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{
"id": "jvasp-117116",
"created_at": "2022-09-04T14:38:46.648163Z",
"updated_at": "2022-09-04T14:38:46.648187Z",
"structure_string": "Cu4 Sn4 Pd8\n1.0\n3.990236 -0.000000 0.000000\n0.000000 7.948920 0.000000\n0.000000 0.000000 7.992991\nCu Sn Pd\n4 4 8\ndirect\n0.000000 0.000000 0.000000 Cu\n-0.000000 0.500000 0.500000 Cu\n0.500000 0.243252 0.500000 Cu\n0.500000 0.756748 0.500000 Cu\n-0.000000 0.250072 0.751829 Sn\n-0.000000 0.749928 0.248171 Sn\n-0.000000 0.250072 0.248171 Sn\n-0.000000 0.749928 0.751829 Sn\n-0.000000 0.500000 -0.000000 Pd\n0.500000 0.000000 0.748618 Pd\n0.500000 0.000000 0.251382 Pd\n0.500000 0.248020 -0.000000 Pd\n0.500000 0.751980 -0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n0.500000 0.500000 0.725525 Pd\n0.500000 0.500000 0.274475 Pd\n",
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{
"id": "jvasp-117117",
"created_at": "2022-09-04T14:38:48.181272Z",
"updated_at": "2022-09-04T14:38:48.181303Z",
"structure_string": "Er7 Co1 I12\n1.0\n9.102943 -0.006092 -2.758172\n-3.716111 8.309881 -2.758172\n-0.003952 -0.006092 9.511627\nEr Co I\n7 1 12\ndirect\n0.500000 0.500000 0.500000 Er\n0.289642 0.092381 0.023404 Er\n0.023404 0.289642 0.092381 Er\n0.092381 0.023404 0.289642 Er\n0.710358 0.907619 0.976597 Er\n0.976596 0.710359 0.907620 Er\n0.907619 0.976597 0.710359 Er\n0.000000 0.000000 0.000000 Co\n0.675825 0.230704 0.072570 I\n0.769296 0.927430 0.324176 I\n0.927430 0.324175 0.769297 I\n0.324175 0.769296 0.927431 I\n0.842290 0.609722 0.530202 I\n0.390278 0.469798 0.157710 I\n0.530202 0.842290 0.609722 I\n0.157710 0.390278 0.469798 I\n0.072570 0.675825 0.230704 I\n0.469798 0.157710 0.390279 I\n0.609722 0.530202 0.842291 I\n0.230704 0.072570 0.675825 I\n",
"nsites": 20,
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"elements": [
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],
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"density": 6.357341698043365,
"density_atomic": 0.027817197466528932,
"volume": 718.9796895990338,
"volume_molar": 21.648984471732447,
"formula_full": "Er7 Co1 I12",
"formula_reduced": "Er7CoI12",
"formula_anonymous": "AB7C12",
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"spacegroup": 148
},
{
"id": "jvasp-117118",
"created_at": "2022-09-04T14:38:47.994439Z",
"updated_at": "2022-09-04T14:38:47.994467Z",
"structure_string": "Ti4 Ge4 S12\n1.0\n3.491169 -0.000000 0.000000\n0.000000 9.029578 0.000000\n-0.000000 -0.000000 13.261621\nTi Ge S\n4 4 12\ndirect\n0.750000 0.346551 0.954294 Ti\n0.750000 0.846551 0.545706 Ti\n0.250000 0.653449 0.045706 Ti\n0.250000 0.153449 0.454294 Ti\n0.250000 0.068069 0.839705 Ge\n0.250000 0.568069 0.660295 Ge\n0.750000 0.931932 0.160295 Ge\n0.750000 0.431932 0.339705 Ge\n0.250000 0.678047 0.487887 S\n0.250000 0.178047 0.012113 S\n0.250000 0.264405 0.286168 S\n0.250000 0.764405 0.213832 S\n0.750000 0.735596 0.713832 S\n0.250000 0.013350 0.609198 S\n0.750000 0.986650 0.390802 S\n0.750000 0.486650 0.109198 S\n0.750000 0.821953 0.987887 S\n0.250000 0.513351 0.890802 S\n0.750000 0.235596 0.786168 S\n0.750000 0.321953 0.512113 S\n",
"nsites": 20,
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"elements": [
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"Ge",
"S"
],
"chemical_system": "Ge-S-Ti",
"density": 3.4430003723947986,
"density_atomic": 0.047840428068174734,
"volume": 418.0564599359168,
"volume_molar": 12.587974236806959,
"formula_full": "Ti4 Ge4 S12",
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"formula_anonymous": "ABC3",
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"spacegroup": 62
},
{
"id": "jvasp-117119",
"created_at": "2022-09-04T14:38:50.654210Z",
"updated_at": "2022-09-04T14:38:50.654228Z",
"structure_string": "Sr12 Hg4\n1.0\n7.378806 -0.000000 0.000000\n0.000000 8.472345 0.000000\n-0.000000 -0.000000 10.881500\nSr Hg\n12 4\ndirect\n0.337666 0.679260 0.062078 Sr\n0.162334 0.179260 0.437922 Sr\n0.662334 0.320740 0.562078 Sr\n0.837666 0.820741 0.937922 Sr\n0.662334 0.320740 0.937922 Sr\n0.837666 0.820741 0.562078 Sr\n0.337666 0.679260 0.437922 Sr\n0.162334 0.179260 0.062078 Sr\n0.863037 0.530972 0.250000 Sr\n0.636963 0.030972 0.250000 Sr\n0.136963 0.469028 0.750000 Sr\n0.363037 0.969028 0.750000 Sr\n0.052909 0.881363 0.250000 Hg\n0.447091 0.381362 0.250000 Hg\n0.947092 0.118638 0.750000 Hg\n0.552909 0.618638 0.750000 Hg\n",
"nsites": 16,
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"elements": [
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"density": 4.525155257815449,
"density_atomic": 0.02352022607214252,
"volume": 680.2655701915419,
"volume_molar": 25.604093861719534,
"formula_full": "Sr12 Hg4",
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"spacegroup": 62
},
{
"id": "jvasp-117120",
"created_at": "2022-09-04T14:38:50.684107Z",
"updated_at": "2022-09-04T14:38:50.684135Z",
"structure_string": "Sm12 Ni4\n1.0\n6.368646 -0.000000 0.000000\n0.000000 6.918319 0.000000\n-0.000000 0.000000 9.763288\nSm Ni\n12 4\ndirect\n0.325887 0.178564 0.565543 Sm\n0.174114 0.678564 0.934457 Sm\n0.674114 0.821436 0.065543 Sm\n0.825887 0.321436 0.434457 Sm\n0.674114 0.821436 0.434457 Sm\n0.825887 0.321436 0.065543 Sm\n0.325887 0.178564 0.934457 Sm\n0.174114 0.678564 0.565543 Sm\n0.855783 0.032021 0.750000 Sm\n0.644218 0.532021 0.750000 Sm\n0.144217 0.967979 0.250000 Sm\n0.355783 0.467979 0.250000 Sm\n0.066041 0.387328 0.750000 Ni\n0.433959 0.887328 0.750000 Ni\n0.933959 0.612672 0.250000 Ni\n0.566042 0.112672 0.250000 Ni\n",
"nsites": 16,
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"elements": [
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"density": 7.871227519899943,
"density_atomic": 0.03719428286780295,
"volume": 430.1736386978527,
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"formula_full": "Sm12 Ni4",
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"spacegroup": 62
},
{
"id": "jvasp-117121",
"created_at": "2022-09-04T14:38:45.535462Z",
"updated_at": "2022-09-04T14:38:45.535485Z",
"structure_string": "Li4 H8 N4\n1.0\n3.840214 -0.000000 0.000000\n0.000000 5.243264 0.000000\n-0.000000 -0.000000 6.760284\nLi H N\n4 8 4\ndirect\n0.179968 0.665337 0.584847 Li\n0.679968 0.834662 0.415153 Li\n0.320031 0.334663 0.084847 Li\n0.820031 0.165337 0.915153 Li\n0.674090 0.542754 0.761862 H\n0.174090 -0.042754 0.238137 H\n-0.174090 0.457245 0.261863 H\n0.325909 0.042754 0.738137 H\n0.656585 0.348371 0.574684 H\n0.156586 0.151629 0.425315 H\n0.843413 0.651629 0.074685 H\n0.343414 0.848370 0.925315 H\n0.183671 0.962036 0.390219 N\n0.683670 0.537963 0.609781 N\n0.316329 0.037963 0.890218 N\n0.816328 0.462036 0.109781 N\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"H",
"N"
],
"chemical_system": "H-Li-N",
"density": 1.120538005400548,
"density_atomic": 0.1175433028784487,
"volume": 136.1200477456854,
"volume_molar": 5.123338048640239,
"formula_full": "Li4 H8 N4",
"formula_reduced": "LiH2N",
"formula_anonymous": "ABC2",
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"spacegroup": 19
},
{
"id": "jvasp-117122",
"created_at": "2022-09-04T14:38:48.022846Z",
"updated_at": "2022-09-04T14:38:48.022870Z",
"structure_string": "Si4 W2 O12\n1.0\n6.365150 0.281966 1.595605\n0.286967 6.364926 1.595605\n-0.028356 -0.028333 5.140802\nSi W O\n4 2 12\ndirect\n0.784097 0.590532 0.775901 Si\n0.409469 0.215904 0.724096 Si\n0.590531 0.784098 0.275901 Si\n0.215903 0.409469 0.224096 Si\n0.930031 0.069969 0.749999 W\n0.069969 0.930032 0.249999 W\n0.042741 0.226832 0.334846 O\n0.773169 0.957260 0.165151 O\n0.353625 0.894654 0.325294 O\n0.105347 0.646376 0.174704 O\n0.646375 0.105348 0.674704 O\n0.354538 0.374251 0.453813 O\n0.625750 0.645462 0.046185 O\n0.957259 0.773170 0.665151 O\n0.374250 0.354539 0.953813 O\n0.645462 0.625751 0.546185 O\n0.894653 0.353626 0.825293 O\n0.226831 0.042742 0.834846 O\n",
"nsites": 18,
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"elements": [
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"W",
"O"
],
"chemical_system": "O-Si-W",
"density": 5.354459576119583,
"density_atomic": 0.08636946193756094,
"volume": 208.40699474326627,
"volume_molar": 6.972534765069608,
"formula_full": "Si4 W2 O12",
"formula_reduced": "Si2WO6",
"formula_anonymous": "AB2C6",
"energy_above_hull": 3.4873698,
"spacegroup": 15
},
{
"id": "jvasp-117123",
"created_at": "2022-09-04T14:38:48.222838Z",
"updated_at": "2022-09-04T14:38:48.222866Z",
"structure_string": "Li6 Mn2 Co2 O10\n1.0\n4.880388 0.033331 -0.661065\n-1.873085 5.242385 -1.364040\n0.034026 0.002561 6.385034\nLi Mn Co O\n6 2 2 10\ndirect\n0.813042 0.597976 0.106981 Li\n0.605900 0.202978 0.696884 Li\n0.000000 -0.000000 0.500000 Li\n0.186961 0.402025 0.893018 Li\n0.394102 0.797023 0.303115 Li\n0.000001 0.500000 0.500000 Li\n0.599187 0.699234 0.699174 Mn\n0.400815 0.300767 0.300826 Mn\n0.800221 0.100693 0.101086 Co\n0.199782 0.899307 0.898913 Co\n0.103811 0.423525 0.196982 O\n0.896191 0.576475 0.803017 O\n0.684736 0.152446 0.378261 O\n0.100313 0.968480 0.189891 O\n0.324589 0.362859 0.592676 O\n0.499608 0.767791 0.986199 O\n0.675414 0.637142 0.407324 O\n0.500395 0.232209 0.013800 O\n0.899689 0.031521 0.810108 O\n0.315267 0.847554 0.621738 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.35037182296604,
"density_atomic": 0.1220289727950379,
"volume": 163.89550400946476,
"volume_molar": 4.935008975380705,
"formula_full": "Li6 Mn2 Co2 O10",
"formula_reduced": "Li3MnCoO5",
"formula_anonymous": "ABC3D5",
"energy_above_hull": 2.395280564137931,
"spacegroup": 2
},
{
"id": "jvasp-117124",
"created_at": "2022-09-04T14:38:48.066486Z",
"updated_at": "2022-09-04T14:38:48.066514Z",
"structure_string": "Li6 Mn2 Co2 O10\n1.0\n2.842634 -0.004521 0.019026\n-1.404443 6.064942 -1.180153\n-0.064321 0.010154 9.558238\nLi Mn Co O\n6 2 2 10\ndirect\n0.098079 0.196061 0.304047 Li\n0.909015 0.817604 0.701566 Li\n0.508251 0.016197 0.513670 Li\n0.286954 0.573471 0.891061 Li\n0.699849 0.399844 0.091305 Li\n0.599368 0.198470 0.793240 Li\n0.003101 0.006455 0.995533 Mn\n0.801682 0.603487 0.400945 Mn\n0.199000 0.397610 0.605695 Co\n0.398251 0.796979 0.199120 Co\n0.858534 0.717617 0.064239 O\n0.538605 0.077482 0.140938 O\n0.342277 0.684389 0.536385 O\n0.939691 0.879914 0.336113 O\n0.747538 0.494660 0.731898 O\n0.139964 0.280086 0.958296 O\n0.662499 0.324646 0.459467 O\n0.451259 0.902794 0.868995 O\n0.058214 0.116106 0.645007 O\n0.257867 0.516119 0.262486 O\n",
"nsites": 20,
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"elements": [
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"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.327331964393376,
"density_atomic": 0.12138269923742546,
"volume": 164.7681269707131,
"volume_molar": 4.961284266895933,
"formula_full": "Li6 Mn2 Co2 O10",
"formula_reduced": "Li3MnCoO5",
"formula_anonymous": "ABC3D5",
"energy_above_hull": 2.404603564137931,
"spacegroup": 8
},
{
"id": "jvasp-117125",
"created_at": "2022-09-04T14:38:50.765865Z",
"updated_at": "2022-09-04T14:38:50.765891Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n4.866194 -0.007824 1.047812\n1.432878 5.361012 1.051533\n0.019596 -0.060456 7.499927\nLi Mn Co O\n7 2 3 12\ndirect\n0.500628 0.651944 0.848802 Li\n0.507168 0.825974 0.158784 Li\n0.499373 0.348055 0.151198 Li\n0.500000 0.500000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.492833 0.174026 0.841216 Li\n0.000000 0.500000 -0.000000 Li\n-0.002234 0.827077 0.674589 Mn\n0.002235 0.172922 0.325411 Mn\n-0.003085 0.333695 0.668793 Co\n0.003087 0.666303 0.331207 Co\n0.000000 0.000000 0.000000 Co\n0.218909 0.006938 0.753459 O\n0.779409 0.660967 0.582062 O\n0.769598 0.842191 0.905113 O\n0.773330 0.318550 0.907519 O\n0.770577 0.489505 0.261360 O\n0.781091 -0.006938 0.246541 O\n0.776752 0.156553 0.577675 O\n0.226671 0.681450 0.092480 O\n0.223248 0.843447 0.422325 O\n0.220592 0.339033 0.417938 O\n0.229423 0.510495 0.738640 O\n0.230402 0.157809 0.094887 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.470437708020523,
"density_atomic": 0.12254372958375781,
"volume": 195.84845411120088,
"volume_molar": 4.914278992858551,
"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy_above_hull": 2.6897182992816093,
"spacegroup": 2
},
{
"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": [
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],
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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",
"energy_above_hull": 2.557191681527094,
"spacegroup": 12
},
{
"id": "jvasp-117127",
"created_at": "2022-09-04T14:38:48.150033Z",
"updated_at": "2022-09-04T14:38:48.150059Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n6.688860 0.000344 3.513959\n6.087900 2.770978 3.513959\n-0.012024 -0.002608 12.443362\nLi Mn Co O\n8 2 4 14\ndirect\n0.000001 -0.000000 0.500000 Li\n0.296058 0.296058 0.058961 Li\n0.573907 0.573904 0.646207 Li\n0.426095 0.426094 0.353793 Li\n0.703944 0.703941 0.941039 Li\n0.871898 0.871896 0.186324 Li\n0.128104 0.128102 0.813676 Li\n0.500000 0.500000 0.000000 Li\n0.356440 0.356438 0.715490 Mn\n0.643562 0.643560 0.284510 Mn\n0.784216 0.784213 0.572530 Co\n0.068331 0.068331 0.142717 Co\n0.931671 0.931668 0.857283 Co\n0.215786 0.215785 0.427470 Co\n0.893558 0.893557 0.021457 O\n0.955763 0.955760 0.681959 O\n0.241571 0.241570 0.258339 O\n0.526226 0.526224 0.822046 O\n0.382208 0.382207 0.546491 O\n0.667533 0.667532 0.121797 O\n0.809292 0.809290 0.406841 O\n0.106444 0.106442 0.978543 O\n0.044239 0.044239 0.318041 O\n0.332469 0.332466 0.878203 O\n0.617794 0.617792 0.453509 O\n0.473776 0.473775 0.177954 O\n0.758431 0.758429 0.741661 O\n0.190710 0.190709 0.593159 O\n",
"nsites": 28,
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"elements": [
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"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
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"density_atomic": 0.12135380894782578,
"volume": 230.73029386360813,
"volume_molar": 4.962465383010044,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy_above_hull": 2.557236681527094,
"spacegroup": 12
}
]
}