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"results": [
{
"id": "jvasp-34071",
"created_at": "2022-09-04T14:38:36.311685Z",
"updated_at": "2022-09-04T14:38:36.311695Z",
"structure_string": "Te8 Mo6 S4\n1.0\n-1.543696 3.080000 0.000000\n0.000001 -0.000000 -13.956969\n-7.176090 -5.523719 0.000001\nTe Mo S\n8 6 4\ndirect\n0.900309 0.617249 0.800595 Te\n0.099691 0.117249 0.199406 Te\n0.099692 0.382751 0.199406 Te\n0.775071 0.119163 0.550154 Te\n0.224930 0.619163 0.449848 Te\n0.224930 0.880837 0.449848 Te\n0.775071 0.380837 0.550154 Te\n0.900309 0.882752 0.800595 Te\n0.785143 0.750000 0.570255 Mo\n0.888807 0.250000 0.777608 Mo\n0.458695 0.750000 0.917369 Mo\n0.541304 0.250000 0.082631 Mo\n0.111193 0.750000 0.222393 Mo\n0.214858 0.250000 0.429747 Mo\n0.436648 0.140436 0.873288 S\n0.563352 0.859564 0.126712 S\n0.563351 0.640436 0.126712 S\n0.436648 0.359564 0.873288 S\n",
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{
"id": "jvasp-30920",
"created_at": "2022-09-04T14:38:36.541299Z",
"updated_at": "2022-09-04T14:38:36.541326Z",
"structure_string": "Ti4 Pd6\n1.0\n4.626837 0.000000 -0.000000\n-0.000000 4.486736 -1.452788\n-0.000000 -0.035343 7.545574\nTi Pd\n4 6\ndirect\n0.750000 0.336380 0.215735 Ti\n0.250000 0.663622 0.784265 Ti\n0.750000 0.120645 0.784265 Ti\n0.250000 0.879356 0.215735 Ti\n0.250000 0.087616 0.610951 Pd\n0.750000 0.912385 0.389048 Pd\n0.750000 0.523337 0.610951 Pd\n0.250000 0.476665 0.389048 Pd\n0.750000 0.706044 -0.000000 Pd\n0.250000 0.293957 -0.000000 Pd\n",
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"formula_full": "Ti4 Pd6",
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"spacegroup": 63
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{
"id": "jvasp-119634",
"created_at": "2022-09-04T14:38:36.436622Z",
"updated_at": "2022-09-04T14:38:36.436642Z",
"structure_string": "Rb2 Yb2 Zn2 Te6\n1.0\n8.579346 0.000097 0.000000\n-7.569983 4.037391 0.000000\n-0.000000 -0.000000 11.808325\nYb Rb Zn Te\n2 2 2 6\ndirect\n0.000000 0.000000 0.000000 Yb\n0.000000 0.000000 0.500000 Yb\n0.262405 0.737595 0.250000 Rb\n0.737596 0.262405 0.750000 Rb\n0.547346 0.452655 0.250000 Zn\n0.452655 0.547345 0.750000 Zn\n0.635425 0.364577 0.061097 Te\n0.364577 0.635424 0.938902 Te\n0.364577 0.635424 0.561097 Te\n0.635425 0.364577 0.438902 Te\n0.942387 0.057615 0.250000 Te\n0.057614 0.942386 0.750000 Te\n",
"nsites": 12,
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"elements": [
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"Te"
],
"chemical_system": "Rb-Te-Yb-Zn",
"density": 5.738151505640678,
"density_atomic": 0.02933788138143814,
"volume": 409.0274905669334,
"volume_molar": 20.52684269086371,
"formula_full": "Rb2 Yb2 Zn2 Te6",
"formula_reduced": "RbYbZnTe3",
"formula_anonymous": "ABCD3",
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"spacegroup": 63
},
{
"id": "jvasp-119672",
"created_at": "2022-09-04T14:38:36.707029Z",
"updated_at": "2022-09-04T14:38:36.707056Z",
"structure_string": "Ti4 Cr4 Ag4 S16\n1.0\n7.171213 -0.000000 0.000000\n0.000000 7.277131 0.000000\n-0.000000 -0.000000 10.649043\nTi Cr Ag S\n4 4 4 16\ndirect\n0.750000 -0.000041 0.250014 Ti\n0.250000 0.000041 0.749986 Ti\n0.250000 0.500041 0.750014 Ti\n0.750000 0.499958 0.249986 Ti\n0.250000 0.250016 0.110118 Cr\n0.750000 0.749984 0.889881 Cr\n0.750000 0.249984 0.610118 Cr\n0.250000 0.750016 0.389882 Cr\n0.250000 0.750067 0.112261 Ag\n0.750000 0.249933 0.887739 Ag\n0.750000 0.749933 0.612261 Ag\n0.250000 0.250067 0.387739 Ag\n0.250000 0.973611 0.523769 S\n0.750000 0.026389 0.476231 S\n0.250000 0.026451 0.976205 S\n0.750000 0.973549 0.023794 S\n0.750000 0.473549 0.476206 S\n0.250000 0.526451 0.523794 S\n0.483749 0.250011 0.728470 S\n0.983749 0.749989 0.271530 S\n0.516251 0.249989 0.228470 S\n0.483749 0.750011 0.771530 S\n0.016251 0.750011 0.771530 S\n0.983749 0.249989 0.228470 S\n0.250000 0.473611 0.976231 S\n0.016251 0.250011 0.728470 S\n0.516251 0.749989 0.271530 S\n0.750000 0.526389 0.023769 S\n",
"nsites": 28,
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"elements": [
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"S"
],
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"density": 4.0158152543935675,
"density_atomic": 0.05038423112601271,
"volume": 555.7294291138636,
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"formula_full": "Ti4 Cr4 Ag4 S16",
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"formula_anonymous": "ABCD4",
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{
"id": "jvasp-34004",
"created_at": "2022-09-04T14:38:36.790931Z",
"updated_at": "2022-09-04T14:38:36.790944Z",
"structure_string": "Te8 Mo6 S4\n1.0\n-0.347504 -5.943759 -0.000003\n0.000034 0.000003 13.951332\n-4.982029 3.273330 -0.000013\nTe Mo S\n8 6 4\ndirect\n0.651382 0.380654 0.668236 Te\n0.016860 0.880653 0.668245 Te\n0.983148 0.380654 0.331761 Te\n0.983149 0.119346 0.331761 Te\n0.016860 0.619347 0.668245 Te\n0.348615 0.880654 0.331755 Te\n0.348615 0.619347 0.331755 Te\n0.651382 0.119346 0.668236 Te\n0.317750 0.250000 0.311931 Mo\n0.682251 0.750001 0.688066 Mo\n0.628579 0.250000 -0.000000 Mo\n0.994185 0.750001 0.311933 Mo\n0.005820 0.250000 0.688072 Mo\n0.371417 0.750000 0.000002 Mo\n0.682848 0.861272 -0.000001 S\n0.317149 0.138723 0.000004 S\n0.317149 0.361277 0.000003 S\n0.682849 0.638729 -0.000001 S\n",
"nsites": 18,
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"elements": [
"Te",
"Mo",
"S"
],
"chemical_system": "Mo-S-Te",
"density": 6.67589169184959,
"density_atomic": 0.04195842005294082,
"volume": 428.9961342035423,
"volume_molar": 14.352639475942123,
"formula_full": "Te8 Mo6 S4",
"formula_reduced": "Te4Mo3S2",
"formula_anonymous": "A2B3C4",
"energy_above_hull": 3.287598751851852,
"spacegroup": 63
},
{
"id": "jvasp-17792",
"created_at": "2022-09-04T14:37:27.155098Z",
"updated_at": "2022-09-04T14:37:27.155114Z",
"structure_string": "Sm2 In4 Rh2\n1.0\n4.359102 0.000000 -0.000000\n-2.179552 5.120385 -0.000000\n-0.000000 -0.000000 8.031444\nSm In Rh\n2 4 2\ndirect\n0.931566 0.863132 0.250000 Sm\n0.068434 0.136869 0.750000 Sm\n0.356418 0.712835 0.549668 In\n0.643583 0.287166 0.450332 In\n0.356418 0.712835 0.950331 In\n0.643583 0.287166 0.049668 In\n0.782739 0.565478 0.750000 Rh\n0.217262 0.434523 0.250000 Rh\n",
"nsites": 8,
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"elements": [
"Sm",
"In",
"Rh"
],
"chemical_system": "In-Rh-Sm",
"density": 8.946318674697636,
"density_atomic": 0.04462689833141061,
"volume": 179.2640828540218,
"volume_molar": 13.494419251990273,
"formula_full": "Sm2 In4 Rh2",
"formula_reduced": "SmIn2Rh",
"formula_anonymous": "ABC2",
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"spacegroup": 63
},
{
"id": "jvasp-17937",
"created_at": "2022-09-04T14:37:27.318786Z",
"updated_at": "2022-09-04T14:37:27.318814Z",
"structure_string": "Ba2 In4 Pt2\n1.0\n4.538629 0.000000 0.000000\n-2.269314 5.918769 0.000000\n0.000000 0.000000 8.149405\nBa In Pt\n2 4 2\ndirect\n0.946533 0.893063 0.250000 Ba\n0.053469 0.106937 0.750000 Ba\n0.339300 0.678598 0.555622 In\n0.660702 0.321402 0.444379 In\n0.339300 0.678598 0.944379 In\n0.660702 0.321402 0.055622 In\n0.774876 0.549751 0.750000 Pt\n0.225125 0.450249 0.250000 Pt\n",
"nsites": 8,
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"elements": [
"Ba",
"In",
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],
"chemical_system": "Ba-In-Pt",
"density": 8.526479485619213,
"density_atomic": 0.0365433208734472,
"volume": 218.91825397326966,
"volume_molar": 16.47945675450574,
"formula_full": "Ba2 In4 Pt2",
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"formula_anonymous": "ABC2",
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"spacegroup": 63
},
{
"id": "jvasp-14202",
"created_at": "2022-09-04T14:37:27.354174Z",
"updated_at": "2022-09-04T14:37:27.354196Z",
"structure_string": "U2 Fe2 S6\n1.0\n3.732353 -0.000000 -0.000000\n-1.866177 5.398764 0.000000\n0.000000 -0.000000 8.481530\nU Fe S\n2 2 6\ndirect\n0.237053 0.474107 0.750000 U\n0.762945 0.525892 0.250000 U\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.636609 0.273219 0.550820 S\n0.363389 0.726781 0.449180 S\n0.363389 0.726781 0.050820 S\n0.636609 0.273219 0.949180 S\n0.921387 0.842775 0.750000 S\n0.078611 0.157224 0.250000 S\n",
"nsites": 10,
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"elements": [
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],
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"density": 7.579999415522743,
"density_atomic": 0.0585125118748513,
"volume": 170.90361838145603,
"volume_molar": 10.292056462864517,
"formula_full": "U2 Fe2 S6",
"formula_reduced": "UFeS3",
"formula_anonymous": "ABC3",
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},
{
"id": "jvasp-10029",
"created_at": "2022-09-04T14:37:27.406448Z",
"updated_at": "2022-09-04T14:37:27.406473Z",
"structure_string": "Cr2 F10\n1.0\n2.965664 -0.000000 -0.000000\n-1.482832 5.002865 0.000000\n-0.000000 -0.000000 10.235052\nCr F\n2 10\ndirect\n0.499999 0.000000 0.500000 Cr\n0.499999 0.000000 0.000000 Cr\n0.237932 0.475864 0.250000 F\n0.762067 0.524135 0.750000 F\n0.042805 0.085611 0.611316 F\n0.957194 0.914389 0.388683 F\n0.338924 0.677849 0.939015 F\n0.661075 0.322150 0.060985 F\n0.661075 0.322150 0.439015 F\n0.338924 0.677849 0.560984 F\n0.042805 0.085611 0.888683 F\n0.957194 0.914389 0.111317 F\n",
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"volume": 151.85558969549422,
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"formula_full": "Cr2 F10",
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"spacegroup": 63
},
{
"id": "jvasp-21681",
"created_at": "2022-09-04T14:37:27.420360Z",
"updated_at": "2022-09-04T14:37:27.420382Z",
"structure_string": "Sc6 Si6 Ni4\n1.0\n3.984150 0.000000 0.000000\n-1.992074 4.844958 0.000000\n0.000000 0.000000 13.147496\nSc Si Ni\n6 6 4\ndirect\n0.082852 0.165704 0.888309 Sc\n0.917149 0.834297 0.111691 Sc\n0.917149 0.834297 0.388309 Sc\n0.361139 0.722277 0.750000 Sc\n0.082852 0.165704 0.611692 Sc\n0.638862 0.277724 0.250000 Sc\n0.342086 0.684171 0.250000 Si\n0.657915 0.315830 0.750000 Si\n0.383073 0.766144 0.539093 Si\n0.616928 0.233856 0.460907 Si\n0.616928 0.233856 0.039093 Si\n0.383073 0.766144 0.960907 Si\n0.207782 0.415563 0.402731 Ni\n0.792219 0.584437 0.597270 Ni\n0.207782 0.415563 0.097270 Ni\n0.792219 0.584437 0.902731 Ni\n",
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"formula_full": "Sc6 Si6 Ni4",
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{
"id": "jvasp-10353",
"created_at": "2022-09-04T14:37:27.562289Z",
"updated_at": "2022-09-04T14:37:27.562317Z",
"structure_string": "V4 Zn2 O10\n1.0\n3.614645 -0.000000 0.000000\n-1.807322 5.085631 -0.000000\n-0.000000 0.000000 11.345214\nV Zn O\n4 2 10\ndirect\n0.202636 0.405272 0.597878 V\n0.797364 0.594729 0.402122 V\n0.797364 0.594729 0.097878 V\n0.202636 0.405272 0.902122 V\n0.900279 0.800557 0.750000 Zn\n0.099721 0.199444 0.250000 Zn\n0.696634 0.393269 0.250000 O\n0.303366 0.606732 0.750000 O\n0.233974 0.467946 0.073472 O\n0.766027 0.532055 0.926527 O\n0.766027 0.532055 0.573472 O\n0.233974 0.467946 0.426526 O\n0.043327 0.086654 0.627834 O\n0.956672 0.913345 0.372166 O\n0.043327 0.086654 0.872166 O\n0.956672 0.913345 0.127835 O\n",
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"elements": [
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],
"chemical_system": "O-V-Zn",
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"density_atomic": 0.07671791543400988,
"volume": 208.55624021435582,
"volume_molar": 7.849718968420146,
"formula_full": "V4 Zn2 O10",
"formula_reduced": "V2ZnO5",
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"spacegroup": 63
},
{
"id": "jvasp-10335",
"created_at": "2022-09-04T14:37:27.649597Z",
"updated_at": "2022-09-04T14:37:27.649605Z",
"structure_string": "Mg2 Mo4 O10\n1.0\n3.807287 -0.000060 0.000000\n-1.903738 5.198301 0.000000\n0.000000 0.000000 11.078189\nMg Mo O\n2 4 10\ndirect\n0.867642 0.734552 0.750000 Mg\n0.132359 0.265449 0.250000 Mg\n0.177860 0.355248 0.595539 Mo\n0.822141 0.644753 0.404460 Mo\n0.822141 0.644753 0.095540 Mo\n0.177860 0.355248 0.904461 Mo\n0.706322 0.413481 0.250000 O\n0.293679 0.586520 0.750000 O\n0.247093 0.494747 0.079117 O\n0.752909 0.505253 0.920883 O\n0.752909 0.505253 0.579117 O\n0.247093 0.494747 0.420882 O\n0.014754 0.028614 0.626505 O\n0.985246 0.971385 0.373495 O\n0.014754 0.028614 0.873496 O\n0.985246 0.971385 0.126506 O\n",
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"density_atomic": 0.07297543290076895,
"volume": 219.2518682521088,
"volume_molar": 8.252285078169841,
"formula_full": "Mg2 Mo4 O10",
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"formula_anonymous": "AB2C5",
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"spacegroup": 63
}
]
}