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{
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{
"id": "jvasp-102622",
"created_at": "2022-09-04T14:36:50.301397Z",
"updated_at": "2022-09-04T14:36:50.301418Z",
"structure_string": "Nd4 Ge4 Ru2\n1.0\n5.328305 -0.004342 2.763368\n3.558079 3.966223 2.763368\n-0.007386 -0.003293 10.624468\nNd Ge Ru\n4 4 2\ndirect\n0.003835 0.003835 0.325988 Nd\n-0.003836 -0.003835 0.674012 Nd\n0.815132 0.815132 0.108552 Nd\n0.184867 0.184868 0.891449 Nd\n0.654473 0.654474 0.431558 Ge\n0.345526 0.345527 0.568443 Ge\n0.505848 0.505849 0.127784 Ge\n0.494150 0.494152 0.872217 Ge\n0.723957 0.723958 0.624038 Ru\n0.276042 0.276042 0.375963 Ru\n",
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"density_atomic": 0.04448580985895173,
"volume": 224.79078231252507,
"volume_molar": 13.537217326365443,
"formula_full": "Nd4 Ge4 Ru2",
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{
"id": "jvasp-56825",
"created_at": "2022-09-04T14:36:50.376393Z",
"updated_at": "2022-09-04T14:36:50.376415Z",
"structure_string": "Rb2 Hg2 Pd1 Br8\n1.0\n6.684631 0.022477 1.935016\n2.861186 6.041390 1.935016\n-0.066775 -0.042418 10.236648\nRb Hg Pd Br\n2 2 1 8\ndirect\n0.399050 0.399050 0.828077 Rb\n0.600950 0.600950 0.171924 Rb\n0.133010 0.133010 0.602040 Hg\n0.866990 0.866990 0.397961 Hg\n0.000000 0.000000 0.000000 Pd\n0.353263 0.353263 0.497171 Br\n0.894303 0.379084 0.866517 Br\n0.088242 0.088242 0.303692 Br\n0.911759 0.911759 0.696309 Br\n0.646737 0.646737 0.502830 Br\n0.105696 0.620916 0.133484 Br\n0.620916 0.105696 0.133484 Br\n0.379084 0.894304 0.866517 Br\n",
"nsites": 13,
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"elements": [
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"Br"
],
"chemical_system": "Br-Hg-Pd-Rb",
"density": 5.287629048457458,
"density_atomic": 0.03141350595941488,
"volume": 413.83473773336635,
"volume_molar": 19.170546476984736,
"formula_full": "Rb2 Hg2 Pd1 Br8",
"formula_reduced": "Rb2Hg2PdBr8",
"formula_anonymous": "AB2C2D8",
"energy_above_hull": 0.0,
"spacegroup": 12
},
{
"id": "jvasp-42199",
"created_at": "2022-09-04T14:36:50.420184Z",
"updated_at": "2022-09-04T14:36:50.420202Z",
"structure_string": "Fe6 O10 F2\n1.0\n-4.421541 4.421541 2.889052\n-0.065159 4.353211 -2.887445\n-4.353211 0.065159 -2.887445\nFe O F\n6 10 2\ndirect\n0.817110 0.659498 0.659498 Fe\n0.666666 0.333333 0.333333 Fe\n0.342175 0.654375 0.654375 Fe\n0.166667 0.333333 0.333333 Fe\n0.516223 0.007170 0.007170 Fe\n0.991156 0.012292 0.012292 Fe\n-0.003432 0.695074 0.302461 O\n-0.003432 0.302461 0.695074 O\n0.666666 0.639743 0.026924 O\n0.336764 0.971594 0.364206 O\n0.705204 0.106142 0.106142 O\n0.961738 0.232243 0.232243 O\n0.628127 0.560525 0.560525 O\n0.336764 0.364206 0.971594 O\n0.666666 0.026924 0.639743 O\n0.371594 0.434424 0.434424 O\n0.300027 0.901070 0.901070 F\n0.033304 0.765599 0.765599 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
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"O",
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],
"chemical_system": "F-Fe-O",
"density": 5.389897241080857,
"density_atomic": 0.10960418601523153,
"volume": 164.22730421535695,
"volume_molar": 5.494444125667894,
"formula_full": "Fe6 O10 F2",
"formula_reduced": "Fe3O5F",
"formula_anonymous": "AB3C5",
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"spacegroup": 12
},
{
"id": "jvasp-13061",
"created_at": "2022-09-04T14:36:50.586321Z",
"updated_at": "2022-09-04T14:36:50.586340Z",
"structure_string": "Bi6 Se8 Br2\n1.0\n4.116838 -0.000000 -0.000000\n-2.058418 9.426982 -4.425897\n-0.000000 0.014800 12.142934\nBi Se Br\n6 8 2\ndirect\n0.089751 0.179502 0.965991 Bi\n0.910249 0.820498 0.034009 Bi\n0.673508 0.347015 0.738315 Bi\n0.326492 0.652984 0.261684 Bi\n0.148512 0.297026 0.410324 Bi\n0.851488 0.702974 0.589675 Bi\n0.417876 0.835753 0.511174 Se\n0.582124 0.164247 0.488825 Se\n0.689721 0.379442 0.023511 Se\n0.310279 0.620558 0.976489 Se\n0.074745 0.149491 0.726625 Se\n0.925255 0.850509 0.273374 Se\n0.254307 0.508614 0.643819 Se\n0.745693 0.491386 0.356180 Se\n0.455149 0.910298 0.834834 Br\n0.544851 0.089702 0.165166 Br\n",
"nsites": 16,
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"elements": [
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"Se",
"Br"
],
"chemical_system": "Bi-Br-Se",
"density": 7.202985345129584,
"density_atomic": 0.0339321555885059,
"volume": 471.5291357858739,
"volume_molar": 17.747592675898034,
"formula_full": "Bi6 Se8 Br2",
"formula_reduced": "Bi3Se4Br",
"formula_anonymous": "AB3C4",
"energy_above_hull": 1.1346175589583332,
"spacegroup": 12
},
{
"id": "jvasp-102631",
"created_at": "2022-09-04T14:36:51.131485Z",
"updated_at": "2022-09-04T14:36:51.131508Z",
"structure_string": "Rh2 I6\n1.0\n6.770421 0.008168 1.049643\n-3.636095 5.711171 1.049643\n0.002604 0.004751 6.844841\nRh I\n2 6\ndirect\n0.833409 0.166592 -0.000000 Rh\n0.166592 0.833408 -0.000000 Rh\n0.429099 0.077508 0.232617 I\n0.570901 0.922492 0.767383 I\n0.922492 0.570901 0.767383 I\n0.077508 0.429099 0.232617 I\n0.779931 0.779930 0.235567 I\n0.220070 0.220070 0.764432 I\n",
"nsites": 8,
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"elements": [
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"I"
],
"chemical_system": "I-Rh",
"density": 6.06534318567314,
"density_atomic": 0.030210853776956897,
"volume": 264.8054920613313,
"volume_molar": 19.933699340179995,
"formula_full": "Rh2 I6",
"formula_reduced": "RhI3",
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{
"id": "jvasp-8744",
"created_at": "2022-09-04T14:36:50.577618Z",
"updated_at": "2022-09-04T14:36:50.577639Z",
"structure_string": "U1 Sb2 O6\n1.0\n3.825931 -0.000000 -1.135414\n-0.368332 5.022352 -1.241146\n0.003262 -0.049909 7.024694\nU Sb O\n1 2 6\ndirect\n0.500000 0.500000 -0.000000 U\n0.809812 0.767490 0.619623 Sb\n0.190188 0.232510 0.380376 Sb\n0.410440 0.159613 0.820880 O\n0.589560 0.840386 0.179119 O\n0.693440 0.405264 0.386880 O\n0.064239 0.367429 0.128477 O\n0.935761 0.632570 0.871522 O\n0.306559 0.594736 0.613119 O\n",
"nsites": 9,
"nelements": 3,
"elements": [
"U",
"Sb",
"O"
],
"chemical_system": "O-Sb-U",
"density": 7.117606554750125,
"density_atomic": 0.06679459609088483,
"volume": 134.74143907920407,
"volume_molar": 9.015910137110353,
"formula_full": "U1 Sb2 O6",
"formula_reduced": "U(SbO3)2",
"formula_anonymous": "AB2C6",
"energy_above_hull": 2.8574210222222223,
"spacegroup": 12
},
{
"id": "jvasp-103552",
"created_at": "2022-09-04T14:36:50.726860Z",
"updated_at": "2022-09-04T14:36:50.726886Z",
"structure_string": "Li1 Ag1 F4\n1.0\n4.609476 -0.027403 0.502753\n0.206989 4.604908 0.502753\n-0.012927 -0.012286 3.525593\nLi Ag F\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.499999 Ag\n0.710202 0.710202 0.056506 F\n0.195073 0.804927 0.499999 F\n0.804927 0.195073 0.499999 F\n0.289798 0.289798 0.943491 F\n",
"nsites": 6,
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"elements": [
"Li",
"Ag",
"F"
],
"chemical_system": "Ag-F-Li",
"density": 4.2294201432709455,
"density_atomic": 0.08009367284786363,
"volume": 74.91228441223919,
"volume_molar": 7.518872023060971,
"formula_full": "Li1 Ag1 F4",
"formula_reduced": "LiAgF4",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.0012866666666666,
"spacegroup": 12
},
{
"id": "jvasp-12958",
"created_at": "2022-09-04T14:36:50.743663Z",
"updated_at": "2022-09-04T14:36:50.743674Z",
"structure_string": "Rb1 Cr5 Se8\n1.0\n3.620045 0.000000 -0.699974\n-0.433432 8.758608 -2.241573\n-0.017919 0.015551 9.618175\nRb Cr Se\n1 5 8\ndirect\n0.500001 0.500000 0.000000 Rb\n0.000000 0.000000 0.000000 Cr\n0.296016 0.664538 0.592030 Cr\n0.658289 0.977396 0.316575 Cr\n0.341713 0.022603 0.683426 Cr\n0.703986 0.335462 0.407971 Cr\n0.238233 0.157248 0.476466 Se\n0.425181 0.844462 0.850361 Se\n0.574821 0.155538 0.149640 Se\n0.913249 0.173889 0.826498 Se\n0.086752 0.826111 0.173504 Se\n0.829955 0.508194 0.659908 Se\n0.170047 0.491806 0.340094 Se\n0.761769 0.842752 0.523536 Se\n",
"nsites": 14,
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"elements": [
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"Cr",
"Se"
],
"chemical_system": "Cr-Rb-Se",
"density": 5.3202124956815,
"density_atomic": 0.04590461247151235,
"volume": 304.9802459107605,
"volume_molar": 13.118814070671531,
"formula_full": "Rb1 Cr5 Se8",
"formula_reduced": "RbCr5Se8",
"formula_anonymous": "AB5C8",
"energy_above_hull": 2.9677824238095245,
"spacegroup": 12
},
{
"id": "jvasp-103744",
"created_at": "2022-09-04T14:36:50.988994Z",
"updated_at": "2022-09-04T14:36:50.989017Z",
"structure_string": "Co1 H4 Cl2 O2\n1.0\n3.531260 0.081773 -0.356808\n-0.661240 5.403090 -0.789693\n0.100765 -0.062569 5.499106\nCo H Cl O\n1 4 2 2\ndirect\n0.000000 0.000000 0.000000 Co\n0.837126 0.220078 0.602598 H\n0.162876 0.397404 0.779923 H\n0.837124 0.602596 0.220079 H\n0.162876 0.779921 0.397404 H\n0.559316 0.240844 0.240844 Cl\n0.440684 0.759154 0.759155 Cl\n1.000000 0.760369 0.239630 O\n1.000001 0.239628 0.760372 O\n",
"nsites": 9,
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"elements": [
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"H",
"Cl",
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],
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"density": 2.617757510174725,
"density_atomic": 0.08553731683356308,
"volume": 105.21723539109875,
"volume_molar": 7.040366687813893,
"formula_full": "Co1 H4 Cl2 O2",
"formula_reduced": "CoH4(ClO)2",
"formula_anonymous": "AB2C2D4",
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{
"id": "jvasp-4131",
"created_at": "2022-09-04T14:36:51.050076Z",
"updated_at": "2022-09-04T14:36:51.050102Z",
"structure_string": "Tb4 Se3 N2\n1.0\n3.822286 0.000000 0.956313\n1.902523 6.668692 0.512608\n-0.012568 0.008813 8.167030\nTb Se N\n4 3 2\ndirect\n0.440951 0.267609 0.850490 Tb\n0.559049 0.732390 0.149510 Tb\n0.755380 0.128910 0.360332 Tb\n0.244620 0.871090 0.639668 Tb\n0.835744 0.558629 0.769881 Se\n0.000000 0.000000 0.000000 Se\n0.164256 0.441370 0.230119 Se\n0.351703 0.935074 0.361519 N\n0.648297 0.064925 0.638482 N\n",
"nsites": 9,
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"elements": [
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"density_atomic": 0.04321653196469581,
"volume": 208.25363792153024,
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"formula_full": "Tb4 Se3 N2",
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"formula_anonymous": "A2B3C4",
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"spacegroup": 12
},
{
"id": "jvasp-8132",
"created_at": "2022-09-04T14:36:51.353320Z",
"updated_at": "2022-09-04T14:36:51.353342Z",
"structure_string": "Nb2 As4\n1.0\n3.334778 0.000000 0.827044\n1.525445 4.707822 0.985864\n0.001784 -0.000214 7.129512\nNb As\n2 4\ndirect\n0.157424 0.881330 0.803821 Nb\n0.842576 0.118671 0.196177 Nb\n0.859145 0.752591 0.529120 As\n0.140856 0.247409 0.470879 As\n0.593980 0.704426 0.107616 As\n0.406021 0.295575 0.892382 As\n",
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"spacegroup": 12
},
{
"id": "jvasp-102776",
"created_at": "2022-09-04T14:36:51.514232Z",
"updated_at": "2022-09-04T14:36:51.514250Z",
"structure_string": "Cr6 C3 N1\n1.0\n4.815312 0.004652 0.103602\n4.001284 2.678988 0.103602\n0.070834 0.021561 6.906578\nCr C N\n6 3 1\ndirect\n0.598187 0.598188 0.241202 Cr\n0.401811 0.401811 0.758797 Cr\n0.858987 0.858988 0.437723 Cr\n0.141011 0.141011 0.562277 Cr\n0.851784 0.851785 0.080315 Cr\n0.148214 0.148215 0.919685 Cr\n0.499999 0.500000 0.500000 C\n0.247155 0.247155 0.261925 C\n0.752843 0.752845 0.738074 C\n0.499999 0.500000 -0.000000 N\n",
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"elements": [
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"density": 6.758492266005466,
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"volume": 88.94597948043867,
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"formula_full": "Cr6 C3 N1",
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"formula_anonymous": "AB3C6",
"energy_above_hull": 6.202997765,
"spacegroup": 12
}
]
}