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{
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"results": [
{
"id": "jvasp-111652",
"created_at": "2022-09-04T14:38:37.600989Z",
"updated_at": "2022-09-04T14:38:37.601008Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n4.837271 -0.088768 -0.879872\n-2.354428 4.303460 0.361565\n0.061331 0.173679 9.580088\nLi Mn Co O\n7 2 3 12\ndirect\n0.755954 0.990543 0.267183 Li\n0.583873 0.658678 0.732592 Li\n0.433127 0.348903 0.267566 Li\n0.074723 0.658503 0.267412 Li\n0.915885 0.349095 0.732429 Li\n0.234712 0.990735 0.732824 Li\n0.833578 0.667133 0.500001 Li\n0.000573 0.001172 0.000005 Mn\n0.499953 -0.000105 0.500000 Mn\n0.333585 0.667195 0.000003 Co\n0.166450 0.332896 0.499999 Co\n0.666628 0.333284 -0.000008 Co\n0.630759 0.000534 0.892837 O\n0.036312 0.333347 0.107514 O\n0.870037 0.018605 0.615231 O\n0.703676 0.667387 0.109435 O\n0.369827 0.000649 0.107160 O\n0.225557 0.668597 0.614758 O\n0.520086 0.312674 0.614820 O\n0.443006 0.668507 0.385236 O\n0.296929 0.333235 0.892486 O\n0.148542 0.018520 0.384776 O\n0.792556 0.312588 0.385183 O\n0.963654 0.667324 0.890566 O\n",
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"elements": [
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],
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"volume": 197.71278673455737,
"volume_molar": 4.961059299030689,
"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
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"spacegroup": 5
},
{
"id": "jvasp-112763",
"created_at": "2022-09-04T14:38:42.189140Z",
"updated_at": "2022-09-04T14:38:42.189166Z",
"structure_string": "Li6 Mn2 Co2 O10\n1.0\n2.819639 0.000246 -0.390061\n-0.106164 5.706650 -0.764320\n-0.019924 0.003127 10.241615\nLi Mn Co O\n6 2 2 10\ndirect\n0.600016 0.300002 0.199994 Li\n0.600019 0.800001 0.199995 Li\n0.007424 0.510753 0.014628 Li\n0.192606 0.089252 0.385378 Li\n0.398706 0.696929 0.797425 Li\n0.801176 0.903045 0.602584 Li\n0.196781 0.602488 0.393609 Mn\n0.003184 0.997521 0.006389 Mn\n0.399914 0.200727 0.799785 Co\n0.800119 0.399272 0.600214 Co\n0.702088 0.827008 0.404201 O\n0.495675 0.228309 0.991327 O\n0.704338 0.371701 0.408674 O\n0.092259 0.048398 0.184531 O\n0.107734 0.551609 0.215471 O\n0.895456 0.423325 0.790868 O\n0.304589 0.176673 0.609132 O\n0.296972 0.625554 0.593938 O\n0.903060 0.974445 0.806064 O\n0.497916 0.772998 -0.004199 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.327611820281554,
"density_atomic": 0.12139054926219457,
"volume": 164.75747182592843,
"volume_molar": 4.960963432987376,
"formula_full": "Li6 Mn2 Co2 O10",
"formula_reduced": "Li3MnCoO5",
"formula_anonymous": "ABC3D5",
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"spacegroup": 12
},
{
"id": "jvasp-105695",
"created_at": "2022-09-04T14:36:17.730356Z",
"updated_at": "2022-09-04T14:36:17.730384Z",
"structure_string": "Li2 Fe1 Co1 O4\n1.0\n3.640821 -0.038005 -3.432223\n-0.703846 3.572342 -3.432223\n0.031582 0.038005 5.003472\nLi Fe Co O\n2 1 1 4\ndirect\n0.249999 0.750000 0.500000 Li\n0.499999 0.499999 -0.000001 Li\n0.000000 0.000000 0.000000 Fe\n0.749999 0.250000 0.499999 Co\n0.515762 0.015763 0.500000 O\n0.229885 0.229885 -0.000000 O\n0.984236 0.484237 0.499999 O\n0.770114 0.770114 -0.000001 O\n",
"nsites": 8,
"nelements": 4,
"elements": [
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"Fe",
"Co",
"O"
],
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"density": 4.854514346579323,
"density_atomic": 0.12139480253739206,
"volume": 65.9006797060841,
"volume_molar": 4.960789617121423,
"formula_full": "Li2 Fe1 Co1 O4",
"formula_reduced": "Li2FeCoO4",
"formula_anonymous": "ABC2D4",
"energy_above_hull": 2.3778900499999995,
"spacegroup": 119
},
{
"id": "jvasp-94274",
"created_at": "2022-09-04T14:36:36.665119Z",
"updated_at": "2022-09-04T14:36:36.665145Z",
"structure_string": "Li2 Ni2 O4\n1.0\n0.000000 3.993122 -0.000000\n1.996560 -1.996560 4.132530\n3.993122 0.000000 0.000000\nLi Ni O\n2 2 4\ndirect\n0.250000 0.500000 0.250000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Ni\n0.750000 0.500000 0.750000 Ni\n0.770905 0.541810 0.229095 O\n0.229095 0.458190 0.770905 O\n0.520905 0.041810 0.979094 O\n0.979094 0.958190 0.520905 O\n",
"nsites": 8,
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"elements": [
"Li",
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],
"chemical_system": "Li-Ni-O",
"density": 4.920796936045013,
"density_atomic": 0.12140842176833523,
"volume": 65.89328716639734,
"volume_molar": 4.960233130689328,
"formula_full": "Li2 Ni2 O4",
"formula_reduced": "LiNiO2",
"formula_anonymous": "ABC2",
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"spacegroup": 141
},
{
"id": "jvasp-101941",
"created_at": "2022-09-04T14:36:41.851187Z",
"updated_at": "2022-09-04T14:36:41.851217Z",
"structure_string": "Hf1 H8 C6 O4\n1.0\n3.795290 0.225357 0.301908\n1.106159 4.462977 0.713282\n-0.150046 0.450414 9.430099\nHf H C O\n1 8 6 4\ndirect\n0.039709 0.828442 0.309015 Hf\n0.790853 0.202884 0.917210 H\n0.318279 0.322248 0.881951 H\n0.810209 0.741046 0.853943 H\n0.327179 0.881678 0.856399 H\n0.066097 0.331564 0.673150 H\n0.678801 0.220565 0.647186 H\n0.261407 0.722314 0.635896 H\n0.606277 0.899352 0.603278 H\n0.538183 0.393019 0.922315 C\n0.558828 0.694235 0.827480 C\n0.544521 0.695548 0.665215 C\n0.891348 0.442974 0.455105 C\n0.801031 0.409234 0.616312 C\n0.444394 0.400665 0.079747 C\n0.209888 0.641861 0.113289 O\n-0.016015 0.156516 0.415420 O\n0.591424 0.656079 0.362979 O\n0.580668 0.157847 0.171994 O\n",
"nsites": 19,
"nelements": 4,
"elements": [
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"H",
"C",
"O"
],
"chemical_system": "C-H-Hf-O",
"density": 3.423359752527477,
"density_atomic": 0.12141491974724253,
"volume": 156.4881815147064,
"volume_molar": 4.959967665042063,
"formula_full": "Hf1 H8 C6 O4",
"formula_reduced": "HfH8(C3O2)2",
"formula_anonymous": "AB4C6D8",
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"spacegroup": 1
},
{
"id": "jvasp-117126",
"created_at": "2022-09-04T14:38:50.780919Z",
"updated_at": "2022-09-04T14:38:50.780953Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n8.721282 -0.033527 3.954861\n8.269782 2.769945 3.954861\n0.087032 0.014017 9.478349\nLi Mn Co O\n8 2 4 14\ndirect\n0.500001 0.499999 -0.000000 Li\n0.210717 0.210716 0.150777 Li\n0.934005 0.934001 0.292505 Li\n0.627871 0.627869 0.439131 Li\n0.372130 0.372129 0.560869 Li\n0.065996 0.065997 0.707495 Li\n0.789284 0.789282 0.849223 Li\n-0.000001 0.000001 0.500000 Li\n0.143711 0.143713 0.929042 Mn\n0.856290 0.856285 0.070958 Mn\n0.714396 0.714394 0.641789 Co\n0.429826 0.429826 0.780742 Co\n0.570175 0.570173 0.219258 Co\n0.285605 0.285605 0.358211 Co\n0.955951 0.955948 0.897335 O\n0.613911 0.613910 0.825782 O\n0.324948 0.324949 0.970937 O\n0.044050 0.044050 0.102665 O\n0.756950 0.756947 0.251980 O\n0.470410 0.470408 0.377861 O\n0.187855 0.187855 0.537398 O\n0.896363 0.896360 0.691887 O\n0.386089 0.386088 0.174218 O\n0.103638 0.103638 0.308113 O\n0.812146 0.812143 0.462602 O\n0.529591 0.529590 0.622139 O\n0.243051 0.243052 0.748020 O\n0.675053 0.675049 0.029063 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
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"density": 4.501305311994116,
"density_atomic": 0.12141661659628102,
"volume": 230.6109393008538,
"volume_molar": 4.959898347376991,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
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"spacegroup": 12
},
{
"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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"O",
"F"
],
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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",
"energy_above_hull": 1.155272308125,
"spacegroup": 13
},
{
"id": "jvasp-101937",
"created_at": "2022-09-04T14:36:39.147011Z",
"updated_at": "2022-09-04T14:36:39.147020Z",
"structure_string": "Zr1 H8 C6 O4\n1.0\n3.752143 0.189639 0.303630\n0.964420 4.501384 0.737851\n-0.199060 0.445405 9.417465\nZr H C O\n1 8 6 4\ndirect\n0.040181 0.845017 0.303936 Zr\n0.793818 0.207648 0.922546 H\n0.329667 0.311064 0.876293 H\n0.824053 0.740306 0.858088 H\n0.342157 0.872416 0.857847 H\n0.070692 0.335562 0.672287 H\n0.668989 0.229010 0.649129 H\n0.277170 0.728247 0.634014 H\n0.641459 0.896190 0.605693 H\n0.539875 0.390237 0.922573 C\n0.571391 0.690903 0.829309 C\n0.561854 0.696703 0.666067 C\n0.883020 0.451259 0.454610 C\n0.803440 0.414150 0.616959 C\n0.417631 0.392244 0.078146 C\n0.195405 0.629230 0.110785 O\n-0.030841 0.169260 0.413791 O\n0.591759 0.656399 0.366391 O\n0.521367 0.142201 0.169419 O\n",
"nsites": 19,
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"elements": [
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],
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"density_atomic": 0.12142235915417349,
"volume": 156.47859366556327,
"volume_molar": 4.9596637735835065,
"formula_full": "Zr1 H8 C6 O4",
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"formula_anonymous": "AB4C6D8",
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},
{
"id": "jvasp-47561",
"created_at": "2022-09-04T14:36:37.544555Z",
"updated_at": "2022-09-04T14:36:37.544575Z",
"structure_string": "Li3 Mn1 Co2 O6\n1.0\n5.764866 -2.735751 -0.001436\n0.000000 -1.488377 2.433395\n-3.331815 -3.975739 -2.431746\nLi Mn Co O\n3 1 2 6\ndirect\n0.993482 0.003257 0.503278 Li\n0.333334 0.333331 0.833333 Li\n0.673186 0.663405 0.163388 Li\n0.333334 0.333332 0.333333 Mn\n-0.000020 0.000009 0.999110 Co\n0.666689 0.666654 0.667557 Co\n0.013881 0.493059 0.235890 O\n0.342729 0.828634 0.570477 O\n0.682009 0.158994 0.900230 O\n0.323940 0.838029 0.096191 O\n0.652788 0.173604 0.430777 O\n0.984660 0.507667 0.766438 O\n",
"nsites": 12,
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"elements": [
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],
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"density": 4.86649346188655,
"density_atomic": 0.12142664423414574,
"volume": 98.8250978661695,
"volume_molar": 4.959488749757068,
"formula_full": "Li3 Mn1 Co2 O6",
"formula_reduced": "Li3Mn(CoO3)2",
"formula_anonymous": "AB2C3D6",
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"spacegroup": 12
},
{
"id": "jvasp-115627",
"created_at": "2022-09-04T14:38:47.562765Z",
"updated_at": "2022-09-04T14:38:47.562791Z",
"structure_string": "Be2 C2\n1.0\n3.035380 -0.057797 -0.611428\n-0.030956 -3.093874 0.138953\n0.853786 1.374445 -3.738441\nBe C\n2 2\ndirect\n0.980768 0.044057 0.924286 Be\n0.480544 0.543942 0.924375 Be\n0.330930 0.193639 0.223527 C\n0.130326 0.394278 0.625090 C\n",
"nsites": 4,
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"elements": [
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],
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"density": 2.1196304545845073,
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"volume": 32.939059521453146,
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"formula_full": "Be2 C2",
"formula_reduced": "BeC",
"formula_anonymous": "AB",
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"spacegroup": 139
},
{
"id": "jvasp-112280",
"created_at": "2022-09-04T14:38:26.122536Z",
"updated_at": "2022-09-04T14:38:26.122561Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n2.821930 -0.040748 0.267358\n-0.000828 4.864060 0.737525\n0.067410 0.208889 14.436653\nLi Mn Co O\n7 2 3 12\ndirect\n0.091030 0.418528 0.817339 Li\n0.743228 0.762733 0.514699 Li\n0.412113 0.079397 0.175876 Li\n0.595904 0.909154 0.807534 Li\n0.246717 0.252837 0.507681 Li\n0.912089 0.579320 0.175917 Li\n0.168327 0.833515 0.663607 Li\n-0.000463 -0.004152 0.001162 Mn\n0.499601 0.496489 0.001032 Mn\n0.332082 0.669414 0.335112 Co\n0.831969 0.169044 0.335334 Co\n0.668263 0.334432 0.663776 Co\n0.797543 0.470026 0.403741 O\n0.536194 0.197709 0.928373 O\n0.205390 0.526247 0.590011 O\n0.869327 0.872079 0.261105 O\n0.036688 0.699146 0.927394 O\n0.707042 0.069751 0.586462 O\n0.369244 0.371232 0.261277 O\n0.628588 0.599157 0.742826 O\n0.296994 0.968090 0.404812 O\n0.960923 0.292627 0.077847 O\n0.130331 0.141127 0.739126 O\n0.460864 0.792098 0.077959 O\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Co-Li-Mn-O",
"density": 4.430070129080204,
"density_atomic": 0.12143717268693799,
"volume": 197.6330597046376,
"volume_molar": 4.959058768211714,
"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy_above_hull": 2.693440799281609,
"spacegroup": 8
},
{
"id": "jvasp-78922",
"created_at": "2022-09-04T14:36:46.501490Z",
"updated_at": "2022-09-04T14:36:46.501525Z",
"structure_string": "Li2 H1 N1\n1.0\n3.635047 -0.042257 -0.029881\n1.780928 3.084658 -0.000000\n1.780928 1.028220 2.908244\nLi H N\n2 1 1\ndirect\n0.151520 0.282827 0.282827 Li\n0.760307 0.746565 0.746564 Li\n0.732780 0.089073 0.089074 H\n0.076399 0.974535 0.974533 N\n",
"nsites": 4,
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"elements": [
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"H",
"N"
],
"chemical_system": "H-Li-N",
"density": 1.4567939948874382,
"density_atomic": 0.12143998054537333,
"volume": 32.93808169300134,
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"formula_full": "Li2 H1 N1",
"formula_reduced": "Li2HN",
"formula_anonymous": "ABC2",
"energy_above_hull": 2.1457883125,
"spacegroup": 160
}
]
}