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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-volume&page=1285",
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"results": [
{
"id": "jvasp-13769",
"created_at": "2022-09-04T14:37:00.991127Z",
"updated_at": "2022-09-04T14:37:00.991161Z",
"structure_string": "Yb4 Mn4 Si4\n1.0\n4.253048 -0.000000 0.000000\n-0.000000 6.964789 0.000000\n0.000000 0.000000 7.201749\nYb Mn Si\n4 4 4\ndirect\n0.750000 0.175934 0.503739 Yb\n0.250000 0.824066 0.496261 Yb\n0.750000 0.324066 0.003739 Yb\n0.250000 0.675934 -0.003739 Yb\n0.250000 0.063222 0.133332 Mn\n0.750000 0.936778 0.866668 Mn\n0.250000 0.436778 0.633332 Mn\n0.750000 0.563222 0.366668 Mn\n0.750000 0.887787 0.197175 Si\n0.250000 0.112213 0.802825 Si\n0.750000 0.612213 0.697175 Si\n0.250000 0.387787 0.302825 Si\n",
"nsites": 12,
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"volume": 213.3271980202685,
"volume_molar": 10.70572012012042,
"formula_full": "Yb4 Mn4 Si4",
"formula_reduced": "YbMnSi",
"formula_anonymous": "ABC",
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"spacegroup": 62
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{
"id": "jvasp-10102",
"created_at": "2022-09-04T14:37:51.143745Z",
"updated_at": "2022-09-04T14:37:51.143765Z",
"structure_string": "Ba3 Nb2 Zn1 O9\n1.0\n2.926576 -5.068977 0.000000\n2.926576 5.068977 -0.000000\n-0.000000 -0.000000 7.189856\nBa Nb Zn O\n3 2 1 9\ndirect\n0.666668 0.333334 0.335486 Ba\n0.333334 0.666668 0.664515 Ba\n0.000000 0.000000 0.000000 Ba\n0.333334 0.666668 0.177125 Nb\n0.666668 0.333334 0.822875 Nb\n0.000000 0.000000 0.500000 Zn\n0.828635 0.171367 0.674798 O\n0.828635 0.657268 0.674798 O\n0.342733 0.171367 0.674798 O\n0.657268 0.828635 0.325202 O\n0.171367 0.342733 0.325202 O\n0.171367 0.828635 0.325202 O\n0.500001 0.000000 0.000000 O\n0.000000 0.500001 0.000000 O\n0.500001 0.500001 0.000000 O\n",
"nsites": 15,
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"elements": [
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"Zn",
"O"
],
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"density": 6.28345508313881,
"density_atomic": 0.07031709875056341,
"volume": 213.31938129600113,
"volume_molar": 8.564262273337533,
"formula_full": "Ba3 Nb2 Zn1 O9",
"formula_reduced": "Ba3Nb2ZnO9",
"formula_anonymous": "AB2C3D9",
"energy_above_hull": 2.321158574,
"spacegroup": 164
},
{
"id": "jvasp-50677",
"created_at": "2022-09-04T14:37:18.958909Z",
"updated_at": "2022-09-04T14:37:18.958928Z",
"structure_string": "Li4 Ti6 O12\n1.0\n7.791292 -1.776316 -3.673533\n1.949210 4.911603 -0.105585\n1.949210 -3.132808 3.784244\nLi Ti O\n4 6 12\ndirect\n0.007680 0.290363 0.717580 Li\n0.507679 0.967580 0.040363 Li\n0.325655 0.615747 0.042975 Li\n0.825655 0.292975 0.365748 Li\n0.166668 0.177978 0.155348 Ti\n0.995821 0.735953 0.267527 Ti\n0.337511 0.065805 0.597383 Ti\n0.495821 0.517526 0.485954 Ti\n0.666668 0.405347 0.927978 Ti\n0.837511 0.847381 0.815805 Ti\n0.838563 0.078881 0.599844 O\n0.494769 0.733484 0.254453 O\n0.338564 0.849842 0.828881 O\n0.666666 0.184705 0.148628 O\n0.494536 0.282087 0.736785 O\n0.994769 0.504452 0.483485 O\n0.338797 0.301242 0.346548 O\n0.166667 0.398627 0.934705 O\n0.994536 -0.013215 0.032088 O\n0.666667 0.643036 0.690297 O\n0.166667 0.940296 0.393037 O\n0.838797 0.596548 0.051243 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Li",
"Ti",
"O"
],
"chemical_system": "Li-O-Ti",
"density": 3.946534824614419,
"density_atomic": 0.10313756092176124,
"volume": 213.30735188404253,
"volume_molar": 5.838940446311616,
"formula_full": "Li4 Ti6 O12",
"formula_reduced": "Li2Ti3O6",
"formula_anonymous": "A2B3C6",
"energy_above_hull": 2.735936,
"spacegroup": 15
},
{
"id": "jvasp-92312",
"created_at": "2022-09-04T14:36:00.790128Z",
"updated_at": "2022-09-04T14:36:00.790145Z",
"structure_string": "Mg4 Sn4\n1.0\n5.974944 -0.000000 -0.000000\n-0.000000 5.974944 -0.000000\n-0.000000 -0.000000 5.974944\nMg Sn\n4 4\ndirect\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Sn\n0.500000 0.500000 0.500000 Sn\n0.000000 0.000000 0.500000 Sn\n0.000000 0.500000 0.000000 Sn\n",
"nsites": 8,
"nelements": 2,
"elements": [
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"Sn"
],
"chemical_system": "Mg-Sn",
"density": 4.45337392095288,
"density_atomic": 0.037504939507267604,
"volume": 213.30523672621263,
"volume_molar": 16.056927005129676,
"formula_full": "Mg4 Sn4",
"formula_reduced": "MgSn",
"formula_anonymous": "AB",
"energy_above_hull": 0.3383128714285714,
"spacegroup": 225
},
{
"id": "jvasp-12393",
"created_at": "2022-09-04T14:38:13.408847Z",
"updated_at": "2022-09-04T14:38:13.408865Z",
"structure_string": "U4 O12\n1.0\n5.205781 0.000000 0.000000\n0.000000 5.518071 0.000000\n0.000000 0.000000 7.425292\nU O\n4 12\ndirect\n0.284276 0.375275 0.192231 U\n0.784276 0.124725 0.807769 U\n0.715724 0.875274 0.307769 U\n0.215724 0.624725 0.692231 U\n0.915527 0.865061 0.571178 O\n0.415527 0.634939 0.428822 O\n0.084473 0.365061 0.928822 O\n0.584473 0.134939 0.071178 O\n0.926821 0.597934 0.253004 O\n0.426821 0.902066 0.746995 O\n0.073179 0.097934 0.246995 O\n0.573179 0.402066 0.753004 O\n0.037561 0.354596 0.591397 O\n0.537561 0.145404 0.408603 O\n0.962439 0.854596 0.908603 O\n0.462439 0.645404 0.091397 O\n",
"nsites": 16,
"nelements": 2,
"elements": [
"U",
"O"
],
"chemical_system": "O-U",
"density": 8.906961430331396,
"density_atomic": 0.07501243570357101,
"volume": 213.29796652954585,
"volume_molar": 8.028189864141837,
"formula_full": "U4 O12",
"formula_reduced": "UO3",
"formula_anonymous": "AB3",
"energy_above_hull": 2.4908716250000005,
"spacegroup": 19
},
{
"id": "jvasp-44050",
"created_at": "2022-09-04T14:36:20.373935Z",
"updated_at": "2022-09-04T14:36:20.373967Z",
"structure_string": "Mn6 O4 F8\n1.0\n3.105796 0.000000 0.000000\n0.000000 4.812293 -0.000000\n0.000000 0.000000 14.270361\nMn O F\n6 4 8\ndirect\n0.000000 0.929597 0.842723 Mn\n0.000000 0.070403 0.157277 Mn\n0.000000 0.000000 0.500000 Mn\n0.500001 0.500000 0.000000 Mn\n0.500001 0.570402 0.342723 Mn\n0.500001 0.429597 0.657277 Mn\n0.500001 0.765672 0.902021 O\n0.000000 0.734327 0.402021 O\n0.500001 0.234327 0.097979 O\n0.000000 0.265672 0.597979 O\n0.500001 0.869059 0.228149 F\n0.500001 0.209116 0.434509 F\n0.500001 0.130941 0.771851 F\n0.000000 0.290883 0.934509 F\n0.000000 0.369059 0.271851 F\n0.000000 0.709116 0.065491 F\n0.000000 0.630940 0.728149 F\n0.500001 0.790883 0.565491 F\n",
"nsites": 18,
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"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.247896584257288,
"density_atomic": 0.0843941915672923,
"volume": 213.28482050387998,
"volume_molar": 7.135728950253886,
"formula_full": "Mn6 O4 F8",
"formula_reduced": "Mn3(OF2)2",
"formula_anonymous": "A2B3C4",
"energy_above_hull": 1.981655539348659,
"spacegroup": 58
},
{
"id": "jvasp-94802",
"created_at": "2022-09-04T14:35:57.183528Z",
"updated_at": "2022-09-04T14:35:57.183540Z",
"structure_string": "Ca1 Ce1 Mg6\n1.0\n6.491580 -1.742216 0.000000\n-4.754595 8.235195 0.000000\n0.000000 0.000000 4.721174\nCa Ce Mg\n1 1 6\ndirect\n0.250020 0.375010 0.250000 Ca\n0.249964 0.874983 0.250000 Ce\n0.750025 0.375000 0.250000 Mg\n0.750026 0.875025 0.250000 Mg\n0.249997 0.120780 0.749999 Mg\n0.249998 0.629218 0.749999 Mg\n0.741580 0.120790 0.749999 Mg\n0.758388 0.629195 0.749999 Mg\n",
"nsites": 8,
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"elements": [
"Ca",
"Ce",
"Mg"
],
"chemical_system": "Ca-Ce-Mg",
"density": 2.538293808275975,
"density_atomic": 0.0375088033002647,
"volume": 213.28326409026073,
"volume_molar": 16.05527297629754,
"formula_full": "Ca1 Ce1 Mg6",
"formula_reduced": "CaCeMg6",
"formula_anonymous": "ABC6",
"energy_above_hull": 0.00274,
"spacegroup": 123
},
{
"id": "jvasp-96786",
"created_at": "2022-09-04T14:36:04.553584Z",
"updated_at": "2022-09-04T14:36:04.553614Z",
"structure_string": "Tl4 C2 O6\n1.0\n5.052022 -0.000265 2.045756\n1.805597 5.883153 2.801575\n0.034196 -0.032400 7.178271\nTl C O\n4 2 6\ndirect\n0.917791 0.861219 0.303266 Tl\n0.082210 0.138780 0.696734 Tl\n0.364142 0.510145 0.761581 Tl\n0.635859 0.489854 0.238419 Tl\n0.340070 0.126663 0.193335 C\n0.659932 0.873336 0.806665 C\n0.337274 0.959174 0.366365 O\n0.662727 0.040824 0.633635 O\n0.548768 0.212030 0.104100 O\n0.864796 0.787927 0.895840 O\n0.451233 0.787968 0.895900 O\n0.135206 0.212072 0.104160 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
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"C",
"O"
],
"chemical_system": "C-O-Tl",
"density": 7.29944393942959,
"density_atomic": 0.05626353624047967,
"volume": 213.2820082390487,
"volume_molar": 10.703452293258593,
"formula_full": "Tl4 C2 O6",
"formula_reduced": "Tl2CO3",
"formula_anonymous": "AB2C3",
"energy_above_hull": 2.0146409499999995,
"spacegroup": 12
},
{
"id": "jvasp-35218",
"created_at": "2022-09-04T14:37:31.335994Z",
"updated_at": "2022-09-04T14:37:31.336009Z",
"structure_string": "Sn4 S1 F6\n1.0\n4.329846 2.499837 3.283988\n-4.329845 2.499837 3.283988\n0.000000 -4.999676 3.283988\nSn S F\n4 1 6\ndirect\n0.494817 0.992595 0.005264 Sn\n0.005264 0.494817 0.992595 Sn\n0.992595 0.005264 0.494817 Sn\n0.489152 0.489152 0.489152 Sn\n0.918352 0.918352 0.918352 S\n0.392349 0.130861 0.694293 F\n0.694293 0.392349 0.130861 F\n0.130861 0.694294 0.392349 F\n0.667125 0.810662 0.412924 F\n0.412924 0.667125 0.810662 F\n0.810662 0.412924 0.667125 F\n",
"nsites": 11,
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"elements": [
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],
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"density": 4.834265895219542,
"density_atomic": 0.05157695109723273,
"volume": 213.27356049532338,
"volume_molar": 11.676030924447387,
"formula_full": "Sn4 S1 F6",
"formula_reduced": "Sn4SF6",
"formula_anonymous": "AB4C6",
"energy_above_hull": 0.1100925904545455,
"spacegroup": 146
},
{
"id": "jvasp-90236",
"created_at": "2022-09-04T14:37:40.967341Z",
"updated_at": "2022-09-04T14:37:40.967358Z",
"structure_string": "Ir1 Br6 O2\n1.0\n-4.741893 -4.741893 0.000000\n-4.741893 -0.000000 -4.741893\n0.000000 -4.741893 -4.741893\nIr Br O\n1 6 2\ndirect\n0.000000 0.000000 0.000000 Ir\n0.744042 0.255958 0.255958 Br\n0.744042 0.255958 0.744042 Br\n0.744042 0.744042 0.255958 Br\n0.255958 0.744042 0.744042 Br\n0.255958 0.744042 0.255958 Br\n0.255958 0.255958 0.744042 Br\n0.250000 0.250000 0.250000 O\n0.750000 0.750000 0.750000 O\n",
"nsites": 9,
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"elements": [
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"Br",
"O"
],
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"density": 5.479163351898319,
"density_atomic": 0.042204354653064144,
"volume": 213.24813692765653,
"volume_molar": 14.269003304290019,
"formula_full": "Ir1 Br6 O2",
"formula_reduced": "Ir(Br3O)2",
"formula_anonymous": "AB2C6",
"energy_above_hull": 1.2546314144444446,
"spacegroup": 225
},
{
"id": "jvasp-40704",
"created_at": "2022-09-04T14:37:16.730589Z",
"updated_at": "2022-09-04T14:37:16.730603Z",
"structure_string": "Li8 V2 F12\n1.0\n2.422867 4.399491 0.000554\n-2.594613 4.295957 -0.305842\n4.418591 0.432891 10.028739\nLi V F\n8 2 12\ndirect\n0.274157 0.760330 0.061687 Li\n0.866717 0.503671 0.121909 Li\n0.300945 0.400764 0.342495 Li\n0.455799 0.900745 0.842496 Li\n0.714195 0.641339 0.579431 Li\n0.403791 0.260365 0.561691 Li\n0.565037 0.141323 0.079431 Li\n0.007711 0.003662 0.621908 Li\n-0.020719 0.052617 0.334800 V\n0.133321 0.552603 0.834795 V\n0.666499 0.711059 0.965498 F\n0.127214 0.246026 0.207498 F\n0.509280 0.496538 0.465675 F\n0.864376 0.853227 0.469290 F\n-0.080726 0.746017 0.707495 F\n0.313123 0.353200 -0.030711 F\n0.028512 0.996525 0.965674 F\n0.767593 0.946887 0.205729 F\n0.429303 0.585702 0.198426 F\n0.286564 0.085709 0.698424 F\n0.156949 0.211077 0.465488 F\n0.579794 0.446907 0.705734 F\n",
"nsites": 22,
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"elements": [
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"V",
"F"
],
"chemical_system": "F-Li-V",
"density": 3.001307293660704,
"density_atomic": 0.10317667636395934,
"volume": 213.22648466010116,
"volume_molar": 5.8367268381050454,
"formula_full": "Li8 V2 F12",
"formula_reduced": "Li4VF6",
"formula_anonymous": "AB4C6",
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"spacegroup": 9
},
{
"id": "jvasp-9458",
"created_at": "2022-09-04T14:38:04.755877Z",
"updated_at": "2022-09-04T14:38:04.755899Z",
"structure_string": "Sb4 O8\n1.0\n6.236335 -0.021858 -0.029306\n-3.096414 5.996071 -0.007080\n-3.096672 -1.755742 5.733210\nSb O\n4 8\ndirect\n0.500000 0.500000 -0.000000 Sb\n0.000000 0.500000 0.000000 Sb\n0.000000 0.500000 0.500000 Sb\n0.500000 -0.000000 -0.000000 Sb\n0.557799 0.301822 0.813663 O\n0.057795 0.313662 0.801820 O\n0.015750 0.705793 0.794273 O\n0.942206 0.686338 0.198179 O\n0.484252 0.705726 0.794208 O\n0.515749 0.294273 0.205791 O\n0.984251 0.294207 0.205727 O\n0.442202 0.698177 0.186336 O\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "O-Sb",
"density": 4.789946370133531,
"density_atomic": 0.056281132430333065,
"volume": 213.21532602163003,
"volume_molar": 10.700105879096222,
"formula_full": "Sb4 O8",
"formula_reduced": "SbO2",
"formula_anonymous": "AB2",
"energy_above_hull": 1.517941033333334,
"spacegroup": 74
}
]
}