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{
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"results": [
{
"id": "jvasp-116961",
"created_at": "2022-09-04T14:38:48.482303Z",
"updated_at": "2022-09-04T14:38:48.482314Z",
"structure_string": "Na12 Sb4 Se12\n1.0\n8.977083 -0.000000 0.000000\n0.000000 8.977083 0.000000\n-0.000000 -0.000000 8.977083\nNa Sb Se\n12 4 12\ndirect\n0.918169 0.418169 0.081831 Na\n0.418169 0.081831 0.918169 Na\n0.081831 0.918169 0.418169 Na\n0.581831 0.581831 0.581831 Na\n0.176216 0.676216 0.823783 Na\n0.676216 0.823783 0.176216 Na\n0.823783 0.176216 0.676216 Na\n0.323784 0.323784 0.323784 Na\n0.685949 0.185950 0.314050 Na\n0.185950 0.314050 0.685949 Na\n0.314050 0.685949 0.185950 Na\n0.814050 0.814050 0.814050 Na\n0.039119 0.039119 0.039119 Sb\n0.539119 0.460881 0.960881 Sb\n0.960881 0.539119 0.460881 Sb\n0.460881 0.960881 0.539119 Sb\n0.997916 0.759471 0.115852 Se\n0.884148 0.497916 0.740528 Se\n0.259471 0.384148 0.002084 Se\n0.497916 0.740528 0.884148 Se\n0.384148 0.002084 0.259471 Se\n0.759471 0.115852 0.997916 Se\n0.002084 0.259471 0.384148 Se\n0.115852 0.997916 0.759471 Se\n0.740528 0.884148 0.497916 Se\n0.502084 0.240529 0.615852 Se\n0.615852 0.502084 0.240529 Se\n0.240529 0.615852 0.502084 Se\n",
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],
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"formula_full": "Na12 Sb4 Se12",
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"spacegroup": 198
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{
"id": "jvasp-117230",
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"updated_at": "2022-09-04T14:38:49.609169Z",
"structure_string": "As4 Rh4 S4\n1.0\n5.856399 -0.000000 0.000000\n0.000000 5.856399 0.000000\n0.000000 -0.000000 5.856399\nAs Rh S\n4 4 4\ndirect\n0.116813 0.883187 0.383187 As\n0.883187 0.383187 0.116813 As\n0.383187 0.116813 0.883187 As\n0.616813 0.616813 0.616813 As\n0.496699 0.503301 0.003301 Rh\n0.503301 0.003301 0.496699 Rh\n0.003301 0.496699 0.503301 Rh\n0.996699 0.996699 0.996699 Rh\n0.886277 0.113723 0.613723 S\n0.113723 0.613723 0.886277 S\n0.613723 0.886277 0.113723 S\n0.386277 0.386277 0.386277 S\n",
"nsites": 12,
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"elements": [
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"Rh",
"S"
],
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"density": 6.940858777956945,
"density_atomic": 0.059743308924799586,
"volume": 200.85931321789866,
"volume_molar": 10.080025476292617,
"formula_full": "As4 Rh4 S4",
"formula_reduced": "AsRhS",
"formula_anonymous": "ABC",
"energy_above_hull": 1.8842315833333327,
"spacegroup": 198
},
{
"id": "jvasp-119566",
"created_at": "2022-09-04T14:38:52.034316Z",
"updated_at": "2022-09-04T14:38:52.034341Z",
"structure_string": "Bi4 Pt4 Se4\n1.0\n6.563512 0.000000 0.000000\n0.000000 6.563512 0.000000\n0.000000 0.000000 6.563512\nBi Pt Se\n4 4 4\ndirect\n0.128906 0.628906 0.871094 Bi\n0.628906 0.871094 0.128906 Bi\n0.871094 0.128906 0.628906 Bi\n0.371094 0.371094 0.371094 Bi\n0.489118 0.989118 0.510882 Pt\n0.989118 0.510882 0.489118 Pt\n0.510882 0.489118 0.989118 Pt\n0.010882 0.010882 0.010882 Pt\n0.879370 0.379370 0.120630 Se\n0.379370 0.120630 0.879370 Se\n0.120630 0.879370 0.379370 Se\n0.620629 0.620629 0.620629 Se\n",
"nsites": 12,
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"elements": [
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],
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"density": 11.34669308137615,
"density_atomic": 0.042439708793290266,
"volume": 282.75406078887147,
"volume_molar": 14.18987295443484,
"formula_full": "Bi4 Pt4 Se4",
"formula_reduced": "BiPtSe",
"formula_anonymous": "ABC",
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"spacegroup": 198
},
{
"id": "jvasp-120506",
"created_at": "2022-09-04T14:38:52.924678Z",
"updated_at": "2022-09-04T14:38:52.924713Z",
"structure_string": "Sb4 Te4 Pt4\n1.0\n6.662989 -0.000000 0.000000\n0.000000 6.662989 0.000000\n0.000000 0.000000 6.662989\nSb Te Pt\n4 4 4\ndirect\n0.127157 0.872843 0.372843 Sb\n0.872843 0.372843 0.127157 Sb\n0.372843 0.127157 0.872843 Sb\n0.627157 0.627157 0.627157 Sb\n0.872690 0.127310 0.627310 Te\n0.127310 0.627310 0.872690 Te\n0.627310 0.872690 0.127310 Te\n0.372690 0.372690 0.372690 Te\n0.506073 0.493927 0.993927 Pt\n0.493927 0.993927 0.506073 Pt\n0.993927 0.506073 0.493927 Pt\n0.006073 0.006073 0.006073 Pt\n",
"nsites": 12,
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"elements": [
"Sb",
"Te",
"Pt"
],
"chemical_system": "Pt-Sb-Te",
"density": 9.979731283300982,
"density_atomic": 0.04056709949225301,
"volume": 295.8062111956416,
"volume_molar": 14.844888679187015,
"formula_full": "Sb4 Te4 Pt4",
"formula_reduced": "SbTePt",
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"spacegroup": 198
},
{
"id": "jvasp-120505",
"created_at": "2022-09-04T14:38:53.107780Z",
"updated_at": "2022-09-04T14:38:53.107811Z",
"structure_string": "Sb4 Te4 Rh4\n1.0\n6.496760 0.000000 0.000000\n0.000000 6.496760 0.000000\n-0.000000 0.000000 6.496760\nSb Te Rh\n4 4 4\ndirect\n0.127533 0.872467 0.372467 Sb\n0.872467 0.372467 0.127533 Sb\n0.372467 0.127533 0.872467 Sb\n0.627533 0.627533 0.627533 Sb\n0.872997 0.127003 0.627003 Te\n0.127003 0.627003 0.872997 Te\n0.627003 0.872997 0.127003 Te\n0.372997 0.372997 0.372997 Te\n0.502306 0.497694 0.997694 Rh\n0.497694 0.997694 0.502306 Rh\n0.997694 0.502306 0.497694 Rh\n0.002306 0.002306 0.002306 Rh\n",
"nsites": 12,
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"elements": [
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"Te",
"Rh"
],
"chemical_system": "Rh-Sb-Te",
"density": 8.532744265668722,
"density_atomic": 0.04376135646666866,
"volume": 274.2145346691878,
"volume_molar": 13.761321051797909,
"formula_full": "Sb4 Te4 Rh4",
"formula_reduced": "SbTeRh",
"formula_anonymous": "ABC",
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"spacegroup": 198
},
{
"id": "jvasp-122045",
"created_at": "2022-09-04T14:38:54.985310Z",
"updated_at": "2022-09-04T14:38:54.985329Z",
"structure_string": "In4 H4 O8\n1.0\n5.392018 -0.000000 0.000000\n0.000000 5.392018 0.000000\n-0.000000 -0.000000 5.392018\nIn H O\n4 4 8\ndirect\n0.489819 0.989819 0.510181 In\n0.989819 0.510181 0.489819 In\n0.510181 0.489819 0.989819 In\n0.010181 0.010181 0.010181 In\n0.023614 0.523614 0.976386 H\n0.523614 0.976386 0.023614 H\n0.976386 0.023614 0.523614 H\n0.476386 0.476386 0.476386 H\n0.136088 0.636089 0.863912 O\n0.636089 0.863912 0.136088 O\n0.863912 0.136088 0.636089 O\n0.363912 0.363912 0.363912 O\n0.865553 0.365553 0.134447 O\n0.365553 0.134447 0.865553 O\n0.134447 0.865553 0.365553 O\n0.634447 0.634447 0.634447 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"In",
"H",
"O"
],
"chemical_system": "H-In-O",
"density": 6.263285557743739,
"density_atomic": 0.10206244844223661,
"volume": 156.76676627109705,
"volume_molar": 5.900447081091043,
"formula_full": "In4 H4 O8",
"formula_reduced": "InHO2",
"formula_anonymous": "ABC2",
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"spacegroup": 198
},
{
"id": "jvasp-121795",
"created_at": "2022-09-04T14:38:55.559104Z",
"updated_at": "2022-09-04T14:38:55.559131Z",
"structure_string": "Ba4 Si4 Pd4\n1.0\n6.730247 -0.000000 0.000000\n0.000000 6.730247 0.000000\n-0.000000 -0.000000 6.730247\nBa Si Pd\n4 4 4\ndirect\n0.366497 0.866498 0.633503 Ba\n0.866498 0.633503 0.366497 Ba\n0.633503 0.366497 0.866498 Ba\n0.133503 0.133503 0.133503 Ba\n0.657291 0.157290 0.342710 Si\n0.157290 0.342710 0.657291 Si\n0.342710 0.657291 0.157290 Si\n0.842710 0.842710 0.842710 Si\n0.092978 0.592978 0.907022 Pd\n0.592978 0.907022 0.092978 Pd\n0.907022 0.092978 0.592978 Pd\n0.407022 0.407022 0.407022 Pd\n",
"nsites": 12,
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"elements": [
"Ba",
"Si",
"Pd"
],
"chemical_system": "Ba-Pd-Si",
"density": 5.92266895629122,
"density_atomic": 0.03936300421251376,
"volume": 304.8547802706868,
"volume_molar": 15.298986651241224,
"formula_full": "Ba4 Si4 Pd4",
"formula_reduced": "BaSiPd",
"formula_anonymous": "ABC",
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"spacegroup": 198
},
{
"id": "jvasp-91548",
"created_at": "2022-09-04T14:36:01.688216Z",
"updated_at": "2022-09-04T14:36:01.688238Z",
"structure_string": "H4 C4\n1.0\n-2.159027 -2.159027 2.159027\n-2.159027 2.159027 -2.159027\n2.159027 -2.159027 -2.159027\nH C\n4 4\ndirect\n0.386064 0.000000 0.500001 H\n0.500001 0.386064 0.000000 H\n0.000000 0.500001 0.386064 H\n0.113937 0.113937 0.113937 H\n0.676944 0.000000 0.500001 C\n0.500001 0.676944 0.000000 C\n0.000000 0.500001 0.676944 C\n0.823058 0.823058 0.823058 C\n",
"nsites": 8,
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"elements": [
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],
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"density": 2.1480307527671276,
"density_atomic": 0.19872649607705137,
"volume": 40.25633298993102,
"volume_molar": 3.0303662968349534,
"formula_full": "H4 C4",
"formula_reduced": "HC",
"formula_anonymous": "AB",
"energy_above_hull": 2.939715,
"spacegroup": 199
},
{
"id": "jvasp-90675",
"created_at": "2022-09-04T14:36:11.577141Z",
"updated_at": "2022-09-04T14:36:11.577163Z",
"structure_string": "U4 Co4\n1.0\n-3.158205 -3.158205 3.158205\n-3.158205 3.158205 -3.158205\n3.158205 -3.158205 -3.158205\nU Co\n4 4\ndirect\n0.569430 -0.000000 0.500001 U\n0.500001 0.569430 0.000000 U\n0.000000 0.500001 0.569430 U\n0.930572 0.930572 0.930572 U\n0.093433 -0.000000 0.500001 Co\n0.500001 0.093433 -0.000000 Co\n0.000000 0.500001 0.093433 Co\n0.406568 0.406568 0.406568 Co\n",
"nsites": 8,
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"elements": [
"U",
"Co"
],
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"density": 15.654138797844862,
"density_atomic": 0.06349054358284344,
"volume": 126.00301633205389,
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"formula_full": "U4 Co4",
"formula_reduced": "UCo",
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"spacegroup": 199
},
{
"id": "jvasp-96942",
"created_at": "2022-09-04T14:36:17.738547Z",
"updated_at": "2022-09-04T14:36:17.738568Z",
"structure_string": "Si12 O24\n1.0\n8.302035 -0.000000 -2.935213\n-4.151018 7.189773 -2.935213\n-0.000000 -0.000000 8.805639\nSi O\n12 24\ndirect\n0.885292 0.537627 0.616276 Si\n0.652336 0.614708 0.230984 Si\n0.230983 0.652335 0.614708 Si\n0.614708 0.230984 0.652336 Si\n0.962372 0.847664 0.078649 Si\n0.269016 0.883724 0.421352 Si\n0.421352 0.269016 0.883725 Si\n0.078648 0.962372 0.847665 Si\n0.616276 0.885292 0.537628 Si\n0.847665 0.078648 0.962373 Si\n0.537628 0.616276 0.885293 Si\n0.883724 0.421352 0.269017 Si\n0.117281 0.905714 0.012116 O\n0.487884 0.393598 0.105166 O\n0.594286 0.711567 0.106402 O\n0.581681 0.250000 0.831681 O\n0.106401 0.594285 0.711567 O\n0.711567 0.106402 0.594286 O\n0.668319 0.918319 0.750000 O\n0.105165 0.487884 0.393599 O\n0.012116 0.117281 0.905715 O\n0.394835 0.788433 0.382719 O\n0.918319 0.750000 0.668320 O\n0.788433 0.382718 0.394835 O\n0.250000 0.831681 0.581681 O\n0.393599 0.105165 0.487884 O\n0.073013 0.823013 0.250000 O\n0.750000 0.426987 0.676988 O\n0.382719 0.394835 0.788433 O\n0.823013 0.250000 0.073013 O\n0.831681 0.581681 0.250000 O\n0.905715 0.012116 0.117282 O\n0.250000 0.073013 0.823013 O\n0.426987 0.676987 0.750000 O\n0.750000 0.668319 0.918320 O\n0.676987 0.750000 0.426988 O\n",
"nsites": 36,
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"elements": [
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],
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"density": 2.2778794347241322,
"density_atomic": 0.06849232126341742,
"volume": 525.6063648587135,
"volume_molar": 8.792431982030807,
"formula_full": "Si12 O24",
"formula_reduced": "SiO2",
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"spacegroup": 199
},
{
"id": "jvasp-97878",
"created_at": "2022-09-04T14:36:20.035257Z",
"updated_at": "2022-09-04T14:36:20.035283Z",
"structure_string": "Li8 Ca12 Be12 Si12 O48 F8\n1.0\n10.536033 0.000000 -3.725050\n-5.268017 9.124473 -3.725050\n0.000000 0.000000 11.175151\nLi Ca Be Si O F\n8 12 12 12 48 8\ndirect\n0.500000 -0.000000 0.039776 Li\n0.039775 0.500000 -0.000000 Li\n-0.000000 0.039776 0.500000 Li\n-0.000000 0.543322 0.500000 Li\n0.543322 0.500000 -0.000000 Li\n0.956677 0.956677 0.956677 Li\n0.460224 0.460224 0.460224 Li\n0.500000 -0.000000 0.543322 Li\n0.336125 0.086125 0.250000 Ca\n0.413875 0.750000 0.163875 Ca\n0.086125 0.250000 0.336125 Ca\n0.656227 0.250000 0.906227 Ca\n0.843772 0.750000 0.593772 Ca\n0.906227 0.656227 0.250000 Ca\n0.163875 0.413875 0.750000 Ca\n0.749999 0.593772 0.843772 Ca\n0.249999 0.906227 0.656227 Ca\n0.593772 0.843772 0.750000 Ca\n0.750000 0.163875 0.413875 Ca\n0.250000 0.336125 0.086125 Ca\n0.459641 0.235791 0.035286 Be\n0.264208 0.723850 0.799495 Be\n0.075644 0.776149 0.040358 Be\n0.799495 0.264209 0.723850 Be\n0.235791 0.035286 0.459641 Be\n0.464713 0.700505 0.424355 Be\n0.035286 0.459641 0.235791 Be\n0.040359 0.075645 0.776150 Be\n0.776149 0.040359 0.075645 Be\n0.723850 0.799495 0.264209 Be\n0.424355 0.464714 0.700505 Be\n0.700505 0.424355 0.464714 Be\n0.531460 0.734708 0.955946 Si\n0.544053 0.278761 0.575513 Si\n0.221238 0.765292 0.296752 Si\n0.924486 0.203248 0.968540 Si\n0.296752 0.221239 0.765292 Si\n0.955946 0.531460 0.734708 Si\n0.968539 0.924486 0.203247 Si\n0.575513 0.544053 0.278761 Si\n0.278761 0.575513 0.544053 Si\n0.203247 0.968540 0.924486 Si\n0.734707 0.955946 0.531460 Si\n0.765292 0.296752 0.221239 Si\n0.595299 0.206936 0.088854 O\n0.859953 0.409554 0.182365 O\n0.273298 0.449073 0.590429 O\n0.591122 0.707743 0.094291 O\n0.409554 0.182366 0.859953 O\n0.411145 0.618082 0.506445 O\n0.888363 0.881918 0.293064 O\n0.088854 0.595299 0.206936 O\n0.772811 0.090446 0.950399 O\n0.496832 0.405709 0.113452 O\n0.618082 0.506445 0.411146 O\n0.175775 0.226702 0.817131 O\n0.449073 0.590429 0.273298 O\n0.881918 0.293064 0.888363 O\n0.324225 0.141356 0.050926 O\n0.094291 0.591123 0.707743 O\n0.317634 0.727188 0.677588 O\n0.640046 0.822412 0.549601 O\n0.226701 0.817131 0.175775 O\n0.908877 0.003168 0.116620 O\n0.293063 0.888363 0.881918 O\n0.707743 0.094291 0.591123 O\n0.003168 0.116620 0.908877 O\n0.383379 0.386548 0.792257 O\n0.182365 0.859953 0.409554 O\n0.506445 0.411146 0.618082 O\n0.549600 0.640046 0.822412 O\n0.727188 0.677588 0.317634 O\n0.909570 0.358644 0.682869 O\n0.677588 0.317634 0.727188 O\n0.950399 0.772811 0.090445 O\n0.682868 0.909570 0.358644 O\n0.386547 0.792257 0.383379 O\n0.904700 0.993555 0.611636 O\n0.141356 0.050926 0.324225 O\n0.792257 0.383380 0.386548 O\n0.611636 0.904700 0.993554 O\n0.822412 0.549601 0.640046 O\n0.090445 0.950399 0.772811 O\n0.817131 0.175775 0.226702 O\n0.050926 0.324225 0.141356 O\n0.206936 0.088854 0.595299 O\n0.993554 0.611637 0.904700 O\n0.116620 0.908877 0.003168 O\n0.113452 0.496832 0.405709 O\n0.405709 0.113452 0.496832 O\n0.358644 0.682869 0.909570 O\n0.590429 0.273298 0.449073 O\n0.500000 -0.000000 0.209132 F\n-0.000000 0.709169 0.500000 F\n0.709169 0.500000 -0.000000 F\n0.500000 -0.000000 0.709169 F\n-0.000000 0.209132 0.500000 F\n0.209132 0.500000 -0.000000 F\n0.290868 0.290868 0.290868 F\n0.790830 0.790830 0.790830 F\n",
"nsites": 100,
"nelements": 6,
"elements": [
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"Ca",
"Be",
"Si",
"O",
"F"
],
"chemical_system": "Be-Ca-F-Li-O-Si",
"density": 2.9391971807863135,
"density_atomic": 0.09308113864463692,
"volume": 1074.3315075009746,
"volume_molar": 6.469775561073864,
"formula_full": "Li8 Ca12 Be12 Si12 O48 F8",
"formula_reduced": "Li2Ca3Be3Si3(O6F)2",
"formula_anonymous": "A2B2C3D3E3F12",
"energy_above_hull": 2.1008739169999995,
"spacegroup": 199
},
{
"id": "jvasp-57383",
"created_at": "2022-09-04T14:36:35.792669Z",
"updated_at": "2022-09-04T14:36:35.792687Z",
"structure_string": "Ba6 Fe4 Br4 O10\n1.0\n8.302818 0.000000 -2.935489\n-4.151409 7.190452 -2.935489\n-0.000000 -0.000000 8.806469\nBa Fe Br O\n6 4 4 10\ndirect\n0.651249 0.401249 0.250000 Ba\n0.250000 0.651249 0.401249 Ba\n0.848751 0.098751 0.750000 Ba\n0.401249 0.250000 0.651249 Ba\n0.098751 0.750000 0.848751 Ba\n0.750000 0.848751 0.098751 Ba\n-0.000000 0.312545 0.500000 Fe\n0.187455 0.187455 0.187455 Fe\n0.500000 1.000000 0.312545 Fe\n0.312545 0.500000 1.000000 Fe\n0.500000 0.000000 0.881401 Br\n0.881401 0.500000 -0.000000 Br\n0.618599 0.618599 0.618599 Br\n1.000000 0.881400 0.500000 Br\n0.979048 0.979048 0.979048 O\n0.111874 0.361874 0.750000 O\n1.000000 0.520952 0.500000 O\n0.750000 0.111874 0.361874 O\n0.520952 0.500000 -0.000000 O\n0.138126 0.250000 0.388126 O\n0.250000 0.388126 0.138126 O\n0.388126 0.138126 0.250000 O\n0.361874 0.750000 0.111874 O\n0.500000 0.000000 0.520952 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Ba",
"Fe",
"Br",
"O"
],
"chemical_system": "Ba-Br-Fe-O",
"density": 4.8227079417811325,
"density_atomic": 0.04564862719427332,
"volume": 525.755131646343,
"volume_molar": 13.192380866944202,
"formula_full": "Ba6 Fe4 Br4 O10",
"formula_reduced": "Ba3Fe2Br2O5",
"formula_anonymous": "A2B2C3D5",
"energy_above_hull": 1.648625385,
"spacegroup": 199
}
]
}