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{
"id": "jvasp-42971",
"created_at": "2022-09-04T14:37:27.224569Z",
"updated_at": "2022-09-04T14:37:27.224581Z",
"structure_string": "Li3 Si2 Ni2 O8\n1.0\n4.940719 -0.005086 0.003592\n0.041129 5.300170 0.035650\n0.018748 0.043212 6.320175\nLi Si Ni O\n3 2 2 8\ndirect\n0.496278 0.173140 0.998582 Li\n0.997753 0.826464 0.498789 Li\n0.003017 0.340329 0.246057 Li\n0.991331 0.324172 0.748441 Si\n0.493797 0.677405 0.245551 Si\n0.991423 0.826865 0.978527 Ni\n0.505279 0.165570 0.497344 Ni\n0.103571 0.184189 0.968810 O\n0.661280 0.283446 0.745716 O\n0.069709 0.623804 0.747220 O\n0.110411 0.189182 0.530065 O\n0.603891 0.827765 0.454460 O\n0.598723 0.378842 0.254827 O\n0.158346 0.686576 0.236912 O\n0.615335 0.825929 0.036521 O\n",
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{
"id": "jvasp-50783",
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"updated_at": "2022-09-04T14:37:07.345294Z",
"structure_string": "Li8 H6 Br2 O6\n1.0\n0.000000 5.395024 -0.059685\n7.481055 0.000000 0.000000\n0.000000 -0.380700 -6.432519\nLi H Br O\n8 6 2 6\ndirect\n0.072854 0.750000 0.919171 Li\n0.349851 0.478733 0.135101 Li\n0.349851 0.021267 0.135101 Li\n0.402312 0.750000 0.686613 Li\n0.597687 0.250000 0.313388 Li\n0.650148 0.978733 0.864900 Li\n0.650148 0.521266 0.864900 Li\n0.927145 0.250000 0.080830 Li\n0.806256 0.535297 0.230968 H\n0.806256 0.964702 0.230968 H\n0.838169 0.750000 0.628914 H\n0.161830 0.250000 0.371087 H\n0.193744 0.035297 0.769033 H\n0.193744 0.464702 0.769033 H\n0.166101 0.750000 0.334217 Br\n0.833898 0.250000 0.665784 Br\n0.289830 0.947530 0.851291 O\n0.289830 0.552469 0.851291 O\n0.244244 0.250000 0.238952 O\n0.755755 0.750000 0.761049 O\n0.710169 0.447530 0.148709 O\n0.710169 0.052469 0.148709 O\n",
"nsites": 22,
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"elements": [
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],
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"density_atomic": 0.08468395144496774,
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"volume_molar": 7.111312896060969,
"formula_full": "Li8 H6 Br2 O6",
"formula_reduced": "Li4H3BrO3",
"formula_anonymous": "AB3C3D4",
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"spacegroup": 11
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{
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"created_at": "2022-09-04T14:37:27.206885Z",
"updated_at": "2022-09-04T14:37:27.206911Z",
"structure_string": "Ba1 Zn1 Sn4 O8\n1.0\n2.988763 -5.176690 -0.000000\n2.988763 5.176690 -0.000000\n-0.000000 -0.000000 6.928652\nBa Zn Sn O\n1 1 4 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Zn\n0.333332 0.666666 0.708187 Sn\n0.666666 0.333332 0.708187 Sn\n0.333332 0.666666 0.291812 Sn\n0.666666 0.333332 0.291812 Sn\n0.289789 0.289789 0.696084 O\n0.710210 -0.000000 0.696084 O\n-0.000000 0.710210 0.696084 O\n0.710210 0.710210 0.303916 O\n-0.000000 0.289789 0.303916 O\n0.289789 -0.000000 0.303916 O\n0.333332 0.666666 0.000000 O\n0.666666 0.333332 0.000000 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 6.239225000449922,
"density_atomic": 0.06529886827956005,
"volume": 214.39881530660924,
"volume_molar": 9.222427461097451,
"formula_full": "Ba1 Zn1 Sn4 O8",
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"formula_anonymous": "ABC4D8",
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"spacegroup": 162
},
{
"id": "jvasp-29189",
"created_at": "2022-09-04T14:37:07.072790Z",
"updated_at": "2022-09-04T14:37:07.072804Z",
"structure_string": "Te4 Mo2 W2 Se4\n1.0\n3.444124 0.000000 0.000002\n-1.722062 2.982671 -0.000010\n0.000019 -0.000111 36.664457\nTe Mo W Se\n4 2 2 4\ndirect\n0.333324 0.666662 0.332310 Te\n0.333352 0.666693 0.708076 Te\n0.333323 0.666655 0.230934 Te\n0.333349 0.666687 0.606239 Te\n0.333324 0.666644 0.094764 Mo\n0.666653 0.333321 0.281625 Mo\n0.333340 0.666680 0.469331 W\n0.666677 0.333346 0.657196 W\n0.666654 0.333305 0.050225 Se\n0.666671 0.333341 0.424540 Se\n0.666657 0.333311 0.139393 Se\n0.666676 0.333350 0.514115 Se\n",
"nsites": 12,
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"elements": [
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],
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"density": 6.109705349633526,
"density_atomic": 0.03186044649761855,
"volume": 376.6425558692957,
"volume_molar": 18.901620730425524,
"formula_full": "Te4 Mo2 W2 Se4",
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"formula_anonymous": "ABC2D2",
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{
"id": "jvasp-47611",
"created_at": "2022-09-04T14:37:27.197109Z",
"updated_at": "2022-09-04T14:37:27.197134Z",
"structure_string": "Li2 Cr1 Co3 O8\n1.0\n-2.852844 1.647090 4.658676\n-0.000000 3.294181 -4.658676\n-2.824217 -1.630563 -4.646989\nLi Cr Co O\n2 1 3 8\ndirect\n0.876606 0.123394 0.629817 Li\n0.123393 0.876607 0.370183 Li\n0.500000 0.500000 0.500000 Cr\n0.500000 0.500000 -0.000000 Co\n0.500000 -0.000000 -0.000000 Co\n-0.000000 0.500000 0.000000 Co\n0.738700 0.712239 0.765162 O\n0.738700 0.261301 0.765161 O\n0.263777 0.736224 0.791334 O\n0.287762 0.261301 0.765162 O\n0.712238 0.738700 0.234838 O\n0.736223 0.263777 0.208666 O\n0.261300 0.738700 0.234838 O\n0.261300 0.287761 0.234838 O\n",
"nsites": 14,
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"elements": [
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],
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"density_atomic": 0.10739884846137901,
"volume": 130.35521516820032,
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"formula_full": "Li2 Cr1 Co3 O8",
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"spacegroup": 166
},
{
"id": "jvasp-10688",
"created_at": "2022-09-04T14:37:07.355371Z",
"updated_at": "2022-09-04T14:37:07.355393Z",
"structure_string": "K1 V1 P2 S7\n1.0\n6.249819 0.016273 -0.613490\n-0.698965 6.388515 -0.715152\n0.022569 0.013609 6.466252\nK V P S\n1 1 2 7\ndirect\n0.500000 0.112943 0.887057 K\n-0.000000 0.500160 0.499840 V\n0.084049 0.051329 0.347902 P\n0.915950 0.652097 0.948670 P\n-0.000001 0.987713 0.012287 S\n0.764803 0.541301 0.184108 S\n0.291815 0.315082 0.369084 S\n0.708184 0.630915 0.684918 S\n0.819481 0.143176 0.477010 S\n0.180519 0.522989 0.856824 S\n0.235196 0.815891 0.458699 S\n",
"nsites": 11,
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"elements": [
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"P",
"S"
],
"chemical_system": "K-P-S-V",
"density": 2.419042627808138,
"density_atomic": 0.04256853099108151,
"volume": 258.4068499405018,
"volume_molar": 14.146931124453632,
"formula_full": "K1 V1 P2 S7",
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"formula_anonymous": "ABC2D7",
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"spacegroup": 5
},
{
"id": "jvasp-47678",
"created_at": "2022-09-04T14:37:28.580801Z",
"updated_at": "2022-09-04T14:37:28.580816Z",
"structure_string": "Li1 V1 C2 O6\n1.0\n4.650949 -0.000000 0.000000\n-2.325475 1.342613 4.941213\n2.325475 -4.027840 0.000000\nLi V C O\n1 1 2 6\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 V\n0.246011 0.738035 0.246012 C\n0.753988 0.261965 0.753989 C\n0.038507 0.261955 0.482081 O\n0.517919 0.738044 0.258634 O\n0.258633 0.738044 0.961493 O\n0.741367 0.261955 0.038508 O\n0.482080 0.261955 0.741367 O\n0.961492 0.738044 0.517919 O\n",
"nsites": 10,
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"elements": [
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"C",
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],
"chemical_system": "C-Li-O-V",
"density": 3.19137923378317,
"density_atomic": 0.10803205487019894,
"volume": 92.56511886231407,
"volume_molar": 5.574401752549863,
"formula_full": "Li1 V1 C2 O6",
"formula_reduced": "LiV(CO3)2",
"formula_anonymous": "ABC2D6",
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"spacegroup": 148
},
{
"id": "jvasp-21960",
"created_at": "2022-09-04T14:37:33.214813Z",
"updated_at": "2022-09-04T14:37:33.214838Z",
"structure_string": "Cs2 Na1 Y1 F6\n1.0\n5.542878 0.000000 3.200182\n1.847626 5.225876 3.200182\n0.000000 0.000000 6.400365\nCs Na Y F\n2 1 1 6\ndirect\n0.750001 0.750001 0.749998 Cs\n0.250000 0.250000 0.249999 Cs\n0.500000 0.500000 0.499999 Na\n0.000000 0.000000 0.000000 Y\n0.241644 0.758357 0.758355 F\n0.241644 0.758357 0.241642 F\n0.758357 0.241643 0.758356 F\n0.241643 0.241643 0.758356 F\n0.758357 0.241643 0.241642 F\n0.758357 0.758357 0.241642 F\n",
"nsites": 10,
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"elements": [
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],
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"density": 4.4040013462702206,
"density_atomic": 0.05393874507466672,
"volume": 185.39548864470478,
"volume_molar": 11.164777288873937,
"formula_full": "Cs2 Na1 Y1 F6",
"formula_reduced": "Cs2NaYF6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-12602",
"created_at": "2022-09-04T14:37:27.187104Z",
"updated_at": "2022-09-04T14:37:27.187131Z",
"structure_string": "K4 H2 Br2 O2\n1.0\n0.000000 6.642707 0.013242\n4.242655 0.000000 0.000000\n0.000000 -2.618088 -8.022059\nK H Br O\n4 2 2 2\ndirect\n0.711180 0.750001 0.964843 K\n0.288820 0.250000 0.035157 K\n0.294988 0.250000 0.616769 K\n0.705012 0.750001 0.383231 K\n0.846224 0.250000 0.213393 H\n0.153776 0.750001 0.786608 H\n0.820019 0.250000 0.699397 Br\n0.179981 0.750001 0.300604 Br\n0.691245 0.250000 0.172843 O\n0.308756 0.750001 0.827157 O\n",
"nsites": 10,
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"elements": [
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],
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"density": 2.5739428808704266,
"density_atomic": 0.044260261248457125,
"volume": 225.93630760253572,
"volume_molar": 13.606202471771283,
"formula_full": "K4 H2 Br2 O2",
"formula_reduced": "K2HBrO",
"formula_anonymous": "ABCD2",
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"spacegroup": 11
},
{
"id": "jvasp-10727",
"created_at": "2022-09-04T14:37:27.167624Z",
"updated_at": "2022-09-04T14:37:27.167660Z",
"structure_string": "Rb1 Cd1 N3 O6\n1.0\n5.385911 -0.014981 -0.056479\n-0.056916 5.385631 -0.056479\n-0.014865 -0.014981 5.386186\nRb Cd N O\n1 1 3 6\ndirect\n0.547628 0.547628 0.547628 Rb\n0.012111 0.012111 0.012111 Cd\n0.071504 0.464561 0.028189 N\n0.464562 0.028189 0.071504 N\n0.028190 0.071504 0.464562 N\n0.580681 0.231463 0.069675 O\n0.069675 0.580682 0.231463 O\n0.833436 0.061545 0.594637 O\n0.594636 0.833436 0.061545 O\n0.061545 0.594636 0.833436 O\n0.231463 0.069676 0.580682 O\n",
"nsites": 11,
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],
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"formula_full": "Rb1 Cd1 N3 O6",
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},
{
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"created_at": "2022-09-04T14:37:34.245954Z",
"updated_at": "2022-09-04T14:37:34.245990Z",
"structure_string": "Cd1 Sb6 S8 I4\n1.0\n7.026764 -0.010127 2.420766\n0.987983 8.865817 -0.022662\n0.049502 -0.168293 8.958589\nCd Sb S I\n1 6 8 4\ndirect\n0.000000 0.000000 0.000000 Cd\n0.247185 0.357169 0.847045 Sb\n0.239189 0.066051 0.555436 Sb\n0.752813 0.642832 0.152957 Sb\n0.223607 0.701160 0.209825 Sb\n0.776391 0.298840 0.790176 Sb\n0.760810 0.933949 0.444565 Sb\n0.090949 0.989608 0.276486 S\n0.338285 0.068771 0.807169 S\n0.904122 0.641640 0.390575 S\n0.095877 0.358360 0.609426 S\n0.914263 0.312801 0.022342 S\n0.085736 0.687200 0.977659 S\n0.661713 0.931230 0.192832 S\n0.909050 0.010392 0.723515 S\n0.646938 0.668048 0.845917 I\n0.353061 0.331952 0.154084 I\n0.648918 0.287547 0.463557 I\n0.351080 0.712454 0.536444 I\n",
"nsites": 19,
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],
"chemical_system": "Cd-I-S-Sb",
"density": 4.793724471124876,
"density_atomic": 0.03412968430957776,
"volume": 556.7001390243759,
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"formula_full": "Cd1 Sb6 S8 I4",
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},
{
"id": "jvasp-59598",
"created_at": "2022-09-04T14:37:11.485082Z",
"updated_at": "2022-09-04T14:37:11.485100Z",
"structure_string": "Sm8 Fe2 Se12 O2\n1.0\n4.747208 -8.222404 -0.000000\n4.747208 8.222404 0.000000\n-0.000000 -0.000000 6.916233\nSm Fe Se O\n8 2 12 2\ndirect\n0.666667 0.333333 0.709709 Sm\n0.333333 0.666667 0.209709 Sm\n0.200044 0.799957 0.659174 Sm\n0.400088 0.200043 0.159175 Sm\n0.799957 0.599913 0.159175 Sm\n0.200043 0.400088 0.659174 Sm\n0.599913 0.799957 0.659174 Sm\n0.799957 0.200044 0.159175 Sm\n0.000000 0.000000 0.492830 Fe\n0.000000 0.000000 0.992830 Fe\n0.875200 0.750400 0.765775 Se\n0.750400 0.875200 0.265775 Se\n0.124800 0.249600 0.265775 Se\n0.875200 0.124801 0.765775 Se\n0.249600 0.124800 0.765775 Se\n0.124801 0.875200 0.265775 Se\n0.469292 0.938585 0.947284 Se\n0.938585 0.469292 0.447285 Se\n0.530708 0.061415 0.447285 Se\n0.061415 0.530708 0.947284 Se\n0.530708 0.469292 0.447285 Se\n0.469292 0.530708 0.947284 Se\n0.666667 0.333333 0.043119 O\n0.333333 0.666667 0.543118 O\n",
"nsites": 24,
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],
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"density": 7.05541620495865,
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"volume": 539.929036641693,
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"formula_full": "Sm8 Fe2 Se12 O2",
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"formula_anonymous": "ABC4D6",
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"spacegroup": 186
}
]
}