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{
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"results": [
{
"id": "jvasp-53214",
"created_at": "2022-09-04T14:37:34.088178Z",
"updated_at": "2022-09-04T14:37:34.088205Z",
"structure_string": "Na4 Zr8 S4 N8 Cl4\n1.0\n0.000000 6.379323 -0.001584\n7.323312 0.000000 0.000000\n0.000000 -2.077595 -9.939141\nNa Zr S N Cl\n4 8 4 8 4\ndirect\n0.738255 0.875962 0.992456 Na\n0.238255 0.624038 0.992456 Na\n0.761744 0.375962 0.007543 Na\n0.261744 0.124038 0.007543 Na\n0.472967 0.633136 0.632748 Zr\n0.554238 0.880762 0.372659 Zr\n0.945760 0.380762 0.627340 Zr\n0.054238 0.619238 0.372659 Zr\n0.445761 0.119238 0.627340 Zr\n0.527031 0.366864 0.367251 Zr\n0.972967 0.866864 0.632748 Zr\n0.027032 0.133136 0.367251 Zr\n0.646676 0.122856 0.189797 S\n0.146676 0.377144 0.189797 S\n0.853323 0.622856 0.810203 S\n0.353323 0.877144 0.810203 S\n0.902560 0.866382 0.411752 N\n0.402561 0.633618 0.411752 N\n0.872409 0.385920 0.412643 N\n0.372410 0.114080 0.412644 N\n0.127589 0.614080 0.587356 N\n0.597438 0.366382 0.588247 N\n0.097438 0.133618 0.588247 N\n0.627589 0.885920 0.587356 N\n0.135869 0.870040 0.169737 Cl\n0.635868 0.629960 0.169737 Cl\n0.364130 0.370040 0.830263 Cl\n0.864130 0.129960 0.830263 Cl\n",
"nsites": 28,
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],
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"density_atomic": 0.060298222490366274,
"volume": 464.3586302145723,
"volume_molar": 9.987260836689082,
"formula_full": "Na4 Zr8 S4 N8 Cl4",
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{
"id": "jvasp-48610",
"created_at": "2022-09-04T14:37:05.593311Z",
"updated_at": "2022-09-04T14:37:05.593333Z",
"structure_string": "Li1 Nb1 Te2 W1 O12\n1.0\n5.107997 -0.000587 -0.000398\n-0.002268 5.381332 -0.032451\n-0.006099 -0.444567 7.415912\nLi Nb Te W O\n1 1 2 1 12\ndirect\n0.501778 0.928407 0.281941 Li\n0.506237 0.504114 0.506597 Nb\n0.004779 0.008238 0.494341 Te\n0.493465 0.504595 0.998841 Te\n0.993848 0.006215 0.989692 W\n0.693615 0.200535 0.941391 O\n0.314383 0.186324 0.429096 O\n0.824259 0.315634 0.554434 O\n0.192743 0.303414 0.056002 O\n0.376783 0.506601 0.755031 O\n0.801105 0.705915 0.938941 O\n0.874282 0.010945 0.244333 O\n0.197019 0.710172 0.435535 O\n0.694309 0.827053 0.546182 O\n0.305951 0.817910 0.059428 O\n0.611953 0.520018 0.241172 O\n0.112135 0.005034 0.749605 O\n",
"nsites": 17,
"nelements": 5,
"elements": [
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"W",
"O"
],
"chemical_system": "Li-Nb-O-Te-W",
"density": 5.9558996439287775,
"density_atomic": 0.08342592110647397,
"volume": 203.77359667750525,
"volume_molar": 7.218548719784735,
"formula_full": "Li1 Nb1 Te2 W1 O12",
"formula_reduced": "LiNbTe2WO12",
"formula_anonymous": "ABCD2E12",
"energy_above_hull": 3.201250407843137,
"spacegroup": 1
},
{
"id": "jvasp-46403",
"created_at": "2022-09-04T14:38:10.760045Z",
"updated_at": "2022-09-04T14:38:10.760082Z",
"structure_string": "Li1 Sb1 Te2 W1 O12\n1.0\n5.084708 0.003518 0.001537\n-0.004477 5.332048 -0.048297\n-0.021744 -0.457611 7.357129\nLi Sb Te W O\n1 1 2 1 12\ndirect\n0.998716 0.578382 0.715288 Li\n0.499301 0.500071 0.491329 Sb\n0.503904 0.507095 -0.000941 Te\n0.000447 0.003702 0.496480 Te\n0.001711 0.012926 0.004065 W\n0.694572 0.193485 0.940042 O\n0.821232 0.314707 0.569521 O\n0.193329 0.310945 0.058447 O\n0.637448 0.505743 0.241295 O\n0.364408 0.496926 0.753068 O\n0.166121 0.679261 0.443874 O\n0.875381 0.005828 0.246634 O\n0.303087 0.811583 0.057746 O\n0.112019 -0.009880 0.752415 O\n0.316804 0.173300 0.431374 O\n0.812186 0.690332 0.933859 O\n0.699338 0.811201 0.572704 O\n",
"nsites": 17,
"nelements": 5,
"elements": [
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"Sb",
"Te",
"W",
"O"
],
"chemical_system": "Li-O-Sb-Te-W",
"density": 6.328287481376859,
"density_atomic": 0.08527555914032568,
"volume": 199.35372070707334,
"volume_molar": 7.061977453692483,
"formula_full": "Li1 Sb1 Te2 W1 O12",
"formula_reduced": "LiSbTe2WO12",
"formula_anonymous": "ABCD2E12",
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"spacegroup": 1
},
{
"id": "jvasp-121977",
"created_at": "2022-09-04T14:38:54.164486Z",
"updated_at": "2022-09-04T14:38:54.164521Z",
"structure_string": "Fe1 Cu1 As2 Pb1 O10\n1.0\n5.152600 -0.024901 -0.405313\n-2.257641 4.897731 -1.836764\n0.218500 -0.069695 7.788304\nFe Cu As Pb O\n1 1 2 1 10\ndirect\n-0.000000 -0.000001 0.500000 Fe\n0.500000 0.500000 0.500000 Cu\n0.597045 0.236055 0.775985 As\n0.402954 0.763944 0.224015 As\n0.000000 0.000000 0.000000 Pb\n0.852648 0.645398 0.435633 O\n0.147352 0.354601 0.564367 O\n0.700531 -0.009955 0.629463 O\n0.299469 0.009954 0.370537 O\n0.773300 0.952333 0.276016 O\n0.226700 0.047666 0.723984 O\n0.307794 0.469517 0.271893 O\n0.692205 0.530482 0.728107 O\n0.711879 0.295735 -0.001019 O\n0.288121 0.704265 0.001020 O\n",
"nsites": 15,
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"elements": [
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"Cu",
"As",
"Pb",
"O"
],
"chemical_system": "As-Cu-Fe-O-Pb",
"density": 5.396628390587993,
"density_atomic": 0.07659761731668444,
"volume": 195.82854565807378,
"volume_molar": 7.862047111860048,
"formula_full": "Fe1 Cu1 As2 Pb1 O10",
"formula_reduced": "FeCuAs2PbO10",
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"spacegroup": 2
},
{
"id": "jvasp-111516",
"created_at": "2022-09-04T14:38:41.592279Z",
"updated_at": "2022-09-04T14:38:41.592303Z",
"structure_string": "H8 C4 Br4 Cl4\n1.0\n5.892180 0.075061 2.151171\n4.231771 4.100675 2.151171\n0.348319 0.143668 14.450777\nH C Br Cl\n8 4 4 4\ndirect\n0.209371 0.452654 0.528757 H\n0.547346 0.790630 0.971243 H\n0.790628 0.547347 0.471243 H\n0.452653 0.209372 0.028757 H\n0.021423 0.511007 0.659625 H\n0.488993 0.978578 0.840375 H\n0.978576 0.488994 0.340375 H\n0.511006 0.021424 0.159625 H\n0.340642 0.238196 0.107499 C\n0.761804 0.659359 0.392501 C\n0.659357 0.761805 0.892501 C\n0.238196 0.340643 0.607499 C\n0.606247 0.223904 0.632495 Br\n0.776096 0.393754 0.867505 Br\n0.393752 0.776097 0.367505 Br\n0.223903 0.606248 0.132495 Br\n0.316341 -0.009362 0.628712 Cl\n0.009361 0.683660 0.871288 Cl\n0.683659 0.009362 0.371288 Cl\n-0.009362 0.316342 0.128712 Cl\n",
"nsites": 20,
"nelements": 4,
"elements": [
"H",
"C",
"Br",
"Cl"
],
"chemical_system": "Br-C-Cl-H",
"density": 2.519906950494824,
"density_atomic": 0.058644359520838796,
"volume": 341.03876593439753,
"volume_molar": 10.268917265368174,
"formula_full": "H8 C4 Br4 Cl4",
"formula_reduced": "H2CBrCl",
"formula_anonymous": "ABCD2",
"energy_above_hull": 2.3576376345000005,
"spacegroup": 15
},
{
"id": "jvasp-106661",
"created_at": "2022-09-04T14:38:45.807236Z",
"updated_at": "2022-09-04T14:38:45.807262Z",
"structure_string": "Nd2 P2 Os4 C2\n1.0\n5.894141 -0.005473 0.000000\n-4.569614 3.722842 0.000000\n-0.000000 -0.000000 7.156184\nNd P Os C\n2 2 4 2\ndirect\n0.545653 0.454348 0.250000 Nd\n0.454348 0.545652 0.750000 Nd\n0.270206 0.729794 0.250000 P\n0.729794 0.270206 0.750000 P\n0.832787 0.167214 0.053125 Os\n0.167214 0.832786 0.946875 Os\n0.167214 0.832786 0.553124 Os\n0.832787 0.167214 0.446875 Os\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Nd",
"P",
"Os",
"C"
],
"chemical_system": "C-Nd-Os-P",
"density": 12.020050047548892,
"density_atomic": 0.06375564523643627,
"volume": 156.8488557039183,
"volume_molar": 9.445658870939251,
"formula_full": "Nd2 P2 Os4 C2",
"formula_reduced": "NdPOs2C",
"formula_anonymous": "ABCD2",
"energy_above_hull": 4.7127114,
"spacegroup": 63
},
{
"id": "jvasp-108918",
"created_at": "2022-09-04T14:38:15.586556Z",
"updated_at": "2022-09-04T14:38:15.586577Z",
"structure_string": "U2 Co2 Ni2 Ge4\n1.0\n4.116518 -0.000000 0.000000\n0.000000 4.116518 0.000000\n-0.000000 -0.000000 9.228345\nU Co Ni Ge\n2 2 2 4\ndirect\n-0.000000 0.500000 0.235632 U\n0.500000 0.000000 0.764368 U\n0.500000 0.500000 -0.000000 Co\n0.000000 0.000000 0.000000 Co\n-0.000000 0.500000 0.623344 Ni\n0.500000 0.000000 0.376656 Ni\n-0.000000 0.500000 0.870154 Ge\n0.500000 0.000000 0.129845 Ge\n0.500000 0.500000 0.500000 Ge\n0.000000 0.000000 0.500000 Ge\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Co",
"Ni",
"Ge"
],
"chemical_system": "Co-Ge-Ni-U",
"density": 10.63841793752247,
"density_atomic": 0.06394640594063007,
"volume": 156.38095453377514,
"volume_molar": 9.41748120385554,
"formula_full": "U2 Co2 Ni2 Ge4",
"formula_reduced": "UCoNiGe2",
"formula_anonymous": "ABCD2",
"energy_above_hull": 2.4534062400000005,
"spacegroup": 129
},
{
"id": "jvasp-113773",
"created_at": "2022-09-04T14:38:46.219492Z",
"updated_at": "2022-09-04T14:38:46.219512Z",
"structure_string": "U1 Si2 Ru1 Rh1\n1.0\n3.825365 -0.005950 -4.238848\n-0.569950 3.782672 -4.238848\n0.005128 0.005950 5.709749\nU Si Ru Rh\n1 2 1 1\ndirect\n0.000000 0.000000 0.000000 U\n0.622158 0.622158 -0.000001 Si\n0.377841 0.377841 -0.000001 Si\n0.749999 0.250000 0.499999 Ru\n0.250000 0.750000 0.499999 Rh\n",
"nsites": 5,
"nelements": 4,
"elements": [
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],
"chemical_system": "Rh-Ru-Si-U",
"density": 9.991482930444754,
"density_atomic": 0.060390492406147765,
"volume": 82.79448967518269,
"volume_molar": 9.972001419526336,
"formula_full": "U1 Si2 Ru1 Rh1",
"formula_reduced": "USi2RuRh",
"formula_anonymous": "ABCD2",
"energy_above_hull": 4.045677339999999,
"spacegroup": 119
},
{
"id": "jvasp-113252",
"created_at": "2022-09-04T14:38:45.925545Z",
"updated_at": "2022-09-04T14:38:45.925562Z",
"structure_string": "Li4 Mn4 O4 F8\n1.0\n6.444460 -0.008578 -0.716771\n-0.462356 6.427785 0.716701\n0.002881 -0.002731 5.251189\nLi Mn O F\n4 4 4 8\ndirect\n0.218355 0.609334 0.666020 Li\n0.390667 0.781643 0.166020 Li\n0.609332 0.218358 0.833980 Li\n0.781641 0.390665 0.333979 Li\n0.089283 0.089283 0.749995 Mn\n0.259335 0.259331 0.250002 Mn\n0.740667 0.740670 0.750003 Mn\n0.910714 0.910717 0.250001 Mn\n0.001335 0.193183 0.401198 O\n0.806811 -0.001337 0.901211 O\n0.193178 0.001332 0.098796 O\n-0.001334 0.806825 0.598807 O\n0.127365 0.376463 0.867396 F\n0.290962 0.536293 0.355854 F\n0.376475 0.127366 0.632590 F\n0.463706 0.709034 0.855856 F\n0.536289 0.290962 0.144145 F\n0.623533 0.872632 0.367406 F\n0.709040 0.463708 0.644145 F\n0.872635 0.623530 0.132599 F\n",
"nsites": 20,
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"elements": [
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"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.5382294504366825,
"density_atomic": 0.09194247926814265,
"volume": 217.52730793425366,
"volume_molar": 6.549900337619701,
"formula_full": "Li4 Mn4 O4 F8",
"formula_reduced": "LiMnOF2",
"formula_anonymous": "ABCD2",
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"spacegroup": 15
},
{
"id": "jvasp-29447",
"created_at": "2022-09-04T14:38:06.893754Z",
"updated_at": "2022-09-04T14:38:06.893773Z",
"structure_string": "Mn2 Bi2 S4 Br2\n1.0\n3.702489 -0.000000 -0.000000\n-1.851244 6.245937 -0.148444\n-0.000000 -0.090466 8.921943\nMn Bi S Br\n2 2 4 2\ndirect\n0.500000 0.000000 0.000000 Mn\n0.500000 -0.000000 0.500000 Mn\n0.216682 0.433364 0.786236 Bi\n0.783319 0.566636 0.213765 Bi\n0.119291 0.238581 0.046548 S\n0.556476 0.112952 0.749867 S\n0.880710 0.761419 0.953452 S\n0.443525 0.887048 0.250133 S\n0.127775 0.255550 0.450838 Br\n0.872226 0.744450 0.549162 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"S",
"Br"
],
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"density": 6.568141254729863,
"density_atomic": 0.04847902208456596,
"volume": 206.27478793933125,
"volume_molar": 12.422158082098033,
"formula_full": "Mn2 Bi2 S4 Br2",
"formula_reduced": "MnBiS2Br",
"formula_anonymous": "ABCD2",
"energy_above_hull": 1.818485129275862,
"spacegroup": 12
},
{
"id": "jvasp-43686",
"created_at": "2022-09-04T14:38:11.304681Z",
"updated_at": "2022-09-04T14:38:11.304706Z",
"structure_string": "Li4 Mn4 O4 F8\n1.0\n6.487550 -0.002366 0.023277\n-0.538011 6.465204 -0.023277\n-0.600096 0.552434 5.190658\nLi Mn O F\n4 4 4 8\ndirect\n0.218466 0.609416 0.665813 Li\n0.390583 0.781533 0.165813 Li\n0.609416 0.218465 0.834188 Li\n0.781534 0.390582 0.334187 Li\n0.089407 0.089407 0.750000 Mn\n0.259539 0.259538 0.250000 Mn\n0.740461 0.740460 0.750000 Mn\n0.910593 0.910591 0.250000 Mn\n0.001393 0.193359 0.401128 O\n0.806640 -0.001395 0.901129 O\n0.193359 0.001393 0.098872 O\n-0.001394 0.806640 0.598872 O\n0.128402 0.376879 0.867180 F\n0.290781 0.536783 0.355797 F\n0.376879 0.128401 0.632821 F\n0.463216 0.709217 0.855797 F\n0.536784 0.290781 0.144203 F\n0.623120 0.871597 0.367180 F\n0.709218 0.463215 0.644204 F\n0.871598 0.623119 0.132820 F\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.5326044823404295,
"density_atomic": 0.09179631194920015,
"volume": 217.8736767885397,
"volume_molar": 6.560329747596655,
"formula_full": "Li4 Mn4 O4 F8",
"formula_reduced": "LiMnOF2",
"formula_anonymous": "ABCD2",
"energy_above_hull": 1.0017282612758618,
"spacegroup": 15
},
{
"id": "jvasp-108947",
"created_at": "2022-09-04T14:37:56.507788Z",
"updated_at": "2022-09-04T14:37:56.507810Z",
"structure_string": "Ce1 Co1 Ge2 Ru1\n1.0\n3.871019 -0.001139 -4.424592\n-0.547241 3.832143 -4.424592\n0.000989 0.001139 5.878929\nCe Co Ge Ru\n1 1 2 1\ndirect\n0.000000 0.000000 0.000000 Ce\n0.750000 0.250000 0.500001 Co\n0.629295 0.629294 0.000000 Ge\n0.370705 0.370705 0.000000 Ge\n0.250000 0.750000 0.500000 Ru\n",
"nsites": 5,
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"elements": [
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"Ru"
],
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"density": 8.477292480467186,
"density_atomic": 0.05730976747578679,
"volume": 87.24516291420106,
"volume_molar": 10.508053033969011,
"formula_full": "Ce1 Co1 Ge2 Ru1",
"formula_reduced": "CeCoGe2Ru",
"formula_anonymous": "ABCD2",
"energy_above_hull": 2.34107376,
"spacegroup": 119
}
]
}