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"results": [
{
"id": "jvasp-48582",
"created_at": "2022-09-04T14:36:43.680321Z",
"updated_at": "2022-09-04T14:36:43.680335Z",
"structure_string": "Li6 Mn5 Sb1 O12\n1.0\n2.464886 -4.635380 -0.201494\n-5.248558 -0.122642 -0.201494\n-0.428128 -0.731782 -10.321360\nLi Mn Sb O\n6 5 1 12\ndirect\n0.593014 0.926438 0.288018 Li\n0.741434 0.741434 0.716375 Li\n0.073564 0.406992 0.711984 Li\n0.926438 0.593014 0.288018 Li\n0.258569 0.258569 0.283624 Li\n0.406992 0.073565 0.711984 Li\n0.164672 0.835328 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.835328 0.164672 0.500000 Mn\n0.333395 0.666605 -0.000000 Mn\n0.666605 0.333395 -0.000000 Mn\n0.000000 0.000000 0.000000 Sb\n0.339391 0.009638 0.893245 O\n0.990362 0.660609 0.106754 O\n0.430234 0.755132 0.613417 O\n0.906994 0.906994 0.382894 O\n0.244868 0.569765 0.386583 O\n0.705068 0.705068 0.901424 O\n0.294932 0.294932 0.098575 O\n0.755132 0.430235 0.613417 O\n0.093005 0.093006 0.617105 O\n0.569765 0.244868 0.386583 O\n0.009637 0.339391 0.893245 O\n0.660609 0.990362 0.106754 O\n",
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],
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"volume": 252.70248972482452,
"volume_molar": 6.3408748480222785,
"formula_full": "Li6 Mn5 Sb1 O12",
"formula_reduced": "Li6Mn5SbO12",
"formula_anonymous": "AB5C6D12",
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"spacegroup": 12
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{
"id": "jvasp-28844",
"created_at": "2022-09-04T14:37:05.999295Z",
"updated_at": "2022-09-04T14:37:05.999333Z",
"structure_string": "Mo2 W2 Se6 S2\n1.0\n3.290967 0.000005 -0.000013\n-1.645479 2.850052 0.000269\n-0.000148 0.003287 35.212271\nMo W Se S\n2 2 6 2\ndirect\n0.333321 0.666641 0.094282 Mo\n0.666686 0.333371 0.282055 Mo\n0.333316 0.666631 0.470941 W\n0.666677 0.333359 0.655642 W\n0.333214 0.666428 0.329902 Se\n0.666667 0.333347 0.046490 Se\n0.666636 0.333278 0.422766 Se\n0.666631 0.333251 0.142165 Se\n0.666666 0.333324 0.519113 Se\n0.333480 0.666959 0.234159 Se\n0.333321 0.666635 0.699419 S\n0.333380 0.666764 0.611813 S\n",
"nsites": 12,
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"elements": [
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"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-W",
"density": 5.5177639336266076,
"density_atomic": 0.03633377495127857,
"volume": 330.2712150359077,
"volume_molar": 16.574497882687204,
"formula_full": "Mo2 W2 Se6 S2",
"formula_reduced": "MoWSe3S",
"formula_anonymous": "ABCD3",
"energy_above_hull": 3.591847666666666,
"spacegroup": 156
},
{
"id": "jvasp-43165",
"created_at": "2022-09-04T14:36:58.892235Z",
"updated_at": "2022-09-04T14:36:58.892256Z",
"structure_string": "Li2 Mn1 V3 O8\n1.0\n5.923361 0.079085 0.055921\n3.030169 5.090239 0.055921\n3.030169 1.749469 4.780484\nLi Mn V O\n2 1 3 8\ndirect\n0.119764 0.119764 0.119764 Li\n0.502949 0.502948 0.502948 Li\n0.874303 0.874303 0.874301 Mn\n0.020203 0.490531 0.490530 V\n0.490531 0.020202 0.490530 V\n0.490531 0.490531 0.020202 V\n0.252848 0.252847 0.252847 O\n0.252708 0.252708 0.716865 O\n0.252708 0.716866 0.252707 O\n0.716866 0.252707 0.252707 O\n0.285470 0.751397 0.751396 O\n0.751398 0.285469 0.751396 O\n0.751397 0.751397 0.285469 O\n0.738332 0.738331 0.738330 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"Mn",
"V",
"O"
],
"chemical_system": "Li-Mn-O-V",
"density": 4.092696456748588,
"density_atomic": 0.09868875697359555,
"volume": 141.86013107598203,
"volume_molar": 6.102154839797243,
"formula_full": "Li2 Mn1 V3 O8",
"formula_reduced": "Li2MnV3O8",
"formula_anonymous": "AB2C3D8",
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"spacegroup": 160
},
{
"id": "jvasp-101928",
"created_at": "2022-09-04T14:36:58.846737Z",
"updated_at": "2022-09-04T14:36:58.846766Z",
"structure_string": "Mg2 H4 C6 O8\n1.0\n4.349340 -0.122238 -1.311284\n-0.408976 5.762268 0.142442\n-0.216346 0.294734 7.655934\nMg H C O\n2 4 6 8\ndirect\n0.932487 0.160898 0.566865 Mg\n0.030616 0.229395 0.008079 Mg\n0.345899 0.603342 0.544064 H\n0.361719 0.786564 0.294557 H\n0.747528 0.663731 0.681504 H\n0.313726 0.704231 0.068283 H\n0.480459 0.716746 0.206957 C\n0.505451 0.653561 0.679880 C\n0.757864 0.886046 0.208413 C\n0.567209 0.475120 0.287254 C\n0.451976 0.473118 0.820152 C\n0.413827 0.894017 0.701004 C\n0.171655 0.377882 0.797249 O\n0.677564 0.420564 0.956699 O\n0.826231 0.454430 0.411029 O\n0.173559 0.909804 0.748026 O\n0.815769 0.931186 0.056310 O\n0.561182 0.074211 0.650885 O\n0.921388 0.974074 0.358643 O\n0.365022 0.303934 0.233101 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"O"
],
"chemical_system": "C-H-Mg-O",
"density": 2.2104433488235746,
"density_atomic": 0.10535449060242977,
"volume": 189.83528737728759,
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"formula_full": "Mg2 H4 C6 O8",
"formula_reduced": "MgH2C3O4",
"formula_anonymous": "AB2C3D4",
"energy_above_hull": 3.714134305,
"spacegroup": 1
},
{
"id": "jvasp-104689",
"created_at": "2022-09-04T14:36:51.139862Z",
"updated_at": "2022-09-04T14:36:51.139878Z",
"structure_string": "Ta1 Cu3 Se3 S1\n1.0\n5.624600 0.011454 0.070618\n0.069881 5.624177 0.070618\n0.011574 0.011454 5.625031\nTa Cu Se S\n1 3 3 1\ndirect\n0.999154 0.999154 0.999156 Ta\n0.006039 0.497473 0.006039 Cu\n0.006038 0.006038 0.497472 Cu\n0.497473 0.006038 0.006039 Cu\n0.260832 0.747471 0.747472 Se\n0.747471 0.747471 0.260834 Se\n0.747471 0.260832 0.747472 Se\n0.235518 0.235518 0.235518 S\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Ta",
"Cu",
"Se",
"S"
],
"chemical_system": "Cu-S-Se-Ta",
"density": 5.977874305203091,
"density_atomic": 0.04496220450631315,
"volume": 177.92721882390617,
"volume_molar": 13.393784459911057,
"formula_full": "Ta1 Cu3 Se3 S1",
"formula_reduced": "TaCu3Se3S",
"formula_anonymous": "ABC3D3",
"energy_above_hull": 1.60797883125,
"spacegroup": 160
},
{
"id": "jvasp-99404",
"created_at": "2022-09-04T14:36:43.687090Z",
"updated_at": "2022-09-04T14:36:43.687122Z",
"structure_string": "Mn2 In1 Cu4 Sn1\n1.0\n4.200168 0.001092 6.341253\n1.910443 3.740537 6.341253\n0.001783 0.001092 7.606109\nMn In Cu Sn\n2 1 4 1\ndirect\n0.250858 0.250858 0.250858 Mn\n0.749141 0.749142 0.749142 Mn\n0.000000 0.000000 0.000000 In\n0.625206 0.625206 0.625207 Cu\n0.124617 0.124617 0.124617 Cu\n0.875382 0.875383 0.875383 Cu\n0.374793 0.374793 0.374794 Cu\n0.500000 0.500000 0.500000 Sn\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Mn",
"In",
"Cu",
"Sn"
],
"chemical_system": "Cu-In-Mn-Sn",
"density": 8.309155813009347,
"density_atomic": 0.06698782222384238,
"volume": 119.42469145015184,
"volume_molar": 8.989903776654787,
"formula_full": "Mn2 In1 Cu4 Sn1",
"formula_reduced": "Mn2InCu4Sn",
"formula_anonymous": "ABC2D4",
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"spacegroup": 166
},
{
"id": "jvasp-101144",
"created_at": "2022-09-04T14:36:51.149738Z",
"updated_at": "2022-09-04T14:36:51.149764Z",
"structure_string": "Na1 Li1 Mn1 S2\n1.0\n3.761231 0.000000 0.000000\n-1.880616 3.257321 0.000000\n-0.000000 -0.000000 6.631902\nNa Li Mn S\n1 1 1 2\ndirect\n0.666666 0.333333 0.983732 Na\n0.000000 0.000000 0.639081 Li\n0.333332 0.666666 0.372197 Mn\n0.000000 0.000000 0.283998 S\n0.333332 0.666666 0.720990 S\n",
"nsites": 5,
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"elements": [
"Na",
"Li",
"Mn",
"S"
],
"chemical_system": "Li-Mn-Na-S",
"density": 3.045111810658757,
"density_atomic": 0.0615377110505109,
"volume": 81.25099089070666,
"volume_molar": 9.786098080666267,
"formula_full": "Na1 Li1 Mn1 S2",
"formula_reduced": "NaLiMnS2",
"formula_anonymous": "ABCD2",
"energy_above_hull": 1.5421612482758618,
"spacegroup": 156
},
{
"id": "jvasp-57319",
"created_at": "2022-09-04T14:36:51.162990Z",
"updated_at": "2022-09-04T14:36:51.163017Z",
"structure_string": "Ba2 Y1 Fe3 O8\n1.0\n3.916783 0.000000 0.000000\n0.000000 3.916783 -0.000000\n0.000000 -0.000000 11.749085\nBa Y Fe O\n2 1 3 8\ndirect\n0.500000 0.500000 0.168965 Ba\n0.500000 0.500000 0.831035 Ba\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.344266 Fe\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.655735 Fe\n0.000000 0.500000 0.380503 O\n0.500000 0.000000 0.380503 O\n0.500000 0.000000 0.000000 O\n0.000000 0.000000 0.184995 O\n0.000000 0.500000 0.619497 O\n0.500000 0.000000 0.619497 O\n0.000000 0.000000 0.815005 O\n0.000000 0.500000 0.000000 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 6.0719863236913705,
"density_atomic": 0.07767208575729716,
"volume": 180.24493437379752,
"volume_molar": 7.753288329114079,
"formula_full": "Ba2 Y1 Fe3 O8",
"formula_reduced": "Ba2YFe3O8",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": 2.6568158492857137,
"spacegroup": 123
},
{
"id": "jvasp-103907",
"created_at": "2022-09-04T14:37:04.042723Z",
"updated_at": "2022-09-04T14:37:04.042748Z",
"structure_string": "Zn1 H4 C4 O4\n1.0\n3.606115 -0.051682 0.104947\n-0.386197 4.595353 -1.060417\n0.767337 0.386479 7.279930\nZn H C O\n1 4 4 4\ndirect\n0.480453 0.603748 0.280277 Zn\n0.950196 0.064489 0.767964 H\n0.399970 0.162735 0.829201 H\n0.809549 0.550736 0.776367 H\n0.282956 0.666228 0.717951 H\n0.349966 0.136274 0.538876 C\n0.197468 0.214609 0.743282 C\n0.096368 0.528720 0.800894 C\n0.150377 0.623434 0.003189 C\n0.522763 0.904184 0.498911 O\n0.292437 0.287488 0.421984 O\n0.414313 0.807423 0.049331 O\n-0.033531 0.481791 0.130066 O\n",
"nsites": 13,
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"elements": [
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],
"chemical_system": "C-H-O-Zn",
"density": 2.4777041266596775,
"density_atomic": 0.10688386564640655,
"volume": 121.62733749737897,
"volume_molar": 5.634284205178786,
"formula_full": "Zn1 H4 C4 O4",
"formula_reduced": "ZnH4(CO)4",
"formula_anonymous": "AB4C4D4",
"energy_above_hull": 3.961311107692308,
"spacegroup": 1
},
{
"id": "jvasp-8410",
"created_at": "2022-09-04T14:37:05.831016Z",
"updated_at": "2022-09-04T14:37:05.831026Z",
"structure_string": "Ba1 Ta1 Cu1 O5\n1.0\n3.811819 0.000000 0.000000\n0.000000 3.811819 0.000000\n0.000000 -0.000000 8.608139\nBa Ta Cu O\n1 1 1 5\ndirect\n0.000000 0.000000 0.974581 Ba\n0.500000 0.500000 0.301603 Ta\n0.500000 0.500000 0.713319 Cu\n0.500000 0.000000 0.345461 O\n0.000000 0.500000 0.345461 O\n0.500000 0.000000 0.755456 O\n0.000000 0.500000 0.755456 O\n0.500000 0.500000 0.084812 O\n",
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"density_atomic": 0.06396113693634144,
"volume": 125.07595054106301,
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"formula_full": "Ba1 Ta1 Cu1 O5",
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"formula_anonymous": "ABCD5",
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"spacegroup": 99
},
{
"id": "jvasp-4513",
"created_at": "2022-09-04T14:36:51.171433Z",
"updated_at": "2022-09-04T14:36:51.171451Z",
"structure_string": "Ga2 Ag2 P4 Se12\n1.0\n3.220430 -5.577948 0.000000\n3.220430 5.577948 0.000000\n0.000000 0.000000 13.404891\nGa Ag P Se\n2 2 4 12\ndirect\n0.000000 0.000000 0.750000 Ga\n0.000000 0.000000 0.250000 Ga\n0.666667 0.333333 0.250000 Ag\n0.333333 0.666667 0.750000 Ag\n0.333333 0.666667 0.334759 P\n0.333333 0.666667 0.165241 P\n0.666667 0.333333 0.665241 P\n0.666667 0.333333 0.834759 P\n0.680182 0.984493 0.379672 Se\n0.304312 0.319818 0.379672 Se\n0.015507 0.695689 0.379672 Se\n0.680182 0.695688 0.120328 Se\n0.304311 0.984493 0.120328 Se\n0.984493 0.304311 0.620328 Se\n0.319818 0.015507 0.620328 Se\n0.984493 0.680182 0.879672 Se\n0.695688 0.680182 0.620328 Se\n0.695689 0.015507 0.879672 Se\n0.015507 0.319818 0.120328 Se\n0.319818 0.304312 0.879672 Se\n",
"nsites": 20,
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"elements": [
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"Ag",
"P",
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],
"chemical_system": "Ag-Ga-P-Se",
"density": 4.91891063719348,
"density_atomic": 0.04152870495430367,
"volume": 481.59459877227346,
"volume_molar": 14.50115231531177,
"formula_full": "Ga2 Ag2 P4 Se12",
"formula_reduced": "GaAg(PSe3)2",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 1.6092950785,
"spacegroup": 163
},
{
"id": "jvasp-9774",
"created_at": "2022-09-04T14:36:51.175871Z",
"updated_at": "2022-09-04T14:36:51.175890Z",
"structure_string": "Ba2 Er1 Sb1 O6\n1.0\n5.178164 -0.000000 2.989615\n1.726055 4.882021 2.989615\n-0.000000 -0.000000 5.979229\nBa Er Sb O\n2 1 1 6\ndirect\n0.749999 0.750000 0.750002 Ba\n0.250000 0.250000 0.250001 Ba\n0.000000 0.000000 0.000000 Er\n0.499999 0.500000 0.500001 Sb\n0.261613 0.738386 0.738388 O\n0.261613 0.738386 0.261615 O\n0.738386 0.261613 0.738388 O\n0.261613 0.261613 0.738387 O\n0.738386 0.261613 0.261615 O\n0.738385 0.738386 0.261615 O\n",
"nsites": 10,
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"elements": [
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"O"
],
"chemical_system": "Ba-Er-O-Sb",
"density": 7.246942330222543,
"density_atomic": 0.06615754316826632,
"volume": 151.15434342181987,
"volume_molar": 9.102727325715794,
"formula_full": "Ba2 Er1 Sb1 O6",
"formula_reduced": "Ba2ErSbO6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 1.7374369039999995,
"spacegroup": 225
}
]
}