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=density&page=86",
"previous": "https://simmate.org/third-parties/OqmdStructure/?format=api&ordering=density&page=84",
"results": [
{
"id": "oqmd-1239804",
"created_at": "2022-09-04T15:40:50.377009Z",
"updated_at": "2022-09-04T15:40:50.377028Z",
"structure_string": "Na4 Pd2\n1.0\n4.300227 2.482737 7.022242\n-4.300227 2.482737 7.022242\n0.000000 -4.965475 7.022242\nNa Pd\n4 2\ndirect\n0.625000 0.625000 0.125000 Na\n0.625000 0.125000 0.625000 Na\n0.125000 0.625000 0.625000 Na\n0.625000 0.625000 0.625000 Na\n0.500000 0.500000 0.500000 Pd\n0.750001 0.750001 0.750001 Pd\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Na",
"Pd"
],
"chemical_system": "Na-Pd",
"density": 1.1251580876451555,
"density_atomic": 0.013338348227462904,
"volume": 449.83081095801197,
"volume_molar": 45.14907436290164,
"formula_full": "Na4 Pd2",
"formula_reduced": "Na2Pd",
"formula_anonymous": "AB2",
"formation_energy": 0.355229132765568,
"spacegroup": 227
},
{
"id": "oqmd-20671",
"created_at": "2022-09-04T15:15:46.225154Z",
"updated_at": "2022-09-04T15:15:46.225189Z",
"structure_string": "Ca2 B4 H16\n1.0\n5.723424 0.000000 0.000000\n0.000000 5.723424 0.000000\n-2.861712 -2.861712 6.282740\nB Ca H\n4 2 16\ndirect\n0.020220 0.520220 0.040441 B\n0.229780 0.229780 0.459559 B\n0.770220 0.770220 0.540441 B\n0.479780 0.979780 0.959561 B\n0.000000 0.000000 0.000000 Ca\n0.250000 0.750000 0.500000 Ca\n0.413985 0.158015 0.073466 H\n0.659481 0.915450 0.073466 H\n0.212747 0.464767 0.150735 H\n0.937988 0.685969 0.150735 H\n0.037253 0.064031 0.349265 H\n0.312012 0.285234 0.349265 H\n0.590517 0.591982 0.426532 H\n0.836014 0.834548 0.426532 H\n0.408015 0.163985 0.573466 H\n0.165451 0.409481 0.573466 H\n0.935969 0.687986 0.650735 H\n0.714767 0.962748 0.650735 H\n0.535234 0.062014 0.849265 H\n0.314031 0.787251 0.849265 H\n0.841982 0.340518 0.926532 H\n0.084550 0.586014 0.926532 H\n",
"nsites": 22,
"nelements": 3,
"elements": [
"B",
"Ca",
"H"
],
"chemical_system": "B-Ca-H",
"density": 1.1257619099494613,
"density_atomic": 0.10689607340534775,
"volume": 205.80737251757083,
"volume_molar": 5.6336407579389425,
"formula_full": "Ca2 B4 H16",
"formula_reduced": "Ca(BH4)2",
"formula_anonymous": "AB2C8",
"formation_energy": -0.338160541133946,
"spacegroup": 122
},
{
"id": "oqmd-25758",
"created_at": "2022-09-04T14:49:10.399026Z",
"updated_at": "2022-09-04T14:49:10.399054Z",
"structure_string": "Li4 Ca2\n1.0\n4.299107 -4.299107 0.000000\n-4.299107 0.000000 -4.299107\n4.299107 4.299107 0.000000\nCa Li\n2 4\ndirect\n0.000000 0.000000 0.000000 Ca\n0.749999 0.499999 0.250000 Ca\n0.375000 0.750000 0.124999 Li\n0.875000 0.250001 0.625000 Li\n0.375000 0.250001 0.625001 Li\n0.375000 0.750000 0.625001 Li\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Ca",
"Li"
],
"chemical_system": "Ca-Li",
"density": 1.1276810316935344,
"density_atomic": 0.037756044704896186,
"volume": 158.91495115275998,
"volume_molar": 15.950136745174083,
"formula_full": "Li4 Ca2",
"formula_reduced": "Li2Ca",
"formula_anonymous": "AB2",
"formation_energy": -0.0217500066666669,
"spacegroup": 227
},
{
"id": "oqmd-1223974",
"created_at": "2022-09-04T15:39:20.636183Z",
"updated_at": "2022-09-04T15:39:20.636211Z",
"structure_string": "Rb1 Sr1\n1.0\n0.000000 5.032282 5.032282\n5.032282 0.000000 5.032282\n5.032282 5.032282 0.000000\nRb Sr\n1 1\ndirect\n0.000000 0.000000 0.000000 Rb\n0.250000 0.250000 0.250000 Sr\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Rb",
"Sr"
],
"chemical_system": "Rb-Sr",
"density": 1.1276923885790506,
"density_atomic": 0.007847025960640236,
"volume": 254.8736311096415,
"volume_molar": 76.7442441277288,
"formula_full": "Rb1 Sr1",
"formula_reduced": "RbSr",
"formula_anonymous": "AB",
"formation_energy": 0.73417782,
"spacegroup": 216
},
{
"id": "oqmd-1435705",
"created_at": "2022-09-04T15:49:11.258585Z",
"updated_at": "2022-09-04T15:49:11.258610Z",
"structure_string": "K5 Sc1\n1.0\n7.586693 0.000000 0.000000\n-3.793347 6.570269 0.000000\n0.000000 0.000000 7.101799\nK Sc\n5 1\ndirect\n0.682844 0.000000 0.000000 K\n0.317156 0.317156 0.000000 K\n0.000000 0.682844 0.000000 K\n0.666667 0.333333 0.500000 K\n0.333333 0.666667 0.500000 K\n0.000000 0.000000 0.500000 Sc\n",
"nsites": 6,
"nelements": 2,
"elements": [
"K",
"Sc"
],
"chemical_system": "K-Sc",
"density": 1.127885898243566,
"density_atomic": 0.01694912227075015,
"volume": 354.0006322542416,
"volume_molar": 35.53069394273399,
"formula_full": "K5 Sc1",
"formula_reduced": "K5Sc",
"formula_anonymous": "AB5",
"formation_energy": 0.409332271666667,
"spacegroup": 189
},
{
"id": "oqmd-1218325",
"created_at": "2022-09-04T15:39:07.787903Z",
"updated_at": "2022-09-04T15:39:07.787931Z",
"structure_string": "Na1 Al1\n1.0\n0.000000 3.325114 3.325114\n3.325114 0.000000 3.325114\n3.325114 3.325114 0.000000\nAl Na\n1 1\ndirect\n0.000000 0.000000 0.000000 Al\n0.249999 0.249999 0.249999 Na\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Al",
"Na"
],
"chemical_system": "Al-Na",
"density": 1.1285484264940406,
"density_atomic": 0.02720071885047598,
"volume": 73.52746855677317,
"volume_molar": 22.13963826876811,
"formula_full": "Na1 Al1",
"formula_reduced": "NaAl",
"formula_anonymous": "AB",
"formation_energy": 0.972232259574176,
"spacegroup": 216
},
{
"id": "oqmd-24103",
"created_at": "2022-09-04T14:49:19.445915Z",
"updated_at": "2022-09-04T14:49:19.445941Z",
"structure_string": "B80 H104\n1.0\n10.178597 0.000000 0.000000\n0.000000 10.088842 0.000000\n0.000000 0.000000 13.888458\nB H\n80 104\ndirect\n0.058448 0.284391 0.004809 B\n0.441552 0.784392 0.004809 B\n0.699809 0.092913 0.019686 B\n0.800193 0.592913 0.019686 B\n0.534453 0.054279 0.039380 B\n0.965547 0.554278 0.039380 B\n0.437634 0.185789 0.085484 B\n0.062366 0.685790 0.085484 B\n0.523203 0.332087 0.086991 B\n0.976797 0.832086 0.086991 B\n0.844887 0.499041 0.122702 B\n0.655114 0.999041 0.122702 B\n0.781234 0.110852 0.131650 B\n0.718765 0.610852 0.131650 B\n0.507711 0.069843 0.165190 B\n0.992289 0.569843 0.165190 B\n0.513217 0.238333 0.194346 B\n0.986782 0.738333 0.194346 B\n0.655563 0.113900 0.219950 B\n0.844438 0.613900 0.219950 B\n0.155563 0.113900 0.280051 B\n0.344437 0.613900 0.280051 B\n0.013218 0.238333 0.305653 B\n0.486782 0.738333 0.305653 B\n0.007711 0.069843 0.334810 B\n0.492288 0.569843 0.334810 B\n0.281234 0.110852 0.368350 B\n0.218766 0.610852 0.368350 B\n0.344886 0.499041 0.377298 B\n0.155113 0.999041 0.377298 B\n0.023203 0.332087 0.413008 B\n0.476798 0.832086 0.413008 B\n0.937633 0.185789 0.414516 B\n0.562366 0.685790 0.414516 B\n0.034454 0.054279 0.460621 B\n0.465546 0.554278 0.460621 B\n0.199807 0.092913 0.480314 B\n0.300192 0.592913 0.480314 B\n0.558447 0.284391 0.495190 B\n0.941552 0.784392 0.495190 B\n0.058448 0.215608 0.504809 B\n0.441552 0.715607 0.504809 B\n0.699809 0.407086 0.519685 B\n0.800193 0.907087 0.519685 B\n0.534453 0.445722 0.539380 B\n0.965547 0.945721 0.539380 B\n0.437634 0.314209 0.585484 B\n0.062366 0.814210 0.585484 B\n0.523203 0.167914 0.586992 B\n0.976797 0.667913 0.586992 B\n0.844887 0.000958 0.622702 B\n0.655114 0.500958 0.622702 B\n0.781234 0.389148 0.631650 B\n0.718765 0.889148 0.631650 B\n0.507711 0.430157 0.665190 B\n0.992289 0.930156 0.665190 B\n0.513217 0.261666 0.694347 B\n0.986782 0.761667 0.694347 B\n0.655563 0.386100 0.719950 B\n0.844438 0.886100 0.719950 B\n0.155563 0.386100 0.780051 B\n0.344437 0.886100 0.780051 B\n0.013218 0.261666 0.805653 B\n0.486782 0.761667 0.805653 B\n0.007711 0.430157 0.834810 B\n0.492288 0.930156 0.834810 B\n0.281234 0.389148 0.868350 B\n0.218766 0.889148 0.868350 B\n0.344886 0.000958 0.877298 B\n0.155113 0.500958 0.877298 B\n0.023203 0.167914 0.913008 B\n0.476798 0.667913 0.913008 B\n0.937633 0.314209 0.914516 B\n0.562366 0.814210 0.914516 B\n0.034454 0.445722 0.960620 B\n0.465546 0.945721 0.960620 B\n0.199807 0.407086 0.980314 B\n0.300192 0.907087 0.980314 B\n0.558447 0.215608 0.995191 B\n0.941552 0.715607 0.995191 B\n0.627405 0.317537 0.029540 H\n0.872596 0.817538 0.029540 H\n0.260362 0.445566 0.048302 H\n0.239638 0.945565 0.048302 H\n0.772806 0.190586 0.055098 H\n0.727194 0.690586 0.055098 H\n0.321653 0.186236 0.072925 H\n0.178346 0.686235 0.072925 H\n0.484783 0.442328 0.076196 H\n0.015217 0.942328 0.076196 H\n0.041264 0.255094 0.086972 H\n0.458735 0.755094 0.086972 H\n0.824188 0.382871 0.131957 H\n0.675811 0.882871 0.131957 H\n0.895063 0.095176 0.145363 H\n0.604936 0.595175 0.145363 H\n0.596838 0.331846 0.167251 H\n0.903164 0.831845 0.167251 H\n0.743295 0.204149 0.195039 H\n0.756704 0.704150 0.195039 H\n0.180099 0.089417 0.197905 H\n0.319901 0.589417 0.197905 H\n0.435031 0.003829 0.212544 H\n0.064969 0.503829 0.212544 H\n0.959243 0.285352 0.237840 H\n0.540756 0.785351 0.237840 H\n0.459242 0.285352 0.262160 H\n0.040757 0.785351 0.262160 H\n0.935031 0.003829 0.287455 H\n0.564969 0.503829 0.287455 H\n0.680100 0.089417 0.302095 H\n0.819901 0.589417 0.302095 H\n0.243296 0.204149 0.304961 H\n0.256705 0.704150 0.304961 H\n0.096837 0.331846 0.332748 H\n0.403163 0.831845 0.332748 H\n0.395063 0.095176 0.354637 H\n0.104937 0.595175 0.354637 H\n0.324189 0.382871 0.368042 H\n0.175812 0.882871 0.368042 H\n0.541264 0.255094 0.413029 H\n0.958735 0.755094 0.413029 H\n0.984782 0.442328 0.423804 H\n0.515217 0.942328 0.423804 H\n0.821654 0.186236 0.427074 H\n0.678346 0.686235 0.427074 H\n0.272807 0.190586 0.444903 H\n0.227194 0.690586 0.444903 H\n0.760362 0.445566 0.451697 H\n0.739637 0.945565 0.451697 H\n0.127405 0.317537 0.470461 H\n0.372596 0.817538 0.470461 H\n0.627405 0.182462 0.529539 H\n0.872596 0.682463 0.529539 H\n0.260362 0.054434 0.548302 H\n0.239638 0.554435 0.548302 H\n0.772806 0.309415 0.555098 H\n0.727194 0.809414 0.555098 H\n0.321653 0.313764 0.572925 H\n0.178346 0.813764 0.572925 H\n0.484783 0.057673 0.576196 H\n0.015217 0.557672 0.576196 H\n0.041264 0.244907 0.586972 H\n0.458735 0.744906 0.586972 H\n0.824188 0.117128 0.631958 H\n0.675811 0.617128 0.631958 H\n0.895063 0.404824 0.645363 H\n0.604936 0.904824 0.645363 H\n0.596838 0.168155 0.667252 H\n0.903164 0.668155 0.667252 H\n0.743295 0.295851 0.695039 H\n0.756704 0.795850 0.695039 H\n0.180099 0.410582 0.697905 H\n0.319901 0.910583 0.697905 H\n0.435031 0.496171 0.712544 H\n0.064969 0.996172 0.712544 H\n0.959243 0.214649 0.737839 H\n0.540756 0.714649 0.737839 H\n0.459242 0.214649 0.762160 H\n0.040757 0.714649 0.762160 H\n0.935031 0.496171 0.787456 H\n0.564969 0.996172 0.787456 H\n0.680100 0.410582 0.802096 H\n0.819901 0.910583 0.802096 H\n0.243296 0.295851 0.804961 H\n0.256705 0.795850 0.804961 H\n0.096837 0.168155 0.832748 H\n0.403163 0.668155 0.832748 H\n0.395063 0.404824 0.854636 H\n0.104937 0.904824 0.854636 H\n0.324189 0.117128 0.868043 H\n0.175812 0.617128 0.868043 H\n0.541264 0.244907 0.913028 H\n0.958735 0.744906 0.913028 H\n0.984782 0.057673 0.923803 H\n0.515217 0.557672 0.923803 H\n0.821654 0.313764 0.927075 H\n0.678346 0.813764 0.927075 H\n0.272807 0.309415 0.944902 H\n0.227194 0.809414 0.944902 H\n0.760362 0.054434 0.951698 H\n0.739637 0.554435 0.951698 H\n0.127405 0.182462 0.970461 H\n0.372596 0.682463 0.970461 H\n",
"nsites": 184,
"nelements": 2,
"elements": [
"B",
"H"
],
"chemical_system": "B-H",
"density": 1.1290308335641936,
"density_atomic": 0.12901332041375294,
"volume": 1426.2093201686594,
"volume_molar": 4.667844173521507,
"formula_full": "B80 H104",
"formula_reduced": "B10H13",
"formula_anonymous": "A10B13",
"formation_energy": -0.0721744315062737,
"spacegroup": 61
},
{
"id": "oqmd-1241500",
"created_at": "2022-09-04T15:41:07.623994Z",
"updated_at": "2022-09-04T15:41:07.624023Z",
"structure_string": "S4 Cl2\n1.0\n3.727087 2.151835 6.086308\n-3.727087 2.151835 6.086308\n0.000000 -4.303670 6.086308\nCl S\n2 4\ndirect\n0.125000 0.125000 0.125000 Cl\n0.875000 0.875000 0.875000 Cl\n0.000000 0.000000 0.000000 S\n0.500000 0.000000 0.000000 S\n0.000000 0.500000 0.000000 S\n0.000000 0.000000 0.500000 S\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Cl",
"S"
],
"chemical_system": "Cl-S",
"density": 1.129225364097023,
"density_atomic": 0.020486490951380994,
"volume": 292.87592561553544,
"volume_molar": 29.395667487867403,
"formula_full": "S4 Cl2",
"formula_reduced": "S2Cl",
"formula_anonymous": "AB2",
"formation_energy": 0.911483817118054,
"spacegroup": 227
},
{
"id": "oqmd-5039",
"created_at": "2022-09-04T14:49:19.335997Z",
"updated_at": "2022-09-04T14:49:19.336016Z",
"structure_string": "B56 H80\n1.0\n12.560903 0.000000 0.000000\n0.000000 9.412448 0.000000\n0.000000 0.000000 8.524121\nB H\n56 80\ndirect\n0.002845 0.235109 0.016591 B\n0.845471 0.520239 0.036603 B\n0.307058 0.426372 0.056936 B\n0.967516 0.425561 0.061149 B\n0.446141 0.419604 0.061791 B\n0.890102 0.131790 0.115398 B\n0.746122 0.425202 0.133745 B\n0.631956 0.754037 0.181864 B\n0.944253 0.286578 0.194049 B\n0.482161 0.291950 0.201837 B\n0.805739 0.270279 0.214000 B\n0.869996 0.442665 0.216669 B\n0.259121 0.330814 0.224719 B\n0.378316 0.422001 0.240205 B\n0.621684 0.922001 0.259795 B\n0.740880 0.830815 0.275281 B\n0.130004 0.942664 0.283332 B\n0.194261 0.770278 0.286000 B\n0.517839 0.791949 0.298163 B\n0.055747 0.786579 0.305951 B\n0.368044 0.254036 0.318136 B\n0.253878 0.925202 0.366256 B\n0.109897 0.631790 0.384603 B\n0.553858 0.919603 0.438209 B\n0.032483 0.925562 0.438851 B\n0.692942 0.926372 0.443063 B\n0.154529 0.020239 0.463398 B\n0.997155 0.735108 0.483409 B\n0.497155 0.764891 0.516591 B\n0.654529 0.479761 0.536603 B\n0.192942 0.573628 0.556936 B\n0.532483 0.574439 0.561149 B\n0.053858 0.580395 0.561789 B\n0.609897 0.868210 0.615398 B\n0.753878 0.574797 0.633744 B\n0.868043 0.245964 0.681864 B\n0.555747 0.713422 0.694050 B\n0.017839 0.708051 0.701837 B\n0.694261 0.729722 0.714000 B\n0.630004 0.557334 0.716669 B\n0.240880 0.669186 0.724718 B\n0.121684 0.577999 0.740205 B\n0.878316 0.077999 0.759794 B\n0.759121 0.169186 0.775281 B\n0.369996 0.057335 0.783332 B\n0.305739 0.229721 0.786001 B\n0.982161 0.208051 0.798164 B\n0.444253 0.213422 0.805951 B\n0.131956 0.745963 0.818137 B\n0.246122 0.074797 0.866256 B\n0.390103 0.368209 0.884603 B\n0.946141 0.080397 0.938209 B\n0.467517 0.074439 0.938851 B\n0.807057 0.073627 0.943063 B\n0.345471 0.979761 0.963398 B\n0.502844 0.264892 0.983409 B\n0.840035 0.642702 0.003456 H\n0.255883 0.040974 0.018733 H\n0.251103 0.524419 0.025177 H\n0.500501 0.523102 0.045269 H\n0.094920 0.211865 0.046048 H\n0.631728 0.718913 0.047817 H\n0.042351 0.502918 0.055575 H\n0.407690 0.048182 0.064048 H\n0.243779 0.314360 0.072283 H\n0.730850 0.288275 0.106471 H\n0.116350 0.012852 0.168761 H\n0.239727 0.723513 0.174593 H\n0.663715 0.474446 0.175437 H\n0.612683 0.023456 0.177868 H\n0.998890 0.766172 0.195199 H\n0.907187 0.037115 0.204907 H\n0.823900 0.850133 0.212544 H\n0.436597 0.789996 0.225633 H\n0.435247 0.171413 0.238193 H\n0.282725 0.194047 0.249535 H\n0.717276 0.694046 0.250465 H\n0.564754 0.671414 0.261806 H\n0.563403 0.289996 0.274367 H\n0.176100 0.350133 0.287456 H\n0.092813 0.537114 0.295092 H\n0.001110 0.266172 0.304801 H\n0.387318 0.523457 0.322133 H\n0.336285 0.974446 0.324562 H\n0.760273 0.223514 0.325406 H\n0.883650 0.512853 0.331238 H\n0.269149 0.788274 0.393528 H\n0.756221 0.814361 0.427717 H\n0.592311 0.548182 0.435952 H\n0.957649 0.002917 0.444426 H\n0.368272 0.218914 0.452183 H\n0.905080 0.711866 0.453952 H\n0.499499 0.023101 0.454732 H\n0.748898 0.024420 0.474823 H\n0.744117 0.540974 0.481267 H\n0.159965 0.142701 0.496543 H\n0.659964 0.357298 0.503456 H\n0.244117 0.959026 0.518733 H\n0.248897 0.475581 0.525178 H\n0.999498 0.476898 0.545269 H\n0.405080 0.788134 0.546048 H\n0.868272 0.281086 0.547817 H\n0.457649 0.497082 0.555575 H\n0.092311 0.951819 0.564048 H\n0.256220 0.685640 0.572283 H\n0.769149 0.711726 0.606471 H\n0.383650 0.987147 0.668762 H\n0.260273 0.276487 0.674593 H\n0.836285 0.525554 0.675437 H\n0.887318 0.976543 0.677868 H\n0.501110 0.233828 0.695200 H\n0.592812 0.962886 0.704907 H\n0.676100 0.149866 0.712544 H\n0.063403 0.210004 0.725633 H\n0.064753 0.828586 0.738193 H\n0.217276 0.805954 0.749534 H\n0.782725 0.305953 0.750464 H\n0.935246 0.328585 0.761806 H\n0.936597 0.710004 0.774367 H\n0.323900 0.649867 0.787456 H\n0.407187 0.462885 0.795093 H\n0.498890 0.733827 0.804801 H\n0.112682 0.476543 0.822132 H\n0.163715 0.025553 0.824561 H\n0.739727 0.776488 0.825407 H\n0.616351 0.487147 0.831238 H\n0.230850 0.211726 0.893528 H\n0.743779 0.185639 0.927717 H\n0.907690 0.451819 0.935952 H\n0.542351 0.997082 0.944426 H\n0.131728 0.781086 0.952183 H\n0.594920 0.288134 0.953952 H\n0.000502 0.976899 0.954732 H\n0.751103 0.975580 0.974822 H\n0.755883 0.459026 0.981267 H\n0.340035 0.857299 0.996544 H\n",
"nsites": 136,
"nelements": 2,
"elements": [
"B",
"H"
],
"chemical_system": "B-H",
"density": 1.1304010913308262,
"density_atomic": 0.13494781301835668,
"volume": 1007.7969917267217,
"volume_molar": 4.4625701041785835,
"formula_full": "B56 H80",
"formula_reduced": "B7H10",
"formula_anonymous": "A7B10",
"formation_energy": -0.03824419988775,
"spacegroup": 19
},
{
"id": "oqmd-1215971",
"created_at": "2022-09-04T15:39:06.435265Z",
"updated_at": "2022-09-04T15:39:06.435293Z",
"structure_string": "Na4\n1.0\n5.196531 0.000000 0.000000\n-2.598265 4.500329 0.000000\n0.000000 0.000000 5.776273\nNa\n4\ndirect\n0.000000 0.000000 0.249999 Na\n0.333334 0.666669 0.249999 Na\n0.000000 0.000000 0.750001 Na\n0.666668 0.333333 0.750001 Na\n",
"nsites": 4,
"nelements": 1,
"elements": [
"Na"
],
"chemical_system": "Na",
"density": 1.1304157607603622,
"density_atomic": 0.029611096779888692,
"volume": 135.08449314571575,
"volume_molar": 20.337445805418888,
"formula_full": "Na4",
"formula_reduced": "Na",
"formula_anonymous": "A",
"formation_energy": 0.2544679875,
"spacegroup": 194
},
{
"id": "oqmd-113191",
"created_at": "2022-09-04T15:33:38.974606Z",
"updated_at": "2022-09-04T15:33:38.974633Z",
"structure_string": "Al4 Si4 H44 C12 O4\n1.0\n-0.000000 7.649732 0.000000\n-1.719270 0.000000 9.551738\n9.490583 -3.824865 0.062605\nAl C H O Si\n4 12 44 4 4\ndirect\n0.383206 0.612060 0.010928 Al\n0.627724 0.112060 0.010929 Al\n0.616795 0.387940 0.989071 Al\n0.372277 0.887940 0.989072 Al\n0.899296 0.801685 0.221990 C\n0.322695 0.301685 0.221990 C\n0.988986 0.513612 0.300540 C\n0.311555 0.013612 0.300540 C\n0.704923 0.681902 0.399821 C\n0.694898 0.181902 0.399821 C\n0.295077 0.318099 0.600179 C\n0.305102 0.818098 0.600179 C\n0.688444 0.986389 0.699460 C\n0.011016 0.486389 0.699460 C\n0.100703 0.198316 0.778009 C\n0.677306 0.698316 0.778010 C\n0.849550 0.097598 0.070488 H\n0.220939 0.597598 0.070489 H\n0.661065 0.293756 0.119245 H\n0.458182 0.793757 0.119246 H\n0.952511 0.775327 0.135606 H\n0.183093 0.275327 0.135606 H\n0.795450 0.880865 0.193304 H\n0.397852 0.380865 0.193304 H\n0.044492 0.492104 0.215012 H\n0.170520 0.992104 0.215013 H\n0.937110 0.413731 0.314770 H\n0.377659 0.913731 0.314770 H\n0.019099 0.849434 0.318532 H\n0.299434 0.349434 0.318534 H\n0.778389 0.255754 0.371667 H\n0.593280 0.755754 0.371668 H\n0.292918 0.057604 0.399978 H\n0.107061 0.557604 0.399979 H\n0.771771 0.086215 0.416347 H\n0.644576 0.586215 0.416348 H\n0.315467 0.771401 0.498333 H\n0.182866 0.271401 0.498333 H\n0.817133 0.728599 0.501667 H\n0.684535 0.228598 0.501668 H\n0.228229 0.913783 0.583652 H\n0.355423 0.413784 0.583653 H\n0.892940 0.442396 0.600022 H\n0.707083 0.942397 0.600023 H\n0.221611 0.744246 0.628332 H\n0.406721 0.244246 0.628333 H\n0.700566 0.650565 0.681467 H\n0.980901 0.150567 0.681468 H\n0.062890 0.586269 0.685229 H\n0.622340 0.086269 0.685230 H\n0.829479 0.007897 0.784987 H\n0.955507 0.507897 0.784988 H\n0.602147 0.619135 0.806695 H\n0.204549 0.119135 0.806696 H\n0.047488 0.224673 0.864393 H\n0.816906 0.724672 0.864393 H\n0.338935 0.706244 0.880754 H\n0.541818 0.206244 0.880754 H\n0.779062 0.402403 0.929512 H\n0.150451 0.902403 0.929512 H\n0.481667 0.063521 0.105505 O\n0.623838 0.563520 0.105505 O\n0.376162 0.436480 0.894495 O\n0.518332 0.936480 0.894495 O\n0.453893 0.141428 0.256522 Si\n0.802629 0.641428 0.256522 Si\n0.197372 0.358572 0.743478 Si\n0.546106 0.858572 0.743479 Si\n",
"nsites": 68,
"nelements": 5,
"elements": [
"Al",
"C",
"H",
"O",
"Si"
],
"chemical_system": "Al-C-H-O-Si",
"density": 1.1306750550722702,
"density_atomic": 0.09794269426611822,
"volume": 694.283534974426,
"volume_molar": 6.1486370220093765,
"formula_full": "Al4 Si4 H44 C12 O4",
"formula_reduced": "AlSiH11C3O",
"formula_anonymous": "ABCD3E11",
"formation_energy": -0.457714108964982,
"spacegroup": 15
},
{
"id": "oqmd-108266",
"created_at": "2022-09-04T15:33:30.281833Z",
"updated_at": "2022-09-04T15:33:30.281863Z",
"structure_string": "Ca4 B8 H40 O4\n1.0\n7.950995 0.000000 0.000000\n0.000000 5.713545 0.000000\n0.000000 0.000000 11.350970\nB Ca H O\n8 4 40 4\ndirect\n0.861277 0.750000 0.056653 B\n0.512937 0.250001 0.212999 B\n0.012935 0.250001 0.287001 B\n0.361277 0.750000 0.443347 B\n0.638723 0.250001 0.556653 B\n0.987064 0.750000 0.712999 B\n0.487064 0.750000 0.787001 B\n0.138724 0.250001 0.943347 B\n0.814595 0.250001 0.084271 Ca\n0.314595 0.250001 0.415729 Ca\n0.685405 0.750000 0.584271 Ca\n0.185404 0.750000 0.915729 Ca\n0.172215 0.087321 0.008824 H\n0.172215 0.412681 0.008824 H\n0.009970 0.750000 0.084843 H\n0.416389 0.612347 0.116964 H\n0.416389 0.887652 0.116964 H\n0.776886 0.750000 0.146512 H\n0.570017 0.073595 0.165733 H\n0.570017 0.426404 0.165733 H\n0.062767 0.250001 0.185400 H\n0.359796 0.250001 0.203270 H\n0.859797 0.250001 0.296731 H\n0.562766 0.250001 0.314600 H\n0.070016 0.073595 0.334267 H\n0.070016 0.426404 0.334267 H\n0.276887 0.750000 0.353489 H\n0.916390 0.612347 0.383037 H\n0.916390 0.887652 0.383037 H\n0.509970 0.750000 0.415157 H\n0.672215 0.087321 0.491176 H\n0.672215 0.412681 0.491176 H\n0.327784 0.587320 0.508824 H\n0.327784 0.912680 0.508824 H\n0.490030 0.250001 0.584843 H\n0.083611 0.112347 0.616963 H\n0.083611 0.387652 0.616963 H\n0.723114 0.250001 0.646511 H\n0.929984 0.573597 0.665733 H\n0.929984 0.926404 0.665733 H\n0.437233 0.750000 0.685400 H\n0.140203 0.750000 0.703269 H\n0.640203 0.750000 0.796730 H\n0.937235 0.750000 0.814600 H\n0.429984 0.573597 0.834267 H\n0.429984 0.926404 0.834267 H\n0.223113 0.250001 0.853488 H\n0.583610 0.112347 0.883036 H\n0.583610 0.387652 0.883036 H\n0.990029 0.250001 0.915157 H\n0.827786 0.587320 0.991176 H\n0.827786 0.912680 0.991176 H\n0.364449 0.750000 0.079884 O\n0.864448 0.750000 0.420116 O\n0.135552 0.250001 0.579884 O\n0.635552 0.250001 0.920115 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"B",
"Ca",
"H",
"O"
],
"chemical_system": "B-Ca-H-O",
"density": 1.1306771609958615,
"density_atomic": 0.10859952321041381,
"volume": 515.6560392212666,
"volume_molar": 5.545273664168836,
"formula_full": "Ca4 B8 H40 O4",
"formula_reduced": "CaB2H10O",
"formula_anonymous": "ABC2D10",
"formation_energy": -0.524027523944322,
"spacegroup": 62
}
]
}