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{
"id": "jvasp-29490",
"created_at": "2022-09-04T14:38:18.807941Z",
"updated_at": "2022-09-04T14:38:18.807963Z",
"structure_string": "Sb8 O12\n1.0\n3.356036 -0.000000 0.000000\n0.000000 7.739900 0.000000\n0.000000 0.000000 13.271029\nSb O\n8 12\ndirect\n0.749948 0.331186 0.615833 Sb\n0.250053 0.668814 0.384167 Sb\n0.250053 0.168814 0.115833 Sb\n0.750054 0.331186 0.884167 Sb\n0.750054 0.831186 0.615833 Sb\n0.749948 0.831186 0.884167 Sb\n0.249948 0.168814 0.384167 Sb\n0.249948 0.668814 0.115833 Sb\n0.750001 0.209094 0.750000 O\n0.749963 0.310141 0.426830 O\n0.750039 0.810141 0.426830 O\n0.750001 0.709094 0.750000 O\n0.250000 0.790906 0.250000 O\n0.749963 0.810141 0.073170 O\n0.250000 0.290906 0.250000 O\n0.750039 0.310141 0.073170 O\n0.250038 0.689859 0.573170 O\n0.250038 0.189859 0.926831 O\n0.249963 0.689859 0.926831 O\n0.249963 0.189859 0.573170 O\n",
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{
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"updated_at": "2022-09-04T14:35:45.383085Z",
"structure_string": "Mn8 Ge4 O16\n1.0\n5.096774 0.000000 0.000000\n0.000000 6.315372 0.000000\n0.000000 0.000000 10.709573\nMn Ge O\n8 4 16\ndirect\n0.012776 0.750000 0.719754 Mn\n0.512776 0.250000 0.780245 Mn\n0.987223 0.250000 0.280245 Mn\n0.487223 0.750000 0.219754 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.936662 0.750000 0.402227 Ge\n0.063337 0.250000 0.597772 Ge\n0.563337 0.750000 0.902227 Ge\n0.436662 0.250000 0.097773 Ge\n0.283469 0.750000 0.406742 O\n0.783468 0.250000 0.093258 O\n0.227015 0.473336 0.665995 O\n0.721302 0.750000 0.054721 O\n0.221302 0.250000 0.445278 O\n0.278697 0.250000 0.945278 O\n0.778697 0.750000 0.554721 O\n0.727015 0.973336 0.834005 O\n0.227015 0.026664 0.665995 O\n0.272985 0.473336 0.165995 O\n0.772984 0.526664 0.334005 O\n0.272985 0.026664 0.165995 O\n0.772984 0.973336 0.334005 O\n0.727015 0.526664 0.834005 O\n0.216531 0.750000 0.906741 O\n0.716531 0.250000 0.593258 O\n",
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"volume": 344.719990718162,
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"formula_full": "Mn8 Ge4 O16",
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{
"id": "jvasp-55658",
"created_at": "2022-09-04T14:38:11.131253Z",
"updated_at": "2022-09-04T14:38:11.131277Z",
"structure_string": "Nb4 Bi4 O16\n1.0\n5.073012 -0.000000 0.000000\n-0.000000 5.783494 0.000000\n0.000000 0.000000 11.746358\nNb Bi O\n4 4 16\ndirect\n0.750000 0.845134 0.250000 Nb\n0.750000 0.654865 0.750000 Nb\n0.250000 0.154865 0.750000 Nb\n0.250000 0.345135 0.250000 Nb\n0.275238 0.749999 0.000000 Bi\n0.224762 0.749999 0.500000 Bi\n0.724762 0.250000 0.000000 Bi\n0.775238 0.250000 0.500000 Bi\n0.496166 0.638391 0.309705 O\n0.496166 0.861608 0.690296 O\n0.996165 0.361608 0.809705 O\n0.996165 0.138392 0.190296 O\n0.503834 0.361608 0.690296 O\n0.503834 0.138392 0.309705 O\n0.416871 0.420032 0.099244 O\n0.583129 0.579967 0.900756 O\n0.083129 0.420032 0.400756 O\n0.083129 0.079968 0.599244 O\n0.003834 0.861608 0.809705 O\n0.583129 0.920031 0.099244 O\n0.916870 0.579967 0.599244 O\n0.916870 0.920031 0.400756 O\n0.416871 0.079968 0.900756 O\n0.003834 0.638391 0.190296 O\n",
"nsites": 24,
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"volume": 344.6350246382364,
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{
"id": "jvasp-40202",
"created_at": "2022-09-04T14:38:29.971120Z",
"updated_at": "2022-09-04T14:38:29.971155Z",
"structure_string": "Ca4 Sn2 S8\n1.0\n0.000000 6.784634 -0.014485\n6.878693 0.000000 0.000000\n0.000000 -2.251303 -7.379244\nCa Sn S\n4 2 8\ndirect\n0.713809 0.250000 0.056433 Ca\n0.286190 0.750000 0.943566 Ca\n0.722656 0.250000 0.552916 Ca\n0.277343 0.750000 0.447083 Ca\n0.241913 0.250000 0.187110 Sn\n0.758086 0.750000 0.812889 Sn\n0.035088 0.250000 0.880853 S\n0.964912 0.750000 0.119145 S\n0.042223 0.250000 0.392026 S\n0.957777 0.750000 0.607973 S\n0.498882 0.507149 0.251571 S\n0.501117 0.007149 0.748428 S\n0.501117 0.492850 0.748428 S\n0.498882 0.992850 0.251571 S\n",
"nsites": 14,
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"elements": [
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],
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"volume": 344.609311250901,
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"formula_full": "Ca4 Sn2 S8",
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{
"id": "jvasp-10265",
"created_at": "2022-09-04T14:38:14.283363Z",
"updated_at": "2022-09-04T14:38:14.283383Z",
"structure_string": "Ge1 Te7 As4\n1.0\n2.070516 -3.586240 0.000000\n2.070516 3.586240 -0.000000\n0.000000 0.000000 23.201205\nGe Te As\n1 7 4\ndirect\n0.000000 -0.000000 0.500000 Ge\n0.000000 -0.000000 0.273957 Te\n0.000000 -0.000000 0.726042 Te\n0.666668 0.333334 0.851166 Te\n0.333334 0.666668 0.148834 Te\n0.333334 0.666668 0.423283 Te\n0.666668 0.333334 0.576717 Te\n0.000000 0.000000 0.000000 Te\n0.666668 0.333334 0.080044 As\n0.333334 0.666668 0.919956 As\n0.333334 0.666668 0.658118 As\n0.666668 0.333334 0.341881 As\n",
"nsites": 12,
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"elements": [
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"density": 6.099044872612227,
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"volume": 344.55493784776866,
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"formula_full": "Ge1 Te7 As4",
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"formula_anonymous": "AB4C7",
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"spacegroup": 164
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{
"id": "jvasp-88869",
"created_at": "2022-09-04T14:36:03.909562Z",
"updated_at": "2022-09-04T14:36:03.909571Z",
"structure_string": "Zn8 B3 H3 O14\n1.0\n6.864912 -0.056522 3.198423\n2.015522 6.562613 3.198423\n-0.077150 -0.056522 7.573042\nZn B H O\n8 3 3 14\ndirect\n0.407402 0.407403 0.407402 Zn\n0.516879 0.770383 0.956573 Zn\n0.770382 0.956574 0.516879 Zn\n0.483121 0.043427 0.229617 Zn\n0.956573 0.516880 0.770382 Zn\n0.229617 0.483121 0.043426 Zn\n0.592597 0.592598 0.592597 Zn\n0.043426 0.229617 0.483121 Zn\n0.797528 0.500000 0.202471 B\n0.202471 0.797529 0.500000 B\n0.500000 0.202472 0.797528 B\n0.862836 0.000000 0.137163 H\n0.137164 0.862836 -0.000000 H\n-0.000000 0.137164 0.862836 H\n0.610299 0.541646 0.181948 O\n0.745003 0.000000 0.254996 O\n0.704299 0.704300 0.704299 O\n-0.000000 0.254997 0.745003 O\n0.458353 0.389701 0.818051 O\n0.389700 0.818051 0.458353 O\n0.032741 0.967259 0.500000 O\n0.541646 0.181949 0.610299 O\n0.254996 0.745003 -0.000000 O\n0.181948 0.610300 0.541646 O\n0.818051 0.458354 0.389700 O\n0.967259 0.500000 0.032741 O\n0.295700 0.295700 0.295700 O\n0.500000 0.032742 0.967258 O\n",
"nsites": 28,
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"elements": [
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],
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"density_atomic": 0.08126503825600118,
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"formula_full": "Zn8 B3 H3 O14",
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{
"id": "jvasp-117224",
"created_at": "2022-09-04T14:38:47.672822Z",
"updated_at": "2022-09-04T14:38:47.672859Z",
"structure_string": "Ca2 In4 S8\n1.0\n6.879528 -0.010975 -3.790207\n-2.291503 6.367718 -3.986838\n0.009785 0.010975 7.854520\nCa In S\n2 4 8\ndirect\n-0.000000 -0.000000 0.500000 Ca\n0.000000 0.500000 0.000000 Ca\n0.387931 0.637931 0.750000 In\n0.612069 0.362069 0.250000 In\n0.000000 0.000000 0.000000 In\n0.500000 0.000000 0.500000 In\n0.251842 0.767500 0.015658 S\n0.251841 0.236183 0.484341 S\n0.253386 0.761940 0.491446 S\n0.770494 0.761941 0.008554 S\n0.748158 0.232500 0.984341 S\n0.748159 0.763817 0.515658 S\n0.746614 0.238061 0.508553 S\n0.229506 0.238060 0.991446 S\n",
"nsites": 14,
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"elements": [
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],
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"density_atomic": 0.040636540150051685,
"volume": 344.5175191663603,
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"formula_full": "Ca2 In4 S8",
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"formula_anonymous": "AB2C4",
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{
"id": "jvasp-119628",
"created_at": "2022-09-04T14:38:49.711478Z",
"updated_at": "2022-09-04T14:38:49.711507Z",
"structure_string": "Ce2 Fe18 Si8\n1.0\n6.728167 0.000000 -3.764654\n-2.106461 6.389918 -3.764654\n0.034490 0.047685 7.956235\nCe Fe Si\n2 18 8\ndirect\n0.750000 0.750000 0.500001 Ce\n0.250000 0.250000 0.500000 Ce\n0.500000 -0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.948202 0.448201 0.644855 Fe\n0.696653 0.196653 0.644855 Fe\n0.196653 0.948202 0.644855 Fe\n0.448202 0.696653 0.644855 Fe\n0.303347 0.803347 0.355146 Fe\n0.803347 0.051798 0.355145 Fe\n0.051798 0.551798 0.355145 Fe\n0.066810 0.802140 0.000001 Fe\n0.551799 0.303347 0.355145 Fe\n0.697860 0.433190 0.000001 Fe\n0.197860 0.066810 0.000000 Fe\n0.802141 0.933190 0.000001 Fe\n0.302140 0.566810 0.000001 Fe\n0.566811 0.697860 0.000001 Fe\n0.933190 0.197860 0.000001 Fe\n0.433190 0.302140 0.000001 Fe\n0.205886 0.705886 0.751752 Si\n0.954134 0.794114 0.248249 Si\n0.294114 0.454133 0.248248 Si\n0.794114 0.294114 0.248248 Si\n0.454134 0.954134 0.248248 Si\n0.045867 0.205885 0.751752 Si\n0.705886 0.545866 0.751753 Si\n0.545867 0.045866 0.751752 Si\n",
"nsites": 28,
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],
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"density": 7.279580775647322,
"density_atomic": 0.08128344809352729,
"volume": 344.47357557694056,
"volume_molar": 7.408815572231552,
"formula_full": "Ce2 Fe18 Si8",
"formula_reduced": "CeFe9Si4",
"formula_anonymous": "AB4C9",
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"spacegroup": 140
},
{
"id": "jvasp-99237",
"created_at": "2022-09-04T14:35:42.745015Z",
"updated_at": "2022-09-04T14:35:42.745032Z",
"structure_string": "Ca2 Al4 Si4 H8 O20\n1.0\n2.930471 4.442067 0.000000\n-2.930471 4.442067 0.000000\n0.000000 0.000000 13.231289\nCa Al Si H O\n2 4 4 8 20\ndirect\n0.335752 0.335752 0.250000 Ca\n0.664249 0.664249 0.750000 Ca\n0.000000 0.500000 0.500000 Al\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.983050 0.983050 0.367198 Si\n0.016951 0.016951 0.632802 Si\n0.983050 0.983050 0.132802 Si\n0.016951 0.016951 0.867198 Si\n0.466739 0.466739 0.934650 H\n0.533262 0.533262 0.065350 H\n0.466739 0.466739 0.565350 H\n0.533262 0.533262 0.434650 H\n0.335849 0.335849 0.812847 H\n0.664152 0.664152 0.187154 H\n0.335849 0.335849 0.687154 H\n0.664152 0.664152 0.312847 H\n0.358047 0.358047 0.947399 O\n0.641954 0.641954 0.052601 O\n0.358047 0.358047 0.552601 O\n0.641954 0.641954 0.447399 O\n0.860155 0.860155 0.935746 O\n0.139845 0.139845 0.064254 O\n0.860155 0.860155 0.564254 O\n0.139845 0.139845 0.435746 O\n0.651583 0.112255 0.115728 O\n0.052212 0.052212 0.250000 O\n0.651583 0.112255 0.384272 O\n0.887746 0.348418 0.615728 O\n0.348418 0.887746 0.884272 O\n0.112255 0.651583 0.115728 O\n0.348418 0.887746 0.615728 O\n0.112255 0.651583 0.384272 O\n0.947788 0.947788 0.750000 O\n0.604165 0.604165 0.250000 O\n0.887746 0.348418 0.884272 O\n0.395836 0.395836 0.750000 O\n",
"nsites": 38,
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"elements": [
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],
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"density": 3.0295832172314587,
"density_atomic": 0.11031356319032173,
"volume": 344.47260065781194,
"volume_molar": 5.459111813485821,
"formula_full": "Ca2 Al4 Si4 H8 O20",
"formula_reduced": "CaAl2Si2(H2O5)2",
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"energy_above_hull": 2.7605883273684206,
"spacegroup": 63
},
{
"id": "jvasp-111982",
"created_at": "2022-09-04T14:38:53.754326Z",
"updated_at": "2022-09-04T14:38:53.754352Z",
"structure_string": "Li4 Mn4 Sb4 O16\n1.0\n6.256732 0.000020 -0.000035\n0.000021 6.122209 -0.000025\n-0.000051 -0.000033 8.991886\nLi Mn Sb O\n4 4 4 16\ndirect\n0.000000 0.250000 0.102130 Li\n0.500000 0.750000 0.602130 Li\n-0.000001 0.750000 0.897870 Li\n0.499999 0.250000 0.397869 Li\n0.500000 0.000001 0.000000 Mn\n0.000001 0.000001 0.499999 Mn\n0.000001 0.500001 0.500001 Mn\n0.500000 0.500001 -0.000002 Mn\n0.250001 0.250000 0.749999 Sb\n0.749999 0.749999 0.249998 Sb\n0.749999 0.250000 0.750001 Sb\n0.250000 0.749999 0.250000 Sb\n0.269463 0.750001 0.027391 O\n0.769463 0.250001 0.527391 O\n0.269465 0.250001 0.972609 O\n0.769465 0.750000 0.472608 O\n0.730536 0.250000 0.972608 O\n0.230536 0.749999 0.472608 O\n0.499998 0.975162 0.251169 O\n0.500002 0.024837 0.748831 O\n0.500002 0.524838 0.251170 O\n0.000003 0.024838 0.751171 O\n0.499997 0.475162 0.748829 O\n-0.000003 0.975161 0.248829 O\n0.230534 0.250001 0.527392 O\n0.000002 0.524837 0.248830 O\n-0.000002 0.475163 0.751170 O\n0.730534 0.750000 0.027392 O\n",
"nsites": 28,
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"elements": [
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],
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"volume": 344.43438168894806,
"volume_molar": 7.407972603980042,
"formula_full": "Li4 Mn4 Sb4 O16",
"formula_reduced": "LiMnSbO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 74
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{
"id": "jvasp-108115",
"created_at": "2022-09-04T14:38:19.967339Z",
"updated_at": "2022-09-04T14:38:19.967363Z",
"structure_string": "K5 Br4 Cl1\n1.0\n7.855589 -0.003100 -1.331646\n-5.606136 5.502865 -1.331646\n0.001268 0.003100 7.967657\nK Br Cl\n5 4 1\ndirect\n0.597035 0.207973 0.805008 K\n0.402965 0.792028 0.194992 K\n0.792027 0.597035 0.389061 K\n0.000000 0.000000 0.000000 K\n0.207973 0.402966 0.610938 K\n0.902556 0.299992 0.202547 Br\n0.299992 0.097444 0.397437 Br\n0.700009 0.902556 0.602563 Br\n0.097445 0.700009 0.797453 Br\n0.500000 0.500000 -0.000000 Cl\n",
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"formula_full": "K5 Br4 Cl1",
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{
"id": "jvasp-12940",
"created_at": "2022-09-04T14:37:14.919271Z",
"updated_at": "2022-09-04T14:37:14.919293Z",
"structure_string": "Ba4 Bi4 O10\n1.0\n0.000000 6.157502 0.033895\n7.627350 0.000000 0.000000\n0.000000 -1.381456 -7.338599\nBa Bi O\n4 4 10\ndirect\n0.222435 0.924417 0.866227 Ba\n0.277564 0.424417 0.133772 Ba\n0.777564 0.075583 0.133772 Ba\n0.722435 0.575583 0.866227 Ba\n0.278647 0.877023 0.372590 Bi\n0.221352 0.377023 0.627410 Bi\n0.721352 0.122977 0.627410 Bi\n0.778647 0.622977 0.372589 Bi\n0.747312 0.910797 0.811238 O\n0.752686 0.410797 0.188761 O\n0.252687 0.089203 0.188761 O\n0.247313 0.589203 0.811239 O\n0.536331 0.768832 0.188079 O\n0.463668 0.231168 0.811920 O\n0.963668 0.268832 0.811920 O\n-0.000000 0.000000 0.500000 O\n0.036331 0.731168 0.188080 O\n0.499999 0.500000 0.500000 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ba",
"Bi",
"O"
],
"chemical_system": "Ba-Bi-O",
"density": 7.452453870500382,
"density_atomic": 0.05227949354120999,
"volume": 344.3032589022934,
"volume_molar": 11.519126051312966,
"formula_full": "Ba4 Bi4 O10",
"formula_reduced": "Ba2Bi2O5",
"formula_anonymous": "A2B2C5",
"energy_above_hull": 1.5241786711111112,
"spacegroup": 14
}
]
}