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{
"count": 55712,
"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=volume&page=4511",
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"results": [
{
"id": "jvasp-24378",
"created_at": "2022-09-04T14:37:52.942882Z",
"updated_at": "2022-09-04T14:37:52.942903Z",
"structure_string": "Ta4 S9 Br8\n1.0\n6.499067 0.000000 2.507834\n3.249533 9.065564 1.253917\n-0.014100 0.000000 9.711644\nTa S Br\n4 9 8\ndirect\n0.116778 0.816241 0.816241 Ta\n0.933019 0.183759 0.816240 Ta\n0.749260 0.183759 0.183759 Ta\n0.933019 0.816241 0.183759 Ta\n0.314231 -0.000000 0.729835 S\n0.731625 -0.000000 0.395681 S\n0.044068 0.270164 0.000000 S\n0.820757 -0.000000 -0.000000 S\n0.314231 0.729836 0.000000 S\n0.127305 0.604318 0.000000 S\n0.127305 -0.000000 0.604318 S\n0.731625 0.395681 -0.000000 S\n0.044068 -0.000000 0.270164 S\n0.586429 0.234328 0.765671 Br\n0.352100 0.234328 0.234328 Br\n0.820757 0.765671 0.765671 Br\n0.440095 0.638665 0.638665 Br\n0.586429 0.765671 0.234328 Br\n0.078760 0.361335 0.638665 Br\n0.717425 0.361335 0.361335 Br\n0.078760 0.638665 0.361335 Br\n",
"nsites": 21,
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"elements": [
"Ta",
"S",
"Br"
],
"chemical_system": "Br-S-Ta",
"density": 4.790428632887885,
"density_atomic": 0.03668068667368271,
"volume": 572.5083662369622,
"volume_molar": 16.417742703602944,
"formula_full": "Ta4 S9 Br8",
"formula_reduced": "Ta4S9Br8",
"formula_anonymous": "A4B8C9",
"energy_above_hull": 2.569584744761905,
"spacegroup": 107
},
{
"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
},
{
"id": "jvasp-98779",
"created_at": "2022-09-04T14:35:45.899290Z",
"updated_at": "2022-09-04T14:35:45.899315Z",
"structure_string": "Bi2 S8 N6 Cl8\n1.0\n7.388614 0.089729 0.455934\n2.073790 8.429700 3.595872\n0.084904 0.063123 9.254735\nBi S N Cl\n2 8 6 8\ndirect\n0.746671 0.038721 0.880703 Bi\n0.253328 0.961279 0.119297 Bi\n0.255591 0.467048 0.085442 S\n0.529348 0.345017 0.350050 S\n0.808302 0.715090 0.456267 S\n0.744408 0.532952 0.914558 S\n-0.006970 0.372305 0.351144 S\n0.191697 0.284909 0.543733 S\n0.006970 0.627695 0.648857 S\n0.470651 0.654982 0.649950 S\n0.082376 0.435456 0.186130 N\n0.449943 0.419992 0.174479 N\n0.610259 0.698274 0.517463 N\n0.917623 0.564544 0.813870 N\n0.550056 0.580008 0.825522 N\n0.389740 0.301725 0.482537 N\n0.655347 0.950692 0.673399 Cl\n0.108965 0.882752 0.873588 Cl\n0.622878 0.781293 0.114783 Cl\n0.344651 0.049307 0.326601 Cl\n0.377121 0.218707 0.885217 Cl\n0.891034 0.117248 0.126412 Cl\n0.198972 0.691359 0.337308 Cl\n0.801027 0.308640 0.662692 Cl\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Bi",
"S",
"N",
"Cl"
],
"chemical_system": "Bi-Cl-N-S",
"density": 3.02126049847103,
"density_atomic": 0.04190078578479868,
"volume": 572.7816209286232,
"volume_molar": 14.372381441554712,
"formula_full": "Bi2 S8 N6 Cl8",
"formula_reduced": "BiS4N3Cl4",
"formula_anonymous": "AB3C4D4",
"energy_above_hull": 2.46145086,
"spacegroup": 2
},
{
"id": "jvasp-14327",
"created_at": "2022-09-04T14:38:11.956768Z",
"updated_at": "2022-09-04T14:38:11.956790Z",
"structure_string": "Nb4 Se4 Br12\n1.0\n0.000000 6.611502 0.091927\n6.941678 0.000000 0.000000\n0.000000 -1.845256 -12.506862\nNb Se Br\n4 4 12\ndirect\n0.071686 0.642251 0.149592 Nb\n0.928313 0.642251 0.350408 Nb\n0.928313 0.357750 0.850407 Nb\n0.071686 0.357750 0.649592 Nb\n0.166040 0.083597 0.800281 Se\n0.166041 0.916403 0.300281 Se\n0.833959 0.916403 0.199719 Se\n0.833958 0.083597 0.699719 Se\n0.158275 0.687862 0.543843 Br\n0.158275 0.312138 0.043843 Br\n0.257237 0.564961 0.807333 Br\n0.742762 0.564961 0.692667 Br\n0.742762 0.435039 0.192667 Br\n0.634368 0.798883 0.426649 Br\n0.365631 0.201118 0.573350 Br\n0.634368 0.201118 0.926649 Br\n0.841724 0.687862 0.956157 Br\n0.365631 0.798883 0.073351 Br\n0.257237 0.435039 0.307333 Br\n0.841724 0.312138 0.456157 Br\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Nb",
"Se",
"Br"
],
"chemical_system": "Br-Nb-Se",
"density": 4.772440414805194,
"density_atomic": 0.03491474449727133,
"volume": 572.8238968371384,
"volume_molar": 17.24813068722483,
"formula_full": "Nb4 Se4 Br12",
"formula_reduced": "NbSeBr3",
"formula_anonymous": "ABC3",
"energy_above_hull": 1.241269016333333,
"spacegroup": 13
},
{
"id": "jvasp-32302",
"created_at": "2022-09-04T14:38:14.711943Z",
"updated_at": "2022-09-04T14:38:14.711962Z",
"structure_string": "Mg4 In4 Br12\n1.0\n3.969774 -0.000000 0.000000\n-0.000000 9.429380 0.000000\n0.000000 0.000000 15.307572\nMg In Br\n4 4 12\ndirect\n0.250000 0.662058 0.055423 Mg\n0.749999 0.337942 0.944577 Mg\n0.250000 0.162058 0.444577 Mg\n0.749999 0.837942 0.555423 Mg\n0.749999 0.046220 0.176278 In\n0.250000 0.953780 0.823722 In\n0.250000 0.453780 0.676278 In\n0.749999 0.546220 0.323722 In\n0.749999 0.327242 0.502788 Br\n0.749999 0.476232 0.101368 Br\n0.749999 0.827242 0.997211 Br\n0.250000 0.172758 0.002788 Br\n0.749999 0.724253 0.710617 Br\n0.250000 0.275747 0.289383 Br\n0.749999 0.224253 0.789383 Br\n0.250000 0.775747 0.210617 Br\n0.250000 0.023768 0.601368 Br\n0.749999 0.976232 0.398632 Br\n0.250000 0.523768 0.898632 Br\n0.250000 0.672758 0.497212 Br\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Mg",
"In",
"Br"
],
"chemical_system": "Br-In-Mg",
"density": 4.391409661044363,
"density_atomic": 0.034903964948819546,
"volume": 573.0008046170813,
"volume_molar": 17.253457504986606,
"formula_full": "Mg4 In4 Br12",
"formula_reduced": "MgInBr3",
"formula_anonymous": "ABC3",
"energy_above_hull": 0.0,
"spacegroup": 62
},
{
"id": "jvasp-29301",
"created_at": "2022-09-04T14:38:00.632785Z",
"updated_at": "2022-09-04T14:38:00.632801Z",
"structure_string": "Mo4 As8 O28\n1.0\n4.580831 0.000000 0.000000\n0.000000 7.623657 -1.274126\n0.000000 -0.082572 16.421834\nMo As O\n4 8 28\ndirect\n0.000757 0.164795 0.098239 Mo\n0.499242 0.664795 0.598239 Mo\n0.500757 0.335206 0.401761 Mo\n0.999241 0.835207 0.901761 Mo\n0.959537 0.677829 0.441668 As\n0.952125 0.108225 0.714674 As\n0.047874 0.891775 0.285325 As\n0.452124 0.391775 0.785325 As\n0.040464 0.322172 0.558331 As\n0.540464 0.177828 0.941668 As\n0.459536 0.822173 0.058333 As\n0.547873 0.608225 0.214675 As\n0.741443 0.427881 0.524268 O\n0.241443 0.072119 0.975732 O\n0.258557 0.572119 0.475733 O\n0.758557 0.927881 0.024267 O\n0.270641 0.838820 0.623232 O\n0.770642 0.661181 0.876767 O\n0.729357 0.161180 0.376768 O\n0.229359 0.338820 0.123232 O\n0.327635 0.174280 0.732285 O\n0.096043 0.840822 0.393837 O\n0.827635 0.325720 0.767714 O\n0.672364 0.825720 0.267714 O\n0.172366 0.674280 0.232285 O\n0.718655 0.669720 0.681874 O\n0.218655 0.830281 0.818125 O\n0.281345 0.330280 0.318125 O\n0.781344 0.169720 0.181875 O\n0.403957 0.340822 0.893838 O\n0.249960 0.221737 0.476718 O\n0.750038 0.778264 0.523281 O\n0.250040 0.721737 0.976718 O\n0.249237 0.966981 0.126152 O\n0.749237 0.533020 0.373847 O\n0.750761 0.033020 0.873847 O\n0.250763 0.466981 0.626152 O\n0.596043 0.659179 0.106163 O\n0.749961 0.278264 0.023281 O\n0.903958 0.159179 0.606162 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Mo",
"As",
"O"
],
"chemical_system": "As-Mo-O",
"density": 4.147245756894151,
"density_atomic": 0.06980649429664751,
"volume": 573.0125886284626,
"volume_molar": 8.626906164931444,
"formula_full": "Mo4 As8 O28",
"formula_reduced": "MoAs2O7",
"formula_anonymous": "AB2C7",
"energy_above_hull": 3.13873639,
"spacegroup": 14
},
{
"id": "jvasp-96910",
"created_at": "2022-09-04T14:36:34.974881Z",
"updated_at": "2022-09-04T14:36:34.974905Z",
"structure_string": "Nb12 Cu4 O32\n1.0\n5.117052 0.000000 0.000000\n0.000000 7.446139 -1.510324\n0.000000 -0.002446 15.045349\nNb Cu O\n12 4 32\ndirect\n0.740617 0.842266 0.832054 Nb\n0.751896 0.851996 0.335820 Nb\n0.251897 0.648004 0.164180 Nb\n0.248103 0.148003 0.664180 Nb\n0.748103 0.351996 0.835820 Nb\n0.247829 0.677622 0.424192 Nb\n0.240618 0.657733 0.667947 Nb\n0.752171 0.322378 0.575808 Nb\n0.252171 0.177621 0.924192 Nb\n0.759382 0.342266 0.332054 Nb\n0.259382 0.157734 0.167946 Nb\n0.747829 0.822378 0.075808 Nb\n0.754816 0.337712 0.080745 Cu\n0.745184 0.837711 0.580745 Cu\n0.245184 0.662288 0.919256 Cu\n0.254816 0.162288 0.419255 Cu\n0.421809 0.198597 0.785110 O\n0.100959 0.187479 0.039114 O\n0.399041 0.687479 0.539114 O\n0.899040 0.812521 0.960887 O\n0.078191 0.698597 0.285110 O\n0.578191 0.801403 0.214890 O\n0.921809 0.301402 0.714890 O\n0.600959 0.312521 0.460886 O\n0.575486 0.569817 0.344756 O\n0.103089 0.918827 0.655429 O\n0.075487 0.930182 0.155244 O\n0.424513 0.430182 0.655244 O\n0.924513 0.069817 0.844756 O\n0.072421 0.439980 0.400006 O\n0.572421 0.060019 0.099994 O\n0.927579 0.560019 0.599995 O\n0.427579 0.939980 0.900006 O\n0.921576 0.806536 0.454409 O\n0.421576 0.693464 0.045591 O\n0.396911 0.418827 0.155429 O\n0.078424 0.193464 0.545591 O\n0.425577 0.908203 0.401857 O\n0.925577 0.591796 0.098143 O\n0.574423 0.091796 0.598143 O\n0.074423 0.408203 0.901857 O\n0.575450 0.803103 0.716430 O\n0.075450 0.696897 0.783571 O\n0.424549 0.196897 0.283571 O\n0.924549 0.303103 0.216430 O\n0.603089 0.581173 0.844571 O\n0.578424 0.306536 0.954409 O\n0.896911 0.081173 0.344571 O\n",
"nsites": 48,
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"elements": [
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],
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"density": 5.448896113776969,
"density_atomic": 0.083734093489887,
"volume": 573.2432035679375,
"volume_molar": 7.1919817949988625,
"formula_full": "Nb12 Cu4 O32",
"formula_reduced": "Nb3CuO8",
"formula_anonymous": "AB3C8",
"energy_above_hull": 3.390900554166667,
"spacegroup": 14
},
{
"id": "jvasp-26779",
"created_at": "2022-09-04T14:38:30.673620Z",
"updated_at": "2022-09-04T14:38:30.673655Z",
"structure_string": "Os4 Cl16 O4\n1.0\n0.000000 9.211480 -0.049334\n5.555295 0.000000 0.000000\n0.000000 -3.968438 -11.182040\nOs Cl O\n4 16 4\ndirect\n0.230145 0.604681 0.968604 Os\n0.769855 0.395318 0.031395 Os\n0.769855 0.104681 0.531395 Os\n0.230145 0.895318 0.468604 Os\n0.895397 0.688561 0.162227 Cl\n0.461489 0.746299 0.586664 Cl\n0.895397 0.811438 0.662227 Cl\n0.728264 0.690469 0.890501 Cl\n0.538510 0.246299 0.913336 Cl\n0.461490 0.753700 0.086664 Cl\n0.300225 0.753060 0.314308 Cl\n0.271736 0.190469 0.609498 Cl\n0.699775 0.246939 0.685691 Cl\n0.104603 0.188561 0.337773 Cl\n0.104603 0.311438 0.837773 Cl\n0.538510 0.253700 0.413336 Cl\n0.728264 0.809530 0.390501 Cl\n0.300225 0.746939 0.814308 Cl\n0.699775 0.253060 0.185691 Cl\n0.271736 0.309530 0.109498 Cl\n0.904386 0.293058 0.514592 O\n0.904387 0.206941 0.014592 O\n0.095613 0.793058 0.985408 O\n0.095613 0.706941 0.485408 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Os",
"Cl",
"O"
],
"chemical_system": "Cl-O-Os",
"density": 4.032345451803169,
"density_atomic": 0.04186286788657262,
"volume": 573.3004261683162,
"volume_molar": 14.385399433973284,
"formula_full": "Os4 Cl16 O4",
"formula_reduced": "OsCl4O",
"formula_anonymous": "ABC4",
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"spacegroup": 14
},
{
"id": "jvasp-98363",
"created_at": "2022-09-04T14:35:56.427443Z",
"updated_at": "2022-09-04T14:35:56.427474Z",
"structure_string": "Rb12 Si4 O14\n1.0\n6.732922 0.000000 -0.127831\n0.000000 9.238938 0.000000\n-0.000197 0.000000 9.218361\nRb Si O\n12 4 14\ndirect\n0.607009 0.852700 0.091097 Rb\n0.612826 0.723005 0.723514 Rb\n0.112826 0.776995 0.223514 Rb\n0.387173 0.276995 0.276486 Rb\n0.246442 0.524689 0.952764 Rb\n0.253557 0.024689 0.547236 Rb\n0.753557 0.475311 0.047236 Rb\n0.746442 0.975311 0.452764 Rb\n0.107009 0.647300 0.591097 Rb\n0.392990 0.147300 0.908903 Rb\n0.892990 0.352700 0.408903 Rb\n0.887173 0.223005 0.776486 Rb\n0.957689 0.131738 0.124764 Si\n0.457689 0.368262 0.624764 Si\n0.042310 0.868262 0.875236 Si\n0.542310 0.631738 0.375236 Si\n0.053102 0.077634 0.280918 O\n0.446897 0.577634 0.219082 O\n0.284884 0.844706 0.868588 O\n0.215115 0.344706 0.631412 O\n0.715115 0.155295 0.131412 O\n0.784884 0.655295 0.368588 O\n0.570955 0.222341 0.565807 O\n0.929044 0.722341 0.934193 O\n0.429045 0.777659 0.434193 O\n0.946897 0.922366 0.719082 O\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.000000 O\n0.553102 0.422366 0.780918 O\n0.070955 0.277659 0.065807 O\n",
"nsites": 30,
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"elements": [
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"Si",
"O"
],
"chemical_system": "O-Rb-Si",
"density": 3.943939074411832,
"density_atomic": 0.052316909781480486,
"volume": 573.4283642765845,
"volume_molar": 11.510887751500489,
"formula_full": "Rb12 Si4 O14",
"formula_reduced": "Rb6Si2O7",
"formula_anonymous": "A2B6C7",
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"spacegroup": 14
},
{
"id": "jvasp-97709",
"created_at": "2022-09-04T14:35:54.874600Z",
"updated_at": "2022-09-04T14:35:54.874619Z",
"structure_string": "Th4 Te8 O24\n1.0\n7.230619 0.044980 0.000000\n-2.274013 6.988747 0.000000\n0.000000 0.000000 11.325364\nTh Te O\n4 8 24\ndirect\n0.740636 0.992171 0.908227 Th\n0.759365 0.507829 0.408227 Th\n0.259365 0.007829 0.091773 Th\n0.240635 0.492171 0.591772 Th\n0.264754 0.527902 0.925081 Te\n0.764754 0.027902 0.574919 Te\n0.735247 0.472098 0.074919 Te\n0.235247 0.972098 0.425081 Te\n0.245446 0.451936 0.273741 Te\n0.745446 0.951936 0.226259 Te\n0.754555 0.548065 0.726258 Te\n0.254554 0.048065 0.773741 Te\n0.821884 0.307737 0.970829 O\n0.686165 0.117689 0.718939 O\n0.813835 0.382312 0.218939 O\n0.963378 0.832077 0.408332 O\n0.536623 0.667923 0.908332 O\n0.036622 0.167923 0.591668 O\n0.463378 0.332077 0.091668 O\n0.321884 0.807737 0.529170 O\n0.178116 0.692263 0.029171 O\n0.678116 0.192263 0.470829 O\n0.426845 0.030447 0.899393 O\n0.910194 0.919686 0.098829 O\n0.573156 0.969554 0.100607 O\n0.926845 0.530447 0.600607 O\n0.089806 0.080314 0.901170 O\n0.410194 0.419686 0.401170 O\n0.186165 0.617689 0.781060 O\n0.589807 0.580315 0.598829 O\n0.356785 0.315413 0.745703 O\n0.143215 0.184588 0.245704 O\n0.643215 0.684588 0.254296 O\n0.856786 0.815413 0.754296 O\n0.073156 0.469553 0.399393 O\n0.313835 0.882312 0.281061 O\n",
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"elements": [
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"O"
],
"chemical_system": "O-Te-Th",
"density": 6.755338571252778,
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"volume_molar": 9.592980156800078,
"formula_full": "Th4 Te8 O24",
"formula_reduced": "Th(TeO3)2",
"formula_anonymous": "AB2C6",
"energy_above_hull": 2.34432357037037,
"spacegroup": 14
},
{
"id": "jvasp-98491",
"created_at": "2022-09-04T14:36:20.774214Z",
"updated_at": "2022-09-04T14:36:20.774229Z",
"structure_string": "Sn2 P2 Cl18\n1.0\n6.923251 -0.019140 -0.693271\n-1.082173 8.753604 -1.580833\n-0.008309 0.058880 9.460873\nSn P Cl\n2 2 18\ndirect\n0.381455 0.361956 0.316148 Sn\n0.618545 0.638044 0.683852 Sn\n0.047832 0.186409 0.777030 P\n0.952168 0.813591 0.222970 P\n0.625237 0.411451 0.792549 Cl\n0.158946 0.904945 0.125007 Cl\n0.841054 0.095055 0.874993 Cl\n0.741570 0.944193 0.232288 Cl\n0.258430 0.055807 0.767712 Cl\n0.059497 0.800784 0.419741 Cl\n0.940503 0.199215 0.580259 Cl\n0.150911 0.389334 0.886646 Cl\n0.849089 0.610666 0.113354 Cl\n0.724186 0.483006 0.446780 Cl\n0.483763 0.774621 0.889111 Cl\n0.516237 0.225378 0.110889 Cl\n0.960836 0.718141 0.763642 Cl\n0.039164 0.281858 0.236358 Cl\n0.583522 0.847398 0.555124 Cl\n0.416478 0.152602 0.444876 Cl\n0.374763 0.588549 0.207451 Cl\n0.275814 0.516994 0.553220 Cl\n",
"nsites": 22,
"nelements": 3,
"elements": [
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],
"chemical_system": "Cl-P-Sn",
"density": 2.713110808034437,
"density_atomic": 0.038340684982540715,
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"formula_full": "Sn2 P2 Cl18",
"formula_reduced": "SnPCl9",
"formula_anonymous": "ABC9",
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{
"id": "jvasp-23235",
"created_at": "2022-09-04T14:37:50.087905Z",
"updated_at": "2022-09-04T14:37:50.087937Z",
"structure_string": "Ba5 Nd8 Mn4 O21\n1.0\n5.572026 0.000000 1.624234\n2.786012 9.945663 0.812117\n0.002711 0.000000 10.360387\nBa Nd Mn O\n5 8 4 21\ndirect\n0.863484 0.674298 0.598733 Ba\n0.462218 0.401267 0.674298 Ba\n0.136516 0.325702 0.401267 Ba\n0.537782 0.598733 0.325702 Ba\n0.000000 0.000000 0.000000 Ba\n0.590903 0.054442 0.763753 Nd\n0.249927 0.913992 0.586155 Nd\n0.645345 0.763753 0.945558 Nd\n0.409097 0.945558 0.236247 Nd\n0.750073 0.086008 0.413845 Nd\n0.163919 0.586154 0.086008 Nd\n0.354656 0.236247 0.054442 Nd\n0.836081 0.413845 0.913992 Nd\n0.041776 0.200470 0.715978 Mn\n0.757755 0.284022 0.200469 Mn\n0.242246 0.715978 0.799531 Mn\n0.958224 0.799530 0.284022 Mn\n0.029030 0.603987 0.337953 O\n0.970971 0.396013 0.662048 O\n0.091668 0.872463 0.408003 O\n0.366983 0.662047 0.603987 O\n0.499671 0.591997 0.872464 O\n0.964133 0.408002 0.127536 O\n0.372134 0.127536 0.591997 O\n0.908332 0.127536 0.591997 O\n0.500329 0.408002 0.127536 O\n0.035867 0.591997 0.872464 O\n0.627866 0.872463 0.408003 O\n0.939014 0.858735 0.773812 O\n0.712826 0.226188 0.858736 O\n0.797750 0.773811 0.141264 O\n0.571561 0.141264 0.226188 O\n0.060986 0.141264 0.226189 O\n0.287174 0.773811 0.141265 O\n0.202250 0.226188 0.858736 O\n0.428439 0.858735 0.773812 O\n0.500000 -0.000000 -0.000000 O\n0.633017 0.337952 0.396013 O\n",
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"elements": [
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],
"chemical_system": "Ba-Mn-Nd-O",
"density": 6.931105003716537,
"density_atomic": 0.06619022726292599,
"volume": 574.1028784967519,
"volume_molar": 9.098232486917414,
"formula_full": "Ba5 Nd8 Mn4 O21",
"formula_reduced": "Ba5Nd8Mn4O21",
"formula_anonymous": "A4B5C8D21",
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"spacegroup": 87
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}