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{
"count": 55712,
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"results": [
{
"id": "jvasp-45302",
"created_at": "2022-09-04T14:38:18.723091Z",
"updated_at": "2022-09-04T14:38:18.723110Z",
"structure_string": "Mg4 Se4 O12\n1.0\n5.049728 0.000000 0.000000\n-0.000000 5.926685 0.000000\n0.000000 0.000000 7.700414\nMg Se O\n4 4 12\ndirect\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.982398 0.017647 0.250000 Se\n0.482398 0.482352 0.750000 Se\n0.517602 0.517647 0.250000 Se\n0.017602 0.982352 0.750000 Se\n0.823009 0.431083 0.750000 O\n0.323009 0.068917 0.250000 O\n0.858537 0.182052 0.077827 O\n0.358537 0.317947 0.922172 O\n0.641464 0.682052 0.422172 O\n0.358537 0.317947 0.577827 O\n0.141464 0.817947 0.922172 O\n0.641464 0.682052 0.077827 O\n0.176992 0.568916 0.250000 O\n0.858537 0.182052 0.422172 O\n0.141464 0.817947 0.577827 O\n0.676992 0.931083 0.750000 O\n",
"nsites": 20,
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"elements": [
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"chemical_system": "Mg-O-Se",
"density": 4.359618295579769,
"density_atomic": 0.08678328583860966,
"volume": 230.45912362887339,
"volume_molar": 6.939286409596588,
"formula_full": "Mg4 Se4 O12",
"formula_reduced": "MgSeO3",
"formula_anonymous": "ABC3",
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"spacegroup": 62
},
{
"id": "jvasp-44658",
"created_at": "2022-09-04T14:38:05.793823Z",
"updated_at": "2022-09-04T14:38:05.793833Z",
"structure_string": "Al4 Co4 O12\n1.0\n6.219081 -0.047702 0.091750\n-0.495114 6.199525 -0.091750\n-0.625373 0.581879 4.939383\nAl Co O\n4 4 12\ndirect\n0.217478 0.593002 0.700576 Al\n0.406999 0.782522 0.200576 Al\n0.593002 0.217478 0.799423 Al\n0.782523 0.406998 0.299424 Al\n0.087308 0.087308 0.750000 Co\n0.260806 0.260805 0.250000 Co\n0.739195 0.739195 0.750000 Co\n0.912693 0.912692 0.250000 Co\n0.800798 0.020622 0.883646 O\n0.716916 0.451026 0.622594 O\n0.548974 0.283085 0.122594 O\n0.645443 0.869312 0.397643 O\n0.354558 0.130688 0.602356 O\n0.130688 0.354558 0.897643 O\n0.283085 0.548974 0.377405 O\n0.199203 0.979378 0.116353 O\n0.869313 0.645442 0.102356 O\n0.020622 0.800797 0.616353 O\n0.451026 0.716915 0.877405 O\n0.979379 0.199203 0.383647 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Al",
"Co",
"O"
],
"chemical_system": "Al-Co-O",
"density": 4.657364429601921,
"density_atomic": 0.10472216320475124,
"volume": 190.98153999069226,
"volume_molar": 5.750588581927589,
"formula_full": "Al4 Co4 O12",
"formula_reduced": "AlCoO3",
"formula_anonymous": "ABC3",
"energy_above_hull": 2.1711328400000003,
"spacegroup": 15
},
{
"id": "jvasp-36948",
"created_at": "2022-09-04T14:38:19.785029Z",
"updated_at": "2022-09-04T14:38:19.785051Z",
"structure_string": "Rb4 Ca4 Br12\n1.0\n4.355302 -0.000000 0.000000\n0.000000 9.504092 0.000000\n0.000000 0.000000 15.952080\nRb Ca Br\n4 4 12\ndirect\n0.750000 0.077579 0.323767 Rb\n0.250000 0.922420 0.676233 Rb\n0.750000 0.577579 0.176233 Rb\n0.250000 0.422420 0.823767 Rb\n0.250000 0.169089 0.057635 Ca\n0.750000 0.830910 0.942365 Ca\n0.250000 0.669090 0.442365 Ca\n0.750000 0.330910 0.557635 Ca\n0.750000 0.701458 0.784843 Br\n0.250000 0.298541 0.215157 Br\n0.750000 0.476567 0.395177 Br\n0.250000 0.523433 0.604823 Br\n0.750000 0.976567 0.104823 Br\n0.250000 0.663672 0.008420 Br\n0.250000 0.163671 0.491580 Br\n0.750000 0.836328 0.508420 Br\n0.250000 0.798541 0.284843 Br\n0.750000 0.336329 0.991580 Br\n0.250000 0.023433 0.895177 Br\n0.750000 0.201458 0.715157 Br\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Rb",
"Ca",
"Br"
],
"chemical_system": "Br-Ca-Rb",
"density": 3.674196358846967,
"density_atomic": 0.0302889187588908,
"volume": 660.3074926248181,
"volume_molar": 19.88232332734658,
"formula_full": "Rb4 Ca4 Br12",
"formula_reduced": "RbCaBr3",
"formula_anonymous": "ABC3",
"energy_above_hull": 0.0,
"spacegroup": 62
},
{
"id": "jvasp-13380",
"created_at": "2022-09-04T14:38:03.957618Z",
"updated_at": "2022-09-04T14:38:03.957634Z",
"structure_string": "Rb8 Cd4 O8\n1.0\n6.353186 -0.000000 0.000000\n0.000000 6.390913 0.000000\n0.000000 0.000000 10.565179\nRb Cd O\n8 4 8\ndirect\n0.396637 0.107719 0.344220 Rb\n0.603364 0.392280 0.844220 Rb\n0.896637 0.892280 0.344220 Rb\n0.103363 0.607719 0.844220 Rb\n0.603364 0.892280 0.655781 Rb\n0.396637 0.607719 0.155780 Rb\n0.896637 0.392280 0.155780 Rb\n0.103363 0.107719 0.655781 Rb\n0.250000 0.040259 0.000000 Cd\n0.750000 0.959741 0.000000 Cd\n0.250000 0.540258 0.500000 Cd\n0.750000 0.459741 0.500000 Cd\n0.519038 0.190660 0.096451 O\n0.019037 0.809340 0.096451 O\n0.519038 0.690660 0.403549 O\n0.480963 0.309340 0.596451 O\n0.480963 0.809340 0.903549 O\n0.980963 0.190660 0.903549 O\n0.019037 0.309340 0.403549 O\n0.980963 0.690660 0.596451 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Rb",
"Cd",
"O"
],
"chemical_system": "Cd-O-Rb",
"density": 4.882747359821973,
"density_atomic": 0.04662283310066976,
"volume": 428.974360198473,
"volume_molar": 12.916719897730728,
"formula_full": "Rb8 Cd4 O8",
"formula_reduced": "Rb2CdO2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 0.0,
"spacegroup": 60
},
{
"id": "jvasp-44753",
"created_at": "2022-09-04T14:38:12.578706Z",
"updated_at": "2022-09-04T14:38:12.578725Z",
"structure_string": "Li5 Mn2 V3 O10\n1.0\n4.948334 0.017368 -0.057490\n-1.036444 4.916303 -0.030476\n-1.810784 -2.492769 7.201900\nLi Mn V O\n5 2 3 10\ndirect\n0.213079 0.928005 0.419593 Li\n0.389379 0.284391 0.766339 Li\n0.500000 0.500000 0.500000 Li\n0.610621 0.715608 0.233661 Li\n0.786922 0.071995 0.580406 Li\n0.108471 0.697505 0.687942 Mn\n0.891530 0.302495 0.312058 Mn\n0.259539 0.080349 0.087301 V\n0.000000 0.500000 -0.000000 V\n0.740461 0.919650 0.912698 V\n0.659568 0.285937 0.055872 O\n0.059744 0.122519 0.846738 O\n0.340432 0.714062 0.944128 O\n0.134728 0.300139 0.536541 O\n0.233343 0.465922 0.233355 O\n0.460350 0.908246 0.671262 O\n0.539651 0.091754 0.328738 O\n0.766658 0.534077 0.766644 O\n0.865273 0.699861 0.463459 O\n0.940256 0.877480 0.153261 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Mn",
"V",
"O"
],
"chemical_system": "Li-Mn-O-V",
"density": 4.35763527740829,
"density_atomic": 0.11474559052561961,
"volume": 174.29863673527862,
"volume_molar": 5.248254623479773,
"formula_full": "Li5 Mn2 V3 O10",
"formula_reduced": "Li5Mn2V3O10",
"formula_anonymous": "A2B3C5D10",
"energy_above_hull": 2.994666104137931,
"spacegroup": 2
},
{
"id": "jvasp-44917",
"created_at": "2022-09-04T14:38:07.928839Z",
"updated_at": "2022-09-04T14:38:07.928856Z",
"structure_string": "Li4 Ti2 Ni4 O10\n1.0\n4.360422 -2.548406 0.008766\n1.488072 -0.848502 4.790685\n-1.503145 -7.575719 0.032272\nLi Ti Ni O\n4 2 4 10\ndirect\n0.199513 0.999984 0.600975 Li\n0.301003 0.500004 0.397997 Li\n0.800652 0.000003 0.398688 Li\n0.495684 0.500008 0.008620 Li\n0.394885 -0.000001 0.210238 Ti\n0.696222 0.499990 0.607577 Ti\n0.604960 0.000005 0.790071 Ni\n0.897710 0.500002 0.204578 Ni\n0.102565 0.500002 0.794858 Ni\n0.000356 1.000000 0.999286 Ni\n0.936514 0.735854 0.601365 O\n0.053711 0.249287 0.398943 O\n0.361258 0.743681 0.789940 O\n0.462119 0.264150 0.601364 O\n0.161900 0.766381 0.197529 O\n0.249283 0.243363 0.005788 O\n0.848809 0.256310 0.789937 O\n0.640566 0.233630 0.197528 O\n0.547344 0.750720 0.398941 O\n0.744925 0.756639 0.005788 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O-Ti",
"density": 4.876016753852587,
"density_atomic": 0.11331664401405822,
"volume": 176.49657889196553,
"volume_molar": 5.314436208729306,
"formula_full": "Li4 Ti2 Ni4 O10",
"formula_reduced": "Li2TiNi2O5",
"formula_anonymous": "AB2C2D5",
"energy_above_hull": 2.121972063333333,
"spacegroup": 5
},
{
"id": "jvasp-46176",
"created_at": "2022-09-04T14:38:12.560725Z",
"updated_at": "2022-09-04T14:38:12.560751Z",
"structure_string": "Hf4 Cr4 O12\n1.0\n4.849955 -0.000000 0.000000\n0.000000 5.303188 0.000000\n0.000000 0.000000 9.202270\nHf Cr O\n4 4 12\ndirect\n0.046357 0.953677 0.750000 Hf\n0.453643 0.453677 0.750000 Hf\n0.546358 0.546324 0.250000 Hf\n0.953644 0.046323 0.250000 Hf\n0.000000 0.500000 0.000000 Cr\n0.000000 0.500000 0.500000 Cr\n0.500000 0.000000 0.000000 Cr\n0.500000 0.000000 0.500000 Cr\n0.788947 0.779717 0.100701 O\n0.711054 0.279717 0.399299 O\n0.711054 0.279717 0.100701 O\n0.685644 0.130471 0.750000 O\n0.314357 0.869529 0.250000 O\n0.211054 0.220283 0.600701 O\n0.288947 0.720284 0.600701 O\n0.211054 0.220283 0.899299 O\n0.788947 0.779717 0.399299 O\n0.185644 0.369529 0.250000 O\n0.288947 0.720284 0.899299 O\n0.814357 0.630471 0.750000 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Hf",
"Cr",
"O"
],
"chemical_system": "Cr-Hf-O",
"density": 7.815200079843473,
"density_atomic": 0.08450069710329275,
"volume": 236.6844379467333,
"volume_molar": 7.126735005083566,
"formula_full": "Hf4 Cr4 O12",
"formula_reduced": "HfCrO3",
"formula_anonymous": "ABC3",
"energy_above_hull": 3.17617218,
"spacegroup": 62
},
{
"id": "jvasp-44780",
"created_at": "2022-09-04T14:38:12.458484Z",
"updated_at": "2022-09-04T14:38:12.458505Z",
"structure_string": "Li4 Mn4 F12\n1.0\n0.000000 3.523390 -0.072376\n9.930001 0.000000 0.000000\n0.000000 -0.148651 -7.218336\nLi Mn F\n4 4 12\ndirect\n0.250000 0.520385 0.835035 Li\n0.249999 0.979615 0.335035 Li\n0.750001 0.020385 0.664966 Li\n0.750001 0.479615 0.164966 Li\n0.249851 0.221280 0.961729 Mn\n0.249851 0.278720 0.461729 Mn\n0.750149 0.721280 0.538272 Mn\n0.750149 0.778720 0.038272 Mn\n0.750486 0.651749 0.270165 F\n0.749817 0.370618 0.390964 F\n0.750486 0.848251 0.770165 F\n0.749817 0.129382 0.890964 F\n0.250183 0.870618 0.109037 F\n0.250018 0.412612 0.087434 F\n0.250184 0.629382 0.609037 F\n0.249514 0.348251 0.729836 F\n0.749982 0.587388 0.912567 F\n0.250018 0.087388 0.587434 F\n0.249514 0.151749 0.229836 F\n0.749982 0.912612 0.412567 F\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Li",
"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 3.1251157965477674,
"density_atomic": 0.07915880224839672,
"volume": 252.65667786686453,
"volume_molar": 7.607670390341174,
"formula_full": "Li4 Mn4 F12",
"formula_reduced": "LiMnF3",
"formula_anonymous": "ABC3",
"energy_above_hull": 0.4241716177758621,
"spacegroup": 62
},
{
"id": "jvasp-29422",
"created_at": "2022-09-04T14:38:19.614783Z",
"updated_at": "2022-09-04T14:38:19.614803Z",
"structure_string": "In4 Ga2 Bi2 S12\n1.0\n3.835349 0.000000 0.000000\n0.000000 10.064049 -5.028107\n0.000000 -0.064537 12.400570\nIn Ga Bi S\n4 2 2 12\ndirect\n0.250000 0.738697 0.777238 In\n0.750000 0.261303 0.222761 In\n0.750000 0.051157 0.644874 In\n0.250000 0.948843 0.355126 In\n0.250000 0.170042 0.908109 Ga\n0.750000 0.829958 0.091891 Ga\n0.750000 0.403604 0.608959 Bi\n0.250000 0.596395 0.391041 Bi\n0.750000 0.843400 0.432117 S\n0.250000 0.139655 0.076864 S\n0.750000 0.860344 0.923135 S\n0.250000 0.358445 0.396645 S\n0.250000 0.960756 0.735290 S\n0.250000 0.156600 0.567883 S\n0.250000 0.733904 0.128584 S\n0.750000 0.641554 0.603355 S\n0.250000 0.508706 0.779415 S\n0.750000 0.039244 0.264709 S\n0.750000 0.266096 0.871416 S\n0.750000 0.491294 0.220584 S\n",
"nsites": 20,
"nelements": 4,
"elements": [
"In",
"Ga",
"Bi",
"S"
],
"chemical_system": "Bi-Ga-In-S",
"density": 4.874621001773815,
"density_atomic": 0.04189299583331143,
"volume": 477.4067741437794,
"volume_molar": 14.375053968356841,
"formula_full": "In4 Ga2 Bi2 S12",
"formula_reduced": "In2GaBiS6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 1.2384396565,
"spacegroup": 11
},
{
"id": "jvasp-44243",
"created_at": "2022-09-04T14:38:12.405583Z",
"updated_at": "2022-09-04T14:38:12.405614Z",
"structure_string": "Li10 Mn2 O8\n1.0\n4.955113 0.000000 0.000000\n0.000000 5.070989 0.000000\n0.000000 0.000000 7.272756\nLi Mn O\n10 2 8\ndirect\n0.939804 0.078544 0.325685 Li\n0.275051 0.418569 0.815154 Li\n0.275051 0.418569 0.184846 Li\n0.439805 0.921456 0.825685 Li\n0.439805 0.921456 0.174315 Li\n0.229955 0.667953 0.500000 Li\n0.775051 0.581432 0.315154 Li\n0.775051 0.581432 0.684847 Li\n0.939804 0.078544 0.674316 Li\n0.729955 0.332047 0.000000 Li\n0.981228 0.845818 0.000000 Mn\n0.481228 0.154182 0.500000 Mn\n0.099899 0.756895 0.758691 O\n0.631663 0.700332 0.000000 O\n0.619691 0.809465 0.500000 O\n0.599899 0.243105 0.258690 O\n0.599899 0.243105 0.741310 O\n0.131664 0.299668 0.500000 O\n0.119691 0.190535 0.000000 O\n0.099899 0.756895 0.241310 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 2.792157846194959,
"density_atomic": 0.10944218295708989,
"volume": 182.74489287043556,
"volume_molar": 5.502577340184417,
"formula_full": "Li10 Mn2 O8",
"formula_reduced": "Li5MnO4",
"formula_anonymous": "AB4C5",
"energy_above_hull": 1.8797831241379308,
"spacegroup": 31
},
{
"id": "jvasp-46809",
"created_at": "2022-09-04T14:38:07.321188Z",
"updated_at": "2022-09-04T14:38:07.321215Z",
"structure_string": "Li2 Mn2 Si4 O12\n1.0\n6.591473 0.048008 -0.014331\n-0.691946 6.555230 0.014331\n-1.420654 1.269255 4.943292\nLi Mn Si O\n2 2 4 12\ndirect\n0.241550 0.241550 0.250000 Li\n0.758449 0.758451 0.750000 Li\n0.104632 0.104633 0.750000 Mn\n0.895367 0.895368 0.250000 Mn\n0.208730 0.610230 0.759066 Si\n0.389771 0.791270 0.259066 Si\n0.610229 0.208731 0.740934 Si\n0.791270 0.389771 0.240934 Si\n0.797793 0.029429 0.863979 O\n0.659759 0.370914 0.468450 O\n0.626242 0.887422 0.345181 O\n0.629087 0.340242 0.968450 O\n0.370913 0.659759 0.031550 O\n0.112578 0.373758 0.845181 O\n0.340241 0.629087 0.531549 O\n0.202206 0.970572 0.136021 O\n0.887421 0.626243 0.154818 O\n0.029428 0.797794 0.636021 O\n0.373757 0.112579 0.654818 O\n0.970572 0.202207 0.363979 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Si",
"O"
],
"chemical_system": "Li-Mn-O-Si",
"density": 3.3293397818015933,
"density_atomic": 0.09367010421876265,
"volume": 213.51529569446006,
"volume_molar": 6.429095825425303,
"formula_full": "Li2 Mn2 Si4 O12",
"formula_reduced": "LiMn(SiO3)2",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.819555544137931,
"spacegroup": 15
},
{
"id": "jvasp-55672",
"created_at": "2022-09-04T14:38:12.345196Z",
"updated_at": "2022-09-04T14:38:12.345223Z",
"structure_string": "Nb4 Se4 Br12\n1.0\n0.000000 6.611256 0.092565\n6.942064 0.000000 0.000000\n0.000000 -1.846377 -12.505570\nNb Se Br\n4 4 12\ndirect\n0.071675 0.642351 0.149587 Nb\n0.928326 0.642351 0.350412 Nb\n0.928325 0.357648 0.850412 Nb\n0.071674 0.357648 0.649587 Nb\n0.166051 0.083500 0.800305 Se\n0.166051 0.916500 0.300305 Se\n0.833949 0.916500 0.199694 Se\n0.833949 0.083500 0.699694 Se\n0.158372 0.687796 0.543881 Br\n0.158372 0.312204 0.043881 Br\n0.257294 0.564803 0.807365 Br\n0.742706 0.564803 0.692634 Br\n0.742707 0.435196 0.192634 Br\n0.634493 0.799097 0.426688 Br\n0.365507 0.200903 0.573312 Br\n0.634493 0.200903 0.926688 Br\n0.841628 0.687796 0.956119 Br\n0.365507 0.799097 0.073312 Br\n0.257294 0.435196 0.307365 Br\n0.841628 0.312204 0.456119 Br\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Nb",
"Se",
"Br"
],
"chemical_system": "Br-Nb-Se",
"density": 4.772921156650841,
"density_atomic": 0.0349182615613415,
"volume": 572.7662004268358,
"volume_molar": 17.246393407703888,
"formula_full": "Nb4 Se4 Br12",
"formula_reduced": "NbSeBr3",
"formula_anonymous": "ABC3",
"energy_above_hull": 1.241267016333333,
"spacegroup": 13
}
]
}