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"results": [
{
"id": "jvasp-112371",
"created_at": "2022-09-04T14:38:40.055469Z",
"updated_at": "2022-09-04T14:38:40.055495Z",
"structure_string": "Er2 Fe17 C2\n1.0\n6.318620 -0.010869 0.729425\n0.704459 6.279237 0.729425\n0.008085 0.007216 6.417162\nEr Fe C\n2 17 2\ndirect\n0.347412 0.347413 0.333868 Er\n0.652587 0.652588 0.666133 Er\n0.500000 -0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n-0.000000 0.000000 0.500000 Fe\n0.848863 0.345908 0.341579 Fe\n0.345907 0.848864 0.341579 Fe\n0.346644 0.346646 0.854297 Fe\n0.151136 0.654093 0.658422 Fe\n0.654092 0.151138 0.658422 Fe\n0.653355 0.653355 0.145704 Fe\n0.283790 0.716211 0.000001 Fe\n0.001953 0.283620 0.716407 Fe\n0.716380 -0.001953 0.283593 Fe\n-0.001954 0.716381 0.283593 Fe\n0.283619 0.001954 0.716407 Fe\n0.716210 0.283790 0.000001 Fe\n0.902831 0.902833 0.903916 Fe\n0.097168 0.097168 0.096085 Fe\n0.500000 0.000000 0.500000 C\n-0.000000 0.500001 0.500000 C\n",
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"elements": [
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"volume": 254.59053051045254,
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"formula_full": "Er2 Fe17 C2",
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"spacegroup": 12
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{
"id": "jvasp-112651",
"created_at": "2022-09-04T14:38:43.068332Z",
"updated_at": "2022-09-04T14:38:43.068354Z",
"structure_string": "Rb1 Ba3 Ga5 Se10 Cl2\n1.0\n7.843422 0.032790 -3.741626\n-1.846536 7.668806 -3.814266\n0.069311 -0.009561 9.957348\nRb Ba Ga Se Cl\n1 3 5 10 2\ndirect\n0.489089 0.353154 0.229889 Rb\n0.748483 0.874474 0.230277 Ba\n0.119556 0.508933 0.773511 Ba\n0.637312 0.236647 0.770061 Ba\n0.006897 0.002218 0.001125 Ga\n0.071103 0.474519 0.337635 Ga\n0.257759 0.852709 0.320859 Ga\n0.145177 0.935491 0.670294 Ga\n0.527747 0.735222 0.664808 Ga\n0.443387 0.953526 0.858097 Se\n0.045579 0.576068 0.139657 Se\n0.807733 0.716454 0.855468 Se\n0.042330 0.144887 0.851196 Se\n0.289440 0.936358 0.131079 Se\n0.167835 0.075379 0.511766 Se\n0.550811 0.823093 0.470438 Se\n0.931739 0.658583 0.496444 Se\n0.346778 0.447833 0.529011 Se\n0.865321 0.192778 0.153377 Se\n0.500311 0.507524 0.992881 Cl\n0.755605 0.244156 0.512123 Cl\n",
"nsites": 21,
"nelements": 5,
"elements": [
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],
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"density": 4.713911844609575,
"density_atomic": 0.03493233350513335,
"volume": 601.1622440543237,
"volume_molar": 17.239445968060046,
"formula_full": "Rb1 Ba3 Ga5 Se10 Cl2",
"formula_reduced": "RbBa3Ga5(Se5Cl)2",
"formula_anonymous": "AB2C3D5E10",
"energy_above_hull": 0.5543614922222223,
"spacegroup": 1
},
{
"id": "jvasp-116948",
"created_at": "2022-09-04T14:38:45.614986Z",
"updated_at": "2022-09-04T14:38:45.615002Z",
"structure_string": "Er2 Fe12 P7\n1.0\n3.634122 -0.000000 0.000000\n0.000000 7.711258 -4.458406\n0.000000 0.005310 8.907305\nEr Fe P\n2 12 7\ndirect\n-0.000000 0.666668 0.333333 Er\n0.500000 0.333335 0.666667 Er\n0.500000 0.788904 0.883340 Fe\n0.500000 0.094437 0.211110 Fe\n0.500000 0.116670 0.905540 Fe\n0.500000 0.433471 0.384251 Fe\n0.500000 0.950783 0.566528 Fe\n0.500000 0.615747 0.049220 Fe\n-0.000000 0.273728 0.154839 Fe\n-0.000000 0.881112 0.726263 Fe\n-0.000000 0.574183 0.631423 Fe\n-0.000000 0.057248 0.425821 Fe\n-0.000000 0.368584 0.942764 Fe\n-0.000000 0.845146 0.118891 Fe\n0.500000 0.888699 0.289103 P\n-0.000000 0.112560 0.700757 P\n-0.000000 0.299237 0.411793 P\n-0.000000 0.588197 0.887441 P\n0.500000 0.710904 0.599600 P\n0.500000 0.400399 0.111303 P\n0.000000 -0.000008 0.000004 P\n",
"nsites": 21,
"nelements": 3,
"elements": [
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],
"chemical_system": "Er-Fe-P",
"density": 8.12293019445991,
"density_atomic": 0.08410049896828434,
"volume": 249.7012533530799,
"volume_molar": 7.1606480744793775,
"formula_full": "Er2 Fe12 P7",
"formula_reduced": "Er2Fe12P7",
"formula_anonymous": "A2B7C12",
"energy_above_hull": 3.874759738095237,
"spacegroup": 174
},
{
"id": "jvasp-116672",
"created_at": "2022-09-04T14:38:32.868668Z",
"updated_at": "2022-09-04T14:38:32.868694Z",
"structure_string": "Mo3 Cl18\n1.0\n10.401797 0.000000 0.000000\n-5.200899 9.008220 0.000000\n-0.000000 -0.000000 5.530763\nMo Cl\n3 18\ndirect\n0.000000 0.000000 0.000000 Mo\n0.333333 0.666667 0.503682 Mo\n0.666667 0.333333 0.496318 Mo\n0.562049 0.437952 0.254692 Cl\n0.437952 0.875903 0.745308 Cl\n0.124097 0.562048 0.745308 Cl\n0.437952 0.562048 0.745308 Cl\n0.771247 0.542495 0.737731 Cl\n0.457505 0.228753 0.737731 Cl\n0.771247 0.228753 0.737731 Cl\n0.228753 0.457505 0.262268 Cl\n0.542495 0.771247 0.262268 Cl\n0.228753 0.771247 0.262268 Cl\n0.895399 0.790796 0.241458 Cl\n0.209204 0.104602 0.241458 Cl\n0.895399 0.104602 0.241458 Cl\n0.104602 0.209204 0.758542 Cl\n0.790796 0.895398 0.758542 Cl\n0.104601 0.895398 0.758542 Cl\n0.875903 0.437952 0.254692 Cl\n0.562049 0.124097 0.254692 Cl\n",
"nsites": 21,
"nelements": 2,
"elements": [
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],
"chemical_system": "Cl-Mo",
"density": 2.9669859054189742,
"density_atomic": 0.04052162825224242,
"volume": 518.2417613941237,
"volume_molar": 14.861546832503556,
"formula_full": "Mo3 Cl18",
"formula_reduced": "MoCl6",
"formula_anonymous": "AB6",
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"spacegroup": 164
},
{
"id": "jvasp-116825",
"created_at": "2022-09-04T14:38:45.490293Z",
"updated_at": "2022-09-04T14:38:45.490330Z",
"structure_string": "Li3 V2 C4 O12\n1.0\n4.944287 -0.013822 1.560300\n2.406969 5.637741 0.700112\n-0.022753 0.034297 8.527299\nLi V C O\n3 2 4 12\ndirect\n0.262399 0.524332 0.148120 Li\n0.163043 0.054202 0.333944 Li\n0.554941 0.933921 0.683700 Li\n0.887338 0.998375 0.997623 V\n0.630321 0.503692 0.508569 V\n0.742087 0.397101 0.207135 C\n0.722716 0.893962 0.299622 C\n0.917991 0.113304 0.705190 C\n0.332730 0.606684 0.793390 C\n0.695562 0.079477 0.810118 O\n0.242636 0.565550 0.678038 O\n0.598607 0.601180 0.747887 O\n0.908966 0.172293 0.554489 O\n0.618853 0.842834 0.450587 O\n0.982740 0.898205 0.241031 O\n0.959285 0.396793 0.255323 O\n0.567880 0.943696 0.195419 O\n0.135978 0.079242 0.759958 O\n0.762401 0.340302 0.063028 O\n0.489248 0.458359 0.318810 O\n0.167709 0.656962 0.943506 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
"Li",
"V",
"C",
"O"
],
"chemical_system": "C-Li-O-V",
"density": 2.528856884660134,
"density_atomic": 0.08816517726618804,
"volume": 238.18927893262054,
"volume_molar": 6.830520786929254,
"formula_full": "Li3 V2 C4 O12",
"formula_reduced": "Li3V2(CO3)4",
"formula_anonymous": "A2B3C4D12",
"energy_above_hull": 3.7701681142857137,
"spacegroup": 1
},
{
"id": "jvasp-111786",
"created_at": "2022-09-04T14:38:41.368808Z",
"updated_at": "2022-09-04T14:38:41.368832Z",
"structure_string": "Sm2 Ga3 Fe14 C2\n1.0\n6.455406 0.017019 0.704723\n0.695744 6.417827 0.704723\n0.009456 0.008509 6.489862\nSm Ga Fe C\n2 3 14 2\ndirect\n0.351097 0.351097 0.332996 Sm\n0.648904 0.648904 0.667003 Sm\n0.000000 0.000000 0.500000 Ga\n-0.000000 0.500000 -0.000000 Ga\n0.500000 0.000000 -0.000000 Ga\n0.284801 0.715199 -0.000000 Fe\n0.001338 0.284716 0.714540 Fe\n0.715285 0.998663 0.285459 Fe\n0.998662 0.715285 0.285459 Fe\n0.284716 0.001338 0.714540 Fe\n0.715199 0.284802 -0.000001 Fe\n0.849812 0.347394 0.344237 Fe\n0.345424 0.345424 0.846945 Fe\n0.150188 0.652607 0.655762 Fe\n0.652607 0.150188 0.655761 Fe\n0.654576 0.654577 0.153054 Fe\n0.908068 0.908068 0.905197 Fe\n0.091933 0.091933 0.094801 Fe\n0.347394 0.849812 0.344237 Fe\n0.500001 0.000000 0.500000 C\n-0.000000 0.500000 0.500000 C\n",
"nsites": 21,
"nelements": 4,
"elements": [
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"C"
],
"chemical_system": "C-Fe-Ga-Sm",
"density": 8.130573059333218,
"density_atomic": 0.07814858951153836,
"volume": 268.718861482451,
"volume_molar": 7.706013374829821,
"formula_full": "Sm2 Ga3 Fe14 C2",
"formula_reduced": "Sm2Ga3(Fe7C)2",
"formula_anonymous": "A2B2C3D14",
"energy_above_hull": 3.7281691297619046,
"spacegroup": 12
},
{
"id": "jvasp-119035",
"created_at": "2022-09-04T14:38:33.084821Z",
"updated_at": "2022-09-04T14:38:33.084837Z",
"structure_string": "Na6 Os3 O12\n1.0\n9.541430 -0.000000 0.000000\n-4.770715 8.263121 0.000000\n-0.000000 -0.000000 3.187716\nNa Os O\n6 3 12\ndirect\n0.000000 0.000000 0.000000 Na\n0.666667 0.333333 0.500001 Na\n0.333334 0.666667 0.500001 Na\n0.305505 0.305504 0.500001 Na\n0.694496 0.000000 0.500001 Na\n0.000000 0.694496 0.500001 Na\n0.670794 0.670794 -0.000000 Os\n0.329206 0.000000 -0.000000 Os\n0.000000 0.329206 -0.000000 Os\n0.785345 0.565928 -0.000000 O\n0.219417 0.434072 -0.000000 O\n0.214656 0.780583 -0.000000 O\n0.565928 0.785344 -0.000000 O\n0.000000 0.457730 0.500001 O\n0.191779 0.000000 0.500001 O\n0.542270 0.542270 0.500001 O\n0.000000 0.191779 0.500001 O\n0.780584 0.214656 -0.000000 O\n0.808221 0.808221 0.500001 O\n0.457730 0.000000 0.500001 O\n0.434072 0.219416 -0.000000 O\n",
"nsites": 21,
"nelements": 3,
"elements": [
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"Os",
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],
"chemical_system": "Na-O-Os",
"density": 5.950509653836342,
"density_atomic": 0.08355685624062581,
"volume": 251.32587491712837,
"volume_molar": 7.207237120862382,
"formula_full": "Na6 Os3 O12",
"formula_reduced": "Na2OsO4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.0930081428571428,
"spacegroup": 189
},
{
"id": "jvasp-57112",
"created_at": "2022-09-04T14:38:32.660546Z",
"updated_at": "2022-09-04T14:38:32.660575Z",
"structure_string": "Sr3 Ce1 P1 C3 O13\n1.0\n6.504654 -0.012058 -1.144058\n-1.360796 6.360731 -1.144058\n-0.009771 -0.012058 6.604491\nSr Ce P C O\n3 1 1 3 13\ndirect\n0.526118 0.526119 0.077348 Sr\n0.526119 0.077348 0.526119 Sr\n0.077348 0.526119 0.526119 Sr\n0.001246 0.001246 0.001246 Ce\n0.577313 0.577313 0.577313 P\n0.067713 0.566952 0.067714 C\n0.067714 0.067714 0.566952 C\n0.566951 0.067714 0.067714 C\n0.161367 0.940504 0.659014 O\n0.659014 0.161368 0.940504 O\n0.111421 0.394514 0.111422 O\n0.435470 0.435470 0.684171 O\n0.940503 0.659015 0.161367 O\n0.111422 0.111422 0.394514 O\n0.743496 0.743496 0.743496 O\n0.435470 0.684171 0.435470 O\n0.684170 0.435470 0.435470 O\n0.940503 0.161368 0.659014 O\n0.161368 0.659015 0.940504 O\n0.659014 0.940504 0.161367 O\n0.394514 0.111422 0.111422 O\n",
"nsites": 21,
"nelements": 5,
"elements": [
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],
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"density": 4.1242951885671575,
"density_atomic": 0.07693197111845142,
"volume": 272.9684381499403,
"volume_molar": 7.82787789322045,
"formula_full": "Sr3 Ce1 P1 C3 O13",
"formula_reduced": "Sr3CePC3O13",
"formula_anonymous": "ABC3D3E13",
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"spacegroup": 160
},
{
"id": "jvasp-122057",
"created_at": "2022-09-04T14:38:54.301838Z",
"updated_at": "2022-09-04T14:38:54.301871Z",
"structure_string": "Dy2 Mn12 P7\n1.0\n9.115308 0.000000 0.000000\n-4.557655 7.894088 0.000000\n-0.000000 -0.000000 3.659229\nDy Mn P\n2 12 7\ndirect\n0.666667 0.333333 -0.000000 Dy\n0.333334 0.666667 0.500000 Dy\n0.784957 0.882380 0.500000 Mn\n0.097424 0.215044 0.500000 Mn\n0.117621 0.902577 0.500000 Mn\n0.430104 0.387795 0.500000 Mn\n0.957692 0.569897 0.500000 Mn\n0.612206 0.042309 0.500000 Mn\n0.274848 0.154971 -0.000000 Mn\n0.880124 0.725152 -0.000000 Mn\n0.570017 0.615323 -0.000000 Mn\n0.045306 0.429983 -0.000000 Mn\n0.384678 0.954694 -0.000000 Mn\n0.845029 0.119877 -0.000000 Mn\n0.880629 0.282465 0.500000 P\n0.123326 0.719124 -0.000000 P\n0.280877 0.404202 -0.000000 P\n0.595799 0.876675 -0.000000 P\n0.717535 0.598164 0.500000 P\n0.401836 0.119372 0.500000 P\n0.000000 0.000000 0.000000 P\n",
"nsites": 21,
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"elements": [
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],
"chemical_system": "Dy-Mn-P",
"density": 7.5745276588984005,
"density_atomic": 0.07975471995643638,
"volume": 263.3073003261828,
"volume_molar": 7.550826789046984,
"formula_full": "Dy2 Mn12 P7",
"formula_reduced": "Dy2Mn12P7",
"formula_anonymous": "A2B7C12",
"energy_above_hull": 4.466759447454844,
"spacegroup": 174
},
{
"id": "jvasp-120447",
"created_at": "2022-09-04T14:38:50.726956Z",
"updated_at": "2022-09-04T14:38:50.726990Z",
"structure_string": "Yb2 Mn12 P7\n1.0\n9.356401 -0.000000 0.000000\n-4.678200 8.102881 0.000000\n-0.000000 -0.000000 3.511616\nYb Mn P\n2 12 7\ndirect\n0.333333 0.666667 -0.000000 Yb\n0.666667 0.333333 0.500001 Yb\n0.231392 0.100163 0.500001 Mn\n0.899837 0.131229 0.500001 Mn\n0.868771 0.768608 0.500001 Mn\n0.567142 0.951158 0.500001 Mn\n0.048842 0.615984 0.500001 Mn\n0.384015 0.432857 0.500001 Mn\n0.724652 0.881630 -0.000000 Mn\n0.118370 0.843022 -0.000000 Mn\n0.429414 0.051121 -0.000000 Mn\n0.948879 0.378293 -0.000000 Mn\n0.621707 0.570586 -0.000000 Mn\n0.156978 0.275348 -0.000000 Mn\n0.124166 0.414343 0.500001 P\n0.877625 0.587743 -0.000000 P\n0.710118 0.122374 -0.000000 P\n0.412257 0.289882 -0.000000 P\n0.290177 0.875834 0.500001 P\n0.585657 0.709823 0.500001 P\n0.000000 0.000000 0.000000 P\n",
"nsites": 21,
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"elements": [
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],
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"density": 7.622884231159379,
"density_atomic": 0.07887947076209197,
"volume": 266.22896676548464,
"volume_molar": 7.634611010719573,
"formula_full": "Yb2 Mn12 P7",
"formula_reduced": "Yb2Mn12P7",
"formula_anonymous": "A2B7C12",
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},
{
"id": "jvasp-122489",
"created_at": "2022-09-04T14:38:50.625067Z",
"updated_at": "2022-09-04T14:38:50.625095Z",
"structure_string": "Ca3 Ru4 O14\n1.0\n6.264325 0.000000 3.616710\n-4.176216 5.849002 0.000000\n-0.000000 -0.000000 7.233419\nCa Ru O\n3 4 14\ndirect\n0.499999 0.500000 0.500000 Ca\n-0.000000 0.500000 0.000000 Ca\n-0.000000 0.500000 0.500000 Ca\n0.499999 0.500000 0.000000 Ru\n0.500000 -0.000000 0.000000 Ru\n0.000000 0.000000 0.500000 Ru\n0.000000 0.000000 0.000000 Ru\n0.754645 0.068188 0.686458 O\n0.748709 0.679039 0.069672 O\n0.748709 0.679039 0.681620 O\n0.754645 0.068188 0.058898 O\n0.360657 0.679039 0.069671 O\n0.127085 0.068188 0.686458 O\n0.251290 0.320961 0.318381 O\n0.251290 0.320961 0.930329 O\n0.762754 0.394132 0.368623 O\n0.245354 0.931812 0.941103 O\n0.639341 0.320961 0.930330 O\n0.872914 0.931812 0.313543 O\n0.245354 0.931812 0.313543 O\n0.237244 0.605867 0.631378 O\n",
"nsites": 21,
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"elements": [
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],
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"density": 4.689693691670044,
"density_atomic": 0.07923546682722192,
"volume": 265.03282987897154,
"volume_molar": 7.600309559772859,
"formula_full": "Ca3 Ru4 O14",
"formula_reduced": "Ca3(Ru2O7)2",
"formula_anonymous": "A3B4C14",
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"spacegroup": 166
},
{
"id": "jvasp-29949",
"created_at": "2022-09-04T14:38:16.961723Z",
"updated_at": "2022-09-04T14:38:16.961742Z",
"structure_string": "Sn3 P4 O14\n1.0\n5.528216 0.024170 0.439559\n2.929194 6.522867 -0.179817\n0.313431 0.910077 9.006561\nSn P O\n3 4 14\ndirect\n0.762267 0.396010 0.327977 Sn\n0.237733 0.603991 0.672023 Sn\n0.000000 0.000000 0.000000 Sn\n0.654555 0.692104 0.958133 P\n0.884080 0.347121 0.715441 P\n0.115920 0.652880 0.284558 P\n0.345444 0.307896 0.041867 P\n0.863700 0.652861 0.370239 O\n0.348635 0.410320 0.891407 O\n0.651365 0.589681 0.108592 O\n0.136299 0.347140 0.629761 O\n0.658774 0.408897 0.613018 O\n0.829140 0.814254 0.934753 O\n0.797265 0.521108 0.834911 O\n0.074644 0.858002 0.202995 O\n0.202734 0.478893 0.165089 O\n0.170859 0.185747 0.065247 O\n0.624788 0.183693 0.095710 O\n0.925356 0.141999 0.797005 O\n0.341226 0.591104 0.386981 O\n0.375212 0.816307 0.904290 O\n",
"nsites": 21,
"nelements": 3,
"elements": [
"Sn",
"P",
"O"
],
"chemical_system": "O-P-Sn",
"density": 3.5935992771856293,
"density_atomic": 0.06455307211488294,
"volume": 325.3137195798676,
"volume_molar": 9.328976240329196,
"formula_full": "Sn3 P4 O14",
"formula_reduced": "Sn3(P2O7)2",
"formula_anonymous": "A3B4C14",
"energy_above_hull": 2.735245528571429,
"spacegroup": 2
}
]
}