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{
"id": "jvasp-11638",
"created_at": "2022-09-04T14:37:27.838355Z",
"updated_at": "2022-09-04T14:37:27.838376Z",
"structure_string": "Ca2 V4 O8\n1.0\n6.187192 -0.015007 -0.076103\n3.080600 5.365768 -0.076103\n3.027126 1.747712 4.943276\nCa V O\n2 4 8\ndirect\n0.125000 0.625000 0.625001 Ca\n0.625000 0.124999 0.625001 Ca\n0.994449 0.994449 0.005551 V\n0.255550 0.255550 0.244450 V\n0.625000 0.624999 0.125001 V\n0.625000 0.624999 0.625001 V\n0.390819 0.390818 0.338079 O\n0.395597 0.877129 0.363637 O\n0.390819 0.390818 0.880285 O\n0.877129 0.395596 0.363637 O\n0.372870 0.854402 0.886366 O\n0.854403 0.372868 0.886366 O\n0.859181 0.859180 0.369717 O\n0.859181 0.859180 0.911924 O\n",
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{
"id": "jvasp-10169",
"created_at": "2022-09-04T14:37:14.173218Z",
"updated_at": "2022-09-04T14:37:14.173226Z",
"structure_string": "Mg2 Sb4 O8\n1.0\n3.278033 -0.000044 -0.000368\n-1.638976 6.465510 -0.027507\n-1.637348 -2.953296 9.648151\nMg Sb O\n2 4 8\ndirect\n0.517915 0.266416 0.760971 Mg\n0.517478 0.766645 0.260910 Mg\n0.311009 0.694604 0.918960 Sb\n0.310519 0.194765 0.419110 Sb\n0.724868 0.838297 0.602776 Sb\n0.724378 0.338457 0.102927 Sb\n0.342188 0.438217 0.238710 O\n0.342449 0.937939 0.738588 O\n0.692943 0.095126 0.283298 O\n0.693202 0.594848 0.783176 O\n0.891197 0.659518 0.115309 O\n0.891535 0.159401 0.615314 O\n0.144192 0.373544 0.906575 O\n0.143857 0.873661 0.406571 O\n",
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"density_atomic": 0.0685562939032622,
"volume": 204.21173903821278,
"volume_molar": 8.78422740951789,
"formula_full": "Mg2 Sb4 O8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 12
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{
"id": "jvasp-34552",
"created_at": "2022-09-04T14:37:12.542485Z",
"updated_at": "2022-09-04T14:37:12.542512Z",
"structure_string": "Dy6 S8\n1.0\n6.765015 -0.000000 -2.391794\n-3.382507 5.858674 -2.391794\n0.000000 0.000000 7.175381\nDy S\n6 8\ndirect\n0.124999 0.749999 0.875000 Dy\n0.624999 0.375000 0.250000 Dy\n0.375000 0.250000 0.625000 Dy\n0.749999 0.874999 0.125000 Dy\n0.249999 0.625000 0.375000 Dy\n0.874999 0.125000 0.750000 Dy\n0.643347 0.643347 0.643348 S\n-0.000001 0.856651 0.500000 S\n0.856651 0.500000 0.000000 S\n-0.000000 0.356652 0.500000 S\n0.500000 -0.000000 0.856652 S\n0.500000 -0.000000 0.356652 S\n0.356651 0.500000 0.000000 S\n0.143348 0.143348 0.143348 S\n",
"nsites": 14,
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"elements": [
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"S"
],
"chemical_system": "Dy-S",
"density": 7.1908048670736,
"density_atomic": 0.049228315206448416,
"volume": 284.38917605220297,
"volume_molar": 12.233083205762766,
"formula_full": "Dy6 S8",
"formula_reduced": "Dy3S4",
"formula_anonymous": "A3B4",
"energy_above_hull": 1.6152570714285712,
"spacegroup": 220
},
{
"id": "jvasp-11505",
"created_at": "2022-09-04T14:37:07.331611Z",
"updated_at": "2022-09-04T14:37:07.331635Z",
"structure_string": "Ca2 Ni4 O8\n1.0\n5.275491 0.000006 3.045879\n1.758498 4.973714 3.045886\n0.000090 0.000072 6.091603\nCa Ni O\n2 4 8\ndirect\n0.874998 0.874993 0.874997 Ca\n0.125002 0.125006 0.125004 Ca\n0.500000 0.000000 0.500000 Ni\n0.000000 0.499999 0.500000 Ni\n0.500000 0.500000 1.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.728687 0.728687 0.728686 O\n0.271309 0.271310 0.686068 O\n0.271310 0.686068 0.271310 O\n0.686068 0.271311 0.271310 O\n0.728690 0.313932 0.728690 O\n0.313932 0.728689 0.728690 O\n0.271314 0.271313 0.271313 O\n0.728690 0.728690 0.313933 O\n",
"nsites": 14,
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"elements": [
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"O"
],
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"density": 4.601609734833729,
"density_atomic": 0.08759084652172132,
"volume": 159.8340529398605,
"volume_molar": 6.875308321750941,
"formula_full": "Ca2 Ni4 O8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 227
},
{
"id": "jvasp-59874",
"created_at": "2022-09-04T14:37:06.065073Z",
"updated_at": "2022-09-04T14:37:06.065099Z",
"structure_string": "Y2 Mn4 S8\n1.0\n6.364087 -0.000000 -3.341227\n-1.754187 6.117552 -3.341227\n0.026657 0.035375 7.782278\nY Mn S\n2 4 8\ndirect\n0.375001 0.625001 0.750000 Y\n0.624999 0.375000 0.250000 Y\n-0.000000 0.500001 0.000001 Mn\n0.000001 0.000000 0.500000 Mn\n0.500002 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.772122 0.791043 0.544244 S\n0.746799 0.227880 0.955758 S\n0.208959 0.227880 0.955757 S\n0.227879 0.208958 0.455757 S\n0.227877 0.746797 0.455755 S\n0.253201 0.772121 0.044244 S\n0.772122 0.253202 0.544244 S\n0.791042 0.772122 0.044243 S\n",
"nsites": 14,
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"elements": [
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"Mn",
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],
"chemical_system": "Mn-S-Y",
"density": 3.5670643530383055,
"density_atomic": 0.04597867340494298,
"volume": 304.48899377107557,
"volume_molar": 13.09768271685843,
"formula_full": "Y2 Mn4 S8",
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"formula_anonymous": "AB2C4",
"energy_above_hull": 2.9472157046798024,
"spacegroup": 141
},
{
"id": "jvasp-11014",
"created_at": "2022-09-04T14:37:12.522099Z",
"updated_at": "2022-09-04T14:37:12.522125Z",
"structure_string": "Mn4 Zn2 O8\n1.0\n5.094328 -0.000000 -2.674587\n-1.404192 4.896981 -2.674587\n0.004585 0.006084 6.197649\nMn Zn O\n4 2 8\ndirect\n-0.000001 -0.000000 0.500000 Mn\n0.000000 0.500000 -0.000000 Mn\n0.500000 -0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.374999 0.624999 0.749999 Zn\n0.625000 0.375000 0.249999 Zn\n0.754813 0.779348 0.509625 O\n0.769724 0.245186 0.990373 O\n0.220651 0.245186 0.990373 O\n0.245187 0.220651 0.490374 O\n0.245187 0.769724 0.490373 O\n0.230276 0.754813 0.009625 O\n0.754813 0.230275 0.509625 O\n0.779349 0.754813 0.009625 O\n",
"nsites": 14,
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"elements": [
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"Zn",
"O"
],
"chemical_system": "Mn-O-Zn",
"density": 5.13431622003108,
"density_atomic": 0.09045243722328766,
"volume": 154.77747675764778,
"volume_molar": 6.657798225087024,
"formula_full": "Mn4 Zn2 O8",
"formula_reduced": "Mn2ZnO4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.448344126108374,
"spacegroup": 141
},
{
"id": "jvasp-85269",
"created_at": "2022-09-04T14:37:12.513871Z",
"updated_at": "2022-09-04T14:37:12.513892Z",
"structure_string": "Rb4 Cu2 Br4 Cl4\n1.0\n6.493311 -0.000000 -2.893462\n-0.000000 7.109268 0.000000\n0.105199 -0.000000 8.968732\nRb Cu Br Cl\n4 2 4 4\ndirect\n0.134592 0.500000 0.269183 Rb\n0.634592 0.000000 0.269183 Rb\n0.865408 0.500000 0.730817 Rb\n0.365408 0.000000 0.730817 Rb\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.000000 Cu\n0.156996 0.000000 0.313991 Br\n0.843004 0.000000 0.686009 Br\n0.656996 0.500000 0.313991 Br\n0.343004 0.500000 0.686009 Br\n0.772790 0.227199 0.000000 Cl\n0.227210 0.772801 0.000000 Cl\n0.272790 0.272801 0.000000 Cl\n0.727210 0.727200 0.000000 Cl\n",
"nsites": 14,
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"elements": [
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"Cu",
"Br",
"Cl"
],
"chemical_system": "Br-Cl-Cu-Rb",
"density": 3.712175628308957,
"density_atomic": 0.03363890569272459,
"volume": 416.1847631989977,
"volume_molar": 17.902308758225942,
"formula_full": "Rb4 Cu2 Br4 Cl4",
"formula_reduced": "Rb2Cu(BrCl)2",
"formula_anonymous": "AB2C2D2",
"energy_above_hull": 0.0,
"spacegroup": 64
},
{
"id": "jvasp-34341",
"created_at": "2022-09-04T14:37:15.496374Z",
"updated_at": "2022-09-04T14:37:15.496394Z",
"structure_string": "Mg4 Si2 O8\n1.0\n4.753876 -0.000033 -0.000058\n0.000000 5.291152 -3.043863\n-0.000097 -0.009687 6.103902\nMg Si O\n4 2 8\ndirect\n0.500000 0.500000 0.000000 Mg\n0.500000 0.000000 -0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.500000 -0.000000 0.500000 Mg\n0.097775 0.666670 0.333340 Si\n0.902225 0.333330 0.666659 Si\n0.241927 0.333326 0.666653 O\n0.741696 0.190207 0.809804 O\n0.741696 0.619596 0.809804 O\n0.258332 0.809810 0.619622 O\n0.758073 0.666674 0.333347 O\n0.258304 0.809792 0.190196 O\n0.258304 0.380403 0.190196 O\n0.741669 0.190189 0.380378 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 3.0460914084926576,
"density_atomic": 0.0912681138255971,
"volume": 153.3942076063103,
"volume_molar": 6.5982964998133085,
"formula_full": "Mg4 Si2 O8",
"formula_reduced": "Mg2SiO4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.4015000999999998,
"spacegroup": 164
},
{
"id": "jvasp-11025",
"created_at": "2022-09-04T14:37:09.136810Z",
"updated_at": "2022-09-04T14:37:09.136837Z",
"structure_string": "Ca2 Co4 O8\n1.0\n2.908223 0.001289 0.001200\n1.450971 6.864994 -0.024553\n1.449719 2.652693 7.616114\nCa Co O\n2 4 8\ndirect\n0.623055 0.909629 0.854134 Ca\n0.392704 0.059174 0.165162 Ca\n0.429041 0.370722 0.781019 Co\n0.845950 0.788010 0.529897 Co\n0.169807 0.180797 0.489400 Co\n0.586711 0.598087 0.238281 Co\n0.139005 0.424993 0.306783 O\n0.580620 0.228659 0.619924 O\n0.435135 0.740145 0.399379 O\n0.876750 0.543813 0.712514 O\n0.950103 0.189961 0.919624 O\n0.238917 0.887008 0.644985 O\n0.065643 0.778857 0.099679 O\n0.776840 0.081794 0.374315 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 4.842150213663687,
"density_atomic": 0.09197032577961807,
"volume": 152.22301194786675,
"volume_molar": 6.547917177580111,
"formula_full": "Ca2 Co4 O8",
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"spacegroup": 12
},
{
"id": "jvasp-57990",
"created_at": "2022-09-04T14:37:09.127341Z",
"updated_at": "2022-09-04T14:37:09.127360Z",
"structure_string": "Mg2 Mn4 S8\n1.0\n6.430748 -0.000000 -3.376225\n-1.772561 6.181631 -3.376225\n-0.297823 -0.395225 7.245218\nMg Mn S\n2 4 8\ndirect\n0.375001 0.625001 0.750002 Mg\n0.625000 0.375000 0.250001 Mg\n0.000000 0.000000 0.500001 Mn\n0.000000 0.500000 0.000000 Mn\n0.500001 0.000000 0.500001 Mn\n0.000000 0.000000 0.000000 Mn\n0.761505 0.784585 0.523010 S\n0.761578 0.238497 0.976994 S\n0.215417 0.238497 0.976994 S\n0.238497 0.215416 0.476993 S\n0.238497 0.761578 0.476993 S\n0.238423 0.761504 0.023009 S\n0.761505 0.238423 0.523009 S\n0.784585 0.761504 0.023009 S\n",
"nsites": 14,
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],
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"volume": 270.8536343928305,
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"formula_full": "Mg2 Mn4 S8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 227
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{
"id": "jvasp-29794",
"created_at": "2022-09-04T14:37:14.196415Z",
"updated_at": "2022-09-04T14:37:14.196441Z",
"structure_string": "Al2 H6 O6\n1.0\n4.796775 0.076284 1.067026\n2.115550 4.349688 1.847419\n-0.376754 0.353489 5.139219\nAl H O\n2 6 6\ndirect\n0.671227 0.659884 0.000565 Al\n0.352032 0.301771 0.002513 Al\n0.624519 0.153022 0.577170 H\n0.390831 0.812554 0.414986 H\n-0.061062 0.292582 0.762473 H\n0.040558 0.522169 0.393557 H\n0.142812 0.859763 0.780881 H\n0.876820 0.079066 0.230366 H\n0.650524 0.069304 0.786135 O\n0.380086 0.896634 0.205619 O\n-0.011725 0.450836 0.772047 O\n0.032081 0.517322 0.206473 O\n0.360102 0.700669 0.776149 O\n0.665569 0.256908 0.217844 O\n",
"nsites": 14,
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],
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"density": 2.4495002248001936,
"density_atomic": 0.13237684011697493,
"volume": 105.75868095679641,
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"formula_full": "Al2 H6 O6",
"formula_reduced": "Al(HO)3",
"formula_anonymous": "AB3C3",
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"spacegroup": 1
},
{
"id": "jvasp-34647",
"created_at": "2022-09-04T14:37:14.157048Z",
"updated_at": "2022-09-04T14:37:14.157068Z",
"structure_string": "Mg2 Al4 O8\n1.0\n2.798040 0.000000 0.000000\n-1.399020 4.624381 0.000000\n0.000000 0.000000 9.445809\nMg Al O\n2 4 8\ndirect\n0.611660 0.223319 0.250000 Mg\n0.388340 0.776681 0.750000 Mg\n0.134187 0.268373 0.926726 Al\n0.865813 0.731626 0.426726 Al\n0.865813 0.731626 0.073274 Al\n0.134187 0.268373 0.573274 Al\n0.769972 0.539943 0.889811 O\n0.769972 0.539943 0.610189 O\n0.230028 0.460056 0.389811 O\n0.047518 0.095035 0.750000 O\n0.230028 0.460056 0.110189 O\n0.500000 0.000000 0.500000 O\n0.500000 0.000000 0.000000 O\n0.952482 0.904965 0.250000 O\n",
"nsites": 14,
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"elements": [
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],
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"volume": 122.2212402752895,
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"formula_full": "Mg2 Al4 O8",
"formula_reduced": "MgAl2O4",
"formula_anonymous": "AB2C4",
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"spacegroup": 63
}
]
}