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=50",
"previous": "https://simmate.org/third-parties/OqmdStructure/?format=api&ordering=-volume&page=48",
"results": [
{
"id": "oqmd-94213",
"created_at": "2022-09-04T15:33:38.175965Z",
"updated_at": "2022-09-04T15:33:38.175984Z",
"structure_string": "Nd12 Ni12 Sb36\n1.0\n12.642649 0.000000 0.000000\n0.000000 6.264194 0.000000\n0.000000 0.000000 18.469805\nNd Ni Sb\n12 12 36\ndirect\n0.299209 0.472471 0.083706 Nd\n0.700791 0.972470 0.083706 Nd\n0.694720 0.440609 0.250000 Nd\n0.305280 0.940609 0.250000 Nd\n0.299209 0.472471 0.416295 Nd\n0.700791 0.972470 0.416295 Nd\n0.299209 0.027529 0.583706 Nd\n0.700791 0.527530 0.583706 Nd\n0.694720 0.059392 0.750000 Nd\n0.305280 0.559390 0.750000 Nd\n0.299209 0.027529 0.916294 Nd\n0.700791 0.527530 0.916294 Nd\n0.896586 0.250000 0.000000 Ni\n0.103414 0.750001 0.000000 Ni\n0.099707 0.173199 0.175845 Ni\n0.900293 0.673199 0.175845 Ni\n0.099707 0.173199 0.324154 Ni\n0.900293 0.673199 0.324154 Ni\n0.896586 0.250000 0.500000 Ni\n0.103414 0.750001 0.500000 Ni\n0.099707 0.326802 0.675845 Ni\n0.900293 0.826802 0.675845 Ni\n0.099707 0.326802 0.824154 Ni\n0.900293 0.826802 0.824154 Ni\n0.503883 0.250000 0.000000 Sb\n0.496118 0.750001 0.000000 Sb\n0.773779 0.473731 0.084117 Sb\n0.226222 0.973729 0.084117 Sb\n0.026096 0.458527 0.086611 Sb\n0.973904 0.958527 0.086611 Sb\n0.496361 0.204382 0.166053 Sb\n0.503639 0.704383 0.166053 Sb\n0.942545 0.315701 0.250000 Sb\n0.222242 0.445486 0.250000 Sb\n0.057456 0.815701 0.250000 Sb\n0.777758 0.945485 0.250000 Sb\n0.496361 0.204382 0.333947 Sb\n0.503639 0.704383 0.333947 Sb\n0.026096 0.458527 0.413389 Sb\n0.973904 0.958527 0.413389 Sb\n0.773779 0.473731 0.415883 Sb\n0.226222 0.973729 0.415883 Sb\n0.503883 0.250000 0.500000 Sb\n0.496118 0.750001 0.500000 Sb\n0.773779 0.026270 0.584118 Sb\n0.226222 0.526270 0.584118 Sb\n0.026096 0.041474 0.586611 Sb\n0.973904 0.541474 0.586611 Sb\n0.496361 0.295618 0.666053 Sb\n0.503639 0.795617 0.666053 Sb\n0.222242 0.054515 0.750000 Sb\n0.942545 0.184300 0.750000 Sb\n0.777758 0.554515 0.750000 Sb\n0.057456 0.684299 0.750000 Sb\n0.496361 0.295618 0.833947 Sb\n0.503639 0.795617 0.833947 Sb\n0.026096 0.041474 0.913389 Sb\n0.973904 0.541474 0.913389 Sb\n0.773779 0.026270 0.915882 Sb\n0.226222 0.526270 0.915882 Sb\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Nd",
"Ni",
"Sb"
],
"chemical_system": "Nd-Ni-Sb",
"density": 7.7406557455950935,
"density_atomic": 0.04101905588161255,
"volume": 1462.734787781792,
"volume_molar": 14.681324644284466,
"formula_full": "Nd12 Ni12 Sb36",
"formula_reduced": "NdNiSb3",
"formula_anonymous": "ABC3",
"formation_energy": -0.624285716833334,
"spacegroup": 57
},
{
"id": "oqmd-1240405",
"created_at": "2022-09-04T15:40:53.885450Z",
"updated_at": "2022-09-04T15:40:53.885475Z",
"structure_string": "Rb4 Pr2\n1.0\n6.370385 3.677944 10.402795\n-6.370385 3.677944 10.402795\n0.000000 -7.355887 10.402795\nPr Rb\n2 4\ndirect\n0.250000 0.250000 0.250000 Pr\n0.500000 0.500000 0.500000 Pr\n0.375000 0.375000 0.375000 Rb\n0.875000 0.375000 0.375000 Rb\n0.375000 0.875000 0.375000 Rb\n0.375000 0.375000 0.875000 Rb\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Pr",
"Rb"
],
"chemical_system": "Pr-Rb",
"density": 0.7081795756591628,
"density_atomic": 0.004102789227713305,
"volume": 1462.4197508055047,
"volume_molar": 146.7816264925812,
"formula_full": "Rb4 Pr2",
"formula_reduced": "Rb2Pr",
"formula_anonymous": "AB2",
"formation_energy": 1.33690715083333,
"spacegroup": 227
},
{
"id": "oqmd-1240025",
"created_at": "2022-09-04T15:40:55.641002Z",
"updated_at": "2022-09-04T15:40:55.641029Z",
"structure_string": "K4 Dy2\n1.0\n6.370320 3.677906 10.402689\n-6.370320 3.677906 10.402689\n0.000000 -7.355812 10.402689\nDy K\n2 4\ndirect\n0.499999 0.499999 0.499999 Dy\n0.750001 0.750001 0.750001 Dy\n0.624999 0.624999 0.125000 K\n0.624999 0.125000 0.624999 K\n0.125000 0.624999 0.624999 K\n0.624999 0.624999 0.624999 K\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Dy",
"K"
],
"chemical_system": "Dy-K",
"density": 0.5466260307513932,
"density_atomic": 0.004102914916208921,
"volume": 1462.3749511101191,
"volume_molar": 146.7771299913876,
"formula_full": "K4 Dy2",
"formula_reduced": "K2Dy",
"formula_anonymous": "AB2",
"formation_energy": 1.47855273944444,
"spacegroup": 227
},
{
"id": "oqmd-1206374",
"created_at": "2022-09-04T15:40:23.468940Z",
"updated_at": "2022-09-04T15:40:23.468972Z",
"structure_string": "Bi20 Te20 Ir2\n1.0\n8.780047 0.000000 0.000000\n0.000000 12.394673 0.000000\n0.000000 0.000000 13.415322\nBi Ir Te\n20 2 20\ndirect\n0.246347 0.000000 0.000000 Bi\n0.753654 0.000000 0.000000 Bi\n0.000000 0.287639 0.056351 Bi\n0.285033 0.633788 0.083504 Bi\n0.714966 0.633788 0.083504 Bi\n0.499999 0.353308 0.158587 Bi\n0.499999 0.853309 0.341413 Bi\n0.285033 0.133788 0.416496 Bi\n0.714966 0.133788 0.416496 Bi\n0.000000 0.787639 0.443649 Bi\n0.246347 0.500001 0.500000 Bi\n0.753654 0.500001 0.500000 Bi\n0.000000 0.212360 0.556351 Bi\n0.285033 0.866211 0.583504 Bi\n0.714966 0.866211 0.583504 Bi\n0.499999 0.146691 0.658588 Bi\n0.499999 0.646692 0.841413 Bi\n0.285033 0.366212 0.916496 Bi\n0.714966 0.366212 0.916496 Bi\n0.000000 0.712360 0.943650 Bi\n0.499999 0.500001 0.000000 Ir\n0.499999 0.000000 0.500000 Ir\n0.499999 0.855192 0.105131 Te\n0.000000 0.877709 0.119988 Te\n0.000000 0.510599 0.163035 Te\n0.261276 0.174346 0.176756 Te\n0.738724 0.174346 0.176756 Te\n0.261276 0.674345 0.323243 Te\n0.738724 0.674345 0.323243 Te\n0.000000 0.010601 0.336965 Te\n0.000000 0.377708 0.380012 Te\n0.499999 0.355192 0.394868 Te\n0.499999 0.644809 0.605132 Te\n0.000000 0.622291 0.619988 Te\n0.000000 0.989399 0.663035 Te\n0.261276 0.325655 0.676757 Te\n0.738724 0.325655 0.676757 Te\n0.261276 0.825654 0.823242 Te\n0.738724 0.825654 0.823242 Te\n0.000000 0.489400 0.836966 Te\n0.000000 0.122291 0.880013 Te\n0.499999 0.144808 0.894868 Te\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Bi",
"Ir",
"Te"
],
"chemical_system": "Bi-Ir-Te",
"density": 8.093839434940683,
"density_atomic": 0.028768437511774513,
"volume": 1459.9333030446994,
"volume_molar": 20.933152026540277,
"formula_full": "Bi20 Te20 Ir2",
"formula_reduced": "Bi10Te10Ir",
"formula_anonymous": "AB10C10",
"formation_energy": -0.0528620027777767,
"spacegroup": 55
},
{
"id": "oqmd-1206373",
"created_at": "2022-09-04T15:40:25.473541Z",
"updated_at": "2022-09-04T15:40:25.473562Z",
"structure_string": "Bi20 Te20 Ir2\n1.0\n8.772895 0.000000 0.000000\n0.000000 12.406917 0.000000\n0.000000 0.000000 13.411758\nBi Ir Te\n20 2 20\ndirect\n0.247229 0.000000 0.000000 Bi\n0.752771 0.000000 0.000000 Bi\n0.000000 0.284307 0.061249 Bi\n0.283039 0.634316 0.080877 Bi\n0.716959 0.634316 0.080877 Bi\n0.500001 0.355153 0.159724 Bi\n0.500001 0.855153 0.340276 Bi\n0.283039 0.134317 0.419124 Bi\n0.716959 0.134317 0.419124 Bi\n0.000000 0.784307 0.438751 Bi\n0.247229 0.500000 0.499999 Bi\n0.752771 0.500000 0.499999 Bi\n0.000000 0.215692 0.561250 Bi\n0.283039 0.865683 0.580875 Bi\n0.716959 0.865683 0.580875 Bi\n0.500001 0.144847 0.659724 Bi\n0.500001 0.644847 0.840277 Bi\n0.283039 0.365684 0.919124 Bi\n0.716959 0.365684 0.919124 Bi\n0.000000 0.715693 0.938752 Bi\n0.500001 0.500000 0.000000 Ir\n0.500001 0.000000 0.499999 Ir\n0.500001 0.854011 0.103416 Te\n0.000000 0.876513 0.118277 Te\n0.000000 0.510619 0.163154 Te\n0.265316 0.172998 0.179173 Te\n0.734684 0.172998 0.179173 Te\n0.265316 0.672997 0.320827 Te\n0.734684 0.672997 0.320827 Te\n0.000000 0.010619 0.336846 Te\n0.000000 0.376513 0.381723 Te\n0.500001 0.354011 0.396585 Te\n0.500001 0.645989 0.603414 Te\n0.000000 0.623487 0.618276 Te\n0.000000 0.989381 0.663155 Te\n0.265316 0.327002 0.679173 Te\n0.734684 0.327002 0.679173 Te\n0.265316 0.827003 0.820827 Te\n0.734684 0.827003 0.820827 Te\n0.000000 0.489381 0.836845 Te\n0.000000 0.123487 0.881723 Te\n0.500001 0.145989 0.896585 Te\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Bi",
"Ir",
"Te"
],
"chemical_system": "Bi-Ir-Te",
"density": 8.094594234529037,
"density_atomic": 0.02877112034295321,
"volume": 1459.7971681101699,
"volume_molar": 20.931200065259112,
"formula_full": "Bi20 Te20 Ir2",
"formula_reduced": "Bi10Te10Ir",
"formula_anonymous": "AB10C10",
"formation_energy": -0.0522070192063482,
"spacegroup": 55
},
{
"id": "oqmd-651247",
"created_at": "2022-09-04T15:51:35.576876Z",
"updated_at": "2022-09-04T15:51:35.576902Z",
"structure_string": "Cs4 Ag4 Sb16 S28\n1.0\n13.161671 -4.476438 0.000000\n13.161671 4.476438 0.000000\n-1.618943 0.000000 12.376788\nAg Cs S Sb\n4 4 28 16\ndirect\n0.358011 0.157257 0.188626 Ag\n0.842743 0.641989 0.311374 Ag\n0.157257 0.358011 0.688626 Ag\n0.641989 0.842743 0.811374 Ag\n0.000000 0.500000 0.000000 Cs\n0.664360 0.335640 0.250000 Cs\n0.500000 0.000000 0.500000 Cs\n0.335640 0.664360 0.750000 Cs\n0.262361 0.066567 0.026507 S\n0.372941 0.727317 0.048667 S\n0.805396 0.416292 0.068832 S\n0.988389 0.934755 0.110569 S\n0.402903 0.300095 0.130569 S\n0.645212 0.877680 0.195483 S\n0.027545 0.670380 0.206508 S\n0.329620 0.972455 0.293492 S\n0.122320 0.354788 0.304517 S\n0.699905 0.597097 0.369431 S\n0.065245 0.011611 0.389431 S\n0.583708 0.194604 0.431168 S\n0.272683 0.627059 0.451333 S\n0.933433 0.737639 0.473493 S\n0.066567 0.262361 0.526507 S\n0.727317 0.372941 0.548667 S\n0.416292 0.805396 0.568832 S\n0.934755 0.988389 0.610569 S\n0.300095 0.402903 0.630569 S\n0.877680 0.645212 0.695483 S\n0.670380 0.027545 0.706508 S\n0.972455 0.329620 0.793492 S\n0.354788 0.122320 0.804517 S\n0.597097 0.699905 0.869431 S\n0.011611 0.065245 0.889431 S\n0.194604 0.583708 0.931168 S\n0.627059 0.272683 0.951333 S\n0.737639 0.933433 0.973493 S\n0.554960 0.729069 0.062567 Sb\n0.126544 0.018994 0.077150 Sb\n0.214883 0.625877 0.124945 Sb\n0.748749 0.956700 0.176341 Sb\n0.043300 0.251251 0.323659 Sb\n0.374123 0.785117 0.375055 Sb\n0.981006 0.873456 0.422850 Sb\n0.270931 0.445040 0.437433 Sb\n0.729069 0.554960 0.562567 Sb\n0.018994 0.126544 0.577150 Sb\n0.625877 0.214883 0.624945 Sb\n0.956700 0.748749 0.676341 Sb\n0.251251 0.043300 0.823659 Sb\n0.785117 0.374123 0.875055 Sb\n0.873456 0.981006 0.922850 Sb\n0.445040 0.270931 0.937433 Sb\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Ag",
"Cs",
"S",
"Sb"
],
"chemical_system": "Ag-Cs-S-Sb",
"density": 4.336976057020033,
"density_atomic": 0.03565511089601717,
"volume": 1458.416442782923,
"volume_molar": 16.889979048340862,
"formula_full": "Cs4 Ag4 Sb16 S28",
"formula_reduced": "CsAgSb4S7",
"formula_anonymous": "ABC4D7",
"formation_energy": -0.5526353223533457,
"spacegroup": 15
},
{
"id": "oqmd-100581",
"created_at": "2022-09-04T15:33:36.418355Z",
"updated_at": "2022-09-04T15:33:36.418388Z",
"structure_string": "Zn6 Fe4 C24 N24\n1.0\n-12.484919 0.000000 0.000000\n-6.242460 10.812257 0.000000\n6.242460 -3.604085 -10.799501\nC Fe N Zn\n24 4 24 6\ndirect\n0.794200 0.551767 0.041168 C\n0.551767 0.695201 0.041168 C\n0.695201 0.794201 0.041168 C\n0.502908 0.253911 0.158305 C\n0.253910 0.401487 0.158305 C\n0.401487 0.502909 0.158305 C\n0.997091 0.098513 0.341695 C\n0.098513 0.246090 0.341695 C\n0.246090 0.997091 0.341695 C\n0.948234 0.705799 0.458831 C\n0.705799 0.804799 0.458831 C\n0.804799 0.948234 0.458831 C\n0.195202 0.051766 0.541169 C\n0.294201 0.195201 0.541169 C\n0.051767 0.294201 0.541169 C\n0.753910 0.002908 0.658304 C\n0.901487 0.753910 0.658304 C\n0.002908 0.901487 0.658304 C\n0.598513 0.497091 0.841694 C\n0.746090 0.598513 0.841694 C\n0.497091 0.746090 0.841694 C\n0.304800 0.205799 0.958832 C\n0.448234 0.304799 0.958832 C\n0.205799 0.448234 0.958832 C\n0.353961 0.353962 0.061883 Fe\n0.146039 0.146039 0.438117 Fe\n0.853961 0.853961 0.561883 Fe\n0.646039 0.646039 0.938116 Fe\n0.885404 0.496870 0.108424 N\n0.496870 0.726149 0.108424 N\n0.726150 0.885404 0.108424 N\n0.596278 0.186742 0.213093 N\n0.186742 0.430073 0.213093 N\n0.430072 0.596278 0.213093 N\n0.903721 0.069927 0.286907 N\n0.069928 0.313258 0.286907 N\n0.313257 0.903721 0.286907 N\n0.773851 0.003129 0.391576 N\n0.003130 0.614596 0.391576 N\n0.614596 0.773851 0.391576 N\n0.385404 0.226149 0.608423 N\n0.996871 0.385404 0.608423 N\n0.226148 0.996870 0.608423 N\n0.686742 0.096279 0.713093 N\n0.930073 0.686743 0.713093 N\n0.096278 0.930073 0.713093 N\n0.569928 0.403721 0.786907 N\n0.813258 0.569927 0.786907 N\n0.403721 0.813258 0.786907 N\n0.273851 0.114596 0.891576 N\n0.503130 0.273851 0.891576 N\n0.114596 0.503130 0.891576 N\n0.750000 0.038840 0.250000 Zn\n0.038839 0.461161 0.250000 Zn\n0.461161 0.750000 0.250000 Zn\n0.538839 0.250000 0.749999 Zn\n0.961161 0.538839 0.749999 Zn\n0.250000 0.961160 0.749999 Zn\n",
"nsites": 58,
"nelements": 4,
"elements": [
"C",
"Fe",
"N",
"Zn"
],
"chemical_system": "C-Fe-N-Zn",
"density": 1.4127103121454991,
"density_atomic": 0.039785261364343974,
"volume": 1457.826290717303,
"volume_molar": 15.136612286772895,
"formula_full": "Zn6 Fe4 C24 N24",
"formula_reduced": "Zn3Fe2(CN)12",
"formula_anonymous": "A2B3C12D12",
"formation_energy": 0.14601120347855,
"spacegroup": 167
},
{
"id": "oqmd-43304",
"created_at": "2022-09-04T15:33:31.371979Z",
"updated_at": "2022-09-04T15:33:31.372007Z",
"structure_string": "Ba6 Zr12 Be2 Cl36\n1.0\n9.770723 0.000000 0.000000\n4.885362 -8.461694 0.000000\n0.000000 5.641130 -17.628673\nBa Be Cl Zr\n6 2 36 12\ndirect\n0.611376 0.777248 0.165871 Ba\n0.250000 0.500000 0.250000 Ba\n0.888623 0.222753 0.334129 Ba\n0.111376 0.777247 0.665871 Ba\n0.750000 0.500000 0.750000 Ba\n0.388624 0.222752 0.834129 Ba\n0.000000 0.000000 0.000000 Be\n0.499999 0.000000 0.500000 Be\n0.806063 0.431933 0.003014 Cl\n0.428920 0.765017 0.003014 Cl\n0.762004 0.809077 0.003014 Cl\n0.503039 0.130686 0.157880 Cl\n0.972805 0.524157 0.157880 Cl\n0.366276 0.660919 0.157880 Cl\n0.159262 0.096697 0.171999 Cl\n0.744042 0.331260 0.171999 Cl\n0.924698 0.916041 0.171999 Cl\n0.340739 0.083959 0.328001 Cl\n0.575302 0.668740 0.328001 Cl\n0.755958 0.903303 0.328001 Cl\n0.527195 0.339081 0.342120 Cl\n0.996961 0.475844 0.342120 Cl\n0.133724 0.869314 0.342120 Cl\n0.071081 0.190923 0.496986 Cl\n0.693937 0.234983 0.496986 Cl\n0.737996 0.568067 0.496986 Cl\n0.262003 0.431933 0.503014 Cl\n0.306063 0.765018 0.503014 Cl\n0.928919 0.809078 0.503014 Cl\n0.866276 0.130685 0.657880 Cl\n0.003039 0.524156 0.657880 Cl\n0.472806 0.660918 0.657880 Cl\n0.244042 0.096697 0.671999 Cl\n0.424698 0.331260 0.671999 Cl\n0.659261 0.916042 0.671999 Cl\n0.075303 0.083959 0.828001 Cl\n0.255958 0.668740 0.828001 Cl\n0.840739 0.903303 0.828001 Cl\n0.633725 0.339081 0.842120 Cl\n0.027194 0.475844 0.842120 Cl\n0.496961 0.869315 0.842120 Cl\n0.237996 0.190922 0.996986 Cl\n0.571081 0.234982 0.996986 Cl\n0.193936 0.568067 0.996986 Cl\n0.769521 0.067400 0.075619 Zr\n0.991781 0.238699 0.075619 Zr\n0.163078 0.845140 0.075619 Zr\n0.508219 0.154860 0.424381 Zr\n0.730480 0.761301 0.424381 Zr\n0.336921 0.932600 0.424381 Zr\n0.663079 0.067400 0.575619 Zr\n0.269521 0.238698 0.575619 Zr\n0.491781 0.845139 0.575619 Zr\n0.836921 0.154861 0.924381 Zr\n0.008219 0.761302 0.924381 Zr\n0.230480 0.932600 0.924381 Zr\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Ba",
"Be",
"Cl",
"Zr"
],
"chemical_system": "Ba-Be-Cl-Zr",
"density": 3.6606128517307,
"density_atomic": 0.038422391061773864,
"volume": 1457.4834738932727,
"volume_molar": 15.673518991355488,
"formula_full": "Ba6 Zr12 Be2 Cl36",
"formula_reduced": "Ba3Zr6BeCl18",
"formula_anonymous": "AB3C6D18",
"formation_energy": -2.12874032343372,
"spacegroup": 167
},
{
"id": "oqmd-124043",
"created_at": "2022-09-04T15:33:34.839785Z",
"updated_at": "2022-09-04T15:33:34.839810Z",
"structure_string": "Na4 Nd4 Ga16 Se32\n1.0\n10.655862 0.000000 6.416517\n-10.655862 0.000000 6.416517\n0.000000 -10.653729 -6.416517\nGa Na Nd Se\n16 4 4 32\ndirect\n0.131664 0.136825 0.020442 Ga\n0.388778 0.883617 0.020442 Ga\n0.971291 0.469468 0.109727 Ga\n0.638435 0.640259 0.109727 Ga\n0.530532 0.028709 0.390274 Ga\n0.359742 0.361565 0.390274 Ga\n0.116383 0.611222 0.479558 Ga\n0.863175 0.868336 0.479558 Ga\n0.136825 0.131664 0.520442 Ga\n0.883617 0.388778 0.520442 Ga\n0.640259 0.638435 0.609726 Ga\n0.469468 0.971292 0.609726 Ga\n0.361565 0.359741 0.890273 Ga\n0.028708 0.530532 0.890273 Ga\n0.611222 0.116383 0.979557 Ga\n0.868336 0.863175 0.979557 Ga\n0.621666 0.378334 0.250000 Na\n0.128334 0.871666 0.250000 Na\n0.871667 0.128334 0.750000 Na\n0.378334 0.621666 0.750000 Na\n0.875000 0.125000 0.250000 Nd\n0.375000 0.625000 0.250000 Nd\n0.625000 0.375000 0.750000 Nd\n0.125000 0.875000 0.750000 Nd\n0.093417 0.418055 0.003958 Se\n0.410541 0.585903 0.003958 Se\n0.909124 0.083682 0.004360 Se\n0.595237 0.920678 0.004360 Se\n0.817588 0.318843 0.169157 Se\n0.851569 0.850313 0.169157 Se\n0.342666 0.348747 0.185243 Se\n0.342577 0.836495 0.185243 Se\n0.651252 0.657333 0.314756 Se\n0.163504 0.657423 0.314756 Se\n0.149686 0.148431 0.330844 Se\n0.681157 0.182413 0.330844 Se\n0.916318 0.090877 0.495641 Se\n0.079322 0.404764 0.495641 Se\n0.414096 0.589459 0.496041 Se\n0.581944 0.906583 0.496041 Se\n0.418056 0.093418 0.503959 Se\n0.585903 0.410541 0.503959 Se\n0.920678 0.595237 0.504360 Se\n0.083682 0.909123 0.504360 Se\n0.318843 0.817587 0.669156 Se\n0.850313 0.851569 0.669156 Se\n0.836496 0.342578 0.685244 Se\n0.348747 0.342666 0.685244 Se\n0.657423 0.163504 0.814757 Se\n0.657334 0.651253 0.814757 Se\n0.148430 0.149686 0.830843 Se\n0.182413 0.681157 0.830843 Se\n0.404763 0.079322 0.995640 Se\n0.090877 0.916318 0.995640 Se\n0.589460 0.414097 0.996042 Se\n0.906583 0.581944 0.996042 Se\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Ga",
"Na",
"Nd",
"Se"
],
"chemical_system": "Ga-Na-Nd-Se",
"density": 4.913932755429147,
"density_atomic": 0.03843867856920701,
"volume": 1456.865898737249,
"volume_molar": 15.66687769757075,
"formula_full": "Na4 Nd4 Ga16 Se32",
"formula_reduced": "NaNd(GaSe2)4",
"formula_anonymous": "ABC4D8",
"formation_energy": -0.928522103989403,
"spacegroup": 70
},
{
"id": "oqmd-19140",
"created_at": "2022-09-04T14:49:13.009355Z",
"updated_at": "2022-09-04T14:49:13.009376Z",
"structure_string": "Ta8 Br40\n1.0\n12.862990 0.000000 0.000000\n0.000000 18.613417 0.000000\n0.000000 0.000000 6.084282\nBr Ta\n40 8\ndirect\n0.203828 0.250000 0.228002 Br\n0.968319 0.150866 0.230992 Br\n0.968319 0.349134 0.230992 Br\n0.955078 0.750000 0.239719 Br\n0.718928 0.651434 0.241979 Br\n0.718928 0.848566 0.241979 Br\n0.209335 0.054801 0.242035 Br\n0.209335 0.445199 0.242035 Br\n0.460098 0.555368 0.243988 Br\n0.460098 0.944632 0.243988 Br\n0.960098 0.555368 0.256010 Br\n0.960098 0.944632 0.256010 Br\n0.709336 0.054801 0.257965 Br\n0.709336 0.445199 0.257965 Br\n0.218928 0.651434 0.258021 Br\n0.218928 0.848566 0.258021 Br\n0.455078 0.750000 0.260282 Br\n0.468319 0.150866 0.269008 Br\n0.468319 0.349134 0.269008 Br\n0.703828 0.250000 0.271999 Br\n0.296171 0.750000 0.728000 Br\n0.531681 0.650866 0.730992 Br\n0.531681 0.849134 0.730992 Br\n0.544922 0.250000 0.739719 Br\n0.781072 0.151434 0.741981 Br\n0.781072 0.348566 0.741981 Br\n0.290664 0.554801 0.742035 Br\n0.290664 0.945199 0.742035 Br\n0.039901 0.055368 0.743989 Br\n0.039901 0.444632 0.743989 Br\n0.539902 0.055368 0.756012 Br\n0.539902 0.444632 0.756012 Br\n0.790665 0.554801 0.757965 Br\n0.790665 0.945199 0.757965 Br\n0.281072 0.151434 0.758019 Br\n0.281072 0.348566 0.758019 Br\n0.044922 0.250000 0.760280 Br\n0.031682 0.650866 0.769009 Br\n0.031682 0.849134 0.769009 Br\n0.796173 0.750000 0.771999 Br\n0.875454 0.638711 0.006139 Ta\n0.875454 0.861289 0.006139 Ta\n0.375455 0.638711 0.493863 Ta\n0.375455 0.861289 0.493863 Ta\n0.624545 0.138711 0.506137 Ta\n0.624545 0.361289 0.506137 Ta\n0.124546 0.138711 0.993863 Ta\n0.124546 0.361289 0.993863 Ta\n",
"nsites": 48,
"nelements": 2,
"elements": [
"Br",
"Ta"
],
"chemical_system": "Br-Ta",
"density": 5.293463266418225,
"density_atomic": 0.032950640689310445,
"volume": 1456.7243305703532,
"volume_molar": 18.276247848357166,
"formula_full": "Ta8 Br40",
"formula_reduced": "TaBr5",
"formula_anonymous": "AB5",
"formation_energy": -1.1712933213882,
"spacegroup": 62
},
{
"id": "oqmd-1343745",
"created_at": "2022-09-04T15:45:54.188383Z",
"updated_at": "2022-09-04T15:45:54.188412Z",
"structure_string": "Ta8 Cl40\n1.0\n12.862990 0.000000 0.000000\n0.000000 18.613417 0.000000\n0.000000 0.000000 6.084282\nCl Ta\n40 8\ndirect\n0.703828 0.750000 0.228002 Cl\n0.468319 0.650866 0.230991 Cl\n0.468319 0.849134 0.230991 Cl\n0.455078 0.250000 0.239719 Cl\n0.218928 0.151434 0.241979 Cl\n0.218928 0.348566 0.241979 Cl\n0.709336 0.554802 0.242034 Cl\n0.709336 0.945198 0.242034 Cl\n0.960099 0.055368 0.243987 Cl\n0.960099 0.444632 0.243987 Cl\n0.460099 0.055368 0.256013 Cl\n0.460099 0.444632 0.256013 Cl\n0.209336 0.554802 0.257966 Cl\n0.209336 0.945198 0.257966 Cl\n0.718928 0.151434 0.258021 Cl\n0.718928 0.348566 0.258021 Cl\n0.955078 0.250000 0.260281 Cl\n0.968319 0.650866 0.269009 Cl\n0.968319 0.849134 0.269009 Cl\n0.203828 0.750000 0.271998 Cl\n0.796172 0.250000 0.728002 Cl\n0.031681 0.150866 0.730991 Cl\n0.031681 0.349134 0.730991 Cl\n0.044922 0.750000 0.739719 Cl\n0.281072 0.651434 0.741979 Cl\n0.281072 0.848566 0.741979 Cl\n0.790664 0.054802 0.742034 Cl\n0.790664 0.445198 0.742034 Cl\n0.539901 0.555368 0.743987 Cl\n0.539901 0.944632 0.743987 Cl\n0.039901 0.555368 0.756013 Cl\n0.039901 0.944632 0.756013 Cl\n0.290664 0.054802 0.757966 Cl\n0.290664 0.445198 0.757966 Cl\n0.781072 0.651434 0.758021 Cl\n0.781072 0.848566 0.758021 Cl\n0.544922 0.750000 0.760281 Cl\n0.531681 0.150866 0.769009 Cl\n0.531681 0.349134 0.769009 Cl\n0.296172 0.250000 0.771998 Cl\n0.375455 0.138711 0.006138 Ta\n0.375455 0.361289 0.006138 Ta\n0.875455 0.138711 0.493862 Ta\n0.875455 0.361289 0.493862 Ta\n0.124545 0.638711 0.506138 Ta\n0.124545 0.861289 0.506138 Ta\n0.624545 0.638711 0.993862 Ta\n0.624545 0.861289 0.993862 Ta\n",
"nsites": 48,
"nelements": 2,
"elements": [
"Cl",
"Ta"
],
"chemical_system": "Cl-Ta",
"density": 3.266652276845844,
"density_atomic": 0.032950640689310445,
"volume": 1456.7243305703532,
"volume_molar": 18.276247848357166,
"formula_full": "Ta8 Cl40",
"formula_reduced": "TaCl5",
"formula_anonymous": "AB5",
"formation_energy": -1.64405479926594,
"spacegroup": 62
},
{
"id": "oqmd-76783",
"created_at": "2022-09-04T15:33:39.544186Z",
"updated_at": "2022-09-04T15:33:39.544215Z",
"structure_string": "Hg36 Cl12 O12\n1.0\n0.000000 9.215875 0.000000\n9.713130 -4.607938 0.073414\n-3.714772 -4.607938 -16.297504\nCl Hg O\n12 36 12\ndirect\n0.358562 0.319393 0.012262 Cl\n0.425740 0.078675 0.155536 Cl\n0.833771 0.890368 0.216355 Cl\n0.227047 0.609632 0.283645 Cl\n0.691528 0.421324 0.344464 Cl\n0.526907 0.180606 0.487738 Cl\n0.473093 0.819394 0.512262 Cl\n0.308472 0.578676 0.655536 Cl\n0.772953 0.390368 0.716355 Cl\n0.166229 0.109633 0.783646 Cl\n0.574260 0.921324 0.844464 Cl\n0.641437 0.680606 0.987738 Cl\n0.851715 0.973537 0.009533 Hg\n0.975685 0.696245 0.026594 Hg\n0.387725 0.840763 0.032166 Hg\n0.400010 0.647697 0.110889 Hg\n0.928669 0.461833 0.134392 Hg\n0.667851 0.480532 0.157570 Hg\n0.785874 0.156126 0.178959 Hg\n0.126673 0.836732 0.179957 Hg\n0.239973 0.337578 0.200380 Hg\n0.202016 0.162423 0.299620 Hg\n0.609982 0.663267 0.320042 Hg\n0.950790 0.343874 0.321042 Hg\n0.529749 0.019468 0.342430 Hg\n0.832444 0.038167 0.365608 Hg\n0.141422 0.852303 0.389111 Hg\n0.014796 0.659236 0.467833 Hg\n0.752846 0.803755 0.473406 Hg\n0.368644 0.526462 0.490467 Hg\n0.631356 0.473537 0.509533 Hg\n0.247154 0.196246 0.526595 Hg\n0.985204 0.340764 0.532167 Hg\n0.858578 0.147697 0.610889 Hg\n0.167556 0.961833 0.634392 Hg\n0.470250 0.980532 0.657570 Hg\n0.049211 0.656127 0.678958 Hg\n0.390018 0.336733 0.679958 Hg\n0.797984 0.837578 0.700380 Hg\n0.760026 0.662422 0.799620 Hg\n0.873327 0.163268 0.820043 Hg\n0.214126 0.843874 0.821041 Hg\n0.332149 0.519468 0.842429 Hg\n0.071330 0.538166 0.865608 Hg\n0.599990 0.352303 0.889110 Hg\n0.612275 0.159236 0.967834 Hg\n0.024315 0.303755 0.973405 Hg\n0.148286 0.026463 0.990467 Hg\n0.681102 0.035868 0.052822 O\n0.113910 0.419605 0.097599 O\n0.490356 0.534853 0.195399 O\n0.260103 0.965146 0.304601 O\n0.096705 0.080395 0.402401 O\n0.092411 0.464131 0.447178 O\n0.907590 0.535869 0.552822 O\n0.903295 0.919605 0.597599 O\n0.739897 0.034854 0.695399 O\n0.509644 0.465148 0.804601 O\n0.886091 0.580395 0.902401 O\n0.318897 0.964131 0.947177 O\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Cl",
"Hg",
"O"
],
"chemical_system": "Cl-Hg-O",
"density": 8.937650747854272,
"density_atomic": 0.041198672064750114,
"volume": 1456.3576201121405,
"volume_molar": 14.617317642023195,
"formula_full": "Hg36 Cl12 O12",
"formula_reduced": "Hg3ClO",
"formula_anonymous": "ABC3",
"formation_energy": -0.46196885361267,
"spacegroup": 15
}
]
}