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"results": [
{
"id": "jvasp-100647",
"created_at": "2022-09-04T14:36:40.913884Z",
"updated_at": "2022-09-04T14:36:40.913912Z",
"structure_string": "Na1 Pr2 Cl6\n1.0\n7.926981 0.000000 0.000000\n-3.963491 6.864967 0.000000\n0.000000 0.000000 3.931630\nNa Pr Cl\n1 2 6\ndirect\n0.000000 0.000000 0.500000 Na\n0.666667 0.333333 0.748679 Pr\n0.333333 0.666667 0.251320 Pr\n0.076172 0.698763 0.750835 Cl\n0.301237 0.377408 0.750835 Cl\n0.622592 0.923829 0.750835 Cl\n0.923829 0.301237 0.249165 Cl\n0.698763 0.622592 0.249165 Cl\n0.377408 0.076171 0.249165 Cl\n",
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{
"id": "jvasp-62513",
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"updated_at": "2022-09-04T14:35:48.193414Z",
"structure_string": "H6 Au2 C4 N2 Cl2\n1.0\n0.000000 4.039934 0.074966\n6.189252 0.000000 0.000000\n0.000000 -0.353904 -9.049563\nH Au C N Cl\n6 2 4 2 2\ndirect\n0.718728 0.647319 0.126651 H\n0.281272 0.147319 0.873348 H\n0.364206 0.793168 0.049680 H\n0.635794 0.293168 0.950319 H\n0.718666 0.939146 0.126586 H\n0.281334 0.439146 0.873413 H\n0.138984 0.793270 0.584827 Au\n0.861016 0.293270 0.415172 Au\n0.323082 0.793292 0.393976 C\n0.676918 0.293293 0.606023 C\n0.565659 0.793225 0.136823 C\n0.434340 0.293225 0.863177 C\n0.430302 0.793275 0.277389 N\n0.569698 0.293275 0.722610 N\n0.920712 0.793212 0.812966 Cl\n0.079288 0.293212 0.187034 Cl\n",
"nsites": 16,
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],
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"density_atomic": 0.0707612040779383,
"volume": 226.11260235731953,
"volume_molar": 8.510511993785538,
"formula_full": "H6 Au2 C4 N2 Cl2",
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"spacegroup": 11
},
{
"id": "jvasp-86808",
"created_at": "2022-09-04T14:36:17.601771Z",
"updated_at": "2022-09-04T14:36:17.601789Z",
"structure_string": "H6 Au2 C4 N2 Cl2\n1.0\n4.033339 0.000000 -0.234807\n0.000000 6.187904 0.000000\n0.007253 0.000000 9.058915\nH Au C N Cl\n6 2 4 2 2\ndirect\n0.718625 0.560900 0.126745 H\n0.363893 0.706597 0.049848 H\n0.281795 0.352798 0.873335 H\n0.281375 0.060901 0.873255 H\n0.636107 0.206597 0.950152 H\n0.718205 0.852797 0.126665 H\n0.138933 0.706757 0.584916 Au\n0.861067 0.206758 0.415084 Au\n0.677090 0.206757 0.605934 C\n0.322909 0.706757 0.394066 C\n0.434616 0.206763 0.863073 C\n0.565383 0.706763 0.136927 C\n0.430056 0.706756 0.277481 N\n0.569943 0.206756 0.722519 N\n0.079239 0.206760 0.186961 Cl\n0.920760 0.706759 0.813039 Cl\n",
"nsites": 16,
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"elements": [
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"density": 4.01685752782935,
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"volume": 226.10216465962958,
"volume_molar": 8.510119135756169,
"formula_full": "H6 Au2 C4 N2 Cl2",
"formula_reduced": "H3AuC2NCl",
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"spacegroup": 11
},
{
"id": "jvasp-43844",
"created_at": "2022-09-04T14:35:50.991346Z",
"updated_at": "2022-09-04T14:35:50.991368Z",
"structure_string": "Li4 Ti3 V5 O16\n1.0\n5.841251 -0.007233 0.020136\n-2.914424 5.063171 0.014540\n-0.033337 -0.101711 9.539438\nLi Ti V O\n4 3 5 16\ndirect\n0.330511 0.661025 0.105128 Li\n0.005198 0.010484 0.006589 Li\n0.001681 0.003307 0.502152 Li\n0.664933 0.329910 0.604913 Li\n0.164258 0.822954 0.782858 Ti\n0.658631 0.823027 0.782824 Ti\n0.830001 0.659980 0.279222 Ti\n0.346408 0.165526 0.290064 V\n0.819126 0.165513 0.290070 V\n0.661856 0.323746 0.012250 V\n0.169784 0.339594 0.790529 V\n0.329003 0.658017 0.508722 V\n0.335188 0.173639 0.899867 O\n0.671461 0.342902 0.402764 O\n0.959917 0.479610 0.159068 O\n0.519691 0.479614 0.159068 O\n0.166719 0.333425 0.398131 O\n0.837337 0.674737 0.900130 O\n0.481323 0.517968 0.659364 O\n0.480201 0.960458 0.661140 O\n0.665082 0.834708 0.400592 O\n0.001794 0.003582 0.191091 O\n-0.000782 -0.001531 0.686859 O\n0.338984 0.678002 0.900154 O\n0.516741 0.033482 0.158808 O\n0.169643 0.834706 0.400585 O\n0.036603 0.517961 0.659366 O\n0.838412 0.173660 0.899858 O\n",
"nsites": 28,
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"elements": [
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],
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"density_atomic": 0.09930901947791348,
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"volume_molar": 6.06404210983005,
"formula_full": "Li4 Ti3 V5 O16",
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"formula_anonymous": "A3B4C5D16",
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"spacegroup": 8
},
{
"id": "jvasp-102365",
"created_at": "2022-09-04T14:36:59.545411Z",
"updated_at": "2022-09-04T14:36:59.545442Z",
"structure_string": "K2 Na1 Au1 Br6\n1.0\n6.658800 -0.000000 3.844460\n2.219600 6.277977 3.844460\n-0.000000 -0.000000 7.688920\nK Na Au Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Au\n0.756801 0.243199 0.243199 Br\n0.243199 0.243199 0.756801 Br\n0.243199 0.756801 0.756801 Br\n0.243199 0.756801 0.243199 Br\n0.756801 0.243199 0.756801 Br\n0.756801 0.756801 0.243199 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Na",
"Au",
"Br"
],
"chemical_system": "Au-Br-K-Na",
"density": 4.01708883231675,
"density_atomic": 0.031111357874768118,
"volume": 321.4260219773366,
"volume_molar": 19.35672748274375,
"formula_full": "K2 Na1 Au1 Br6",
"formula_reduced": "K2NaAuBr6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-2169",
"created_at": "2022-09-04T14:35:56.287247Z",
"updated_at": "2022-09-04T14:35:56.287271Z",
"structure_string": "Ge4 S4\n1.0\n3.689719 -0.000000 0.000000\n0.000000 4.378765 0.000000\n0.000000 0.000000 10.715452\nGe S\n4 4\ndirect\n0.250000 0.365176 0.875639 Ge\n0.750000 0.634823 0.124361 Ge\n0.750000 0.865175 0.624361 Ge\n0.250000 0.134823 0.375639 Ge\n0.250000 0.495241 0.651057 S\n0.750000 0.504758 0.348942 S\n0.750000 -0.004758 0.848942 S\n0.250000 0.004758 0.151057 S\n",
"nsites": 8,
"nelements": 2,
"elements": [
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],
"chemical_system": "Ge-S",
"density": 4.017178077952279,
"density_atomic": 0.04620985024931974,
"volume": 173.12326174694255,
"volume_molar": 13.032158138380142,
"formula_full": "Ge4 S4",
"formula_reduced": "GeS",
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"spacegroup": 62
},
{
"id": "jvasp-93454",
"created_at": "2022-09-04T14:35:53.111107Z",
"updated_at": "2022-09-04T14:35:53.111133Z",
"structure_string": "Cu2 S4\n1.0\n3.278522 1.056793 1.298732\n-2.810147 3.582920 4.218089\n-0.789730 -2.491141 4.202583\nCu S\n2 4\ndirect\n0.535993 0.958108 0.291912 Cu\n0.035953 0.458092 0.791882 Cu\n0.534766 0.381998 0.140796 S\n0.034794 0.881997 0.640808 S\n0.537212 0.534228 0.443215 S\n0.037237 0.034225 0.943226 S\n",
"nsites": 6,
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],
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"density": 4.017511157765405,
"density_atomic": 0.05684862708409124,
"volume": 105.5434459503256,
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"formula_full": "Cu2 S4",
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"spacegroup": 166
},
{
"id": "jvasp-86206",
"created_at": "2022-09-04T14:35:54.987785Z",
"updated_at": "2022-09-04T14:35:54.987810Z",
"structure_string": "H6 Au2 C4 N2 Cl2\n1.0\n4.030959 0.000000 -0.233969\n0.000000 6.188351 0.000000\n0.009198 0.000000 9.061895\nH Au C N Cl\n6 2 4 2 2\ndirect\n0.718098 0.560570 0.126506 H\n0.363801 0.707011 0.049794 H\n0.280992 0.352451 0.873413 H\n0.281903 0.060570 0.873493 H\n0.636200 0.207011 0.950205 H\n0.719008 0.852451 0.126586 H\n0.139026 0.706879 0.584781 Au\n0.860975 0.206879 0.415219 Au\n0.677050 0.206871 0.606073 C\n0.322951 0.706870 0.393927 C\n0.434568 0.206707 0.863198 C\n0.565433 0.706707 0.136801 C\n0.430085 0.706815 0.277345 N\n0.569916 0.206815 0.722654 N\n0.079070 0.206788 0.187080 Cl\n0.920930 0.706788 0.812919 Cl\n",
"nsites": 16,
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"elements": [
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"N",
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],
"chemical_system": "Au-C-Cl-H-N",
"density": 4.017567827497582,
"density_atomic": 0.07077698393165625,
"volume": 226.0621901528036,
"volume_molar": 8.508614560087931,
"formula_full": "H6 Au2 C4 N2 Cl2",
"formula_reduced": "H3AuC2NCl",
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"spacegroup": 11
},
{
"id": "jvasp-100121",
"created_at": "2022-09-04T14:36:16.887536Z",
"updated_at": "2022-09-04T14:36:16.887559Z",
"structure_string": "Rb2 In1 Sb1 F6\n1.0\n5.828205 -0.000000 3.364916\n1.942735 5.494884 3.364916\n-0.000000 -0.000000 6.729831\nRb In Sb F\n2 1 1 6\ndirect\n0.749999 0.749999 0.750002 Rb\n0.250000 0.250000 0.250001 Rb\n0.499999 0.500000 0.500001 In\n0.000000 0.000000 0.000000 Sb\n0.768577 0.231422 0.231423 F\n0.231422 0.231422 0.768579 F\n0.231421 0.768578 0.768579 F\n0.231421 0.768578 0.231423 F\n0.768577 0.231422 0.768579 F\n0.768577 0.768578 0.231424 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Sb",
"F"
],
"chemical_system": "F-In-Rb-Sb",
"density": 4.017993697454834,
"density_atomic": 0.046398345432402385,
"volume": 215.52492673621242,
"volume_molar": 12.979214460941586,
"formula_full": "Rb2 In1 Sb1 F6",
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"formula_anonymous": "ABC2D6",
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},
{
"id": "jvasp-61919",
"created_at": "2022-09-04T14:35:47.626927Z",
"updated_at": "2022-09-04T14:35:47.626954Z",
"structure_string": "Sr2 Cu4 B4 O12\n1.0\n-4.549308 4.549308 3.318005\n4.549308 -4.549308 3.318005\n4.549308 4.549308 -3.318005\nSr Cu B O\n2 4 4 12\ndirect\n0.500000 0.000000 0.500000 Sr\n0.000000 0.500000 0.500000 Sr\n0.853236 0.853236 0.228162 Cu\n0.625074 0.625074 0.771839 Cu\n0.146765 0.374927 0.000000 Cu\n0.374927 0.146765 0.000000 Cu\n0.950209 0.542248 0.000000 B\n0.457753 0.457753 0.407961 B\n0.542248 0.950209 0.000000 B\n0.049792 0.049792 0.592040 B\n0.831785 0.635456 0.000000 O\n0.635456 0.831785 0.000000 O\n0.168216 0.168216 0.803671 O\n0.923820 0.398687 0.818742 O\n0.579945 0.105078 0.181258 O\n0.601314 0.420056 0.525133 O\n0.894923 0.076181 0.474868 O\n0.076181 0.894923 0.474868 O\n0.420056 0.601314 0.525133 O\n0.398687 0.923820 0.818742 O\n0.105078 0.579945 0.181258 O\n0.364545 0.364545 0.196329 O\n",
"nsites": 22,
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],
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"density": 4.018106601859226,
"density_atomic": 0.0800930757727493,
"volume": 274.6804238411485,
"volume_molar": 7.518928074490257,
"formula_full": "Sr2 Cu4 B4 O12",
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"formula_anonymous": "AB2C2D6",
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},
{
"id": "jvasp-119277",
"created_at": "2022-09-04T14:38:48.685386Z",
"updated_at": "2022-09-04T14:38:48.685402Z",
"structure_string": "Li8 Fe4 O12\n1.0\n4.896672 -0.069112 0.865263\n-2.404183 8.129993 0.171452\n-0.039525 -0.121182 4.892809\nLi Fe O\n8 4 12\ndirect\n0.000001 0.500001 0.000003 Li\n0.999999 -0.000001 0.499997 Li\n0.500001 0.750001 0.750000 Li\n0.500000 0.249999 0.250000 Li\n0.000069 0.169504 0.008435 Li\n0.000075 0.669505 0.508437 Li\n-0.000071 0.830497 0.991562 Li\n-0.000070 0.330494 0.491564 Li\n0.500010 0.583416 0.250276 Fe\n0.499991 0.916583 0.249722 Fe\n0.500010 0.083419 0.750276 Fe\n0.499992 0.416582 0.749724 Fe\n0.723566 0.466611 0.390884 O\n0.727894 0.609791 0.890354 O\n0.727892 0.109790 0.390354 O\n0.272109 0.390210 0.109645 O\n0.272107 0.890209 0.609645 O\n0.723617 0.287952 0.854780 O\n0.723618 0.787952 0.354781 O\n0.276436 0.533390 0.609116 O\n0.276434 0.033389 0.109116 O\n0.276383 0.712048 0.145218 O\n0.276384 0.212049 0.645219 O\n0.723566 0.966610 0.890883 O\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Fe-Li-O",
"density": 4.01820445790464,
"density_atomic": 0.12332886853277099,
"volume": 194.6016393852078,
"volume_molar": 4.8829936021020055,
"formula_full": "Li8 Fe4 O12",
"formula_reduced": "Li2FeO3",
"formula_anonymous": "AB2C3",
"energy_above_hull": 1.902226,
"spacegroup": 12
},
{
"id": "jvasp-109849",
"created_at": "2022-09-04T14:38:08.042222Z",
"updated_at": "2022-09-04T14:38:08.042243Z",
"structure_string": "K2 In1 Cu1 Br6\n1.0\n6.537161 -0.000000 3.774232\n2.179054 6.163295 3.774232\n-0.000000 -0.000000 7.548464\nK In Cu Br\n2 1 1 6\ndirect\n0.750000 0.749999 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 Cu\n0.744502 0.255497 0.255497 Br\n0.255497 0.255497 0.744502 Br\n0.255497 0.744502 0.744502 Br\n0.255497 0.744502 0.255497 Br\n0.744502 0.255497 0.744502 Br\n0.744502 0.744502 0.255497 Br\n",
"nsites": 10,
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],
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"volume": 304.13102424266765,
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"formula_full": "K2 In1 Cu1 Br6",
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"spacegroup": 225
}
]
}