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{
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{
"id": "jvasp-21326",
"created_at": "2022-09-04T14:37:06.913699Z",
"updated_at": "2022-09-04T14:37:06.913709Z",
"structure_string": "Zn4 Cu2 W2 O12\n1.0\n0.000000 5.001263 0.007954\n5.107185 0.000000 0.000000\n0.000000 -4.888541 -8.571515\nZn Cu W O\n4 2 2 12\ndirect\n0.255090 0.973341 0.263319 Zn\n0.744911 0.473341 0.236682 Zn\n0.744911 0.026660 0.736682 Zn\n0.255090 0.526660 0.763319 Zn\n0.500000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.500000 W\n0.000000 0.500000 0.000000 W\n0.661669 0.116522 0.300939 O\n0.338331 0.616523 0.199062 O\n0.725817 0.691907 0.045447 O\n0.274184 0.191907 0.454554 O\n0.274184 0.308094 0.954554 O\n0.918522 0.198962 0.103207 O\n0.081479 0.801039 0.896794 O\n0.918522 0.301039 0.603207 O\n0.338332 0.883479 0.699062 O\n0.081478 0.698962 0.396794 O\n0.725817 0.808094 0.545447 O\n0.661669 0.383478 0.800939 O\n",
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{
"id": "jvasp-34312",
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"updated_at": "2022-09-04T14:37:09.620788Z",
"structure_string": "Sr4 U2 Zn2 O12\n1.0\n0.000000 5.830512 -0.014398\n5.885297 0.000000 0.000000\n0.000000 -5.809668 -8.216873\nSr U Zn O\n4 2 2 12\ndirect\n0.259921 0.038040 0.251649 Sr\n0.740079 0.538040 0.248351 Sr\n0.740079 0.961961 0.748351 Sr\n0.259920 0.461961 0.751649 Sr\n0.000000 0.500000 0.000000 U\n-0.000000 0.000000 0.500000 U\n0.500000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Zn\n0.831355 0.978846 0.252300 O\n0.674021 0.792958 0.460402 O\n0.750812 0.284835 0.457168 O\n0.168644 0.021154 0.747700 O\n0.168644 0.478846 0.247700 O\n0.249188 0.784835 0.042832 O\n0.750811 0.215165 0.957168 O\n0.325979 0.292957 0.039598 O\n0.249188 0.715166 0.542832 O\n0.831355 0.521154 0.752299 O\n0.674021 0.707043 0.960402 O\n0.325978 0.207043 0.539598 O\n",
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"spacegroup": 14
},
{
"id": "jvasp-21311",
"created_at": "2022-09-04T14:37:09.682948Z",
"updated_at": "2022-09-04T14:37:09.682974Z",
"structure_string": "Zn4 Sb2 W2 O12\n1.0\n0.000000 5.423247 -0.111601\n5.461467 0.000000 0.000000\n0.000000 -5.074001 -8.072737\nZn Sb W O\n4 2 2 12\ndirect\n0.286292 0.989111 0.256742 Zn\n0.713708 0.489111 0.243258 Zn\n0.713709 0.010889 0.743258 Zn\n0.286293 0.510889 0.756743 Zn\n0.500000 0.000000 -0.000000 Sb\n0.500000 0.500000 0.500000 Sb\n0.000000 0.000000 0.500000 W\n0.000000 0.500000 0.000000 W\n0.667096 0.130266 0.283741 O\n0.332905 0.630267 0.216259 O\n0.733970 0.645337 0.055537 O\n0.266031 0.145337 0.444463 O\n0.266031 0.354663 0.944463 O\n0.968610 0.196437 0.096166 O\n0.031391 0.803563 0.903834 O\n0.968610 0.303563 0.596167 O\n0.332905 0.869734 0.716259 O\n0.031391 0.696438 0.403834 O\n0.733970 0.854663 0.555538 O\n0.667096 0.369734 0.783741 O\n",
"nsites": 20,
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"elements": [
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"W",
"O"
],
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"density": 7.30059343589364,
"density_atomic": 0.08257703269798294,
"volume": 242.19809487642837,
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"formula_full": "Zn4 Sb2 W2 O12",
"formula_reduced": "Zn2SbWO6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 14
},
{
"id": "jvasp-49176",
"created_at": "2022-09-04T14:37:09.720358Z",
"updated_at": "2022-09-04T14:37:09.720368Z",
"structure_string": "Sn4 P4 S12\n1.0\n0.000000 6.625905 -0.061615\n7.508434 0.000000 0.000000\n0.000000 -6.472264 -9.366669\nSn P S\n4 4 12\ndirect\n0.753386 0.132137 0.466089 Sn\n0.753387 0.867863 0.966089 Sn\n0.200429 0.379274 0.971368 Sn\n0.200429 0.620725 0.471368 Sn\n0.870082 0.643459 0.683205 P\n0.870082 0.356541 0.183205 P\n0.129583 0.863448 0.816708 P\n0.129583 0.136551 0.316708 P\n0.900958 0.054463 0.808414 S\n0.900958 0.945537 0.308414 S\n0.293975 0.948660 0.719989 S\n0.293974 0.051340 0.219988 S\n0.365432 0.750884 0.010659 S\n0.717788 0.561173 0.789247 S\n0.092327 0.446192 0.694857 S\n0.092327 0.553808 0.194857 S\n0.630943 0.255771 0.986167 S\n0.717788 0.438826 0.289247 S\n0.365432 0.249115 0.510659 S\n0.630942 0.744228 0.486167 S\n",
"nsites": 20,
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],
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"density": 3.4823201386627307,
"density_atomic": 0.04264504563768875,
"volume": 468.98765614930994,
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"formula_full": "Sn4 P4 S12",
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"spacegroup": 7
},
{
"id": "jvasp-59773",
"created_at": "2022-09-04T14:37:05.764867Z",
"updated_at": "2022-09-04T14:37:05.764889Z",
"structure_string": "Mn12 Ge4 Ir4\n1.0\n6.575578 -0.000000 0.000000\n0.000000 6.575578 0.000000\n-0.000000 -0.000000 6.575578\nMn Ge Ir\n12 4 4\ndirect\n0.121743 0.205650 0.452811 Mn\n0.378258 0.794351 0.952811 Mn\n0.878258 0.705650 0.047189 Mn\n0.705650 0.047189 0.878258 Mn\n0.547189 0.621743 0.294350 Mn\n0.047189 0.878258 0.705650 Mn\n0.621743 0.294350 0.547189 Mn\n0.952811 0.378258 0.794351 Mn\n0.294350 0.547189 0.621743 Mn\n0.205650 0.452811 0.121743 Mn\n0.452811 0.121743 0.205650 Mn\n0.794351 0.952811 0.378258 Mn\n0.941288 0.558713 0.441287 Ge\n0.558713 0.441287 0.941288 Ge\n0.441287 0.941288 0.558713 Ge\n0.058713 0.058713 0.058713 Ge\n0.809393 0.309393 0.190607 Ir\n0.309393 0.190607 0.809393 Ir\n0.190607 0.809393 0.309393 Ir\n0.690607 0.690607 0.690607 Ir\n",
"nsites": 20,
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"elements": [
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"Ge",
"Ir"
],
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"density": 10.037913908162624,
"density_atomic": 0.07034418371227935,
"volume": 284.31632786875,
"volume_molar": 8.560964733959619,
"formula_full": "Mn12 Ge4 Ir4",
"formula_reduced": "Mn3GeIr",
"formula_anonymous": "ABC3",
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"spacegroup": 198
},
{
"id": "jvasp-21223",
"created_at": "2022-09-04T14:37:06.468109Z",
"updated_at": "2022-09-04T14:37:06.468127Z",
"structure_string": "Li8 Se2 O10\n1.0\n5.207365 0.008974 0.645075\n2.038969 4.791589 0.645075\n0.021893 0.014503 7.848700\nLi Se O\n8 2 10\ndirect\n0.363811 0.032883 0.353544 Li\n0.967116 0.636188 0.146455 Li\n0.566093 0.223656 0.943504 Li\n0.776343 0.433905 0.556495 Li\n0.433906 0.776343 0.056495 Li\n0.223656 0.566093 0.443504 Li\n0.636189 0.967116 0.646455 Li\n0.032883 0.363810 0.853544 Li\n0.828673 0.171326 0.249999 Se\n0.171326 0.828673 0.749999 Se\n0.866373 0.133625 0.750000 O\n0.133626 0.866374 0.249999 O\n0.414200 0.767159 0.571514 O\n0.232840 0.585799 0.928485 O\n0.585799 0.232839 0.428485 O\n0.767159 0.414200 0.071514 O\n0.348991 0.006881 0.841109 O\n0.993117 0.651008 0.658890 O\n0.006882 0.348991 0.341109 O\n0.651009 0.993117 0.158890 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Li-O-Se",
"density": 3.1703797058788346,
"density_atomic": 0.10225134215245041,
"volume": 195.59645456957662,
"volume_molar": 5.889546907874677,
"formula_full": "Li8 Se2 O10",
"formula_reduced": "Li4SeO5",
"formula_anonymous": "AB4C5",
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"spacegroup": 15
},
{
"id": "jvasp-18993",
"created_at": "2022-09-04T14:37:06.454255Z",
"updated_at": "2022-09-04T14:37:06.454276Z",
"structure_string": "Sb8 Se12\n1.0\n4.041452 -0.000000 0.000000\n0.000000 11.596570 0.000000\n0.000000 0.000000 12.061102\nSb Se\n8 12\ndirect\n0.750000 0.039756 0.146774 Sb\n0.250000 0.960244 0.853225 Sb\n0.250000 0.539756 0.353226 Sb\n0.750000 0.460244 0.646774 Sb\n0.250000 0.329858 0.026160 Sb\n0.750000 0.670142 0.973840 Sb\n0.750000 0.829858 0.473840 Sb\n0.250000 0.170142 0.526160 Sb\n0.250000 0.947336 0.371883 Se\n0.750000 0.052664 0.628116 Se\n0.250000 0.304277 0.712554 Se\n0.750000 0.695723 0.287445 Se\n0.750000 0.804277 0.787445 Se\n0.250000 0.868416 0.053756 Se\n0.750000 0.368416 0.446244 Se\n0.250000 0.631584 0.553756 Se\n0.250000 0.552664 0.871883 Se\n0.750000 0.131584 0.946244 Se\n0.250000 0.195723 0.212554 Se\n0.750000 0.447336 0.128116 Se\n",
"nsites": 20,
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],
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"density": 5.644924248228103,
"density_atomic": 0.03538148252926166,
"volume": 565.2674385099419,
"volume_molar": 17.020600408757574,
"formula_full": "Sb8 Se12",
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"spacegroup": 62
},
{
"id": "jvasp-43446",
"created_at": "2022-09-04T14:37:08.683736Z",
"updated_at": "2022-09-04T14:37:08.683759Z",
"structure_string": "Ag4 Ru4 O12\n1.0\n-5.055438 5.055438 -0.000000\n5.055438 0.000000 5.055438\n5.055438 5.055438 -0.000000\nAg Ru O\n4 4 12\ndirect\n0.500000 0.500000 0.000000 Ag\n0.000000 0.000000 0.000000 Ag\n0.000000 0.500000 0.000000 Ag\n0.000000 0.000000 0.500000 Ag\n0.500000 0.000000 0.000000 Ru\n0.500000 0.000000 0.500000 Ru\n0.500000 0.500000 0.500000 Ru\n0.000000 0.500000 0.500000 Ru\n0.427173 0.250000 0.822828 O\n0.177173 0.354345 0.572828 O\n0.177173 0.750000 0.177173 O\n0.572828 0.750000 0.572828 O\n0.427173 0.250000 0.427173 O\n0.572828 0.145655 0.177173 O\n0.822828 0.250000 0.822828 O\n0.572828 0.750000 0.177173 O\n0.427173 0.854346 0.822828 O\n0.822828 0.250000 0.427173 O\n0.822828 0.645655 0.427173 O\n0.177173 0.750000 0.572828 O\n",
"nsites": 20,
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],
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"density": 6.60432386620444,
"density_atomic": 0.07739691215541074,
"volume": 258.4082419184965,
"volume_molar": 7.780854031886593,
"formula_full": "Ag4 Ru4 O12",
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"formula_anonymous": "ABC3",
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"spacegroup": 227
},
{
"id": "jvasp-49172",
"created_at": "2022-09-04T14:37:08.679354Z",
"updated_at": "2022-09-04T14:37:08.679369Z",
"structure_string": "Ho6 Sc2 O12\n1.0\n6.551328 0.010711 -0.250268\n-0.260420 6.546159 -0.250268\n0.010276 0.010711 6.556099\nHo Sc O\n6 2 12\ndirect\n0.438580 0.746806 0.931055 Ho\n0.746807 0.931055 0.438579 Ho\n0.561421 0.253193 0.068945 Ho\n0.068945 0.561420 0.253193 Ho\n0.253194 0.068945 0.561420 Ho\n0.931056 0.438579 0.746806 Ho\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Sc\n0.693305 0.929401 0.085975 O\n0.070599 0.914025 0.306695 O\n0.407008 0.537123 0.192962 O\n0.085976 0.693304 0.929401 O\n0.929402 0.085975 0.693304 O\n0.807038 0.592993 0.462877 O\n0.462878 0.807038 0.592992 O\n0.592993 0.462877 0.807038 O\n0.192962 0.407007 0.537123 O\n0.537123 0.192962 0.407007 O\n0.306696 0.070599 0.914025 O\n0.914025 0.306695 0.070598 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 7.507875543420438,
"density_atomic": 0.07111909057948188,
"volume": 281.21844412012314,
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"formula_full": "Ho6 Sc2 O12",
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"formula_anonymous": "AB3C6",
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"spacegroup": 148
},
{
"id": "jvasp-29640",
"created_at": "2022-09-04T14:37:08.588021Z",
"updated_at": "2022-09-04T14:37:08.588038Z",
"structure_string": "Sn4 P4 Se12\n1.0\n6.951831 0.000000 -0.132699\n0.000000 7.664654 0.000000\n-0.003899 0.000000 9.821702\nSn P Se\n4 4 12\ndirect\n0.461833 0.880219 0.720507 Sn\n0.538166 0.119780 0.279493 Sn\n0.961833 0.619780 0.220507 Sn\n0.038166 0.380220 0.779493 Sn\n0.942373 0.891796 0.566445 P\n0.442373 0.608203 0.066445 P\n0.057626 0.108203 0.433555 P\n0.557626 0.391796 0.933554 P\n0.384951 0.494227 0.268869 Se\n0.884950 0.005773 0.768868 Se\n0.615049 0.505772 0.731131 Se\n0.336112 0.185877 0.940548 Se\n0.663888 0.814123 0.059452 Se\n0.836112 0.314123 0.440548 Se\n0.826828 0.297076 0.039634 Se\n0.673171 0.797076 0.460365 Se\n0.173171 0.702923 0.960365 Se\n0.326828 0.202923 0.539634 Se\n0.115049 0.994227 0.231131 Se\n0.163888 0.685877 0.559452 Se\n",
"nsites": 20,
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],
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"density": 4.9063102285200815,
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"volume": 523.3295072142112,
"volume_molar": 15.757819781527076,
"formula_full": "Sn4 P4 Se12",
"formula_reduced": "SnPSe3",
"formula_anonymous": "ABC3",
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"spacegroup": 14
},
{
"id": "jvasp-50517",
"created_at": "2022-09-04T14:37:09.782195Z",
"updated_at": "2022-09-04T14:37:09.782220Z",
"structure_string": "Li2 Nd2 Ti4 O12\n1.0\n5.375046 0.000000 -0.000000\n0.000000 5.375046 0.000000\n0.000000 0.000000 7.913118\nLi Nd Ti O\n2 2 4 12\ndirect\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Nd\n0.500000 0.000000 0.500000 Nd\n0.000000 0.000000 0.235916 Ti\n0.000000 0.000000 0.764085 Ti\n0.500000 0.500000 0.235916 Ti\n0.500000 0.500000 0.764085 Ti\n0.694037 0.194036 0.258296 O\n0.694037 0.805964 0.741704 O\n0.500000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.305964 0.194036 0.741704 O\n0.000000 0.000000 0.500000 O\n0.194036 0.305964 0.258296 O\n0.194036 0.694037 0.741704 O\n0.805964 0.694037 0.258296 O\n0.000000 0.000000 0.000000 O\n0.305964 0.805964 0.258296 O\n0.805964 0.305964 0.741704 O\n",
"nsites": 20,
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],
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"density": 4.981401381522659,
"density_atomic": 0.08748185492883866,
"volume": 228.61883777234516,
"volume_molar": 6.883874107263338,
"formula_full": "Li2 Nd2 Ti4 O12",
"formula_reduced": "LiNdTi2O6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 125
},
{
"id": "jvasp-55531",
"created_at": "2022-09-04T14:37:08.645425Z",
"updated_at": "2022-09-04T14:37:08.645445Z",
"structure_string": "Sr4 Pb4 O12\n1.0\n5.925384 -0.000000 0.000000\n-0.000000 6.093364 0.000000\n0.000000 0.000000 8.427616\nSr Pb O\n4 4 12\ndirect\n0.986031 0.447270 0.250000 Sr\n0.486032 0.052730 0.750000 Sr\n0.513968 0.947270 0.250000 Sr\n0.013968 0.552729 0.750000 Sr\n0.000000 0.000000 0.000000 Pb\n0.500000 0.500000 0.000000 Pb\n0.500000 0.500000 0.500000 Pb\n0.000000 0.000000 0.500000 Pb\n0.603684 0.458911 0.750000 O\n0.103684 0.041088 0.250000 O\n0.198789 0.297312 0.945741 O\n0.698788 0.202688 0.054260 O\n0.301211 0.797312 0.554260 O\n0.698788 0.202688 0.445741 O\n0.801211 0.702687 0.054260 O\n0.301211 0.797312 0.945741 O\n0.396315 0.541088 0.250000 O\n0.198789 0.297312 0.554260 O\n0.801211 0.702687 0.445741 O\n0.896315 0.958911 0.750000 O\n",
"nsites": 20,
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],
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"density": 7.483324831936879,
"density_atomic": 0.06572818407292984,
"volume": 304.2834711180923,
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"formula_full": "Sr4 Pb4 O12",
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"formula_anonymous": "ABC3",
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"spacegroup": 62
}
]
}