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{
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{
"id": "jvasp-117406",
"created_at": "2022-09-04T14:38:26.435574Z",
"updated_at": "2022-09-04T14:38:26.435601Z",
"structure_string": "K6 Nd2 V4 O16\n1.0\n5.934201 -0.000000 0.000000\n0.000000 7.528215 0.108744\n-0.000000 -0.027621 9.940754\nK Nd V O\n6 2 4 16\ndirect\n0.250000 0.133670 0.087883 K\n0.750000 0.866329 0.912116 K\n0.250000 0.684408 0.420407 K\n0.750000 0.315591 0.579592 K\n0.250000 0.994528 0.690869 K\n0.750000 0.005472 0.309130 K\n0.750000 0.507651 0.206939 Nd\n0.250000 0.492349 0.793061 Nd\n0.750000 0.304052 0.923123 V\n0.250000 0.695947 0.076877 V\n0.750000 0.743114 0.586915 V\n0.250000 0.256885 0.413084 V\n0.250000 0.472331 0.044673 O\n0.750000 0.527669 0.955326 O\n0.510444 0.246188 0.833765 O\n0.010444 0.753811 0.166234 O\n0.489556 0.753811 0.166234 O\n0.989556 0.246188 0.833765 O\n0.750000 0.968250 0.592543 O\n0.489082 0.337865 0.331351 O\n0.750000 0.671236 0.421477 O\n0.250000 0.328763 0.578522 O\n0.510918 0.662134 0.668648 O\n0.010918 0.337865 0.331351 O\n0.750000 0.206091 0.081319 O\n0.989081 0.662134 0.668648 O\n0.250000 0.031749 0.407457 O\n0.250000 0.793908 0.918680 O\n",
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],
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"density_atomic": 0.06304737483456856,
"volume": 444.11048157785854,
"volume_molar": 9.55177083233304,
"formula_full": "K6 Nd2 V4 O16",
"formula_reduced": "K3NdV2O8",
"formula_anonymous": "AB2C3D8",
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"spacegroup": 11
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{
"id": "jvasp-117404",
"created_at": "2022-09-04T14:38:26.505068Z",
"updated_at": "2022-09-04T14:38:26.505090Z",
"structure_string": "Li4 Mn6 Te2 O16\n1.0\n5.527278 0.061799 1.648279\n-3.035501 4.999880 0.020186\n-0.329229 -0.260882 11.413485\nLi Mn Te O\n4 6 2 16\ndirect\n0.884722 0.940325 0.165240 Li\n0.902634 0.433908 0.652927 Li\n0.097377 0.566096 0.347061 Li\n0.115276 0.059674 0.834767 Li\n0.000003 0.500000 0.000001 Mn\n-0.000001 0.000000 0.499999 Mn\n0.499999 0.000002 0.500000 Mn\n0.500001 0.500000 0.499999 Mn\n0.499998 0.500000 0.000001 Mn\n0.499998 -0.000003 0.000001 Mn\n0.513993 0.740913 0.750165 Te\n0.486009 0.259090 0.249836 Te\n0.289914 0.606256 0.630778 O\n0.209126 0.364068 0.424855 O\n0.285207 0.864318 0.850468 O\n0.710086 0.393744 0.369222 O\n0.721659 0.857323 0.914373 O\n0.278342 0.142677 0.085629 O\n0.714795 0.135682 0.149533 O\n0.731762 0.361009 0.911884 O\n0.744838 0.601520 0.105204 O\n0.736962 0.083246 0.610547 O\n0.279392 0.136747 0.588832 O\n0.268238 0.638991 0.088119 O\n0.255164 0.398482 0.894798 O\n0.720608 0.863254 0.411165 O\n0.790874 0.635936 0.575143 O\n0.263037 0.916753 0.389450 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Te",
"O"
],
"chemical_system": "Li-Mn-O-Te",
"density": 4.484696817563974,
"density_atomic": 0.08706244556981202,
"volume": 321.6082412657232,
"volume_molar": 6.917036065993664,
"formula_full": "Li4 Mn6 Te2 O16",
"formula_reduced": "Li2Mn3TeO8",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": 2.9021955350574715,
"spacegroup": 2
},
{
"id": "jvasp-117402",
"created_at": "2022-09-04T14:38:26.534336Z",
"updated_at": "2022-09-04T14:38:26.534371Z",
"structure_string": "Na2 Mn4 O8\n1.0\n5.951856 -0.001168 0.000950\n-2.975589 4.203129 2.975921\n-0.001006 -0.000119 5.952607\nNa Mn O\n2 4 8\ndirect\n0.000027 0.000043 -0.000019 Na\n0.749977 0.499961 0.750017 Na\n0.374998 0.249999 0.375003 Mn\n0.875001 0.249996 0.375002 Mn\n0.375002 0.750001 0.374998 Mn\n0.375001 0.750002 0.875001 Mn\n0.144512 0.289026 0.145018 O\n0.605484 0.210971 0.184042 O\n0.565965 0.710969 0.144517 O\n0.144998 0.710966 0.144516 O\n0.605486 0.210970 0.604986 O\n0.144515 0.289026 0.565956 O\n0.605001 0.789037 0.605483 O\n0.184032 0.789030 0.605484 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"O"
],
"chemical_system": "Mn-Na-O",
"density": 4.39102620757368,
"density_atomic": 0.09402641102668916,
"volume": 148.8943356141301,
"volume_molar": 6.40473319596409,
"formula_full": "Na2 Mn4 O8",
"formula_reduced": "NaMn2O4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.569856783251231,
"spacegroup": 227
},
{
"id": "jvasp-117400",
"created_at": "2022-09-04T14:38:27.306933Z",
"updated_at": "2022-09-04T14:38:27.306959Z",
"structure_string": "Li8 Cr4 O8\n1.0\n2.868380 0.000098 0.000080\n-1.434381 6.913522 -2.432734\n-0.000225 0.163033 10.149526\nLi Cr O\n8 4 8\ndirect\n0.176932 0.353886 0.469170 Li\n0.426931 0.853884 0.719178 Li\n0.676933 0.353889 0.969168 Li\n0.926931 0.853883 0.219175 Li\n0.823068 0.646116 0.530825 Li\n0.073065 0.146110 0.780831 Li\n0.323071 0.646119 0.030824 Li\n0.573064 0.146108 0.280833 Li\n0.250008 0.500005 0.250000 Cr\n-0.000010 -0.000005 0.000000 Cr\n0.750014 0.500007 0.749999 Cr\n0.499987 -0.000008 0.500001 Cr\n0.713502 0.427059 0.359396 O\n0.963517 0.927066 0.609407 O\n0.213500 0.427062 0.859395 O\n0.463520 0.927068 0.109406 O\n0.286478 0.572932 0.640592 O\n0.536497 0.072941 0.890607 O\n0.786483 0.572932 0.140593 O\n0.036495 0.072936 0.390607 O\n",
"nsites": 20,
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"elements": [
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"Cr",
"O"
],
"chemical_system": "Cr-Li-O",
"density": 3.2118601533956497,
"density_atomic": 0.09880918762173746,
"volume": 202.41032723155507,
"volume_molar": 6.094717409330428,
"formula_full": "Li8 Cr4 O8",
"formula_reduced": "Li2CrO2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 1.95932288,
"spacegroup": 71
},
{
"id": "jvasp-11740",
"created_at": "2022-09-04T14:37:05.703504Z",
"updated_at": "2022-09-04T14:37:05.703543Z",
"structure_string": "Mg2 V4 O10\n1.0\n3.682639 -0.000000 0.000000\n-1.841319 5.045525 -0.000000\n-0.000000 0.000000 11.066877\nMg V O\n2 4 10\ndirect\n0.889416 0.778831 0.750000 Mg\n0.110585 0.221171 0.250000 Mg\n0.199187 0.398373 0.597521 V\n0.800815 0.601629 0.402478 V\n0.800815 0.601629 0.097522 V\n0.199187 0.398373 0.902480 V\n0.697751 0.395501 0.250000 O\n0.302251 0.604501 0.750000 O\n0.237588 0.475175 0.077074 O\n0.762414 0.524826 0.922926 O\n0.762414 0.524826 0.577074 O\n0.237588 0.475175 0.422925 O\n0.038790 0.077580 0.626594 O\n0.961210 0.922420 0.373406 O\n0.038790 0.077580 0.873407 O\n0.961210 0.922420 0.126595 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"V",
"O"
],
"chemical_system": "Mg-O-V",
"density": 3.330010221475374,
"density_atomic": 0.07780892031095818,
"volume": 205.63194985943852,
"volume_molar": 7.739653417542507,
"formula_full": "Mg2 V4 O10",
"formula_reduced": "MgV2O5",
"formula_anonymous": "AB2C5",
"energy_above_hull": 2.57192811875,
"spacegroup": 63
},
{
"id": "jvasp-1174",
"created_at": "2022-09-04T14:36:16.837389Z",
"updated_at": "2022-09-04T14:36:16.837403Z",
"structure_string": "Ga1 As1\n1.0\n3.509895 -0.000000 2.026440\n1.169965 3.309161 2.026440\n-0.000000 -0.000000 4.052878\nGa As\n1 1\ndirect\n0.000000 0.000000 0.000000 Ga\n0.250001 0.250000 0.250000 As\n",
"nsites": 2,
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"elements": [
"Ga",
"As"
],
"chemical_system": "As-Ga",
"density": 5.102414894218731,
"density_atomic": 0.042486841153454,
"volume": 47.073398391195965,
"volume_molar": 14.174131558166982,
"formula_full": "Ga1 As1",
"formula_reduced": "GaAs",
"formula_anonymous": "AB",
"energy_above_hull": 0.4578520375000001,
"spacegroup": 216
},
{
"id": "jvasp-117399",
"created_at": "2022-09-04T14:38:26.451295Z",
"updated_at": "2022-09-04T14:38:26.451326Z",
"structure_string": "Ba2 Y2 Mn2 Co2 O10\n1.0\n5.169246 -0.059539 1.767628\n-0.550260 5.136205 1.779199\n-0.020934 -0.042312 8.502245\nBa Y Mn Co O\n2 2 2 2 10\ndirect\n0.006656 0.006655 0.986709 Ba\n0.506649 0.506633 0.986710 Ba\n0.247740 0.247731 0.504523 Y\n0.747732 0.747749 0.504524 Y\n0.362618 0.862608 0.274756 Mn\n0.867500 0.367505 0.265004 Mn\n0.138420 0.638426 0.723151 Co\n0.651393 0.151399 0.697217 Co\n0.097464 0.597448 0.314844 O\n0.587698 0.087703 0.314834 O\n0.408772 0.400201 0.691019 O\n0.900216 0.908797 0.690997 O\n0.484990 0.984949 0.030050 O\n0.408785 0.908785 0.690991 O\n-0.002007 0.498021 0.004014 O\n0.097485 0.087687 0.314814 O\n0.900218 0.400236 0.690995 O\n0.587682 0.597478 0.314848 O\n",
"nsites": 18,
"nelements": 5,
"elements": [
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"Y",
"Mn",
"Co",
"O"
],
"chemical_system": "Ba-Co-Mn-O-Y",
"density": 6.17118215230401,
"density_atomic": 0.07961739597165947,
"volume": 226.08124493806935,
"volume_molar": 7.563850445628285,
"formula_full": "Ba2 Y2 Mn2 Co2 O10",
"formula_reduced": "BaYMnCoO5",
"formula_anonymous": "ABCDE5",
"energy_above_hull": 2.6492674512643672,
"spacegroup": 107
},
{
"id": "jvasp-117398",
"created_at": "2022-09-04T14:38:26.478311Z",
"updated_at": "2022-09-04T14:38:26.478332Z",
"structure_string": "Co6 O4 F8\n1.0\n4.484015 -0.000277 -0.000545\n0.000590 9.119183 -0.052996\n0.000569 0.037629 4.488073\nCo O F\n6 4 8\ndirect\n0.032887 0.659001 0.038013 Co\n0.532886 0.507665 0.461985 Co\n-0.000009 0.333329 -0.000028 Co\n0.499992 0.833337 0.500026 Co\n0.967113 0.007663 0.962002 Co\n0.467113 0.159003 0.537992 Co\n0.164993 0.167342 0.807179 O\n0.664995 0.999324 0.692818 O\n0.834999 0.499320 0.192788 O\n0.335000 0.667345 0.307211 O\n0.699614 0.339582 0.692184 F\n0.764060 0.169932 0.216626 F\n0.264058 -0.003266 0.283371 F\n0.735939 0.669944 0.716646 F\n0.235937 0.496722 0.783352 F\n0.800409 0.839584 0.192260 F\n0.300409 0.327081 0.307735 F\n0.199614 0.827083 0.807816 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
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],
"chemical_system": "Co-F-O",
"density": 5.153506242565723,
"density_atomic": 0.0980772852666688,
"volume": 183.52873400868114,
"volume_molar": 6.140199276138205,
"formula_full": "Co6 O4 F8",
"formula_reduced": "Co3(OF2)2",
"formula_anonymous": "A2B3C4",
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"spacegroup": 14
},
{
"id": "jvasp-117397",
"created_at": "2022-09-04T14:38:26.466608Z",
"updated_at": "2022-09-04T14:38:26.466623Z",
"structure_string": "Li8 Mn4 O4 F12\n1.0\n5.117299 -0.024434 -0.969565\n-2.341510 5.483746 -1.045428\n0.087955 0.004795 10.312150\nLi Mn O F\n8 4 4 12\ndirect\n0.250000 0.375001 0.250000 Li\n0.250002 0.875000 0.250000 Li\n0.750000 0.625003 0.750001 Li\n0.750000 0.125003 0.750000 Li\n0.311639 0.801001 0.862534 Li\n0.311638 0.301000 0.862534 Li\n0.188363 0.449002 0.637466 Li\n0.188362 0.949002 0.637466 Li\n0.856400 0.550809 0.377855 Mn\n0.643603 0.699193 0.122146 Mn\n0.856402 0.050811 0.377855 Mn\n0.643600 0.199190 0.122146 Mn\n0.574652 0.732222 0.299462 O\n0.574651 0.232219 0.299460 O\n0.925352 0.017783 0.200541 O\n0.925351 0.517781 0.200539 O\n0.443619 0.790130 0.699028 F\n0.443619 0.290129 0.699028 F\n0.056384 0.459873 0.800973 F\n0.056383 0.959873 0.800973 F\n0.849780 0.586379 0.560089 F\n0.849781 0.086379 0.560088 F\n0.650223 0.663624 0.939912 F\n0.650222 0.163623 0.939913 F\n0.338110 0.376883 0.068696 F\n0.338111 0.876884 0.068696 F\n0.161891 0.373118 0.431304 F\n0.161892 0.873119 0.431305 F\n",
"nsites": 28,
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"elements": [
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],
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"density": 3.256029051447376,
"density_atomic": 0.09678679350863861,
"volume": 289.29566715629323,
"volume_molar": 6.222068674547525,
"formula_full": "Li8 Mn4 O4 F12",
"formula_reduced": "Li2MnOF3",
"formula_anonymous": "ABC2D3",
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"spacegroup": 2
},
{
"id": "jvasp-117396",
"created_at": "2022-09-04T14:38:27.294923Z",
"updated_at": "2022-09-04T14:38:27.294943Z",
"structure_string": "Zn2 Cu2 Si4 O12\n1.0\n6.528099 -0.008921 1.888233\n-0.130080 6.526809 1.888233\n-0.028826 -0.029366 5.278862\nZn Cu Si O\n2 2 4 12\ndirect\n0.763046 0.236954 0.749999 Zn\n0.236954 0.763046 0.249999 Zn\n0.895607 0.104393 0.249999 Cu\n0.104393 0.895607 0.749999 Cu\n0.386594 0.216171 0.243415 Si\n0.783829 0.613406 0.256584 Si\n0.216171 0.386594 0.743415 Si\n0.613406 0.783829 0.756584 Si\n0.790575 0.967661 0.634393 O\n0.032338 0.209424 0.865606 O\n0.137518 0.614930 0.626962 O\n0.385069 0.862482 0.873037 O\n0.862482 0.385070 0.373037 O\n0.677321 0.615816 0.011313 O\n0.322679 0.384183 0.988686 O\n0.615816 0.677321 0.511313 O\n0.209424 0.032339 0.365606 O\n0.384184 0.322679 0.488686 O\n0.614930 0.137518 0.126962 O\n0.967661 0.790576 0.134392 O\n",
"nsites": 20,
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"elements": [
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"Cu",
"Si",
"O"
],
"chemical_system": "Cu-O-Si-Zn",
"density": 4.137717856773442,
"density_atomic": 0.08863726037934468,
"volume": 225.6387428312331,
"volume_molar": 6.794141351195633,
"formula_full": "Zn2 Cu2 Si4 O12",
"formula_reduced": "ZnCu(SiO3)2",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.027864905,
"spacegroup": 15
},
{
"id": "jvasp-117395",
"created_at": "2022-09-04T14:38:49.813823Z",
"updated_at": "2022-09-04T14:38:49.813849Z",
"structure_string": "Mg2 Ti1 Mn3 S8\n1.0\n6.313812 0.006439 3.637580\n2.101402 5.954444 3.637077\n0.010133 0.008691 7.289411\nMg Ti Mn S\n2 1 3 8\ndirect\n0.872473 0.872437 0.872207 Mg\n0.127534 0.127558 0.127793 Mg\n0.500001 0.500004 0.499994 Ti\n0.499997 0.499999 0.000001 Mn\n0.999996 0.499994 0.500008 Mn\n0.500003 0.000002 0.499999 Mn\n0.736950 0.736982 0.736682 S\n0.261415 0.261527 0.719491 S\n0.261469 0.719275 0.261584 S\n0.719230 0.261456 0.261622 S\n0.738522 0.280721 0.738421 S\n0.280774 0.738548 0.738371 S\n0.263046 0.263016 0.263325 S\n0.738589 0.738473 0.280510 S\n",
"nsites": 14,
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"elements": [
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"Mn",
"S"
],
"chemical_system": "Mg-Mn-S-Ti",
"density": 3.142754958147125,
"density_atomic": 0.05117031296394678,
"volume": 273.5961378595441,
"volume_molar": 11.76881752558957,
"formula_full": "Mg2 Ti1 Mn3 S8",
"formula_reduced": "Mg2TiMn3S8",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": 2.575171296962233,
"spacegroup": 166
},
{
"id": "jvasp-117394",
"created_at": "2022-09-04T14:38:27.252775Z",
"updated_at": "2022-09-04T14:38:27.252801Z",
"structure_string": "Zr2 Cr2 Ag2 S8\n1.0\n12.648823 0.000000 -6.114781\n0.000000 3.593641 0.000000\n-0.079978 -0.000000 6.171207\nZr Cr Ag S\n2 2 2 8\ndirect\n0.752012 0.000000 0.754970 Zr\n0.747988 0.500000 0.245030 Zr\n0.242009 0.000000 0.226927 Cr\n0.257991 0.500000 0.773073 Cr\n0.015525 0.500000 0.501763 Ag\n0.484474 0.000000 0.498237 Ag\n0.142899 0.500000 0.973712 S\n0.873599 0.500000 0.038767 S\n0.626401 0.000000 0.961233 S\n0.357101 0.000000 0.026288 S\n0.154458 0.000000 0.487841 S\n0.871084 0.000000 0.541007 S\n0.628915 0.500000 0.458994 S\n0.345541 0.500000 0.512160 S\n",
"nsites": 14,
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"elements": [
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"S"
],
"chemical_system": "Ag-Cr-S-Zr",
"density": 4.519514603376853,
"density_atomic": 0.05022299344025439,
"volume": 278.75678132675415,
"volume_molar": 11.990804106816093,
"formula_full": "Zr2 Cr2 Ag2 S8",
"formula_reduced": "ZrCrAgS4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.5346984514285724,
"spacegroup": 11
}
]
}