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=62",
"previous": "https://simmate.org/third-parties/OqmdStructure/?format=api&ordering=-volume&page=60",
"results": [
{
"id": "oqmd-1340151",
"created_at": "2022-09-04T15:46:26.067751Z",
"updated_at": "2022-09-04T15:46:26.067770Z",
"structure_string": "Sr20 Sn20\n1.0\n6.530884 0.000000 0.000000\n0.000000 4.528749 0.000000\n-2.668541 0.000000 46.862706\nSn Sr\n20 20\ndirect\n0.298653 0.000000 0.042184 Sn\n0.033450 0.500000 0.057588 Sn\n0.556731 0.000000 0.142551 Sn\n0.833203 0.500000 0.157687 Sn\n0.358023 0.000000 0.242635 Sn\n0.092835 0.500000 0.257971 Sn\n0.695477 0.000000 0.342333 Sn\n0.429454 0.500000 0.357393 Sn\n0.975672 0.000000 0.442738 Sn\n0.256893 0.500000 0.457366 Sn\n0.743075 0.000000 0.542612 Sn\n0.024288 0.500000 0.557241 Sn\n0.570551 0.000000 0.642588 Sn\n0.304519 0.500000 0.657651 Sn\n0.907159 0.000000 0.742022 Sn\n0.641923 0.500000 0.757362 Sn\n0.166725 0.000000 0.842319 Sn\n0.443332 0.500000 0.857467 Sn\n0.966652 0.000000 0.942440 Sn\n0.701391 0.500000 0.957850 Sn\n0.772080 0.000000 0.013567 Sr\n0.560123 0.500000 0.086895 Sr\n0.065355 0.000000 0.113552 Sr\n0.324851 0.500000 0.186676 Sr\n0.830688 0.000000 0.213301 Sr\n0.620700 0.500000 0.286585 Sr\n0.166041 0.000000 0.313632 Sr\n0.960862 0.500000 0.386975 Sr\n0.477280 0.000000 0.413029 Sr\n0.756803 0.500000 0.486839 Sr\n0.243149 0.000000 0.513141 Sr\n0.522688 0.500000 0.586952 Sr\n0.039133 0.000000 0.613006 Sr\n0.833942 0.500000 0.686352 Sr\n0.379265 0.000000 0.713397 Sr\n0.169291 0.500000 0.786695 Sr\n0.675157 0.000000 0.813327 Sr\n0.934663 0.500000 0.886471 Sr\n0.439935 0.000000 0.913137 Sr\n0.227994 0.500000 0.986473 Sr\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Sn",
"Sr"
],
"chemical_system": "Sn-Sr",
"density": 4.943834087776691,
"density_atomic": 0.028859075055460818,
"volume": 1386.0458078829195,
"volume_molar": 20.867407387197144,
"formula_full": "Sr20 Sn20",
"formula_reduced": "SrSn",
"formula_anonymous": "AB",
"formation_energy": -0.715932454425601,
"spacegroup": 11
},
{
"id": "oqmd-1237841",
"created_at": "2022-09-04T15:40:45.203239Z",
"updated_at": "2022-09-04T15:40:45.203259Z",
"structure_string": "K4 Tb2\n1.0\n6.255527 3.611630 10.215234\n-6.255527 3.611630 10.215234\n0.000000 -7.223261 10.215234\nK Tb\n4 2\ndirect\n0.625000 0.625000 0.125000 K\n0.625000 0.125000 0.625000 K\n0.125000 0.625000 0.625000 K\n0.625000 0.625000 0.625000 K\n0.500000 0.500000 0.500000 Tb\n0.750000 0.750000 0.750000 Tb\n",
"nsites": 6,
"nelements": 2,
"elements": [
"K",
"Tb"
],
"chemical_system": "K-Tb",
"density": 0.5687011235159876,
"density_atomic": 0.004332958063182628,
"volume": 1384.7353038060337,
"volume_molar": 138.98451524768828,
"formula_full": "K4 Tb2",
"formula_reduced": "K2Tb",
"formula_anonymous": "AB2",
"formation_energy": 1.69520592844444,
"spacegroup": 227
},
{
"id": "oqmd-1241468",
"created_at": "2022-09-04T15:41:04.252232Z",
"updated_at": "2022-09-04T15:41:04.252259Z",
"structure_string": "Cs2 Be4\n1.0\n6.254091 3.610801 10.212888\n-6.254091 3.610801 10.212888\n0.000000 -7.221602 10.212888\nBe Cs\n4 2\ndirect\n0.875000 0.375000 0.375000 Be\n0.375000 0.875000 0.375000 Be\n0.375000 0.375000 0.375000 Be\n0.375000 0.375000 0.875000 Be\n0.250001 0.250001 0.250001 Cs\n0.500000 0.500000 0.500000 Cs\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Be",
"Cs"
],
"chemical_system": "Be-Cs",
"density": 0.36223179303152003,
"density_atomic": 0.004335944160129695,
"volume": 1383.7816582537657,
"volume_molar": 138.88879878517324,
"formula_full": "Cs2 Be4",
"formula_reduced": "CsBe2",
"formula_anonymous": "AB2",
"formation_energy": 2.31568111333333,
"spacegroup": 227
},
{
"id": "oqmd-1339411",
"created_at": "2022-09-04T15:46:06.092572Z",
"updated_at": "2022-09-04T15:46:06.092592Z",
"structure_string": "Mg34 Ga35\n1.0\n-5.267371 5.267371 12.465898\n5.267371 -5.267371 12.465898\n5.267371 5.267371 -12.465898\nGa Mg\n35 34\ndirect\n0.000000 0.000000 0.000000 Ga\n0.298120 0.017885 0.000000 Ga\n0.096592 0.096592 0.000000 Ga\n0.773858 0.226142 0.000000 Ga\n0.017885 0.298120 0.000000 Ga\n0.435951 0.435951 0.000000 Ga\n0.564049 0.564049 0.000000 Ga\n0.982114 0.701880 0.000000 Ga\n0.226142 0.773858 0.000000 Ga\n0.903408 0.903408 0.000000 Ga\n0.701880 0.982114 0.000000 Ga\n0.553181 0.302193 0.250989 Ga\n0.302193 0.553181 0.250989 Ga\n0.948796 0.697807 0.250989 Ga\n0.697807 0.948796 0.250989 Ga\n0.298120 0.298120 0.280235 Ga\n0.982114 0.982114 0.280235 Ga\n0.772718 0.396401 0.376317 Ga\n0.979915 0.603598 0.376317 Ga\n0.396401 0.772718 0.376317 Ga\n0.603598 0.979915 0.376317 Ga\n0.226142 0.226142 0.452284 Ga\n0.500000 0.000000 0.500000 Ga\n0.000000 0.500000 0.500000 Ga\n0.773858 0.773858 0.547715 Ga\n0.396402 0.020085 0.623683 Ga\n0.603598 0.227281 0.623683 Ga\n0.020085 0.396402 0.623683 Ga\n0.227281 0.603598 0.623683 Ga\n0.017886 0.017886 0.719765 Ga\n0.701880 0.701880 0.719765 Ga\n0.302193 0.051204 0.749011 Ga\n0.051204 0.302193 0.749011 Ga\n0.697807 0.446818 0.749011 Ga\n0.446818 0.697807 0.749011 Ga\n0.500000 0.000000 0.000000 Mg\n0.571301 0.209673 0.000000 Mg\n0.253373 0.253373 0.000000 Mg\n0.790327 0.428699 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.209673 0.571301 0.000000 Mg\n0.746627 0.746627 0.000000 Mg\n0.428699 0.790327 0.000000 Mg\n0.726494 0.500000 0.226493 Mg\n0.500000 0.726494 0.226493 Mg\n0.329454 0.065744 0.263709 Mg\n0.065744 0.329454 0.263709 Mg\n0.934255 0.197965 0.263709 Mg\n0.197965 0.934255 0.263709 Mg\n0.804012 0.159809 0.355797 Mg\n0.551785 0.195988 0.355797 Mg\n0.195988 0.551785 0.355797 Mg\n0.159809 0.804012 0.355797 Mg\n0.571301 0.571301 0.361628 Mg\n0.790327 0.790327 0.361628 Mg\n0.000000 0.000000 0.500001 Mg\n0.500000 0.500000 0.500001 Mg\n0.209673 0.209673 0.638372 Mg\n0.428699 0.428699 0.638372 Mg\n0.840191 0.195988 0.644203 Mg\n0.804012 0.448215 0.644203 Mg\n0.448215 0.804012 0.644203 Mg\n0.195988 0.840191 0.644203 Mg\n0.934255 0.670546 0.736290 Mg\n0.670546 0.934255 0.736290 Mg\n0.802035 0.065744 0.736290 Mg\n0.065744 0.802035 0.736290 Mg\n0.500000 0.273506 0.773506 Mg\n0.273506 0.500000 0.773506 Mg\n",
"nsites": 69,
"nelements": 2,
"elements": [
"Ga",
"Mg"
],
"chemical_system": "Ga-Mg",
"density": 3.920880889072073,
"density_atomic": 0.049874403396385034,
"volume": 1383.475195715348,
"volume_molar": 12.074612125458513,
"formula_full": "Mg34 Ga35",
"formula_reduced": "Mg34Ga35",
"formula_anonymous": "A34B35",
"formation_energy": -0.0893358540096636,
"spacegroup": 139
},
{
"id": "oqmd-1346516",
"created_at": "2022-09-04T15:46:43.260397Z",
"updated_at": "2022-09-04T15:46:43.260423Z",
"structure_string": "Cs16 Si4 S16\n1.0\n6.952250 -3.763256 0.000000\n6.952250 3.763256 0.000000\n-4.212720 0.000000 26.420126\nCs S Si\n16 16 4\ndirect\n0.000000 0.000000 0.000000 Cs\n0.358275 0.318098 0.019528 Cs\n0.087435 0.695546 0.156161 Cs\n0.349104 0.084182 0.168429 Cs\n0.778820 0.221180 0.250000 Cs\n0.915818 0.650896 0.331571 Cs\n0.304454 0.912565 0.343839 Cs\n0.681902 0.641725 0.480472 Cs\n0.000000 0.000000 0.500000 Cs\n0.318098 0.358275 0.519528 Cs\n0.695546 0.087435 0.656161 Cs\n0.084182 0.349104 0.668429 Cs\n0.221180 0.778820 0.750000 Cs\n0.650896 0.915818 0.831571 Cs\n0.912565 0.304454 0.843839 Cs\n0.641725 0.681902 0.980472 Cs\n0.957075 0.407569 0.079372 S\n0.424855 0.690057 0.083809 S\n0.719410 0.192712 0.122198 S\n0.742097 0.595769 0.196484 S\n0.404231 0.257903 0.303516 S\n0.807288 0.280590 0.377802 S\n0.309943 0.575145 0.416191 S\n0.592431 0.042925 0.420628 S\n0.407569 0.957075 0.579372 S\n0.690057 0.424855 0.583809 S\n0.192712 0.719410 0.622198 S\n0.595769 0.742097 0.696484 S\n0.257903 0.404231 0.803516 S\n0.280590 0.807288 0.877802 S\n0.575145 0.309943 0.916191 S\n0.042925 0.592431 0.920628 S\n0.710422 0.470901 0.121018 Si\n0.529099 0.289578 0.378982 Si\n0.470901 0.710422 0.621018 Si\n0.289578 0.529099 0.878982 Si\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Cs",
"S",
"Si"
],
"chemical_system": "Cs-S-Si",
"density": 3.305391196648339,
"density_atomic": 0.026040449533076125,
"volume": 1382.4646135341645,
"volume_molar": 23.126101384504835,
"formula_full": "Cs16 Si4 S16",
"formula_reduced": "Cs4SiS4",
"formula_anonymous": "AB4C4",
"formation_energy": -1.26870830706149,
"spacegroup": 15
},
{
"id": "oqmd-1343990",
"created_at": "2022-09-04T15:45:58.996167Z",
"updated_at": "2022-09-04T15:45:58.996195Z",
"structure_string": "Mn16 Cl32\n1.0\n-5.612362 5.612362 10.969133\n5.612362 -5.612362 10.969133\n5.612362 5.612362 -10.969133\nCl Mn\n32 16\ndirect\n0.127354 0.127354 0.000000 Cl\n0.372646 0.372646 0.000000 Cl\n0.627354 0.627354 0.000000 Cl\n0.872646 0.872646 0.000000 Cl\n0.125000 0.627047 0.002047 Cl\n0.377047 0.875000 0.002047 Cl\n0.493618 0.246330 0.241226 Cl\n0.247608 0.494897 0.241226 Cl\n0.993618 0.752392 0.247289 Cl\n0.753670 0.994897 0.247289 Cl\n0.996330 0.255103 0.252711 Cl\n0.756382 0.497608 0.252711 Cl\n0.256382 0.003670 0.258774 Cl\n0.502392 0.755103 0.258774 Cl\n0.372953 0.375000 0.497953 Cl\n0.625000 0.622953 0.497953 Cl\n0.622646 0.122646 0.500000 Cl\n0.877354 0.377354 0.500000 Cl\n0.122646 0.622646 0.500000 Cl\n0.377354 0.877354 0.500000 Cl\n0.125000 0.127047 0.502047 Cl\n0.877047 0.875000 0.502047 Cl\n0.496330 0.243618 0.741226 Cl\n0.744897 0.997608 0.741226 Cl\n0.244897 0.503670 0.747289 Cl\n0.002392 0.743618 0.747289 Cl\n0.747608 0.506382 0.752711 Cl\n0.505103 0.746330 0.752711 Cl\n0.253670 0.006382 0.758774 Cl\n0.005103 0.252392 0.758774 Cl\n0.625000 0.122953 0.997953 Cl\n0.872953 0.375000 0.997953 Cl\n0.440571 0.686503 0.004617 Mn\n0.064047 0.818114 0.004617 Mn\n0.181886 0.186503 0.245932 Mn\n0.564047 0.559429 0.245932 Mn\n0.568114 0.063497 0.254068 Mn\n0.185953 0.690571 0.254068 Mn\n0.685953 0.431886 0.495383 Mn\n0.309429 0.563497 0.495383 Mn\n0.936503 0.190571 0.504617 Mn\n0.068114 0.814047 0.504617 Mn\n0.809429 0.314047 0.745932 Mn\n0.436503 0.931886 0.745932 Mn\n0.313497 0.318114 0.754068 Mn\n0.940571 0.935953 0.754068 Mn\n0.813497 0.059429 0.995383 Mn\n0.681886 0.435953 0.995383 Mn\n",
"nsites": 48,
"nelements": 2,
"elements": [
"Cl",
"Mn"
],
"chemical_system": "Cl-Mn",
"density": 2.4192352670870165,
"density_atomic": 0.03473102437621646,
"volume": 1382.049647601815,
"volume_molar": 17.339369823263596,
"formula_full": "Mn16 Cl32",
"formula_reduced": "MnCl2",
"formula_anonymous": "AB2",
"formation_energy": -1.28979480751045,
"spacegroup": 142
},
{
"id": "oqmd-5932",
"created_at": "2022-09-04T14:49:20.027944Z",
"updated_at": "2022-09-04T14:49:20.027964Z",
"structure_string": "Zn16 Br32\n1.0\n-5.612362 5.612362 10.969133\n5.612362 -5.612362 10.969133\n5.612362 5.612362 -10.969133\nBr Zn\n32 16\ndirect\n0.127354 0.127354 0.000000 Br\n0.372646 0.372646 0.000000 Br\n0.627354 0.627354 0.000000 Br\n0.872646 0.872646 0.000000 Br\n0.377046 0.875000 0.002046 Br\n0.125001 0.627046 0.002047 Br\n0.493618 0.246329 0.241226 Br\n0.247607 0.494896 0.241226 Br\n0.993619 0.752393 0.247289 Br\n0.753670 0.994896 0.247289 Br\n0.996329 0.255104 0.252711 Br\n0.756381 0.497607 0.252711 Br\n0.256381 0.003670 0.258774 Br\n0.502393 0.755104 0.258774 Br\n0.372954 0.375000 0.497954 Br\n0.625000 0.622954 0.497954 Br\n0.622646 0.122646 0.500000 Br\n0.877354 0.377354 0.500000 Br\n0.122646 0.622646 0.500000 Br\n0.377354 0.877354 0.500000 Br\n0.125000 0.127046 0.502046 Br\n0.877046 0.875000 0.502046 Br\n0.496329 0.243619 0.741224 Br\n0.744897 0.997607 0.741226 Br\n0.002393 0.743618 0.747289 Br\n0.244896 0.503671 0.747290 Br\n0.747606 0.506381 0.752710 Br\n0.505104 0.746328 0.752710 Br\n0.253671 0.006381 0.758775 Br\n0.005104 0.252394 0.758775 Br\n0.625000 0.122954 0.997953 Br\n0.872954 0.375000 0.997954 Br\n0.440571 0.686503 0.004617 Zn\n0.064045 0.818114 0.004617 Zn\n0.181886 0.186503 0.245932 Zn\n0.564046 0.559429 0.245932 Zn\n0.568113 0.063497 0.254068 Zn\n0.185954 0.690571 0.254068 Zn\n0.685955 0.431887 0.495384 Zn\n0.309429 0.563497 0.495384 Zn\n0.936503 0.190571 0.504616 Zn\n0.068113 0.814045 0.504616 Zn\n0.809428 0.314045 0.745931 Zn\n0.436503 0.931885 0.745931 Zn\n0.313498 0.318113 0.754068 Zn\n0.940571 0.935955 0.754068 Zn\n0.681887 0.435955 0.995383 Zn\n0.813498 0.059429 0.995384 Zn\n",
"nsites": 48,
"nelements": 2,
"elements": [
"Br",
"Zn"
],
"chemical_system": "Br-Zn",
"density": 4.329588334096671,
"density_atomic": 0.03473102437621646,
"volume": 1382.049647601815,
"volume_molar": 17.339369823263596,
"formula_full": "Zn16 Br32",
"formula_reduced": "ZnBr2",
"formula_anonymous": "AB2",
"formation_energy": -1.10042418056889,
"spacegroup": 142
},
{
"id": "oqmd-1343186",
"created_at": "2022-09-04T15:45:58.271060Z",
"updated_at": "2022-09-04T15:45:58.271091Z",
"structure_string": "Zn16 Cl32\n1.0\n-5.612362 5.612362 10.969133\n5.612362 -5.612362 10.969133\n5.612362 5.612362 -10.969133\nCl Zn\n32 16\ndirect\n0.127354 0.127354 0.000000 Cl\n0.372646 0.372646 0.000000 Cl\n0.627354 0.627354 0.000000 Cl\n0.872646 0.872646 0.000000 Cl\n0.125000 0.627047 0.002047 Cl\n0.377047 0.875000 0.002047 Cl\n0.493618 0.246330 0.241226 Cl\n0.247608 0.494897 0.241226 Cl\n0.993618 0.752392 0.247289 Cl\n0.753670 0.994897 0.247289 Cl\n0.996330 0.255103 0.252711 Cl\n0.756382 0.497608 0.252711 Cl\n0.256382 0.003670 0.258774 Cl\n0.502392 0.755103 0.258774 Cl\n0.372953 0.375000 0.497953 Cl\n0.625000 0.622953 0.497953 Cl\n0.622646 0.122646 0.500000 Cl\n0.877354 0.377354 0.500000 Cl\n0.122646 0.622646 0.500000 Cl\n0.377354 0.877354 0.500000 Cl\n0.125000 0.127047 0.502047 Cl\n0.877047 0.875000 0.502047 Cl\n0.496330 0.243618 0.741226 Cl\n0.744897 0.997608 0.741226 Cl\n0.244897 0.503670 0.747289 Cl\n0.002392 0.743618 0.747289 Cl\n0.747608 0.506382 0.752711 Cl\n0.505103 0.746330 0.752711 Cl\n0.253670 0.006382 0.758774 Cl\n0.005103 0.252392 0.758774 Cl\n0.625000 0.122953 0.997953 Cl\n0.872953 0.375000 0.997953 Cl\n0.440571 0.686503 0.004617 Zn\n0.064047 0.818114 0.004617 Zn\n0.181886 0.186503 0.245932 Zn\n0.564047 0.559429 0.245932 Zn\n0.568114 0.063497 0.254068 Zn\n0.185953 0.690571 0.254068 Zn\n0.685953 0.431886 0.495383 Zn\n0.309429 0.563497 0.495383 Zn\n0.936503 0.190571 0.504617 Zn\n0.068114 0.814047 0.504617 Zn\n0.809429 0.314047 0.745932 Zn\n0.436503 0.931886 0.745932 Zn\n0.313497 0.318114 0.754068 Zn\n0.940571 0.935953 0.754068 Zn\n0.813497 0.059429 0.995383 Zn\n0.681886 0.435953 0.995383 Zn\n",
"nsites": 48,
"nelements": 2,
"elements": [
"Cl",
"Zn"
],
"chemical_system": "Cl-Zn",
"density": 2.620529683649049,
"density_atomic": 0.03473102437621646,
"volume": 1382.049647601815,
"volume_molar": 17.339369823263596,
"formula_full": "Zn16 Cl32",
"formula_reduced": "ZnCl2",
"formula_anonymous": "AB2",
"formation_energy": -1.39035874728775,
"spacegroup": 142
},
{
"id": "oqmd-1343906",
"created_at": "2022-09-04T15:45:57.327014Z",
"updated_at": "2022-09-04T15:45:57.327041Z",
"structure_string": "Cd16 Cl32\n1.0\n-5.612362 5.612362 10.969133\n5.612362 -5.612362 10.969133\n5.612362 5.612362 -10.969133\nCd Cl\n16 32\ndirect\n0.440571 0.686503 0.004617 Cd\n0.064047 0.818114 0.004617 Cd\n0.181886 0.186503 0.245932 Cd\n0.564047 0.559429 0.245932 Cd\n0.568114 0.063497 0.254068 Cd\n0.185953 0.690571 0.254068 Cd\n0.685953 0.431886 0.495383 Cd\n0.309429 0.563497 0.495383 Cd\n0.936503 0.190571 0.504617 Cd\n0.068114 0.814047 0.504617 Cd\n0.809429 0.314047 0.745932 Cd\n0.436503 0.931886 0.745932 Cd\n0.313497 0.318114 0.754068 Cd\n0.940571 0.935953 0.754068 Cd\n0.813497 0.059429 0.995383 Cd\n0.681886 0.435953 0.995383 Cd\n0.127354 0.127354 0.000000 Cl\n0.372646 0.372646 0.000000 Cl\n0.627354 0.627354 0.000000 Cl\n0.872646 0.872646 0.000000 Cl\n0.125000 0.627047 0.002047 Cl\n0.377047 0.875000 0.002047 Cl\n0.493618 0.246330 0.241226 Cl\n0.247608 0.494897 0.241226 Cl\n0.993618 0.752392 0.247289 Cl\n0.753670 0.994897 0.247289 Cl\n0.996330 0.255103 0.252711 Cl\n0.756382 0.497608 0.252711 Cl\n0.256382 0.003670 0.258774 Cl\n0.502392 0.755103 0.258774 Cl\n0.372953 0.375000 0.497953 Cl\n0.625000 0.622953 0.497953 Cl\n0.622646 0.122646 0.500000 Cl\n0.877354 0.377354 0.500000 Cl\n0.122646 0.622646 0.500000 Cl\n0.377354 0.877354 0.500000 Cl\n0.125000 0.127047 0.502047 Cl\n0.877047 0.875000 0.502047 Cl\n0.496330 0.243618 0.741226 Cl\n0.744897 0.997608 0.741226 Cl\n0.244897 0.503670 0.747289 Cl\n0.002392 0.743618 0.747289 Cl\n0.747608 0.506382 0.752711 Cl\n0.505103 0.746330 0.752711 Cl\n0.253670 0.006382 0.758774 Cl\n0.005103 0.252392 0.758774 Cl\n0.625000 0.122953 0.997953 Cl\n0.872953 0.375000 0.997953 Cl\n",
"nsites": 48,
"nelements": 2,
"elements": [
"Cd",
"Cl"
],
"chemical_system": "Cd-Cl",
"density": 3.5240996223269097,
"density_atomic": 0.03473102437621646,
"volume": 1382.049647601815,
"volume_molar": 17.339369823263596,
"formula_full": "Cd16 Cl32",
"formula_reduced": "CdCl2",
"formula_anonymous": "AB2",
"formation_energy": -1.27808424312108,
"spacegroup": 142
},
{
"id": "oqmd-22875",
"created_at": "2022-09-04T15:17:38.092751Z",
"updated_at": "2022-09-04T15:17:38.092773Z",
"structure_string": "Cs6 Tm4 I18\n1.0\n8.564510 0.000000 0.000000\n-4.282255 7.417062 0.000000\n0.000000 0.000000 21.731126\nCs I Tm\n6 18 4\ndirect\n0.333337 0.666674 0.066112 Cs\n0.000000 0.000000 0.250000 Cs\n0.333337 0.666674 0.433888 Cs\n0.666664 0.333327 0.566112 Cs\n0.000000 0.000000 0.750000 Cs\n0.666664 0.333327 0.933888 Cs\n0.331933 0.165969 0.087088 I\n0.834036 0.165969 0.087088 I\n0.834038 0.668075 0.087088 I\n0.507017 0.014033 0.250000 I\n0.507017 0.492989 0.250000 I\n0.985972 0.492989 0.250000 I\n0.834038 0.668075 0.412912 I\n0.331933 0.165969 0.412913 I\n0.834036 0.165969 0.412913 I\n0.165963 0.834031 0.587088 I\n0.668067 0.834031 0.587088 I\n0.165963 0.331925 0.587089 I\n0.014029 0.507011 0.750000 I\n0.492982 0.507011 0.750000 I\n0.492984 0.985967 0.750000 I\n0.165963 0.331925 0.912912 I\n0.165963 0.834031 0.912912 I\n0.668067 0.834031 0.912912 I\n0.666670 0.333338 0.156944 Tm\n0.666670 0.333338 0.343056 Tm\n0.333331 0.666663 0.656944 Tm\n0.333331 0.666663 0.843056 Tm\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Cs",
"I",
"Tm"
],
"chemical_system": "Cs-I-Tm",
"density": 4.5198669305689405,
"density_atomic": 0.020283428771560953,
"volume": 1380.4372187437225,
"volume_molar": 29.689954434348596,
"formula_full": "Cs6 Tm4 I18",
"formula_reduced": "Cs3Tm2I9",
"formula_anonymous": "A2B3C9",
"formation_energy": -1.61312933548963,
"spacegroup": 194
},
{
"id": "oqmd-652357",
"created_at": "2022-09-04T15:33:30.977373Z",
"updated_at": "2022-09-04T15:33:30.977391Z",
"structure_string": "K6 Gd6 P8 S32\n1.0\n-8.044789 -5.844159 0.022142\n-8.044789 5.844159 0.022142\n0.236897 0.000000 -14.680495\nGd K P S\n6 6 8 32\ndirect\n0.513164 0.747802 0.011396 Gd\n0.749098 0.250901 0.250000 Gd\n0.252198 0.486836 0.488604 Gd\n0.747802 0.513164 0.511396 Gd\n0.250902 0.749099 0.750000 Gd\n0.486836 0.252198 0.988604 Gd\n0.000000 0.000000 0.000000 K\n0.971323 0.610366 0.163544 K\n0.389634 0.028677 0.336456 K\n0.000000 0.000000 0.500000 K\n0.610366 0.971323 0.663544 K\n0.028677 0.389634 0.836456 K\n0.762447 0.398015 0.024120 P\n0.667476 0.962723 0.138546 P\n0.037277 0.332524 0.361454 P\n0.601985 0.237553 0.475880 P\n0.398016 0.762448 0.524120 P\n0.962723 0.667476 0.638546 P\n0.332524 0.037277 0.861454 P\n0.237553 0.601985 0.975881 P\n0.320501 0.053235 0.000915 S\n0.211990 0.420394 0.025184 S\n0.259052 0.731221 0.081714 S\n0.581228 0.455828 0.104012 S\n0.924457 0.294962 0.108632 S\n0.525291 0.159734 0.171296 S\n0.596963 0.805366 0.186390 S\n0.857195 0.959961 0.195116 S\n0.040039 0.142805 0.304883 S\n0.194633 0.403036 0.313610 S\n0.840266 0.474709 0.328704 S\n0.705038 0.075543 0.391368 S\n0.544172 0.418772 0.395989 S\n0.268778 0.740947 0.418285 S\n0.579606 0.788010 0.474816 S\n0.946766 0.679499 0.499085 S\n0.053235 0.320502 0.500914 S\n0.420394 0.211990 0.525184 S\n0.731222 0.259053 0.581714 S\n0.455829 0.581229 0.604011 S\n0.294962 0.924457 0.608631 S\n0.159734 0.525291 0.671296 S\n0.805367 0.596964 0.686390 S\n0.959960 0.857194 0.695117 S\n0.142805 0.040039 0.804883 S\n0.403036 0.194633 0.813610 S\n0.474710 0.840266 0.828703 S\n0.075542 0.705038 0.891368 S\n0.418772 0.544172 0.895989 S\n0.740948 0.268779 0.918286 S\n0.788010 0.579606 0.974816 S\n0.679499 0.946765 0.999086 S\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Gd",
"K",
"P",
"S"
],
"chemical_system": "Gd-K-P-S",
"density": 2.9496763984762175,
"density_atomic": 0.03767170328380599,
"volume": 1380.3463997433144,
"volume_molar": 15.985846763102822,
"formula_full": "K6 Gd6 P8 S32",
"formula_reduced": "K3Gd3(PS4)4",
"formula_anonymous": "A3B3C4D16",
"formation_energy": -1.30625722048282,
"spacegroup": 15
},
{
"id": "oqmd-1238230",
"created_at": "2022-09-04T15:40:45.554215Z",
"updated_at": "2022-09-04T15:40:45.554243Z",
"structure_string": "K4 Ho2\n1.0\n6.245770 3.605997 10.199300\n-6.245770 3.605997 10.199300\n0.000000 -7.211994 10.199300\nHo K\n2 4\ndirect\n0.500000 0.500000 0.500000 Ho\n0.750001 0.750001 0.750001 Ho\n0.625000 0.625000 0.124999 K\n0.625000 0.124999 0.625000 K\n0.124999 0.625000 0.625000 K\n0.625000 0.625000 0.625000 K\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Ho",
"K"
],
"chemical_system": "Ho-K",
"density": 0.5858402095601172,
"density_atomic": 0.00435329687809741,
"volume": 1378.2657530635206,
"volume_molar": 138.33517282726538,
"formula_full": "K4 Ho2",
"formula_reduced": "K2Ho",
"formula_anonymous": "AB2",
"formation_energy": 1.49044944888889,
"spacegroup": 227
}
]
}