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{
"id": "jvasp-44750",
"created_at": "2022-09-04T14:36:54.454968Z",
"updated_at": "2022-09-04T14:36:54.454994Z",
"structure_string": "Li2 Ni3 W1 O8\n1.0\n5.913140 0.029545 0.020891\n2.982156 5.106157 0.020891\n2.982156 1.721749 4.807168\nLi Ni W O\n2 3 1 8\ndirect\n0.131108 0.131108 0.131108 Li\n0.868893 0.868892 0.868892 Li\n0.000000 0.500000 0.500000 Ni\n0.500001 -0.000000 0.500000 Ni\n0.500001 0.500000 -0.000000 Ni\n0.500001 0.500000 0.500000 W\n0.271839 0.271838 0.271838 O\n0.266063 0.266063 0.727526 O\n0.266063 0.727527 0.266062 O\n0.727527 0.266062 0.266062 O\n0.272475 0.733938 0.733937 O\n0.733938 0.272473 0.733937 O\n0.733938 0.733937 0.272473 O\n0.728163 0.728162 0.728162 O\n",
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"formula_full": "Li2 Ni3 W1 O8",
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{
"id": "jvasp-47895",
"created_at": "2022-09-04T14:36:50.255893Z",
"updated_at": "2022-09-04T14:36:50.255913Z",
"structure_string": "Li2 Co2 Si2 O8\n1.0\n0.000000 5.663416 -0.000000\n2.706334 -2.831707 3.908007\n5.412668 0.000000 0.000000\nLi Co Si O\n2 2 2 8\ndirect\n-0.000000 0.500000 -0.000001 Li\n-0.000000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Co\n0.500000 0.000000 -0.000000 Co\n0.389789 0.279576 0.360211 Si\n0.610212 0.720425 0.639788 Si\n0.257695 0.015389 0.239749 O\n0.742306 0.984611 0.255138 O\n0.260609 0.506445 0.246777 O\n0.745837 0.506445 0.246777 O\n0.257695 0.015389 0.744861 O\n0.742306 0.984611 0.760250 O\n0.739392 0.493556 0.753223 O\n0.254164 0.493556 0.753223 O\n",
"nsites": 14,
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"elements": [
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"O"
],
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"density_atomic": 0.11686456583929822,
"volume": 119.79679126392817,
"volume_molar": 5.153093854197955,
"formula_full": "Li2 Co2 Si2 O8",
"formula_reduced": "LiCoSiO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 74
},
{
"id": "jvasp-52320",
"created_at": "2022-09-04T14:36:50.239408Z",
"updated_at": "2022-09-04T14:36:50.239428Z",
"structure_string": "Ce4 Th1 O9\n1.0\n5.522676 -2.761337 -2.797766\n0.000000 0.000000 5.595532\n-2.761337 -5.522676 -2.797766\nCe Th O\n4 1 9\ndirect\n0.999163 0.985787 0.020250 Ce\n0.420250 0.634462 0.800838 Ce\n0.200838 0.766374 0.379750 Ce\n0.779750 0.213376 0.599163 Ce\n0.600000 0.400000 0.200000 Th\n0.100000 0.649999 0.700001 O\n0.316283 0.952772 0.099913 O\n0.700088 0.563508 0.916284 O\n0.468873 0.247478 0.520525 O\n0.731128 0.058080 0.879476 O\n0.499913 0.747140 0.483718 O\n0.279475 0.421395 0.068873 O\n0.920526 0.873046 0.331127 O\n0.883718 0.336578 0.300088 O\n",
"nsites": 14,
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"elements": [
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"Th",
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],
"chemical_system": "Ce-O-Th",
"density": 7.289619606784452,
"density_atomic": 0.06562624742699603,
"volume": 213.32927828265485,
"volume_molar": 9.17642101462399,
"formula_full": "Ce4 Th1 O9",
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"formula_anonymous": "AB4C9",
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"spacegroup": 82
},
{
"id": "jvasp-22401",
"created_at": "2022-09-04T14:36:50.176253Z",
"updated_at": "2022-09-04T14:36:50.176274Z",
"structure_string": "Sr6 Mn2 N6\n1.0\n3.828586 -6.631307 0.000000\n3.828586 6.631307 -0.000000\n-0.000000 0.000000 5.251895\nSr Mn N\n6 2 6\ndirect\n0.639585 0.727626 0.750001 Sr\n0.911960 0.639585 0.250000 Sr\n0.727626 0.088041 0.250000 Sr\n0.272375 0.911960 0.750001 Sr\n0.088041 0.360416 0.750001 Sr\n0.360416 0.272375 0.250000 Sr\n0.333333 0.666668 0.250000 Mn\n0.666668 0.333333 0.750001 Mn\n0.881850 0.570622 0.750001 N\n0.311230 0.881850 0.250000 N\n0.570622 0.688771 0.250000 N\n0.429379 0.311230 0.750001 N\n0.688771 0.118151 0.750001 N\n0.118151 0.429379 0.250000 N\n",
"nsites": 14,
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"elements": [
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"Mn",
"N"
],
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"density": 4.481037535319296,
"density_atomic": 0.05249820616607121,
"volume": 266.6757785154188,
"volume_molar": 11.471136253588828,
"formula_full": "Sr6 Mn2 N6",
"formula_reduced": "Sr3MnN3",
"formula_anonymous": "AB3C3",
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"spacegroup": 176
},
{
"id": "jvasp-44051",
"created_at": "2022-09-04T14:36:42.119686Z",
"updated_at": "2022-09-04T14:36:42.119719Z",
"structure_string": "Li4 Mn2 F8\n1.0\n5.092196 2.842701 -0.144208\n-5.092196 2.842701 0.144208\n-0.205903 0.000000 5.343688\nLi Mn F\n4 2 8\ndirect\n0.350695 0.944113 0.783695 Li\n0.055886 0.649305 0.283695 Li\n0.944114 0.350695 0.716306 Li\n0.649305 0.055886 0.216306 Li\n0.663671 0.663671 0.750000 Mn\n0.336329 0.336329 0.250000 Mn\n0.721225 0.019160 0.884923 F\n0.980840 0.278775 0.384923 F\n0.268261 0.500984 0.909525 F\n0.499016 0.731739 0.409525 F\n0.500984 0.268260 0.590476 F\n0.731739 0.499015 0.090476 F\n0.019160 0.721225 0.615078 F\n0.278775 0.980839 0.115077 F\n",
"nsites": 14,
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"elements": [
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"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 3.112113277343641,
"density_atomic": 0.0905930362915915,
"volume": 154.53726437579869,
"volume_molar": 6.647465419545666,
"formula_full": "Li4 Mn2 F8",
"formula_reduced": "Li2MnF4",
"formula_anonymous": "AB2C4",
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"spacegroup": 15
},
{
"id": "jvasp-12973",
"created_at": "2022-09-04T14:36:50.612581Z",
"updated_at": "2022-09-04T14:36:50.612595Z",
"structure_string": "Ba2 Pd4 S8\n1.0\n0.000000 6.773185 0.022068\n6.836409 0.000000 0.000000\n0.000000 -2.537291 -6.824455\nBa Pd S\n2 4 8\ndirect\n0.280748 0.250000 0.490881 Ba\n0.719251 0.750000 0.509119 Ba\n0.000000 0.000000 0.000000 Pd\n0.000000 0.500000 0.000000 Pd\n0.480987 0.750000 0.986861 Pd\n0.519012 0.250000 0.013138 Pd\n0.369997 0.496555 0.147049 S\n0.630002 0.996555 0.852950 S\n0.630002 0.503445 0.852950 S\n0.369997 0.003445 0.147049 S\n0.027211 0.250000 0.786209 S\n0.972788 0.750000 0.213790 S\n0.207209 0.750000 0.495409 S\n0.792790 0.250000 0.504590 S\n",
"nsites": 14,
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"elements": [
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"Pd",
"S"
],
"chemical_system": "Ba-Pd-S",
"density": 5.034220448851479,
"density_atomic": 0.04435733961342394,
"volume": 315.6185677953318,
"volume_molar": 13.576424583807794,
"formula_full": "Ba2 Pd4 S8",
"formula_reduced": "Ba(PdS2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.605008195714286,
"spacegroup": 11
},
{
"id": "jvasp-20932",
"created_at": "2022-09-04T14:36:49.879103Z",
"updated_at": "2022-09-04T14:36:49.879136Z",
"structure_string": "Cr4 Cu2 Se8\n1.0\n6.361038 -0.000000 3.672547\n2.120346 5.997244 3.672547\n0.000000 0.000000 7.345095\nCr Cu Se\n4 2 8\ndirect\n0.500001 0.500000 0.500000 Cr\n0.500001 0.500000 0.000000 Cr\n0.000000 0.500000 0.500000 Cr\n0.500000 -0.000000 0.500000 Cr\n0.875001 0.874999 0.875000 Cu\n0.125000 0.125000 0.125000 Cu\n0.257679 0.257679 0.257679 Se\n0.742322 0.742321 0.273038 Se\n0.273038 0.742321 0.742321 Se\n0.742322 0.273037 0.742321 Se\n0.726963 0.257679 0.257679 Se\n0.257680 0.726962 0.257679 Se\n0.257679 0.257679 0.726962 Se\n0.742322 0.742321 0.742321 Se\n",
"nsites": 14,
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"elements": [
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"Cu",
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],
"chemical_system": "Cr-Cu-Se",
"density": 5.72913462313513,
"density_atomic": 0.04996327637821201,
"volume": 280.20580343896586,
"volume_molar": 12.053134214845318,
"formula_full": "Cr4 Cu2 Se8",
"formula_reduced": "Cr2CuSe4",
"formula_anonymous": "AB2C4",
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"spacegroup": 227
},
{
"id": "jvasp-10813",
"created_at": "2022-09-04T14:36:42.054025Z",
"updated_at": "2022-09-04T14:36:42.054035Z",
"structure_string": "Ca2 V4 S8\n1.0\n6.211219 -0.000000 -3.260969\n-1.712050 5.970606 -3.260969\n0.066538 0.088299 7.672524\nCa V S\n2 4 8\ndirect\n0.375000 0.625001 0.750000 Ca\n0.625000 0.375000 0.250000 Ca\n0.000000 0.000000 0.500000 V\n0.000000 0.500000 0.000000 V\n0.500000 0.000000 0.500000 V\n0.000000 0.000000 0.000000 V\n0.786118 0.797514 0.572235 S\n0.725280 0.213883 0.927765 S\n0.202487 0.213883 0.927765 S\n0.213883 0.202487 0.427765 S\n0.213883 0.725280 0.427765 S\n0.274721 0.786118 0.072235 S\n0.786118 0.274721 0.572234 S\n0.797513 0.786118 0.072235 S\n",
"nsites": 14,
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"elements": [
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"V",
"S"
],
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"density": 3.114864218083296,
"density_atomic": 0.04859246891709805,
"volume": 288.110489382314,
"volume_molar": 12.393156582091288,
"formula_full": "Ca2 V4 S8",
"formula_reduced": "Ca(VS2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.414294117142857,
"spacegroup": 141
},
{
"id": "jvasp-13333",
"created_at": "2022-09-04T14:36:49.869771Z",
"updated_at": "2022-09-04T14:36:49.869792Z",
"structure_string": "Nd5 Ag1 Se8\n1.0\n7.722022 0.053419 0.000000\n-2.523643 7.298199 -0.000000\n-2.599189 -3.675808 6.274164\nNd Ag Se\n5 1 8\ndirect\n0.113664 0.744534 0.871861 Nd\n0.255465 0.627326 0.369129 Nd\n0.372673 0.241803 0.628139 Nd\n0.625000 0.375000 0.250000 Nd\n0.758197 0.886336 0.130871 Nd\n0.875000 0.125000 0.750000 Ag\n0.989972 0.851642 0.500591 Se\n0.008037 0.361895 0.491585 Se\n0.483548 0.991963 0.853858 Se\n0.148358 0.148950 0.138330 Se\n0.370310 0.516452 0.008414 Se\n0.638105 0.629690 0.646142 Se\n0.510619 0.010028 0.361670 Se\n0.851050 0.489380 0.999408 Se\n",
"nsites": 14,
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"elements": [
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],
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"density": 6.843640671411542,
"density_atomic": 0.039499154909882525,
"volume": 354.43796283594054,
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"formula_full": "Nd5 Ag1 Se8",
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"spacegroup": 82
},
{
"id": "jvasp-49902",
"created_at": "2022-09-04T14:36:49.699406Z",
"updated_at": "2022-09-04T14:36:49.699417Z",
"structure_string": "Li2 Ti3 Bi1 O8\n1.0\n-2.988620 1.725480 4.880396\n-0.000000 3.450961 -4.880396\n-3.668794 -2.118179 -5.158076\nLi Ti Bi O\n2 3 1 8\ndirect\n0.908550 0.091449 0.725652 Li\n0.091449 0.908551 0.274347 Li\n0.500000 0.500000 0.000000 Ti\n0.500000 -0.000000 -0.000000 Ti\n-0.000000 0.500000 0.000000 Ti\n0.499999 0.500000 0.500000 Bi\n0.756844 0.711057 0.802631 O\n0.756844 0.243155 0.802630 O\n0.273479 0.726520 0.820441 O\n0.288942 0.243155 0.802631 O\n0.711057 0.756844 0.197369 O\n0.726519 0.273480 0.179558 O\n0.243155 0.756845 0.197369 O\n0.243155 0.288943 0.197369 O\n",
"nsites": 14,
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"elements": [
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],
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"volume": 176.7784487948892,
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},
{
"id": "jvasp-9599",
"created_at": "2022-09-04T14:37:02.224504Z",
"updated_at": "2022-09-04T14:37:02.224525Z",
"structure_string": "Ag6 As2 S6\n1.0\n6.732564 0.143713 -1.491899\n-1.888055 6.464002 -1.491899\n0.105364 0.143713 6.895077\nAg As S\n6 2 6\ndirect\n0.265362 0.927051 0.450830 Ag\n0.927050 0.450830 0.265362 Ag\n0.450830 0.265362 0.927052 Ag\n0.765361 0.950830 0.427051 Ag\n0.427050 0.765362 0.950831 Ag\n0.950829 0.427051 0.765363 Ag\n0.003508 0.003508 0.003508 As\n0.503507 0.503507 0.503508 As\n0.095404 0.778094 0.760848 S\n0.778093 0.760848 0.095405 S\n0.595405 0.260848 0.278094 S\n0.760847 0.095405 0.778094 S\n0.260848 0.278094 0.595406 S\n0.278093 0.595405 0.260848 S\n",
"nsites": 14,
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],
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"volume": 304.78167852590644,
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"formula_full": "Ag6 As2 S6",
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},
{
"id": "jvasp-9391",
"created_at": "2022-09-04T14:36:49.312337Z",
"updated_at": "2022-09-04T14:36:49.312359Z",
"structure_string": "Na4 Cu2 F8\n1.0\n0.000000 3.309737 -0.025998\n9.276094 0.000000 0.000000\n0.000000 -0.279801 -5.635030\nNa Cu F\n4 2 8\ndirect\n0.516852 0.817590 0.415784 Na\n0.483149 0.317590 0.084216 Na\n0.516852 0.682410 0.915784 Na\n0.483149 0.182410 0.584216 Na\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.012035 0.692936 0.624458 F\n0.987966 0.192936 0.875542 F\n0.987966 0.307063 0.375542 F\n0.012035 0.807063 0.124458 F\n0.579814 0.949845 0.761797 F\n0.420187 0.449846 0.738204 F\n0.579814 0.550154 0.261796 F\n0.420187 0.050154 0.238204 F\n",
"nsites": 14,
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],
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"volume": 173.07096447804628,
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"formula_full": "Na4 Cu2 F8",
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"energy_above_hull": 0.0,
"spacegroup": 14
}
]
}