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{
"id": "jvasp-108972",
"created_at": "2022-09-04T14:38:17.576020Z",
"updated_at": "2022-09-04T14:38:17.576035Z",
"structure_string": "Na2 Tm1 Cu1 Cl6\n1.0\n6.182972 -0.000000 3.569740\n2.060991 5.829362 3.569740\n-0.000000 -0.000000 7.139481\nNa Tm Cu Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 Tm\n0.500000 0.500000 0.500000 Cu\n0.745728 0.254272 0.254272 Cl\n0.254272 0.254272 0.745728 Cl\n0.254272 0.745728 0.745728 Cl\n0.254272 0.745728 0.254272 Cl\n0.745728 0.254272 0.745728 Cl\n0.745728 0.745728 0.254272 Cl\n",
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{
"id": "jvasp-50664",
"created_at": "2022-09-04T14:37:07.487205Z",
"updated_at": "2022-09-04T14:37:07.487225Z",
"structure_string": "Mg1 Al10 O16\n1.0\n0.000021 4.038487 4.038448\n-4.038444 4.038487 -0.000019\n-3.913087 -7.951624 3.913095\nMg Al O\n1 10 16\ndirect\n0.809783 0.309782 0.429363 Mg\n0.691319 0.191318 0.073976 Al\n0.498021 0.998019 0.494068 Al\n0.749715 0.745482 0.240703 Al\n0.759368 0.259367 0.762047 Al\n0.245484 0.249714 0.240703 Al\n0.243339 0.259367 0.762043 Al\n0.189328 0.689327 0.567977 Al\n0.759368 0.743339 0.762043 Al\n0.310120 0.810119 0.930322 Al\n0.245483 0.745481 0.240699 Al\n0.622710 0.122710 0.868103 O\n0.378143 0.382103 0.142378 O\n0.882109 0.382107 0.142381 O\n0.122608 0.622607 0.367839 O\n0.882105 0.878142 0.142378 O\n0.388528 0.350779 0.627818 O\n0.882449 0.382448 0.647325 O\n0.120480 0.620480 0.859162 O\n0.375763 0.875761 0.127309 O\n0.120481 0.118241 0.859167 O\n0.618241 0.620481 0.859166 O\n0.162508 0.101635 0.365797 O\n0.850781 0.888527 0.627818 O\n0.388525 0.888524 0.627818 O\n0.601636 0.662507 0.365797 O\n0.601636 0.101635 0.365797 O\n",
"nsites": 27,
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"elements": [
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"density_atomic": 0.10492653668018223,
"volume": 257.3228932762399,
"volume_molar": 5.739387718814719,
"formula_full": "Mg1 Al10 O16",
"formula_reduced": "MgAl10O16",
"formula_anonymous": "AB10C16",
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"spacegroup": 160
},
{
"id": "jvasp-59897",
"created_at": "2022-09-04T14:37:15.535129Z",
"updated_at": "2022-09-04T14:37:15.535154Z",
"structure_string": "Mg2 Mn4 S8\n1.0\n7.023806 0.002119 0.002678\n3.510642 6.200919 -0.000032\n3.508587 1.879520 5.909955\nMg Mn S\n2 4 8\ndirect\n0.000001 -0.000004 0.999998 Mg\n-0.000008 0.500003 0.500015 Mg\n-0.000002 -0.000002 0.500007 Mn\n0.499991 0.000010 0.000010 Mn\n0.499998 0.999996 0.500009 Mn\n0.500003 0.499998 0.499993 Mn\n0.746312 0.225079 0.282211 S\n0.758702 0.238552 0.738483 S\n0.746398 0.782215 0.725086 S\n0.735747 0.761518 0.261457 S\n0.253593 0.217788 0.274938 S\n0.241290 0.761451 0.261525 S\n0.264250 0.238480 0.738554 S\n0.253692 0.774909 0.717795 S\n",
"nsites": 14,
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"elements": [
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"Mn",
"S"
],
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"density": 3.3871947265021713,
"density_atomic": 0.05440731252145944,
"volume": 257.3183520961101,
"volume_molar": 11.0686238318144,
"formula_full": "Mg2 Mn4 S8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 74
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{
"id": "jvasp-64364",
"created_at": "2022-09-04T14:36:17.351530Z",
"updated_at": "2022-09-04T14:36:17.351556Z",
"structure_string": "Ba4 Zn1 Bi1\n1.0\n-0.000000 5.048293 5.048293\n5.048293 0.000000 5.048293\n5.048293 5.048293 -0.000000\nBa Zn Bi\n4 1 1\ndirect\n0.128806 0.623731 0.623731 Ba\n0.623731 0.623731 0.623731 Ba\n0.623731 0.128806 0.623731 Ba\n0.623731 0.623731 0.128806 Ba\n0.000000 0.000000 0.000000 Zn\n0.250000 0.250000 0.250000 Bi\n",
"nsites": 6,
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"elements": [
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"Zn",
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],
"chemical_system": "Ba-Bi-Zn",
"density": 5.315610338611462,
"density_atomic": 0.023317801194097685,
"volume": 257.3141416746768,
"volume_molar": 25.826366345058098,
"formula_full": "Ba4 Zn1 Bi1",
"formula_reduced": "Ba4ZnBi",
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"spacegroup": 216
},
{
"id": "jvasp-32687",
"created_at": "2022-09-04T14:36:44.643968Z",
"updated_at": "2022-09-04T14:36:44.643995Z",
"structure_string": "Co1 Sn1 C4 Cl3 O4\n1.0\n6.376165 -0.002055 -1.120337\n-1.334865 6.234734 -1.120848\n-0.001147 -0.001934 6.473672\nCo Sn C Cl O\n1 1 4 3 4\ndirect\n0.270842 0.270852 0.270840 Co\n-0.007478 -0.007494 -0.007479 Sn\n0.299386 0.053635 0.406939 C\n0.406976 0.299395 0.053619 C\n0.053622 0.406951 0.299392 C\n0.468380 0.468427 0.468400 C\n0.672169 0.878360 0.105963 Cl\n0.105918 0.672153 0.878356 Cl\n0.878378 0.105911 0.672184 Cl\n0.496812 0.321009 0.917247 O\n0.594920 0.594975 0.594955 O\n0.917247 0.496757 0.321022 O\n0.321015 0.917266 0.496751 O\n",
"nsites": 13,
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"elements": [
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"O"
],
"chemical_system": "C-Cl-Co-O-Sn",
"density": 2.555845112563648,
"density_atomic": 0.05052273921222027,
"volume": 257.3098807131899,
"volume_molar": 11.919664004566451,
"formula_full": "Co1 Sn1 C4 Cl3 O4",
"formula_reduced": "CoSnC4Cl3O4",
"formula_anonymous": "ABC3D4E4",
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"spacegroup": 146
},
{
"id": "jvasp-3882",
"created_at": "2022-09-04T14:36:01.543565Z",
"updated_at": "2022-09-04T14:36:01.543593Z",
"structure_string": "Tl2 Te1 Cl6\n1.0\n6.182766 -0.000000 3.569622\n2.060922 5.829168 3.569622\n0.000000 0.000000 7.139243\nTl Te Cl\n2 1 6\ndirect\n0.250000 0.250000 0.250000 Tl\n0.750000 0.750000 0.749999 Tl\n0.000000 0.000000 0.000000 Te\n0.253702 0.746298 0.746297 Cl\n0.253702 0.746298 0.253702 Cl\n0.746298 0.253703 0.746297 Cl\n0.746298 0.253703 0.253702 Cl\n0.746298 0.746298 0.253702 Cl\n0.253703 0.253703 0.746297 Cl\n",
"nsites": 9,
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"elements": [
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"Cl"
],
"chemical_system": "Cl-Te-Tl",
"density": 4.834353675588957,
"density_atomic": 0.034978482397412615,
"volume": 257.3010429024713,
"volume_molar": 17.216701089483124,
"formula_full": "Tl2 Te1 Cl6",
"formula_reduced": "Tl2TeCl6",
"formula_anonymous": "AB2C6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-63625",
"created_at": "2022-09-04T14:35:43.297773Z",
"updated_at": "2022-09-04T14:35:43.297800Z",
"structure_string": "Ca4 Al4 Au4\n1.0\n4.531044 -0.000000 0.000000\n-0.000000 7.294235 0.000000\n0.000000 0.000000 7.784918\nCa Al Au\n4 4 4\ndirect\n0.250000 0.015476 0.682774 Ca\n0.749999 0.484524 0.182773 Ca\n0.749999 0.984525 0.317227 Ca\n0.250000 0.515476 0.817227 Ca\n0.250000 0.156822 0.069181 Al\n0.749999 0.343178 0.569181 Al\n0.749999 0.843178 0.930820 Al\n0.250000 0.656823 0.430820 Al\n0.250000 0.291039 0.388258 Au\n0.749999 0.208961 0.888258 Au\n0.749999 0.708962 0.611742 Au\n0.250000 0.791039 0.111742 Au\n",
"nsites": 12,
"nelements": 3,
"elements": [
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"Al",
"Au"
],
"chemical_system": "Al-Au-Ca",
"density": 6.815910656731283,
"density_atomic": 0.04663899388933526,
"volume": 257.2954302675039,
"volume_molar": 12.912244149797274,
"formula_full": "Ca4 Al4 Au4",
"formula_reduced": "CaAlAu",
"formula_anonymous": "ABC",
"energy_above_hull": 0.2344669299999999,
"spacegroup": 62
},
{
"id": "jvasp-12983",
"created_at": "2022-09-04T14:36:53.187919Z",
"updated_at": "2022-09-04T14:36:53.187939Z",
"structure_string": "Sr2 Bi4 O8\n1.0\n4.277317 -0.000000 -0.965832\n-0.098566 6.059454 -0.436514\n-0.007396 0.096943 9.921504\nSr Bi O\n2 4 8\ndirect\n0.234536 0.260594 0.469074 Sr\n0.765462 0.739405 0.530926 Sr\n0.426209 0.725282 0.852420 Bi\n0.573790 0.274717 0.147580 Bi\n0.100186 0.810597 0.200374 Bi\n0.899813 0.189402 0.799626 Bi\n0.090128 0.172351 0.180256 O\n0.909871 0.827648 0.819744 O\n0.206268 0.853126 0.412539 O\n0.793730 0.146873 0.587461 O\n0.326199 0.575535 0.652399 O\n0.673800 0.424464 0.347601 O\n0.588876 0.921087 0.177753 O\n0.411123 0.078912 0.822247 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 7.351941697887638,
"density_atomic": 0.05441235033755693,
"volume": 257.2945280464536,
"volume_molar": 11.067599033382225,
"formula_full": "Sr2 Bi4 O8",
"formula_reduced": "Sr(BiO2)2",
"formula_anonymous": "AB2C4",
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"spacegroup": 12
},
{
"id": "jvasp-51460",
"created_at": "2022-09-04T14:36:37.042334Z",
"updated_at": "2022-09-04T14:36:37.042359Z",
"structure_string": "Ga12 Fe4\n1.0\n6.255060 0.001282 0.001943\n-0.001267 6.255066 0.002376\n-0.002030 -0.002483 6.575709\nGa Fe\n12 4\ndirect\n0.345038 0.654975 0.237075 Ga\n0.845008 0.845027 0.262943 Ga\n0.654994 0.344991 0.762970 Ga\n0.655037 0.344974 0.237000 Ga\n0.000025 0.500040 0.999996 Ga\n0.154967 0.155004 0.737056 Ga\n0.499988 0.000016 0.500003 Ga\n0.844978 0.844987 0.737012 Ga\n0.344999 0.654999 0.762972 Ga\n0.155019 0.155014 0.262988 Ga\n0.999956 0.500010 0.499982 Ga\n0.499982 -0.000016 0.999998 Ga\n0.842578 0.157415 0.500000 Fe\n0.157416 0.842577 0.500006 Fe\n0.657426 0.657414 1.000000 Fe\n0.342588 0.342576 0.000003 Fe\n",
"nsites": 16,
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"density": 6.841822797908514,
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"volume": 257.28003381230906,
"volume_molar": 9.683603614720528,
"formula_full": "Ga12 Fe4",
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"spacegroup": 136
},
{
"id": "jvasp-86712",
"created_at": "2022-09-04T14:35:43.530326Z",
"updated_at": "2022-09-04T14:35:43.530343Z",
"structure_string": "Ca4 Al4 Au4\n1.0\n4.531999 -0.000000 0.000000\n-0.000000 7.294384 0.000000\n0.000000 0.000000 7.782604\nCa Al Au\n4 4 4\ndirect\n0.250000 0.015419 0.682823 Ca\n0.250000 0.515419 0.817177 Ca\n0.750000 0.984580 0.317177 Ca\n0.750000 0.484580 0.182823 Ca\n0.750000 0.843093 0.930740 Al\n0.250000 0.156907 0.069260 Al\n0.250000 0.656906 0.430740 Al\n0.750000 0.343093 0.569259 Al\n0.250000 0.791137 0.111592 Au\n0.750000 0.208863 0.888407 Au\n0.750000 0.708862 0.611592 Au\n0.250000 0.291137 0.388407 Au\n",
"nsites": 12,
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"elements": [
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],
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"density": 6.816361290009037,
"density_atomic": 0.046642077421932146,
"volume": 257.27842032947984,
"volume_molar": 12.911390514454778,
"formula_full": "Ca4 Al4 Au4",
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"formula_anonymous": "ABC",
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"spacegroup": 62
},
{
"id": "jvasp-86111",
"created_at": "2022-09-04T14:35:58.100683Z",
"updated_at": "2022-09-04T14:35:58.100696Z",
"structure_string": "Ca4 Al4 Au4\n1.0\n4.531999 0.000000 0.000000\n-0.000000 7.294384 0.000000\n0.000000 0.000000 7.782604\nCa Al Au\n4 4 4\ndirect\n0.250000 0.015419 0.682823 Ca\n0.250000 0.515419 0.817177 Ca\n0.750000 0.984580 0.317177 Ca\n0.750000 0.484580 0.182823 Ca\n0.750000 0.843093 0.930740 Al\n0.250000 0.156907 0.069260 Al\n0.250000 0.656906 0.430740 Al\n0.750000 0.343093 0.569259 Al\n0.250000 0.791137 0.111592 Au\n0.750000 0.208863 0.888407 Au\n0.750000 0.708862 0.611592 Au\n0.250000 0.291137 0.388407 Au\n",
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"density": 6.816361290009037,
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"formula_full": "Ca4 Al4 Au4",
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"spacegroup": 62
},
{
"id": "jvasp-38210",
"created_at": "2022-09-04T14:37:44.070479Z",
"updated_at": "2022-09-04T14:37:44.070507Z",
"structure_string": "Rb3 Pr1\n1.0\n0.000000 5.047764 5.047764\n5.047764 0.000000 5.047764\n5.047764 5.047764 0.000000\nRb Pr\n3 1\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Rb\n0.250000 0.250000 0.250000 Rb\n0.749998 0.749998 0.749998 Pr\n",
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],
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"formula_full": "Rb3 Pr1",
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"formula_anonymous": "AB3",
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"spacegroup": 225
}
]
}