.764166 0.827094 In\n0.870910 0.052478 0.899688 In\n0.552478 0.370910 0.899688 In\n0.447522 0.629090 0.899688 In\n0.129090 0.947522 0.899688 In\n0.609089 0.109089 0.933959 In\n0.390911 0.890911 0.933959 In\n0.825337 0.325337 0.046001 Sr\n0.174663 0.674663 0.046001 Sr\n0.674663 0.174663 0.453999 Sr\n0.325337 0.825337 0.453999 Sr\n0.174663 0.325337 0.546001 Sr\n0.825337 0.674663 0.546001 Sr\n0.325337 0.174663 0.953999 Sr\n0.674663 0.825337 0.953999 Sr\n",
"nsites": 56,
"nelements": 2,
"elements": [
"In",
"Sr"
],
"chemical_system": "In-Sr",
"density": 6.706083144932284,
"density_atomic": 0.036404976591573414,
"volume": 1538.2512294476303,
"volume_molar": 16.542081121386943,
"formula_full": "Sr8 In48",
"formula_reduced": "SrIn6",
"formula_anonymous": "AB6",
"formation_energy": -0.172471814464286,
"spacegroup": 138
},
{
"id": "oqmd-124999",
"created_at": "2022-09-04T15:21:50.607011Z",
"updated_at": "2022-09-04T15:21:50.607038Z",
"structure_string": "Si8 Br32\n1.0\n11.543310 0.000000 0.000000\n0.000000 11.543310 0.000000\n0.000000 0.000000 11.543310\nBr Si\n32 8\ndirect\n0.242780 0.027799 0.014856 Br\n0.257220 0.527798 0.014856 Br\n0.014856 0.242780 0.027799 Br\n0.485144 0.742779 0.027799 Br\n0.242368 0.242368 0.242368 Br\n0.257632 0.742367 0.242368 Br\n0.027799 0.014856 0.242780 Br\n0.472202 0.514855 0.242780 Br\n0.527798 0.014856 0.257220 Br\n0.972202 0.514855 0.257220 Br\n0.742367 0.242368 0.257632 Br\n0.757633 0.742367 0.257632 Br\n0.514855 0.242780 0.472202 Br\n0.985145 0.742779 0.472202 Br\n0.742779 0.027799 0.485144 Br\n0.757220 0.527798 0.485144 Br\n0.242780 0.472202 0.514855 Br\n0.257220 0.972202 0.514855 Br\n0.014856 0.257220 0.527798 Br\n0.485144 0.757220 0.527798 Br\n0.242368 0.257632 0.742367 Br\n0.257632 0.757633 0.742367 Br\n0.027799 0.485144 0.742779 Br\n0.472202 0.985145 0.742779 Br\n0.527798 0.485144 0.757220 Br\n0.972202 0.985145 0.757220 Br\n0.742367 0.257632 0.757633 Br\n0.757633 0.757633 0.757633 Br\n0.514855 0.257220 0.972202 Br\n0.985145 0.757220 0.972202 Br\n0.742779 0.472202 0.985145 Br\n0.757220 0.972202 0.985145 Br\n0.131818 0.131818 0.131818 Si\n0.368182 0.631817 0.131818 Si\n0.631817 0.131818 0.368182 Si\n0.868183 0.631817 0.368182 Si\n0.131818 0.368182 0.631817 Si\n0.368182 0.868183 0.631817 Si\n0.631817 0.368182 0.868183 Si\n0.868183 0.868183 0.868183 Si\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Br",
"Si"
],
"chemical_system": "Br-Si",
"density": 3.002994742317904,
"density_atomic": 0.02600572192818833,
"volume": 1538.1230373244466,
"volume_molar": 23.156983592416374,
"formula_full": "Si8 Br32",
"formula_reduced": "SiBr4",
"formula_anonymous": "AB4",
"formation_energy": -1.07939135493267,
"spacegroup": 205
},
{
"id": "oqmd-36347",
"created_at": "2022-09-04T15:33:30.826396Z",
"updated_at": "2022-09-04T15:33:30.826427Z",
"structure_string": "Ba8 Zn8 Sn8 S32\n1.0\n0.000000 -10.815684 -6.408810\n0.000000 10.815684 -6.408810\n11.090531 0.000000 6.408810\nBa S Sn Zn\n8 32 8 8\ndirect\n0.499643 0.499643 0.000000 Ba\n0.997062 0.997062 0.000000 Ba\n0.499195 0.000593 0.003513 Ba\n0.245682 0.247080 0.496487 Ba\n0.747062 0.247063 0.500000 Ba\n0.249643 0.749643 0.500000 Ba\n0.750594 0.749195 0.503513 Ba\n0.997080 0.495681 0.996487 Ba\n0.290784 0.041944 0.086297 S\n0.790803 0.539580 0.087114 S\n0.789636 0.039985 0.087619 S\n0.293014 0.542714 0.087826 S\n0.187362 0.780886 0.247233 S\n0.018088 0.964755 0.248289 S\n0.065424 0.468133 0.248368 S\n0.221079 0.285353 0.248621 S\n0.722457 0.286731 0.251378 S\n0.567056 0.469765 0.251633 S\n0.519799 0.966466 0.251711 S\n0.690130 0.783653 0.252767 S\n0.955188 0.704888 0.412173 S\n0.452017 0.202366 0.412382 S\n0.453690 0.702467 0.412886 S\n0.954488 0.205647 0.413703 S\n0.791944 0.540785 0.586297 S\n0.289580 0.040804 0.587113 S\n0.789985 0.039635 0.587618 S\n0.292715 0.543014 0.587827 S\n0.530886 0.437363 0.747233 S\n0.714755 0.268088 0.748289 S\n0.218132 0.315423 0.748367 S\n0.035352 0.471079 0.748621 S\n0.036732 0.972458 0.751379 S\n0.219765 0.817056 0.751632 S\n0.716465 0.769798 0.751711 S\n0.533653 0.940130 0.752767 S\n0.454888 0.205187 0.912174 S\n0.952367 0.702017 0.912382 S\n0.452466 0.703689 0.912886 S\n0.955647 0.204487 0.913703 S\n0.984767 0.760458 0.248619 Sn\n0.904079 0.263866 0.249869 Sn\n0.404209 0.263996 0.250131 Sn\n0.486148 0.761839 0.251381 Sn\n0.510459 0.234767 0.748620 Sn\n0.013865 0.154078 0.749868 Sn\n0.013997 0.654210 0.750132 Sn\n0.511839 0.736147 0.751381 Sn\n0.336744 0.982600 0.248983 Zn\n0.264487 0.486345 0.249628 Zn\n0.764858 0.486717 0.250372 Zn\n0.837761 0.983617 0.251017 Zn\n0.732600 0.586744 0.748983 Zn\n0.236345 0.514486 0.749628 Zn\n0.236717 0.014859 0.750373 Zn\n0.733617 0.087761 0.751017 Zn\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Ba",
"S",
"Sn",
"Zn"
],
"chemical_system": "Ba-S-Sn-Zn",
"density": 3.8855637987900784,
"density_atomic": 0.03642288182824414,
"volume": 1537.4950357874973,
"volume_molar": 16.53394914877419,
"formula_full": "Ba8 Zn8 Sn8 S32",
"formula_reduced": "BaZnSnS4",
"formula_anonymous": "ABCD4",
"formation_energy": -1.22316082487923,
"spacegroup": 43
},
{
"id": "oqmd-45102",
"created_at": "2022-09-04T15:33:29.770843Z",
"updated_at": "2022-09-04T15:33:29.770865Z",
"structure_string": "Ba8 Sb16 S32\n1.0\n9.016765 0.000000 0.061741\n0.000000 8.343147 0.000000\n-3.933609 0.000000 20.407551\nBa S Sb\n8 32 16\ndirect\n0.981083 0.953602 0.194351 Ba\n0.482558 0.948128 0.202336 Ba\n0.517442 0.448128 0.297664 Ba\n0.018917 0.453601 0.305649 Ba\n0.981082 0.546398 0.694351 Ba\n0.482558 0.551872 0.702336 Ba\n0.517441 0.051871 0.797664 Ba\n0.018918 0.046399 0.805649 Ba\n0.345340 0.650992 0.036131 S\n0.964133 0.709575 0.063709 S\n0.631540 0.005993 0.073219 S\n0.221519 0.054689 0.084632 S\n0.501101 0.336197 0.150402 S\n0.925175 0.342572 0.151955 S\n0.233519 0.654227 0.217418 S\n0.742101 0.672116 0.227025 S\n0.257899 0.172116 0.272975 S\n0.766481 0.154227 0.282582 S\n0.074825 0.842572 0.348044 S\n0.498899 0.836196 0.349598 S\n0.778481 0.554689 0.415369 S\n0.368460 0.505992 0.426781 S\n0.035868 0.209574 0.436291 S\n0.654660 0.150992 0.463869 S\n0.345340 0.849008 0.536131 S\n0.964133 0.790425 0.563709 S\n0.631540 0.494007 0.573220 S\n0.221520 0.445310 0.584631 S\n0.501102 0.163803 0.650402 S\n0.925175 0.157429 0.651956 S\n0.233519 0.845773 0.717418 S\n0.742101 0.827884 0.727025 S\n0.257899 0.327885 0.772975 S\n0.766481 0.345774 0.782582 S\n0.074825 0.657428 0.848044 S\n0.498898 0.663803 0.849598 S\n0.778481 0.945311 0.915368 S\n0.368459 0.994007 0.926781 S\n0.035867 0.290425 0.936291 S\n0.654660 0.349007 0.963869 S\n0.854467 0.156671 0.003432 Sb\n0.424699 0.200514 0.030535 Sb\n0.157589 0.506283 0.114581 Sb\n0.700633 0.519848 0.122529 Sb\n0.299367 0.019849 0.377470 Sb\n0.842410 0.006283 0.385419 Sb\n0.575301 0.700514 0.469465 Sb\n0.145533 0.656671 0.496568 Sb\n0.854467 0.343330 0.503432 Sb\n0.424699 0.299486 0.530535 Sb\n0.157590 0.993717 0.614581 Sb\n0.700634 0.980152 0.622529 Sb\n0.299366 0.480152 0.877471 Sb\n0.842411 0.493717 0.885419 Sb\n0.575301 0.799486 0.969465 Sb\n0.145533 0.843329 0.996568 Sb\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Ba",
"S",
"Sb"
],
"chemical_system": "Ba-S-Sb",
"density": 4.399504760544229,
"density_atomic": 0.03642869940112854,
"volume": 1537.2495016460882,
"volume_molar": 16.531308718129633,
"formula_full": "Ba8 Sb16 S32",
"formula_reduced": "Ba(SbS2)2",
"formula_anonymous": "AB2C4",
"formation_energy": -1.00405379836478,
"spacegroup": 14
},
{
"id": "oqmd-4713",
"created_at": "2022-09-04T15:18:01.009077Z",
"updated_at": "2022-09-04T15:18:01.009113Z",
"structure_string": "Ga12 I24\n1.0\n0.000000 0.000000 -7.785718\n0.000000 -15.099272 2.595240\n-13.076354 7.549637 2.595240\nGa I\n12 24\ndirect\n0.891516 0.836457 0.149890 Ga\n0.055058 0.313433 0.163543 Ga\n0.394095 0.807729 0.191815 Ga\n0.586367 0.384086 0.192271 Ga\n0.555057 0.163542 0.313432 Ga\n0.086365 0.192271 0.384086 Ga\n0.202281 0.808186 0.615915 Ga\n0.741625 0.850110 0.686568 Ga\n0.894094 0.191815 0.807729 Ga\n0.702279 0.615914 0.808185 Ga\n0.391516 0.149891 0.836458 Ga\n0.241625 0.686567 0.850109 Ga\n0.116149 0.654950 0.063161 I\n0.354617 0.407040 0.068749 I\n0.504329 0.902358 0.096670 I\n0.601972 0.194312 0.097643 I\n0.101970 0.097642 0.194312 I\n0.902366 0.511212 0.252174 I\n0.650193 0.747827 0.259039 I\n0.285868 0.931251 0.338292 I\n0.461199 0.408211 0.345050 I\n0.854616 0.068749 0.407040 I\n0.961198 0.345050 0.408212 I\n0.391154 0.740961 0.488788 I\n0.402366 0.252173 0.511212 I\n0.052987 0.936838 0.591788 I\n0.947575 0.661709 0.592960 I\n0.616147 0.063161 0.654949 I\n0.447575 0.592959 0.661709 I\n0.891154 0.488789 0.740962 I\n0.150191 0.259038 0.747826 I\n0.407660 0.903330 0.805688 I\n0.004328 0.096670 0.902358 I\n0.907658 0.805688 0.903330 I\n0.785867 0.338291 0.931251 I\n0.552986 0.591788 0.936838 I\n",
"nsites": 36,
"nelements": 2,
"elements": [
"Ga",
"I"
],
"chemical_system": "Ga-I",
"density": 4.193784962963097,
"density_atomic": 0.023418612121754903,
"volume": 1537.2388343439668,
"volume_molar": 25.71519067266025,
"formula_full": "Ga12 I24",
"formula_reduced": "GaI2",
"formula_anonymous": "AB2",
"formation_energy": -0.584860721063322,
"spacegroup": 161
},
{
"id": "oqmd-46017",
"created_at": "2022-09-04T15:33:33.661728Z",
"updated_at": "2022-09-04T15:33:33.661755Z",
"structure_string": "Ce20 Se38\n1.0\n9.444405 -0.000000 0.000000\n0.000000 9.444405 0.000000\n0.000000 0.000000 17.230947\nCe Se\n20 38\ndirect\n0.148214 0.054037 0.105298 Ce\n0.351786 0.445962 0.105298 Ce\n0.750000 0.250000 0.116506 Ce\n0.956737 0.653372 0.119852 Ce\n0.543262 0.846627 0.119852 Ce\n0.653372 0.543262 0.380148 Ce\n0.846627 0.956737 0.380148 Ce\n0.250000 0.750000 0.383494 Ce\n0.445962 0.148214 0.394703 Ce\n0.054037 0.351786 0.394703 Ce\n0.945962 0.648213 0.605298 Ce\n0.554038 0.851787 0.605298 Ce\n0.750000 0.250000 0.616506 Ce\n0.153372 0.043263 0.619852 Ce\n0.346627 0.456737 0.619852 Ce\n0.456737 0.153372 0.880148 Ce\n0.043263 0.346627 0.880148 Ce\n0.250000 0.750000 0.883494 Ce\n0.648213 0.554038 0.894702 Ce\n0.851787 0.945962 0.894702 Ce\n0.448151 0.148916 0.063172 Se\n0.051850 0.351084 0.063172 Se\n0.250000 0.750000 0.064512 Se\n0.652595 0.548871 0.071727 Se\n0.847405 0.951129 0.071727 Se\n0.433229 0.615929 0.249167 Se\n0.066772 0.884072 0.249167 Se\n0.970507 0.174231 0.249696 Se\n0.529493 0.325769 0.249696 Se\n0.750000 0.750000 0.250000 Se\n0.174231 0.529493 0.250304 Se\n0.325769 0.970507 0.250304 Se\n0.615929 0.066772 0.250832 Se\n0.884072 0.433229 0.250832 Se\n0.951129 0.652595 0.428272 Se\n0.548871 0.847405 0.428272 Se\n0.750000 0.250000 0.435488 Se\n0.148916 0.051850 0.436828 Se\n0.351084 0.448151 0.436828 Se\n0.648916 0.551849 0.563172 Se\n0.851084 0.948151 0.563172 Se\n0.250000 0.750000 0.564512 Se\n0.451128 0.152594 0.571727 Se\n0.048871 0.347406 0.571727 Se\n0.115929 0.566772 0.749168 Se\n0.384071 0.933229 0.749168 Se\n0.674232 0.029493 0.749696 Se\n0.825768 0.470507 0.749696 Se\n0.250000 0.250000 0.750000 Se\n0.470507 0.674232 0.750303 Se\n0.029493 0.825768 0.750303 Se\n0.933229 0.115929 0.750833 Se\n0.566772 0.384071 0.750833 Se\n0.152594 0.048871 0.928273 Se\n0.347406 0.451128 0.928273 Se\n0.750000 0.250000 0.935488 Se\n0.948151 0.648916 0.936828 Se\n0.551849 0.851084 0.936828 Se\n",
"nsites": 58,
"nelements": 2,
"elements": [
"Ce",
"Se"
],
"chemical_system": "Ce-Se",
"density": 6.269434195234435,
"density_atomic": 0.03773719726500621,
"volume": 1536.9450887595071,
"volume_molar": 15.95810287051801,
"formula_full": "Ce20 Se38",
"formula_reduced": "Ce10Se19",
"formula_anonymous": "A10B19",
"formation_energy": -1.69771197448276,
"spacegroup": 86
},
{
"id": "oqmd-73456",
"created_at": "2022-09-04T15:33:41.335331Z",
"updated_at": "2022-09-04T15:33:41.335367Z",
"structure_string": "P12 S6 N18 Cl30 O6\n1.0\n10.416976 0.027085 -0.013495\n5.131170 9.224994 0.013964\n4.672364 -2.369227 16.003089\nCl N O P S\n30 18 6 12 6\ndirect\n0.335420 0.340694 0.008182 Cl\n0.250734 0.741358 0.011642 Cl\n0.994200 0.404705 0.090423 Cl\n0.928660 0.088343 0.112608 Cl\n0.770745 0.846815 0.152941 Cl\n0.495912 0.686784 0.210818 Cl\n0.193039 0.027915 0.211562 Cl\n0.846395 0.398175 0.302682 Cl\n0.361069 0.127574 0.303661 Cl\n0.081553 0.593116 0.329220 Cl\n0.444649 0.483673 0.338361 Cl\n0.847677 0.008690 0.349603 Cl\n0.634080 0.790308 0.363870 Cl\n0.213235 0.946979 0.455292 Cl\n0.959335 0.351552 0.461501 Cl\n0.040666 0.648447 0.538498 Cl\n0.786765 0.053021 0.544708 Cl\n0.365919 0.209693 0.636130 Cl\n0.152322 0.991309 0.650397 Cl\n0.555353 0.516325 0.661638 Cl\n0.918447 0.406884 0.670779 Cl\n0.638931 0.872425 0.696338 Cl\n0.153606 0.601825 0.697318 Cl\n0.806960 0.972085 0.788439 Cl\n0.504088 0.313216 0.789181 Cl\n0.229254 0.153184 0.847059 Cl\n0.071339 0.911657 0.887392 Cl\n0.005800 0.595295 0.909577 Cl\n0.749266 0.258643 0.988357 Cl\n0.664580 0.659306 0.991817 Cl\n0.477282 0.009713 0.121612 N\n0.606665 0.155836 0.133907 N\n0.106405 0.566226 0.153811 N\n0.653120 0.373587 0.165797 N\n0.226804 0.286387 0.181216 N\n0.353131 0.509989 0.183451 N\n0.711210 0.298597 0.449673 N\n0.542188 0.166813 0.461350 N\n0.633359 0.569309 0.469629 N\n0.366642 0.430691 0.530370 N\n0.457812 0.833187 0.538650 N\n0.288790 0.701404 0.550326 N\n0.646870 0.490011 0.816549 N\n0.773196 0.713613 0.818784 N\n0.346881 0.626411 0.834203 N\n0.893596 0.433774 0.846189 N\n0.393334 0.844164 0.866093 N\n0.522718 0.990287 0.878388 N\n0.714337 0.960659 0.006418 O\n0.122356 0.771640 0.210997 O\n0.259560 0.272964 0.495591 O\n0.740440 0.727036 0.504409 O\n0.877644 0.228360 0.789003 O\n0.285665 0.039339 0.993582 O\n0.715539 0.226541 0.108505 P\n0.171380 0.397563 0.119229 P\n0.322130 0.122612 0.194123 P\n0.487254 0.501352 0.216310 P\n0.770551 0.407779 0.427183 P\n0.705756 0.154254 0.452520 P\n0.294244 0.845745 0.547481 P\n0.229448 0.592220 0.572817 P\n0.512746 0.498647 0.783690 P\n0.677870 0.877388 0.805877 P\n0.828620 0.602438 0.880771 P\n0.284461 0.773459 0.891496 P\n0.632320 0.009437 0.094020 S\n0.175207 0.617236 0.208504 S\n0.621034 0.720708 0.480580 S\n0.378967 0.279293 0.519419 S\n0.824793 0.382764 0.791495 S\n0.367681 0.990562 0.905979 S\n",
"nsites": 72,
"nelements": 5,
"elements": [
"Cl",
"N",
"O",
"P",
"S"
],
"chemical_system": "Cl-N-O-P-S",
"density": 2.1349925421966103,
"density_atomic": 0.04685335613030529,
"volume": 1536.709553948678,
"volume_molar": 12.853168390438546,
"formula_full": "P12 S6 N18 Cl30 O6",
"formula_reduced": "P2SN3Cl5O",
"formula_anonymous": "ABC2D3E5",
"formation_energy": -0.72381469391151,
"spacegroup": 2
},
{
"id": "oqmd-107379",
"created_at": "2022-09-04T15:18:10.068632Z",
"updated_at": "2022-09-04T15:18:10.068656Z",
"structure_string": "K16 Tl20 Zn2\n1.0\n10.472141 0.000000 0.000000\n0.000000 10.472141 0.000000\n0.000000 0.000000 13.991143\nK Tl Zn\n16 20 2\ndirect\n0.954155 0.176312 0.104781 K\n0.545844 0.323688 0.104781 K\n0.176312 0.545844 0.104781 K\n0.323688 0.954155 0.104781 K\n0.545844 0.176312 0.395220 K\n0.954155 0.323688 0.395220 K\n0.323688 0.545844 0.395220 K\n0.176312 0.954155 0.395220 K\n0.823688 0.045844 0.604780 K\n0.676312 0.454155 0.604780 K\n0.045844 0.676312 0.604780 K\n0.454155 0.823688 0.604780 K\n0.676312 0.045844 0.895220 K\n0.823688 0.454155 0.895220 K\n0.454155 0.676312 0.895220 K\n0.045844 0.823688 0.895220 K\n0.750000 0.750000 0.038867 Tl\n0.845305 0.509561 0.160261 Tl\n0.509561 0.654696 0.160261 Tl\n0.990438 0.845305 0.160261 Tl\n0.654696 0.990438 0.160261 Tl\n0.654696 0.509561 0.339739 Tl\n0.990438 0.654696 0.339739 Tl\n0.509561 0.845305 0.339739 Tl\n0.845305 0.990438 0.339739 Tl\n0.750000 0.750000 0.461133 Tl\n0.250000 0.250000 0.538867 Tl\n0.154696 0.009562 0.660261 Tl\n0.490438 0.154696 0.660261 Tl\n0.009562 0.345304 0.660261 Tl\n0.345304 0.490438 0.660261 Tl\n0.345304 0.009562 0.839738 Tl\n0.009562 0.154696 0.839738 Tl\n0.490438 0.345304 0.839738 Tl\n0.154696 0.490438 0.839738 Tl\n0.250000 0.250000 0.961133 Tl\n0.750000 0.750000 0.250000 Zn\n0.250000 0.250000 0.750000 Zn\n",
"nsites": 38,
"nelements": 3,
"elements": [
"K",
"Tl",
"Zn"
],
"chemical_system": "K-Tl-Zn",
"density": 5.242448428114381,
"density_atomic": 0.024766203611363877,
"volume": 1534.349010300628,
"volume_molar": 24.31596240788703,
"formula_full": "K16 Tl20 Zn2",
"formula_reduced": "K8Tl10Zn",
"formula_anonymous": "AB8C10",
"formation_energy": -0.146414758947368,
"spacegroup": 126
},
{
"id": "oqmd-651548",
"created_at": "2022-09-04T15:33:31.558044Z",
"updated_at": "2022-09-04T15:33:31.558073Z",
"structure_string": "Cu6 Hg18 As12 Br18\n1.0\n0.000000 9.522219 0.000000\n-7.140840 -4.761109 -10.478305\n-8.212392 -4.761109 10.488455\nAs Br Cu Hg\n12 18 6 18\ndirect\n0.249105 0.184353 0.048843 As\n0.595990 0.850647 0.050390 As\n0.925813 0.513413 0.052312 As\n0.860087 0.986586 0.447688 As\n0.194953 0.649353 0.449610 As\n0.515908 0.315646 0.451156 As\n0.484092 0.684353 0.548844 As\n0.805048 0.350648 0.550390 As\n0.139913 0.013414 0.552312 As\n0.074187 0.486586 0.947688 As\n0.404010 0.149353 0.949609 As\n0.750894 0.815646 0.951156 As\n0.499999 0.500000 0.000000 Br\n0.872591 0.192847 0.084877 Br\n0.382197 0.786476 0.238818 Br\n0.381159 0.488363 0.245827 Br\n0.748570 0.404202 0.249906 Br\n0.594462 0.095797 0.250094 Br\n0.146969 0.011637 0.254173 Br\n0.856903 0.713524 0.261182 Br\n0.094867 0.307153 0.415123 Br\n0.500000 0.000000 0.500000 Br\n0.905133 0.692847 0.584877 Br\n0.143097 0.286476 0.738819 Br\n0.853031 0.988363 0.745826 Br\n0.405538 0.904202 0.749906 Br\n0.251429 0.595798 0.750094 Br\n0.618841 0.511636 0.754173 Br\n0.617803 0.213524 0.761181 Br\n0.127409 0.807153 0.915123 Br\n0.617995 0.543737 0.207052 Cu\n0.860062 0.250000 0.250000 Cu\n0.367206 0.956263 0.292947 Cu\n0.632794 0.043737 0.707052 Cu\n0.139939 0.750000 0.750000 Cu\n0.382004 0.456263 0.792948 Cu\n0.000000 0.000000 0.000000 Hg\n0.500000 0.000000 0.000000 Hg\n0.838908 0.664535 0.001358 Hg\n0.332102 0.672114 0.002382 Hg\n0.786908 0.911259 0.249164 Hg\n0.426439 0.250000 0.250000 Hg\n0.126484 0.588740 0.250836 Hg\n0.157605 0.827885 0.497618 Hg\n0.673015 0.835466 0.498642 Hg\n0.000000 0.500000 0.500000 Hg\n0.500000 0.500000 0.500000 Hg\n0.326985 0.164534 0.501358 Hg\n0.842395 0.172115 0.502382 Hg\n0.873515 0.411260 0.749164 Hg\n0.573561 0.750000 0.750000 Hg\n0.213092 0.088740 0.750836 Hg\n0.667898 0.327885 0.997618 Hg\n0.161092 0.335466 0.998642 Hg\n",
"nsites": 54,
"nelements": 4,
"elements": [
"As",
"Br",
"Cu",
"Hg"
],
"chemical_system": "As-Br-Cu-Hg",
"density": 6.857647390511182,
"density_atomic": 0.03523458228278388,
"volume": 1532.585218879838,
"volume_molar": 17.091562805166287,
"formula_full": "Cu6 Hg18 As12 Br18",
"formula_reduced": "CuHg3As2Br3",
"formula_anonymous": "AB2C3D3",
"formation_energy": -0.35493015060885,
"spacegroup": 15
},
{
"id": "oqmd-1054547",
"created_at": "2022-09-04T15:35:38.854980Z",
"updated_at": "2022-09-04T15:35:38.855008Z",
"structure_string": "Na24 Sn8 S28\n1.0\n9.136653 0.000000 0.000000\n0.000000 12.135724 0.000000\n0.000000 0.000000 13.815595\nNa S Sn\n24 28 8\ndirect\n0.258034 0.656115 0.046113 Na\n0.910207 0.422068 0.104624 Na\n0.431030 0.322652 0.114612 Na\n0.996147 0.851107 0.148636 Na\n0.726007 0.102708 0.154543 Na\n0.711074 0.641350 0.163171 Na\n0.288926 0.141349 0.336828 Na\n0.273993 0.602708 0.345457 Na\n0.003854 0.351107 0.351364 Na\n0.568970 0.822653 0.385388 Na\n0.089793 0.922068 0.395377 Na\n0.741966 0.156115 0.453886 Na\n0.241966 0.343885 0.546113 Na\n0.589793 0.577933 0.604623 Na\n0.068971 0.677347 0.614611 Na\n0.503853 0.148893 0.648637 Na\n0.773993 0.897293 0.654542 Na\n0.788927 0.358651 0.663172 Na\n0.211074 0.858651 0.836828 Na\n0.226007 0.397292 0.845458 Na\n0.496147 0.648893 0.851364 Na\n0.931030 0.177347 0.885389 Na\n0.410207 0.077933 0.895377 Na\n0.758035 0.843885 0.953887 Na\n0.542746 0.516869 0.029370 S\n0.140611 0.291392 0.030658 S\n0.948849 0.657471 0.032059 S\n0.394129 0.084269 0.144405 S\n0.689390 0.873293 0.197968 S\n0.265815 0.786214 0.227064 S\n0.007001 0.075683 0.240201 S\n0.992998 0.575683 0.259798 S\n0.734185 0.286213 0.272936 S\n0.310610 0.373292 0.302033 S\n0.605871 0.584270 0.355595 S\n0.051152 0.157471 0.467940 S\n0.859390 0.791393 0.469343 S\n0.457254 0.016868 0.470630 S\n0.957254 0.483131 0.529369 S\n0.359390 0.708608 0.530657 S\n0.551153 0.342529 0.532060 S\n0.105870 0.915730 0.644405 S\n0.810611 0.126708 0.697968 S\n0.234185 0.213787 0.727065 S\n0.492998 0.924317 0.740202 S\n0.507001 0.424316 0.759799 S\n0.765814 0.713787 0.772935 S\n0.189390 0.626708 0.802033 S\n0.894129 0.415730 0.855595 S\n0.448848 0.842530 0.967940 S\n0.640610 0.208607 0.969343 S\n0.042747 0.983132 0.970631 S\n0.132833 0.108219 0.092868 Sn\n0.444923 0.884372 0.136966 Sn\n0.555077 0.384373 0.363034 Sn\n0.867168 0.608219 0.407131 Sn\n0.367167 0.891781 0.592868 Sn\n0.055077 0.115628 0.636966 Sn\n0.944924 0.615627 0.863034 Sn\n0.632833 0.391781 0.907132 Sn\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Na",
"S",
"Sn"
],
"chemical_system": "Na-S-Sn",
"density": 2.600776265608923,
"density_atomic": 0.03916776900209382,
"volume": 1531.8717794927898,
"volume_molar": 15.375245803962102,
"formula_full": "Na24 Sn8 S28",
"formula_reduced": "Na6Sn2S7",
"formula_anonymous": "A2B6C7",
"formation_energy": -1.07031090596039,
"spacegroup": 19
},
{
"id": "oqmd-1910",
"created_at": "2022-09-04T14:48:57.406739Z",
"updated_at": "2022-09-04T14:48:57.406773Z",
"structure_string": "In12 Te30\n1.0\n0.000000 4.372487 0.000000\n-8.447666 -2.186243 -0.007254\n1.131428 -2.186243 41.433779\nIn Te\n12 30\ndirect\n0.115786 0.068399 0.056136 In\n0.529738 0.839415 0.110868 In\n0.042128 0.627465 0.221847 In\n0.692815 0.872535 0.278153 In\n0.079453 0.660585 0.389131 In\n0.491251 0.431601 0.443864 In\n0.508748 0.568398 0.556136 In\n0.920547 0.339415 0.610869 In\n0.307185 0.127466 0.721847 In\n0.957872 0.372535 0.778153 In\n0.470262 0.160585 0.889131 In\n0.884214 0.931601 0.943864 In\n0.234469 0.372206 0.032159 Te\n0.500948 0.858496 0.040708 Te\n0.821896 0.452207 0.081540 Te\n0.141026 0.050131 0.126032 Te\n0.364401 0.528826 0.131338 Te\n0.845960 0.314385 0.200055 Te\n0.637015 0.836185 0.208039 Te\n0.370355 0.250000 0.250000 Te\n0.092792 0.663816 0.291961 Te\n0.831521 0.185615 0.299945 Te\n0.204235 0.971173 0.368662 Te\n0.464864 0.449870 0.373968 Te\n0.788149 0.047792 0.418460 Te\n0.101742 0.641503 0.459292 Te\n0.330104 0.127794 0.467841 Te\n0.669897 0.872206 0.532159 Te\n0.898258 0.358497 0.540708 Te\n0.211851 0.952207 0.581540 Te\n0.535136 0.550129 0.626032 Te\n0.795765 0.028827 0.631338 Te\n0.168479 0.814385 0.700055 Te\n0.907209 0.336185 0.708039 Te\n0.629645 0.750000 0.750000 Te\n0.362986 0.163815 0.791961 Te\n0.154040 0.685615 0.799945 Te\n0.635599 0.471174 0.868662 Te\n0.858974 0.949870 0.873968 Te\n0.178103 0.547792 0.918460 Te\n0.499052 0.141504 0.959292 Te\n0.765532 0.627794 0.967841 Te\n",
"nsites": 42,
"nelements": 2,
"elements": [
"In",
"Te"
],
"chemical_system": "In-Te",
"density": 5.64843698653767,
"density_atomic": 0.02744351068083,
"volume": 1530.4164430149997,
"volume_molar": 21.94376962203535,
"formula_full": "In12 Te30",
"formula_reduced": "In2Te5",
"formula_anonymous": "A2B5",
"formation_energy": -0.218627508571427,
"spacegroup": 15
}
]
}