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{
"id": "jvasp-100346",
"created_at": "2022-09-04T14:36:39.128731Z",
"updated_at": "2022-09-04T14:36:39.128757Z",
"structure_string": "Sr2 Cu1 O2 F2\n1.0\n4.181799 -0.001391 -5.564521\n-0.373948 3.644540 -5.918517\n0.028372 0.001391 6.960641\nSr Cu O F\n2 1 2 2\ndirect\n0.651178 0.651178 -0.000000 Sr\n0.351454 0.351454 -0.000000 Sr\n0.999409 0.999409 -0.000000 Cu\n0.764208 0.264208 0.500000 O\n0.003892 0.503893 0.499999 O\n0.235972 0.735972 0.499999 F\n0.493885 0.993886 0.499999 F\n",
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{
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"created_at": "2022-09-04T14:36:38.449904Z",
"updated_at": "2022-09-04T14:36:38.449934Z",
"structure_string": "Sr2 Co1 Cl2 O2\n1.0\n3.787746 -0.000164 -0.955196\n-0.241328 3.781054 -0.957624\n0.141813 0.154967 8.549948\nSr Co Cl O\n2 1 2 2\ndirect\n0.391307 0.391305 0.782613 Sr\n0.608693 0.608697 0.217388 Sr\n-0.000001 0.000001 0.999999 Co\n0.813639 0.813634 0.627273 Cl\n0.186361 0.186367 0.372727 Cl\n0.499999 0.000001 0.999999 O\n-0.000000 0.499999 0.000000 O\n",
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{
"id": "jvasp-100467",
"created_at": "2022-09-04T14:36:34.832277Z",
"updated_at": "2022-09-04T14:36:34.832297Z",
"structure_string": "Li1 Fe2 Cl2 O2\n1.0\n3.429978 0.000000 0.000000\n0.000000 3.893071 0.000000\n0.000000 0.000000 8.052488\nLi Fe Cl O\n1 2 2 2\ndirect\n0.000000 0.500000 0.463749 Li\n0.500000 0.000000 0.062006 Fe\n0.000000 0.500000 0.902210 Fe\n0.000000 0.000000 0.303784 Cl\n0.500000 0.500000 0.659614 Cl\n0.000000 0.000000 0.918253 O\n0.500000 0.500000 0.050381 O\n",
"nsites": 7,
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"elements": [
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"volume": 107.52606308555741,
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"formula_full": "Li1 Fe2 Cl2 O2",
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},
{
"id": "jvasp-48537",
"created_at": "2022-09-04T14:36:37.443161Z",
"updated_at": "2022-09-04T14:36:37.443187Z",
"structure_string": "Li4 V2 O4 F4\n1.0\n0.000000 5.037222 0.042008\n5.745727 0.000000 0.000000\n0.000000 -1.768117 -4.729254\nLi V O F\n4 2 4 4\ndirect\n0.249999 0.143224 0.499999 Li\n0.249999 0.604690 0.499999 Li\n0.749999 0.395310 0.499999 Li\n0.749999 0.856776 0.499999 Li\n0.250000 0.903597 -0.000000 V\n0.750000 0.096403 -0.000000 V\n0.010704 0.894063 0.229837 O\n0.489295 0.894063 0.770161 O\n0.510704 0.105937 0.229837 O\n0.989295 0.105937 0.770161 O\n0.023172 0.644686 0.732925 F\n0.523172 0.355315 0.732925 F\n0.476827 0.644686 0.267074 F\n0.976826 0.355315 0.267074 F\n",
"nsites": 14,
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"elements": [
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"V",
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],
"chemical_system": "F-Li-O-V",
"density": 3.2813912207689944,
"density_atomic": 0.10260192526279545,
"volume": 136.44968127198047,
"volume_molar": 5.869422766264301,
"formula_full": "Li4 V2 O4 F4",
"formula_reduced": "Li2V(OF)2",
"formula_anonymous": "AB2C2D2",
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},
{
"id": "jvasp-8616",
"created_at": "2022-09-04T14:36:31.735215Z",
"updated_at": "2022-09-04T14:36:31.735229Z",
"structure_string": "Sr2 Co1 Br2 O2\n1.0\n3.813710 0.000000 -0.922195\n-0.222997 3.807186 -0.922195\n0.272452 0.288876 9.473551\nSr Co Br O\n2 1 2 2\ndirect\n0.596330 0.596329 0.192658 Sr\n0.403669 0.403672 0.807342 Sr\n0.000000 0.000000 0.000000 Co\n0.178426 0.178427 0.356851 Br\n0.821573 0.821574 0.643147 Br\n0.500001 0.000000 -0.000000 O\n0.999999 0.500001 -0.000001 O\n",
"nsites": 7,
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"elements": [
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],
"chemical_system": "Br-Co-O-Sr",
"density": 5.067632796178318,
"density_atomic": 0.05014930013412299,
"volume": 139.58320417789847,
"volume_molar": 12.008424332730351,
"formula_full": "Sr2 Co1 Br2 O2",
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"formula_anonymous": "AB2C2D2",
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},
{
"id": "jvasp-57195",
"created_at": "2022-09-04T14:36:36.454377Z",
"updated_at": "2022-09-04T14:36:36.454399Z",
"structure_string": "Ba2 Mn2 As2 O1\n1.0\n4.190207 0.001125 0.002342\n2.095251 6.046475 -0.060419\n2.089871 2.009145 6.331273\nBa Mn As O\n2 2 2 1\ndirect\n0.949312 0.808040 0.293618 Ba\n0.049986 0.194276 0.706386 Ba\n0.690626 0.696740 0.922296 Mn\n0.308671 0.305566 0.077713 Mn\n0.312628 0.641009 0.734016 As\n0.686664 0.361303 0.265994 As\n0.499646 0.001156 0.000006 O\n",
"nsites": 7,
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"elements": [
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],
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"density_atomic": 0.04350991548582894,
"volume": 160.8828682344805,
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"formula_full": "Ba2 Mn2 As2 O1",
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"spacegroup": 12
},
{
"id": "jvasp-8197",
"created_at": "2022-09-04T14:37:58.695629Z",
"updated_at": "2022-09-04T14:37:58.695640Z",
"structure_string": "Tm2 Fe2 Si2 C1\n1.0\n3.643209 0.000000 1.340605\n1.461039 5.140602 1.650172\n0.009471 -0.017801 5.594930\nTm Fe Si C\n2 2 2 1\ndirect\n0.559511 0.173076 0.707903 Tm\n0.440490 0.826924 0.292097 Tm\n0.201917 0.693267 0.902899 Fe\n0.798084 0.306732 0.097101 Fe\n0.159403 0.391632 0.289563 Si\n0.840597 0.608368 0.710438 Si\n0.000000 0.000000 0.000000 C\n",
"nsites": 7,
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"elements": [
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],
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"density": 8.204264803005998,
"density_atomic": 0.06680005066086614,
"volume": 104.79033968908126,
"volume_molar": 9.015173941369458,
"formula_full": "Tm2 Fe2 Si2 C1",
"formula_reduced": "Tm2Fe2Si2C",
"formula_anonymous": "AB2C2D2",
"energy_above_hull": 3.4591209571428574,
"spacegroup": 12
},
{
"id": "jvasp-32973",
"created_at": "2022-09-04T14:37:56.162455Z",
"updated_at": "2022-09-04T14:37:56.162472Z",
"structure_string": "Sn2 C4 S4 N4\n1.0\n4.759771 0.008281 -0.572490\n-0.438603 5.615151 -1.034724\n0.044410 0.034787 10.319198\nSn C S N\n2 4 4 4\ndirect\n0.817629 0.803915 0.255996 Sn\n0.182371 0.196086 0.744005 Sn\n0.795217 0.251334 0.002674 C\n0.204783 0.748666 0.997326 C\n0.809282 0.601760 0.626737 C\n0.190718 0.398240 0.373264 C\n0.615999 0.282494 0.127334 S\n0.736256 0.859393 0.593283 S\n0.263745 0.140607 0.406718 S\n0.384002 0.717506 0.872667 S\n0.147691 0.588779 0.349299 N\n0.916800 0.225155 0.908288 N\n0.083200 0.774845 0.091712 N\n0.852310 0.411221 0.650702 N\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Sn",
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],
"chemical_system": "C-N-S-Sn",
"density": 2.8245917091373807,
"density_atomic": 0.05069535858032801,
"volume": 276.1594037808543,
"volume_molar": 11.879077155471292,
"formula_full": "Sn2 C4 S4 N4",
"formula_reduced": "SnC2(SN)2",
"formula_anonymous": "AB2C2D2",
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},
{
"id": "jvasp-10723",
"created_at": "2022-09-04T14:38:03.810526Z",
"updated_at": "2022-09-04T14:38:03.810550Z",
"structure_string": "Ca2 C4 S4 N4\n1.0\n5.802483 0.029833 0.076542\n2.249011 5.348986 0.076542\n0.006243 0.004171 7.705466\nCa C S N\n2 4 4 4\ndirect\n0.413714 0.586285 0.750000 Ca\n0.586285 0.413715 0.250000 Ca\n0.747539 0.017607 0.899365 C\n0.017607 0.747540 0.399364 C\n0.252460 0.982393 0.100635 C\n0.982392 0.252460 0.600635 C\n0.860228 0.734331 0.826936 S\n0.265669 0.139771 0.673064 S\n0.139770 0.265669 0.173064 S\n0.734330 0.860230 0.326936 S\n0.659222 0.226972 0.950639 N\n0.226972 0.659223 0.450638 N\n0.773027 0.340777 0.549362 N\n0.340777 0.773028 0.049361 N\n",
"nsites": 14,
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"elements": [
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],
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"density": 2.174409804405528,
"density_atomic": 0.0586665199395144,
"volume": 238.63696047480062,
"volume_molar": 10.26503833227004,
"formula_full": "Ca2 C4 S4 N4",
"formula_reduced": "CaC2(SN)2",
"formula_anonymous": "AB2C2D2",
"energy_above_hull": 4.11807956,
"spacegroup": 15
},
{
"id": "jvasp-56861",
"created_at": "2022-09-04T14:37:57.282680Z",
"updated_at": "2022-09-04T14:37:57.282695Z",
"structure_string": "Sr2 C1 N2 Cl2\n1.0\n4.242814 0.000000 0.000000\n-2.121407 4.804322 -0.674457\n0.000000 -0.025833 7.264811\nSr C N Cl\n2 1 2 2\ndirect\n0.682537 0.365077 0.270076 Sr\n0.317462 0.634924 0.729923 Sr\n0.000000 0.000000 0.500000 C\n0.114917 0.229833 0.445517 N\n0.885082 0.770167 0.554483 N\n0.371304 0.742608 0.148939 Cl\n0.628695 0.257392 0.851061 Cl\n",
"nsites": 7,
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"elements": [
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],
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"density": 3.2105525649983444,
"density_atomic": 0.04729382849339063,
"volume": 148.01085517909084,
"volume_molar": 12.733460055663713,
"formula_full": "Sr2 C1 N2 Cl2",
"formula_reduced": "Sr2C(NCl)2",
"formula_anonymous": "AB2C2D2",
"energy_above_hull": 2.266523893571428,
"spacegroup": 12
},
{
"id": "jvasp-35258",
"created_at": "2022-09-04T14:38:00.666812Z",
"updated_at": "2022-09-04T14:38:00.666848Z",
"structure_string": "K4 Cu2 Cl4 F4\n1.0\n5.647291 -0.000000 -2.516470\n0.000000 6.182812 -0.000000\n0.147831 -0.000000 7.926619\nK Cu Cl F\n4 2 4 4\ndirect\n0.122267 0.500000 0.244535 K\n0.622267 0.000000 0.244535 K\n0.877732 0.500000 0.755465 K\n0.377732 0.000000 0.755465 K\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.000000 Cu\n0.160030 0.000000 0.320060 Cl\n0.839969 0.000000 0.679941 Cl\n0.660030 0.500000 0.320060 Cl\n0.339970 0.500000 0.679941 Cl\n0.778319 0.221691 0.000000 F\n0.221681 0.778309 0.000000 F\n0.278319 0.278309 0.000000 F\n0.721681 0.721690 0.000000 F\n",
"nsites": 14,
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"elements": [
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],
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"density": 2.9828426529650813,
"density_atomic": 0.050167162485474745,
"volume": 279.06700930222075,
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"formula_full": "K4 Cu2 Cl4 F4",
"formula_reduced": "K2Cu(ClF)2",
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"energy_above_hull": 0.0,
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},
{
"id": "jvasp-97546",
"created_at": "2022-09-04T14:36:04.419386Z",
"updated_at": "2022-09-04T14:36:04.419405Z",
"structure_string": "Cu2 H40 Se4 N4 O28\n1.0\n6.177943 0.000000 -1.728858\n0.000000 12.439054 0.000000\n-0.041080 0.000000 9.195583\nCu H Se N O\n2 40 4 4 28\ndirect\n0.500000 0.500000 -0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.384803 0.629953 0.730076 H\n0.615196 0.129954 0.769923 H\n0.884277 0.419092 0.682315 H\n0.115723 0.919092 0.817685 H\n0.115723 0.580908 0.317685 H\n0.884277 0.080908 0.182315 H\n0.896947 0.293091 0.755963 H\n0.103052 0.793091 0.744036 H\n0.103052 0.706909 0.244036 H\n0.896947 0.206909 0.255963 H\n0.705878 0.323803 0.592836 H\n0.294121 0.823803 0.907163 H\n0.294121 0.676197 0.407163 H\n0.705878 0.176197 0.092837 H\n0.037002 0.812453 0.908354 H\n0.037002 0.687546 0.408354 H\n0.962997 0.187547 0.091645 H\n0.384803 0.870046 0.230077 H\n0.615196 0.370046 0.269923 H\n0.962997 0.312453 0.591645 H\n0.176110 0.593806 0.778316 H\n0.181305 0.449107 0.098672 H\n0.818694 0.949107 0.401328 H\n0.818694 0.550893 0.901327 H\n0.823889 0.093806 0.721683 H\n0.181305 0.050893 0.598672 H\n0.188384 0.359809 0.979056 H\n0.811616 0.859809 0.520943 H\n0.188384 0.140191 0.479056 H\n0.509281 0.317430 0.871615 H\n0.811616 0.640191 0.020944 H\n0.490718 0.682570 0.128384 H\n0.509281 0.182570 0.371615 H\n0.442190 0.409291 0.742774 H\n0.557809 0.909291 0.757225 H\n0.557809 0.590708 0.257226 H\n0.442190 0.090709 0.242774 H\n0.823889 0.406194 0.221683 H\n0.176110 0.906194 0.278317 H\n0.490718 0.817430 0.628384 H\n0.247325 0.130978 0.925982 Se\n0.247325 0.369022 0.425982 Se\n0.752674 0.869022 0.074018 Se\n0.752674 0.630978 0.574018 Se\n0.136863 0.662522 0.342623 N\n0.863136 0.162522 0.157376 N\n0.863136 0.337477 0.657376 N\n0.136863 0.837477 0.842623 N\n0.323992 0.876907 0.317311 O\n0.676007 0.376907 0.182689 O\n0.541132 0.107561 0.345530 O\n0.458867 0.607561 0.154470 O\n0.458867 0.892439 0.654470 O\n0.541132 0.392439 0.845529 O\n0.211113 0.061474 0.498909 O\n0.788887 0.561474 0.001090 O\n0.788887 0.938526 0.501090 O\n0.211113 0.438526 -0.001091 O\n0.290611 0.050662 0.076170 O\n0.709388 0.550662 0.423830 O\n0.709388 0.949338 0.923829 O\n0.290611 0.449338 0.576170 O\n0.915256 0.733960 0.554189 O\n0.915256 0.766039 0.054189 O\n0.084743 0.266039 0.445810 O\n0.117282 0.061074 0.770887 O\n0.882717 0.561074 0.729112 O\n0.882717 0.938926 0.229112 O\n0.117282 0.438926 0.270887 O\n0.479910 0.183784 0.906529 O\n0.520090 0.683784 0.593470 O\n0.520090 0.816215 0.093471 O\n0.479910 0.316216 0.406529 O\n0.323992 0.623093 0.817310 O\n0.084743 0.233960 0.945810 O\n0.676007 0.123093 0.682689 O\n",
"nsites": 78,
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"elements": [
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],
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"density": 2.3228075153812164,
"density_atomic": 0.1105165609963131,
"volume": 705.7765758979971,
"volume_molar": 5.4490844681648225,
"formula_full": "Cu2 H40 Se4 N4 O28",
"formula_reduced": "CuH20Se2(NO7)2",
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}
]
}