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{
"id": "jvasp-95952",
"created_at": "2022-09-04T14:35:45.190086Z",
"updated_at": "2022-09-04T14:35:45.190104Z",
"structure_string": "Ba4 Nd2 Ru2 O12\n1.0\n6.029518 0.000000 0.000000\n0.000000 6.075574 -0.019554\n0.000000 -0.000908 8.532066\nBa Nd Ru O\n4 2 2 12\ndirect\n0.500081 0.501558 0.748826 Ba\n0.999919 0.001559 0.248825 Ba\n0.000081 0.998440 0.751176 Ba\n0.499919 0.498440 0.251175 Ba\n0.000000 0.500000 0.000000 Nd\n0.500000 -0.000000 0.500000 Nd\n0.000000 0.499999 0.500000 Ru\n0.500000 0.000000 0.000000 Ru\n0.769307 0.271770 0.478453 O\n0.269307 0.228229 0.021547 O\n0.000054 0.541420 0.270960 O\n0.269518 0.771557 0.978499 O\n0.769518 0.728441 0.521502 O\n0.730482 0.228442 0.021501 O\n0.230482 0.271558 0.478499 O\n0.499946 0.041420 0.770960 O\n0.999946 0.458579 0.729041 O\n0.500054 0.958579 0.229041 O\n0.730694 0.771770 0.978454 O\n0.230694 0.728229 0.521548 O\n",
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"elements": [
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"volume": 312.55321350208794,
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"formula_full": "Ba4 Nd2 Ru2 O12",
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{
"id": "jvasp-93509",
"created_at": "2022-09-04T14:35:45.274784Z",
"updated_at": "2022-09-04T14:35:45.274807Z",
"structure_string": "H2 C4\n1.0\n0.000000 -2.461181 0.000000\n0.005860 -0.000000 3.480992\n-6.008481 1.230590 -0.302149\nH C\n2 4\ndirect\n0.048536 0.759826 0.395452 H\n0.653084 0.240173 0.604548 H\n0.408453 0.576042 0.115287 C\n0.293165 0.423957 0.884712 C\n0.961989 0.646657 0.222356 C\n0.739633 0.353342 0.777644 C\n",
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"elements": [
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},
{
"id": "jvasp-108110",
"created_at": "2022-09-04T14:35:45.301094Z",
"updated_at": "2022-09-04T14:35:45.301118Z",
"structure_string": "Tb1 La1 C4\n1.0\n3.849916 0.013454 1.767451\n1.966663 3.309724 1.767451\n0.040771 0.023294 7.341277\nTb La C\n1 1 4\ndirect\n0.500001 0.499998 0.500000 Tb\n0.000000 0.000000 0.000000 La\n0.190970 0.190968 0.219981 C\n0.703926 0.703922 0.683225 C\n0.809032 0.809028 0.780020 C\n0.296076 0.296075 0.316775 C\n",
"nsites": 6,
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"elements": [
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],
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"density": 6.17337896496156,
"density_atomic": 0.06449226819553776,
"volume": 93.03440812173423,
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"formula_full": "Tb1 La1 C4",
"formula_reduced": "LaTbC4",
"formula_anonymous": "ABC4",
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"spacegroup": 12
},
{
"id": "jvasp-89850",
"created_at": "2022-09-04T14:35:45.354438Z",
"updated_at": "2022-09-04T14:35:45.354460Z",
"structure_string": "Cr2 H16 N4 O8\n1.0\n5.557236 3.177008 -2.622049\n-5.557236 3.177008 2.622049\n-0.002215 0.000000 7.691763\nCr H N O\n2 16 4 8\ndirect\n0.827214 0.172787 0.785957 Cr\n0.172786 0.827214 0.214042 Cr\n0.918384 0.343647 0.195745 H\n0.656353 0.081617 0.195745 H\n0.081617 0.656354 0.804254 H\n0.858870 0.141130 0.410330 H\n0.141130 0.858871 0.589669 H\n0.920103 0.079898 0.249483 H\n0.079897 0.920103 0.750517 H\n0.343647 0.918384 0.804254 H\n0.393178 0.341876 0.179903 H\n0.341876 0.393179 0.820096 H\n0.606822 0.658125 0.820096 H\n0.588693 0.411308 0.394358 H\n0.411307 0.588693 0.605642 H\n0.436965 0.563036 0.264761 H\n0.563036 0.436965 0.735238 H\n0.658125 0.606822 0.179903 H\n0.839492 0.160508 0.263441 N\n0.160508 0.839493 0.736558 N\n0.519116 0.480885 0.253876 N\n0.480885 0.519116 0.746124 N\n0.927615 0.644956 0.078717 O\n0.680734 0.319267 0.641064 O\n0.319266 0.680734 0.358935 O\n0.909030 0.090971 0.660717 O\n0.090970 0.909030 0.339282 O\n0.072386 0.355045 0.921283 O\n0.644956 0.927615 0.921283 O\n0.355044 0.072386 0.078717 O\n",
"nsites": 30,
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"elements": [
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],
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"density": 1.859732083467625,
"density_atomic": 0.1104707311616186,
"volume": 271.56514385796925,
"volume_molar": 5.451345072741134,
"formula_full": "Cr2 H16 N4 O8",
"formula_reduced": "CrH8(NO2)2",
"formula_anonymous": "AB2C4D8",
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"spacegroup": 12
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{
"id": "jvasp-42721",
"created_at": "2022-09-04T14:35:45.438958Z",
"updated_at": "2022-09-04T14:35:45.438983Z",
"structure_string": "Li2 Fe4 O4 F6\n1.0\n-3.686487 -0.002032 0.001952\n1.840742 4.826377 0.098987\n-0.006012 -0.334184 -10.526995\nLi Fe O F\n2 4 4 6\ndirect\n0.858581 0.722256 0.952522 Li\n0.138066 0.281205 0.047645 Li\n0.863290 0.731697 0.534341 Fe\n0.828516 0.662119 0.242051 Fe\n0.168134 0.341363 0.758118 Fe\n0.133350 0.271801 0.465830 Fe\n0.967319 0.939730 0.374129 O\n0.311758 0.628633 0.561290 O\n0.684882 0.374856 0.438884 O\n0.029325 0.063760 0.626041 O\n0.962631 0.930362 0.117511 F\n0.299174 0.603439 0.913222 F\n0.735805 0.476694 0.737769 F\n0.260843 0.526785 0.262406 F\n0.697468 0.400020 0.086955 F\n0.034023 0.073104 0.882651 F\n",
"nsites": 16,
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"elements": [
"Li",
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O",
"density": 3.6846587147181316,
"density_atomic": 0.08549849936868684,
"volume": 187.13778742483842,
"volume_molar": 7.043563108670844,
"formula_full": "Li2 Fe4 O4 F6",
"formula_reduced": "LiFe2O2F3",
"formula_anonymous": "AB2C2D3",
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"spacegroup": 12
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{
"id": "jvasp-22563",
"created_at": "2022-09-04T14:35:45.527374Z",
"updated_at": "2022-09-04T14:35:45.527383Z",
"structure_string": "Na2 C1 N2\n1.0\n3.428819 0.009686 0.841715\n-0.173511 3.424440 0.841715\n-0.030449 -0.032122 5.495181\nNa C N\n2 1 2\ndirect\n0.322881 0.322882 0.309138 Na\n0.677119 0.677120 0.690860 Na\n0.000000 0.000000 0.000000 C\n0.160778 0.160779 0.773861 N\n0.839222 0.839223 0.226137 N\n",
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"elements": [
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"C",
"N"
],
"chemical_system": "C-N-Na",
"density": 2.206708467026888,
"density_atomic": 0.07725899294389209,
"volume": 64.71738511568688,
"volume_molar": 7.794744055715906,
"formula_full": "Na2 C1 N2",
"formula_reduced": "Na2CN2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 3.0635069,
"spacegroup": 12
},
{
"id": "jvasp-85949",
"created_at": "2022-09-04T14:35:45.612105Z",
"updated_at": "2022-09-04T14:35:45.612123Z",
"structure_string": "Li4 Te2 O6\n1.0\n5.121525 0.000000 0.446523\n2.560762 4.771875 0.223262\n-0.093330 0.000000 13.603154\nLi Te O\n4 2 6\ndirect\n0.639294 0.314499 0.067891 Li\n0.953793 0.685500 0.067891 Li\n0.046207 0.314499 0.932109 Li\n0.360705 0.685500 0.932109 Li\n0.269415 0.000000 0.161175 Te\n0.730585 0.000000 0.838825 Te\n0.367823 0.000000 0.863877 O\n0.632176 0.000000 0.136123 O\n0.028076 0.299809 0.080522 O\n0.672114 0.299809 0.919477 O\n0.327885 0.700190 0.080522 O\n0.971923 0.700190 0.919477 O\n",
"nsites": 12,
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"elements": [
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"Te",
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],
"chemical_system": "Li-O-Te",
"density": 1.891713015677741,
"density_atomic": 0.03607393931990466,
"volume": 332.6501132461215,
"volume_molar": 16.693881714984038,
"formula_full": "Li4 Te2 O6",
"formula_reduced": "Li2TeO3",
"formula_anonymous": "AB2C3",
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"spacegroup": 12
},
{
"id": "jvasp-48715",
"created_at": "2022-09-04T14:35:46.671824Z",
"updated_at": "2022-09-04T14:35:46.671849Z",
"structure_string": "Li4 Co2 Si2 O8\n1.0\n5.266811 0.137393 -0.033977\n0.135521 5.266858 0.033977\n-0.055310 0.055290 6.220314\nLi Co Si O\n4 2 2 8\ndirect\n0.175400 0.175399 0.499999 Li\n0.314579 0.685569 0.738537 Li\n0.685570 0.314580 0.261461 Li\n0.824754 0.824755 0.499999 Li\n0.810949 0.810951 -0.000001 Co\n0.189202 0.189200 0.999999 Co\n0.322342 0.677807 0.256995 Si\n0.677807 0.322343 0.743003 Si\n0.194309 0.805841 0.027433 O\n0.194035 0.806118 0.465768 O\n0.294587 0.365313 0.251423 O\n0.365315 0.294585 0.748575 O\n0.634839 0.705562 0.251423 O\n0.705560 0.634841 0.748575 O\n0.806120 0.194036 0.534230 O\n0.805842 0.194311 0.972566 O\n",
"nsites": 16,
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"elements": [
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],
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"density": 3.176335434604281,
"density_atomic": 0.09280066404457657,
"volume": 172.41255937904108,
"volume_molar": 6.489329383577772,
"formula_full": "Li4 Co2 Si2 O8",
"formula_reduced": "Li2CoSiO4",
"formula_anonymous": "ABC2D4",
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"spacegroup": 12
},
{
"id": "jvasp-97409",
"created_at": "2022-09-04T14:35:45.676756Z",
"updated_at": "2022-09-04T14:35:45.676767Z",
"structure_string": "Rb1 Ta1 P2 O8\n1.0\n5.027089 -0.035885 0.273621\n2.290206 4.475251 0.273621\n0.064195 0.038947 8.254241\nRb Ta P O\n1 1 2 8\ndirect\n0.000000 0.000000 0.000000 Rb\n-0.000001 0.000000 0.500000 Ta\n0.637108 0.637108 0.707456 P\n0.362892 0.362892 0.292544 P\n0.319155 0.319154 0.121870 O\n0.773809 0.300449 0.665088 O\n0.226192 0.699551 0.334912 O\n0.300449 0.773809 0.665088 O\n0.699551 0.226191 0.334912 O\n0.680846 0.680846 0.878129 O\n0.220783 0.220783 0.423733 O\n0.779217 0.779216 0.576267 O\n",
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"density_atomic": 0.06442274174067342,
"volume": 186.2696258458646,
"volume_molar": 9.347849217969422,
"formula_full": "Rb1 Ta1 P2 O8",
"formula_reduced": "RbTa(PO4)2",
"formula_anonymous": "ABC2D8",
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{
"id": "jvasp-85378",
"created_at": "2022-09-04T14:35:45.825659Z",
"updated_at": "2022-09-04T14:35:45.825675Z",
"structure_string": "Eu4 Br2 O4\n1.0\n3.968206 -0.000000 0.965087\n1.667052 6.190878 1.786180\n0.128485 0.464092 8.112391\nEu Br O\n4 2 4\ndirect\n0.654638 0.245175 0.445551 Eu\n0.963428 0.263703 0.809445 Eu\n0.036574 0.736297 0.190555 Eu\n0.345364 0.754825 0.554449 Eu\n0.297074 0.269555 0.136297 Br\n0.702928 0.730445 0.863703 Br\n0.847272 0.885267 0.420192 O\n0.152730 0.114733 0.579808 O\n0.466396 0.372284 0.694926 O\n0.533605 0.627716 0.305074 O\n",
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"elements": [
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"density_atomic": 0.05102456137544781,
"volume": 195.98404631875655,
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"formula_full": "Eu4 Br2 O4",
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"spacegroup": 12
},
{
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"created_at": "2022-09-04T14:35:45.721847Z",
"updated_at": "2022-09-04T14:35:45.721880Z",
"structure_string": "Bi4 Pd2\n1.0\n4.092830 0.000001 -1.365429\n-0.400926 5.609846 -1.201930\n0.001147 -0.015674 6.820889\nBi Pd\n4 2\ndirect\n0.843376 0.684694 0.686744 Bi\n0.156624 0.315307 0.313257 Bi\n0.427170 0.207400 0.854350 Bi\n0.572830 0.792601 0.145650 Bi\n0.776081 0.170549 0.552173 Pd\n0.223919 0.829452 0.447827 Pd\n",
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"formula_anonymous": "AB2",
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"spacegroup": 12
},
{
"id": "jvasp-87117",
"created_at": "2022-09-04T14:35:45.774291Z",
"updated_at": "2022-09-04T14:35:45.774314Z",
"structure_string": "Ba3 Er2 Cu2 Pt1 O10\n1.0\n5.837798 0.000000 0.000000\n-2.918899 6.030660 -1.706184\n0.000000 -0.025033 7.434704\nBa Er Cu Pt O\n3 2 2 1 10\ndirect\n0.153402 0.306804 0.542842 Ba\n0.846598 0.693196 0.457159 Ba\n0.000000 0.000000 0.000000 Ba\n0.689156 0.378311 0.874460 Er\n0.310844 0.621690 0.125540 Er\n0.411035 0.822069 0.802362 Cu\n0.588965 0.177931 0.197639 Cu\n0.500000 0.000000 0.500000 Pt\n0.299164 0.038793 0.720451 O\n0.667654 0.335307 0.553065 O\n0.700837 0.961207 0.279549 O\n0.086539 0.630515 0.874657 O\n0.456024 0.369485 0.125344 O\n0.913461 0.369485 0.125344 O\n0.543976 0.630515 0.874657 O\n0.332347 0.664694 0.446935 O\n0.739631 0.038793 0.720451 O\n0.260370 0.961207 0.279549 O\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "Ba-Cu-Er-O-Pt",
"density": 7.802258122050895,
"density_atomic": 0.06883492137552603,
"volume": 261.49517774272965,
"volume_molar": 8.748670935710763,
"formula_full": "Ba3 Er2 Cu2 Pt1 O10",
"formula_reduced": "Ba3Er2Cu2PtO10",
"formula_anonymous": "AB2C2D3E10",
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"spacegroup": 12
}
]
}