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=-nsites&page=29",
"previous": "https://simmate.org/third-parties/OqmdStructure/?format=api&ordering=-nsites&page=27",
"results": [
{
"id": "oqmd-689585",
"created_at": "2022-09-04T15:52:21.046568Z",
"updated_at": "2022-09-04T15:52:21.046583Z",
"structure_string": "K8 Te4 H40 O36\n1.0\n7.626222 -3.331328 0.000000\n7.626222 3.331328 0.000000\n-6.992509 0.000000 16.224366\nH K O Te\n40 8 36 4\ndirect\n0.747440 0.868509 0.009272 H\n0.451449 0.698435 0.011754 H\n0.677346 0.389248 0.053936 H\n0.209803 0.194758 0.126553 H\n0.519019 0.901636 0.158516 H\n0.569483 0.627205 0.165478 H\n0.940336 0.338567 0.233190 H\n0.888780 0.888390 0.239610 H\n0.406065 0.033649 0.240382 H\n0.447543 0.762895 0.243583 H\n0.237105 0.552457 0.256417 H\n0.966351 0.593935 0.259618 H\n0.111610 0.111220 0.260390 H\n0.661433 0.059664 0.266810 H\n0.372795 0.430517 0.334522 H\n0.098364 0.480981 0.341484 H\n0.805242 0.790197 0.373447 H\n0.610752 0.322654 0.446064 H\n0.301565 0.548551 0.488246 H\n0.131491 0.252560 0.490728 H\n0.868509 0.747440 0.509272 H\n0.698435 0.451449 0.511754 H\n0.389248 0.677346 0.553936 H\n0.194758 0.209803 0.626553 H\n0.901636 0.519019 0.658516 H\n0.627205 0.569483 0.665478 H\n0.338567 0.940336 0.733190 H\n0.888390 0.888780 0.739610 H\n0.033649 0.406065 0.740382 H\n0.762895 0.447543 0.743583 H\n0.552457 0.237105 0.756417 H\n0.593935 0.966351 0.759618 H\n0.111220 0.111610 0.760390 H\n0.059664 0.661433 0.766810 H\n0.430517 0.372795 0.834522 H\n0.480981 0.098364 0.841484 H\n0.790197 0.805242 0.873447 H\n0.322654 0.610752 0.946064 H\n0.548551 0.301565 0.988246 H\n0.252560 0.131491 0.990728 H\n0.084001 0.900312 0.089464 K\n0.536066 0.277803 0.153113 K\n0.722197 0.463934 0.346887 K\n0.099688 0.915999 0.410536 K\n0.900312 0.084001 0.589464 K\n0.277803 0.536066 0.653113 K\n0.463934 0.722197 0.846887 K\n0.915999 0.099688 0.910536 K\n0.684287 0.256933 0.031286 O\n0.157532 0.504848 0.043765 O\n0.730182 0.879885 0.064348 O\n0.098031 0.244583 0.074031 O\n0.656744 0.632723 0.093667 O\n0.018352 0.625825 0.189012 O\n0.432241 0.052023 0.193294 O\n0.475833 0.643475 0.194551 O\n0.966726 0.198585 0.222850 O\n0.801415 0.033274 0.277150 O\n0.356525 0.524167 0.305449 O\n0.947977 0.567759 0.306706 O\n0.374175 0.981648 0.310988 O\n0.367277 0.343256 0.406333 O\n0.755417 0.901969 0.425969 O\n0.120115 0.269818 0.435652 O\n0.495152 0.842468 0.456235 O\n0.743067 0.315713 0.468714 O\n0.256933 0.684287 0.531286 O\n0.504848 0.157532 0.543765 O\n0.879885 0.730182 0.564348 O\n0.244583 0.098031 0.574031 O\n0.632723 0.656744 0.593667 O\n0.625825 0.018352 0.689012 O\n0.052023 0.432241 0.693294 O\n0.643475 0.475833 0.694551 O\n0.198585 0.966726 0.722850 O\n0.033274 0.801415 0.777150 O\n0.524167 0.356525 0.805449 O\n0.567759 0.947977 0.806706 O\n0.981648 0.374175 0.810988 O\n0.343256 0.367277 0.906333 O\n0.901969 0.755417 0.925969 O\n0.269818 0.120115 0.935652 O\n0.842468 0.495152 0.956235 O\n0.315713 0.743067 0.968714 O\n0.908960 0.569237 0.078259 Te\n0.430763 0.091040 0.421741 Te\n0.569237 0.908960 0.578259 Te\n0.091040 0.430763 0.921741 Te\n",
"nsites": 88,
"nelements": 4,
"elements": [
"H",
"K",
"O",
"Te"
],
"chemical_system": "H-K-O-Te",
"density": 2.899551906204877,
"density_atomic": 0.10674759593442229,
"volume": 824.3745372407318,
"volume_molar": 5.641476707072215,
"formula_full": "K8 Te4 H40 O36",
"formula_reduced": "K2TeH10O9",
"formula_anonymous": "AB2C9D10",
"formation_energy": -1.3325927051401758,
"spacegroup": 15
},
{
"id": "oqmd-686513",
"created_at": "2022-09-04T15:52:21.425246Z",
"updated_at": "2022-09-04T15:52:21.425272Z",
"structure_string": "H48 Ru4 S4 N16 Cl8 O8\n1.0\n13.541715 0.000000 0.000000\n0.000000 7.130393 0.000000\n0.000000 0.000000 8.996752\nCl H N O Ru S\n8 48 16 8 4 4\ndirect\n0.994481 0.750000 0.016276 Cl\n0.652164 0.750000 0.070660 Cl\n0.152164 0.750000 0.429340 Cl\n0.494481 0.750000 0.483724 Cl\n0.505519 0.250000 0.516276 Cl\n0.847836 0.250000 0.570660 Cl\n0.347836 0.250000 0.929340 Cl\n0.005519 0.250000 0.983724 Cl\n0.135787 0.544631 0.057222 H\n0.135787 0.955369 0.057222 H\n0.234865 0.091684 0.068521 H\n0.234865 0.408316 0.068521 H\n0.432192 0.092249 0.131026 H\n0.432192 0.407751 0.131026 H\n0.519002 0.568422 0.156965 H\n0.519002 0.931578 0.156965 H\n0.946054 0.511453 0.204177 H\n0.946054 0.988547 0.204177 H\n0.204544 0.552471 0.207250 H\n0.204544 0.947529 0.207250 H\n0.704544 0.552471 0.292750 H\n0.704544 0.947529 0.292750 H\n0.446054 0.511453 0.295823 H\n0.446054 0.988547 0.295823 H\n0.019002 0.568422 0.343035 H\n0.019002 0.931578 0.343035 H\n0.932192 0.092249 0.368974 H\n0.932192 0.407751 0.368974 H\n0.734865 0.091684 0.431479 H\n0.734865 0.408316 0.431479 H\n0.635787 0.544631 0.442778 H\n0.635787 0.955369 0.442778 H\n0.364213 0.044631 0.557222 H\n0.364213 0.455369 0.557222 H\n0.265135 0.591684 0.568521 H\n0.265135 0.908316 0.568521 H\n0.067808 0.592249 0.631026 H\n0.067808 0.907751 0.631026 H\n0.980998 0.068422 0.656965 H\n0.980998 0.431578 0.656965 H\n0.553946 0.011453 0.704177 H\n0.553946 0.488547 0.704177 H\n0.295456 0.052471 0.707250 H\n0.295456 0.447529 0.707250 H\n0.795456 0.052471 0.792750 H\n0.795456 0.447529 0.792750 H\n0.053946 0.011453 0.795823 H\n0.053946 0.488547 0.795823 H\n0.480998 0.068422 0.843035 H\n0.480998 0.431578 0.843035 H\n0.567808 0.592249 0.868974 H\n0.567808 0.907751 0.868974 H\n0.765135 0.591684 0.931479 H\n0.765135 0.908316 0.931479 H\n0.864213 0.044631 0.942778 H\n0.864213 0.455369 0.942778 H\n0.176540 0.037528 0.128588 N\n0.176540 0.462472 0.128588 N\n0.483357 0.043089 0.206283 N\n0.483357 0.456911 0.206283 N\n0.983357 0.043089 0.293717 N\n0.983357 0.456911 0.293717 N\n0.676540 0.037528 0.371412 N\n0.676540 0.462472 0.371412 N\n0.323460 0.537528 0.628588 N\n0.323460 0.962472 0.628588 N\n0.016643 0.543089 0.706283 N\n0.016643 0.956911 0.706283 N\n0.516643 0.543089 0.793717 N\n0.516643 0.956911 0.793717 N\n0.823460 0.537528 0.871412 N\n0.823460 0.962472 0.871412 N\n0.360024 0.750000 0.069744 O\n0.780090 0.250000 0.104115 O\n0.280090 0.250000 0.395885 O\n0.860024 0.750000 0.430256 O\n0.139976 0.250000 0.569744 O\n0.719910 0.750000 0.604115 O\n0.219910 0.750000 0.895885 O\n0.639976 0.250000 0.930256 O\n0.084967 0.250000 0.220918 Ru\n0.584967 0.250000 0.279082 Ru\n0.415033 0.750000 0.720918 Ru\n0.915033 0.750000 0.779082 Ru\n0.672038 0.250000 0.086329 S\n0.172038 0.250000 0.413671 S\n0.827962 0.750000 0.586329 S\n0.327962 0.750000 0.913671 S\n",
"nsites": 88,
"nelements": 6,
"elements": [
"Cl",
"H",
"N",
"O",
"Ru",
"S"
],
"chemical_system": "Cl-H-N-O-Ru-S",
"density": 2.3256319596947557,
"density_atomic": 0.10130007957791445,
"volume": 868.7061290244618,
"volume_molar": 5.944852940977307,
"formula_full": "H48 Ru4 S4 N16 Cl8 O8",
"formula_reduced": "H12RuSN4(ClO)2",
"formula_anonymous": "ABC2D2E4F12",
"formation_energy": -0.7016466470269652,
"spacegroup": 62
},
{
"id": "oqmd-677259",
"created_at": "2022-09-04T15:52:21.112286Z",
"updated_at": "2022-09-04T15:52:21.112311Z",
"structure_string": "P8 H48 S8 N24\n1.0\n8.931050 0.000000 0.000000\n0.000000 9.314162 0.000000\n0.000000 0.000000 10.208023\nH N P S\n48 24 8 8\ndirect\n0.992633 0.358296 0.003612 H\n0.507367 0.858296 0.003612 H\n0.557852 0.289396 0.075196 H\n0.942148 0.789396 0.075196 H\n0.110674 0.205547 0.153042 H\n0.389326 0.705547 0.153042 H\n0.294719 0.163126 0.161476 H\n0.205281 0.663126 0.161476 H\n0.853872 0.353598 0.216584 H\n0.646128 0.853598 0.216584 H\n0.013719 0.446240 0.248750 H\n0.486281 0.946240 0.248750 H\n0.513719 0.446240 0.251250 H\n0.986281 0.946240 0.251250 H\n0.353872 0.353598 0.283416 H\n0.146128 0.853598 0.283416 H\n0.794719 0.163126 0.338524 H\n0.705281 0.663126 0.338524 H\n0.610674 0.205547 0.346958 H\n0.889326 0.705547 0.346958 H\n0.057852 0.289396 0.424804 H\n0.442148 0.789396 0.424804 H\n0.492633 0.358296 0.496388 H\n0.007367 0.858296 0.496388 H\n0.992633 0.141704 0.503612 H\n0.507367 0.641704 0.503612 H\n0.557852 0.210604 0.575196 H\n0.942148 0.710604 0.575196 H\n0.110674 0.294453 0.653042 H\n0.389326 0.794453 0.653042 H\n0.294719 0.336874 0.661476 H\n0.205281 0.836874 0.661476 H\n0.853872 0.146402 0.716584 H\n0.646128 0.646402 0.716584 H\n0.013719 0.053760 0.748750 H\n0.486281 0.553760 0.748750 H\n0.513719 0.053760 0.751250 H\n0.986281 0.553760 0.751250 H\n0.353872 0.146402 0.783416 H\n0.146128 0.646402 0.783416 H\n0.794719 0.336874 0.838524 H\n0.705281 0.836874 0.838524 H\n0.610674 0.294453 0.846958 H\n0.889326 0.794453 0.846958 H\n0.057852 0.210604 0.924804 H\n0.442148 0.710604 0.924804 H\n0.492633 0.141704 0.996388 H\n0.007367 0.641704 0.996388 H\n0.530990 0.182448 0.084686 N\n0.969010 0.682448 0.084686 N\n0.925585 0.432741 0.184103 N\n0.574415 0.932741 0.184103 N\n0.200677 0.190733 0.213823 N\n0.299323 0.690733 0.213823 N\n0.700677 0.190733 0.286177 N\n0.799323 0.690733 0.286177 N\n0.425585 0.432741 0.315897 N\n0.074415 0.932741 0.315897 N\n0.030990 0.182448 0.415314 N\n0.469010 0.682448 0.415314 N\n0.530990 0.317552 0.584686 N\n0.969010 0.817552 0.584686 N\n0.925585 0.067259 0.684103 N\n0.574415 0.567259 0.684103 N\n0.200677 0.309267 0.713823 N\n0.299323 0.809267 0.713823 N\n0.700677 0.309267 0.786177 N\n0.799323 0.809267 0.786177 N\n0.425585 0.067259 0.815897 N\n0.074415 0.567259 0.815897 N\n0.030990 0.317552 0.915314 N\n0.469010 0.817552 0.915314 N\n0.664888 0.086881 0.156813 P\n0.835112 0.586881 0.156813 P\n0.164888 0.086881 0.343187 P\n0.335112 0.586881 0.343187 P\n0.664888 0.413119 0.656813 P\n0.835112 0.913119 0.656813 P\n0.164888 0.413119 0.843187 P\n0.335112 0.913119 0.843187 P\n0.853359 0.044224 0.065411 S\n0.646641 0.544224 0.065411 S\n0.353359 0.044224 0.434589 S\n0.146641 0.544224 0.434589 S\n0.853359 0.455776 0.565411 S\n0.646641 0.955776 0.565411 S\n0.353359 0.455776 0.934589 S\n0.146641 0.955776 0.934589 S\n",
"nsites": 88,
"nelements": 4,
"elements": [
"H",
"N",
"P",
"S"
],
"chemical_system": "H-N-P-S",
"density": 1.7381634417511767,
"density_atomic": 0.1036322015169002,
"volume": 849.1569098399311,
"volume_molar": 5.811070952707607,
"formula_full": "P8 H48 S8 N24",
"formula_reduced": "PH6SN3",
"formula_anonymous": "ABC3D6",
"formation_energy": -0.4757892974644422,
"spacegroup": 61
},
{
"id": "oqmd-21573",
"created_at": "2022-09-04T14:49:16.100318Z",
"updated_at": "2022-09-04T14:49:16.100336Z",
"structure_string": "K4 Sc4 B16 H64\n1.0\n11.767903 0.000000 0.000000\n0.000000 7.866755 0.000000\n0.000000 0.000000 9.020924\nB H K Sc\n16 64 4 4\ndirect\n0.818382 0.750000 0.022368 B\n0.877381 0.250000 0.078456 B\n0.580212 0.013382 0.178732 B\n0.580212 0.486619 0.178732 B\n0.080212 0.013382 0.321268 B\n0.080212 0.486619 0.321268 B\n0.377380 0.250000 0.421543 B\n0.318382 0.750000 0.477632 B\n0.681618 0.250000 0.522368 B\n0.622620 0.750000 0.578457 B\n0.919787 0.513381 0.678732 B\n0.919787 0.986619 0.678732 B\n0.419788 0.513381 0.821267 B\n0.419788 0.986619 0.821267 B\n0.122619 0.750000 0.921543 B\n0.181619 0.250000 0.977632 B\n0.881195 0.623533 0.019533 H\n0.881195 0.876467 0.019533 H\n0.785107 0.250000 0.023091 H\n0.933851 0.124154 0.041931 H\n0.933851 0.375845 0.041931 H\n0.592517 0.604051 0.095221 H\n0.592517 0.895949 0.095221 H\n0.235296 0.250000 0.095751 H\n0.756764 0.750000 0.128229 H\n0.504312 0.110929 0.134842 H\n0.504312 0.389071 0.134842 H\n0.668777 0.096683 0.190668 H\n0.668777 0.403318 0.190668 H\n0.052556 0.531011 0.194688 H\n0.052556 0.968989 0.194688 H\n0.874227 0.250000 0.215937 H\n0.374227 0.250000 0.284063 H\n0.552555 0.531011 0.305311 H\n0.552555 0.968989 0.305311 H\n0.168778 0.096683 0.309333 H\n0.168778 0.403318 0.309333 H\n0.004313 0.110929 0.365158 H\n0.004313 0.389071 0.365158 H\n0.256764 0.750000 0.371771 H\n0.735296 0.250000 0.404249 H\n0.092516 0.604051 0.404779 H\n0.092516 0.895949 0.404779 H\n0.433850 0.124154 0.458068 H\n0.433850 0.375845 0.458068 H\n0.285108 0.250000 0.476909 H\n0.381196 0.623533 0.480466 H\n0.381196 0.876467 0.480466 H\n0.618804 0.123533 0.519534 H\n0.618804 0.376467 0.519534 H\n0.714892 0.750000 0.523091 H\n0.566149 0.624154 0.541931 H\n0.566149 0.875845 0.541931 H\n0.907484 0.104051 0.595222 H\n0.907484 0.395950 0.595222 H\n0.264705 0.750000 0.595751 H\n0.743237 0.250000 0.628228 H\n0.995688 0.610928 0.634842 H\n0.995688 0.889072 0.634842 H\n0.831223 0.596682 0.690668 H\n0.831223 0.903318 0.690668 H\n0.447445 0.031012 0.694688 H\n0.447445 0.468989 0.694688 H\n0.625773 0.750000 0.715937 H\n0.125773 0.750000 0.784063 H\n0.947445 0.031012 0.805311 H\n0.947445 0.468989 0.805311 H\n0.331223 0.596682 0.809333 H\n0.331223 0.903318 0.809333 H\n0.495687 0.610928 0.865157 H\n0.495687 0.889072 0.865157 H\n0.243236 0.250000 0.871771 H\n0.764704 0.750000 0.904249 H\n0.407483 0.104051 0.904779 H\n0.407483 0.395950 0.904779 H\n0.066149 0.624154 0.958068 H\n0.066149 0.875845 0.958068 H\n0.214893 0.750000 0.976909 H\n0.118805 0.123533 0.980466 H\n0.118805 0.376467 0.980466 H\n0.387481 0.750000 0.137593 K\n0.887480 0.750000 0.362407 K\n0.112520 0.250000 0.637593 K\n0.612519 0.250000 0.862407 K\n0.056422 0.250000 0.172214 Sc\n0.556421 0.250000 0.327786 Sc\n0.443579 0.750000 0.672214 Sc\n0.943578 0.750000 0.827785 Sc\n",
"nsites": 88,
"nelements": 4,
"elements": [
"B",
"H",
"K",
"Sc"
],
"chemical_system": "B-H-K-Sc",
"density": 1.1407460710642712,
"density_atomic": 0.10537484368671761,
"volume": 835.113931572003,
"volume_molar": 5.714970052913194,
"formula_full": "K4 Sc4 B16 H64",
"formula_reduced": "KSc(BH4)4",
"formula_anonymous": "ABC4D16",
"formation_energy": -0.275637504770309,
"spacegroup": 62
},
{
"id": "oqmd-11535",
"created_at": "2022-09-04T15:15:45.929098Z",
"updated_at": "2022-09-04T15:15:45.929122Z",
"structure_string": "S88\n1.0\n15.474359 0.000000 0.000000\n0.000000 8.631248 0.000000\n0.000000 0.000000 18.457757\nS\n88\ndirect\n0.330989 0.155768 0.025241 S\n0.830989 0.844234 0.025241 S\n0.918079 0.338964 0.087987 S\n0.418078 0.661035 0.087987 S\n0.675615 0.422358 0.121742 S\n0.175616 0.577642 0.121742 S\n0.015040 0.206154 0.133295 S\n0.515040 0.793845 0.133295 S\n0.422926 0.446640 0.137688 S\n0.922926 0.553360 0.137688 S\n0.693432 0.045277 0.166580 S\n0.193433 0.954723 0.166580 S\n0.623506 0.242013 0.183514 S\n0.123506 0.757988 0.183514 S\n0.218432 0.405528 0.189326 S\n0.718431 0.594473 0.189326 S\n0.395026 0.050727 0.223959 S\n0.895026 0.949273 0.223959 S\n0.341272 0.465518 0.225261 S\n0.841272 0.534482 0.225261 S\n0.974915 0.141376 0.235143 S\n0.474915 0.858624 0.235143 S\n0.772774 0.001266 0.257305 S\n0.272774 0.998733 0.257305 S\n0.523913 0.491718 0.355774 S\n0.023913 0.508281 0.355774 S\n0.223663 0.357917 0.378517 S\n0.723662 0.642083 0.378517 S\n0.588506 0.027936 0.386560 S\n0.088506 0.972065 0.386560 S\n0.646873 0.445594 0.389243 S\n0.146873 0.554407 0.389243 S\n0.466208 0.085806 0.423737 S\n0.966209 0.914193 0.423737 S\n0.873729 0.267749 0.429797 S\n0.373729 0.732251 0.429797 S\n0.944107 0.464468 0.446185 S\n0.444107 0.535532 0.446185 S\n0.672532 0.054956 0.472422 S\n0.172533 0.945044 0.472422 S\n0.264755 0.291633 0.479827 S\n0.764755 0.708366 0.479827 S\n0.925335 0.087150 0.491798 S\n0.425335 0.912849 0.491798 S\n0.169011 0.155768 0.525241 S\n0.669011 0.844234 0.525241 S\n0.581921 0.338964 0.587987 S\n0.081921 0.661035 0.587987 S\n0.824385 0.422358 0.621742 S\n0.324384 0.577642 0.621742 S\n0.484961 0.206154 0.633295 S\n0.984960 0.793845 0.633295 S\n0.077074 0.446640 0.637688 S\n0.577074 0.553360 0.637688 S\n0.806568 0.045277 0.666580 S\n0.306567 0.954723 0.666580 S\n0.876494 0.242013 0.683514 S\n0.376494 0.757988 0.683514 S\n0.281568 0.405528 0.689326 S\n0.781568 0.594473 0.689326 S\n0.104974 0.050727 0.723960 S\n0.604974 0.949273 0.723960 S\n0.158728 0.465518 0.725261 S\n0.658728 0.534482 0.725261 S\n0.525085 0.141376 0.735143 S\n0.025085 0.858624 0.735143 S\n0.727226 0.001266 0.757305 S\n0.227226 0.998733 0.757305 S\n0.976087 0.491718 0.855774 S\n0.476087 0.508281 0.855774 S\n0.276338 0.357917 0.878517 S\n0.776338 0.642083 0.878517 S\n0.911494 0.027936 0.886560 S\n0.411494 0.972065 0.886560 S\n0.853127 0.445594 0.889243 S\n0.353128 0.554407 0.889243 S\n0.033792 0.085806 0.923737 S\n0.533791 0.914193 0.923737 S\n0.626271 0.267749 0.929797 S\n0.126272 0.732251 0.929797 S\n0.555893 0.464468 0.946185 S\n0.055892 0.535532 0.946185 S\n0.827468 0.054956 0.972422 S\n0.327468 0.945044 0.972422 S\n0.235245 0.291633 0.979827 S\n0.735245 0.708366 0.979827 S\n0.574665 0.087150 0.991798 S\n0.074665 0.912849 0.991798 S\n",
"nsites": 88,
"nelements": 1,
"elements": [
"S"
],
"chemical_system": "S",
"density": 1.900631078093909,
"density_atomic": 0.03569582999865124,
"volume": 2465.2739550621195,
"volume_molar": 16.87071223789318,
"formula_full": "S88",
"formula_reduced": "S",
"formula_anonymous": "A",
"formation_energy": 0.0269516431818193,
"spacegroup": 29
},
{
"id": "oqmd-21077",
"created_at": "2022-09-04T14:49:15.555436Z",
"updated_at": "2022-09-04T14:49:15.555464Z",
"structure_string": "Ca8 B16 H64\n1.0\n7.296577 0.000000 0.000000\n0.000000 12.681449 0.000000\n0.000000 0.000000 8.138290\nB Ca H\n16 8 64\ndirect\n0.522885 0.275991 0.087925 B\n0.977115 0.775991 0.087925 B\n0.322815 0.006103 0.162587 B\n0.177185 0.506103 0.162587 B\n0.822815 0.006103 0.337413 B\n0.677185 0.506103 0.337413 B\n0.022885 0.275991 0.412075 B\n0.477115 0.775991 0.412075 B\n0.522885 0.224009 0.587925 B\n0.977115 0.724009 0.587925 B\n0.322815 0.493897 0.662587 B\n0.177185 0.993897 0.662587 B\n0.822815 0.493897 0.837413 B\n0.677185 0.993897 0.837413 B\n0.022885 0.224009 0.912075 B\n0.477115 0.724009 0.912075 B\n0.859430 0.372657 0.125461 Ca\n0.640570 0.872657 0.125461 Ca\n0.359430 0.372657 0.374539 Ca\n0.140570 0.872657 0.374539 Ca\n0.859430 0.127343 0.625461 Ca\n0.640570 0.627343 0.625461 Ca\n0.359430 0.127343 0.874539 Ca\n0.140570 0.627343 0.874539 Ca\n0.034754 0.228622 0.061706 H\n0.465246 0.728622 0.061706 H\n0.201375 0.046811 0.081720 H\n0.298625 0.546811 0.081720 H\n0.520830 0.371095 0.116236 H\n0.979170 0.871095 0.116236 H\n0.475235 0.041394 0.130987 H\n0.024765 0.541394 0.130987 H\n0.182472 0.410824 0.131159 H\n0.317528 0.910824 0.131159 H\n0.381680 0.235760 0.140270 H\n0.118320 0.735760 0.140270 H\n0.653502 0.231357 0.152420 H\n0.846498 0.731357 0.152420 H\n0.796236 0.025479 0.192502 H\n0.703764 0.525479 0.192502 H\n0.296236 0.025479 0.307498 H\n0.203764 0.525479 0.307498 H\n0.153502 0.231357 0.347580 H\n0.346498 0.731357 0.347580 H\n0.881680 0.235760 0.359730 H\n0.618320 0.735760 0.359730 H\n0.682472 0.410824 0.368841 H\n0.817528 0.910824 0.368841 H\n0.975235 0.041394 0.369013 H\n0.524765 0.541394 0.369013 H\n0.020830 0.371095 0.383764 H\n0.479170 0.871095 0.383764 H\n0.701375 0.046811 0.418280 H\n0.798625 0.546811 0.418280 H\n0.534754 0.228622 0.438294 H\n0.965246 0.728622 0.438294 H\n0.034754 0.271378 0.561706 H\n0.465246 0.771378 0.561706 H\n0.201375 0.453189 0.581720 H\n0.298625 0.953189 0.581720 H\n0.520830 0.128905 0.616236 H\n0.979170 0.628905 0.616236 H\n0.475235 0.458606 0.630987 H\n0.024765 0.958606 0.630987 H\n0.182472 0.089176 0.631159 H\n0.317528 0.589176 0.631159 H\n0.381680 0.264240 0.640270 H\n0.118320 0.764240 0.640270 H\n0.653502 0.268643 0.652420 H\n0.846498 0.768643 0.652420 H\n0.796236 0.474521 0.692502 H\n0.703764 0.974521 0.692502 H\n0.296236 0.474521 0.807498 H\n0.203764 0.974521 0.807498 H\n0.153502 0.268643 0.847580 H\n0.346498 0.768643 0.847580 H\n0.881680 0.264240 0.859730 H\n0.618320 0.764240 0.859730 H\n0.682472 0.089176 0.868841 H\n0.817528 0.589176 0.868841 H\n0.975235 0.458606 0.869013 H\n0.524765 0.958606 0.869013 H\n0.020830 0.128905 0.883764 H\n0.479170 0.628905 0.883764 H\n0.701375 0.453189 0.918280 H\n0.798625 0.953189 0.918280 H\n0.534754 0.271378 0.938294 H\n0.965246 0.771378 0.938294 H\n",
"nsites": 88,
"nelements": 3,
"elements": [
"B",
"Ca",
"H"
],
"chemical_system": "B-Ca-H",
"density": 1.2306831627312542,
"density_atomic": 0.11685881049923919,
"volume": 753.0454881754331,
"volume_molar": 5.153347645994744,
"formula_full": "Ca8 B16 H64",
"formula_reduced": "Ca(BH4)2",
"formula_anonymous": "AB2C8",
"formation_energy": -0.3524363615884912,
"spacegroup": 61
},
{
"id": "oqmd-21063",
"created_at": "2022-09-04T14:49:15.533891Z",
"updated_at": "2022-09-04T14:49:15.533918Z",
"structure_string": "Ca8 Al16 H64\n1.0\n8.598668 0.000000 0.000000\n0.000000 12.731251 0.000000\n0.000000 0.000000 9.237871\nAl Ca H\n16 8 64\ndirect\n0.306256 0.345961 0.109742 Al\n0.193744 0.845961 0.109742 Al\n0.500970 0.070328 0.228949 Al\n0.999030 0.570328 0.228949 Al\n0.000970 0.070328 0.271051 Al\n0.499030 0.570328 0.271051 Al\n0.806256 0.345961 0.390258 Al\n0.693744 0.845961 0.390258 Al\n0.306256 0.154039 0.609742 Al\n0.193744 0.654039 0.609742 Al\n0.500970 0.429672 0.728949 Al\n0.999030 0.929672 0.728949 Al\n0.000970 0.429672 0.771051 Al\n0.499030 0.929672 0.771051 Al\n0.806256 0.154039 0.890258 Al\n0.693744 0.654039 0.890258 Al\n0.720832 0.394677 0.035485 Ca\n0.779168 0.894677 0.035485 Ca\n0.220832 0.394677 0.464515 Ca\n0.279168 0.894677 0.464515 Ca\n0.720832 0.105323 0.535485 Ca\n0.779168 0.605323 0.535485 Ca\n0.220832 0.105323 0.964515 Ca\n0.279168 0.605323 0.964515 Ca\n0.717115 0.219261 0.015453 H\n0.782885 0.719261 0.015453 H\n0.491187 0.341841 0.088380 H\n0.008813 0.841841 0.088380 H\n0.241024 0.466923 0.104631 H\n0.258976 0.966923 0.104631 H\n0.412900 0.145774 0.113439 H\n0.087100 0.645774 0.113439 H\n0.884039 0.033382 0.141603 H\n0.615961 0.533382 0.141603 H\n0.925537 0.468068 0.148846 H\n0.574463 0.968068 0.148846 H\n0.129995 0.140906 0.188551 H\n0.370005 0.640906 0.188551 H\n0.763764 0.303378 0.230973 H\n0.736236 0.803378 0.230973 H\n0.263764 0.303378 0.269027 H\n0.236236 0.803378 0.269027 H\n0.629995 0.140906 0.311449 H\n0.870005 0.640906 0.311449 H\n0.425537 0.468068 0.351154 H\n0.074463 0.968068 0.351154 H\n0.384039 0.033382 0.358397 H\n0.115961 0.533382 0.358397 H\n0.912900 0.145774 0.386561 H\n0.587100 0.645774 0.386561 H\n0.741024 0.466923 0.395369 H\n0.758976 0.966923 0.395369 H\n0.991187 0.341841 0.411620 H\n0.508813 0.841841 0.411620 H\n0.217115 0.219261 0.484547 H\n0.282885 0.719261 0.484547 H\n0.717115 0.280739 0.515453 H\n0.782885 0.780739 0.515453 H\n0.491187 0.158159 0.588380 H\n0.008813 0.658159 0.588380 H\n0.241024 0.033077 0.604631 H\n0.258976 0.533077 0.604631 H\n0.412900 0.354226 0.613439 H\n0.087100 0.854226 0.613439 H\n0.884039 0.466618 0.641603 H\n0.615961 0.966618 0.641603 H\n0.925537 0.031932 0.648846 H\n0.574463 0.531932 0.648846 H\n0.129995 0.359094 0.688551 H\n0.370005 0.859094 0.688551 H\n0.763764 0.196622 0.730973 H\n0.736236 0.696622 0.730973 H\n0.263764 0.196622 0.769027 H\n0.236236 0.696622 0.769027 H\n0.629995 0.359094 0.811449 H\n0.870005 0.859094 0.811449 H\n0.425537 0.031932 0.851154 H\n0.074463 0.531932 0.851154 H\n0.384039 0.466618 0.858397 H\n0.115961 0.966618 0.858397 H\n0.912900 0.354226 0.886561 H\n0.587100 0.854226 0.886561 H\n0.741024 0.033077 0.895369 H\n0.758976 0.533077 0.895369 H\n0.991187 0.158159 0.911620 H\n0.508813 0.658159 0.911620 H\n0.217115 0.280739 0.984547 H\n0.282885 0.780739 0.984547 H\n",
"nsites": 88,
"nelements": 3,
"elements": [
"Al",
"Ca",
"H"
],
"chemical_system": "Al-Ca-H",
"density": 1.3412515168934918,
"density_atomic": 0.08701788380686329,
"volume": 1011.2863718372711,
"volume_molar": 6.9205782725838025,
"formula_full": "Ca8 Al16 H64",
"formula_reduced": "Ca(AlH4)2",
"formula_anonymous": "AB2C8",
"formation_energy": -0.1569322126112182,
"spacegroup": 61
},
{
"id": "oqmd-1103105",
"created_at": "2022-09-04T15:34:59.080395Z",
"updated_at": "2022-09-04T15:34:59.080424Z",
"structure_string": "Tb16 Si16 O56\n1.0\n6.603954 0.000000 0.000000\n-0.000000 6.603954 0.000000\n0.000000 0.000000 24.071794\nO Si Tb\n56 16 16\ndirect\n0.459428 0.227303 0.036708 O\n0.054216 0.830203 0.046873 O\n0.724401 0.596873 0.056357 O\n0.113871 0.410247 0.070018 O\n0.448927 0.855965 0.093748 O\n0.804894 0.184153 0.095544 O\n0.459920 0.498825 0.136655 O\n0.167828 0.092937 0.143365 O\n0.774348 0.776056 0.155265 O\n0.998335 0.439720 0.168217 O\n0.419002 0.892927 0.212489 O\n0.778081 0.132686 0.225805 O\n0.425878 0.326713 0.235913 O\n0.074872 0.723638 0.238109 O\n0.772696 0.459428 0.286708 O\n0.169797 0.054216 0.296873 O\n0.403128 0.724401 0.306357 O\n0.589754 0.113871 0.320018 O\n0.144036 0.448927 0.343748 O\n0.815846 0.804894 0.345544 O\n0.501176 0.459920 0.386655 O\n0.907063 0.167828 0.393365 O\n0.223943 0.774348 0.405265 O\n0.560280 0.998335 0.418217 O\n0.107072 0.419002 0.462489 O\n0.867315 0.778081 0.475805 O\n0.673286 0.425878 0.485914 O\n0.276363 0.074872 0.488109 O\n0.540572 0.772696 0.536708 O\n0.945785 0.169797 0.546873 O\n0.275600 0.403128 0.556357 O\n0.886130 0.589754 0.570018 O\n0.551073 0.144036 0.593748 O\n0.195106 0.815846 0.595544 O\n0.540080 0.501176 0.636655 O\n0.832171 0.907063 0.643365 O\n0.225651 0.223943 0.655264 O\n0.001664 0.560280 0.668217 O\n0.580997 0.107072 0.712489 O\n0.221920 0.867315 0.725805 O\n0.574121 0.673286 0.735914 O\n0.925129 0.276363 0.738109 O\n0.227303 0.540572 0.786708 O\n0.830203 0.945785 0.796873 O\n0.596873 0.275600 0.806357 O\n0.410247 0.886130 0.820018 O\n0.855965 0.551073 0.843748 O\n0.184153 0.195106 0.845544 O\n0.498825 0.540080 0.886655 O\n0.092937 0.832171 0.893365 O\n0.776056 0.225651 0.905264 O\n0.439720 0.001664 0.918217 O\n0.892927 0.580997 0.962489 O\n0.132686 0.221920 0.975805 O\n0.326713 0.574121 0.985914 O\n0.723638 0.925129 0.988109 O\n0.860571 0.741158 0.013590 Si\n0.269092 0.367377 0.017325 Si\n0.606491 0.675541 0.114024 Si\n0.014921 0.266406 0.121163 Si\n0.258842 0.860571 0.263590 Si\n0.632623 0.269092 0.267325 Si\n0.324459 0.606491 0.364024 Si\n0.733595 0.014921 0.371163 Si\n0.139429 0.258842 0.513590 Si\n0.730909 0.632623 0.517325 Si\n0.393508 0.324459 0.614024 Si\n0.985080 0.733595 0.621163 Si\n0.741158 0.139429 0.763590 Si\n0.367377 0.730909 0.767325 Si\n0.675541 0.393508 0.864024 Si\n0.266406 0.985080 0.871163 Si\n0.785741 0.271721 0.001583 Tb\n0.347533 0.911466 0.002932 Tb\n0.139330 0.739254 0.138234 Tb\n0.516551 0.155392 0.147262 Tb\n0.728280 0.785741 0.251583 Tb\n0.088533 0.347533 0.252933 Tb\n0.260747 0.139330 0.388234 Tb\n0.844609 0.516551 0.397262 Tb\n0.214260 0.728280 0.501583 Tb\n0.652467 0.088533 0.502933 Tb\n0.860671 0.260747 0.638234 Tb\n0.483448 0.844609 0.647262 Tb\n0.271721 0.214260 0.751583 Tb\n0.911466 0.652467 0.752932 Tb\n0.739254 0.860671 0.888234 Tb\n0.155392 0.483448 0.897262 Tb\n",
"nsites": 88,
"nelements": 3,
"elements": [
"O",
"Si",
"Tb"
],
"chemical_system": "O-Si-Tb",
"density": 6.1499906345708935,
"density_atomic": 0.08382356646736625,
"volume": 1049.8240973111028,
"volume_molar": 7.184305099144772,
"formula_full": "Tb16 Si16 O56",
"formula_reduced": "Tb2Si2O7",
"formula_anonymous": "A2B2C7",
"formation_energy": -3.35160448970315,
"spacegroup": 76
},
{
"id": "oqmd-688244",
"created_at": "2022-09-04T15:52:21.589375Z",
"updated_at": "2022-09-04T15:52:21.589405Z",
"structure_string": "Ag4 H44 C16 S12 O12\n1.0\n9.491989 0.000000 0.000000\n0.000000 7.415721 0.000000\n-9.052421 0.000000 13.226881\nAg C H O S\n4 16 44 12 12\ndirect\n0.004377 0.684211 0.045169 Ag\n0.995623 0.184211 0.454831 Ag\n0.004377 0.815789 0.545169 Ag\n0.995623 0.315789 0.954831 Ag\n0.613296 0.731131 0.011546 C\n0.397183 0.848179 0.128792 C\n0.383675 0.474634 0.130104 C\n0.944300 0.166890 0.218477 C\n0.055700 0.666890 0.281523 C\n0.616325 0.974634 0.369896 C\n0.602817 0.348179 0.371208 C\n0.386704 0.231131 0.488454 C\n0.613296 0.768869 0.511546 C\n0.397183 0.651821 0.628792 C\n0.383675 0.025366 0.630104 C\n0.944300 0.333110 0.718477 C\n0.055700 0.833110 0.781523 C\n0.616325 0.525366 0.869896 C\n0.602817 0.151821 0.871208 C\n0.386704 0.268869 0.988454 C\n0.519446 0.312056 0.023592 H\n0.379134 0.148127 0.025063 H\n0.333832 0.848471 0.046723 H\n0.672439 0.757903 0.092041 H\n0.365258 0.973015 0.151219 H\n0.356160 0.357502 0.160488 H\n0.830153 0.242091 0.161638 H\n0.521147 0.485676 0.163062 H\n0.536150 0.834444 0.169272 H\n0.975873 0.752855 0.215279 H\n0.910019 0.043710 0.240927 H\n0.089981 0.543710 0.259073 H\n0.024127 0.252855 0.284721 H\n0.463850 0.334444 0.330728 H\n0.478853 0.985676 0.336938 H\n0.169847 0.742091 0.338362 H\n0.643840 0.857502 0.339512 H\n0.634742 0.473015 0.348781 H\n0.327561 0.257903 0.407959 H\n0.666168 0.348471 0.453277 H\n0.620866 0.648127 0.474937 H\n0.480554 0.812056 0.476408 H\n0.519446 0.187944 0.523592 H\n0.379134 0.351873 0.525063 H\n0.333832 0.651529 0.546723 H\n0.672439 0.742097 0.592041 H\n0.365258 0.526985 0.651219 H\n0.356160 0.142498 0.660488 H\n0.830153 0.257909 0.661638 H\n0.521147 0.014324 0.663062 H\n0.536150 0.665556 0.669272 H\n0.975873 0.747145 0.715279 H\n0.910019 0.456290 0.740927 H\n0.089981 0.956290 0.759073 H\n0.024127 0.247145 0.784721 H\n0.463850 0.165556 0.830728 H\n0.478853 0.514324 0.836938 H\n0.169847 0.757909 0.838362 H\n0.643840 0.642498 0.839512 H\n0.634742 0.026985 0.848781 H\n0.327561 0.242097 0.907959 H\n0.666168 0.151529 0.953277 H\n0.620866 0.851873 0.974937 H\n0.480554 0.687944 0.976408 H\n0.944017 0.988360 0.079875 O\n0.098918 0.276466 0.135051 O\n0.216934 0.014699 0.247305 O\n0.783066 0.514699 0.252695 O\n0.901082 0.776466 0.364949 O\n0.055983 0.488360 0.420125 O\n0.944017 0.511640 0.579875 O\n0.098918 0.223534 0.635051 O\n0.216934 0.485301 0.747305 O\n0.783066 0.985301 0.752695 O\n0.901082 0.723534 0.864949 O\n0.055983 0.011640 0.920125 O\n0.732795 0.547832 0.005945 S\n0.316765 0.668231 0.166650 S\n0.060855 0.105754 0.166712 S\n0.939145 0.605754 0.333288 S\n0.683235 0.168231 0.333350 S\n0.267205 0.047832 0.494055 S\n0.732795 0.952168 0.505945 S\n0.316765 0.831769 0.666650 S\n0.060855 0.394246 0.666712 S\n0.939145 0.894246 0.833288 S\n0.683235 0.331769 0.833350 S\n0.267205 0.452168 0.994055 S\n",
"nsites": 88,
"nelements": 5,
"elements": [
"Ag",
"C",
"H",
"O",
"S"
],
"chemical_system": "Ag-C-H-O-S",
"density": 2.22008097929598,
"density_atomic": 0.09451802048727437,
"volume": 931.0393885348886,
"volume_molar": 6.371420739615261,
"formula_full": "Ag4 H44 C16 S12 O12",
"formula_reduced": "AgH11C4(SO)3",
"formula_anonymous": "AB3C3D4E11",
"formation_energy": -0.4420606478955571,
"spacegroup": 14
},
{
"id": "oqmd-711669",
"created_at": "2022-09-04T15:19:36.649844Z",
"updated_at": "2022-09-04T15:19:36.649871Z",
"structure_string": "Ge28 O60\n1.0\n7.394620 0.000000 0.000000\n0.000000 16.766661 0.000000\n0.000000 0.000000 9.653325\nGe O\n28 60\ndirect\n0.713847 0.342765 0.026941 Ge\n0.786151 0.842765 0.026941 Ge\n0.286731 0.340504 0.031536 Ge\n0.213269 0.840504 0.031536 Ge\n0.786452 0.060471 0.248863 Ge\n0.713549 0.560471 0.248863 Ge\n0.000000 0.413536 0.250000 Ge\n0.500000 0.913535 0.250000 Ge\n0.213549 0.060471 0.251136 Ge\n0.286452 0.560471 0.251136 Ge\n0.713269 0.340504 0.468463 Ge\n0.786731 0.840504 0.468463 Ge\n0.286151 0.342765 0.473059 Ge\n0.213849 0.842765 0.473059 Ge\n0.786151 0.157235 0.526941 Ge\n0.713847 0.657235 0.526941 Ge\n0.213269 0.159496 0.531536 Ge\n0.286731 0.659496 0.531536 Ge\n0.713549 0.439529 0.748863 Ge\n0.786452 0.939529 0.748863 Ge\n0.500000 0.086464 0.750000 Ge\n0.000000 0.586464 0.750000 Ge\n0.286452 0.439529 0.751136 Ge\n0.213549 0.939529 0.751136 Ge\n0.786731 0.159496 0.968463 Ge\n0.713269 0.659496 0.968463 Ge\n0.213849 0.157235 0.973059 Ge\n0.286151 0.657235 0.973059 Ge\n0.799111 0.248160 0.065779 O\n0.700889 0.748160 0.065779 O\n0.708721 0.086134 0.083761 O\n0.791279 0.586134 0.083761 O\n0.849342 0.419368 0.094612 O\n0.650658 0.919368 0.094612 O\n0.500971 0.360253 0.100484 O\n0.999029 0.860253 0.100484 O\n0.204231 0.150073 0.155111 O\n0.295769 0.650073 0.155111 O\n0.142439 0.493138 0.166496 O\n0.357561 0.993138 0.166496 O\n0.142508 0.332503 0.174156 O\n0.357492 0.832503 0.174156 O\n0.000000 0.014166 0.250000 O\n0.500000 0.514166 0.250000 O\n0.857492 0.332503 0.325844 O\n0.642508 0.832503 0.325844 O\n0.857561 0.493138 0.333505 O\n0.642439 0.993138 0.333505 O\n0.795769 0.150073 0.344888 O\n0.704231 0.650073 0.344888 O\n0.499029 0.360253 0.399517 O\n0.000971 0.860253 0.399517 O\n0.150658 0.419368 0.405388 O\n0.349342 0.919368 0.405388 O\n0.291279 0.086134 0.416239 O\n0.208721 0.586134 0.416239 O\n0.200889 0.248160 0.434220 O\n0.299111 0.748160 0.434220 O\n0.700889 0.251840 0.565780 O\n0.799111 0.751840 0.565780 O\n0.791279 0.413867 0.583761 O\n0.708721 0.913867 0.583761 O\n0.650658 0.080633 0.594613 O\n0.849342 0.580633 0.594613 O\n0.999029 0.139747 0.600483 O\n0.500971 0.639747 0.600483 O\n0.295769 0.349927 0.655112 O\n0.204231 0.849927 0.655112 O\n0.357561 0.006862 0.666496 O\n0.142439 0.506862 0.666496 O\n0.357492 0.167497 0.674155 O\n0.142508 0.667497 0.674155 O\n0.500000 0.485834 0.750000 O\n0.000000 0.985834 0.750000 O\n0.642508 0.167497 0.825845 O\n0.857492 0.667497 0.825845 O\n0.642439 0.006862 0.833505 O\n0.857561 0.506862 0.833505 O\n0.704231 0.349927 0.844888 O\n0.795769 0.849927 0.844888 O\n0.000971 0.139747 0.899517 O\n0.499029 0.639747 0.899517 O\n0.349342 0.080633 0.905388 O\n0.150658 0.580633 0.905388 O\n0.208721 0.413867 0.916239 O\n0.291279 0.913867 0.916239 O\n0.299111 0.251840 0.934220 O\n0.200889 0.751840 0.934220 O\n",
"nsites": 88,
"nelements": 2,
"elements": [
"Ge",
"O"
],
"chemical_system": "Ge-O",
"density": 4.1537915091698645,
"density_atomic": 0.07352639950249011,
"volume": 1196.8490310343527,
"volume_molar": 8.190446969725546,
"formula_full": "Ge28 O60",
"formula_reduced": "Ge7O15",
"formula_anonymous": "A7B15",
"formation_energy": -1.6383643323037,
"spacegroup": 60
},
{
"id": "oqmd-687197",
"created_at": "2022-09-04T15:52:21.479015Z",
"updated_at": "2022-09-04T15:52:21.479043Z",
"structure_string": "Sb4 H48 C12 N6 Cl18\n1.0\n9.359665 0.000000 0.000000\n0.000000 9.005224 0.000000\n-1.399591 0.000000 14.077790\nC Cl H N Sb\n12 18 48 6 4\ndirect\n0.500980 0.123981 0.055553 C\n0.913617 0.662729 0.133667 C\n0.745718 0.833379 0.204852 C\n0.202397 0.469955 0.301134 C\n0.148505 0.235599 0.381354 C\n0.504949 0.738317 0.404323 C\n0.500980 0.876019 0.555553 C\n0.913617 0.337271 0.633667 C\n0.745718 0.166621 0.704852 C\n0.202397 0.530045 0.801134 C\n0.148505 0.764401 0.881354 C\n0.504949 0.261683 0.904323 C\n0.189576 0.392692 0.051588 Cl\n0.153750 0.009596 0.076154 Cl\n0.887787 0.233239 0.168452 Cl\n0.545280 0.468345 0.224324 Cl\n0.476140 0.101416 0.283036 Cl\n0.125957 0.838131 0.343233 Cl\n0.846836 0.523649 0.394884 Cl\n0.802142 0.034845 0.454912 Cl\n0.540323 0.346499 0.470637 Cl\n0.189576 0.607308 0.551588 Cl\n0.153750 0.990404 0.576154 Cl\n0.887787 0.766761 0.668452 Cl\n0.545280 0.531655 0.724324 Cl\n0.476140 0.898584 0.783036 Cl\n0.125957 0.161869 0.843233 Cl\n0.846836 0.476351 0.894884 Cl\n0.802142 0.965155 0.954912 Cl\n0.540323 0.653501 0.970637 Cl\n0.618198 0.129499 0.067722 H\n0.830590 0.625242 0.078893 H\n0.460773 0.022182 0.085604 H\n0.452500 0.220689 0.086697 H\n0.875829 0.883674 0.098547 H\n0.018908 0.658836 0.106184 H\n0.657536 0.795233 0.153980 H\n0.912644 0.592721 0.196881 H\n0.966390 0.858032 0.206773 H\n0.730961 0.949950 0.223578 H\n0.228193 0.515629 0.233336 H\n0.107750 0.280801 0.238068 H\n0.752920 0.763348 0.268496 H\n0.283208 0.258802 0.274579 H\n0.100941 0.514717 0.321185 H\n0.470571 0.745096 0.328261 H\n0.288267 0.493981 0.357113 H\n0.138481 0.115715 0.369929 H\n0.045938 0.282462 0.398053 H\n0.622017 0.729035 0.416283 H\n0.500735 0.966432 0.418721 H\n0.455838 0.642556 0.436044 H\n0.348089 0.884143 0.437856 H\n0.232414 0.260249 0.438697 H\n0.618198 0.870501 0.567722 H\n0.830590 0.374758 0.578893 H\n0.460773 0.977818 0.585604 H\n0.452500 0.779311 0.586697 H\n0.875829 0.116326 0.598547 H\n0.018908 0.341164 0.606184 H\n0.657536 0.204767 0.653980 H\n0.912644 0.407279 0.696881 H\n0.966390 0.141968 0.706773 H\n0.730961 0.050050 0.723578 H\n0.228193 0.484371 0.733336 H\n0.107750 0.719199 0.738068 H\n0.752920 0.236652 0.768496 H\n0.283208 0.741198 0.774579 H\n0.100941 0.485283 0.821185 H\n0.470571 0.254904 0.828261 H\n0.288267 0.506019 0.857113 H\n0.138481 0.884285 0.869929 H\n0.045938 0.717538 0.898053 H\n0.622017 0.270965 0.916283 H\n0.500735 0.033568 0.918721 H\n0.455838 0.357444 0.936044 H\n0.348089 0.115857 0.937856 H\n0.232414 0.739751 0.938697 H\n0.882128 0.818443 0.160106 N\n0.187816 0.306141 0.292479 N\n0.458957 0.874833 0.451619 N\n0.882128 0.181557 0.660106 N\n0.187816 0.693859 0.792479 N\n0.458957 0.125167 0.951619 N\n0.676495 0.297818 0.335261 Sb\n0.000111 0.793615 0.499852 Sb\n0.676495 0.702182 0.835261 Sb\n0.000111 0.206385 0.999852 Sb\n",
"nsites": 88,
"nelements": 5,
"elements": [
"C",
"Cl",
"H",
"N",
"Sb"
],
"chemical_system": "C-Cl-H-N-Sb",
"density": 1.9616811057273449,
"density_atomic": 0.07416403748271767,
"volume": 1186.55891705608,
"volume_molar": 8.120028202891907,
"formula_full": "Sb4 H48 C12 N6 Cl18",
"formula_reduced": "Sb2H24C6(NCl3)3",
"formula_anonymous": "A2B3C6D9E24",
"formation_energy": -0.5388111278187008,
"spacegroup": 7
},
{
"id": "oqmd-676429",
"created_at": "2022-09-04T15:52:21.374446Z",
"updated_at": "2022-09-04T15:52:21.374467Z",
"structure_string": "Cs4 B24 H32 O28\n1.0\n8.147197 0.000000 0.000000\n0.000000 7.175424 0.000000\n-1.723201 0.000000 12.729783\nB Cs H O\n24 4 32 28\ndirect\n0.607809 0.701731 0.022590 B\n0.708458 0.483353 0.038916 B\n0.401865 0.678722 0.054181 B\n0.563469 0.319643 0.079642 B\n0.372113 0.441697 0.090530 B\n0.568154 0.551124 0.126721 B\n0.431846 0.051124 0.373279 B\n0.627887 0.941697 0.409470 B\n0.436531 0.819643 0.420358 B\n0.598135 0.178722 0.445819 B\n0.291542 0.983353 0.461084 B\n0.392191 0.201731 0.477410 B\n0.607809 0.798269 0.522590 B\n0.708458 0.016647 0.538916 B\n0.401865 0.821278 0.554181 B\n0.563469 0.180357 0.579642 B\n0.372113 0.058303 0.590530 B\n0.568154 0.948876 0.626721 B\n0.431846 0.448876 0.873279 B\n0.627887 0.558303 0.909470 B\n0.436531 0.680357 0.920358 B\n0.598135 0.321278 0.945819 B\n0.291542 0.516647 0.961084 B\n0.392191 0.298269 0.977410 B\n0.035664 0.767804 0.215240 Cs\n0.964336 0.267804 0.284760 Cs\n0.035664 0.732196 0.715240 Cs\n0.964336 0.232196 0.784760 Cs\n0.925735 0.113870 0.009168 H\n0.115692 0.160541 0.026131 H\n0.328856 0.949284 0.055637 H\n0.945340 0.379093 0.060579 H\n0.670460 0.966512 0.087549 H\n0.551973 0.134401 0.198602 H\n0.302584 0.285848 0.206099 H\n0.361970 0.971863 0.218742 H\n0.638030 0.471863 0.281258 H\n0.697416 0.785848 0.293901 H\n0.448027 0.634401 0.301398 H\n0.329540 0.466512 0.412451 H\n0.054660 0.879093 0.439421 H\n0.671144 0.449284 0.444363 H\n0.884308 0.660541 0.473869 H\n0.074265 0.613870 0.490832 H\n0.925735 0.386130 0.509168 H\n0.115692 0.339459 0.526131 H\n0.328856 0.550716 0.555637 H\n0.945340 0.120907 0.560579 H\n0.670460 0.533488 0.587549 H\n0.551973 0.365599 0.698602 H\n0.302584 0.214152 0.706099 H\n0.361970 0.528137 0.718742 H\n0.638030 0.028137 0.781258 H\n0.697416 0.714152 0.793901 H\n0.448027 0.865599 0.801398 H\n0.329540 0.033488 0.912451 H\n0.054660 0.620907 0.939421 H\n0.671144 0.050716 0.944363 H\n0.884308 0.839459 0.973869 H\n0.074265 0.886130 0.990832 H\n0.704373 0.872657 0.035881 O\n0.015906 0.152974 0.062812 O\n0.880500 0.488682 0.077496 O\n0.321253 0.835214 0.099112 O\n0.626531 0.164834 0.146035 O\n0.265636 0.401568 0.167761 O\n0.623459 0.586209 0.237315 O\n0.376541 0.086209 0.262685 O\n0.734364 0.901568 0.332239 O\n0.373469 0.664834 0.353965 O\n0.678747 0.335214 0.400888 O\n0.119500 0.988682 0.422504 O\n0.984094 0.652974 0.437188 O\n0.295627 0.372657 0.464119 O\n0.704373 0.627343 0.535881 O\n0.015906 0.347026 0.562812 O\n0.880500 0.011318 0.577496 O\n0.321253 0.664786 0.599112 O\n0.626531 0.335166 0.646035 O\n0.265636 0.098432 0.667761 O\n0.623459 0.913791 0.737315 O\n0.376541 0.413791 0.762685 O\n0.734364 0.598432 0.832239 O\n0.373469 0.835166 0.853965 O\n0.678747 0.164786 0.900888 O\n0.119500 0.511318 0.922504 O\n0.984094 0.847026 0.937188 O\n0.295627 0.127343 0.964119 O\n",
"nsites": 88,
"nelements": 4,
"elements": [
"B",
"Cs",
"H",
"O"
],
"chemical_system": "B-Cs-H-O",
"density": 2.836796904697917,
"density_atomic": 0.11825128944274874,
"volume": 744.177931713845,
"volume_molar": 5.0926639264391405,
"formula_full": "Cs4 B24 H32 O28",
"formula_reduced": "CsB6H8O7",
"formula_anonymous": "AB6C7D8",
"formation_energy": -1.2755835739147583,
"spacegroup": 14
}
]
}