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{
"id": "jvasp-50663",
"created_at": "2022-09-04T14:37:07.720893Z",
"updated_at": "2022-09-04T14:37:07.720911Z",
"structure_string": "Li3 Ti1 P2 O8\n1.0\n4.954826 -0.003537 -0.007425\n1.930836 4.563309 -0.000766\n0.042996 0.019957 6.124318\nLi Ti P O\n3 1 2 8\ndirect\n0.671466 0.166277 0.274147 Li\n0.002087 0.497112 0.501604 Li\n0.332783 0.827881 0.729089 Li\n0.002184 0.497016 0.001617 Ti\n0.651627 0.146481 0.762476 P\n0.352743 0.847558 0.240765 P\n0.247005 0.741857 0.443001 O\n0.247748 0.742562 0.030718 O\n0.307251 0.256592 0.768046 O\n0.761736 0.802112 0.768048 O\n0.242648 0.191925 0.235179 O\n0.697127 0.737428 0.235206 O\n0.756640 0.251455 0.972520 O\n0.757363 0.252192 0.560239 O\n",
"nsites": 14,
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],
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"density": 3.1004982301071413,
"density_atomic": 0.10107109061730346,
"volume": 138.51636421941595,
"volume_molar": 5.958321734948217,
"formula_full": "Li3 Ti1 P2 O8",
"formula_reduced": "Li3Ti(PO4)2",
"formula_anonymous": "AB2C3D8",
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{
"id": "jvasp-11033",
"created_at": "2022-09-04T14:37:11.672188Z",
"updated_at": "2022-09-04T14:37:11.672210Z",
"structure_string": "Mg2 Mn4 O8\n1.0\n2.841641 0.000154 0.000314\n1.420298 7.442154 0.070705\n1.419721 2.007779 7.724382\nMg Mn O\n2 4 8\ndirect\n0.309476 0.216927 0.164024 Mg\n0.685807 0.815297 0.813021 Mg\n0.608828 0.618563 0.163661 Mn\n0.145240 0.203842 0.505545 Mn\n0.849987 0.828392 0.471502 Mn\n0.386427 0.413667 0.813385 Mn\n0.852767 0.578274 0.716062 O\n0.442061 0.782294 0.333460 O\n0.553175 0.249948 0.643584 O\n0.142486 0.453956 0.260984 O\n0.125262 0.748771 0.000621 O\n0.757962 0.130644 0.353313 O\n0.870002 0.283454 0.976425 O\n0.237293 0.901587 0.623736 O\n",
"nsites": 14,
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"elements": [
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"Mn",
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],
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"density": 4.039142369879404,
"density_atomic": 0.0859174048261687,
"volume": 162.94719362538152,
"volume_molar": 7.009220974707301,
"formula_full": "Mg2 Mn4 O8",
"formula_reduced": "MgMn2O4",
"formula_anonymous": "AB2C4",
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"spacegroup": 12
},
{
"id": "jvasp-29884",
"created_at": "2022-09-04T14:37:30.589471Z",
"updated_at": "2022-09-04T14:37:30.589504Z",
"structure_string": "Cd2 In2 Ga2 S8\n1.0\n3.897464 0.000000 -0.000000\n-1.948732 3.375303 -0.000000\n-0.000000 -0.000000 25.214967\nCd In Ga S\n2 2 2 8\ndirect\n0.000000 -0.000000 0.242096 Cd\n0.000000 -0.000000 0.757904 Cd\n0.666666 0.333333 0.394228 In\n0.333333 0.666666 0.605772 In\n0.666666 0.333333 0.902262 Ga\n0.333333 0.666666 0.097738 Ga\n0.666666 0.333333 0.559786 S\n0.333333 0.666666 0.700943 S\n0.666666 0.333333 0.060798 S\n0.333333 0.666666 0.440214 S\n0.666666 0.333333 0.814546 S\n0.666666 0.333333 0.299057 S\n0.333333 0.666666 0.185454 S\n0.333333 0.666666 0.939202 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"In",
"Ga",
"S"
],
"chemical_system": "Cd-Ga-In-S",
"density": 4.257271265925651,
"density_atomic": 0.04220605434004049,
"volume": 331.70596538606856,
"volume_molar": 14.268428674904232,
"formula_full": "Cd2 In2 Ga2 S8",
"formula_reduced": "CdInGaS4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 0.684930292142857,
"spacegroup": 164
},
{
"id": "jvasp-25440",
"created_at": "2022-09-04T14:37:30.556875Z",
"updated_at": "2022-09-04T14:37:30.556903Z",
"structure_string": "Nb6 Te6 As2\n1.0\n5.250471 -9.094083 0.000000\n5.250471 9.094083 0.000000\n0.000000 0.000000 3.614554\nNb Te As\n6 6 2\ndirect\n0.495993 0.874631 0.250000 Nb\n0.125368 0.621360 0.250000 Nb\n0.504007 0.125368 0.749999 Nb\n0.378640 0.504007 0.250000 Nb\n0.874631 0.378640 0.749999 Nb\n0.621360 0.495993 0.749999 Nb\n0.051462 0.328190 0.250000 Te\n0.948538 0.671810 0.749999 Te\n0.723272 0.051462 0.749999 Te\n0.671810 0.723272 0.250000 Te\n0.328190 0.276728 0.749999 Te\n0.276728 0.948538 0.250000 Te\n0.666667 0.333333 0.250000 As\n0.333333 0.666667 0.749999 As\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"Te",
"As"
],
"chemical_system": "As-Nb-Te",
"density": 7.085573512529729,
"density_atomic": 0.04055889785615246,
"volume": 345.1770324147581,
"volume_molar": 14.847890545148259,
"formula_full": "Nb6 Te6 As2",
"formula_reduced": "Nb3Te3As",
"formula_anonymous": "AB3C3",
"energy_above_hull": 3.437004749999999,
"spacegroup": 176
},
{
"id": "jvasp-13319",
"created_at": "2022-09-04T14:37:07.662665Z",
"updated_at": "2022-09-04T14:37:07.662699Z",
"structure_string": "Co4 Sn2 O8\n1.0\n6.155032 -0.082134 -0.109254\n3.006386 5.371481 -0.109254\n2.964601 1.711612 4.841172\nCo Sn O\n4 2 8\ndirect\n0.014324 0.014324 0.985676 Co\n0.235676 0.235676 0.264324 Co\n0.625000 0.625000 0.125001 Co\n0.625000 0.625000 0.625001 Co\n0.125000 0.625000 0.625000 Sn\n0.625000 0.125000 0.625000 Sn\n0.379879 0.379879 0.381369 O\n0.379880 0.379879 0.858872 O\n0.376028 0.847192 0.388391 O\n0.847192 0.376028 0.388391 O\n0.402808 0.873971 0.861611 O\n0.873971 0.402808 0.861611 O\n0.870120 0.870120 0.391129 O\n0.870120 0.870120 0.868631 O\n",
"nsites": 14,
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"elements": [
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"Sn",
"O"
],
"chemical_system": "Co-O-Sn",
"density": 6.101362094184735,
"density_atomic": 0.08557055439203032,
"volume": 163.60768139774845,
"volume_molar": 7.037632048531963,
"formula_full": "Co4 Sn2 O8",
"formula_reduced": "Co2SnO4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.545559642857143,
"spacegroup": 74
},
{
"id": "jvasp-9350",
"created_at": "2022-09-04T14:37:07.654868Z",
"updated_at": "2022-09-04T14:37:07.654889Z",
"structure_string": "Ba2 Al1 Ag3 O8\n1.0\n4.000770 0.000000 0.000000\n0.000000 4.000770 0.000000\n0.000000 0.000000 12.310419\nBa Al Ag O\n2 1 3 8\ndirect\n0.500000 0.500000 0.162343 Ba\n0.500000 0.500000 0.837672 Ba\n0.500000 0.500000 0.499998 Al\n0.000000 0.000000 0.358850 Ag\n0.000000 0.000000 0.000001 Ag\n0.000000 0.000000 0.641145 Ag\n0.000000 0.500000 0.402558 O\n0.500000 0.000000 0.402558 O\n0.500000 0.000000 0.000009 O\n0.000000 0.000000 0.171164 O\n0.000000 0.500000 0.597429 O\n0.500000 0.000000 0.597429 O\n0.000000 0.000000 0.828839 O\n0.000000 0.500000 0.000009 O\n",
"nsites": 14,
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"elements": [
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"Al",
"Ag",
"O"
],
"chemical_system": "Ag-Al-Ba-O",
"density": 6.347749496121624,
"density_atomic": 0.07105064598107469,
"volume": 197.04254347988746,
"volume_molar": 8.475842375316445,
"formula_full": "Ba2 Al1 Ag3 O8",
"formula_reduced": "Ba2AlAg3O8",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": 1.6480460371428571,
"spacegroup": 123
},
{
"id": "jvasp-12978",
"created_at": "2022-09-04T14:37:07.634089Z",
"updated_at": "2022-09-04T14:37:07.634114Z",
"structure_string": "Li10 Br1 N3\n1.0\n3.669303 -6.355420 0.000000\n3.669303 6.355420 -0.000000\n-0.000000 0.000000 3.832182\nLi Br N\n10 1 3\ndirect\n0.221369 0.442738 0.000000 Li\n0.221368 0.778631 0.000000 Li\n0.557262 0.778631 0.000000 Li\n0.832380 0.664761 0.000000 Li\n0.984017 0.492009 0.500000 Li\n0.507990 0.492009 0.500000 Li\n0.507990 0.015982 0.500000 Li\n0.666667 0.333333 0.000000 Li\n0.335238 0.167619 0.000000 Li\n0.832380 0.167619 0.000000 Li\n0.000000 0.000000 0.500000 Br\n0.982955 0.491478 0.000000 N\n0.508522 0.017044 0.000000 N\n0.508521 0.491478 0.000000 N\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Li",
"Br",
"N"
],
"chemical_system": "Br-Li-N",
"density": 1.7776142404654582,
"density_atomic": 0.07832927035728642,
"volume": 178.73267472224933,
"volume_molar": 7.6882380399191375,
"formula_full": "Li10 Br1 N3",
"formula_reduced": "Li10BrN3",
"formula_anonymous": "AB3C10",
"energy_above_hull": 1.921107418214285,
"spacegroup": 187
},
{
"id": "jvasp-53054",
"created_at": "2022-09-04T14:37:30.587140Z",
"updated_at": "2022-09-04T14:37:30.587161Z",
"structure_string": "Ca4 Si2 O8\n1.0\n6.903807 0.993641 0.310235\n-2.591386 4.488412 -0.620472\n0.378986 -0.656422 5.902267\nCa Si O\n4 2 8\ndirect\n0.870194 0.889826 0.141853 Ca\n0.548423 0.768613 0.567989 Ca\n0.451577 0.220188 0.067988 Ca\n0.129806 0.019632 0.641853 Ca\n0.254418 0.632369 0.065462 Si\n0.745582 0.377949 0.565462 Si\n0.161647 0.845549 0.253062 O\n0.138458 0.286772 0.026487 O\n0.491604 0.711821 0.164452 O\n0.283658 0.739253 0.820700 O\n0.508396 0.220216 0.664452 O\n0.838353 0.683902 0.753063 O\n0.716343 0.455594 0.320700 O\n0.861542 0.148314 0.526488 O\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Ca-O-Si",
"density": 2.932732689823245,
"density_atomic": 0.07177772267139497,
"volume": 195.04658937276807,
"volume_molar": 8.389985828290925,
"formula_full": "Ca4 Si2 O8",
"formula_reduced": "Ca2SiO4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.482674777142857,
"spacegroup": 9
},
{
"id": "jvasp-9739",
"created_at": "2022-09-04T14:37:07.586261Z",
"updated_at": "2022-09-04T14:37:07.586286Z",
"structure_string": "Zn2 Ga4 O8\n1.0\n5.161953 0.000000 2.980256\n1.720651 4.866737 2.980256\n-0.000000 -0.000000 5.960510\nZn Ga O\n2 4 8\ndirect\n0.125000 0.125000 0.125000 Zn\n0.874999 0.875001 0.875001 Zn\n0.500000 0.500000 0.000001 Ga\n0.500000 0.500000 0.500001 Ga\n-0.000000 0.500000 0.500000 Ga\n0.500000 0.000000 0.500001 Ga\n0.738478 0.738479 0.738479 O\n0.261522 0.261522 0.715436 O\n0.261521 0.715436 0.261522 O\n0.715435 0.261522 0.261523 O\n0.738478 0.284565 0.738479 O\n0.284564 0.738479 0.738479 O\n0.261522 0.261522 0.261522 O\n0.738478 0.738479 0.284566 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 5.962906363008809,
"density_atomic": 0.0934959268699792,
"volume": 149.7391433903768,
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"formula_full": "Zn2 Ga4 O8",
"formula_reduced": "Zn(GaO2)2",
"formula_anonymous": "AB2C4",
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"spacegroup": 227
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{
"id": "jvasp-22742",
"created_at": "2022-09-04T14:37:30.636093Z",
"updated_at": "2022-09-04T14:37:30.636103Z",
"structure_string": "Al12 Re2\n1.0\n5.068797 0.002847 0.000000\n-0.704718 5.019570 -0.000000\n-0.000000 -0.000000 9.112579\nAl Re\n12 2\ndirect\n0.324484 0.675516 0.000000 Al\n0.675516 0.324485 0.500000 Al\n0.675516 0.324485 0.000000 Al\n0.324484 0.675516 0.500000 Al\n0.128725 0.128725 0.601480 Al\n0.871275 0.871276 0.101480 Al\n0.128725 0.128725 0.898520 Al\n0.871275 0.871276 0.398520 Al\n0.390830 0.031069 0.250000 Al\n0.609170 0.968932 0.750000 Al\n0.031069 0.390830 0.250000 Al\n0.968932 0.609171 0.750000 Al\n0.546436 0.546436 0.250000 Re\n0.453564 0.453564 0.750000 Re\n",
"nsites": 14,
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],
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"density": 4.985760927828536,
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"volume": 231.87128298981298,
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"spacegroup": 63
},
{
"id": "jvasp-42832",
"created_at": "2022-09-04T14:37:30.665768Z",
"updated_at": "2022-09-04T14:37:30.665787Z",
"structure_string": "Li2 V3 Cu1 O8\n1.0\n5.981058 0.132468 0.093669\n3.105250 5.113515 0.093669\n3.105251 1.792817 4.789845\nLi V Cu O\n2 3 1 8\ndirect\n0.124186 0.124186 0.124186 Li\n0.875814 0.875814 0.875813 Li\n0.000000 0.500000 0.500000 V\n0.500000 0.000001 0.500000 V\n0.500000 0.500000 0.000000 V\n0.500000 0.500000 0.500000 Cu\n0.260034 0.260033 0.260033 O\n0.250048 0.250048 0.714150 O\n0.250048 0.714150 0.250047 O\n0.714150 0.250048 0.250047 O\n0.285850 0.749953 0.749952 O\n0.749953 0.285850 0.749952 O\n0.749953 0.749952 0.285850 O\n0.739967 0.739967 0.739966 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 4.171942551659515,
"density_atomic": 0.09818244587857311,
"volume": 142.5916809743614,
"volume_molar": 6.133622671661559,
"formula_full": "Li2 V3 Cu1 O8",
"formula_reduced": "Li2V3CuO8",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": 2.7832165035714285,
"spacegroup": 166
},
{
"id": "jvasp-10062",
"created_at": "2022-09-04T14:37:30.704806Z",
"updated_at": "2022-09-04T14:37:30.704818Z",
"structure_string": "Ca2 Cr4 O8\n1.0\n6.153307 -0.045731 -0.028641\n3.037049 5.351785 -0.028641\n3.040067 1.755184 4.964409\nCa Cr O\n2 4 8\ndirect\n0.125001 0.624999 0.625000 Ca\n0.625001 0.124999 0.625000 Ca\n0.994412 0.994410 0.005589 Cr\n0.255589 0.255588 0.244411 Cr\n0.625001 0.624999 0.125000 Cr\n0.625001 0.624999 0.625000 Cr\n0.394284 0.394282 0.340331 O\n0.409579 0.864554 0.362933 O\n0.394284 0.394282 0.871104 O\n0.864556 0.409578 0.362933 O\n0.385447 0.840420 0.887067 O\n0.840423 0.385444 0.887067 O\n0.855718 0.855716 0.378897 O\n0.855719 0.855716 0.909670 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 4.1930198553362095,
"density_atomic": 0.08495148721198079,
"volume": 164.79994005361647,
"volume_molar": 7.088917401731716,
"formula_full": "Ca2 Cr4 O8",
"formula_reduced": "CaCr2O4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.74260846,
"spacegroup": 74
}
]
}