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"results": [
{
"id": "jvasp-112443",
"created_at": "2022-09-04T14:38:40.487400Z",
"updated_at": "2022-09-04T14:38:40.487427Z",
"structure_string": "Mn6 O2 F10\n1.0\n4.759159 -0.000000 0.000000\n0.000000 4.780368 0.000000\n-0.000000 -0.000000 9.755010\nMn O F\n6 2 10\ndirect\n0.781308 0.023476 -0.000000 Mn\n0.753312 0.984095 0.342551 Mn\n0.753312 0.984095 0.657449 Mn\n0.246688 0.484095 0.842551 Mn\n0.246688 0.484095 0.157449 Mn\n0.218693 0.523476 0.500000 Mn\n0.928652 0.805853 0.500000 O\n0.071348 0.305852 -0.000000 O\n0.563920 0.190211 0.176492 F\n0.436080 0.690211 0.676492 F\n0.436080 0.690211 0.323508 F\n0.478563 0.712485 -0.000000 F\n0.958348 0.804637 0.167600 F\n0.041652 0.304637 0.332400 F\n0.958348 0.804637 0.832400 F\n0.521437 0.212485 0.500000 F\n0.041652 0.304637 0.667600 F\n0.563920 0.190211 0.823508 F\n",
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{
"id": "jvasp-119361",
"created_at": "2022-09-04T14:38:50.765613Z",
"updated_at": "2022-09-04T14:38:50.765640Z",
"structure_string": "Mn9 Cd1 O10\n1.0\n8.326968 -0.015726 0.898087\n-6.732119 4.900736 0.898087\n-0.007796 -0.023878 5.443738\nMn Cd O\n9 1 10\ndirect\n0.298386 0.701614 0.500001 Mn\n0.601717 0.398283 0.000001 Mn\n0.101865 0.898135 0.500001 Mn\n0.398283 0.601717 0.000001 Mn\n0.202136 0.797864 0.000000 Mn\n0.701613 0.298386 0.500001 Mn\n0.898134 0.101864 0.500001 Mn\n0.797864 0.202136 0.000001 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500001 Cd\n0.346970 0.135782 0.758051 O\n0.548277 0.947481 0.748518 O\n0.947480 0.548276 0.748518 O\n0.135782 0.346970 0.758051 O\n0.451723 0.052519 0.251484 O\n0.237302 0.237303 0.236745 O\n0.762697 0.762697 0.763257 O\n0.864217 0.653029 0.241950 O\n0.052519 0.451723 0.251484 O\n0.653030 0.864217 0.241950 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 5.737740670867791,
"density_atomic": 0.09011827320791053,
"volume": 221.9305728801338,
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"formula_full": "Mn9 Cd1 O10",
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"formula_anonymous": "AB9C10",
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"spacegroup": 12
},
{
"id": "jvasp-21672",
"created_at": "2022-09-04T14:38:34.952799Z",
"updated_at": "2022-09-04T14:38:34.952822Z",
"structure_string": "Al12 W1\n1.0\n6.228248 0.000000 -2.202018\n-3.114123 5.393820 -2.202018\n0.000000 0.000000 6.606053\nAl W\n12 1\ndirect\n0.495505 0.307446 0.188058 Al\n0.307447 0.811942 0.119388 Al\n0.188059 0.880612 0.692553 Al\n0.692554 0.811942 0.504495 Al\n0.811942 0.119388 0.307446 Al\n0.692554 0.188058 0.880611 Al\n0.811942 0.504495 0.692553 Al\n0.188059 0.495505 0.307446 Al\n0.307447 0.188058 0.495504 Al\n0.119388 0.307446 0.811941 Al\n0.880613 0.692554 0.188058 Al\n0.504496 0.692554 0.811941 Al\n0.000000 0.000000 0.000000 W\n",
"nsites": 13,
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"elements": [
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],
"chemical_system": "Al-W",
"density": 3.798237412188858,
"density_atomic": 0.05857859515147213,
"volume": 221.9240657169174,
"volume_molar": 10.28044585983667,
"formula_full": "Al12 W1",
"formula_reduced": "Al12W",
"formula_anonymous": "AB12",
"energy_above_hull": 2.6564302769230768,
"spacegroup": 204
},
{
"id": "jvasp-105471",
"created_at": "2022-09-04T14:36:57.139384Z",
"updated_at": "2022-09-04T14:36:57.139408Z",
"structure_string": "La2 Bi2 S4 O1 F1\n1.0\n4.091926 -0.000000 0.000000\n0.000000 4.091926 0.000000\n-0.000000 -0.000000 13.252266\nLa Bi S O F\n2 2 4 1 1\ndirect\n0.500000 0.000000 0.106282 La\n-0.000000 0.500000 0.893718 La\n0.500000 0.000000 0.615519 Bi\n-0.000000 0.500000 0.384481 Bi\n0.500000 0.000000 0.379881 S\n-0.000000 0.500000 0.620120 S\n0.500000 0.000000 0.815129 S\n-0.000000 0.500000 0.184872 S\n0.500000 0.500000 -0.000000 O\n0.000000 0.000000 0.000000 F\n",
"nsites": 10,
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"elements": [
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"Bi",
"S",
"O",
"F"
],
"chemical_system": "Bi-F-La-O-S",
"density": 6.428527569138582,
"density_atomic": 0.0450665500630616,
"volume": 221.89406524366754,
"volume_molar": 13.362772947059895,
"formula_full": "La2 Bi2 S4 O1 F1",
"formula_reduced": "La2Bi2S4OF",
"formula_anonymous": "ABC2D2E4",
"energy_above_hull": 1.6448682382500004,
"spacegroup": 115
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{
"id": "jvasp-9372",
"created_at": "2022-09-04T14:38:30.358193Z",
"updated_at": "2022-09-04T14:38:30.358221Z",
"structure_string": "Pr4 Mg2 Ni4\n1.0\n7.548238 0.000000 0.000000\n0.000000 7.548238 0.000000\n0.000000 -0.000000 3.894426\nPr Mg Ni\n4 2 4\ndirect\n0.674168 0.174168 0.500000 Pr\n0.174168 0.325832 0.500000 Pr\n0.825832 0.674168 0.500000 Pr\n0.325832 0.825832 0.500000 Pr\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.879725 0.379724 0.000000 Ni\n0.379724 0.120276 0.000000 Ni\n0.620276 0.879725 0.000000 Ni\n0.120276 0.620276 0.000000 Ni\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Mg-Ni-Pr",
"density": 6.338772457483594,
"density_atomic": 0.04506769779983509,
"volume": 221.8884142787651,
"volume_molar": 13.362432637999174,
"formula_full": "Pr4 Mg2 Ni4",
"formula_reduced": "Pr2MgNi2",
"formula_anonymous": "AB2C2",
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"spacegroup": 127
},
{
"id": "jvasp-21356",
"created_at": "2022-09-04T14:36:37.995727Z",
"updated_at": "2022-09-04T14:36:37.995753Z",
"structure_string": "Zn2 Co2 Si4 O12\n1.0\n5.139354 0.119213 1.187678\n1.425886 6.517269 0.541967\n0.158268 -0.094220 6.690871\nZn Co Si O\n2 2 4 12\ndirect\n0.750000 0.242086 0.757914 Zn\n0.250002 0.757914 0.242087 Zn\n0.249999 0.092652 0.907349 Co\n0.749999 0.907349 0.092652 Co\n0.239923 0.217272 0.390771 Si\n0.260077 0.609229 0.782729 Si\n0.739923 0.390770 0.217272 Si\n0.760078 0.782728 0.609230 Si\n0.647656 0.961311 0.788690 O\n0.852345 0.211309 0.038690 O\n0.626020 0.623457 0.136653 O\n0.873979 0.863348 0.376544 O\n0.373980 0.376542 0.863348 O\n0.010712 0.609956 0.675316 O\n0.989287 0.390044 0.324685 O\n0.510713 0.675316 0.609957 O\n0.352344 0.038689 0.211311 O\n0.489289 0.324685 0.390044 O\n0.126021 0.136651 0.623457 O\n0.147657 0.788690 0.961311 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"Co",
"Si",
"O"
],
"chemical_system": "Co-O-Si-Zn",
"density": 4.139170973714085,
"density_atomic": 0.09014757785177982,
"volume": 221.85842899610566,
"volume_molar": 6.680313441035069,
"formula_full": "Zn2 Co2 Si4 O12",
"formula_reduced": "ZnCo(SiO3)2",
"formula_anonymous": "ABC2D6",
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"spacegroup": 15
},
{
"id": "jvasp-48199",
"created_at": "2022-09-04T14:37:56.275866Z",
"updated_at": "2022-09-04T14:37:56.275891Z",
"structure_string": "Li2 Ni2 C4 O12\n1.0\n0.000000 4.809918 -0.287439\n7.671212 0.000000 0.000000\n0.000000 -2.071826 -5.888796\nLi Ni C O\n2 2 4 12\ndirect\n0.649229 0.047005 0.641999 Li\n0.350771 0.547005 0.358002 Li\n0.001649 0.000305 0.244152 Ni\n-0.001649 0.500305 0.755849 Ni\n0.134552 0.260048 0.117003 C\n0.143774 0.244244 0.611228 C\n0.865448 0.760048 0.882998 C\n0.856226 0.744244 0.388772 C\n0.903953 0.255303 0.669345 O\n0.096047 0.755303 0.330656 O\n0.243032 0.102697 0.557662 O\n0.274355 0.394291 0.618996 O\n0.720349 0.616617 0.874306 O\n0.221447 0.409145 0.073518 O\n0.892630 0.235123 0.168715 O\n0.107370 0.735123 0.831286 O\n0.756968 0.602697 0.442339 O\n0.279651 0.116617 0.125694 O\n0.778553 0.909145 0.926483 O\n0.725645 0.894291 0.381005 O\n",
"nsites": 20,
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"elements": [
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"C",
"O"
],
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"density": 2.779167195988464,
"density_atomic": 0.09014994735101887,
"volume": 221.8525976740236,
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"formula_full": "Li2 Ni2 C4 O12",
"formula_reduced": "LiNi(CO3)2",
"formula_anonymous": "ABC2D6",
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"spacegroup": 4
},
{
"id": "jvasp-64090",
"created_at": "2022-09-04T14:35:42.117437Z",
"updated_at": "2022-09-04T14:35:42.117459Z",
"structure_string": "Ba4 Mn1 W1\n1.0\n0.000000 4.804736 4.804736\n4.804736 -0.000000 4.804736\n4.804736 4.804736 -0.000000\nBa Mn W\n4 1 1\ndirect\n0.124523 0.625160 0.625160 Ba\n0.625160 0.625160 0.625160 Ba\n0.625160 0.124523 0.625160 Ba\n0.625160 0.625160 0.124523 Ba\n0.250000 0.250000 0.250000 Mn\n0.000000 0.000000 0.000000 W\n",
"nsites": 6,
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"elements": [
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"Mn",
"W"
],
"chemical_system": "Ba-Mn-W",
"density": 5.899078142277846,
"density_atomic": 0.027046599161120694,
"volume": 221.8393508276989,
"volume_molar": 22.26579661319042,
"formula_full": "Ba4 Mn1 W1",
"formula_reduced": "Ba4MnW",
"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-23523",
"created_at": "2022-09-04T14:37:34.045226Z",
"updated_at": "2022-09-04T14:37:34.045253Z",
"structure_string": "Tb4 In2 Pd4\n1.0\n7.742076 0.000000 0.000000\n0.000000 7.742076 0.000000\n0.000000 -0.000000 3.701034\nTb In Pd\n4 2 4\ndirect\n0.326912 0.826912 0.500000 Tb\n0.826912 0.673089 0.500000 Tb\n0.173089 0.326912 0.500000 Tb\n0.673089 0.173089 0.500000 Tb\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.000000 In\n0.371952 0.128048 0.000000 Pd\n0.871953 0.371952 0.000000 Pd\n0.128048 0.628048 0.000000 Pd\n0.628048 0.871953 0.000000 Pd\n",
"nsites": 10,
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"elements": [
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"In",
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],
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"density": 9.663695961841215,
"density_atomic": 0.04507773277429315,
"volume": 221.83901861414782,
"volume_molar": 13.359457961546584,
"formula_full": "Tb4 In2 Pd4",
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"formula_anonymous": "AB2C2",
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},
{
"id": "jvasp-122089",
"created_at": "2022-09-04T14:38:55.338588Z",
"updated_at": "2022-09-04T14:38:55.338619Z",
"structure_string": "Zr4 Si4 As4\n1.0\n3.619827 -0.000000 0.000000\n0.000000 6.552681 0.000000\n0.000000 0.000000 9.352077\nZr Si As\n4 4 4\ndirect\n0.250000 0.723474 0.839454 Zr\n0.750001 0.276526 0.160546 Zr\n0.750001 0.776525 0.339454 Zr\n0.250000 0.223474 0.660546 Zr\n0.250000 0.614706 0.540707 Si\n0.750001 0.385294 0.459293 Si\n0.750001 0.885294 0.040707 Si\n0.250000 0.114706 0.959293 Si\n0.250000 0.614340 0.144091 As\n0.750001 0.385660 0.855909 As\n0.750001 0.885660 0.644091 As\n0.250000 0.114340 0.355909 As\n",
"nsites": 12,
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"elements": [
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],
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"density": 5.815846607846367,
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"volume": 221.82726006807448,
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"formula_full": "Zr4 Si4 As4",
"formula_reduced": "ZrSiAs",
"formula_anonymous": "ABC",
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"spacegroup": 62
},
{
"id": "jvasp-63406",
"created_at": "2022-09-04T14:35:47.924168Z",
"updated_at": "2022-09-04T14:35:47.924199Z",
"structure_string": "Li12 B4 N8\n1.0\n-3.284360 3.284360 5.141010\n3.284360 -3.284360 5.141010\n3.284360 3.284360 -5.141010\nLi B N\n12 4 8\ndirect\n0.476104 0.523896 0.500000 Li\n0.273896 0.726104 0.000000 Li\n0.726104 0.273896 0.000000 Li\n0.023896 0.523896 0.047793 Li\n0.124638 0.124638 0.000000 Li\n0.874638 0.374638 0.500000 Li\n0.625362 0.125362 0.500000 Li\n0.875362 0.875362 0.000000 Li\n0.273896 0.273896 0.547793 Li\n0.726104 0.726104 0.452207 Li\n0.023896 0.976104 0.500000 Li\n0.476104 0.976104 0.952207 Li\n0.353739 0.353739 0.000000 B\n0.646261 0.646261 0.000000 B\n0.396261 0.896261 0.500000 B\n0.103739 0.603739 0.500000 B\n0.553748 0.349348 0.204400 N\n0.144948 0.349348 0.795600 N\n0.099348 0.394948 0.295600 N\n0.099348 0.803748 0.704400 N\n0.605052 0.900652 0.704400 N\n0.196252 0.900652 0.295600 N\n0.650652 0.855052 0.204400 N\n0.650652 0.446252 0.795600 N\n",
"nsites": 24,
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"elements": [
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],
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"density": 1.786037849147497,
"density_atomic": 0.10819353065485675,
"volume": 221.82472329663875,
"volume_molar": 5.566082115585042,
"formula_full": "Li12 B4 N8",
"formula_reduced": "Li3BN2",
"formula_anonymous": "AB2C3",
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"spacegroup": 141
},
{
"id": "jvasp-35401",
"created_at": "2022-09-04T14:37:30.685268Z",
"updated_at": "2022-09-04T14:37:30.685282Z",
"structure_string": "Rb2 Pd1 Cl4\n1.0\n7.179436 -0.000000 0.000000\n-0.000000 7.179436 0.000000\n-0.000000 -0.000000 4.303518\nRb Pd Cl\n2 1 4\ndirect\n0.500000 0.000000 0.500000 Rb\n0.000000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Pd\n0.230124 0.230124 0.000000 Cl\n0.769876 0.769876 0.000000 Cl\n0.230124 0.769876 0.000000 Cl\n0.769876 0.230124 0.000000 Cl\n",
"nsites": 7,
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"elements": [
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],
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"density": 3.1378524847514195,
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"volume": 221.82182834770916,
"volume_molar": 19.083461056435183,
"formula_full": "Rb2 Pd1 Cl4",
"formula_reduced": "Rb2PdCl4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 0.0,
"spacegroup": 123
}
]
}