HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 55712,
"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=volume&page=4614",
"previous": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=volume&page=4612",
"results": [
{
"id": "jvasp-22023",
"created_at": "2022-09-04T14:37:38.615894Z",
"updated_at": "2022-09-04T14:37:38.615915Z",
"structure_string": "Tb12 Al20 O48\n1.0\n9.893001 0.000000 -3.497704\n-4.946501 8.567591 -3.497704\n-0.000000 -0.000000 10.493112\nTb Al O\n12 20 48\ndirect\n0.250000 0.375000 0.125000 Tb\n0.250000 0.875000 0.625000 Tb\n0.875000 0.625000 0.250000 Tb\n0.625000 0.875000 0.750000 Tb\n0.875000 0.750000 0.625000 Tb\n0.625000 0.250000 0.875000 Tb\n0.375000 0.750000 0.125000 Tb\n0.750000 0.125000 0.375000 Tb\n0.125000 0.375000 0.750000 Tb\n0.375000 0.125000 0.250000 Tb\n0.125000 0.250000 0.375000 Tb\n0.750000 0.625000 0.875000 Tb\n0.250000 0.125000 0.875000 Al\n0.750000 0.875000 0.125001 Al\n0.375000 0.250000 0.625000 Al\n0.625000 0.375000 0.250000 Al\n0.125000 0.750000 0.875000 Al\n0.875000 0.125000 0.750000 Al\n0.750000 0.375000 0.625000 Al\n0.125000 0.875000 0.250000 Al\n0.875000 0.250000 0.125000 Al\n0.375000 0.625000 0.750000 Al\n0.000000 0.000000 0.000000 Al\n0.625000 0.750000 0.375000 Al\n0.000000 0.500000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.500000 -0.000000 0.000000 Al\n0.250000 0.625000 0.375000 Al\n0.500000 -0.000000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.679606 0.098022 0.980197 O\n0.199409 0.117825 0.019803 O\n0.117825 0.019803 0.199409 O\n0.179606 0.480197 0.598022 O\n0.300591 0.320394 0.918416 O\n0.382175 0.581584 0.901978 O\n0.598022 0.179606 0.480197 O\n0.320394 0.918416 0.300592 O\n0.980197 0.679606 0.098023 O\n0.918416 0.117825 0.598022 O\n0.098022 0.617825 0.418416 O\n0.679606 0.081584 0.699409 O\n0.401978 0.820394 0.519804 O\n0.617825 0.418416 0.098022 O\n0.699409 0.679606 0.081585 O\n0.820394 0.519803 0.401978 O\n0.882175 0.980197 0.800592 O\n0.418416 0.820394 0.800591 O\n0.800591 0.882174 0.980197 O\n0.699409 0.519803 0.617826 O\n0.081584 0.699409 0.679607 O\n0.617825 0.699409 0.519804 O\n0.519803 0.401978 0.820394 O\n0.519803 0.617825 0.699409 O\n0.401978 0.081584 0.882174 O\n0.820394 0.800591 0.418416 O\n0.418416 0.098022 0.617826 O\n0.581584 0.179606 0.199409 O\n0.081584 0.882174 0.401978 O\n0.882174 0.401978 0.081585 O\n0.117825 0.598022 0.918416 O\n0.320394 0.901978 0.019804 O\n0.901978 0.019803 0.320394 O\n0.199409 0.581584 0.179607 O\n0.019803 0.199409 0.117826 O\n0.300591 0.480197 0.382175 O\n0.918416 0.300591 0.320394 O\n0.581584 0.901978 0.382175 O\n0.382175 0.300591 0.480197 O\n0.480197 0.382175 0.300591 O\n0.598022 0.918416 0.117826 O\n0.179606 0.199409 0.581584 O\n0.019803 0.320394 0.901978 O\n0.980197 0.800591 0.882175 O\n0.800591 0.418416 0.820394 O\n0.098022 0.980197 0.679607 O\n0.480197 0.598022 0.179607 O\n0.901978 0.382175 0.581585 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Tb",
"Al",
"O"
],
"chemical_system": "Al-O-Tb",
"density": 6.002045649163062,
"density_atomic": 0.08994953025447834,
"volume": 889.3876351957605,
"volume_molar": 6.6950219116905,
"formula_full": "Tb12 Al20 O48",
"formula_reduced": "Tb3Al5O12",
"formula_anonymous": "A3B5C12",
"energy_above_hull": 2.4553165599999995,
"spacegroup": 230
},
{
"id": "jvasp-76698",
"created_at": "2022-09-04T14:36:33.193787Z",
"updated_at": "2022-09-04T14:36:33.193810Z",
"structure_string": "Y2 Cu1 Au1\n1.0\n-9.433251 0.011355 -5.427745\n-9.367805 -0.092408 5.312104\n-6.229470 8.784144 -0.123649\nY Cu Au\n2 1 1\ndirect\n0.752129 0.000145 0.000145 Y\n0.247871 0.999856 0.999855 Y\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.000000 Au\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Y",
"Cu",
"Au"
],
"chemical_system": "Au-Cu-Y",
"density": 0.8183253974566704,
"density_atomic": 0.004497191765277365,
"volume": 889.4439483065493,
"volume_molar": 133.9089163708051,
"formula_full": "Y2 Cu1 Au1",
"formula_reduced": "Y2CuAu",
"formula_anonymous": "ABC2",
"energy_above_hull": 1.95957473,
"spacegroup": 71
},
{
"id": "jvasp-22980",
"created_at": "2022-09-04T14:37:33.789388Z",
"updated_at": "2022-09-04T14:37:33.789409Z",
"structure_string": "Nb4 Tl8 S22\n1.0\n-7.874972 0.062233 -0.027732\n0.697988 8.886117 0.022183\n-0.230489 -4.017400 -12.713129\nNb Tl S\n4 8 22\ndirect\n0.119176 0.635080 0.304200 Nb\n0.880824 0.364921 0.695801 Nb\n0.333582 0.894892 0.189865 Nb\n0.666418 0.105108 0.810135 Nb\n0.935697 0.761470 0.022654 Tl\n0.778532 0.967993 0.428882 Tl\n0.221468 0.032007 0.571118 Tl\n0.064302 0.238530 0.977346 Tl\n0.497958 0.716878 0.883304 Tl\n0.750737 0.421511 0.418761 Tl\n0.249263 0.578489 0.581239 Tl\n0.502041 0.283122 0.116696 Tl\n0.638573 0.854099 0.664902 S\n0.034030 0.870743 0.253352 S\n0.965970 0.129257 0.746648 S\n0.273865 0.601360 0.109495 S\n0.726135 0.398640 0.890505 S\n0.470678 0.316219 0.882124 S\n0.529322 0.683781 0.117876 S\n0.270604 0.963278 0.042303 S\n0.729396 0.036722 0.957697 S\n0.361427 0.145901 0.335098 S\n0.041510 0.347742 0.243786 S\n0.397762 0.562661 0.348818 S\n0.885210 0.485608 0.185976 S\n0.114790 0.514392 0.814024 S\n0.958489 0.652258 0.756214 S\n0.589877 0.078156 0.255260 S\n0.392648 0.804550 0.370720 S\n0.607351 0.195450 0.629280 S\n0.989290 0.709595 0.467938 S\n0.010710 0.290405 0.532062 S\n0.602238 0.437339 0.651182 S\n0.410123 0.921844 0.744740 S\n",
"nsites": 34,
"nelements": 3,
"elements": [
"Nb",
"Tl",
"S"
],
"chemical_system": "Nb-S-Tl",
"density": 5.062997916030318,
"density_atomic": 0.038223315873925405,
"volume": 889.5094322047972,
"volume_molar": 15.755150023779311,
"formula_full": "Nb4 Tl8 S22",
"formula_reduced": "Nb2Tl4S11",
"formula_anonymous": "A2B4C11",
"energy_above_hull": 2.119659952941176,
"spacegroup": 2
},
{
"id": "jvasp-99320",
"created_at": "2022-09-04T14:36:33.584605Z",
"updated_at": "2022-09-04T14:36:33.584627Z",
"structure_string": "Ta4 Tl8 S22\n1.0\n7.873638 -0.011283 0.159596\n0.601221 8.470247 2.689875\n-0.022643 0.012141 13.340963\nTa Tl S\n4 8 22\ndirect\n0.879828 0.634648 0.696581 Ta\n0.665435 0.892989 0.809564 Ta\n0.334566 0.107011 0.190436 Ta\n0.120172 0.365353 0.303418 Ta\n0.750064 0.580854 0.417967 Tl\n0.064851 0.762494 0.977738 Tl\n0.502607 0.718158 0.115876 Tl\n0.497393 0.281842 0.884124 Tl\n0.778986 0.032406 0.429297 Tl\n0.221015 0.967594 0.570702 Tl\n0.249937 0.419147 0.582033 Tl\n0.935150 0.237507 0.022262 Tl\n0.728825 0.600608 0.889866 S\n0.591418 0.926191 0.252400 S\n0.408582 0.073810 0.747600 S\n0.962631 0.870293 0.745893 S\n0.037369 0.129708 0.254106 S\n0.989629 0.292910 0.466055 S\n0.471856 0.683164 0.882013 S\n0.728837 0.962179 0.956196 S\n0.271164 0.037822 0.043804 S\n0.363472 0.856158 0.333467 S\n0.636528 0.143843 0.666533 S\n0.396463 0.437779 0.347956 S\n0.603537 0.562221 0.652044 S\n0.113179 0.488119 0.814119 S\n0.886821 0.511882 0.185881 S\n0.042304 0.651244 0.244001 S\n0.957697 0.348756 0.755999 S\n0.391326 0.194797 0.369628 S\n0.608674 0.805203 0.630372 S\n0.010371 0.707090 0.533945 S\n0.528145 0.316836 0.117987 S\n0.271175 0.399392 0.110134 S\n",
"nsites": 34,
"nelements": 3,
"elements": [
"Ta",
"Tl",
"S"
],
"chemical_system": "S-Ta-Tl",
"density": 5.719860886415762,
"density_atomic": 0.03821956298139263,
"volume": 889.5967757808495,
"volume_molar": 15.756697068807162,
"formula_full": "Ta4 Tl8 S22",
"formula_reduced": "Ta2Tl4S11",
"formula_anonymous": "A2B4C11",
"energy_above_hull": 2.2984475764705885,
"spacegroup": 2
},
{
"id": "jvasp-29760",
"created_at": "2022-09-04T14:37:10.335290Z",
"updated_at": "2022-09-04T14:37:10.335323Z",
"structure_string": "Mo12 Cl24\n1.0\n8.958493 0.074695 0.000000\n-1.894689 8.756159 -0.000000\n-0.000000 -0.000000 11.325229\nMo Cl\n12 24\ndirect\n0.633465 0.366534 0.500000 Mo\n0.435196 0.435196 0.350210 Mo\n0.133465 0.866535 0.000000 Mo\n0.849956 0.849956 0.935441 Mo\n0.064803 0.064803 0.850210 Mo\n0.564803 0.564803 0.649790 Mo\n0.366534 0.633465 0.500000 Mo\n0.935196 0.935196 0.149790 Mo\n0.150043 0.150044 0.064559 Mo\n0.650043 0.650043 0.435441 Mo\n0.349956 0.349956 0.564559 Mo\n0.866534 0.133465 0.000000 Mo\n0.831620 0.578138 0.581687 Cl\n0.142333 0.142333 0.642567 Cl\n0.804903 0.195096 0.500000 Cl\n0.921861 0.668379 0.081687 Cl\n0.304903 0.695097 0.000000 Cl\n0.791976 0.044327 0.795395 Cl\n0.544327 0.291976 0.704605 Cl\n0.578138 0.831621 0.581687 Cl\n0.668379 0.921861 0.081687 Cl\n0.421861 0.168379 0.418313 Cl\n0.708023 0.455673 0.295395 Cl\n0.331621 0.078138 0.918313 Cl\n0.195096 0.804903 0.500000 Cl\n0.642333 0.642333 0.857433 Cl\n0.695096 0.304903 0.000000 Cl\n0.044327 0.791976 0.795395 Cl\n0.291976 0.544327 0.704605 Cl\n0.955672 0.208023 0.204605 Cl\n0.357667 0.357667 0.142567 Cl\n0.078138 0.331621 0.918313 Cl\n0.168379 0.421862 0.418313 Cl\n0.208024 0.955673 0.204605 Cl\n0.857666 0.857666 0.357433 Cl\n0.455673 0.708024 0.295395 Cl\n",
"nsites": 36,
"nelements": 2,
"elements": [
"Mo",
"Cl"
],
"chemical_system": "Cl-Mo",
"density": 3.7356631752695226,
"density_atomic": 0.04045051631060258,
"volume": 889.9762792536707,
"volume_molar": 14.887673407574091,
"formula_full": "Mo12 Cl24",
"formula_reduced": "MoCl2",
"formula_anonymous": "AB2",
"energy_above_hull": 1.5098746783333332,
"spacegroup": 64
},
{
"id": "jvasp-98644",
"created_at": "2022-09-04T14:35:57.481754Z",
"updated_at": "2022-09-04T14:35:57.481781Z",
"structure_string": "Li12 P12 H12 O42\n1.0\n7.901822 4.562119 4.118941\n-7.901822 4.562119 4.118941\n-0.000000 -9.124238 4.118941\nLi P H O\n12 12 12 42\ndirect\n0.813165 0.186834 0.500000 Li\n0.761098 0.209354 0.761098 Li\n0.761098 0.761098 0.209354 Li\n0.209354 0.761098 0.761098 Li\n0.238902 0.238902 0.790646 Li\n0.790646 0.238902 0.238902 Li\n0.238902 0.790646 0.238902 Li\n0.500000 0.186834 0.813165 Li\n0.813165 0.500000 0.186834 Li\n0.500000 0.813165 0.186834 Li\n0.186834 0.500000 0.813165 Li\n0.186834 0.813165 0.500000 Li\n0.511506 0.698514 0.885113 P\n0.511506 0.885113 0.698514 P\n0.698514 0.511506 0.885113 P\n0.885113 0.698514 0.511506 P\n0.698514 0.885113 0.511506 P\n0.885113 0.511506 0.698514 P\n0.301486 0.114887 0.488494 P\n0.301486 0.488494 0.114887 P\n0.114887 0.301486 0.488494 P\n0.488494 0.301486 0.114887 P\n0.114887 0.488494 0.301486 P\n0.488494 0.114887 0.301486 P\n0.929831 0.028475 0.285528 H\n0.929831 0.285528 0.028475 H\n0.028475 0.929831 0.285528 H\n0.285528 0.028475 0.929831 H\n0.028475 0.285528 0.929831 H\n0.285528 0.929831 0.028475 H\n0.714472 0.971525 0.070169 H\n0.971525 0.070169 0.714472 H\n0.971525 0.714472 0.070169 H\n0.070169 0.971525 0.714472 H\n0.714472 0.070169 0.971525 H\n0.070169 0.714472 0.971525 H\n0.349703 0.657661 0.838203 O\n0.657661 0.838203 0.349703 O\n0.166647 0.448651 0.448651 O\n0.448651 0.448651 0.166647 O\n0.448651 0.166647 0.448651 O\n0.833353 0.551349 0.551349 O\n0.551349 0.551349 0.833353 O\n0.551349 0.833353 0.551349 O\n0.577123 0.789749 0.789749 O\n0.789749 0.577123 0.789749 O\n0.422877 0.210250 0.210250 O\n0.210250 0.210250 0.422877 O\n0.210250 0.422877 0.210250 O\n0.747996 0.073351 0.073351 O\n0.073351 0.073351 0.747996 O\n0.073351 0.747996 0.073351 O\n0.252003 0.926649 0.926649 O\n0.838203 0.349703 0.657661 O\n0.789749 0.789749 0.577123 O\n0.349703 0.838203 0.657661 O\n0.219470 0.956405 0.402657 O\n0.838203 0.657661 0.349703 O\n0.956405 0.402657 0.219470 O\n0.402656 0.219470 0.956405 O\n0.926649 0.926649 0.252003 O\n0.956405 0.219470 0.402657 O\n0.219470 0.402656 0.956405 O\n0.402657 0.956405 0.219470 O\n0.043595 0.597343 0.780530 O\n0.597343 0.780530 0.043594 O\n0.657661 0.349703 0.838203 O\n0.780530 0.043595 0.597343 O\n0.780530 0.597343 0.043594 O\n0.597343 0.043595 0.780530 O\n0.161797 0.342339 0.650297 O\n0.342339 0.650297 0.161797 O\n0.650297 0.161797 0.342339 O\n0.161797 0.650297 0.342339 O\n0.650297 0.342339 0.161797 O\n0.342339 0.161797 0.650297 O\n0.043595 0.780530 0.597343 O\n0.926649 0.252003 0.926649 O\n",
"nsites": 78,
"nelements": 4,
"elements": [
"Li",
"P",
"H",
"O"
],
"chemical_system": "H-Li-O-P",
"density": 2.1230496666492473,
"density_atomic": 0.08755156819742106,
"volume": 890.9035167036287,
"volume_molar": 6.878392796369568,
"formula_full": "Li12 P12 H12 O42",
"formula_reduced": "Li2P2H2O7",
"formula_anonymous": "A2B2C2D7",
"energy_above_hull": 2.615270423076923,
"spacegroup": 166
},
{
"id": "jvasp-98014",
"created_at": "2022-09-04T14:36:18.327870Z",
"updated_at": "2022-09-04T14:36:18.327907Z",
"structure_string": "Ce6 Co8 Sn26\n1.0\n9.623471 -0.000000 -0.000000\n0.000000 9.623471 -0.000000\n-0.000000 -0.000000 9.623471\nCe Co Sn\n6 8 26\ndirect\n0.250000 0.500000 0.000000 Ce\n0.500000 0.000000 0.250000 Ce\n0.500000 0.000000 0.750000 Ce\n0.000000 0.750000 0.500000 Ce\n0.000000 0.250000 0.500000 Ce\n0.750000 0.500000 0.000000 Ce\n0.750000 0.250000 0.750000 Co\n0.250000 0.250000 0.250000 Co\n0.750000 0.250000 0.250000 Co\n0.250000 0.250000 0.750000 Co\n0.250000 0.750000 0.250000 Co\n0.750000 0.750000 0.750000 Co\n0.250000 0.750000 0.750000 Co\n0.750000 0.750000 0.250000 Co\n0.500000 0.342832 0.195993 Sn\n0.000000 0.695993 0.157168 Sn\n0.000000 0.304007 0.842832 Sn\n0.000000 0.695993 0.842832 Sn\n0.304007 0.842832 0.000000 Sn\n0.842832 0.000000 0.695993 Sn\n0.842832 0.000000 0.304007 Sn\n0.695993 0.157168 0.000000 Sn\n0.157168 0.000000 0.695993 Sn\n0.695993 0.842832 0.000000 Sn\n0.157168 0.000000 0.304007 Sn\n0.804007 0.500000 0.657168 Sn\n0.195993 0.500000 0.657168 Sn\n0.342832 0.804007 0.500000 Sn\n0.500000 0.657168 0.195993 Sn\n0.500000 0.342832 0.804007 Sn\n0.000000 0.304007 0.157168 Sn\n0.500000 0.500000 0.500000 Sn\n0.000000 0.000000 0.000000 Sn\n0.500000 0.657168 0.804007 Sn\n0.342832 0.195993 0.500000 Sn\n0.657168 0.195993 0.500000 Sn\n0.195993 0.500000 0.342832 Sn\n0.804007 0.500000 0.342832 Sn\n0.304007 0.157168 0.000000 Sn\n0.657168 0.804007 0.500000 Sn\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Ce",
"Co",
"Sn"
],
"chemical_system": "Ce-Co-Sn",
"density": 8.195405942344719,
"density_atomic": 0.044881231553092274,
"volume": 891.2411405797094,
"volume_molar": 13.417948999184896,
"formula_full": "Ce6 Co8 Sn26",
"formula_reduced": "Ce3Co4Sn13",
"formula_anonymous": "A3B4C13",
"energy_above_hull": 1.5692016099999997,
"spacegroup": 223
},
{
"id": "jvasp-32793",
"created_at": "2022-09-04T14:38:07.677070Z",
"updated_at": "2022-09-04T14:38:07.677080Z",
"structure_string": "Nb2 As2 P2 Cl26\n1.0\n9.294708 0.122786 0.000000\n-4.088701 8.348006 -0.000000\n0.000000 0.000000 11.413485\nNb As P Cl\n2 2 2 26\ndirect\n0.789744 0.210256 0.501994 Nb\n0.210256 0.789744 0.001994 Nb\n0.452395 0.547606 0.852869 As\n0.547606 0.452395 0.352869 As\n0.864998 0.135003 0.036505 P\n0.135003 0.864998 0.536505 P\n0.089179 0.910822 0.876255 Cl\n0.977483 0.682025 0.118682 Cl\n0.916637 0.761142 0.596821 Cl\n0.083363 0.238859 0.096820 Cl\n0.334187 0.665814 0.121477 Cl\n0.132304 0.867697 0.364931 Cl\n0.103966 0.555384 0.879298 Cl\n0.665814 0.334187 0.621477 Cl\n0.896034 0.444616 0.379298 Cl\n0.625457 0.713459 0.369844 Cl\n0.713459 0.625457 0.869844 Cl\n0.444616 0.896035 0.879298 Cl\n0.761142 0.916637 0.096820 Cl\n0.444622 0.555379 0.656735 Cl\n0.910822 0.089179 0.376254 Cl\n0.682025 0.977483 0.618682 Cl\n0.317976 0.022518 0.118682 Cl\n0.374544 0.286542 0.869844 Cl\n0.745961 0.254039 0.087950 Cl\n0.238859 0.083363 0.596821 Cl\n0.022518 0.317976 0.618682 Cl\n0.555378 0.444622 0.156735 Cl\n0.254039 0.745962 0.587950 Cl\n0.286542 0.374544 0.369844 Cl\n0.867696 0.132304 0.864931 Cl\n0.555384 0.103966 0.379298 Cl\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Nb",
"As",
"P",
"Cl"
],
"chemical_system": "As-Cl-Nb-P",
"density": 2.457999550347711,
"density_atomic": 0.03590147526508965,
"volume": 891.3282744989754,
"volume_molar": 16.774076038752337,
"formula_full": "Nb2 As2 P2 Cl26",
"formula_reduced": "NbAsPCl13",
"formula_anonymous": "ABCD13",
"energy_above_hull": 0.8868030954687499,
"spacegroup": 36
},
{
"id": "jvasp-97998",
"created_at": "2022-09-04T14:35:57.019056Z",
"updated_at": "2022-09-04T14:35:57.019086Z",
"structure_string": "K4 P4 Se24\n1.0\n6.789450 0.000000 0.000000\n0.000000 11.189078 0.000000\n0.000000 0.000000 11.750679\nK P Se\n4 4 24\ndirect\n0.821901 0.353545 0.868405 K\n0.178099 0.853545 0.131595 K\n0.178099 0.353545 0.368405 K\n0.821901 0.853545 0.631595 K\n0.232610 0.657706 0.823108 P\n0.767390 0.157706 0.176892 P\n0.767390 0.657706 0.323108 P\n0.232610 0.157706 0.676892 P\n0.260722 0.137073 0.870085 Se\n0.260722 0.637073 0.629915 Se\n0.739278 0.137073 0.370085 Se\n0.732280 0.543266 0.599511 Se\n0.336746 0.478077 0.907598 Se\n0.267720 0.543266 0.099511 Se\n0.732280 0.043266 0.900489 Se\n0.739278 0.637073 0.129915 Se\n0.663254 0.978078 0.092402 Se\n0.267720 0.043266 0.400489 Se\n0.559561 0.804107 0.361729 Se\n0.937656 0.955272 0.376352 Se\n0.440439 0.804107 0.861729 Se\n0.559561 0.304107 0.138271 Se\n0.663254 0.478077 0.407598 Se\n0.062344 0.455271 0.623648 Se\n0.062344 0.955272 0.876352 Se\n0.937656 0.455271 0.123648 Se\n0.916156 0.186664 0.636618 Se\n0.083844 0.686664 0.363382 Se\n0.083844 0.186664 0.136618 Se\n0.916156 0.686664 0.863382 Se\n0.440439 0.304107 0.638271 Se\n0.336746 0.978078 0.592402 Se\n",
"nsites": 32,
"nelements": 3,
"elements": [
"K",
"P",
"Se"
],
"chemical_system": "K-P-Se",
"density": 4.046523236952698,
"density_atomic": 0.035847437814302746,
"volume": 892.6718881769659,
"volume_molar": 16.79936175967709,
"formula_full": "K4 P4 Se24",
"formula_reduced": "KPSe6",
"formula_anonymous": "ABC6",
"energy_above_hull": 1.4698017124999998,
"spacegroup": 29
},
{
"id": "jvasp-95587",
"created_at": "2022-09-04T14:36:12.352500Z",
"updated_at": "2022-09-04T14:36:12.352526Z",
"structure_string": "Na12 Li12 Al8 F48\n1.0\n9.905356 0.000000 -3.502072\n-4.952678 8.578290 -3.502072\n-0.000000 -0.000000 10.506217\nNa Li Al F\n12 12 8 48\ndirect\n0.375000 0.125000 0.250000 Na\n0.375000 0.750000 0.125000 Na\n0.750000 0.125000 0.375000 Na\n0.125000 0.250000 0.375000 Na\n0.250000 0.375000 0.125000 Na\n0.875000 0.750000 0.625001 Na\n0.750000 0.625000 0.875001 Na\n0.625000 0.875000 0.750001 Na\n0.250000 0.875000 0.625000 Na\n0.625000 0.250000 0.875001 Na\n0.875000 0.625000 0.250000 Na\n0.125000 0.375000 0.750000 Na\n0.250000 0.625000 0.375000 Li\n0.750000 0.375000 0.625001 Li\n0.625000 0.750000 0.375000 Li\n0.375000 0.625000 0.750000 Li\n0.125000 0.875000 0.250000 Li\n0.750000 0.875000 0.125000 Li\n0.625000 0.375000 0.250000 Li\n0.875000 0.125000 0.750001 Li\n0.125000 0.750000 0.875000 Li\n0.875000 0.250000 0.125000 Li\n0.250000 0.125000 0.875000 Li\n0.375000 0.250000 0.625000 Li\n0.500000 0.000000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n-0.000000 0.500000 0.500000 Al\n0.500000 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.500000 0.500000 0.500000 Al\n-0.000000 0.500000 0.000000 Al\n0.000000 0.000000 0.000000 Al\n0.686600 0.670904 0.075930 F\n0.389330 0.313400 0.484305 F\n0.924070 0.110670 0.594975 F\n0.170904 0.484304 0.594974 F\n0.186600 0.575930 0.170904 F\n0.186600 0.110670 0.015696 F\n0.575930 0.170904 0.186600 F\n0.594974 0.170904 0.484305 F\n0.170904 0.186600 0.575930 F\n0.905026 0.389330 0.575930 F\n0.329096 0.905026 0.015696 F\n0.329096 0.924070 0.313401 F\n0.015696 0.186600 0.110670 F\n0.484305 0.389330 0.313401 F\n0.594974 0.924070 0.110670 F\n0.905026 0.015696 0.329096 F\n0.389330 0.575930 0.905026 F\n0.484305 0.594974 0.170904 F\n0.110670 0.015696 0.186600 F\n0.575930 0.905026 0.389331 F\n0.313400 0.484304 0.389331 F\n0.924070 0.313400 0.329096 F\n0.313400 0.329096 0.924071 F\n0.686600 0.515696 0.610670 F\n0.984305 0.670904 0.094975 F\n0.670904 0.094974 0.984305 F\n0.610670 0.686600 0.515696 F\n0.515696 0.610670 0.686600 F\n0.075930 0.889330 0.405026 F\n0.405026 0.075930 0.889331 F\n0.094974 0.984304 0.670904 F\n0.110670 0.594974 0.924070 F\n0.515696 0.405026 0.829096 F\n0.889330 0.984304 0.813401 F\n0.424070 0.094974 0.610670 F\n0.829096 0.515696 0.405026 F\n0.984305 0.813400 0.889331 F\n0.075930 0.686600 0.670904 F\n0.670904 0.075930 0.686600 F\n0.094974 0.610670 0.424070 F\n0.829096 0.813400 0.424071 F\n0.405026 0.829096 0.515696 F\n0.424070 0.829096 0.813401 F\n0.813400 0.889330 0.984305 F\n0.813401 0.424070 0.829097 F\n0.889331 0.405026 0.075930 F\n0.015695 0.329096 0.905026 F\n0.610670 0.424070 0.094974 F\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Na",
"Li",
"Al",
"F"
],
"chemical_system": "Al-F-Li-Na",
"density": 2.76583833579197,
"density_atomic": 0.08961336955093825,
"volume": 892.7239361814891,
"volume_molar": 6.7201365043827295,
"formula_full": "Na12 Li12 Al8 F48",
"formula_reduced": "Na3Li3Al2F12",
"formula_anonymous": "A2B3C3D12",
"energy_above_hull": 0.1746866123749998,
"spacegroup": 230
},
{
"id": "jvasp-31900",
"created_at": "2022-09-04T14:38:29.945567Z",
"updated_at": "2022-09-04T14:38:29.945600Z",
"structure_string": "Nb2 Te8 I12\n1.0\n7.547478 0.188301 -2.340290\n-2.736860 9.788761 -4.120818\n-0.135647 -0.147704 12.125172\nNb Te I\n2 8 12\ndirect\n0.489243 0.346909 0.458421 Nb\n0.510757 0.653092 0.541579 Nb\n0.569814 0.855424 0.803756 Te\n0.737962 0.519222 0.420158 Te\n0.262038 0.480778 0.579841 Te\n0.519221 0.210280 0.627379 Te\n0.794002 0.556175 0.665548 Te\n0.480779 0.789721 0.372620 Te\n0.430186 0.144576 0.196244 Te\n0.205997 0.443826 0.334451 Te\n0.141107 0.183414 0.016674 I\n0.244006 0.829710 0.552059 I\n0.841368 0.352716 0.858009 I\n0.858893 0.816586 0.983326 I\n0.279324 0.270173 0.760276 I\n0.808443 0.911732 0.648651 I\n0.692934 0.225124 0.107540 I\n0.191557 0.088269 0.351349 I\n0.158632 0.647285 0.141991 I\n0.307066 0.774876 0.892459 I\n0.720676 0.729827 0.239724 I\n0.755994 0.170290 0.447941 I\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Nb",
"Te",
"I"
],
"chemical_system": "I-Nb-Te",
"density": 5.07250667591455,
"density_atomic": 0.0246217239683544,
"volume": 893.5198862710009,
"volume_molar": 24.458647849923455,
"formula_full": "Nb2 Te8 I12",
"formula_reduced": "Nb(Te2I3)2",
"formula_anonymous": "AB4C6",
"energy_above_hull": 0.7728552833333334,
"spacegroup": 2
},
{
"id": "jvasp-31775",
"created_at": "2022-09-04T14:38:39.424994Z",
"updated_at": "2022-09-04T14:38:39.425005Z",
"structure_string": "Nb2 W12 Se28\n1.0\n0.338816 5.802961 0.000000\n0.000000 0.000000 13.085958\n11.559562 -3.586111 0.000000\nNb W Se\n2 12 28\ndirect\n0.335550 0.250000 0.999893 Nb\n0.093019 0.750000 0.857250 Nb\n0.045795 0.250000 0.428181 W\n0.810968 0.750000 0.285334 W\n0.908408 0.250000 0.144572 W\n0.664756 0.750000 0.001778 W\n0.763815 0.250000 0.855365 W\n0.520164 0.750000 0.712572 W\n0.617603 0.250000 0.571809 W\n0.382778 0.750000 0.428961 W\n0.475358 0.250000 0.287988 W\n0.241133 0.750000 0.145122 W\n0.953215 0.750000 0.569156 W\n0.187440 0.250000 0.712021 W\n0.752277 0.621697 0.857181 Se\n0.336019 0.621066 0.003690 Se\n0.239204 0.121192 0.146447 Se\n0.239204 0.378808 0.146447 Se\n0.336019 0.878934 0.003690 Se\n0.478809 0.622156 0.286992 Se\n0.379576 0.122151 0.429892 Se\n0.379576 0.377849 0.429892 Se\n0.478809 0.877844 0.286992 Se\n0.620841 0.622553 0.571190 Se\n0.521728 0.122520 0.713994 Se\n0.189369 0.878809 0.710697 Se\n0.092550 0.378934 0.853452 Se\n0.092550 0.121066 0.853452 Se\n0.189369 0.621192 0.710697 Se\n0.048996 0.877848 0.427251 Se\n0.949764 0.377844 0.570151 Se\n0.949764 0.122156 0.570151 Se\n0.048996 0.622152 0.427251 Se\n0.906844 0.877480 0.143148 Se\n0.521728 0.377480 0.713994 Se\n0.807731 0.122553 0.285954 Se\n0.906844 0.622520 0.143148 Se\n0.752277 0.878303 0.857181 Se\n0.676293 0.378303 0.999962 Se\n0.676293 0.121697 0.999962 Se\n0.620841 0.877447 0.571190 Se\n0.807731 0.377447 0.285954 Se\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Nb",
"W",
"Se"
],
"chemical_system": "Nb-Se-W",
"density": 8.55216331196388,
"density_atomic": 0.04699554000940947,
"volume": 893.701827696644,
"volume_molar": 12.814281437758233,
"formula_full": "Nb2 W12 Se28",
"formula_reduced": "Nb(W3Se7)2",
"formula_anonymous": "AB6C14",
"energy_above_hull": 4.34390173968254,
"spacegroup": 11
}
]
}