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{
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{
"id": "jvasp-30191",
"created_at": "2022-09-04T14:38:09.114291Z",
"updated_at": "2022-09-04T14:38:09.114310Z",
"structure_string": "Mg4 Cl8 O4\n1.0\n7.501112 0.000000 -0.773037\n0.000000 5.527039 0.000000\n-1.270631 0.000000 7.697483\nMg Cl O\n4 8 4\ndirect\n0.163552 0.741652 0.830138 Mg\n0.163552 0.758349 0.330138 Mg\n0.836448 0.241652 0.669861 Mg\n0.836448 0.258349 0.169862 Mg\n0.192153 0.284377 0.959047 Cl\n0.192153 0.215623 0.459048 Cl\n0.357898 0.768377 0.630914 Cl\n0.357898 0.731623 0.130914 Cl\n0.642102 0.268377 0.869085 Cl\n0.642102 0.231623 0.369085 Cl\n0.807847 0.784377 0.540952 Cl\n0.807847 0.715623 0.040953 Cl\n0.940894 0.576551 0.679466 O\n0.940894 0.923449 0.179466 O\n0.059105 0.076551 0.820533 O\n0.059105 0.423449 0.320533 O\n",
"nsites": 16,
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"elements": [
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"chemical_system": "Cl-Mg-O",
"density": 2.3547195215833083,
"density_atomic": 0.05100405147070778,
"volume": 313.7005696339434,
"volume_molar": 11.807181167673681,
"formula_full": "Mg4 Cl8 O4",
"formula_reduced": "MgCl2O",
"formula_anonymous": "ABC2",
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"spacegroup": 14
},
{
"id": "jvasp-44638",
"created_at": "2022-09-04T14:38:09.117030Z",
"updated_at": "2022-09-04T14:38:09.117051Z",
"structure_string": "Li4 Nb1 Fe3 O8\n1.0\n5.004955 0.032660 0.102705\n0.058586 5.422264 0.066603\n0.151915 0.155207 6.602663\nLi Nb Fe O\n4 1 3 8\ndirect\n-0.008695 0.077670 0.384163 Li\n0.514187 0.434413 0.876227 Li\n-0.010492 0.580002 0.125153 Li\n0.518080 0.900293 0.625104 Li\n0.489003 0.929692 0.126584 Nb\n0.030068 0.117433 0.813352 Fe\n0.460401 0.428883 0.425022 Fe\n0.042199 0.521125 0.626088 Fe\n0.627198 0.077991 0.878909 O\n0.597869 0.085955 0.363108 O\n0.123581 0.436625 0.891430 O\n0.099678 0.422726 0.362062 O\n0.655432 0.564351 0.622468 O\n0.595546 0.595309 0.140590 O\n0.125917 0.890565 0.621861 O\n0.113649 0.936965 0.117874 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Nb",
"Fe",
"O"
],
"chemical_system": "Fe-Li-Nb-O",
"density": 3.8602013796993844,
"density_atomic": 0.08936720300977746,
"volume": 179.0365980039621,
"volume_molar": 6.738647464821217,
"formula_full": "Li4 Nb1 Fe3 O8",
"formula_reduced": "Li4NbFe3O8",
"formula_anonymous": "AB3C4D8",
"energy_above_hull": 2.8343964937499995,
"spacegroup": 1
},
{
"id": "jvasp-10783",
"created_at": "2022-09-04T14:38:09.124385Z",
"updated_at": "2022-09-04T14:38:09.124402Z",
"structure_string": "Y4 Mg8\n1.0\n3.018114 -5.227526 -0.000000\n3.018114 5.227526 0.000000\n0.000000 -0.000000 9.786138\nY Mg\n4 8\ndirect\n0.333332 0.666666 0.065300 Y\n0.666666 0.333332 0.565300 Y\n0.666666 0.333332 0.934700 Y\n0.333332 0.666666 0.434700 Y\n0.000000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.342250 0.171125 0.250000 Mg\n0.171125 0.342250 0.750000 Mg\n0.171124 0.828874 0.750000 Mg\n0.828874 0.171124 0.250000 Mg\n0.828874 0.657749 0.250000 Mg\n0.657749 0.828874 0.750000 Mg\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Y",
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],
"chemical_system": "Mg-Y",
"density": 2.957935322519523,
"density_atomic": 0.0388604721797765,
"volume": 308.7970713398835,
"volume_molar": 15.496828582371165,
"formula_full": "Y4 Mg8",
"formula_reduced": "YMg2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.6676784404761904,
"spacegroup": 194
},
{
"id": "jvasp-44643",
"created_at": "2022-09-04T14:38:09.136656Z",
"updated_at": "2022-09-04T14:38:09.136682Z",
"structure_string": "Li2 Cr1 Ni1 O4\n1.0\n5.043899 -0.181378 -0.000000\n2.044375 4.614580 0.000000\n-3.544137 -2.216602 2.828355\nLi Cr Ni O\n2 1 1 4\ndirect\n0.249999 0.750000 0.500001 Li\n0.500000 0.500000 -0.000000 Li\n0.750000 0.250000 0.500001 Cr\n0.000000 0.000000 0.000000 Ni\n0.516698 0.016698 0.500001 O\n0.232412 0.232412 -0.000000 O\n0.983302 0.483302 0.500001 O\n0.767588 0.767588 -0.000000 O\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Li",
"Cr",
"Ni",
"O"
],
"chemical_system": "Cr-Li-Ni-O",
"density": 4.681908018953499,
"density_atomic": 0.11961709156061877,
"volume": 66.8800745414029,
"volume_molar": 5.0345152865952585,
"formula_full": "Li2 Cr1 Ni1 O4",
"formula_reduced": "Li2CrNiO4",
"formula_anonymous": "ABC2D4",
"energy_above_hull": 2.222826725,
"spacegroup": 119
},
{
"id": "jvasp-46674",
"created_at": "2022-09-04T14:38:09.140117Z",
"updated_at": "2022-09-04T14:38:09.140139Z",
"structure_string": "Li8 Mn2 O6 F2\n1.0\n4.056123 3.470151 0.000000\n-4.056123 3.470151 0.000000\n0.000000 0.000000 6.386150\nLi Mn O F\n8 2 6 2\ndirect\n0.168136 0.846363 0.497721 Li\n0.153637 0.831864 0.997721 Li\n0.574045 0.879395 0.240347 Li\n0.120605 0.425954 0.740347 Li\n0.879395 0.574045 0.240347 Li\n0.425954 0.120605 0.740347 Li\n0.831864 0.153637 0.997721 Li\n0.846363 0.168136 0.497721 Li\n0.634338 0.634338 0.779221 Mn\n0.365662 0.365662 0.279221 Mn\n0.331041 0.759011 0.752327 O\n0.240989 0.668959 0.252327 O\n0.783130 0.783130 0.013200 O\n0.216869 0.216869 0.513200 O\n0.668959 0.240989 0.252327 O\n0.759011 0.331041 0.752327 O\n0.208517 0.208517 0.976787 F\n0.791482 0.791482 0.476787 F\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 2.765466306476859,
"density_atomic": 0.10012531718610805,
"volume": 179.77471139035174,
"volume_molar": 6.0146034282281855,
"formula_full": "Li8 Mn2 O6 F2",
"formula_reduced": "Li4MnO3F",
"formula_anonymous": "ABC3D4",
"energy_above_hull": 1.6111575582088125,
"spacegroup": 36
},
{
"id": "jvasp-47237",
"created_at": "2022-09-04T14:38:09.140506Z",
"updated_at": "2022-09-04T14:38:09.140536Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n7.124838 -0.000000 -0.000000\n0.000000 7.124838 -0.000000\n-0.000000 -0.000000 7.124838\nLi Mn P O\n4 4 4 16\ndirect\n0.202298 0.702298 0.797703 Li\n0.297703 0.297703 0.297703 Li\n0.702298 0.797703 0.202298 Li\n0.797703 0.202298 0.702298 Li\n0.272459 0.727541 0.227541 Mn\n0.227541 0.272459 0.727541 Mn\n0.772459 0.772459 0.772459 Mn\n0.727541 0.227541 0.272459 Mn\n0.529893 0.470107 0.970107 P\n0.470107 0.970107 0.529893 P\n0.970107 0.529893 0.470107 P\n0.029893 0.029893 0.029893 P\n0.822007 0.021348 0.101886 O\n0.898114 0.322007 0.478652 O\n0.601887 0.677993 0.978653 O\n0.677993 0.978653 0.601887 O\n0.651468 0.348532 0.848532 O\n0.478652 0.898114 0.322007 O\n0.521348 0.398114 0.177993 O\n0.151468 0.151468 0.151468 O\n0.322007 0.478652 0.898114 O\n0.398114 0.177993 0.521348 O\n0.101886 0.822007 0.021348 O\n0.177993 0.521348 0.398114 O\n0.848532 0.651468 0.348532 O\n0.978653 0.601887 0.677993 O\n0.348532 0.848532 0.651468 O\n0.021348 0.101886 0.822007 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.880512448983948,
"density_atomic": 0.07741641374444026,
"volume": 361.68040659221117,
"volume_molar": 7.778893995115456,
"formula_full": "Li4 Mn4 P4 O16",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 198
},
{
"id": "jvasp-37087",
"created_at": "2022-09-04T14:38:09.141175Z",
"updated_at": "2022-09-04T14:38:09.141202Z",
"structure_string": "Sm2 Ga2\n1.0\n0.000000 0.000000 4.118811\n4.406815 -0.000000 0.000000\n-2.203407 5.529296 -0.000000\nSm Ga\n2 2\ndirect\n0.250000 0.140178 0.280357 Sm\n0.750000 0.859821 0.719644 Sm\n0.250000 0.425601 0.851204 Ga\n0.750000 0.574397 0.148796 Ga\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Sm",
"Ga"
],
"chemical_system": "Ga-Sm",
"density": 7.282811476243708,
"density_atomic": 0.03985597783894206,
"volume": 100.3613564861962,
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"formula_full": "Sm2 Ga2",
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},
{
"id": "jvasp-46889",
"created_at": "2022-09-04T14:38:09.141470Z",
"updated_at": "2022-09-04T14:38:09.141487Z",
"structure_string": "Li4 Ni3 O2 F6\n1.0\n5.099952 -0.004421 -0.004536\n-0.884988 -5.015197 0.004945\n-1.706288 0.270166 -5.596808\nLi Ni O F\n4 3 2 6\ndirect\n0.981899 0.261946 0.872488 Li\n0.018100 0.738053 0.127514 Li\n0.988041 0.239066 0.369444 Li\n0.011958 0.760933 0.630558 Li\n0.500000 -0.000000 0.000000 Ni\n0.501894 0.499189 0.239711 Ni\n0.498105 0.500811 0.760291 Ni\n0.725318 0.361026 0.055964 O\n0.274682 0.638973 0.944038 O\n0.231471 0.130506 0.174910 F\n0.779645 0.867525 0.310648 F\n0.760779 0.399583 0.566247 F\n0.239220 0.600417 0.433755 F\n0.768529 0.869494 0.825092 F\n0.220354 0.132475 0.689354 F\n",
"nsites": 15,
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"elements": [
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"O",
"F"
],
"chemical_system": "F-Li-Ni-O",
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"density_atomic": 0.10474417222352998,
"volume": 143.20605797513156,
"volume_molar": 5.749380258739752,
"formula_full": "Li4 Ni3 O2 F6",
"formula_reduced": "Li4Ni3(OF3)2",
"formula_anonymous": "A2B3C4D6",
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"spacegroup": 2
},
{
"id": "jvasp-24778",
"created_at": "2022-09-04T14:38:09.141686Z",
"updated_at": "2022-09-04T14:38:09.141709Z",
"structure_string": "U2 Re2 B6\n1.0\n2.542200 -4.403219 0.000000\n2.542200 4.403219 -0.000000\n-0.000000 0.000000 5.128501\nU Re B\n2 2 6\ndirect\n0.666667 0.333333 0.250000 U\n0.333333 0.666667 0.750000 U\n0.000000 0.000000 0.500000 Re\n0.000000 0.000000 0.000000 Re\n0.558846 0.779424 0.250000 B\n0.779424 0.220576 0.750000 B\n0.779424 0.558846 0.750000 B\n0.220576 0.441154 0.250000 B\n0.441154 0.220576 0.750000 B\n0.220576 0.779424 0.250000 B\n",
"nsites": 10,
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"elements": [
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"Re",
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],
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"density": 13.209308958070894,
"density_atomic": 0.08709627059495036,
"volume": 114.81547868456927,
"volume_molar": 6.914349740652558,
"formula_full": "U2 Re2 B6",
"formula_reduced": "UReB3",
"formula_anonymous": "ABC3",
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{
"id": "jvasp-14545",
"created_at": "2022-09-04T14:38:09.145792Z",
"updated_at": "2022-09-04T14:38:09.145819Z",
"structure_string": "U1 S1\n1.0\n3.359002 0.000000 1.939321\n1.119668 3.166898 1.939321\n0.000000 0.000000 3.878642\nU S\n1 1\ndirect\n0.500000 0.500000 0.500000 U\n0.000000 0.000000 0.000000 S\n",
"nsites": 2,
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],
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"density": 10.870258083565345,
"density_atomic": 0.04847367665519055,
"volume": 41.25950697378843,
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"formula_full": "U1 S1",
"formula_reduced": "US",
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"energy_above_hull": 1.888733,
"spacegroup": 225
},
{
"id": "jvasp-18368",
"created_at": "2022-09-04T14:38:09.148733Z",
"updated_at": "2022-09-04T14:38:09.148759Z",
"structure_string": "K2 Os1 Cl6\n1.0\n5.939994 -0.000000 3.429457\n1.979998 5.600280 3.429457\n0.000000 -0.000000 6.858914\nK Os Cl\n2 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.000000 0.000000 0.000000 Os\n0.757416 0.242584 0.757416 Cl\n0.757416 0.242584 0.242584 Cl\n0.757416 0.757416 0.242584 Cl\n0.242584 0.757416 0.242584 Cl\n0.242584 0.242584 0.757416 Cl\n0.242584 0.757416 0.757416 Cl\n",
"nsites": 9,
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"elements": [
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],
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"density_atomic": 0.03944494950409865,
"volume": 228.16609257073145,
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"formula_full": "K2 Os1 Cl6",
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"spacegroup": 225
},
{
"id": "jvasp-55713",
"created_at": "2022-09-04T14:38:09.149550Z",
"updated_at": "2022-09-04T14:38:09.149573Z",
"structure_string": "Ca4 Mg4 Ni4 H16\n1.0\n6.688846 -0.000000 0.000000\n-0.000000 6.688846 0.000000\n0.000000 -0.000000 6.688846\nCa Mg Ni H\n4 4 4 16\ndirect\n0.660200 0.839801 0.160199 Ca\n0.839801 0.160199 0.660200 Ca\n0.160199 0.660200 0.839801 Ca\n0.339801 0.339801 0.339801 Ca\n0.341977 0.158023 0.841978 Mg\n0.158023 0.841978 0.341977 Mg\n0.841978 0.341977 0.158023 Mg\n0.658023 0.658023 0.658023 Mg\n0.047692 0.047692 0.047692 Ni\n0.452308 0.952309 0.547692 Ni\n0.547692 0.452308 0.952309 Ni\n0.952309 0.547692 0.452308 Ni\n0.590526 0.090526 0.409475 H\n0.909475 0.909475 0.909475 H\n0.055649 0.564433 0.236753 H\n0.236753 0.055649 0.564433 H\n0.564433 0.236753 0.055649 H\n0.935568 0.763247 0.555649 H\n0.736754 0.444352 0.435568 H\n0.944352 0.064432 0.263247 H\n0.263247 0.944352 0.064432 H\n0.763247 0.555649 0.935568 H\n0.064432 0.263247 0.944352 H\n0.555649 0.935568 0.763247 H\n0.409475 0.590526 0.090526 H\n0.444352 0.435568 0.736754 H\n0.435568 0.736754 0.444352 H\n0.090526 0.409475 0.590526 H\n",
"nsites": 28,
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"elements": [
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"Ni",
"H"
],
"chemical_system": "Ca-H-Mg-Ni",
"density": 2.8211678720555917,
"density_atomic": 0.09356306493057369,
"volume": 299.2633901078033,
"volume_molar": 6.436450926942795,
"formula_full": "Ca4 Mg4 Ni4 H16",
"formula_reduced": "CaMgNiH4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 1.5695645528571431,
"spacegroup": 198
}
]
}