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{
"id": "jvasp-43167",
"created_at": "2022-09-04T14:36:59.439058Z",
"updated_at": "2022-09-04T14:36:59.439076Z",
"structure_string": "Li2 Ti1 Co3 O8\n1.0\n-2.874520 1.659605 4.694072\n-0.000000 3.319210 -4.694072\n-2.830304 -1.634078 -4.676021\nLi Ti Co O\n2 1 3 8\ndirect\n0.878307 0.121691 0.634921 Li\n0.121692 0.878307 0.365078 Li\n0.499999 0.499999 0.500000 Ti\n0.500000 0.500000 0.000000 Co\n0.500000 -0.000000 0.000000 Co\n0.000000 0.500000 -0.000000 Co\n0.742742 0.714842 0.770641 O\n0.742742 0.257256 0.770641 O\n0.264353 0.735645 0.793062 O\n0.285156 0.257256 0.770641 O\n0.714843 0.742742 0.229359 O\n0.735646 0.264353 0.206938 O\n0.257257 0.742743 0.229359 O\n0.257256 0.285156 0.229359 O\n",
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"density_atomic": 0.10541351487392467,
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"formula_full": "Li2 Ti1 Co3 O8",
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"formula_anonymous": "AB2C3D8",
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{
"id": "jvasp-44700",
"created_at": "2022-09-04T14:37:04.720037Z",
"updated_at": "2022-09-04T14:37:04.720057Z",
"structure_string": "Li2 Mn3 Sn1 O8\n1.0\n5.976678 0.079972 0.056549\n3.057597 5.135968 0.056549\n3.057597 1.765304 4.823388\nLi Mn Sn O\n2 3 1 8\ndirect\n0.118093 0.118093 0.118093 Li\n0.498757 0.498756 0.498757 Li\n0.016130 0.495665 0.495665 Mn\n0.495666 0.016129 0.495665 Mn\n0.495666 0.495665 0.016130 Mn\n0.878372 0.878370 0.878372 Sn\n0.261612 0.261611 0.261612 O\n0.251420 0.251418 0.711476 O\n0.251420 0.711475 0.251419 O\n0.711476 0.251418 0.251419 O\n0.297727 0.743474 0.743475 O\n0.743476 0.297725 0.743475 O\n0.743476 0.743474 0.297726 O\n0.736722 0.736720 0.736722 O\n",
"nsites": 14,
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"Mn",
"Sn",
"O"
],
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"density": 4.847827995102284,
"density_atomic": 0.09607873846378234,
"volume": 145.71381997565896,
"volume_molar": 6.267922389790844,
"formula_full": "Li2 Mn3 Sn1 O8",
"formula_reduced": "Li2Mn3SnO8",
"formula_anonymous": "AB2C3D8",
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"spacegroup": 160
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{
"id": "jvasp-12638",
"created_at": "2022-09-04T14:37:11.753396Z",
"updated_at": "2022-09-04T14:37:11.753428Z",
"structure_string": "Fe4 Ge2 O8\n1.0\n5.162961 -0.000000 2.980837\n1.720987 4.867685 2.980837\n0.000000 -0.000000 5.961674\nFe Ge O\n4 2 8\ndirect\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.875000 0.875001 0.875000 Ge\n0.125000 0.125000 0.125000 Ge\n0.751211 0.751211 0.751210 O\n0.248789 0.248790 0.753631 O\n0.248790 0.753632 0.248789 O\n0.753632 0.248790 0.248790 O\n0.751211 0.246368 0.751211 O\n0.246368 0.751211 0.751210 O\n0.248789 0.248790 0.248789 O\n0.751211 0.751211 0.246368 O\n",
"nsites": 14,
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"elements": [
"Fe",
"Ge",
"O"
],
"chemical_system": "Fe-Ge-O",
"density": 5.504457840200855,
"density_atomic": 0.0934412201980022,
"volume": 149.8268105910214,
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"formula_full": "Fe4 Ge2 O8",
"formula_reduced": "Fe2GeO4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.6216301357142853,
"spacegroup": 227
},
{
"id": "jvasp-13309",
"created_at": "2022-09-04T14:36:52.357683Z",
"updated_at": "2022-09-04T14:36:52.357706Z",
"structure_string": "Ca2 Dy4 S8\n1.0\n7.232104 0.004135 0.000163\n-2.406802 6.819950 -0.000117\n-2.412517 -3.412097 5.902601\nCa Dy S\n2 4 8\ndirect\n0.625000 0.375000 0.250000 Ca\n0.874998 0.124998 0.749999 Ca\n0.122219 0.749999 0.872219 Dy\n0.249999 0.622218 0.372218 Dy\n0.377780 0.249999 0.627781 Dy\n0.750000 0.877781 0.127781 Dy\n0.137633 0.138068 0.144115 S\n0.493952 0.993519 0.355885 S\n0.362366 0.506480 0.000433 S\n0.638067 0.637633 0.644115 S\n0.493516 0.993950 0.855884 S\n0.006480 0.862365 0.500432 S\n0.861932 0.506047 0.999565 S\n0.006046 0.361931 0.499566 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ca",
"Dy",
"S"
],
"chemical_system": "Ca-Dy-S",
"density": 5.626587382270878,
"density_atomic": 0.048078337485313,
"volume": 291.1914332369901,
"volume_molar": 12.525684278994978,
"formula_full": "Ca2 Dy4 S8",
"formula_reduced": "Ca(DyS2)2",
"formula_anonymous": "AB2C4",
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"spacegroup": 122
},
{
"id": "jvasp-50880",
"created_at": "2022-09-04T14:37:04.704875Z",
"updated_at": "2022-09-04T14:37:04.704903Z",
"structure_string": "In4 Hg2 O8\n1.0\n0.000000 4.688868 4.688868\n4.688868 -0.000000 4.688868\n4.688868 4.688868 -0.000000\nIn Hg O\n4 2 8\ndirect\n0.500000 0.500000 0.000000 In\n0.500000 0.000000 0.500000 In\n0.000000 0.500000 0.500000 In\n0.500000 0.500000 0.500000 In\n0.125000 0.125000 0.125000 Hg\n0.875000 0.875000 0.875000 Hg\n0.265513 0.265513 0.265513 O\n0.703460 0.265513 0.265513 O\n0.734487 0.734487 0.296541 O\n0.734487 0.296541 0.734487 O\n0.265513 0.703460 0.265513 O\n0.265513 0.265513 0.703460 O\n0.296541 0.734487 0.734487 O\n0.734487 0.734487 0.734487 O\n",
"nsites": 14,
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"elements": [
"In",
"Hg",
"O"
],
"chemical_system": "Hg-In-O",
"density": 7.96101710552405,
"density_atomic": 0.06790379078045045,
"volume": 206.17405654517026,
"volume_molar": 8.868637068394392,
"formula_full": "In4 Hg2 O8",
"formula_reduced": "In2HgO4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 0.9523240771428568,
"spacegroup": 227
},
{
"id": "jvasp-11313",
"created_at": "2022-09-04T14:37:04.699542Z",
"updated_at": "2022-09-04T14:37:04.699564Z",
"structure_string": "Mg2 Mn2 F10\n1.0\n5.259973 -0.201846 1.223555\n-1.846780 4.618439 1.161308\n0.380391 -0.688360 7.234075\nMg Mn F\n2 2 10\ndirect\n0.754642 0.466052 0.721403 Mg\n0.242317 0.532817 0.277265 Mg\n-0.001525 -0.000574 0.999342 Mn\n0.498479 -0.000573 0.499336 Mn\n0.598132 0.867032 0.230836 F\n0.398818 0.131844 0.767829 F\n0.377709 0.259009 0.388782 F\n0.108143 0.808179 0.170363 F\n0.179486 0.338745 0.066939 F\n0.842289 0.301741 0.457255 F\n0.817485 0.660118 -0.068267 F\n0.154679 0.697110 0.541415 F\n0.888792 0.190671 0.828334 F\n0.619265 0.739857 0.609881 F\n",
"nsites": 14,
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"elements": [
"Mg",
"Mn",
"F"
],
"chemical_system": "F-Mg-Mn",
"density": 3.2773216377512364,
"density_atomic": 0.07929256303704875,
"volume": 176.56132509499818,
"volume_molar": 7.594836803529995,
"formula_full": "Mg2 Mn2 F10",
"formula_reduced": "MgMnF5",
"formula_anonymous": "ABC5",
"energy_above_hull": 0.0081872926518883,
"spacegroup": 2
},
{
"id": "jvasp-58467",
"created_at": "2022-09-04T14:37:03.775370Z",
"updated_at": "2022-09-04T14:37:03.775395Z",
"structure_string": "Y2 Mn4 O8\n1.0\n5.492388 0.032215 3.075741\n1.817617 5.183014 3.075741\n0.045155 0.032215 6.294798\nY Mn O\n2 4 8\ndirect\n0.617173 0.617173 0.617172 Y\n0.382827 0.382828 0.382827 Y\n0.000000 0.500000 -0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 -0.000000 Mn\n-0.000001 0.000000 0.500000 Mn\n0.197327 0.757688 0.757688 O\n0.242311 0.242313 0.802673 O\n0.242313 0.802673 0.242312 O\n0.246152 0.246152 0.246152 O\n0.757688 0.757688 0.197326 O\n0.802673 0.242313 0.242312 O\n0.757687 0.197328 0.757688 O\n0.753848 0.753849 0.753848 O\n",
"nsites": 14,
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"elements": [
"Y",
"Mn",
"O"
],
"chemical_system": "Mn-O-Y",
"density": 4.909859238537159,
"density_atomic": 0.07876375923153167,
"volume": 177.74672179937482,
"volume_molar": 7.645826987888541,
"formula_full": "Y2 Mn4 O8",
"formula_reduced": "YMn2O4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 3.09968056182266,
"spacegroup": 166
},
{
"id": "jvasp-59564",
"created_at": "2022-09-04T14:37:03.669006Z",
"updated_at": "2022-09-04T14:37:03.669028Z",
"structure_string": "V4 Cd2 O8\n1.0\n5.350211 -0.000000 3.088946\n1.783404 5.044228 3.088946\n-0.000000 -0.000000 6.177892\nV Cd O\n4 2 8\ndirect\n0.500000 0.000000 0.500000 V\n-0.000000 0.500000 0.500000 V\n0.499999 0.500000 0.000001 V\n0.499999 0.500000 0.500001 V\n0.125000 0.125000 0.125000 Cd\n0.874999 0.875000 0.875001 Cd\n0.732255 0.732256 0.732256 O\n0.267744 0.267745 0.696767 O\n0.267744 0.696767 0.267745 O\n0.696766 0.267745 0.267745 O\n0.732255 0.303233 0.732256 O\n0.303233 0.732256 0.732256 O\n0.267744 0.267745 0.267745 O\n0.732255 0.732256 0.303234 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 5.543362257245995,
"density_atomic": 0.0839696040622146,
"volume": 166.72699789827695,
"volume_molar": 7.171810355968914,
"formula_full": "V4 Cd2 O8",
"formula_reduced": "V2CdO4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.3875803071428567,
"spacegroup": 227
},
{
"id": "jvasp-48144",
"created_at": "2022-09-04T14:37:04.524225Z",
"updated_at": "2022-09-04T14:37:04.524258Z",
"structure_string": "Li3 P2 W1 O8\n1.0\n5.026553 -0.010643 -0.017046\n-1.962762 -4.629093 0.002664\n-0.020720 0.009361 -6.111829\nLi P W O\n3 2 1 8\ndirect\n0.169030 0.338927 0.277007 Li\n0.502524 0.004567 0.499789 Li\n0.836058 0.670255 0.722573 Li\n0.151849 0.355148 0.761272 P\n0.853301 0.654084 0.238302 P\n0.502574 0.004617 0.999787 W\n0.745508 0.761571 0.436995 O\n0.755067 0.752118 0.022368 O\n0.257968 0.694540 0.760373 O\n0.812328 0.248706 0.760211 O\n0.192827 0.760533 0.239369 O\n0.747185 0.314695 0.239189 O\n0.250095 0.257131 0.977204 O\n0.259641 0.247661 0.562580 O\n",
"nsites": 14,
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"elements": [
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"P",
"W",
"O"
],
"chemical_system": "Li-O-P-W",
"density": 4.603411791816554,
"density_atomic": 0.09835476009111496,
"volume": 142.3418651728755,
"volume_molar": 6.122876772228556,
"formula_full": "Li3 P2 W1 O8",
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"spacegroup": 12
},
{
"id": "jvasp-48160",
"created_at": "2022-09-04T14:37:05.238825Z",
"updated_at": "2022-09-04T14:37:05.238852Z",
"structure_string": "Li4 Mn2 F8\n1.0\n5.693320 -0.028485 0.030148\n-1.692316 5.436009 -0.032047\n-2.025152 -2.684272 4.595913\nLi Mn F\n4 2 8\ndirect\n0.516804 0.752006 0.763191 Li\n0.990490 0.751722 0.236610 Li\n0.503519 0.238700 0.736614 Li\n0.503769 0.765014 0.263171 Li\n0.143945 0.142152 -0.000099 Mn\n0.893925 0.392151 0.499929 Mn\n0.736882 0.033054 0.701914 F\n0.332802 0.033093 0.297910 F\n0.269534 0.461316 0.806059 F\n0.656958 0.461573 0.193733 F\n0.784870 0.581046 0.797890 F\n0.213122 0.517744 0.306041 F\n0.213385 0.905155 0.693774 F\n0.784807 0.985101 0.201929 F\n",
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"volume": 141.99431979991857,
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"formula_full": "Li4 Mn2 F8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 109
},
{
"id": "jvasp-58422",
"created_at": "2022-09-04T14:37:00.229576Z",
"updated_at": "2022-09-04T14:37:00.229597Z",
"structure_string": "Mn8 As6\n1.0\n3.531685 0.000000 0.000000\n-1.765843 6.333049 -1.450083\n0.000000 -0.141695 9.374795\nMn As\n8 6\ndirect\n0.218121 0.436241 0.165179 Mn\n0.781881 0.563759 0.834822 Mn\n0.344050 0.688097 0.550587 Mn\n0.655952 0.311902 0.449414 Mn\n0.432323 0.864642 0.288561 Mn\n0.567679 0.135358 0.711440 Mn\n-0.000000 -0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.062869 0.125736 0.272991 As\n0.937133 0.874263 0.727009 As\n0.186837 0.373673 0.652950 As\n0.813165 0.626326 0.347050 As\n0.362879 0.725756 0.020965 As\n0.637123 0.274244 0.979036 As\n",
"nsites": 14,
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],
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"density": 7.065069845337588,
"density_atomic": 0.0670003462450194,
"volume": 208.95414403982602,
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"formula_full": "Mn8 As6",
"formula_reduced": "Mn4As3",
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"spacegroup": 12
},
{
"id": "jvasp-52992",
"created_at": "2022-09-04T14:36:53.171916Z",
"updated_at": "2022-09-04T14:36:53.171934Z",
"structure_string": "V2 Zn4 O8\n1.0\n5.266399 0.067539 2.927573\n1.819142 4.942696 2.927573\n0.000000 -0.000000 5.855145\nV Zn O\n2 4 8\ndirect\n0.625000 0.625001 0.124999 V\n0.625000 0.625001 0.625000 V\n0.990255 0.990256 0.009744 Zn\n0.259745 0.259745 0.240255 Zn\n0.125000 0.625001 0.625000 Zn\n0.625000 0.125000 0.625000 Zn\n0.404281 0.404282 0.356585 O\n0.401071 0.853918 0.372506 O\n0.404281 0.404282 0.834852 O\n0.396083 0.848930 0.877494 O\n0.853917 0.401072 0.372506 O\n0.845718 0.845719 0.415148 O\n0.848929 0.396084 0.877494 O\n0.845718 0.845719 0.893415 O\n",
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"elements": [
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],
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"density": 5.380524122039897,
"density_atomic": 0.09229272133211226,
"volume": 151.69126880137676,
"volume_molar": 6.525044091320624,
"formula_full": "V2 Zn4 O8",
"formula_reduced": "VZn2O4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.4885041428571426,
"spacegroup": 74
}
]
}