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{
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"results": [
{
"id": "jvasp-42357",
"created_at": "2022-09-04T14:37:10.018563Z",
"updated_at": "2022-09-04T14:37:10.018591Z",
"structure_string": "Li6 Co2 O4 F4\n1.0\n0.000000 4.925338 0.055101\n5.732091 0.000000 0.000000\n0.000000 -1.582596 -4.685153\nLi Co O F\n6 2 4 4\ndirect\n0.250000 0.114177 0.500000 Li\n0.250000 0.642567 0.500000 Li\n0.250000 0.364462 0.000000 Li\n0.750000 0.357433 0.500000 Li\n0.750000 0.885823 0.500000 Li\n0.750000 0.635538 0.000000 Li\n0.250000 0.887445 0.000000 Co\n0.750000 0.112554 0.000000 Co\n0.001756 0.887288 0.223829 O\n0.498243 0.887288 0.776171 O\n0.501756 0.112712 0.223829 O\n0.998243 0.112712 0.776171 O\n0.006459 0.624925 0.749947 F\n0.506459 0.375075 0.749947 F\n0.493540 0.624925 0.250053 F\n0.993540 0.375075 0.250053 F\n",
"nsites": 16,
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],
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"density_atomic": 0.12142031903044187,
"volume": 131.77366134237025,
"volume_molar": 4.959747106652026,
"formula_full": "Li6 Co2 O4 F4",
"formula_reduced": "Li3Co(OF)2",
"formula_anonymous": "AB2C2D3",
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"spacegroup": 13
},
{
"id": "jvasp-47063",
"created_at": "2022-09-04T14:38:05.432428Z",
"updated_at": "2022-09-04T14:38:05.432447Z",
"structure_string": "Li2 V4 O4 F6\n1.0\n3.855935 -0.000888 0.000679\n-1.926605 4.903207 0.005424\n-0.001916 -0.014442 10.035380\nLi V O F\n2 4 4 6\ndirect\n0.133524 0.264736 0.049548 Li\n0.867734 0.733236 0.948700 Li\n0.138969 0.275426 0.449403 V\n0.185844 0.369203 0.743881 V\n0.815580 0.628763 0.254380 V\n0.862515 0.722539 0.548861 V\n0.044072 0.085604 0.616814 O\n0.690797 0.379105 0.421434 O\n0.310681 0.618863 0.576827 O\n0.957415 0.912365 0.381446 O\n0.045418 0.088643 0.879785 F\n0.692777 0.383170 0.095109 F\n0.267558 0.532715 0.261047 F\n0.733897 0.465305 0.737232 F\n0.308533 0.614707 0.903202 F\n0.955793 0.909282 0.118454 F\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 3.4628981423138887,
"density_atomic": 0.08433634571465617,
"volume": 189.71654349519062,
"volume_molar": 7.140623308929377,
"formula_full": "Li2 V4 O4 F6",
"formula_reduced": "LiV2O2F3",
"formula_anonymous": "AB2C2D3",
"energy_above_hull": 1.6642807809374998,
"spacegroup": 12
},
{
"id": "jvasp-46917",
"created_at": "2022-09-04T14:38:08.078851Z",
"updated_at": "2022-09-04T14:38:08.078885Z",
"structure_string": "Li6 V2 O4 F4\n1.0\n0.000000 4.952216 0.010990\n5.866739 0.000000 0.000000\n0.000000 -1.553776 -4.795347\nLi V O F\n6 2 4 4\ndirect\n0.250000 0.115864 0.500000 Li\n0.250000 0.640100 0.500000 Li\n0.250000 0.375582 0.000000 Li\n0.750000 0.359900 0.500000 Li\n0.750000 0.884136 0.500000 Li\n0.750001 0.624419 0.000000 Li\n0.250000 0.901569 0.000000 V\n0.750001 0.098431 0.000000 V\n0.002156 0.871183 0.237403 O\n0.497844 0.871183 0.762598 O\n0.502156 0.128818 0.237403 O\n0.997844 0.128818 0.762598 O\n0.005721 0.626737 0.753320 F\n0.505721 0.373263 0.753320 F\n0.494279 0.626737 0.246681 F\n0.994279 0.373263 0.246681 F\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 3.3816537285901145,
"density_atomic": 0.1149253920830079,
"volume": 139.22075626632258,
"volume_molar": 5.240043693434042,
"formula_full": "Li6 V2 O4 F4",
"formula_reduced": "Li3V(OF)2",
"formula_anonymous": "AB2C2D3",
"energy_above_hull": 1.257212720625,
"spacegroup": 13
},
{
"id": "jvasp-43005",
"created_at": "2022-09-04T14:38:13.128885Z",
"updated_at": "2022-09-04T14:38:13.128925Z",
"structure_string": "Li2 Fe4 O4 F6\n1.0\n3.749176 0.000000 0.000000\n-1.874588 4.760174 0.000000\n0.000000 -0.000000 10.310454\nLi Fe O F\n2 4 4 6\ndirect\n0.173514 0.347028 0.250000 Li\n0.826486 0.652971 0.750000 Li\n0.156643 0.313286 0.559487 Fe\n0.156643 0.313286 0.940513 Fe\n0.843357 0.686713 0.059487 Fe\n0.843357 0.686713 0.440513 Fe\n0.321199 0.642397 0.444341 O\n0.321199 0.642397 0.055659 O\n0.678801 0.357602 0.944341 O\n0.678801 0.357602 0.555659 O\n0.037604 0.075206 0.118658 F\n0.037604 0.075206 0.381341 F\n0.244864 0.489728 0.750000 F\n0.755136 0.510271 0.250000 F\n0.962397 0.924793 0.618658 F\n0.962397 0.924793 0.881341 F\n",
"nsites": 16,
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"elements": [
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"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O",
"density": 3.7473332235687398,
"density_atomic": 0.08695279320436612,
"volume": 184.00788991786638,
"volume_molar": 6.925758837724851,
"formula_full": "Li2 Fe4 O4 F6",
"formula_reduced": "LiFe2O2F3",
"formula_anonymous": "AB2C2D3",
"energy_above_hull": 1.4848861059375,
"spacegroup": 63
},
{
"id": "jvasp-89268",
"created_at": "2022-09-04T14:38:12.172003Z",
"updated_at": "2022-09-04T14:38:12.172029Z",
"structure_string": "Pb8 C4 Br8 O12\n1.0\n8.381912 0.000000 0.000000\n0.000000 8.381912 -0.000000\n-0.000000 -0.000000 9.134068\nPb C Br O\n8 4 8 12\ndirect\n0.161142 0.661142 0.252295 Pb\n0.338858 0.161142 0.252295 Pb\n0.661142 0.838858 0.252295 Pb\n0.661142 0.838858 0.747705 Pb\n0.338858 0.161142 0.747705 Pb\n0.838858 0.338858 0.252295 Pb\n0.161142 0.661142 0.747705 Pb\n0.838858 0.338858 0.747705 Pb\n0.674820 0.174820 0.000000 C\n0.825180 0.674820 0.000000 C\n0.174820 0.325180 0.000000 C\n0.325180 0.825180 0.000000 C\n0.849963 0.650037 0.500000 Br\n0.650037 0.150037 0.500000 Br\n0.349963 0.849963 0.500000 Br\n0.500000 0.500000 0.232992 Br\n0.000000 0.000000 0.767008 Br\n0.500000 0.500000 0.767008 Br\n0.000000 0.000000 0.232992 Br\n0.150037 0.349963 0.500000 Br\n0.625343 0.125343 0.125675 O\n0.125343 0.374657 0.874326 O\n0.874657 0.625343 0.874326 O\n0.874657 0.625343 0.125675 O\n0.125343 0.374657 0.125675 O\n0.714193 0.785807 0.000000 O\n0.785807 0.285807 0.000000 O\n0.285807 0.214193 0.000000 O\n0.214193 0.714193 0.000000 O\n0.374657 0.874657 0.874326 O\n0.374657 0.874657 0.125675 O\n0.625343 0.125343 0.874326 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Pb",
"C",
"Br",
"O"
],
"chemical_system": "Br-C-O-Pb",
"density": 6.564421586352158,
"density_atomic": 0.04986542719332338,
"volume": 641.7271805561624,
"volume_molar": 12.076785658834828,
"formula_full": "Pb8 C4 Br8 O12",
"formula_reduced": "Pb2CBr2O3",
"formula_anonymous": "AB2C2D3",
"energy_above_hull": 1.81704504375,
"spacegroup": 127
},
{
"id": "jvasp-47076",
"created_at": "2022-09-04T14:38:05.626880Z",
"updated_at": "2022-09-04T14:38:05.626906Z",
"structure_string": "Li3 V1 O2 F2\n1.0\n0.000017 2.014742 2.014742\n-4.193845 0.040646 -4.070142\n-4.193846 -4.070141 0.040645\nLi V O F\n3 1 2 2\ndirect\n0.999749 0.500655 0.000589 Li\n-0.000155 0.500588 0.500588 Li\n0.999746 0.000586 0.500654 Li\n0.999777 0.000643 0.000646 V\n0.499787 0.762355 0.238933 O\n0.499787 0.238934 0.762354 O\n0.493934 0.247716 0.247716 F\n0.505667 0.753583 0.753582 F\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 3.3885824028576415,
"density_atomic": 0.11516086285285013,
"volume": 69.46804497481244,
"volume_molar": 5.22932931450414,
"formula_full": "Li3 V1 O2 F2",
"formula_reduced": "Li3V(OF)2",
"formula_anonymous": "AB2C2D3",
"energy_above_hull": 1.260343970625,
"spacegroup": 65
},
{
"id": "jvasp-48337",
"created_at": "2022-09-04T14:35:47.636254Z",
"updated_at": "2022-09-04T14:35:47.636284Z",
"structure_string": "Li2 Mn4 O4 F6\n1.0\n3.770927 -0.000833 0.002661\n-1.884215 4.809833 -0.072340\n-0.007566 -0.254889 10.385426\nLi Mn O F\n2 4 4 6\ndirect\n0.135885 0.274362 0.043149 Li\n0.863365 0.729265 0.956234 Li\n0.139321 0.281247 0.452116 Mn\n0.178888 0.360317 0.756270 Mn\n0.820365 0.643323 0.243117 Mn\n0.859887 0.722389 0.547272 Mn\n0.048546 0.099658 0.610770 O\n0.680203 0.363007 0.442497 O\n0.319013 0.640632 0.556896 O\n0.950675 0.903979 0.388618 O\n0.033781 0.070223 0.878456 F\n0.696708 0.395975 0.084527 F\n0.235485 0.473560 0.277602 F\n0.763752 0.530082 0.721788 F\n0.302542 0.607653 0.914863 F\n0.965583 0.933416 0.120932 F\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.630280763951114,
"density_atomic": 0.08497913595089311,
"volume": 188.28150958425746,
"volume_molar": 7.086610957635546,
"formula_full": "Li2 Mn4 O4 F6",
"formula_reduced": "LiMn2O2F3",
"formula_anonymous": "AB2C2D3",
"energy_above_hull": 1.6814565412823277,
"spacegroup": 12
},
{
"id": "jvasp-98071",
"created_at": "2022-09-04T14:35:54.048326Z",
"updated_at": "2022-09-04T14:35:54.048352Z",
"structure_string": "Zn16 Te8 Br16 O24\n1.0\n7.718891 -0.000000 0.000000\n-0.000000 10.596583 0.000000\n0.000000 0.000000 16.069833\nZn Te Br O\n16 8 16 24\ndirect\n0.401822 0.236824 0.977266 Zn\n0.098178 0.736824 0.022734 Zn\n0.160411 0.491920 0.608867 Zn\n0.901822 0.236824 0.522734 Zn\n0.098178 0.763175 0.477266 Zn\n0.339589 0.508080 0.108867 Zn\n0.160411 0.008080 0.891133 Zn\n0.839589 0.991919 0.108867 Zn\n0.901822 0.263175 0.977266 Zn\n0.839589 0.508080 0.391133 Zn\n0.401822 0.263175 0.522734 Zn\n0.598178 0.763175 0.022734 Zn\n0.660411 0.008080 0.608867 Zn\n0.660411 0.491920 0.891133 Zn\n0.339589 0.991919 0.391133 Zn\n0.598178 0.736824 0.477266 Zn\n0.710018 0.027934 0.904784 Te\n0.210018 0.027934 0.595216 Te\n0.789982 0.527934 0.095216 Te\n0.289982 0.972065 0.095216 Te\n0.710018 0.472066 0.595216 Te\n0.289982 0.527934 0.404784 Te\n0.789982 0.972065 0.404784 Te\n0.210018 0.472066 0.904784 Te\n0.650441 0.914245 0.214307 Br\n0.557832 0.790798 0.630867 Br\n0.057832 0.790798 0.869133 Br\n0.849559 0.085755 0.714307 Br\n0.442168 0.209201 0.369133 Br\n0.849559 0.414245 0.785693 Br\n0.349559 0.085755 0.785693 Br\n0.942168 0.209201 0.130867 Br\n0.650441 0.585754 0.285693 Br\n0.057832 0.709201 0.630867 Br\n0.442168 0.290798 0.130867 Br\n0.150441 0.914245 0.285693 Br\n0.557832 0.709201 0.869133 Br\n0.150441 0.585754 0.214307 Br\n0.942168 0.290798 0.369133 Br\n0.349559 0.414245 0.714307 Br\n0.940854 0.411546 0.577739 O\n0.559145 0.588453 0.077739 O\n0.059145 0.911546 0.077739 O\n0.808660 0.057576 0.511476 O\n0.853544 0.690213 0.054286 O\n0.059145 0.588453 0.422261 O\n0.146455 0.309787 0.945714 O\n0.308660 0.057576 0.988523 O\n0.808660 0.442424 0.988523 O\n0.308660 0.442424 0.511476 O\n0.646455 0.309787 0.554286 O\n0.559145 0.911546 0.422261 O\n0.146455 0.190213 0.554286 O\n0.440855 0.411546 0.922261 O\n0.353544 0.809786 0.054286 O\n0.191340 0.557575 0.011477 O\n0.440855 0.088454 0.577739 O\n0.191340 0.942424 0.488523 O\n0.691340 0.557575 0.488523 O\n0.646455 0.190213 0.945714 O\n0.353544 0.690213 0.445714 O\n0.853544 0.809786 0.445714 O\n0.691340 0.942424 0.011477 O\n0.940854 0.088454 0.922261 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Zn",
"Te",
"Br",
"O"
],
"chemical_system": "Br-O-Te-Zn",
"density": 4.711962016803473,
"density_atomic": 0.04869090627345415,
"volume": 1314.4138176555616,
"volume_molar": 12.368101604391821,
"formula_full": "Zn16 Te8 Br16 O24",
"formula_reduced": "Zn2TeBr2O3",
"formula_anonymous": "AB2C2D3",
"energy_above_hull": 0.5524096595833333,
"spacegroup": 56
},
{
"id": "jvasp-108063",
"created_at": "2022-09-04T14:35:51.429392Z",
"updated_at": "2022-09-04T14:35:51.429420Z",
"structure_string": "Ti1 Al2 Cr3 C2\n1.0\n2.898999 0.000000 0.000000\n-1.449499 2.510607 0.000000\n0.000000 0.000000 12.871456\nTi Al Cr C\n1 2 3 2\ndirect\n0.666667 0.333334 0.584230 Ti\n0.666667 0.333334 0.245744 Al\n0.333334 0.666667 0.763031 Al\n0.333334 0.666667 0.407979 Cr\n0.333334 0.666667 0.085281 Cr\n0.666667 0.333334 0.922118 Cr\n0.000000 0.000000 0.488045 C\n0.000000 0.000000 0.003574 C\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Ti",
"Al",
"Cr",
"C"
],
"chemical_system": "Al-C-Cr-Ti",
"density": 4.995706402331811,
"density_atomic": 0.0853956030188688,
"volume": 93.68163836529546,
"volume_molar": 7.052050160790319,
"formula_full": "Ti1 Al2 Cr3 C2",
"formula_reduced": "TiAl2Cr3C2",
"formula_anonymous": "AB2C2D3",
"energy_above_hull": 4.854659516666667,
"spacegroup": 156
},
{
"id": "jvasp-92252",
"created_at": "2022-09-04T14:35:59.678227Z",
"updated_at": "2022-09-04T14:35:59.678256Z",
"structure_string": "Li3 Mn1 O2 F2\n1.0\n-0.000003 1.988879 1.988880\n-4.397091 0.029130 -4.006885\n-4.397091 -4.006883 0.029130\nLi Mn O F\n3 1 2 2\ndirect\n0.000132 0.500598 0.000537 Li\n0.000149 0.500564 0.500564 Li\n0.000131 0.000537 0.500598 Li\n0.000274 0.000639 0.000644 Mn\n0.500338 0.772490 0.228847 O\n0.500337 0.228848 0.772489 O\n0.525904 0.263463 0.263463 F\n0.474674 0.737846 0.737846 F\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "F-Li-Mn-O",
"density": 3.428629825543681,
"density_atomic": 0.11332692529457322,
"volume": 70.59222668580675,
"volume_molar": 5.313954070796956,
"formula_full": "Li3 Mn1 O2 F2",
"formula_reduced": "Li3Mn(OF)2",
"formula_anonymous": "AB2C2D3",
"energy_above_hull": 1.2606481007974135,
"spacegroup": 65
},
{
"id": "jvasp-95551",
"created_at": "2022-09-04T14:35:51.400583Z",
"updated_at": "2022-09-04T14:35:51.400613Z",
"structure_string": "Ca8 C4 O12 F8\n1.0\n6.512885 -0.000000 0.000000\n0.000000 7.557026 0.000000\n0.000000 0.000000 7.685576\nCa C O F\n8 4 12 8\ndirect\n0.533138 0.838508 0.675263 Ca\n0.966861 0.838508 0.324737 Ca\n0.466861 0.661493 0.175263 Ca\n0.466861 0.161492 0.324737 Ca\n0.966861 0.338508 0.175263 Ca\n0.033138 0.161492 0.675263 Ca\n0.533138 0.338508 0.824737 Ca\n0.033138 0.661493 0.824737 Ca\n0.749999 0.470868 0.500000 C\n0.250000 0.029133 0.000000 C\n0.250000 0.529133 0.500000 C\n0.749999 0.970868 0.000000 C\n0.822415 0.554626 0.367344 O\n0.322416 0.445375 0.367344 O\n0.177584 0.445375 0.632657 O\n0.822415 0.054626 0.132656 O\n0.322416 0.945375 0.132656 O\n0.677583 0.054626 0.867344 O\n0.677583 0.554626 0.632657 O\n0.749999 0.298162 0.500000 O\n0.250000 0.701838 0.500000 O\n0.749999 0.798163 0.000000 O\n0.250000 0.201838 0.000000 O\n0.177584 0.945375 0.867344 O\n0.602983 0.378609 0.120232 F\n0.102983 0.121391 0.379769 F\n0.897016 0.378609 0.879769 F\n0.397017 0.621391 0.879769 F\n0.602983 0.878609 0.379769 F\n0.102983 0.621391 0.120232 F\n0.397017 0.121391 0.620232 F\n0.897016 0.878609 0.620232 F\n",
"nsites": 32,
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"elements": [
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],
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"density": 3.12840307960347,
"density_atomic": 0.08459588353336596,
"volume": 378.2689968286541,
"volume_molar": 7.1187160751442145,
"formula_full": "Ca8 C4 O12 F8",
"formula_reduced": "Ca2CO3F2",
"formula_anonymous": "AB2C2D3",
"energy_above_hull": 1.3782027381250002,
"spacegroup": 60
},
{
"id": "jvasp-96978",
"created_at": "2022-09-04T14:36:54.095066Z",
"updated_at": "2022-09-04T14:36:54.095097Z",
"structure_string": "K8 V4 O8 F12\n1.0\n5.659324 0.000000 0.000000\n-0.000000 7.303742 0.000000\n0.000000 0.000000 11.376050\nK V O F\n8 4 8 12\ndirect\n0.749999 0.812627 0.589413 K\n0.250000 0.187373 0.410587 K\n0.749999 0.312627 0.910587 K\n0.250000 0.687373 0.089413 K\n0.749999 0.526665 0.284984 K\n0.250000 0.473334 0.715016 K\n0.749999 0.026666 0.215016 K\n0.250000 0.973334 0.784984 K\n0.749999 0.796533 0.928779 V\n0.749999 0.296533 0.571220 V\n0.250000 0.703467 0.428779 V\n0.250000 0.203467 0.071220 V\n0.019709 0.327179 0.114395 O\n0.519709 0.672821 0.885605 O\n0.980290 0.172821 0.614395 O\n0.019709 0.827179 0.385605 O\n0.519709 0.172821 0.614395 O\n0.480290 0.327179 0.114395 O\n0.980290 0.672821 0.885605 O\n0.480290 0.827179 0.385605 O\n0.749999 0.468154 0.694961 F\n0.250000 0.031846 0.194961 F\n0.749999 0.968154 0.805039 F\n0.500000 0.000000 0.000000 F\n0.250000 0.275527 0.909314 F\n0.500000 0.500000 0.500000 F\n0.749999 0.224473 0.409314 F\n0.250000 0.775526 0.590686 F\n0.000000 0.000000 0.000000 F\n0.250000 0.531846 0.305039 F\n0.000000 0.500000 0.500000 F\n0.749999 0.724473 0.090686 F\n",
"nsites": 32,
"nelements": 4,
"elements": [
"K",
"V",
"O",
"F"
],
"chemical_system": "F-K-O-V",
"density": 3.081251969469336,
"density_atomic": 0.06805319260006472,
"volume": 470.2204081454008,
"volume_molar": 8.849167143988295,
"formula_full": "K8 V4 O8 F12",
"formula_reduced": "K2VO2F3",
"formula_anonymous": "AB2C2D3",
"energy_above_hull": 0.6449960059375,
"spacegroup": 62
}
]
}