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{
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{
"id": "jvasp-39018",
"created_at": "2022-09-04T14:37:55.971903Z",
"updated_at": "2022-09-04T14:37:55.971931Z",
"structure_string": "Zn6 P4 O16\n1.0\n0.000000 4.930331 0.039510\n9.314353 0.000000 0.000000\n0.000000 -4.899345 -6.524862\nZn P O\n6 4 16\ndirect\n0.832547 0.370621 0.840851 Zn\n0.167451 0.870621 0.659149 Zn\n0.167452 0.629379 0.159149 Zn\n0.832548 0.129379 0.340851 Zn\n0.000000 0.000000 0.000000 Zn\n-0.000001 0.500000 0.500000 Zn\n0.661641 0.816286 0.160649 P\n0.338358 0.316287 0.339351 P\n0.661641 0.683713 0.660649 P\n0.338357 0.183713 0.839351 P\n0.941221 0.678134 0.626899 O\n0.680680 0.120972 0.031668 O\n0.319319 0.620972 0.468331 O\n0.941222 0.821865 0.126899 O\n0.058777 0.321865 0.373101 O\n0.058776 0.178135 0.873101 O\n0.779769 0.912671 0.348248 O\n0.395209 0.159791 0.304556 O\n0.220230 0.087328 0.651752 O\n0.779768 0.587328 0.848248 O\n0.604790 0.659791 0.195444 O\n0.680679 0.379027 0.531668 O\n0.395209 0.340209 0.804556 O\n0.604789 0.840209 0.695444 O\n0.220230 0.412671 0.151752 O\n0.319319 0.879027 0.968331 O\n",
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"volume": 297.83720706677957,
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"formula_full": "Zn6 P4 O16",
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{
"id": "jvasp-59103",
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"updated_at": "2022-09-04T14:38:29.035766Z",
"structure_string": "Zn6 P4 S16\n1.0\n7.795668 0.000000 -0.000000\n0.000000 7.795668 0.000000\n-0.000000 0.000000 9.207524\nZn P S\n6 4 16\ndirect\n0.000000 0.500000 0.484100 Zn\n0.500000 0.000000 0.515900 Zn\n0.000000 0.500000 0.015900 Zn\n0.500000 0.000000 0.984100 Zn\n0.500000 0.500000 0.000000 Zn\n0.000000 0.000000 0.500000 Zn\n0.243512 0.256488 0.250000 P\n0.256488 0.756488 0.750000 P\n0.756488 0.743512 0.250000 P\n0.743512 0.243512 0.750000 P\n0.233535 0.969721 0.874849 S\n0.530279 0.266465 0.625150 S\n0.469721 0.733535 0.625150 S\n0.266465 0.469721 0.374850 S\n0.733535 0.530279 0.374850 S\n0.030279 0.233535 0.125150 S\n0.766465 0.030279 0.874849 S\n0.747907 0.982304 0.359329 S\n0.982304 0.252093 0.640670 S\n0.017696 0.747907 0.640670 S\n0.252093 0.017696 0.359329 S\n0.517696 0.752093 0.140671 S\n0.247907 0.517696 0.859329 S\n0.482304 0.247907 0.140671 S\n0.969721 0.766465 0.125150 S\n0.752093 0.482304 0.859329 S\n",
"nsites": 26,
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"elements": [
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"P",
"S"
],
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"density": 3.054774177860576,
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"volume": 559.5636958445571,
"volume_molar": 12.960659002160577,
"formula_full": "Zn6 P4 S16",
"formula_reduced": "Zn3(PS4)2",
"formula_anonymous": "A2B3C8",
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},
{
"id": "jvasp-41499",
"created_at": "2022-09-04T14:37:44.181150Z",
"updated_at": "2022-09-04T14:37:44.181176Z",
"structure_string": "Zn3 Pt1\n1.0\n-1.896588 1.896588 4.038204\n1.896588 -1.896588 4.038204\n1.896588 1.896588 -4.038204\nZn Pt\n3 1\ndirect\n0.749998 0.250000 0.499999 Zn\n0.250000 0.749998 0.499999 Zn\n0.500000 0.500000 0.000000 Zn\n0.000000 0.000000 0.000000 Pt\n",
"nsites": 4,
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"elements": [
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],
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"density": 11.183478601275477,
"density_atomic": 0.06884394494057465,
"volume": 58.10242285581915,
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"formula_full": "Zn3 Pt1",
"formula_reduced": "Zn3Pt",
"formula_anonymous": "AB3",
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"spacegroup": 139
},
{
"id": "jvasp-41492",
"created_at": "2022-09-04T14:37:46.017815Z",
"updated_at": "2022-09-04T14:37:46.017834Z",
"structure_string": "Zn3 Rh1\n1.0\n-1.855531 1.855531 4.083763\n1.855531 -1.855531 4.083763\n1.855531 1.855531 -4.083763\nZn Rh\n3 1\ndirect\n0.750000 0.250001 0.500000 Zn\n0.250001 0.750000 0.500000 Zn\n0.500000 0.500000 0.000000 Zn\n0.000000 0.000000 0.000000 Rh\n",
"nsites": 4,
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],
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"density": 8.831932636373342,
"density_atomic": 0.07112184939778658,
"volume": 56.24150712993813,
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"formula_anonymous": "AB3",
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"spacegroup": 139
},
{
"id": "jvasp-37553",
"created_at": "2022-09-04T14:37:54.689511Z",
"updated_at": "2022-09-04T14:37:54.689534Z",
"structure_string": "Zn6 Rh2\n1.0\n2.712852 -4.698797 0.000000\n2.712852 4.698797 -0.000000\n0.000000 0.000000 4.401445\nZn Rh\n6 2\ndirect\n0.662029 0.831015 0.250000 Zn\n0.168984 0.831015 0.250000 Zn\n0.168985 0.337971 0.250000 Zn\n0.337971 0.168985 0.750001 Zn\n0.831015 0.168984 0.750001 Zn\n0.831015 0.662029 0.750001 Zn\n0.333333 0.666667 0.750001 Rh\n0.666667 0.333333 0.250000 Rh\n",
"nsites": 8,
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"elements": [
"Zn",
"Rh"
],
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"density": 8.853288863437115,
"density_atomic": 0.07129382697364346,
"volume": 112.21167862061202,
"volume_molar": 8.446931544615103,
"formula_full": "Zn6 Rh2",
"formula_reduced": "Zn3Rh",
"formula_anonymous": "AB3",
"energy_above_hull": 0.0032249999999999,
"spacegroup": 194
},
{
"id": "jvasp-19686",
"created_at": "2022-09-04T14:38:32.248954Z",
"updated_at": "2022-09-04T14:38:32.248985Z",
"structure_string": "Zn6 Ru2\n1.0\n3.683910 0.000000 -0.867719\n-0.204385 3.678236 -0.867719\n0.001493 0.001578 8.260230\nZn Ru\n6 2\ndirect\n0.629090 0.629091 0.258180 Zn\n0.370908 0.370910 0.741820 Zn\n0.500000 -0.000000 -0.000000 Zn\n-0.000001 0.500001 -0.000000 Zn\n0.749999 0.250001 0.500000 Zn\n0.249999 0.750001 0.500000 Zn\n0.882668 0.882671 0.765339 Ru\n0.117330 0.117330 0.234661 Ru\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Zn",
"Ru"
],
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"density": 8.82042947702015,
"density_atomic": 0.07146774826873453,
"volume": 111.938604388629,
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"formula_full": "Zn6 Ru2",
"formula_reduced": "Zn3Ru",
"formula_anonymous": "AB3",
"energy_above_hull": 0.0,
"spacegroup": 139
},
{
"id": "jvasp-80104",
"created_at": "2022-09-04T14:37:05.724163Z",
"updated_at": "2022-09-04T14:37:05.724191Z",
"structure_string": "Zn3 Sb1\n1.0\n-2.106037 2.106037 4.389661\n2.106037 -2.106037 4.389661\n2.106037 2.106037 -4.389661\nZn Sb\n3 1\ndirect\n0.750000 0.250000 0.500000 Zn\n0.250000 0.750000 0.500000 Zn\n0.499999 0.499999 0.000000 Zn\n0.000000 0.000000 0.000000 Sb\n",
"nsites": 4,
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"elements": [
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"Sb"
],
"chemical_system": "Sb-Zn",
"density": 6.780090574432927,
"density_atomic": 0.0513614202076117,
"volume": 77.87946641333733,
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},
{
"id": "jvasp-110484",
"created_at": "2022-09-04T14:38:40.043776Z",
"updated_at": "2022-09-04T14:38:40.043803Z",
"structure_string": "Zn3 Si1\n1.0\n3.618156 0.000228 -3.259684\n-0.716518 3.546499 -3.259684\n-0.000186 -0.000228 4.869969\nZn Si\n3 1\ndirect\n0.750000 0.250000 0.500001 Zn\n0.249999 0.750000 0.500001 Zn\n0.500000 0.500000 0.000001 Zn\n0.000000 0.000000 0.000000 Si\n",
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],
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"density_atomic": 0.06401451639632709,
"volume": 62.48582704640263,
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"formula_full": "Zn3 Si1",
"formula_reduced": "Zn3Si",
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"spacegroup": 139
},
{
"id": "jvasp-60092",
"created_at": "2022-09-04T14:38:36.037451Z",
"updated_at": "2022-09-04T14:38:36.037472Z",
"structure_string": "Zn12 Si12 Bi8 O48\n1.0\n10.177866 -0.000000 -3.598420\n-5.088933 8.814291 -3.598420\n0.000000 0.000000 10.795257\nZn Si Bi O\n12 12 8 48\ndirect\n0.375000 0.750000 0.125000 Zn\n0.250000 0.375000 0.125000 Zn\n0.625000 0.875000 0.750000 Zn\n0.875000 0.625000 0.250000 Zn\n0.625000 0.250000 0.875000 Zn\n0.750000 0.625000 0.875000 Zn\n0.250000 0.875000 0.625000 Zn\n0.875000 0.750000 0.625000 Zn\n0.125000 0.375000 0.750000 Zn\n0.375000 0.125000 0.250000 Zn\n0.125000 0.250000 0.375000 Zn\n0.750000 0.125000 0.375000 Zn\n0.375000 0.625000 0.750000 Si\n0.250000 0.625000 0.375000 Si\n0.625000 0.750000 0.375000 Si\n0.875000 0.250000 0.125000 Si\n0.125000 0.875000 0.250000 Si\n0.750000 0.375000 0.625000 Si\n0.750000 0.875000 0.125000 Si\n0.125000 0.750000 0.875000 Si\n0.625000 0.375000 0.250000 Si\n0.375000 0.250000 0.625000 Si\n0.250000 0.125000 0.875000 Si\n0.875000 0.125000 0.750000 Si\n0.500000 0.500000 0.000000 Bi\n0.500000 0.000000 0.000000 Bi\n0.500000 0.500000 0.500000 Bi\n0.500000 -0.000000 0.500000 Bi\n0.000000 0.500000 0.500000 Bi\n-0.000000 -0.000000 0.500000 Bi\n0.000000 0.500000 0.000000 Bi\n0.000000 0.000000 0.000000 Bi\n0.974902 0.708876 0.106823 O\n0.868079 0.393177 0.102053 O\n0.766026 0.397947 0.791124 O\n0.766026 0.868078 0.974902 O\n0.397947 0.791124 0.766026 O\n0.393177 0.791124 0.525099 O\n0.791124 0.766026 0.397947 O\n0.733975 0.708876 0.102053 O\n0.708876 0.106823 0.974902 O\n0.631922 0.733974 0.525099 O\n0.102053 0.868078 0.393177 O\n0.733975 0.525098 0.631922 O\n0.393177 0.102053 0.868079 O\n0.106823 0.974902 0.708876 O\n0.631922 0.397947 0.106823 O\n0.525099 0.393177 0.791124 O\n0.868079 0.974902 0.766026 O\n0.397947 0.106823 0.631922 O\n0.791124 0.525098 0.393177 O\n0.974902 0.766026 0.868079 O\n0.102053 0.733974 0.708876 O\n0.525099 0.631921 0.733975 O\n0.266026 0.291124 0.897947 O\n0.208876 0.233974 0.602053 O\n0.368079 0.266026 0.474902 O\n0.266026 0.474902 0.368079 O\n0.025098 0.291124 0.893177 O\n0.131922 0.606823 0.897947 O\n0.233975 0.602053 0.208876 O\n0.233975 0.131921 0.025098 O\n0.602053 0.208876 0.233975 O\n0.606823 0.208876 0.474902 O\n0.708876 0.102053 0.733975 O\n0.893177 0.368078 0.602053 O\n0.291124 0.897947 0.266026 O\n0.897947 0.266026 0.291124 O\n0.025098 0.233974 0.131922 O\n0.208876 0.474902 0.606823 O\n0.602053 0.893177 0.368079 O\n0.131922 0.025098 0.233975 O\n0.474902 0.606823 0.208876 O\n0.368079 0.602053 0.893177 O\n0.893177 0.025098 0.291124 O\n0.606824 0.897947 0.131922 O\n0.106823 0.631921 0.397947 O\n0.897947 0.131921 0.606823 O\n0.291124 0.893177 0.025098 O\n0.474902 0.368078 0.266026 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
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"Bi",
"O"
],
"chemical_system": "Bi-O-Si-Zn",
"density": 6.107102880883915,
"density_atomic": 0.08260624629677735,
"volume": 968.4497672559294,
"volume_molar": 7.290176021755557,
"formula_full": "Zn12 Si12 Bi8 O48",
"formula_reduced": "Zn3Si3(BiO6)2",
"formula_anonymous": "A2B3C3D12",
"energy_above_hull": 2.14231438,
"spacegroup": 230
},
{
"id": "jvasp-60090",
"created_at": "2022-09-04T14:38:36.628018Z",
"updated_at": "2022-09-04T14:38:36.628029Z",
"structure_string": "Zn12 Si12 Sb8 O48\n1.0\n10.074197 -0.000000 -3.561767\n-5.037098 8.724511 -3.561767\n0.000000 0.000000 10.685299\nZn Si Sb O\n12 12 8 48\ndirect\n0.375000 0.750000 0.125000 Zn\n0.250000 0.375000 0.125000 Zn\n0.625000 0.875000 0.750000 Zn\n0.875000 0.625000 0.250000 Zn\n0.625000 0.250000 0.875000 Zn\n0.750000 0.625000 0.875000 Zn\n0.250000 0.875000 0.625000 Zn\n0.875000 0.750000 0.625000 Zn\n0.125000 0.375000 0.750000 Zn\n0.375000 0.125000 0.250000 Zn\n0.125000 0.250000 0.375000 Zn\n0.750000 0.125000 0.375000 Zn\n0.375000 0.625000 0.750000 Si\n0.250000 0.625000 0.375000 Si\n0.625000 0.750000 0.375000 Si\n0.875000 0.250000 0.125000 Si\n0.125000 0.875000 0.250000 Si\n0.750000 0.375000 0.625000 Si\n0.750000 0.875000 0.124999 Si\n0.125000 0.750000 0.875000 Si\n0.625000 0.375000 0.250000 Si\n0.375000 0.250000 0.625000 Si\n0.250000 0.125000 0.875000 Si\n0.875000 0.125000 0.750000 Si\n0.500000 0.500000 -0.000000 Sb\n0.500000 0.000000 -0.000000 Sb\n0.500000 0.500000 0.500000 Sb\n0.500000 0.000000 0.500000 Sb\n-0.000000 0.500000 0.500000 Sb\n-0.000000 -0.000000 0.500000 Sb\n-0.000000 0.500000 -0.000000 Sb\n0.000000 0.000000 0.000000 Sb\n0.975667 0.705175 0.105999 O\n0.869667 0.394000 0.099175 O\n0.770493 0.400825 0.794825 O\n0.770493 0.869667 0.975666 O\n0.400825 0.794825 0.770493 O\n0.394000 0.794825 0.524333 O\n0.794825 0.770493 0.400825 O\n0.729507 0.705175 0.099175 O\n0.705175 0.106000 0.975667 O\n0.630333 0.729507 0.524333 O\n0.099175 0.869667 0.394000 O\n0.729507 0.524333 0.630333 O\n0.394000 0.099175 0.869667 O\n0.106000 0.975667 0.705175 O\n0.630333 0.400825 0.106000 O\n0.524333 0.394000 0.794825 O\n0.869667 0.975667 0.770492 O\n0.400825 0.106000 0.630333 O\n0.794825 0.524333 0.394000 O\n0.975667 0.770493 0.869666 O\n0.099175 0.729507 0.705175 O\n0.524333 0.630333 0.729507 O\n0.270493 0.294825 0.900825 O\n0.205175 0.229507 0.599175 O\n0.369667 0.270493 0.475667 O\n0.270493 0.475667 0.369667 O\n0.024333 0.294825 0.894000 O\n0.130333 0.606000 0.900825 O\n0.229507 0.599175 0.205175 O\n0.229507 0.130333 0.024333 O\n0.599175 0.205175 0.229507 O\n0.606000 0.205175 0.475667 O\n0.705175 0.099175 0.729507 O\n0.894000 0.369667 0.599175 O\n0.294825 0.900825 0.270493 O\n0.900825 0.270493 0.294825 O\n0.024333 0.229507 0.130333 O\n0.205175 0.475667 0.606000 O\n0.599175 0.894000 0.369666 O\n0.130333 0.024333 0.229507 O\n0.475667 0.606000 0.205175 O\n0.369667 0.599175 0.894000 O\n0.894000 0.024333 0.294825 O\n0.606000 0.900825 0.130333 O\n0.106000 0.630333 0.400825 O\n0.900825 0.130333 0.606000 O\n0.294825 0.894000 0.024333 O\n0.475667 0.369667 0.270493 O\n",
"nsites": 80,
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"elements": [
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],
"chemical_system": "O-Sb-Si-Zn",
"density": 5.06385957503001,
"density_atomic": 0.08518277304014844,
"volume": 939.1570284087172,
"volume_molar": 7.069669776025767,
"formula_full": "Zn12 Si12 Sb8 O48",
"formula_reduced": "Zn3Si3(SbO6)2",
"formula_anonymous": "A2B3C3D12",
"energy_above_hull": 2.23272106,
"spacegroup": 230
},
{
"id": "jvasp-101276",
"created_at": "2022-09-04T14:38:13.897698Z",
"updated_at": "2022-09-04T14:38:13.897720Z",
"structure_string": "Zn12 Si4 Ni8\n1.0\n6.589235 -0.000000 3.804296\n2.196412 6.212391 3.804296\n-0.000000 -0.000000 7.608594\nZn Si Ni\n12 4 8\ndirect\n0.939647 0.310354 0.939646 Zn\n0.939647 0.939646 0.310354 Zn\n0.310354 0.310354 0.939646 Zn\n0.060354 0.689646 0.689646 Zn\n0.310354 0.939646 0.939646 Zn\n0.689647 0.060354 0.689646 Zn\n0.689647 0.689646 0.060354 Zn\n0.060354 0.060354 0.689646 Zn\n0.060354 0.689646 0.060354 Zn\n0.310354 0.939646 0.310354 Zn\n0.939647 0.310354 0.310354 Zn\n0.689647 0.060354 0.060354 Zn\n0.500000 0.000000 0.500000 Si\n0.500000 0.500000 0.500000 Si\n-0.000000 0.500000 0.500000 Si\n0.500000 0.500000 0.000000 Si\n0.288251 0.288251 0.635249 Ni\n0.635249 0.288251 0.288251 Ni\n0.288251 0.288251 0.288251 Ni\n0.364751 0.711749 0.711749 Ni\n0.288251 0.635249 0.288251 Ni\n0.711749 0.711749 0.364752 Ni\n0.711749 0.364751 0.711749 Ni\n0.711749 0.711749 0.711749 Ni\n",
"nsites": 24,
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"elements": [
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],
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"density": 7.287104356686461,
"density_atomic": 0.07705716959433129,
"volume": 311.4570665695144,
"volume_molar": 7.815159564909609,
"formula_full": "Zn12 Si4 Ni8",
"formula_reduced": "Zn3SiNi2",
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"spacegroup": 227
},
{
"id": "jvasp-85123",
"created_at": "2022-09-04T14:37:09.792623Z",
"updated_at": "2022-09-04T14:37:09.792638Z",
"structure_string": "Zn3 Sn1\n1.0\n-2.132135 2.132135 4.177206\n2.132135 -2.132135 4.177206\n2.132135 2.132135 -4.177206\nZn Sn\n3 1\ndirect\n0.749999 0.250000 0.499999 Zn\n0.250000 0.749999 0.499999 Zn\n0.500000 0.500000 0.000000 Zn\n0.000000 0.000000 0.000000 Sn\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Zn",
"Sn"
],
"chemical_system": "Sn-Zn",
"density": 6.884897840097579,
"density_atomic": 0.05266046723708666,
"volume": 75.95830819334167,
"volume_molar": 11.43579059579412,
"formula_full": "Zn3 Sn1",
"formula_reduced": "Zn3Sn",
"formula_anonymous": "AB3",
"energy_above_hull": 0.0,
"spacegroup": 139
}
]
}