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{
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"results": [
{
"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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],
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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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{
"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,
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],
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"density": 7.282811476243708,
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"volume": 100.3613564861962,
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"formula_full": "Sm2 Ga2",
"formula_reduced": "SmGa",
"formula_anonymous": "AB",
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"spacegroup": 63
},
{
"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",
"energy_above_hull": 2.559032391625616,
"spacegroup": 198
},
{
"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-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,
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"elements": [
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"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-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,
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"elements": [
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"Mg"
],
"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-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,
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"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",
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"spacegroup": 1
},
{
"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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"Cl",
"O"
],
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"density": 2.3547195215833083,
"density_atomic": 0.05100405147070778,
"volume": 313.7005696339434,
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"formula_full": "Mg4 Cl8 O4",
"formula_reduced": "MgCl2O",
"formula_anonymous": "ABC2",
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"spacegroup": 14
},
{
"id": "jvasp-42955",
"created_at": "2022-09-04T14:38:09.113708Z",
"updated_at": "2022-09-04T14:38:09.113741Z",
"structure_string": "Li2 V3 Fe1 O8\n1.0\n5.863935 0.101697 0.071910\n3.020038 5.027468 0.071910\n3.020038 1.743620 4.715972\nLi V Fe O\n2 3 1 8\ndirect\n0.126411 0.126411 0.126411 Li\n0.495080 0.495080 0.495080 Li\n-0.002893 0.504069 0.504068 V\n0.504069 -0.002892 0.504068 V\n0.504069 0.504069 -0.002893 V\n0.878061 0.878061 0.878060 Fe\n0.261360 0.261360 0.261359 O\n0.246894 0.246893 0.718686 O\n0.246893 0.718687 0.246893 O\n0.718687 0.246894 0.246893 O\n0.269239 0.750833 0.750832 O\n0.750834 0.269240 0.750832 O\n0.750833 0.750834 0.269239 O\n0.750470 0.750470 0.750469 O\n",
"nsites": 14,
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"elements": [
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],
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"density_atomic": 0.10282349865205022,
"volume": 136.1556471383582,
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"formula_full": "Li2 V3 Fe1 O8",
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"formula_anonymous": "AB2C3D8",
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"spacegroup": 160
},
{
"id": "jvasp-10082",
"created_at": "2022-09-04T14:38:09.112094Z",
"updated_at": "2022-09-04T14:38:09.112113Z",
"structure_string": "Re2 Ag2 O8\n1.0\n5.388190 0.001026 -0.001404\n-0.001337 5.388657 -0.005582\n-2.691179 -2.689349 5.811321\nRe Ag O\n2 2 8\ndirect\n0.875004 0.124970 0.249990 Re\n0.124996 0.875032 0.750011 Re\n0.624988 0.374980 0.749997 Ag\n0.375012 0.625022 0.250004 Ag\n0.927788 0.272056 0.078546 O\n0.272068 0.650814 0.578525 O\n0.806481 0.927791 0.578574 O\n0.650756 0.806446 0.078518 O\n0.349244 0.193556 0.921483 O\n0.193519 0.072211 0.421427 O\n0.727932 0.349188 0.421475 O\n0.072211 0.727946 0.921455 O\n",
"nsites": 12,
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],
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"density": 7.052007204226064,
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"volume": 168.63110200185994,
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"formula_full": "Re2 Ag2 O8",
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"formula_anonymous": "ABC4",
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"spacegroup": 88
},
{
"id": "jvasp-14528",
"created_at": "2022-09-04T14:38:09.109191Z",
"updated_at": "2022-09-04T14:38:09.109214Z",
"structure_string": "Ta2 Cr4\n1.0\n4.235545 -0.000000 2.445393\n1.411849 3.993310 2.445393\n0.000000 0.000000 4.890786\nTa Cr\n2 4\ndirect\n0.125000 0.125000 0.125000 Ta\n0.874999 0.875000 0.875000 Ta\n0.499999 0.000000 0.500000 Cr\n0.000000 0.500000 0.500000 Cr\n0.500000 0.500000 0.500000 Cr\n0.500000 0.500000 -0.000000 Cr\n",
"nsites": 6,
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"elements": [
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"Cr"
],
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"density": 11.439621327540905,
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"volume": 82.72199243885983,
"volume_molar": 8.302724706907826,
"formula_full": "Ta2 Cr4",
"formula_reduced": "TaCr2",
"formula_anonymous": "AB2",
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"spacegroup": 227
},
{
"id": "jvasp-18093",
"created_at": "2022-09-04T14:38:09.106090Z",
"updated_at": "2022-09-04T14:38:09.106111Z",
"structure_string": "La1 Pb3\n1.0\n4.957811 -0.000000 -0.000000\n0.000000 4.957811 -0.000000\n-0.000000 0.000000 4.957811\nLa Pb\n1 3\ndirect\n0.000000 0.000000 0.000000 La\n0.000000 0.500000 0.500000 Pb\n0.500000 0.500000 0.000000 Pb\n0.500000 0.000000 0.500000 Pb\n",
"nsites": 4,
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"elements": [
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"Pb"
],
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"density": 10.362905538014322,
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"volume": 121.86244858311943,
"volume_molar": 18.346820468145193,
"formula_full": "La1 Pb3",
"formula_reduced": "LaPb3",
"formula_anonymous": "AB3",
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"spacegroup": 221
}
]
}