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{
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{
"id": "jvasp-48001",
"created_at": "2022-09-04T14:36:19.740870Z",
"updated_at": "2022-09-04T14:36:19.740886Z",
"structure_string": "Li4 Mn2 F8\n1.0\n3.251595 0.000000 0.000000\n0.000000 8.605237 0.000000\n0.000000 0.000000 8.616459\nLi Mn F\n4 2 8\ndirect\n0.000000 0.258206 0.988361 Li\n0.000000 0.234573 0.487986 Li\n0.000000 0.758206 0.011639 Li\n0.000000 0.734573 0.512014 Li\n0.499999 0.996211 0.249973 Mn\n0.499999 0.496210 0.750027 Mn\n0.000000 0.110344 0.136082 F\n0.499999 0.169634 0.423026 F\n0.499999 0.323073 0.923347 F\n0.000000 0.382110 0.636064 F\n0.000000 0.610344 0.863918 F\n0.499999 0.669635 0.576974 F\n0.499999 0.823073 0.076653 F\n0.000000 0.882110 0.363936 F\n",
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"volume": 241.09494727780907,
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"formula_full": "Li4 Mn2 F8",
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{
"id": "jvasp-110119",
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"updated_at": "2022-09-04T14:37:59.950671Z",
"structure_string": "Zn4 Fe1 Se5\n1.0\n4.008196 0.001508 16.186967\n1.975559 3.487522 16.186967\n0.002587 0.001508 16.675836\nZn Fe Se\n4 1 5\ndirect\n0.399741 0.399740 0.399740 Zn\n0.800013 0.800012 0.800011 Zn\n0.200221 0.200220 0.200220 Zn\n0.600467 0.600466 0.600465 Zn\n-0.000314 -0.000314 -0.000314 Fe\n0.049119 0.049119 0.049119 Se\n0.449809 0.449809 0.449808 Se\n0.850041 0.850040 0.850038 Se\n0.250256 0.250256 0.250256 Se\n0.650654 0.650654 0.650652 Se\n",
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"volume": 232.8607617936199,
"volume_molar": 14.023202850020093,
"formula_full": "Zn4 Fe1 Se5",
"formula_reduced": "Zn4FeSe5",
"formula_anonymous": "AB4C5",
"energy_above_hull": 0.4316323933333331,
"spacegroup": 160
},
{
"id": "jvasp-93122",
"created_at": "2022-09-04T14:35:57.180341Z",
"updated_at": "2022-09-04T14:35:57.180359Z",
"structure_string": "La1 Mg6 Mo1\n1.0\n6.707402 0.433664 0.000000\n-2.978136 5.158283 0.000000\n0.000000 0.000000 5.112844\nLa Mg Mo\n1 6 1\ndirect\n0.140158 0.320078 0.250000 La\n0.644772 0.323403 0.250000 Mg\n0.644771 0.821366 0.250000 Mg\n0.342093 0.157859 0.749999 Mg\n0.342092 0.684235 0.749999 Mg\n0.806222 0.153111 0.749999 Mg\n0.901544 0.700772 0.749999 Mg\n0.178344 0.839170 0.250000 Mo\n",
"nsites": 8,
"nelements": 3,
"elements": [
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"Mg",
"Mo"
],
"chemical_system": "La-Mg-Mo",
"density": 3.4448134950768083,
"density_atomic": 0.04359650863023917,
"volume": 183.50093278917026,
"volume_molar": 13.813355585596035,
"formula_full": "La1 Mg6 Mo1",
"formula_reduced": "LaMg6Mo",
"formula_anonymous": "ABC6",
"energy_above_hull": 0.4315606499999998,
"spacegroup": 38
},
{
"id": "jvasp-11341",
"created_at": "2022-09-04T14:37:19.208943Z",
"updated_at": "2022-09-04T14:37:19.208962Z",
"structure_string": "Ca1 Cr2 F12\n1.0\n4.909218 -0.143474 0.762262\n-2.591518 4.799642 0.878888\n1.123304 -0.116163 8.912372\nCa Cr F\n1 2 12\ndirect\n0.500000 0.000001 0.500000 Ca\n0.011728 0.751550 0.225913 Cr\n-0.011729 0.248451 0.774087 Cr\n0.227830 0.707422 0.053644 F\n0.198742 0.205646 0.579106 F\n0.634062 0.554940 0.206987 F\n0.618942 0.065765 0.725751 F\n0.076724 0.073764 0.132012 F\n0.061325 0.575762 0.652824 F\n0.365938 0.445061 0.793013 F\n0.381058 0.934236 0.274248 F\n0.772170 0.292579 0.946356 F\n0.801258 0.794355 0.420894 F\n0.923276 0.926237 0.867987 F\n0.938675 0.424239 0.347176 F\n",
"nsites": 15,
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"elements": [
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"Cr",
"F"
],
"chemical_system": "Ca-Cr-F",
"density": 3.04093055828914,
"density_atomic": 0.0738322567858655,
"volume": 203.16323315843178,
"volume_molar": 8.156517248911838,
"formula_full": "Ca1 Cr2 F12",
"formula_reduced": "CaCr2F12",
"formula_anonymous": "AB2C12",
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"spacegroup": 2
},
{
"id": "jvasp-94235",
"created_at": "2022-09-04T14:36:06.184906Z",
"updated_at": "2022-09-04T14:36:06.184917Z",
"structure_string": "Mg6 V1 Fe1\n1.0\n6.120377 0.161971 0.000000\n-2.919917 5.057443 0.000000\n0.000000 0.000000 4.793286\nMg V Fe\n6 1 1\ndirect\n0.653503 0.327315 0.250000 Mg\n0.653502 0.826185 0.250000 Mg\n0.327864 0.163577 0.750001 Mg\n0.327864 0.664286 0.750001 Mg\n0.868646 0.184323 0.750001 Mg\n0.855183 0.677592 0.750001 Mg\n0.152113 0.826056 0.250000 V\n0.161323 0.330660 0.250000 Fe\n",
"nsites": 8,
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"elements": [
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"V",
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],
"chemical_system": "Fe-Mg-V",
"density": 2.7847283662225326,
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"volume": 150.6357216760715,
"volume_molar": 11.339368992718573,
"formula_full": "Mg6 V1 Fe1",
"formula_reduced": "Mg6VFe",
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"energy_above_hull": 0.4314092499999999,
"spacegroup": 38
},
{
"id": "jvasp-123669",
"created_at": "2022-09-04T14:38:52.596298Z",
"updated_at": "2022-09-04T14:38:52.596327Z",
"structure_string": "Hg1 Se2\n1.0\n2.454608 -3.768489 -0.597334\n2.036305 3.526982 -0.000000\n-0.764608 0.441446 5.224453\nHg Se\n1 2\ndirect\n0.000000 0.333354 0.166667 Hg\n0.782240 0.724444 0.450446 Se\n0.217760 -0.057796 0.882888 Se\n",
"nsites": 3,
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"elements": [
"Hg",
"Se"
],
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"density": 7.157565536442908,
"density_atomic": 0.03606917562211365,
"volume": 83.17351168294321,
"volume_molar": 16.69608649527295,
"formula_full": "Hg1 Se2",
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"formula_anonymous": "AB2",
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"spacegroup": 12
},
{
"id": "jvasp-117676",
"created_at": "2022-09-04T14:38:47.021490Z",
"updated_at": "2022-09-04T14:38:47.021507Z",
"structure_string": "Be1 Zn1 Cl1\n1.0\n4.702437 -0.000000 -0.000000\n-2.351218 4.072429 -0.000000\n0.000000 -0.000000 2.852537\nBe Zn Cl\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Be\n0.666667 0.333333 0.000000 Zn\n0.333333 0.666667 0.000000 Cl\n",
"nsites": 3,
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"elements": [
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"Zn",
"Cl"
],
"chemical_system": "Be-Cl-Zn",
"density": 3.33992687710369,
"density_atomic": 0.054917841724573035,
"volume": 54.62705572163167,
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"formula_full": "Be1 Zn1 Cl1",
"formula_reduced": "BeZnCl",
"formula_anonymous": "ABC",
"energy_above_hull": 0.4312333612499999,
"spacegroup": 187
},
{
"id": "jvasp-19027",
"created_at": "2022-09-04T14:37:43.872276Z",
"updated_at": "2022-09-04T14:37:43.872301Z",
"structure_string": "Ag12 Au4 Se8\n1.0\n8.205835 -0.000000 -2.901201\n-4.102917 7.106461 -2.901201\n0.000000 0.000000 8.703602\nAg Au Se\n12 4 8\ndirect\n0.250000 0.128511 0.878511 Ag\n0.878510 0.128511 0.750000 Ag\n0.371489 0.250000 0.621489 Ag\n0.621489 0.750000 0.371489 Ag\n0.878510 0.250000 0.128511 Ag\n0.128510 0.878511 0.250000 Ag\n0.128510 0.750000 0.878510 Ag\n0.621489 0.371489 0.250000 Ag\n0.749999 0.878511 0.128511 Ag\n0.371489 0.621489 0.750000 Ag\n0.250000 0.621489 0.371489 Ag\n0.749999 0.371489 0.621489 Ag\n-0.000000 0.250000 0.500000 Au\n0.500000 0.000000 0.250000 Au\n0.250000 0.250000 0.250000 Au\n0.250000 0.500000 -0.000000 Au\n-0.000000 0.538587 0.500000 Se\n0.500000 0.000000 0.538586 Se\n0.961413 0.500000 -0.000000 Se\n0.500000 -0.000000 0.961413 Se\n-0.000000 0.961413 0.500000 Se\n0.538586 0.538587 0.538586 Se\n0.538586 0.500000 -0.000000 Se\n0.961412 0.961413 0.961413 Se\n",
"nsites": 24,
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"elements": [
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"Au",
"Se"
],
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"density": 8.879287289662747,
"density_atomic": 0.04728637927958663,
"volume": 507.54573231536716,
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"formula_full": "Ag12 Au4 Se8",
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"formula_anonymous": "AB2C3",
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"spacegroup": 214
},
{
"id": "jvasp-97718",
"created_at": "2022-09-04T14:36:04.915408Z",
"updated_at": "2022-09-04T14:36:04.915431Z",
"structure_string": "Ta2 Pb2 F14\n1.0\n4.908956 -0.002774 0.000000\n-0.469895 6.795164 0.000000\n0.000000 0.000000 7.345875\nTa Pb F\n2 2 14\ndirect\n0.463623 0.785708 0.750000 Ta\n0.536379 0.214292 0.250000 Ta\n0.980435 0.683056 0.250000 Pb\n0.019567 0.316944 0.750000 Pb\n0.679637 0.794370 0.530240 F\n0.802059 0.358823 0.075344 F\n0.845437 0.050965 0.250000 F\n0.802059 0.358823 0.424656 F\n0.197943 0.641178 0.924657 F\n0.632439 0.060148 0.750000 F\n0.594083 0.512145 0.750000 F\n0.154565 0.949035 0.750000 F\n0.197943 0.641178 0.575344 F\n0.679637 0.794370 0.969761 F\n0.320365 0.205630 0.469761 F\n0.367562 0.939852 0.250000 F\n0.405918 0.487855 0.250000 F\n0.320365 0.205630 0.030240 F\n",
"nsites": 18,
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"elements": [
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],
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"density": 7.063421266640832,
"density_atomic": 0.07346100407114523,
"volume": 245.02796044779666,
"volume_molar": 8.1977381552908,
"formula_full": "Ta2 Pb2 F14",
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"formula_anonymous": "ABC7",
"energy_above_hull": 0.4311446663888894,
"spacegroup": 11
},
{
"id": "jvasp-93115",
"created_at": "2022-09-04T14:35:44.667338Z",
"updated_at": "2022-09-04T14:35:44.667372Z",
"structure_string": "La1 Mg6 Mo1\n1.0\n6.595749 -0.120294 0.000000\n-3.402053 5.651938 0.000000\n0.000000 0.000000 4.971095\nLa Mg Mo\n1 6 1\ndirect\n0.203591 0.296410 0.250000 La\n0.183701 0.823436 0.250000 Mg\n0.676565 0.316301 0.250000 Mg\n0.661689 0.838313 0.250000 Mg\n0.326676 0.687112 0.750001 Mg\n0.812889 0.173325 0.750001 Mg\n0.822141 0.677861 0.750001 Mg\n0.312753 0.187248 0.750001 Mo\n",
"nsites": 8,
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"elements": [
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],
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"density_atomic": 0.04364861481215335,
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"formula_full": "La1 Mg6 Mo1",
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"spacegroup": 38
},
{
"id": "jvasp-12318",
"created_at": "2022-09-04T14:38:09.827374Z",
"updated_at": "2022-09-04T14:38:09.827403Z",
"structure_string": "Ga12 Co4\n1.0\n6.255576 -0.000000 0.000000\n0.000000 6.255576 0.000000\n0.000000 0.000000 6.491504\nGa Co\n12 4\ndirect\n0.500000 0.000000 0.500000 Ga\n0.500000 0.000000 0.000000 Ga\n0.000000 0.500000 0.500000 Ga\n0.000000 0.500000 0.000000 Ga\n0.650868 0.349133 0.243249 Ga\n0.849133 0.849133 0.256751 Ga\n0.150867 0.150867 0.256751 Ga\n0.349133 0.650868 0.243249 Ga\n0.349133 0.650868 0.756751 Ga\n0.650868 0.349133 0.756751 Ga\n0.849133 0.849133 0.743248 Ga\n0.150867 0.150867 0.743248 Ga\n0.842990 0.157011 0.500000 Co\n0.657011 0.657011 0.000000 Co\n0.342989 0.342989 0.000000 Co\n0.157011 0.842990 0.500000 Co\n",
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"spacegroup": 136
},
{
"id": "jvasp-115594",
"created_at": "2022-09-04T14:38:44.293634Z",
"updated_at": "2022-09-04T14:38:44.293661Z",
"structure_string": "Ba2 O1\n1.0\n6.542760 0.285684 -1.111964\n0.159860 -4.318705 -0.169351\n-0.732836 0.140087 -4.260001\nBa O\n2 1\ndirect\n0.746528 0.041331 0.563524 Ba\n0.164613 0.541323 0.063775 Ba\n0.955586 0.041330 0.063673 O\n",
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"spacegroup": 115
}
]
}