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{
"id": "jvasp-29556",
"created_at": "2022-09-04T14:37:12.299733Z",
"updated_at": "2022-09-04T14:37:12.299749Z",
"structure_string": "Ga8 Se8\n1.0\n3.806824 -0.000000 -0.000000\n-1.903412 3.296806 0.000000\n-0.000000 0.000000 32.237122\nGa Se\n8 8\ndirect\n0.333333 0.666668 0.212570 Ga\n0.000000 0.000000 0.539285 Ga\n0.666667 0.333333 0.712570 Ga\n0.000000 0.000000 0.039285 Ga\n0.333333 0.666668 0.288739 Ga\n0.666667 0.333333 0.788739 Ga\n0.000000 0.000000 0.963125 Ga\n0.000000 0.000000 0.463125 Ga\n0.000000 0.000000 0.676236 Se\n0.666667 0.333333 0.926763 Se\n0.666667 0.333333 0.075665 Se\n0.000000 0.000000 0.325117 Se\n0.000000 0.000000 0.176236 Se\n0.333333 0.666668 0.575665 Se\n0.000000 0.000000 0.825117 Se\n0.333333 0.666668 0.426763 Se\n",
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"volume": 404.58749304493506,
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{
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"created_at": "2022-09-04T14:35:46.499932Z",
"updated_at": "2022-09-04T14:35:46.499950Z",
"structure_string": "Rb2 Au2 I6\n1.0\n7.024643 -0.057577 3.261862\n2.600762 6.525716 3.261862\n-0.127262 -0.085518 8.710718\nRb Au I\n2 2 6\ndirect\n0.276687 0.276688 0.221355 Rb\n0.723312 0.723312 0.778645 Rb\n0.000000 0.000000 0.000000 Au\n0.500000 0.500000 0.500000 Au\n0.723793 0.723794 0.356819 I\n0.199348 0.721294 0.813808 I\n0.800651 0.278705 0.186192 I\n0.278705 0.800652 0.186191 I\n0.721294 0.199348 0.813809 I\n0.276206 0.276206 0.643181 I\n",
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"density_atomic": 0.024717130361103568,
"volume": 404.57771002966547,
"volume_molar": 24.36423918157109,
"formula_full": "Rb2 Au2 I6",
"formula_reduced": "RbAuI3",
"formula_anonymous": "ABC3",
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"spacegroup": 12
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{
"id": "jvasp-9175",
"created_at": "2022-09-04T14:37:09.808279Z",
"updated_at": "2022-09-04T14:37:09.808297Z",
"structure_string": "Zn8 Sb8\n1.0\n6.322838 0.000000 0.000000\n0.000000 7.807475 0.000000\n0.000000 0.000000 8.195327\nZn Sb\n8 8\ndirect\n0.456157 0.107910 0.872744 Zn\n0.956157 0.392090 0.127257 Zn\n0.543843 0.607911 0.627257 Zn\n0.043843 0.892090 0.372744 Zn\n0.543843 0.892090 0.127257 Zn\n0.043843 0.607911 0.872744 Zn\n0.456157 0.392090 0.372744 Zn\n0.956157 0.107910 0.627257 Zn\n0.141801 0.083505 0.109522 Sb\n0.641801 0.416495 0.890479 Sb\n0.858199 0.583506 0.390479 Sb\n0.358199 0.916495 0.609522 Sb\n0.858199 0.916495 0.890479 Sb\n0.358199 0.583506 0.109522 Sb\n0.141801 0.416495 0.609522 Sb\n0.641801 0.083505 0.390479 Sb\n",
"nsites": 16,
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"elements": [
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"volume": 404.5655923228136,
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"formula_full": "Zn8 Sb8",
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{
"id": "jvasp-96509",
"created_at": "2022-09-04T14:35:55.352416Z",
"updated_at": "2022-09-04T14:35:55.352445Z",
"structure_string": "H32 C12 O8\n1.0\n5.736637 0.000000 -1.882610\n0.000000 7.829595 0.000000\n-0.079570 0.000000 9.032991\nH C O\n32 12 8\ndirect\n0.100124 0.797845 0.017828 H\n0.127450 0.980672 0.441499 H\n0.335734 0.738131 0.652453 H\n0.122399 0.425100 0.115230 H\n0.261444 0.969641 0.970430 H\n0.600124 0.702154 0.517828 H\n0.761445 0.530358 0.470430 H\n0.382690 0.941003 0.755883 H\n0.238556 0.469642 0.529570 H\n0.377602 0.925100 0.384770 H\n0.882690 0.558996 0.255883 H\n0.164266 0.238132 0.847547 H\n0.106776 0.976908 0.238921 H\n0.893224 0.023091 0.761079 H\n0.372550 0.480672 0.058501 H\n0.835734 0.761868 0.152453 H\n0.872550 0.019328 0.558501 H\n0.738556 0.030358 0.029570 H\n0.117310 0.441003 0.744117 H\n0.664266 0.261868 0.347547 H\n0.586666 0.207659 0.915504 H\n0.622399 0.074899 0.615230 H\n0.617310 0.058997 0.244117 H\n0.606777 0.523091 0.738921 H\n0.413334 0.792341 0.084496 H\n0.393224 0.476909 0.261079 H\n0.627450 0.519327 0.941499 H\n0.399876 0.297845 0.482172 H\n0.877602 0.574899 0.884770 H\n0.086666 0.292341 0.415504 H\n0.899876 0.202155 0.982172 H\n0.913334 0.707658 0.584496 H\n0.257145 0.830265 0.987609 C\n0.813174 0.085243 0.646794 C\n0.742856 0.169734 0.012391 C\n0.242856 0.330266 0.512391 C\n0.605828 0.199304 0.231760 C\n0.105828 0.300696 0.731760 C\n0.394172 0.800696 0.768240 C\n0.313174 0.414757 0.146794 C\n0.186826 0.914757 0.353206 C\n0.686827 0.585242 0.853206 C\n0.757145 0.669734 0.487608 C\n0.894172 0.699303 0.268240 C\n0.759536 0.259790 0.153913 O\n0.259536 0.240210 0.653913 O\n0.240464 0.740210 0.846087 O\n0.132190 0.735988 0.346566 O\n0.740465 0.759789 0.346087 O\n0.632190 0.764011 0.846566 O\n0.367811 0.235988 0.153434 O\n0.867811 0.264012 0.653434 O\n",
"nsites": 52,
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"elements": [
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],
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"density_atomic": 0.12853825003920993,
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"volume_molar": 4.685096271470147,
"formula_full": "H32 C12 O8",
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"spacegroup": 14
},
{
"id": "jvasp-29453",
"created_at": "2022-09-04T14:37:03.053809Z",
"updated_at": "2022-09-04T14:37:03.053825Z",
"structure_string": "In4 Te4 Cl4 O12\n1.0\n6.931919 0.000000 0.000000\n0.000000 6.990264 -1.648401\n0.000000 -0.012329 8.350499\nIn Te Cl O\n4 4 4 12\ndirect\n0.249848 0.201841 0.321583 In\n0.750152 0.798158 0.678417 In\n0.749848 0.298159 0.678417 In\n0.250152 0.701841 0.321583 In\n0.268188 0.056556 0.708285 Te\n0.768188 0.443443 0.291715 Te\n0.231812 0.556556 0.708285 Te\n0.731812 0.943443 0.291715 Te\n0.206866 0.888473 0.089765 Cl\n0.793134 0.111526 0.910235 Cl\n0.293134 0.388473 0.089765 Cl\n0.706866 0.611526 0.910235 Cl\n0.716401 0.507624 0.527799 O\n0.216401 0.992375 0.472201 O\n0.555226 0.743373 0.314814 O\n0.944775 0.243373 0.314814 O\n0.445237 0.845204 0.689864 O\n0.054763 0.345204 0.689864 O\n0.945238 0.654795 0.310136 O\n0.554763 0.154795 0.310136 O\n0.444775 0.256626 0.685186 O\n0.283599 0.492376 0.472201 O\n0.783599 0.007624 0.527799 O\n0.055226 0.756626 0.685186 O\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Cl-In-O-Te",
"density": 5.351113342605538,
"density_atomic": 0.05933391271655188,
"volume": 404.49043221963217,
"volume_molar": 10.149576328749434,
"formula_full": "In4 Te4 Cl4 O12",
"formula_reduced": "InTeClO3",
"formula_anonymous": "ABCD3",
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"spacegroup": 14
},
{
"id": "jvasp-86139",
"created_at": "2022-09-04T14:36:19.834021Z",
"updated_at": "2022-09-04T14:36:19.834048Z",
"structure_string": "Rb2 Au2 I6\n1.0\n7.023954 -0.057067 3.262496\n2.600974 6.524885 3.262496\n-0.126620 -0.085086 8.711031\nRb Au I\n2 2 6\ndirect\n0.276596 0.276596 0.221418 Rb\n0.723403 0.723403 0.778583 Rb\n0.000000 0.000000 0.000000 Au\n0.500000 0.499999 0.500001 Au\n0.723819 0.723818 0.356835 I\n0.199397 0.721284 0.813797 I\n0.800602 0.278714 0.186204 I\n0.278714 0.800602 0.186204 I\n0.721285 0.199396 0.813797 I\n0.276181 0.276180 0.643167 I\n",
"nsites": 10,
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"elements": [
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],
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"density": 5.445057459712777,
"density_atomic": 0.02472367662111269,
"volume": 404.4705871723196,
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"formula_full": "Rb2 Au2 I6",
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"formula_anonymous": "ABC3",
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"spacegroup": 12
},
{
"id": "jvasp-24933",
"created_at": "2022-09-04T14:38:28.580364Z",
"updated_at": "2022-09-04T14:38:28.580410Z",
"structure_string": "In4 Te4 Cl4 O12\n1.0\n0.000000 7.181971 0.009680\n6.931881 0.000000 0.000000\n0.000000 -1.916795 -8.126761\nIn Te Cl O\n4 4 4 12\ndirect\n0.798126 0.750151 0.678388 In\n0.201875 0.249849 0.321612 In\n0.701875 0.250151 0.321612 In\n0.298126 0.749849 0.678388 In\n0.943464 0.731797 0.291668 Te\n0.556536 0.231797 0.708332 Te\n0.443465 0.768203 0.291667 Te\n0.056536 0.268203 0.708332 Te\n0.111472 0.793053 0.910249 Cl\n0.888528 0.206947 0.089751 Cl\n0.611472 0.706947 0.910249 Cl\n0.388529 0.293053 0.089751 Cl\n0.492395 0.283623 0.472236 O\n0.007605 0.783623 0.527763 O\n0.256611 0.444783 0.685227 O\n0.756611 0.055217 0.685227 O\n0.154855 0.554765 0.310159 O\n0.654855 0.945235 0.310159 O\n0.345146 0.054765 0.689841 O\n0.845146 0.445235 0.689841 O\n0.743390 0.555217 0.314772 O\n0.507605 0.716377 0.527764 O\n0.992395 0.216377 0.472236 O\n0.243390 0.944783 0.314772 O\n",
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"density": 5.351533565354257,
"density_atomic": 0.05933857220669862,
"volume": 404.45867009403173,
"volume_molar": 10.148779345452757,
"formula_full": "In4 Te4 Cl4 O12",
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"spacegroup": 14
},
{
"id": "jvasp-27065",
"created_at": "2022-09-04T14:37:58.706077Z",
"updated_at": "2022-09-04T14:37:58.706101Z",
"structure_string": "K6 Mn4 O16\n1.0\n0.000000 7.830516 0.017806\n5.735990 0.000000 0.000000\n0.000000 -3.607993 -9.012097\nK Mn O\n6 4 16\ndirect\n0.343063 0.250000 0.953479 K\n0.656938 0.750000 0.046521 K\n0.156930 0.250000 0.546524 K\n0.249918 0.750000 0.249917 K\n0.843070 0.750000 0.453476 K\n0.750082 0.250000 0.750083 K\n0.564773 0.250000 0.342612 Mn\n0.435228 0.750000 0.657388 Mn\n0.064834 0.750000 0.842582 Mn\n0.935167 0.250000 0.157418 Mn\n0.460273 0.517071 0.761318 O\n0.960234 0.482932 0.261349 O\n0.727295 0.250000 0.028445 O\n0.039767 0.982932 0.738651 O\n0.039767 0.517068 0.738651 O\n0.539727 0.017071 0.238682 O\n0.460273 0.982929 0.761318 O\n0.411277 0.250000 0.419315 O\n0.227379 0.750000 0.528390 O\n0.772622 0.250000 0.471610 O\n0.588724 0.750000 0.580685 O\n0.088617 0.250000 0.080665 O\n0.960234 0.017068 0.261349 O\n0.272706 0.750000 0.971555 O\n0.539727 0.482929 0.238682 O\n0.911384 0.750000 0.919335 O\n",
"nsites": 26,
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"density": 2.916631971131825,
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"volume": 404.41669670213054,
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"formula_full": "K6 Mn4 O16",
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"spacegroup": 166
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{
"id": "jvasp-11129",
"created_at": "2022-09-04T14:36:49.042566Z",
"updated_at": "2022-09-04T14:36:49.042599Z",
"structure_string": "K2 Pr2 Si2 Se8\n1.0\n0.000000 6.818563 0.001438\n6.997282 0.000000 0.000000\n0.000000 -2.753278 -8.476168\nK Pr Si Se\n2 2 2 8\ndirect\n0.766531 0.294274 0.065510 K\n0.233469 0.794274 0.934490 K\n0.729412 0.302787 0.552285 Pr\n0.270588 0.802787 0.447716 Pr\n0.714370 0.773456 0.312932 Si\n0.285630 0.273456 0.687068 Si\n0.527396 0.033359 0.737083 Se\n0.089219 0.271487 0.850337 Se\n0.910780 0.771487 0.149663 Se\n0.487548 0.542654 0.723367 Se\n0.512451 0.042654 0.276633 Se\n0.091533 0.229972 0.428020 Se\n0.908466 0.729972 0.571981 Se\n0.472603 0.533359 0.262918 Se\n",
"nsites": 14,
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"elements": [
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],
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"density_atomic": 0.03462071216257699,
"volume": 404.38220722487614,
"volume_molar": 17.394618376769234,
"formula_full": "K2 Pr2 Si2 Se8",
"formula_reduced": "KPrSiSe4",
"formula_anonymous": "ABCD4",
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"spacegroup": 4
},
{
"id": "jvasp-91507",
"created_at": "2022-09-04T14:35:53.315500Z",
"updated_at": "2022-09-04T14:35:53.315532Z",
"structure_string": "Na12 Mn6 O12\n1.0\n5.768753 0.003632 2.103754\n3.048063 8.100801 0.371704\n0.029413 0.028556 8.663149\nNa Mn O\n12 6 12\ndirect\n0.249999 0.938699 0.061300 Na\n0.749999 0.061301 0.938699 Na\n0.735912 0.400390 0.997360 Na\n0.764086 0.002640 0.599610 Na\n0.229633 0.323560 0.466913 Na\n0.770366 0.676441 0.533087 Na\n0.264086 0.599610 0.002640 Na\n0.729632 0.466913 0.323559 Na\n0.270366 0.533087 0.676440 Na\n0.749999 0.800477 0.199522 Na\n0.235912 0.997360 0.400390 Na\n0.249999 0.199523 0.800477 Na\n0.755937 0.129826 0.292526 Mn\n0.244061 0.870174 0.707474 Mn\n0.249999 0.678462 0.321538 Mn\n0.255938 0.292526 0.129826 Mn\n0.744061 0.707474 0.870174 Mn\n0.749999 0.321538 0.678462 Mn\n0.467848 0.328302 0.897390 O\n0.515711 0.890948 0.781189 O\n0.598012 0.279636 0.515742 O\n0.984287 0.218810 0.109051 O\n0.901986 0.484258 0.720364 O\n0.015711 0.781190 0.890948 O\n0.032150 0.102611 0.671698 O\n0.098013 0.515742 0.279636 O\n0.484288 0.109052 0.218810 O\n0.401986 0.720364 0.484258 O\n0.532150 0.671698 0.102610 O\n0.967848 0.897389 0.328302 O\n",
"nsites": 30,
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"elements": [
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"density": 3.2749395739900153,
"density_atomic": 0.07419005307564304,
"volume": 404.36687610146953,
"volume_molar": 8.117180821881766,
"formula_full": "Na12 Mn6 O12",
"formula_reduced": "Na2MnO2",
"formula_anonymous": "AB2C2",
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"spacegroup": 15
},
{
"id": "jvasp-87845",
"created_at": "2022-09-04T14:36:18.849846Z",
"updated_at": "2022-09-04T14:36:18.849873Z",
"structure_string": "K2 Tl2 C8 N8\n1.0\n6.788369 0.000014 -3.053161\n-1.373208 6.648033 -3.053149\n-0.033801 -0.041514 8.998025\nK Tl C N\n2 2 8 8\ndirect\n0.375000 0.125000 0.750000 K\n0.625000 0.874999 0.250000 K\n0.125000 0.375000 0.250000 Tl\n0.875000 0.625000 0.749999 Tl\n0.945782 0.352124 0.578015 C\n0.852124 0.132233 0.078016 C\n0.147876 0.867767 0.921984 C\n0.632233 0.725890 0.578015 C\n0.774109 0.554217 0.921984 C\n0.367767 0.274109 0.421984 C\n0.054218 0.647876 0.421984 C\n0.225891 0.445782 0.078016 C\n0.719758 0.514526 0.011185 N\n0.014527 0.791426 0.511185 N\n0.291426 0.996657 0.011185 N\n0.503343 0.780241 0.488814 N\n0.280242 0.485473 0.988814 N\n0.708574 0.003343 0.988814 N\n0.985473 0.208573 0.488814 N\n0.496657 0.219758 0.511185 N\n",
"nsites": 20,
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"elements": [
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"C",
"N"
],
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"volume": 404.3542101721389,
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"formula_full": "K2 Tl2 C8 N8",
"formula_reduced": "KTl(CN)4",
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{
"id": "jvasp-28953",
"created_at": "2022-09-04T14:38:34.921162Z",
"updated_at": "2022-09-04T14:38:34.921196Z",
"structure_string": "Te4 Mo1 W3 Se2 S2\n1.0\n3.403159 -0.000000 -0.000000\n-1.701579 2.947222 -0.000285\n-0.000000 -0.003739 40.309077\nTe Mo W Se S\n4 1 3 2 2\ndirect\n0.333402 0.666805 0.326910 Te\n0.666569 0.333137 0.423939 Te\n0.666691 0.333381 0.517373 Te\n0.333267 0.666535 0.233946 Te\n0.666669 0.333337 0.280441 Mo\n0.333282 0.666564 0.093825 W\n0.333299 0.666595 0.470664 W\n0.666751 0.333503 0.658007 W\n0.333469 0.666940 0.698891 Se\n0.333366 0.666734 0.617016 Se\n0.666563 0.333125 0.056573 S\n0.666670 0.333338 0.131165 S\n",
"nsites": 12,
"nelements": 5,
"elements": [
"Te",
"Mo",
"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-Te-W",
"density": 5.6676355896373725,
"density_atomic": 0.029681326442139187,
"volume": 404.29459995303154,
"volume_molar": 20.28932491187538,
"formula_full": "Te4 Mo1 W3 Se2 S2",
"formula_reduced": "Te4MoW3(SeS)2",
"formula_anonymous": "AB2C2D3E4",
"energy_above_hull": 4.037766975,
"spacegroup": 156
}
]
}