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{
"id": "jvasp-100982",
"created_at": "2022-09-04T14:36:46.333512Z",
"updated_at": "2022-09-04T14:36:46.333527Z",
"structure_string": "In2 Sn6\n1.0\n6.756037 0.000000 0.000000\n-3.378018 5.850900 0.000000\n0.000000 0.000000 5.658944\nIn Sn\n2 6\ndirect\n0.333333 0.666667 0.749999 In\n0.666667 0.333333 0.250000 In\n0.164772 0.329543 0.250000 Sn\n0.670458 0.835228 0.250000 Sn\n0.164772 0.835228 0.250000 Sn\n0.835228 0.670458 0.749999 Sn\n0.329543 0.164772 0.749999 Sn\n0.835229 0.164772 0.749999 Sn\n",
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{
"id": "jvasp-48458",
"created_at": "2022-09-04T14:36:21.253831Z",
"updated_at": "2022-09-04T14:36:21.253861Z",
"structure_string": "Mn6 O2 F10\n1.0\n0.000000 5.804903 -0.010893\n4.791449 0.000000 0.000000\n0.000000 -0.283571 -8.041623\nMn O F\n6 2 10\ndirect\n0.410142 0.471711 0.668240 Mn\n0.745848 0.517985 0.015828 Mn\n0.064633 0.518021 0.327104 Mn\n0.935367 0.018021 0.672896 Mn\n0.589857 0.971711 0.331759 Mn\n0.254152 0.017984 0.984171 Mn\n0.220496 0.193607 0.771777 O\n0.779504 0.693607 0.228222 O\n0.281925 0.812302 0.214473 F\n0.445917 0.702331 0.898158 F\n0.126885 0.695834 0.562128 F\n0.375412 0.292230 0.423942 F\n0.554083 0.202331 0.101841 F\n0.718075 0.312302 0.785526 F\n0.873115 0.195834 0.437871 F\n0.944728 0.795981 0.900905 F\n0.055272 0.295981 0.099094 F\n0.624587 0.792230 0.576057 F\n",
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"volume": 223.68367171007435,
"volume_molar": 7.48363642639832,
"formula_full": "Mn6 O2 F10",
"formula_reduced": "Mn3OF5",
"formula_anonymous": "AB3C5",
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"spacegroup": 4
},
{
"id": "jvasp-111494",
"created_at": "2022-09-04T14:38:40.315329Z",
"updated_at": "2022-09-04T14:38:40.315359Z",
"structure_string": "Sm4 V2 Fe2 O12\n1.0\n5.557677 0.000000 0.000000\n0.000000 4.369053 3.013619\n0.000000 0.026074 9.229863\nSm V Fe O\n4 2 2 12\ndirect\n0.560291 0.734634 0.750295 Sm\n0.060290 0.265364 0.749705 Sm\n0.439710 0.265364 0.249705 Sm\n0.939710 0.734635 0.250295 Sm\n0.000000 -0.000000 0.500000 V\n0.500000 0.000000 0.000000 V\n0.000000 0.500000 0.000000 Fe\n0.500000 0.499999 0.500000 Fe\n0.478921 0.164757 0.749348 O\n0.978921 0.835241 0.750652 O\n0.295125 0.344617 0.955189 O\n0.795125 0.655381 0.544811 O\n0.704325 0.245900 0.455316 O\n0.295675 0.754099 0.544684 O\n0.704876 0.655381 0.044811 O\n0.204875 0.344618 0.455189 O\n0.021079 0.164757 0.249348 O\n0.795676 0.245899 0.955316 O\n0.204325 0.754099 0.044684 O\n0.521079 0.835242 0.250652 O\n",
"nsites": 20,
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"elements": [
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"V",
"Fe",
"O"
],
"chemical_system": "Fe-O-Sm-V",
"density": 7.4757070153340175,
"density_atomic": 0.08941310952214733,
"volume": 223.68084620797208,
"volume_molar": 6.735187705901601,
"formula_full": "Sm4 V2 Fe2 O12",
"formula_reduced": "Sm2VFeO6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 14
},
{
"id": "jvasp-12103",
"created_at": "2022-09-04T14:37:32.015044Z",
"updated_at": "2022-09-04T14:37:32.015071Z",
"structure_string": "Au4 Br4\n1.0\n4.236706 0.000000 -0.000000\n-0.000000 4.236706 -0.000000\n-0.000000 0.000000 12.460678\nAu Br\n4 4\ndirect\n0.000000 0.000000 0.000000 Au\n0.500001 0.000000 0.500000 Au\n0.000000 0.500001 0.500000 Au\n0.500001 0.500001 0.000000 Au\n0.250000 0.250000 0.160239 Br\n0.250000 0.250000 0.660239 Br\n0.750001 0.750001 0.339762 Br\n0.750001 0.750001 0.839762 Br\n",
"nsites": 8,
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"elements": [
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"Br"
],
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"density": 8.222190844952673,
"density_atomic": 0.035767753011696754,
"volume": 223.66515440273375,
"volume_molar": 16.836788036504956,
"formula_full": "Au4 Br4",
"formula_reduced": "AuBr",
"formula_anonymous": "AB",
"energy_above_hull": 0.0700458374999999,
"spacegroup": 138
},
{
"id": "jvasp-55322",
"created_at": "2022-09-04T14:37:02.570981Z",
"updated_at": "2022-09-04T14:37:02.571009Z",
"structure_string": "Ca2 Co2 Si4 O12\n1.0\n5.138196 -0.010877 1.019452\n1.183939 6.527025 0.658797\n-0.021606 0.056749 6.665890\nCa Co Si O\n2 2 4 12\ndirect\n0.250001 0.699754 0.300246 Ca\n0.750000 0.300245 0.699754 Ca\n0.750000 0.914404 0.085594 Co\n0.249999 0.085595 0.914406 Co\n0.727343 0.807147 0.616576 Si\n0.772658 0.383425 0.192852 Si\n0.227343 0.616574 0.807148 Si\n0.272657 0.192852 0.383424 Si\n0.145376 0.790087 0.972485 O\n0.354624 0.027516 0.209912 O\n0.514050 0.329216 0.374260 O\n0.674653 0.615205 0.109731 O\n0.825349 0.890268 0.384795 O\n0.325348 0.384794 0.890269 O\n0.174652 0.109731 0.615205 O\n0.014050 0.374260 0.329216 O\n0.485950 0.670782 0.625740 O\n0.985950 0.625739 0.670783 O\n0.854625 0.209912 0.027515 O\n0.645377 0.972483 0.790087 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"O"
],
"chemical_system": "Ca-Co-O-Si",
"density": 3.7296789527202177,
"density_atomic": 0.0894210418314206,
"volume": 223.6610040588057,
"volume_molar": 6.734590244825296,
"formula_full": "Ca2 Co2 Si4 O12",
"formula_reduced": "CaCo(SiO3)2",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.561912952,
"spacegroup": 15
},
{
"id": "jvasp-58163",
"created_at": "2022-09-04T14:37:10.428997Z",
"updated_at": "2022-09-04T14:37:10.429026Z",
"structure_string": "Ba1 Ca1 Ag4 O8\n1.0\n2.910967 -5.041943 0.000000\n2.910967 5.041943 0.000000\n-0.000000 -0.000000 7.619377\nBa Ca Ag O\n1 1 4 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Ca\n0.333334 0.666667 0.731453 Ag\n0.666667 0.333334 0.731453 Ag\n0.333334 0.666667 0.268547 Ag\n0.666667 0.333334 0.268547 Ag\n0.295819 0.295819 0.703391 O\n0.704181 0.000001 0.703391 O\n0.000001 0.704181 0.703391 O\n0.704182 0.704182 0.296610 O\n0.000000 0.295819 0.296610 O\n0.295819 0.000000 0.296610 O\n0.333334 0.666667 0.000000 O\n0.666667 0.333334 0.000000 O\n",
"nsites": 14,
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"elements": [
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"Ca",
"Ag",
"O"
],
"chemical_system": "Ag-Ba-Ca-O",
"density": 5.470878491373963,
"density_atomic": 0.0625955361564536,
"volume": 223.65812100415408,
"volume_molar": 9.62071919145806,
"formula_full": "Ba1 Ca1 Ag4 O8",
"formula_reduced": "BaCa(AgO2)4",
"formula_anonymous": "ABC4D8",
"energy_above_hull": 1.4967345307142854,
"spacegroup": 162
},
{
"id": "jvasp-9832",
"created_at": "2022-09-04T14:38:35.544702Z",
"updated_at": "2022-09-04T14:38:35.544730Z",
"structure_string": "Si4 Sn2 O12\n1.0\n5.261751 0.110344 1.203372\n1.427039 6.464765 0.581359\n0.177350 -0.053209 6.643290\nSi Sn O\n4 2 12\ndirect\n0.235092 0.218431 0.386482 Si\n0.264911 0.613516 0.781568 Si\n0.735092 0.386481 0.218431 Si\n0.764912 0.781567 0.613516 Si\n0.250001 0.109049 0.890948 Sn\n0.750002 0.890948 0.109048 Sn\n0.648210 0.950019 0.810380 O\n0.851790 0.189619 0.049978 O\n0.692634 0.608154 0.096137 O\n0.807353 0.903869 0.391848 O\n0.307352 0.391846 0.903869 O\n0.540623 0.650018 0.634137 O\n0.959386 0.365870 0.349973 O\n0.351789 0.049978 0.189621 O\n0.040622 0.634135 0.650019 O\n0.459387 0.349974 0.365870 O\n0.192634 0.096135 0.608155 O\n0.148211 0.810380 0.950020 O\n",
"nsites": 18,
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"elements": [
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"Sn",
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],
"chemical_system": "O-Si-Sn",
"density": 4.022648054607678,
"density_atomic": 0.0804882856194105,
"volume": 223.63502789850867,
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"formula_full": "Si4 Sn2 O12",
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"spacegroup": 15
},
{
"id": "jvasp-66399",
"created_at": "2022-09-04T14:36:19.729933Z",
"updated_at": "2022-09-04T14:36:19.729959Z",
"structure_string": "Ba4 Ga1 Rh1\n1.0\n-0.000000 4.817647 4.817647\n4.817647 0.000000 4.817647\n4.817647 4.817647 0.000000\nBa Ga Rh\n4 1 1\ndirect\n0.123771 0.625410 0.625410 Ba\n0.625410 0.625410 0.625410 Ba\n0.625410 0.123771 0.625410 Ba\n0.625410 0.625410 0.123771 Ba\n0.250000 0.250000 0.250000 Ga\n0.000000 0.000000 0.000000 Rh\n",
"nsites": 6,
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],
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"density": 5.360597212486715,
"density_atomic": 0.026829731686164662,
"volume": 223.632501069477,
"volume_molar": 22.445773332520684,
"formula_full": "Ba4 Ga1 Rh1",
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"formula_anonymous": "ABC4",
"energy_above_hull": 0.3893415341666666,
"spacegroup": 216
},
{
"id": "jvasp-112283",
"created_at": "2022-09-04T14:38:26.233886Z",
"updated_at": "2022-09-04T14:38:26.233902Z",
"structure_string": "Mn6 O2 F10\n1.0\n4.811764 0.006439 0.120790\n0.211590 5.763234 0.319873\n0.000468 -0.035931 8.062701\nMn O F\n6 2 10\ndirect\n0.515677 0.493152 0.993672 Mn\n0.494834 0.168487 0.335289 Mn\n0.516894 0.820582 0.660541 Mn\n0.981580 0.667551 0.347907 Mn\n0.973794 0.347401 0.677011 Mn\n0.995167 0.015467 0.991154 Mn\n0.798913 0.613523 0.574198 O\n0.808095 0.301842 0.888637 O\n0.190846 0.354546 0.456074 F\n0.301008 0.204200 0.102000 F\n0.299790 0.550961 0.771384 F\n0.307398 0.858317 0.428407 F\n0.806942 0.968982 0.229110 F\n0.695445 0.467253 0.231767 F\n0.693177 0.806599 0.903140 F\n0.212010 0.049117 0.749718 F\n0.710906 0.108915 0.559496 F\n0.197516 0.703105 0.100491 F\n",
"nsites": 18,
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"elements": [
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"density": 4.0958807996285715,
"density_atomic": 0.08048921991443812,
"volume": 223.63243200933505,
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"formula_full": "Mn6 O2 F10",
"formula_reduced": "Mn3OF5",
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{
"id": "jvasp-45893",
"created_at": "2022-09-04T14:36:53.074352Z",
"updated_at": "2022-09-04T14:36:53.074383Z",
"structure_string": "Mn9 Cd1 O10\n1.0\n-4.459638 2.237075 2.237075\n2.229856 -4.485015 6.722165\n4.459712 2.237150 2.237150\nMn Cd O\n9 1 10\ndirect\n0.500001 0.397154 0.301424 Mn\n0.000000 0.002951 0.998525 Mn\n0.500001 0.003182 0.498409 Mn\n-0.000000 0.597049 0.201475 Mn\n0.000000 0.203845 0.398077 Mn\n0.500001 0.202846 0.898577 Mn\n0.500001 0.596817 0.701592 Mn\n0.000000 0.396154 0.801923 Mn\n-0.000000 0.799999 0.600000 Mn\n0.500000 0.799999 0.100001 Cd\n0.757891 0.010777 0.253017 O\n0.748476 0.401039 0.051575 O\n0.748477 0.198961 0.652614 O\n0.757891 0.589222 0.463795 O\n0.251525 0.198961 0.148426 O\n0.237420 0.799999 0.362022 O\n0.762581 0.799999 0.837980 O\n0.242110 0.010777 0.736206 O\n0.251525 0.401039 0.547387 O\n0.242110 0.589222 0.946984 O\n",
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],
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"density": 5.694304300301373,
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"volume": 223.623467761626,
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"formula_full": "Mn9 Cd1 O10",
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"spacegroup": 12
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{
"id": "jvasp-36514",
"created_at": "2022-09-04T14:37:33.053330Z",
"updated_at": "2022-09-04T14:37:33.053349Z",
"structure_string": "Ba3 Sb1 P1\n1.0\n6.069742 0.000000 -0.000000\n0.000000 6.069742 0.000000\n-0.000000 0.000000 6.069742\nBa Sb P\n3 1 1\ndirect\n0.000000 0.500000 0.500000 Ba\n0.500000 0.000000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 P\n",
"nsites": 5,
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],
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"density_atomic": 0.022359357002299296,
"volume": 223.62002625951325,
"volume_molar": 26.933425497793706,
"formula_full": "Ba3 Sb1 P1",
"formula_reduced": "Ba3SbP",
"formula_anonymous": "ABC3",
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"spacegroup": 221
},
{
"id": "jvasp-107097",
"created_at": "2022-09-04T14:36:58.392491Z",
"updated_at": "2022-09-04T14:36:58.392509Z",
"structure_string": "Cr2 P2 Se6\n1.0\n6.291052 0.018904 0.973673\n-3.340295 5.331053 0.973673\n0.067411 0.122222 6.699401\nCr P Se\n2 2 6\ndirect\n0.667088 0.332910 -0.000000 Cr\n0.332910 0.667088 -0.000000 Cr\n0.060677 0.060677 0.821255 P\n0.939321 0.939321 0.178745 P\n0.709478 0.709479 0.756418 Se\n0.290520 0.290520 0.243581 Se\n0.083116 0.452712 0.758198 Se\n0.452712 0.083116 0.758198 Se\n0.916882 0.547287 0.241801 Se\n0.547286 0.916882 0.241801 Se\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Cr-P-Se",
"density": 4.750394516665369,
"density_atomic": 0.0447202701228259,
"volume": 223.6122450185257,
"volume_molar": 13.466244151611704,
"formula_full": "Cr2 P2 Se6",
"formula_reduced": "CrPSe3",
"formula_anonymous": "ABC3",
"energy_above_hull": 2.4907666,
"spacegroup": 12
}
]
}