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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-chemical_system&page=4433",
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"results": [
{
"id": "jvasp-98206",
"created_at": "2022-09-04T14:35:46.264361Z",
"updated_at": "2022-09-04T14:35:46.264387Z",
"structure_string": "Ca4 Mn2 Al2 O10\n1.0\n5.042428 0.000000 -1.655469\n-0.597441 5.254425 -1.819758\n-0.083073 -0.127085 8.254118\nCa Mn Al O\n4 2 2 10\ndirect\n0.618398 0.079671 0.219831 Ca\n0.898567 0.359841 0.780172 Ca\n0.398567 0.920329 0.780169 Ca\n0.118394 0.640159 0.219828 Ca\n0.997975 -0.000000 -0.000000 Mn\n0.497973 0.500000 -0.000000 Mn\n0.788715 0.675946 0.499998 Al\n0.288717 0.324054 0.500002 Al\n0.735718 0.731709 0.971866 O\n0.623024 0.393424 0.500003 O\n0.235718 0.740154 0.971867 O\n0.820101 0.924759 0.706344 O\n0.113757 0.075241 0.293656 O\n0.320111 0.281600 0.706357 O\n0.613753 0.718400 0.293643 O\n0.123021 0.606576 0.499997 O\n0.263851 0.259846 0.028133 O\n0.763851 0.268291 0.028134 O\n",
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"elements": [
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],
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"volume": 216.67891133620168,
"volume_molar": 7.249282798834256,
"formula_full": "Ca4 Mn2 Al2 O10",
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{
"id": "jvasp-58264",
"created_at": "2022-09-04T14:37:09.875511Z",
"updated_at": "2022-09-04T14:37:09.875531Z",
"structure_string": "Ca1 Mn4 Al8\n1.0\n4.607280 0.000000 1.879705\n2.303640 6.230946 0.939852\n-0.050137 0.000000 6.709117\nCa Mn Al\n1 4 8\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 -0.000000 0.500000 Mn\n-0.000000 0.500000 -0.000000 Mn\n0.500000 0.500000 -0.000001 Mn\n-0.000000 -0.000000 0.500000 Mn\n0.338131 0.661868 0.661868 Al\n-0.000001 0.338132 0.661868 Al\n-0.000000 0.661868 0.338132 Al\n0.661868 0.338132 0.338132 Al\n0.277261 0.222739 0.222739 Al\n0.500000 0.777262 0.222738 Al\n0.499999 0.222739 0.777261 Al\n0.722738 0.777262 0.777261 Al\n",
"nsites": 13,
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"elements": [
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"Mn",
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],
"chemical_system": "Al-Ca-Mn",
"density": 4.088652599843657,
"density_atomic": 0.0672910495597787,
"volume": 193.1906261686603,
"volume_molar": 8.949393417693937,
"formula_full": "Ca1 Mn4 Al8",
"formula_reduced": "Ca(MnAl2)4",
"formula_anonymous": "AB4C8",
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"spacegroup": 139
},
{
"id": "jvasp-113076",
"created_at": "2022-09-04T14:38:44.993954Z",
"updated_at": "2022-09-04T14:38:44.993976Z",
"structure_string": "Na1 Ca1 Mg1 Al1 Si4 O12\n1.0\n6.349267 0.012582 1.418645\n0.296288 6.342362 1.418645\n-0.017223 -0.016470 5.281143\nNa Ca Mg Al Si O\n1 1 1 1 4 12\ndirect\n0.300250 0.699750 0.499999 Na\n0.696305 0.303695 -0.000001 Ca\n0.910882 0.089118 0.499999 Mg\n0.096572 0.903428 -0.000001 Al\n0.806401 0.621289 0.472014 Si\n0.378711 0.193600 0.527984 Si\n0.195047 0.385482 0.016755 Si\n0.614519 0.804953 0.983242 Si\n0.375405 0.340822 0.752426 O\n0.659179 0.624596 0.247572 O\n0.806376 0.966586 0.903159 O\n0.033413 0.193625 0.096838 O\n0.193026 0.026401 0.637418 O\n0.614230 0.103909 0.435501 O\n0.375826 0.896885 0.057948 O\n0.103115 0.624174 0.942049 O\n0.333061 0.361994 0.252976 O\n0.896092 0.385771 0.564497 O\n0.973600 0.806974 0.362579 O\n0.638007 0.666939 0.747021 O\n",
"nsites": 20,
"nelements": 6,
"elements": [
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"Ca",
"Mg",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Ca-Mg-Na-O-Si",
"density": 3.264932022493813,
"density_atomic": 0.09392114505982908,
"volume": 212.94459290567337,
"volume_molar": 6.411911562794313,
"formula_full": "Na1 Ca1 Mg1 Al1 Si4 O12",
"formula_reduced": "NaCaMgAl(SiO3)4",
"formula_anonymous": "ABCDE4F12",
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"spacegroup": 5
},
{
"id": "jvasp-80193",
"created_at": "2022-09-04T14:37:17.508090Z",
"updated_at": "2022-09-04T14:37:17.508103Z",
"structure_string": "Ca2 Mg1 Al1\n1.0\n-16.604613 1.737177 -6.749324\n-10.056560 0.122917 -1.258528\n-8.801888 3.671910 -3.431803\nCa Mg Al\n2 1 1\ndirect\n0.488856 0.174131 0.174132 Ca\n0.511143 0.825869 0.825871 Ca\n0.000000 0.000000 0.000000 Mg\n0.499999 0.000000 0.000001 Al\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Al-Ca-Mg",
"density": 1.6599461408648282,
"density_atomic": 0.03042068244948317,
"volume": 131.48948931840803,
"volume_molar": 19.796205328399243,
"formula_full": "Ca2 Mg1 Al1",
"formula_reduced": "Ca2MgAl",
"formula_anonymous": "ABC2",
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"spacegroup": 71
},
{
"id": "jvasp-35170",
"created_at": "2022-09-04T14:38:05.063390Z",
"updated_at": "2022-09-04T14:38:05.063411Z",
"structure_string": "Li4 Ca4 Al4 N8\n1.0\n0.000000 5.775238 -0.007065\n6.862633 0.000000 0.000000\n0.000000 -0.019677 -5.804997\nLi Ca Al N\n4 4 4 8\ndirect\n0.366678 0.598381 0.909159 Li\n0.633321 0.098381 0.590841 Li\n0.633322 0.401619 0.090841 Li\n0.366678 0.901619 0.409159 Li\n0.027995 0.871184 0.741138 Ca\n0.972005 0.371185 0.758862 Ca\n0.972005 0.128815 0.258862 Ca\n0.027995 0.628815 0.241137 Ca\n0.620752 0.859782 0.074650 Al\n0.379248 0.359782 0.425349 Al\n0.379248 0.140217 0.925349 Al\n0.620752 0.640217 0.574651 Al\n0.268569 0.145528 0.605862 N\n0.731430 0.645528 0.894138 N\n0.731431 0.854471 0.394138 N\n0.268570 0.354471 0.105862 N\n0.287574 0.606967 0.566794 N\n0.712425 0.106967 0.933206 N\n0.712425 0.393033 0.433206 N\n0.287575 0.893033 0.066793 N\n",
"nsites": 20,
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"elements": [
"Li",
"Ca",
"Al",
"N"
],
"chemical_system": "Al-Ca-Li-N",
"density": 2.9451277846767905,
"density_atomic": 0.08692917029300826,
"volume": 230.0723673375335,
"volume_molar": 6.927640905465267,
"formula_full": "Li4 Ca4 Al4 N8",
"formula_reduced": "LiCaAlN2",
"formula_anonymous": "ABCD2",
"energy_above_hull": 2.356961944,
"spacegroup": 14
},
{
"id": "jvasp-41937",
"created_at": "2022-09-04T14:37:40.171438Z",
"updated_at": "2022-09-04T14:37:40.171466Z",
"structure_string": "Li1 Ca2 Al1\n1.0\n-0.000000 3.779002 3.779002\n3.779002 -0.000000 3.779002\n3.779002 3.779002 0.000000\nLi Ca Al\n1 2 1\ndirect\n0.750000 0.750000 0.750000 Li\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.249999 0.249999 0.249999 Al\n",
"nsites": 4,
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"elements": [
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],
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"density": 1.755058857618484,
"density_atomic": 0.03705942104807364,
"volume": 107.93476764818271,
"volume_molar": 16.249959091881262,
"formula_full": "Li1 Ca2 Al1",
"formula_reduced": "LiCa2Al",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.32518091,
"spacegroup": 225
},
{
"id": "jvasp-102282",
"created_at": "2022-09-04T14:36:35.758518Z",
"updated_at": "2022-09-04T14:36:35.758538Z",
"structure_string": "Li2 Ca1 Al1\n1.0\n4.233202 -0.000000 2.444040\n1.411067 3.991101 2.444040\n-0.000000 -0.000000 4.888081\nLi Ca Al\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Li\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Al\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Al-Ca-Li",
"density": 1.6274979421414442,
"density_atomic": 0.04843506494734774,
"volume": 82.58479686872055,
"volume_molar": 12.433431784486059,
"formula_full": "Li2 Ca1 Al1",
"formula_reduced": "Li2CaAl",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.6076958050000001,
"spacegroup": 225
},
{
"id": "jvasp-79259",
"created_at": "2022-09-04T14:37:12.629952Z",
"updated_at": "2022-09-04T14:37:12.629984Z",
"structure_string": "Ca1 Al1 Si1 H1\n1.0\n4.143250 0.000000 0.000000\n-2.071625 3.588160 -0.000000\n0.000000 -0.000000 4.724040\nCa Al Si H\n1 1 1 1\ndirect\n0.000000 0.000000 0.001675 Ca\n0.666667 0.333333 0.545093 Al\n0.333332 0.666667 0.431140 Si\n0.666667 0.333333 0.915392 H\n",
"nsites": 4,
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"elements": [
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],
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"density": 2.2734496164047564,
"density_atomic": 0.056955213680666056,
"volume": 70.23062054383679,
"volume_molar": 10.573467064428323,
"formula_full": "Ca1 Al1 Si1 H1",
"formula_reduced": "CaAlSiH",
"formula_anonymous": "ABCD",
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"spacegroup": 156
},
{
"id": "jvasp-99237",
"created_at": "2022-09-04T14:35:42.745015Z",
"updated_at": "2022-09-04T14:35:42.745032Z",
"structure_string": "Ca2 Al4 Si4 H8 O20\n1.0\n2.930471 4.442067 0.000000\n-2.930471 4.442067 0.000000\n0.000000 0.000000 13.231289\nCa Al Si H O\n2 4 4 8 20\ndirect\n0.335752 0.335752 0.250000 Ca\n0.664249 0.664249 0.750000 Ca\n0.000000 0.500000 0.500000 Al\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.983050 0.983050 0.367198 Si\n0.016951 0.016951 0.632802 Si\n0.983050 0.983050 0.132802 Si\n0.016951 0.016951 0.867198 Si\n0.466739 0.466739 0.934650 H\n0.533262 0.533262 0.065350 H\n0.466739 0.466739 0.565350 H\n0.533262 0.533262 0.434650 H\n0.335849 0.335849 0.812847 H\n0.664152 0.664152 0.187154 H\n0.335849 0.335849 0.687154 H\n0.664152 0.664152 0.312847 H\n0.358047 0.358047 0.947399 O\n0.641954 0.641954 0.052601 O\n0.358047 0.358047 0.552601 O\n0.641954 0.641954 0.447399 O\n0.860155 0.860155 0.935746 O\n0.139845 0.139845 0.064254 O\n0.860155 0.860155 0.564254 O\n0.139845 0.139845 0.435746 O\n0.651583 0.112255 0.115728 O\n0.052212 0.052212 0.250000 O\n0.651583 0.112255 0.384272 O\n0.887746 0.348418 0.615728 O\n0.348418 0.887746 0.884272 O\n0.112255 0.651583 0.115728 O\n0.348418 0.887746 0.615728 O\n0.112255 0.651583 0.384272 O\n0.947788 0.947788 0.750000 O\n0.604165 0.604165 0.250000 O\n0.887746 0.348418 0.884272 O\n0.395836 0.395836 0.750000 O\n",
"nsites": 38,
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"elements": [
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],
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"density": 3.0295832172314587,
"density_atomic": 0.11031356319032173,
"volume": 344.47260065781194,
"volume_molar": 5.459111813485821,
"formula_full": "Ca2 Al4 Si4 H8 O20",
"formula_reduced": "CaAl2Si2(H2O5)2",
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"spacegroup": 63
},
{
"id": "jvasp-118357",
"created_at": "2022-09-04T14:38:49.559589Z",
"updated_at": "2022-09-04T14:38:49.559612Z",
"structure_string": "Ca1 Al1 H1\n1.0\n3.293037 0.000000 0.000000\n-0.000000 3.293037 -0.000000\n0.000000 -0.000000 6.810371\nCa Al H\n1 1 1\ndirect\n0.000000 0.000000 -0.002028 Ca\n0.000000 0.000000 0.440947 Al\n0.000000 0.000000 0.683868 H\n",
"nsites": 3,
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],
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"density_atomic": 0.04062162221404259,
"volume": 73.85229433212842,
"volume_molar": 14.824963730567585,
"formula_full": "Ca1 Al1 H1",
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"formula_anonymous": "ABC",
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"spacegroup": 99
},
{
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"created_at": "2022-09-04T14:37:38.822649Z",
"updated_at": "2022-09-04T14:37:38.822670Z",
"structure_string": "Ca4 Al4 H20\n1.0\n4.430517 0.000000 0.000000\n0.000000 4.949725 0.000000\n0.000000 0.000000 12.211323\nCa Al H\n4 4 20\ndirect\n0.776925 0.638459 0.840130 Ca\n0.276925 0.861540 0.159870 Ca\n0.223076 0.138459 0.659870 Ca\n0.723076 0.361540 0.340130 Ca\n0.309089 0.876117 0.412462 Al\n0.190912 0.123882 0.912462 Al\n0.690912 0.376117 0.087538 Al\n0.809089 0.623882 0.587538 Al\n0.472818 0.129606 0.483824 H\n0.369802 -0.092277 0.825020 H\n0.130198 0.092277 0.325020 H\n0.398349 0.377223 0.183416 H\n0.898350 0.122777 0.816583 H\n0.027182 0.870393 0.983824 H\n0.028417 0.868878 0.513087 H\n0.869802 0.592277 0.174980 H\n0.972819 0.370394 0.516176 H\n0.674001 -0.104075 0.657944 H\n0.174001 0.604075 0.342056 H\n0.471583 0.131121 0.013088 H\n0.528418 0.631121 0.486912 H\n0.630199 0.407722 0.674980 H\n0.826000 0.104075 0.157944 H\n-0.028417 0.368879 -0.013088 H\n0.601651 0.877222 0.316584 H\n0.527183 0.629605 0.016176 H\n0.101651 0.622776 0.683416 H\n0.326000 0.395925 0.842056 H\n",
"nsites": 28,
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],
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"density_atomic": 0.10455861801471869,
"volume": 267.79236883236587,
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"formula_full": "Ca4 Al4 H20",
"formula_reduced": "CaAlH5",
"formula_anonymous": "ABC5",
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"spacegroup": 19
},
{
"id": "jvasp-118359",
"created_at": "2022-09-04T14:38:51.271530Z",
"updated_at": "2022-09-04T14:38:51.271553Z",
"structure_string": "Ca1 Al1 H2\n1.0\n3.314651 0.000000 0.000000\n0.000000 3.314651 -0.000000\n0.000000 -0.000000 4.743869\nCa Al H\n1 1 2\ndirect\n0.500000 0.500000 0.561553 Ca\n0.000000 0.000000 0.007836 Al\n0.000000 0.000000 0.369617 H\n0.500000 0.500000 0.070993 H\n",
"nsites": 4,
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"elements": [
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"formula_full": "Ca1 Al1 H2",
"formula_reduced": "CaAlH2",
"formula_anonymous": "ABC2",
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"spacegroup": 99
}
]
}