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{
"id": "jvasp-99719",
"created_at": "2022-09-04T14:36:20.600412Z",
"updated_at": "2022-09-04T14:36:20.600443Z",
"structure_string": "Rb2 Ag1 Mo1 Br6\n1.0\n6.607678 0.000000 3.814945\n2.202559 6.229779 3.814945\n-0.000000 -0.000000 7.629890\nRb Ag Mo Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750001 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Mo\n0.758806 0.241195 0.241195 Br\n0.241195 0.241195 0.758806 Br\n0.241195 0.758806 0.758806 Br\n0.241195 0.758806 0.241195 Br\n0.758806 0.241195 0.758806 Br\n0.758806 0.758806 0.241195 Br\n",
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{
"id": "jvasp-61639",
"created_at": "2022-09-04T14:36:20.598817Z",
"updated_at": "2022-09-04T14:36:20.598851Z",
"structure_string": "Na4 Be1 Al1 Si4 Cl1 O12\n1.0\n-4.335711 4.335711 4.469813\n4.335711 -4.335711 4.469813\n4.335711 4.335711 -4.469813\nNa Be Al Si Cl O\n4 1 1 4 1 12\ndirect\n0.971951 0.014798 0.349043 Na\n0.665754 0.622908 0.650956 Na\n0.377092 0.028048 0.042847 Na\n0.985201 0.334245 0.957153 Na\n0.750000 0.250000 0.500000 Be\n0.250000 0.750000 0.500000 Al\n0.490430 0.250311 0.732030 Si\n0.518281 0.758399 0.267970 Si\n0.749688 0.481718 0.240119 Si\n0.241600 0.509570 0.759881 Si\n0.000000 0.000000 0.000000 Cl\n0.306175 0.589239 0.017803 O\n0.410761 0.428563 0.716936 O\n0.003079 0.309708 0.610815 O\n0.690292 0.301109 0.693371 O\n0.607736 0.996921 0.306629 O\n0.282815 0.009914 0.566530 O\n0.443384 0.716285 0.433470 O\n0.283715 0.717184 0.727098 O\n0.990085 0.556616 0.272901 O\n0.711627 0.693824 0.283064 O\n0.571436 0.288373 0.982197 O\n0.698891 0.392263 0.389184 O\n",
"nsites": 23,
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"elements": [
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"Be",
"Al",
"Si",
"Cl",
"O"
],
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"density_atomic": 0.06843178018029611,
"volume": 336.10114977868864,
"volume_molar": 8.800210580717852,
"formula_full": "Na4 Be1 Al1 Si4 Cl1 O12",
"formula_reduced": "Na4BeAlSi4ClO12",
"formula_anonymous": "ABCD4E4F12",
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{
"id": "jvasp-92209",
"created_at": "2022-09-04T14:36:20.598395Z",
"updated_at": "2022-09-04T14:36:20.598425Z",
"structure_string": "Ge4 Rh4\n1.0\n3.432486 0.000000 0.000000\n-0.000000 5.688546 0.000000\n0.000000 0.000000 6.416331\nGe Rh\n4 4\ndirect\n0.750001 0.803944 0.570699 Ge\n0.250000 0.196057 0.429301 Ge\n0.750001 0.303944 0.929300 Ge\n0.250000 0.696057 0.070699 Ge\n0.750001 0.994744 0.205229 Rh\n0.250000 0.005257 0.794771 Rh\n0.750001 0.494743 0.294771 Rh\n0.250000 0.505257 0.705229 Rh\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Ge",
"Rh"
],
"chemical_system": "Ge-Rh",
"density": 9.306834286537201,
"density_atomic": 0.06385474549092954,
"volume": 125.28434556420535,
"volume_molar": 9.430999550151578,
"formula_full": "Ge4 Rh4",
"formula_reduced": "GeRh",
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"spacegroup": 62
},
{
"id": "jvasp-94925",
"created_at": "2022-09-04T14:36:20.588645Z",
"updated_at": "2022-09-04T14:36:20.588661Z",
"structure_string": "Cr2 Co1 Se4\n1.0\n0.000000 3.655406 -0.000000\n0.021751 -0.000000 6.310528\n5.518684 -1.827702 -3.059816\nCr Co Se\n2 1 4\ndirect\n0.740357 0.720449 0.480712 Cr\n0.259645 0.279551 0.519287 Cr\n0.000000 0.000000 0.000000 Co\n0.627764 0.970612 0.255526 Se\n0.372238 0.029387 0.744473 Se\n0.884678 0.554708 0.769355 Se\n0.115323 0.445291 0.230644 Se\n",
"nsites": 7,
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"elements": [
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"Co",
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],
"chemical_system": "Co-Cr-Se",
"density": 6.233124985287129,
"density_atomic": 0.054882264902062834,
"volume": 127.54575658441702,
"volume_molar": 10.972835707029374,
"formula_full": "Cr2 Co1 Se4",
"formula_reduced": "Cr2CoSe4",
"formula_anonymous": "AB2C4",
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"spacegroup": 12
},
{
"id": "jvasp-90636",
"created_at": "2022-09-04T14:36:20.584242Z",
"updated_at": "2022-09-04T14:36:20.584269Z",
"structure_string": "Mg3 Sb1 O4\n1.0\n4.595419 -0.000000 0.000000\n0.000000 4.595419 0.000000\n-0.000000 -0.000000 4.595419\nMg Sb O\n3 1 4\ndirect\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Sb\n0.500000 0.000000 0.000000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n",
"nsites": 8,
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"elements": [
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"density": 4.426130140337217,
"density_atomic": 0.08243556909050467,
"volume": 97.04548762460692,
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"formula_full": "Mg3 Sb1 O4",
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"formula_anonymous": "AB3C4",
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"spacegroup": 221
},
{
"id": "jvasp-66638",
"created_at": "2022-09-04T14:36:20.584102Z",
"updated_at": "2022-09-04T14:36:20.584130Z",
"structure_string": "Ba1 Li1 Tl1\n1.0\n0.000000 3.955148 3.955148\n3.955148 0.000000 3.955148\n3.955148 3.955148 -0.000000\nBa Li Tl\n1 1 1\ndirect\n0.750000 0.750000 0.750000 Ba\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Tl\n",
"nsites": 3,
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"elements": [
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"Li",
"Tl"
],
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"density": 4.678667400123229,
"density_atomic": 0.024243931110397878,
"volume": 123.74230838798839,
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"formula_full": "Ba1 Li1 Tl1",
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"formula_anonymous": "ABC",
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"spacegroup": 216
},
{
"id": "jvasp-94217",
"created_at": "2022-09-04T14:36:20.581262Z",
"updated_at": "2022-09-04T14:36:20.581282Z",
"structure_string": "Mg6 Co1 Cu1\n1.0\n5.857625 0.884645 0.000000\n-2.162688 5.515174 0.000000\n0.000000 0.000000 4.313930\nMg Co Cu\n6 1 1\ndirect\n0.166585 0.932380 0.250000 Mg\n0.567619 0.333414 0.250000 Mg\n0.628399 0.871600 0.250000 Mg\n0.342036 0.575315 0.750000 Mg\n0.924684 0.157963 0.750000 Mg\n0.865280 0.634719 0.750000 Mg\n0.441177 0.058823 0.750000 Co\n0.064220 0.435780 0.250000 Cu\n",
"nsites": 8,
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"Cu"
],
"chemical_system": "Co-Cu-Mg",
"density": 3.0181709674439365,
"density_atomic": 0.054193745868378315,
"volume": 147.6185096972222,
"volume_molar": 11.112243052226214,
"formula_full": "Mg6 Co1 Cu1",
"formula_reduced": "Mg6CoCu",
"formula_anonymous": "ABC6",
"energy_above_hull": 0.0,
"spacegroup": 38
},
{
"id": "jvasp-90489",
"created_at": "2022-09-04T14:36:20.578309Z",
"updated_at": "2022-09-04T14:36:20.578334Z",
"structure_string": "Fe1 H4 Cl2 O2\n1.0\n3.516069 0.045247 -0.326612\n-0.609412 5.500851 -0.784600\n0.053935 -0.036324 5.589463\nFe H Cl O\n1 4 2 2\ndirect\n-0.000000 -0.000002 0.000002 Fe\n0.836351 0.224077 0.602153 H\n0.163649 0.397846 0.775924 H\n0.836353 0.602155 0.224078 H\n0.163647 0.775922 0.397846 H\n0.556326 0.244142 0.244142 Cl\n0.443672 0.755858 0.755858 Cl\n1.000000 0.757616 0.242384 O\n-0.000001 0.242388 0.757612 O\n",
"nsites": 9,
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"elements": [
"Fe",
"H",
"Cl",
"O"
],
"chemical_system": "Cl-Fe-H-O",
"density": 2.4970554230181383,
"density_atomic": 0.08314121896435892,
"volume": 108.24955554065345,
"volume_molar": 7.243267340813921,
"formula_full": "Fe1 H4 Cl2 O2",
"formula_reduced": "FeH4(ClO)2",
"formula_anonymous": "AB2C2D4",
"energy_above_hull": 2.362472292777778,
"spacegroup": 12
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{
"id": "jvasp-95381",
"created_at": "2022-09-04T14:36:20.573799Z",
"updated_at": "2022-09-04T14:36:20.573820Z",
"structure_string": "Lu2 Cl6 O24\n1.0\n7.259265 0.011940 5.713906\n2.780918 6.705489 5.713906\n0.017846 0.011940 9.238254\nLu Cl O\n2 6 24\ndirect\n0.558582 0.558581 0.558581 Lu\n0.058581 0.058581 0.058581 Lu\n0.344209 0.967729 0.688478 Cl\n0.688480 0.344208 0.967729 Cl\n0.967730 0.688479 0.344208 Cl\n0.467730 0.844208 0.188479 Cl\n0.188479 0.467729 0.844207 Cl\n0.844209 0.188479 0.467729 Cl\n0.582761 0.626236 0.252238 O\n0.082761 0.752238 0.126236 O\n0.752239 0.126236 0.082760 O\n0.126236 0.082760 0.752238 O\n0.891831 0.343313 0.418771 O\n0.343314 0.418771 0.891829 O\n0.418771 0.891830 0.343313 O\n0.918772 0.843313 0.391830 O\n0.882758 0.204558 0.279363 O\n0.951767 -0.005367 0.575278 O\n-0.005366 0.575278 0.951765 O\n0.575278 0.951766 -0.005367 O\n0.075278 0.494633 0.451766 O\n0.494634 0.451766 0.075278 O\n0.451767 0.075278 0.494633 O\n0.252239 0.582760 0.626235 O\n0.626237 0.252238 0.582760 O\n0.382758 0.779363 0.704557 O\n0.704559 0.382758 0.779362 O\n0.779364 0.704558 0.382757 O\n0.279363 0.882758 0.204558 O\n0.204558 0.279363 0.882757 O\n0.391831 0.918771 0.843313 O\n0.843314 0.391830 0.918770 O\n",
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"elements": [
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],
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"density": 3.5056789607169554,
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"volume": 448.39494269919817,
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"formula_full": "Lu2 Cl6 O24",
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"spacegroup": 161
},
{
"id": "jvasp-14204",
"created_at": "2022-09-04T14:36:20.572588Z",
"updated_at": "2022-09-04T14:36:20.572613Z",
"structure_string": "Sb4 Cl16 F4\n1.0\n7.148617 -0.000000 3.079247\n3.574308 9.077364 1.539625\n-0.016760 -0.000001 9.876456\nSb Cl F\n4 16 4\ndirect\n0.080523 0.177945 0.724221 Sb\n0.741532 0.275779 0.177945 Sb\n0.982690 0.822055 0.275779 Sb\n0.195256 0.724221 0.822055 Sb\n0.275916 0.872691 0.212369 Cl\n0.511716 0.212369 0.127308 Cl\n0.851394 0.787631 0.872692 Cl\n0.360976 0.127308 0.787631 Cl\n0.300593 0.685956 0.569474 Cl\n0.129933 0.569474 0.314044 Cl\n0.013451 0.430525 0.685956 Cl\n0.556024 0.314044 0.430526 Cl\n0.833436 0.911127 0.516426 Cl\n0.255437 0.483574 0.911127 Cl\n0.260989 0.088873 0.483574 Cl\n0.035274 0.269680 0.196535 Cl\n0.501489 0.730320 0.803465 Cl\n0.768192 0.196535 0.730321 Cl\n0.695047 0.803465 0.269680 Cl\n0.650140 0.516426 0.088873 Cl\n0.093044 0.794477 0.043045 F\n0.930565 0.205523 0.956955 F\n0.863912 0.043045 0.205523 F\n0.112480 0.956954 0.794477 F\n",
"nsites": 24,
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],
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"density": 2.9264122704591267,
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"volume": 641.3576081744593,
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"formula_full": "Sb4 Cl16 F4",
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{
"id": "jvasp-3834",
"created_at": "2022-09-04T14:36:20.570792Z",
"updated_at": "2022-09-04T14:36:20.570814Z",
"structure_string": "K2 Pt1 Br6\n1.0\n6.292596 0.000000 3.633032\n2.097532 5.932717 3.633032\n0.000000 0.000000 7.266064\nK Pt Br\n2 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.749999 K\n0.000000 0.000000 0.000000 Pt\n0.756839 0.243162 0.243161 Br\n0.756839 0.756839 0.243161 Br\n0.756839 0.243162 0.756837 Br\n0.243162 0.243162 0.756838 Br\n0.243161 0.756839 0.243161 Br\n0.243161 0.756839 0.756838 Br\n",
"nsites": 9,
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"volume": 271.25809097961115,
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"formula_full": "K2 Pt1 Br6",
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},
{
"id": "jvasp-92720",
"created_at": "2022-09-04T14:36:20.566827Z",
"updated_at": "2022-09-04T14:36:20.566863Z",
"structure_string": "Ce1 Si3 Rh1\n1.0\n4.251946 -0.000000 -0.000000\n-0.000000 4.251946 -0.000000\n-2.125972 -2.125972 4.885806\nCe Si Rh\n1 3 1\ndirect\n0.000320 0.000320 0.000638 Ce\n0.417225 0.417225 0.834449 Si\n0.766468 0.266468 0.532934 Si\n0.266468 0.766468 0.532934 Si\n0.658523 0.658523 0.317045 Rh\n",
"nsites": 5,
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],
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"volume": 88.33070549418291,
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"formula_full": "Ce1 Si3 Rh1",
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"formula_anonymous": "ABC3",
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"spacegroup": 107
}
]
}