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{
"id": "jvasp-113110",
"created_at": "2022-09-04T14:38:47.175311Z",
"updated_at": "2022-09-04T14:38:47.175339Z",
"structure_string": "Cr4 Fe2 Se2 S6\n1.0\n6.086377 -0.041692 -3.480346\n-2.056908 5.737444 -3.465458\n-0.000077 0.041692 7.011191\nCr Fe Se S\n4 2 2 6\ndirect\n0.246495 0.495523 0.750972 Cr\n0.744551 0.495523 0.249027 Cr\n0.748043 0.486284 0.738238 Cr\n0.748044 0.009804 0.261760 Cr\n0.396562 0.896562 0.499999 Fe\n0.117138 0.117138 -0.000000 Fe\n0.997870 0.752714 0.245155 Se\n0.507559 0.752714 0.754843 Se\n0.503585 0.736608 0.233023 S\n0.503585 0.270562 0.766976 S\n0.513017 0.252614 0.260402 S\n0.992212 0.252614 0.739597 S\n0.990668 0.259878 0.269210 S\n0.990667 0.721456 0.730788 S\n",
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"density": 4.53341904439461,
"density_atomic": 0.05704795912618427,
"volume": 245.40755207444718,
"volume_molar": 10.55627730113822,
"formula_full": "Cr4 Fe2 Se2 S6",
"formula_reduced": "Cr2FeSeS3",
"formula_anonymous": "ABC2D3",
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{
"id": "jvasp-117045",
"created_at": "2022-09-04T14:38:47.266491Z",
"updated_at": "2022-09-04T14:38:47.266511Z",
"structure_string": "Hf2 Cr2 Cu2 S8\n1.0\n6.236140 0.011289 -3.524390\n-2.102886 5.866814 -3.531184\n-0.024748 -0.011289 7.163110\nHf Cr Cu S\n2 2 2 8\ndirect\n0.249951 0.750000 -0.000048 Hf\n0.250048 0.250000 0.500048 Hf\n0.249999 0.750006 0.500006 Cr\n0.749999 0.749993 -0.000006 Cr\n0.880855 0.130855 0.750000 Cu\n0.619145 0.369145 0.250000 Cu\n0.501309 0.979498 0.978200 S\n0.010639 0.507904 0.502684 S\n0.501297 0.523109 0.521799 S\n0.505219 0.507955 0.997315 S\n0.998702 0.520501 0.021811 S\n0.994779 0.992095 0.002736 S\n0.998689 0.976890 0.478188 S\n0.489360 -0.007956 0.497264 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"Cu",
"S"
],
"chemical_system": "Cr-Cu-Hf-S",
"density": 5.365236329034419,
"density_atomic": 0.05355806058577384,
"volume": 261.3985616148076,
"volume_molar": 11.24413523218503,
"formula_full": "Hf2 Cr2 Cu2 S8",
"formula_reduced": "HfCrCuS4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.682688692857144,
"spacegroup": 74
},
{
"id": "jvasp-116461",
"created_at": "2022-09-04T14:38:47.308771Z",
"updated_at": "2022-09-04T14:38:47.308800Z",
"structure_string": "Zn3 Mo3 O8\n1.0\n5.374950 0.389120 3.496471\n2.026257 4.993575 3.496471\n0.478746 0.348179 6.405271\nZn Mo O\n3 3 8\ndirect\n0.000000 0.000000 0.000000 Zn\n0.366137 0.366137 0.366121 Zn\n0.633864 0.633863 0.633878 Zn\n0.000000 0.000000 0.500000 Mo\n0.500000 -0.000000 -0.000000 Mo\n0.000000 0.500000 -0.000000 Mo\n0.248417 0.248416 0.248755 O\n0.754463 0.754462 0.228973 O\n0.227811 0.755371 0.756426 O\n0.755372 0.227810 0.756426 O\n0.751585 0.751583 0.751244 O\n0.245538 0.245538 0.771026 O\n0.772190 0.244628 0.243573 O\n0.244629 0.772189 0.243573 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Zn",
"Mo",
"O"
],
"chemical_system": "Mo-O-Zn",
"density": 6.55333524577139,
"density_atomic": 0.09027343251102607,
"volume": 155.0843876274454,
"volume_molar": 6.671000085506275,
"formula_full": "Zn3 Mo3 O8",
"formula_reduced": "Zn3Mo3O8",
"formula_anonymous": "A3B3C8",
"energy_above_hull": 2.746514778571429,
"spacegroup": 166
},
{
"id": "jvasp-116875",
"created_at": "2022-09-04T14:38:47.408044Z",
"updated_at": "2022-09-04T14:38:47.408071Z",
"structure_string": "Li4 Mn2 F8\n1.0\n5.331387 -0.035664 -1.973746\n-2.541063 4.665924 -2.023065\n-0.015467 0.035664 5.684991\nLi Mn F\n4 2 8\ndirect\n0.748709 0.001869 0.253160 Li\n0.748708 0.495548 0.746839 Li\n0.745563 0.498713 0.246850 Li\n0.251862 0.498712 0.753149 Li\n0.369979 0.869978 0.500000 Mn\n0.119867 0.119867 0.000000 Mn\n0.463466 0.661809 0.198344 F\n0.463465 0.265121 0.801655 F\n0.036317 0.340075 0.303758 F\n0.036317 0.732558 0.696242 F\n0.515107 0.213443 0.301663 F\n0.590107 0.786340 0.803766 F\n0.982576 0.786341 0.196234 F\n0.911780 0.213443 0.698336 F\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 3.4030904680146334,
"density_atomic": 0.09906332796972177,
"volume": 141.32373994420047,
"volume_molar": 6.079081819097213,
"formula_full": "Li4 Mn2 F8",
"formula_reduced": "Li2MnF4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 0.4155397673399013,
"spacegroup": 141
},
{
"id": "jvasp-113182",
"created_at": "2022-09-04T14:38:47.570601Z",
"updated_at": "2022-09-04T14:38:47.570628Z",
"structure_string": "Li4 Mn2 Cl8\n1.0\n6.423254 0.058586 -3.594523\n-2.169805 6.001716 -3.667912\n0.007066 -0.058586 7.360621\nLi Mn Cl\n4 2 8\ndirect\n0.110595 0.360594 0.750000 Li\n0.500000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.889405 0.639406 0.250001 Li\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.251661 0.761455 0.009794 Cl\n0.251661 0.241868 0.490207 Cl\n0.254632 0.239512 0.015121 Cl\n0.724392 0.239512 0.484880 Cl\n0.275608 0.760489 0.515121 Cl\n0.745368 0.760489 0.984880 Cl\n0.748338 0.758132 0.509794 Cl\n0.748338 0.238545 0.990207 Cl\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Li",
"Mn",
"Cl"
],
"chemical_system": "Cl-Li-Mn",
"density": 2.4717748017685763,
"density_atomic": 0.049469030469180844,
"volume": 283.0053442976204,
"volume_molar": 12.173557279946666,
"formula_full": "Li4 Mn2 Cl8",
"formula_reduced": "Li2MnCl4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 0.753211930197044,
"spacegroup": 74
},
{
"id": "jvasp-119291",
"created_at": "2022-09-04T14:38:47.670003Z",
"updated_at": "2022-09-04T14:38:47.670028Z",
"structure_string": "Cd2 Fe4 O8\n1.0\n5.177399 -0.000691 -2.991144\n-1.725061 4.881616 -2.991053\n0.000493 0.000669 5.979305\nCd Fe O\n2 4 8\ndirect\n0.375005 0.125005 0.250001 Cd\n0.624995 0.874996 0.750002 Cd\n-0.000000 0.500000 0.500002 Fe\n0.500001 0.500000 0.000002 Fe\n-0.000000 0.000000 0.500001 Fe\n0.000001 0.500000 0.000001 Fe\n0.186641 0.728841 0.457800 O\n0.228959 0.271159 0.957801 O\n0.228829 0.686641 0.957811 O\n0.228830 0.271020 0.542190 O\n0.771170 0.313360 0.042191 O\n0.771169 0.728981 0.457812 O\n0.813359 0.271160 0.542202 O\n0.771041 0.728842 0.042202 O\n",
"nsites": 14,
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"elements": [
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"Fe",
"O"
],
"chemical_system": "Cd-Fe-O",
"density": 6.330738663136677,
"density_atomic": 0.09263224309368681,
"volume": 151.13528003246793,
"volume_molar": 6.501128072553851,
"formula_full": "Cd2 Fe4 O8",
"formula_reduced": "Cd(FeO2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.196426392857142,
"spacegroup": 227
},
{
"id": "jvasp-120608",
"created_at": "2022-09-04T14:38:47.651181Z",
"updated_at": "2022-09-04T14:38:47.651202Z",
"structure_string": "Li4 Nd4 Ge6\n1.0\n9.628892 0.001859 0.000000\n-8.605814 4.319203 0.000000\n-0.000000 0.000000 6.933408\nLi Nd Ge\n4 4 6\ndirect\n0.808886 0.191114 0.438009 Li\n0.191114 0.808885 0.561992 Li\n0.808886 0.191114 0.061992 Li\n0.191114 0.808885 0.938009 Li\n0.552065 0.447934 0.750000 Nd\n0.447935 0.552065 0.250000 Nd\n0.342606 0.657393 0.750000 Nd\n0.657394 0.342606 0.250000 Nd\n0.937445 0.062555 0.934416 Ge\n0.062555 0.937444 0.065585 Ge\n0.937445 0.062555 0.565585 Ge\n0.062555 0.937444 0.434416 Ge\n0.720283 0.279717 0.750000 Ge\n0.279717 0.720282 0.250000 Ge\n",
"nsites": 14,
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"elements": [
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"Nd",
"Ge"
],
"chemical_system": "Ge-Li-Nd",
"density": 5.990009552996016,
"density_atomic": 0.04853268488109779,
"volume": 288.46539263795466,
"volume_molar": 12.40842284896022,
"formula_full": "Li4 Nd4 Ge6",
"formula_reduced": "Li2Nd2Ge3",
"formula_anonymous": "A2B2C3",
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"spacegroup": 63
},
{
"id": "jvasp-117224",
"created_at": "2022-09-04T14:38:47.672822Z",
"updated_at": "2022-09-04T14:38:47.672859Z",
"structure_string": "Ca2 In4 S8\n1.0\n6.879528 -0.010975 -3.790207\n-2.291503 6.367718 -3.986838\n0.009785 0.010975 7.854520\nCa In S\n2 4 8\ndirect\n-0.000000 -0.000000 0.500000 Ca\n0.000000 0.500000 0.000000 Ca\n0.387931 0.637931 0.750000 In\n0.612069 0.362069 0.250000 In\n0.000000 0.000000 0.000000 In\n0.500000 0.000000 0.500000 In\n0.251842 0.767500 0.015658 S\n0.251841 0.236183 0.484341 S\n0.253386 0.761940 0.491446 S\n0.770494 0.761941 0.008554 S\n0.748158 0.232500 0.984341 S\n0.748159 0.763817 0.515658 S\n0.746614 0.238061 0.508553 S\n0.229506 0.238060 0.991446 S\n",
"nsites": 14,
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"elements": [
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"In",
"S"
],
"chemical_system": "Ca-In-S",
"density": 3.8363876303890203,
"density_atomic": 0.040636540150051685,
"volume": 344.5175191663603,
"volume_molar": 14.819521390755854,
"formula_full": "Ca2 In4 S8",
"formula_reduced": "Ca(InS2)2",
"formula_anonymous": "AB2C4",
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"spacegroup": 74
},
{
"id": "jvasp-120655",
"created_at": "2022-09-04T14:38:48.065325Z",
"updated_at": "2022-09-04T14:38:48.065348Z",
"structure_string": "Ca2 Nd2 Cr2 O8\n1.0\n6.521770 -0.032391 0.000000\n-4.301942 4.901819 0.000000\n-0.000000 -0.000000 5.549277\nCa Nd Cr O\n2 2 2 8\ndirect\n0.604298 0.395702 0.485603 Ca\n0.395702 0.604298 0.985603 Ca\n0.888673 0.111328 0.515458 Nd\n0.111328 0.888673 0.015458 Nd\n0.250928 0.749072 0.501405 Cr\n0.749072 0.250928 0.001405 Cr\n0.482058 0.024534 0.746411 O\n0.517943 0.975467 0.246411 O\n0.024534 0.482058 0.246411 O\n0.975467 0.517943 0.746411 O\n0.417207 0.582794 0.559975 O\n0.079529 0.920472 0.444737 O\n0.582794 0.417207 0.059975 O\n0.920472 0.079528 0.944737 O\n",
"nsites": 14,
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"elements": [
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],
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"density_atomic": 0.07926218118404638,
"volume": 176.62900251876835,
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"formula_full": "Ca2 Nd2 Cr2 O8",
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"spacegroup": 36
},
{
"id": "jvasp-117028",
"created_at": "2022-09-04T14:38:47.860877Z",
"updated_at": "2022-09-04T14:38:47.860893Z",
"structure_string": "Cr3 Cu2 Ni1 Se8\n1.0\n6.295559 0.000000 3.634742\n-4.197039 6.019431 0.000000\n-0.000000 0.000000 7.269485\nCr Cu Ni Se\n3 2 1 8\ndirect\n0.500000 0.500000 0.500000 Cr\n-0.000000 0.500000 0.000000 Cr\n-0.000000 0.500000 0.500000 Cr\n0.247849 0.121774 0.126075 Cu\n0.752151 0.878226 0.873924 Cu\n0.500000 -0.000000 0.499999 Ni\n0.984106 0.726158 0.257946 Se\n0.978237 0.254115 0.260881 Se\n0.514997 0.254115 0.724120 Se\n0.514997 0.254115 0.260881 Se\n0.015894 0.273842 0.742053 Se\n0.021763 0.745884 0.739118 Se\n0.485003 0.745884 0.275879 Se\n0.485003 0.745884 0.739118 Se\n",
"nsites": 14,
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],
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"volume": 275.4820991836253,
"volume_molar": 11.84994270102909,
"formula_full": "Cr3 Cu2 Ni1 Se8",
"formula_reduced": "Cr3Cu2NiSe8",
"formula_anonymous": "AB2C3D8",
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"spacegroup": 166
},
{
"id": "jvasp-119328",
"created_at": "2022-09-04T14:38:47.944605Z",
"updated_at": "2022-09-04T14:38:47.944628Z",
"structure_string": "Li1 V5 O7 F1\n1.0\n5.155719 0.002849 2.816345\n1.671990 4.877079 2.816345\n0.003986 0.002849 5.874795\nLi V O F\n1 5 7 1\ndirect\n0.241304 0.241304 0.241304 Li\n0.008291 0.008291 0.008291 V\n0.622330 0.622330 0.622331 V\n0.635606 0.121440 0.635606 V\n0.121439 0.635606 0.635606 V\n0.635605 0.635606 0.121440 V\n0.843612 0.380559 0.380560 O\n0.380559 0.380559 0.843612 O\n0.380559 0.843612 0.380560 O\n0.872792 0.872792 0.872793 O\n0.868251 0.394021 0.868251 O\n0.394021 0.868251 0.868251 O\n0.868250 0.868251 0.394022 O\n0.377376 0.377376 0.377377 F\n",
"nsites": 14,
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"elements": [
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"F"
],
"chemical_system": "F-Li-O-V",
"density": 4.417029772457512,
"density_atomic": 0.09484440880361995,
"volume": 147.61017730615723,
"volume_molar": 6.349494752473118,
"formula_full": "Li1 V5 O7 F1",
"formula_reduced": "LiV5O7F",
"formula_anonymous": "ABC5D7",
"energy_above_hull": 3.289343270178572,
"spacegroup": 160
},
{
"id": "jvasp-117005",
"created_at": "2022-09-04T14:38:48.006232Z",
"updated_at": "2022-09-04T14:38:48.006257Z",
"structure_string": "Sr3 La1 Co2 O8\n1.0\n6.793059 0.009294 0.000000\n-4.677946 4.925704 0.000000\n-0.000000 -0.000000 5.366777\nSr La Co O\n3 1 2 8\ndirect\n0.643213 0.356785 -0.000000 Sr\n0.359490 0.640509 -0.000000 Sr\n0.856518 0.143480 0.500000 Sr\n0.140232 0.859766 0.500000 La\n0.497486 0.502513 0.500000 Co\n0.997279 0.002719 -0.000000 Co\n0.841886 0.158112 -0.000000 O\n0.333999 0.665999 0.500000 O\n0.658266 0.341732 0.500000 O\n0.160254 0.839744 -0.000000 O\n0.755993 0.750310 0.746361 O\n0.249689 0.244005 0.253639 O\n0.249689 0.244005 0.746361 O\n0.755993 0.750310 0.253639 O\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Co-La-O-Sr",
"density": 5.98084993586607,
"density_atomic": 0.07786044064764228,
"volume": 179.80889760638595,
"volume_molar": 7.734532080614881,
"formula_full": "Sr3 La1 Co2 O8",
"formula_reduced": "Sr3La(CoO4)2",
"formula_anonymous": "AB2C3D8",
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"spacegroup": 38
}
]
}