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{
"id": "jvasp-15123",
"created_at": "2022-09-04T14:36:58.039007Z",
"updated_at": "2022-09-04T14:36:58.039035Z",
"structure_string": "Nd1 Mn2 Si2\n1.0\n3.746368 0.000000 -1.331660\n-0.473343 3.716345 -1.331660\n0.009014 0.010236 5.961032\nNd Mn Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Nd\n0.250000 0.750002 0.500000 Mn\n0.750000 0.250001 0.500000 Mn\n0.625709 0.625710 0.251418 Si\n0.374291 0.374293 0.748582 Si\n",
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"volume": 83.09636019187941,
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{
"id": "jvasp-50118",
"created_at": "2022-09-04T14:37:02.026205Z",
"updated_at": "2022-09-04T14:37:02.026225Z",
"structure_string": "Sm8 Se8 O4\n1.0\n0.000000 7.248014 0.021985\n7.224709 0.000000 0.000000\n0.000000 -1.534455 -8.596650\nSm Se O\n8 8 4\ndirect\n0.247733 0.448266 0.857176 Sm\n0.747733 0.051734 0.857176 Sm\n0.328828 0.849623 0.573142 Sm\n0.828828 0.650377 0.573142 Sm\n0.171171 0.349623 0.426858 Sm\n0.671171 0.150377 0.426859 Sm\n0.252266 0.948266 0.142825 Sm\n0.752266 0.551735 0.142825 Sm\n0.529754 0.220495 0.077260 Se\n0.029754 0.279505 0.077260 Se\n0.925151 0.875037 0.317369 Se\n0.425151 0.624963 0.317369 Se\n0.970245 0.720495 0.922741 Se\n0.074848 0.124963 0.682632 Se\n0.470245 0.779505 0.922740 Se\n0.574848 0.375037 0.682632 Se\n0.350003 0.085018 0.386383 O\n0.149996 0.585018 0.613617 O\n0.649995 0.914982 0.613617 O\n0.850003 0.414982 0.386384 O\n",
"nsites": 20,
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"elements": [
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"O"
],
"chemical_system": "O-Se-Sm",
"density": 7.007118231324547,
"density_atomic": 0.04445253841714504,
"volume": 449.91806344823124,
"volume_molar": 13.547349542759298,
"formula_full": "Sm8 Se8 O4",
"formula_reduced": "Sm2Se2O",
"formula_anonymous": "AB2C2",
"energy_above_hull": 1.2365575966666662,
"spacegroup": 14
},
{
"id": "jvasp-15426",
"created_at": "2022-09-04T14:36:58.364244Z",
"updated_at": "2022-09-04T14:36:58.364265Z",
"structure_string": "Tm1 Fe2 Ge2\n1.0\n3.755982 -0.000000 -1.327873\n-0.469450 3.726529 -1.327873\n-0.097749 -0.110835 5.699478\nTm Fe Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Tm\n0.250000 0.750000 0.500000 Fe\n0.749999 0.249999 0.500000 Fe\n0.629290 0.629290 0.258583 Ge\n0.370709 0.370709 0.741418 Ge\n",
"nsites": 5,
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"elements": [
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"Fe",
"Ge"
],
"chemical_system": "Fe-Ge-Tm",
"density": 8.989982071243615,
"density_atomic": 0.06355764537008762,
"volume": 78.66874190957944,
"volume_molar": 9.475084743831971,
"formula_full": "Tm1 Fe2 Ge2",
"formula_reduced": "Tm(FeGe)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 1.99872143,
"spacegroup": 139
},
{
"id": "jvasp-3069",
"created_at": "2022-09-04T14:37:02.943793Z",
"updated_at": "2022-09-04T14:37:02.943812Z",
"structure_string": "Li2 Ce1 P2\n1.0\n2.068778 -3.583230 -0.000000\n2.068778 3.583230 0.000000\n0.000000 0.000000 6.647743\nLi Ce P\n2 1 2\ndirect\n0.666667 0.333333 0.378184 Li\n0.333333 0.666667 0.621815 Li\n0.000000 0.000000 0.000000 Ce\n0.666667 0.333333 0.766307 P\n0.333333 0.666667 0.233693 P\n",
"nsites": 5,
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"elements": [
"Li",
"Ce",
"P"
],
"chemical_system": "Ce-Li-P",
"density": 3.6383168051783694,
"density_atomic": 0.05073144266196834,
"volume": 98.55820646213027,
"volume_molar": 11.870627847361805,
"formula_full": "Li2 Ce1 P2",
"formula_reduced": "Li2CeP2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 1.8110953000000003,
"spacegroup": 164
},
{
"id": "jvasp-104890",
"created_at": "2022-09-04T14:36:58.565815Z",
"updated_at": "2022-09-04T14:36:58.565834Z",
"structure_string": "Ho4 Cd2 Pd4\n1.0\n7.680887 0.000000 0.000000\n0.000000 7.680887 0.000000\n-0.000000 -0.000000 3.671783\nHo Cd Pd\n4 2 4\ndirect\n0.670829 0.170829 0.500000 Ho\n0.329172 0.829172 0.500000 Ho\n0.170829 0.329172 0.500000 Ho\n0.829172 0.670829 0.500000 Ho\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 -0.000000 Cd\n0.129467 0.629468 -0.000000 Pd\n0.870533 0.370533 -0.000000 Pd\n0.629468 0.870533 -0.000000 Pd\n0.370533 0.129467 -0.000000 Pd\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Ho",
"Cd",
"Pd"
],
"chemical_system": "Cd-Ho-Pd",
"density": 10.04372124245286,
"density_atomic": 0.04616366082058581,
"volume": 216.62060205460762,
"volume_molar": 13.045197570887924,
"formula_full": "Ho4 Cd2 Pd4",
"formula_reduced": "Ho2CdPd2",
"formula_anonymous": "AB2C2",
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"spacegroup": 127
},
{
"id": "jvasp-8274",
"created_at": "2022-09-04T14:37:04.478251Z",
"updated_at": "2022-09-04T14:37:04.478281Z",
"structure_string": "Mg1 Cr2 N2\n1.0\n3.694593 0.000000 0.000000\n0.000000 3.694531 0.000000\n0.000000 0.000000 5.403786\nMg Cr N\n1 2 2\ndirect\n0.000000 0.000000 0.249998 Mg\n0.500000 0.500000 0.998088 Cr\n0.500000 0.500000 0.501915 Cr\n0.500000 0.000000 0.474465 N\n0.000000 0.500000 0.025536 N\n",
"nsites": 5,
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"elements": [
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"Cr",
"N"
],
"chemical_system": "Cr-Mg-N",
"density": 3.518953011425141,
"density_atomic": 0.06778692670219251,
"volume": 73.76053530154037,
"volume_molar": 8.883926522376504,
"formula_full": "Mg1 Cr2 N2",
"formula_reduced": "Mg(CrN)2",
"formula_anonymous": "AB2C2",
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"spacegroup": 115
},
{
"id": "jvasp-107719",
"created_at": "2022-09-04T14:37:02.328223Z",
"updated_at": "2022-09-04T14:37:02.328244Z",
"structure_string": "Sm4 Ge4 Rh2\n1.0\n5.226110 -0.009651 2.458964\n3.431528 3.941692 2.458964\n-0.010060 -0.004569 10.537754\nSm Ge Rh\n4 4 2\ndirect\n0.990817 0.990816 0.330484 Sm\n0.009183 0.009183 0.669515 Sm\n0.809678 0.809677 0.117390 Sm\n0.190323 0.190323 0.882609 Sm\n0.646368 0.646367 0.444112 Ge\n0.353633 0.353633 0.555887 Ge\n0.518762 0.518762 0.115761 Ge\n0.481238 0.481238 0.884238 Ge\n0.728391 0.728390 0.660351 Rh\n0.271610 0.271609 0.339648 Rh\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Sm",
"Ge",
"Rh"
],
"chemical_system": "Ge-Rh-Sm",
"density": 8.379812321518047,
"density_atomic": 0.04596821252474559,
"volume": 217.5416325926705,
"volume_molar": 13.100663326332658,
"formula_full": "Sm4 Ge4 Rh2",
"formula_reduced": "Sm2Ge2Rh",
"formula_anonymous": "AB2C2",
"energy_above_hull": 1.42345853,
"spacegroup": 12
},
{
"id": "jvasp-15295",
"created_at": "2022-09-04T14:36:58.544754Z",
"updated_at": "2022-09-04T14:36:58.544784Z",
"structure_string": "Tm1 Mn2 Ge2\n1.0\n3.688846 0.000000 -1.264846\n-0.433695 3.663263 -1.264846\n0.014473 0.016287 6.053780\nTm Mn Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Tm\n0.249999 0.750000 0.499999 Mn\n0.750000 0.250000 0.499999 Mn\n0.618228 0.618228 0.236457 Ge\n0.381771 0.381772 0.763541 Ge\n",
"nsites": 5,
"nelements": 3,
"elements": [
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"Mn",
"Ge"
],
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"density": 8.592431024653926,
"density_atomic": 0.061006852926061846,
"volume": 81.95800570240566,
"volume_molar": 9.871252934975391,
"formula_full": "Tm1 Mn2 Ge2",
"formula_reduced": "Tm(MnGe)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 2.3478841265517243,
"spacegroup": 139
},
{
"id": "jvasp-15793",
"created_at": "2022-09-04T14:36:58.425028Z",
"updated_at": "2022-09-04T14:36:58.425041Z",
"structure_string": "Sr1 Si2 Au2\n1.0\n4.178558 0.000000 -1.653776\n-0.654526 4.126978 -1.653776\n-0.058155 -0.068105 5.958884\nSr Si Au\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.618693 0.618693 0.237384 Si\n0.381307 0.381306 0.762614 Si\n0.250000 0.750000 0.499999 Au\n0.750001 0.250000 0.499999 Au\n",
"nsites": 5,
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"elements": [
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"Si",
"Au"
],
"chemical_system": "Au-Si-Sr",
"density": 8.769634979788092,
"density_atomic": 0.04910694215511889,
"volume": 101.81859795313689,
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"formula_full": "Sr1 Si2 Au2",
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"formula_anonymous": "AB2C2",
"energy_above_hull": 1.29745173,
"spacegroup": 139
},
{
"id": "jvasp-15284",
"created_at": "2022-09-04T14:37:01.720759Z",
"updated_at": "2022-09-04T14:37:01.720779Z",
"structure_string": "Er1 Si2 Ir2\n1.0\n3.821086 0.000000 -1.450365\n-0.550513 3.781220 -1.450365\n-0.009706 -0.011221 5.733067\nEr Si Ir\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Er\n0.620427 0.620427 0.240855 Si\n0.379573 0.379574 0.759147 Si\n0.250000 0.750000 0.500001 Ir\n0.750001 0.250000 0.500001 Ir\n",
"nsites": 5,
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"elements": [
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"Si",
"Ir"
],
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"density": 12.204003710991351,
"density_atomic": 0.060452854757437766,
"volume": 82.70907999402343,
"volume_molar": 9.961714437082183,
"formula_full": "Er1 Si2 Ir2",
"formula_reduced": "Er(SiIr)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 3.39115588,
"spacegroup": 139
},
{
"id": "jvasp-53615",
"created_at": "2022-09-04T14:36:48.592454Z",
"updated_at": "2022-09-04T14:36:48.592471Z",
"structure_string": "H2 C4 O4\n1.0\n4.857934 -0.050609 -1.354817\n-2.811809 3.961822 -1.354737\n0.026616 0.050931 5.043859\nH C O\n2 4 4\ndirect\n0.480284 0.025299 0.505583 H\n0.974329 0.477680 0.452009 H\n0.338285 0.562071 0.900356 C\n0.440472 0.346364 0.786836 C\n0.560657 0.661770 0.222425 C\n0.653607 0.441523 0.095132 C\n0.148224 0.635579 0.783804 O\n0.637369 0.850504 0.487873 O\n0.359942 0.151911 0.511854 O\n0.846928 0.358193 0.205121 O\n",
"nsites": 10,
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"elements": [
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"C",
"O"
],
"chemical_system": "C-H-O",
"density": 1.9518887122555733,
"density_atomic": 0.10305919653981632,
"volume": 97.03161227476248,
"volume_molar": 5.843380272883634,
"formula_full": "H2 C4 O4",
"formula_reduced": "H(CO)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 4.0229634,
"spacegroup": 8
},
{
"id": "jvasp-29339",
"created_at": "2022-09-04T14:37:05.740678Z",
"updated_at": "2022-09-04T14:37:05.740699Z",
"structure_string": "Nb2 Se4 Br4\n1.0\n6.233294 0.000503 2.500822\n2.587680 5.731136 2.561664\n0.033479 0.011220 7.430995\nNb Se Br\n2 4 4\ndirect\n0.875270 0.251966 0.999500 Nb\n0.124730 0.748034 0.000498 Nb\n0.741148 0.039071 0.863814 Se\n0.258852 0.960929 0.136184 Se\n0.081364 0.092074 0.669820 Se\n0.918636 0.907926 0.330179 Se\n0.582707 0.649534 0.769239 Br\n0.417293 0.350466 0.230760 Br\n0.828399 0.521721 0.229963 Br\n0.171600 0.478279 0.770036 Br\n",
"nsites": 10,
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"elements": [
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"Br"
],
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"density": 5.1487911492424825,
"density_atomic": 0.037754687095726935,
"volume": 264.8677758776021,
"volume_molar": 15.950710291230525,
"formula_full": "Nb2 Se4 Br4",
"formula_reduced": "Nb(SeBr)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 1.5720768686666664,
"spacegroup": 2
}
]
}