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{
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"results": [
{
"id": "jvasp-110900",
"created_at": "2022-09-04T14:38:48.644478Z",
"updated_at": "2022-09-04T14:38:48.644505Z",
"structure_string": "Th2 Mn4 Si2 C2\n1.0\n5.729012 0.066673 0.000000\n-4.389283 3.682420 0.000000\n0.000000 0.000000 6.758043\nTh Mn Si C\n2 4 2 2\ndirect\n0.556119 0.443881 0.250000 Th\n0.443881 0.556119 0.750000 Th\n0.834229 0.165770 0.071661 Mn\n0.165771 0.834230 0.928338 Mn\n0.165771 0.834230 0.571661 Mn\n0.834229 0.165770 0.428338 Mn\n0.272542 0.727458 0.250000 Si\n0.727458 0.272541 0.750000 Si\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
"nsites": 10,
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],
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"volume": 144.54964042197074,
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"formula_full": "Th2 Mn4 Si2 C2",
"formula_reduced": "ThMn2SiC",
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{
"id": "jvasp-111332",
"created_at": "2022-09-04T14:38:48.944292Z",
"updated_at": "2022-09-04T14:38:48.944320Z",
"structure_string": "U1 Cu1 Si2 Ni1\n1.0\n3.704578 -0.005686 -4.217141\n-0.530341 3.666425 -4.217141\n0.004930 0.005686 5.613212\nU Cu Si Ni\n1 1 2 1\ndirect\n0.000000 0.000000 0.000000 U\n0.250000 0.749999 0.500000 Cu\n0.620556 0.620554 -0.000001 Si\n0.379444 0.379443 -0.000000 Si\n0.750000 0.249999 0.500000 Ni\n",
"nsites": 5,
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"elements": [
"U",
"Cu",
"Si",
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"formula_full": "U1 Cu1 Si2 Ni1",
"formula_reduced": "UCuSi2Ni",
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"spacegroup": 119
},
{
"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": [
"U",
"Si",
"Ru",
"Rh"
],
"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-111010",
"created_at": "2022-09-04T14:38:48.488080Z",
"updated_at": "2022-09-04T14:38:48.488109Z",
"structure_string": "Sb1 Pb1 Br1 O2\n1.0\n3.771619 0.012342 -5.990649\n-0.303684 3.759394 -5.990649\n-0.011347 -0.012342 7.079044\nSb Pb Br O\n1 1 1 2\ndirect\n0.328855 0.328854 -0.000000 Sb\n0.639504 0.639502 -0.000000 Pb\n0.998571 0.998568 -0.000001 Br\n0.754437 0.254436 0.499999 O\n0.254437 0.754436 0.499999 O\n",
"nsites": 5,
"nelements": 4,
"elements": [
"Sb",
"Pb",
"Br",
"O"
],
"chemical_system": "Br-O-Pb-Sb",
"density": 7.332116051608733,
"density_atomic": 0.05007797771404421,
"volume": 99.84428741414145,
"volume_molar": 12.025527057797124,
"formula_full": "Sb1 Pb1 Br1 O2",
"formula_reduced": "SbPbBrO2",
"formula_anonymous": "ABCD2",
"energy_above_hull": 1.140417605,
"spacegroup": 107
},
{
"id": "jvasp-29435",
"created_at": "2022-09-04T14:38:04.713138Z",
"updated_at": "2022-09-04T14:38:04.713156Z",
"structure_string": "K4 Na4 Zn4 O8\n1.0\n5.601417 0.029949 0.000000\n-1.373935 5.674032 0.000000\n0.000000 0.000000 9.599563\nK Na Zn O\n4 4 4 8\ndirect\n0.500011 0.750056 0.377603 K\n0.000010 0.750056 0.122397 K\n-0.000011 0.249944 0.877603 K\n0.499989 0.249944 0.622397 K\n0.999960 0.749958 0.477352 Na\n0.499960 0.749958 0.022648 Na\n0.500040 0.250042 0.977351 Na\n0.000040 0.250042 0.522648 Na\n0.000127 0.750014 0.760397 Zn\n0.499872 0.249985 0.260398 Zn\n0.500127 0.750014 0.739602 Zn\n0.999873 0.249985 0.239602 Zn\n0.295663 0.431686 0.141250 O\n0.704099 0.068234 0.141281 O\n0.204336 0.568314 0.641250 O\n0.295901 0.931766 0.858719 O\n0.704337 0.568314 0.858750 O\n0.795663 0.431686 0.358750 O\n0.795901 0.931766 0.641280 O\n0.204099 0.068234 0.358719 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"K",
"Na",
"Zn",
"O"
],
"chemical_system": "K-Na-O-Zn",
"density": 3.4678114453713547,
"density_atomic": 0.06546767873881545,
"volume": 305.4942589272239,
"volume_molar": 9.198647143158144,
"formula_full": "K4 Na4 Zn4 O8",
"formula_reduced": "KNaZnO2",
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"spacegroup": 15
},
{
"id": "jvasp-29420",
"created_at": "2022-09-04T14:37:58.929987Z",
"updated_at": "2022-09-04T14:37:58.930011Z",
"structure_string": "Ag2 Bi2 S2 Cl4\n1.0\n4.036907 -0.000000 0.000000\n-2.018453 6.900711 -0.000000\n-0.000000 -0.000000 8.729614\nAg Bi S Cl\n2 2 2 4\ndirect\n0.000000 0.000000 0.500000 Ag\n0.000000 0.000000 0.000000 Ag\n0.287556 0.575110 0.750000 Bi\n0.712446 0.424890 0.250000 Bi\n0.919064 0.838123 0.750000 S\n0.080938 0.161876 0.250000 S\n0.658210 0.316418 0.564365 Cl\n0.341791 0.683582 0.435634 Cl\n0.341791 0.683582 0.064365 Cl\n0.658210 0.316418 0.935634 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ag",
"Bi",
"S",
"Cl"
],
"chemical_system": "Ag-Bi-Cl-S",
"density": 5.733293550893496,
"density_atomic": 0.04112087762673842,
"volume": 243.18547115583945,
"volume_molar": 14.644971380873852,
"formula_full": "Ag2 Bi2 S2 Cl4",
"formula_reduced": "AgBiSCl2",
"formula_anonymous": "ABCD2",
"energy_above_hull": 0.4466859389999998,
"spacegroup": 63
},
{
"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": [
"Ce",
"Co",
"Ge",
"Ru"
],
"chemical_system": "Ce-Co-Ge-Ru",
"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
},
{
"id": "jvasp-29391",
"created_at": "2022-09-04T14:38:01.996676Z",
"updated_at": "2022-09-04T14:38:01.996696Z",
"structure_string": "Cu2 Bi2 S2 Cl4\n1.0\n4.059917 0.000000 0.000000\n-2.029959 6.398718 0.000000\n0.000000 0.000000 8.509328\nCu Bi S Cl\n2 2 2 4\ndirect\n0.000000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.707403 0.414806 0.250000 Bi\n0.292597 0.585194 0.750000 Bi\n0.935219 0.870438 0.750000 S\n0.064781 0.129562 0.250000 S\n0.351317 0.702634 0.064358 Cl\n0.351317 0.702634 0.435642 Cl\n0.648683 0.297367 0.935642 Cl\n0.648683 0.297367 0.564358 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cu",
"Bi",
"S",
"Cl"
],
"chemical_system": "Bi-Cl-Cu-S",
"density": 5.641318725779136,
"density_atomic": 0.04523708479793213,
"volume": 221.05756913091622,
"volume_molar": 13.312397973698085,
"formula_full": "Cu2 Bi2 S2 Cl4",
"formula_reduced": "CuBiSCl2",
"formula_anonymous": "ABCD2",
"energy_above_hull": 0.4151285769999999,
"spacegroup": 63
},
{
"id": "jvasp-32531",
"created_at": "2022-09-04T14:37:59.080764Z",
"updated_at": "2022-09-04T14:37:59.080784Z",
"structure_string": "Tl4 H4 C4 O8\n1.0\n5.757131 0.000000 0.000000\n-0.000000 6.703634 0.000000\n0.000000 0.000000 8.021751\nTl H C O\n4 4 4 8\ndirect\n0.753492 0.250000 0.500000 Tl\n0.246508 0.750000 0.500000 Tl\n0.746508 0.250000 0.000000 Tl\n0.253492 0.750000 0.000000 Tl\n0.750000 0.838129 0.250000 H\n0.250000 0.161871 0.750000 H\n0.750000 0.661870 0.750000 H\n0.250000 0.338129 0.250000 H\n0.750000 0.671989 0.250000 C\n0.250000 0.328010 0.750000 C\n0.750000 0.828010 0.750000 C\n0.250000 0.171990 0.250000 C\n0.912596 0.583708 0.327338 O\n0.412596 0.416291 0.827338 O\n0.412596 0.083709 0.172662 O\n0.587404 0.916291 0.827338 O\n0.087404 0.083709 0.327338 O\n0.087404 0.416291 0.672661 O\n0.587404 0.583708 0.172662 O\n0.912596 0.916291 0.672661 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"H",
"C",
"O"
],
"chemical_system": "C-H-O-Tl",
"density": 5.35083110229331,
"density_atomic": 0.06460176920912908,
"volume": 309.5890444618618,
"volume_molar": 9.32194401751615,
"formula_full": "Tl4 H4 C4 O8",
"formula_reduced": "TlHCO2",
"formula_anonymous": "ABCD2",
"energy_above_hull": 2.53713192,
"spacegroup": 52
},
{
"id": "jvasp-29388",
"created_at": "2022-09-04T14:38:01.870376Z",
"updated_at": "2022-09-04T14:38:01.870395Z",
"structure_string": "Mn2 Sb2 S4 Br2\n1.0\n3.639706 -0.000000 -0.000000\n-1.819853 6.261624 -0.161851\n-0.000000 -0.095943 8.856506\nMn Sb S Br\n2 2 4 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.707434 0.414867 0.789683 Sb\n0.292567 0.585132 0.210318 Sb\n0.620922 0.241844 0.045274 S\n0.057620 0.115240 0.750324 S\n0.379080 0.758156 0.954727 S\n0.942382 0.884760 0.249676 S\n0.371924 0.743846 0.550691 Br\n0.628078 0.256154 0.449309 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Sb",
"S",
"Br"
],
"chemical_system": "Br-Mn-S-Sb",
"density": 5.278704617725789,
"density_atomic": 0.04955710342163087,
"volume": 201.78741914998938,
"volume_molar": 12.151922417183556,
"formula_full": "Mn2 Sb2 S4 Br2",
"formula_reduced": "MnSbS2Br",
"formula_anonymous": "ABCD2",
"energy_above_hull": 1.974259489275862,
"spacegroup": 12
},
{
"id": "jvasp-109105",
"created_at": "2022-09-04T14:37:59.526633Z",
"updated_at": "2022-09-04T14:37:59.526655Z",
"structure_string": "Pb4 I2 O2 F2\n1.0\n7.395029 0.029253 0.000000\n-5.011032 5.438462 0.000000\n0.000000 -0.000000 5.975863\nPb I O F\n4 2 2 2\ndirect\n0.406594 0.593406 0.220583 Pb\n0.593406 0.406593 0.779416 Pb\n0.093406 0.906593 0.220583 Pb\n0.906594 0.093406 0.779416 Pb\n0.750000 0.249999 0.244651 I\n0.250000 0.750000 0.755348 I\n0.250000 0.250000 -0.000000 O\n0.750000 0.749999 -0.000000 O\n0.250000 0.250000 0.500000 F\n0.750000 0.749999 0.500000 F\n",
"nsites": 10,
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"elements": [
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"I",
"O",
"F"
],
"chemical_system": "F-I-O-Pb",
"density": 7.9347408279132665,
"density_atomic": 0.041457520123075055,
"volume": 241.2107615292225,
"volume_molar": 14.526051587557708,
"formula_full": "Pb4 I2 O2 F2",
"formula_reduced": "Pb2IOF",
"formula_anonymous": "ABCD2",
"energy_above_hull": 0.2094523394999997,
"spacegroup": 67
},
{
"id": "jvasp-12493",
"created_at": "2022-09-04T14:38:03.233246Z",
"updated_at": "2022-09-04T14:38:03.233261Z",
"structure_string": "Pb4 Cl2 O2 F2\n1.0\n5.261376 -0.000000 -2.399962\n0.000000 5.796715 -0.000000\n-0.015164 0.000000 6.933930\nPb Cl O F\n4 2 2 2\ndirect\n0.895888 0.221195 0.291774 Pb\n0.104114 0.778804 0.708227 Pb\n0.604114 0.221195 0.708227 Pb\n0.395888 0.778804 0.291773 Pb\n0.750001 0.779527 0.000000 Cl\n0.250000 0.220473 0.000000 Cl\n0.750001 0.000000 0.500001 O\n0.250001 0.000000 0.500000 O\n0.250001 0.500000 0.500000 F\n0.750001 0.500000 0.500001 F\n",
"nsites": 10,
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"elements": [
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],
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"density": 7.621841672431311,
"density_atomic": 0.047333945942483656,
"volume": 211.26487134943667,
"volume_molar": 12.722667929095985,
"formula_full": "Pb4 Cl2 O2 F2",
"formula_reduced": "Pb2ClOF",
"formula_anonymous": "ABCD2",
"energy_above_hull": 0.2689298979999999,
"spacegroup": 67
}
]
}