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{
"id": "jvasp-47051",
"created_at": "2022-09-04T14:35:41.813283Z",
"updated_at": "2022-09-04T14:35:41.813312Z",
"structure_string": "Li3 Nb4 V1 O12\n1.0\n5.152476 0.002970 -0.006837\n-0.017511 5.619601 -0.025959\n-0.013319 -0.782419 7.566809\nLi Nb V O\n3 4 1 12\ndirect\n0.507674 0.937753 0.783398 Li\n0.996092 0.446572 0.782292 Li\n0.500491 0.936371 0.278332 Li\n0.010153 0.007231 0.998438 Nb\n0.493739 0.512396 0.491805 Nb\n0.996172 0.004556 0.504725 Nb\n0.507081 0.504003 0.986154 Nb\n0.998548 0.390303 0.303347 V\n0.697674 0.219577 0.909131 O\n0.830698 0.348641 0.548483 O\n0.175008 0.360472 0.061989 O\n0.649261 0.535199 0.235883 O\n0.363555 0.532877 0.737080 O\n0.139495 0.034177 0.741592 O\n0.174092 0.702803 0.405313 O\n0.324907 0.850368 0.049903 O\n0.854083 0.047084 0.240603 O\n0.306742 0.205337 0.406287 O\n0.805270 0.721306 0.917397 O\n0.669273 0.843771 0.547441 O\n",
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{
"id": "jvasp-50363",
"created_at": "2022-09-04T14:35:45.727259Z",
"updated_at": "2022-09-04T14:35:45.727290Z",
"structure_string": "Li10 Bi2 S8\n1.0\n5.660617 0.000000 0.000000\n0.000000 7.749389 0.000000\n0.000000 0.000000 9.232272\nLi Bi S\n10 2 8\ndirect\n0.243810 0.734761 0.704019 Li\n0.756191 0.765240 0.795981 Li\n0.233009 0.500000 0.000000 Li\n0.756191 0.234761 0.204019 Li\n0.756191 0.765240 0.204019 Li\n0.756191 0.234761 0.795981 Li\n0.243810 0.734761 0.295981 Li\n0.766992 0.000000 0.500000 Li\n0.243810 0.265240 0.704019 Li\n0.243810 0.265240 0.295981 Li\n0.819678 0.500000 0.500000 Bi\n0.180323 0.000000 0.000000 Bi\n0.486263 0.250128 0.000000 S\n0.987775 0.500000 0.784947 S\n0.513737 0.750128 0.500000 S\n0.513737 0.249872 0.500000 S\n0.987775 0.500000 0.215052 S\n0.012225 0.000000 0.284948 S\n0.486263 0.749872 0.000000 S\n0.012225 0.000000 0.715052 S\n",
"nsites": 20,
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"density_atomic": 0.04938444430749047,
"volume": 404.9858266192228,
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"formula_full": "Li10 Bi2 S8",
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"spacegroup": 59
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{
"id": "jvasp-98475",
"created_at": "2022-09-04T14:35:47.204228Z",
"updated_at": "2022-09-04T14:35:47.204246Z",
"structure_string": "Ca2 Mn2 Si4 O12\n1.0\n5.196130 -0.021263 0.999014\n1.186152 6.622948 0.601187\n-0.023994 0.025241 6.755043\nCa Mn Si O\n2 2 4 12\ndirect\n0.750001 0.302589 0.697411 Ca\n0.250000 0.697411 0.302588 Ca\n0.250000 0.095700 0.904300 Mn\n0.749999 0.904301 0.095699 Mn\n0.734105 0.805628 0.619746 Si\n0.765895 0.380255 0.194371 Si\n0.234106 0.619746 0.805628 Si\n0.265895 0.194371 0.380255 Si\n0.152404 0.786536 0.973542 O\n0.347598 0.026459 0.213464 O\n0.509603 0.326487 0.372450 O\n0.668563 0.608621 0.117800 O\n0.831435 0.882202 0.391380 O\n0.331436 0.391380 0.882201 O\n0.168564 0.117800 0.608620 O\n0.009602 0.372451 0.326487 O\n0.490398 0.673515 0.627549 O\n-0.009603 0.627550 0.673515 O\n0.847597 0.213465 0.026459 O\n0.652403 0.973542 0.786535 O\n",
"nsites": 20,
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"elements": [
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"chemical_system": "Ca-Mn-O-Si",
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"density_atomic": 0.08593039798754981,
"volume": 232.7465072708931,
"volume_molar": 7.008161140918409,
"formula_full": "Ca2 Mn2 Si4 O12",
"formula_reduced": "CaMn(SiO3)2",
"formula_anonymous": "ABC2D6",
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"spacegroup": 15
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{
"id": "jvasp-97658",
"created_at": "2022-09-04T14:35:46.563608Z",
"updated_at": "2022-09-04T14:35:46.563634Z",
"structure_string": "Pb8 O12\n1.0\n5.763583 -0.798734 0.000462\n-0.969994 6.708040 -0.000085\n-0.000498 -0.000195 8.226025\nPb O\n8 12\ndirect\n-0.000001 0.000011 0.250000 Pb\n0.537649 0.140789 0.500007 Pb\n0.000007 0.500003 0.749992 Pb\n0.462356 0.859194 0.000011 Pb\n0.462345 0.359198 -0.000020 Pb\n-0.000017 -0.000007 0.750009 Pb\n-0.000002 0.500005 0.250002 Pb\n0.537641 0.640806 0.499987 Pb\n0.256463 0.811950 0.288940 O\n0.256461 0.311949 0.288954 O\n0.743540 0.688048 0.788952 O\n0.256457 0.311925 0.711055 O\n0.743547 0.688065 0.211059 O\n0.256454 0.811941 0.711050 O\n-0.155145 0.961677 0.500003 O\n0.743534 0.188055 0.788945 O\n0.155157 0.538332 -0.000003 O\n0.844859 0.461671 0.499999 O\n0.743542 0.188055 0.211053 O\n0.155150 0.038331 0.000001 O\n",
"nsites": 20,
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"elements": [
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],
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"density_atomic": 0.06417163781514315,
"volume": 311.66416630370657,
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"formula_full": "Pb8 O12",
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"formula_anonymous": "A2B3",
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"spacegroup": 63
},
{
"id": "jvasp-43622",
"created_at": "2022-09-04T14:35:43.951540Z",
"updated_at": "2022-09-04T14:35:43.951551Z",
"structure_string": "Al4 Fe4 O12\n1.0\n4.857429 0.000000 0.000000\n-0.000000 5.116886 0.000000\n0.000000 0.000000 7.351298\nAl Fe O\n4 4 12\ndirect\n0.000000 0.500000 0.000000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.000000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.024807 0.945166 0.750000 Fe\n0.475193 0.445165 0.750000 Fe\n0.524808 0.554835 0.250000 Fe\n0.975193 0.054835 0.250000 Fe\n0.808904 0.804794 0.071639 O\n0.691097 0.304794 0.428361 O\n0.691097 0.304794 0.071639 O\n0.638219 0.057893 0.750000 O\n0.361781 0.942108 0.250000 O\n0.191097 0.195207 0.571640 O\n0.308904 0.695207 0.928361 O\n0.191097 0.195207 0.928361 O\n0.808904 0.804794 0.428361 O\n0.138219 0.442107 0.250000 O\n0.308904 0.695207 0.571640 O\n0.861781 0.557894 0.750000 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 4.755790703830712,
"density_atomic": 0.10945957683520803,
"volume": 182.71585345254994,
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"formula_full": "Al4 Fe4 O12",
"formula_reduced": "AlFeO3",
"formula_anonymous": "ABC3",
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"spacegroup": 62
},
{
"id": "jvasp-42269",
"created_at": "2022-09-04T14:35:47.295460Z",
"updated_at": "2022-09-04T14:35:47.295470Z",
"structure_string": "Li4 Fe4 F12\n1.0\n5.492570 4.454295 0.074820\n-5.492570 4.454295 -0.074820\n-1.961722 0.000000 5.048208\nLi Fe F\n4 4 12\ndirect\n0.207148 0.616723 0.817609 Li\n0.383276 0.792851 0.317609 Li\n0.616723 0.207148 0.682391 Li\n0.792851 0.383276 0.182391 Li\n0.079233 0.079233 0.750000 Fe\n0.715845 0.715844 0.750000 Fe\n0.284154 0.284154 0.250000 Fe\n0.920766 0.920766 0.250000 Fe\n0.865417 0.659068 0.143207 F\n0.574695 0.287537 0.316685 F\n0.340931 0.134582 0.643207 F\n0.712462 0.425304 0.816686 F\n0.287537 0.574695 0.183315 F\n0.205289 0.981545 0.171220 F\n0.425304 0.712462 0.683315 F\n0.134582 0.340931 0.856794 F\n0.794710 0.018453 0.828781 F\n0.018454 0.794710 0.671220 F\n0.659068 0.865417 0.356793 F\n0.981546 0.205289 0.328780 F\n",
"nsites": 20,
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],
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"density": 3.20393058868071,
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"volume": 248.321706703771,
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"formula_full": "Li4 Fe4 F12",
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},
{
"id": "jvasp-96987",
"created_at": "2022-09-04T14:35:45.693751Z",
"updated_at": "2022-09-04T14:35:45.693782Z",
"structure_string": "K4 Cd4 Cl12\n1.0\n4.022288 -0.000000 0.000000\n-0.000000 8.735516 0.000000\n0.000000 0.000000 14.543784\nK Cd Cl\n4 4 12\ndirect\n0.750000 0.576439 0.176692 K\n0.250000 0.423562 0.823307 K\n0.750000 0.076439 0.323307 K\n0.250000 0.923562 0.676692 K\n0.250000 0.172238 0.056820 Cd\n0.250000 0.672238 0.443180 Cd\n0.750000 0.327762 0.556820 Cd\n0.750000 0.827763 0.943180 Cd\n0.750000 0.202593 0.714100 Cl\n0.250000 0.797408 0.285900 Cl\n0.750000 0.476533 0.395295 Cl\n0.750000 0.338352 0.989677 Cl\n0.250000 0.661648 0.010323 Cl\n0.750000 0.838352 0.510323 Cl\n0.250000 0.161648 0.489677 Cl\n0.250000 0.023467 0.895295 Cl\n0.750000 0.976533 0.104705 Cl\n0.250000 0.523468 0.604705 Cl\n0.250000 0.297408 0.214100 Cl\n0.750000 0.702593 0.785899 Cl\n",
"nsites": 20,
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],
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"volume": 511.02146507034774,
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},
{
"id": "jvasp-43535",
"created_at": "2022-09-04T14:35:43.415502Z",
"updated_at": "2022-09-04T14:35:43.415534Z",
"structure_string": "Na10 Co2 O8\n1.0\n5.889199 0.000000 0.000000\n0.000000 6.049138 0.000000\n0.000000 0.000000 7.603227\nNa Co O\n10 2 8\ndirect\n0.929812 0.065491 0.315735 Na\n0.247532 0.386286 0.199013 Na\n0.247532 0.386286 0.800988 Na\n0.429812 0.934509 0.184265 Na\n0.429812 0.934509 0.815735 Na\n0.249570 0.670344 0.500000 Na\n0.747532 0.613715 0.300987 Na\n0.747532 0.613715 0.699013 Na\n0.929812 0.065491 0.684265 Na\n0.749570 0.329657 0.000000 Na\n0.996171 0.823537 0.000000 Co\n0.496171 0.176464 0.500000 Co\n0.102980 0.729212 0.776804 O\n0.686087 0.745896 0.000000 O\n0.599567 0.871731 0.500000 O\n0.602980 0.270788 0.276804 O\n0.602980 0.270788 0.723196 O\n0.186087 0.254104 0.500000 O\n0.099567 0.128270 0.000000 O\n0.102980 0.729212 0.223196 O\n",
"nsites": 20,
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],
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"volume": 270.86174921097614,
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"formula_full": "Na10 Co2 O8",
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"spacegroup": 31
},
{
"id": "jvasp-98529",
"created_at": "2022-09-04T14:35:43.919884Z",
"updated_at": "2022-09-04T14:35:43.919907Z",
"structure_string": "Na4 Co4 F12\n1.0\n5.370070 0.000000 0.000000\n-0.000000 5.617744 0.000000\n0.000000 0.000000 7.738977\nNa Co F\n4 4 12\ndirect\n0.018894 0.936553 0.750000 Na\n0.518894 0.563446 0.250000 Na\n0.481106 0.436553 0.750000 Na\n0.981106 0.063447 0.250000 Na\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.612666 0.040796 0.750000 F\n0.112666 0.459204 0.250000 F\n0.693063 0.302081 0.057900 F\n0.193063 0.197919 0.942100 F\n0.806937 0.802080 0.442100 F\n0.193063 0.197919 0.557900 F\n0.306937 0.697919 0.942100 F\n0.806937 0.802080 0.057900 F\n0.387334 0.959203 0.250000 F\n0.693063 0.302081 0.442100 F\n0.306937 0.697919 0.557900 F\n0.887334 0.540796 0.750000 F\n",
"nsites": 20,
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],
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"formula_full": "Na4 Co4 F12",
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"spacegroup": 62
},
{
"id": "jvasp-95548",
"created_at": "2022-09-04T14:35:44.990378Z",
"updated_at": "2022-09-04T14:35:44.990402Z",
"structure_string": "Li2 In2 Si4 O12\n1.0\n5.254523 0.001684 1.400176\n1.659342 6.512644 0.515847\n0.002765 -0.022189 6.740442\nLi In Si O\n2 2 4 12\ndirect\n0.749999 0.238646 0.761354 Li\n0.250000 0.761353 0.238647 Li\n0.749999 0.891077 0.108923 In\n0.249999 0.108922 0.891078 In\n0.781690 0.781368 0.611838 Si\n0.218309 0.218630 0.388164 Si\n0.281690 0.611836 0.781370 Si\n0.718309 0.388163 0.218631 Si\n0.042592 0.623128 0.667942 O\n0.542592 0.667941 0.623129 O\n0.164609 0.793728 0.959565 O\n0.124773 0.131467 0.617532 O\n0.835389 0.206271 0.040436 O\n0.957407 0.376871 0.332059 O\n0.335389 0.040435 0.206272 O\n0.875225 0.868531 0.382469 O\n0.624773 0.617531 0.131468 O\n0.375225 0.382468 0.868533 O\n0.457407 0.332058 0.376872 O\n0.664609 0.959564 0.793729 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "In-Li-O-Si",
"density": 3.944579666536189,
"density_atomic": 0.0867196955062526,
"volume": 230.62811606110836,
"volume_molar": 6.9443748906680565,
"formula_full": "Li2 In2 Si4 O12",
"formula_reduced": "LiIn(SiO3)2",
"formula_anonymous": "ABC2D6",
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"spacegroup": 15
},
{
"id": "jvasp-48320",
"created_at": "2022-09-04T14:35:45.288995Z",
"updated_at": "2022-09-04T14:35:45.289024Z",
"structure_string": "Mn6 O4 F10\n1.0\n6.314213 0.007312 -0.007919\n-0.008272 7.021848 -0.005295\n-3.143422 -3.507496 6.925786\nMn O F\n6 4 10\ndirect\n0.110403 0.109405 0.216426 Mn\n0.502025 0.000951 0.499714 Mn\n0.002035 0.000978 0.499723 Mn\n0.502073 0.500966 0.499751 Mn\n0.002064 0.500990 0.499750 Mn\n0.893680 0.892603 0.783040 Mn\n0.979337 0.200843 0.399400 O\n0.424398 0.200805 0.399363 O\n0.024751 0.801131 0.600069 O\n0.579689 0.801126 0.600101 O\n0.854916 0.554247 0.705448 F\n0.196883 0.001018 0.999698 F\n0.807198 0.001065 -0.000235 F\n0.149236 0.447743 0.294058 F\n0.854880 0.153331 0.705387 F\n0.332519 0.118636 0.660655 F\n0.671607 0.457797 0.338821 F\n0.671556 0.883285 0.338792 F\n0.332520 0.544144 0.660670 F\n0.149147 0.848627 0.294037 F\n",
"nsites": 20,
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"elements": [
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],
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"density": 3.15896527244281,
"density_atomic": 0.0651933199487645,
"volume": 306.7798973225788,
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"formula_full": "Mn6 O4 F10",
"formula_reduced": "Mn3O2F5",
"formula_anonymous": "A2B3C5",
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"spacegroup": 71
},
{
"id": "jvasp-48917",
"created_at": "2022-09-04T14:35:46.722409Z",
"updated_at": "2022-09-04T14:35:46.722420Z",
"structure_string": "Li1 Mn7 O9 F3\n1.0\n4.286152 2.474611 3.356852\n-4.286152 2.474612 3.356852\n0.000000 -4.949223 3.356852\nLi Mn O F\n1 7 9 3\ndirect\n0.535232 0.535232 0.535232 Li\n0.084089 0.754695 0.548581 Mn\n0.419418 0.942281 0.240333 Mn\n0.240333 0.419418 0.942281 Mn\n0.981508 0.981508 0.981508 Mn\n0.754695 0.548581 0.084089 Mn\n0.548581 0.084089 0.754695 Mn\n0.942281 0.240333 0.419418 Mn\n0.872409 0.058069 0.689815 O\n0.959204 0.300950 0.089003 O\n0.849037 0.573350 0.407932 O\n0.300950 0.089003 0.959204 O\n0.058069 0.689815 0.872408 O\n0.689815 0.872409 0.058069 O\n0.407932 0.849037 0.573350 O\n0.089003 0.959204 0.300950 O\n0.573350 0.407933 0.849037 O\n0.389621 0.583758 0.220707 F\n0.220707 0.389621 0.583758 F\n0.583758 0.220707 0.389621 F\n",
"nsites": 20,
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"elements": [
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],
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"density": 4.60550549493669,
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"volume": 213.627933639018,
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"formula_full": "Li1 Mn7 O9 F3",
"formula_reduced": "LiMn7(O3F)3",
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}
]
}