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{
"id": "jvasp-13290",
"created_at": "2022-09-04T14:36:36.408820Z",
"updated_at": "2022-09-04T14:36:36.408840Z",
"structure_string": "Al5 Cu1 S8\n1.0\n7.079127 0.000000 0.000000\n3.539564 6.130704 0.000000\n3.539564 2.043568 5.780083\nAl Cu S\n5 1 8\ndirect\n0.019659 0.493447 0.493447 Al\n0.493447 0.493447 0.019660 Al\n0.493447 0.019660 0.493447 Al\n0.493447 0.493447 0.493447 Al\n0.875000 0.875000 0.875000 Al\n0.125000 0.125000 0.125000 Cu\n0.256929 0.256929 0.256929 S\n0.256929 0.729213 0.256929 S\n0.256928 0.256929 0.729212 S\n0.729213 0.256929 0.256929 S\n0.274885 0.741705 0.741704 S\n0.741705 0.741705 0.274885 S\n0.741705 0.274886 0.741704 S\n0.741705 0.741705 0.741704 S\n",
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{
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"updated_at": "2022-09-04T14:37:14.778005Z",
"structure_string": "Al5 Cu1 S8\n1.0\n7.079127 0.000000 0.000000\n3.539564 6.130704 0.000000\n3.539564 2.043568 5.780083\nAl Cu S\n5 1 8\ndirect\n0.019659 0.493447 0.493447 Al\n0.493447 0.493447 0.019660 Al\n0.493447 0.019660 0.493447 Al\n0.493447 0.493447 0.493447 Al\n0.875000 0.875000 0.875000 Al\n0.125000 0.125000 0.125000 Cu\n0.256929 0.256929 0.256929 S\n0.256929 0.729213 0.256929 S\n0.256928 0.256929 0.729212 S\n0.729213 0.256929 0.256929 S\n0.274885 0.741705 0.741704 S\n0.741705 0.741705 0.274885 S\n0.741705 0.274886 0.741704 S\n0.741705 0.741705 0.741704 S\n",
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"spacegroup": 216
},
{
"id": "jvasp-116723",
"created_at": "2022-09-04T14:38:43.213231Z",
"updated_at": "2022-09-04T14:38:43.213252Z",
"structure_string": "Al5 Ag15\n1.0\n6.995451 0.001317 -0.028934\n-0.029058 6.995391 -0.028934\n0.001311 0.001317 6.995510\nAl Ag\n5 15\ndirect\n0.690817 0.690818 0.690818 Al\n0.193148 0.317178 0.803302 Al\n0.317177 0.803302 0.193149 Al\n0.803302 0.193149 0.317178 Al\n0.058250 0.058250 0.058250 Al\n0.565992 0.934791 0.439441 Ag\n0.360312 0.961286 0.801334 Ag\n0.297944 0.630607 0.544219 Ag\n0.039651 0.701204 0.880874 Ag\n0.880874 0.039652 0.701204 Ag\n0.801333 0.360315 0.961286 Ag\n0.701204 0.880874 0.039652 Ag\n0.630606 0.544219 0.297945 Ag\n0.934790 0.439441 0.565993 Ag\n0.961285 0.801334 0.360315 Ag\n0.129015 0.450733 0.199904 Ag\n0.199904 0.129015 0.450733 Ag\n0.450732 0.199904 0.129015 Ag\n0.544218 0.297945 0.630607 Ag\n0.439440 0.565993 0.934791 Ag\n",
"nsites": 20,
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"elements": [
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"chemical_system": "Ag-Al",
"density": 8.502873783893802,
"density_atomic": 0.05842273515239067,
"volume": 342.33248319907864,
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"formula_full": "Al5 Ag15",
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"spacegroup": 146
},
{
"id": "jvasp-9688",
"created_at": "2022-09-04T14:38:12.689258Z",
"updated_at": "2022-09-04T14:38:12.689279Z",
"structure_string": "Al4 Zn2 S8\n1.0\n6.169262 -0.000000 3.561825\n2.056421 5.816436 3.561825\n-0.000000 -0.000000 7.123650\nAl Zn S\n4 2 8\ndirect\n0.500000 0.000000 0.500000 Al\n-0.000000 0.500000 0.500000 Al\n0.500000 0.500000 0.500001 Al\n0.500000 0.500000 0.000001 Al\n0.125000 0.125000 0.125000 Zn\n0.874999 0.875001 0.875001 Zn\n0.259548 0.259548 0.721355 S\n0.740452 0.740453 0.740453 S\n0.259548 0.259548 0.259548 S\n0.740452 0.740453 0.278646 S\n0.278645 0.740453 0.740453 S\n0.740452 0.278645 0.740453 S\n0.721355 0.259548 0.259549 S\n0.259548 0.721356 0.259549 S\n",
"nsites": 14,
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"elements": [
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],
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"volume": 255.6187706216562,
"volume_molar": 10.995515839869759,
"formula_full": "Al4 Zn2 S8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 227
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{
"id": "jvasp-9145",
"created_at": "2022-09-04T14:38:18.754143Z",
"updated_at": "2022-09-04T14:38:18.754174Z",
"structure_string": "Al4 Zn2 O8\n1.0\n4.995830 0.000000 2.884344\n1.665276 4.710114 2.884344\n-0.000000 0.000000 5.768687\nAl Zn O\n4 2 8\ndirect\n0.500000 -0.000000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.500000 -0.000001 Al\n0.500000 0.500000 0.500000 Al\n0.875001 0.874999 0.874999 Zn\n0.125000 0.125000 0.125000 Zn\n0.735634 0.735632 0.735632 O\n0.264367 0.264367 0.706898 O\n0.264368 0.706897 0.264366 O\n0.706898 0.264367 0.264367 O\n0.735633 0.293102 0.735633 O\n0.293103 0.735632 0.735633 O\n0.264367 0.264367 0.264367 O\n0.735634 0.735632 0.293101 O\n",
"nsites": 14,
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"elements": [
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],
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"density_atomic": 0.10313640518556409,
"volume": 135.74256320851066,
"volume_molar": 5.8390058768917745,
"formula_full": "Al4 Zn2 O8",
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"spacegroup": 227
},
{
"id": "jvasp-35643",
"created_at": "2022-09-04T14:37:42.023340Z",
"updated_at": "2022-09-04T14:37:42.023367Z",
"structure_string": "Al4 V8 O16\n1.0\n2.864280 1.653693 9.712699\n-2.864280 -4.961080 0.000000\n2.864280 -4.961080 -0.000000\nAl V O\n4 8 16\ndirect\n0.544731 0.363154 0.818423 Al\n0.455269 0.636846 0.181577 Al\n0.922309 0.614873 0.692563 Al\n0.077691 0.385127 0.307437 Al\n0.748747 0.454051 0.272975 V\n0.251253 0.545950 0.727025 V\n0.251253 0.978278 0.727025 V\n0.748747 0.021722 0.272975 V\n0.251253 0.978278 0.294697 V\n0.500000 0.000000 0.500000 V\n0.000000 0.000000 0.000000 V\n0.748747 0.021722 0.705303 V\n0.617274 0.739502 0.630249 O\n0.135821 0.254186 0.118364 O\n0.864179 0.745815 0.881636 O\n0.135821 0.254186 0.627451 O\n0.864179 0.745815 0.372549 O\n0.382726 0.260498 0.369752 O\n0.382726 0.752478 0.369752 O\n0.638042 0.758696 0.120653 O\n0.382726 0.752478 0.877772 O\n0.617274 0.247523 0.122228 O\n0.894119 0.262747 0.368627 O\n0.105881 0.737254 0.631373 O\n0.864179 0.236728 0.881636 O\n0.361958 0.241305 0.879347 O\n0.617274 0.247523 0.630249 O\n0.135821 0.763272 0.118365 O\n",
"nsites": 28,
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"elements": [
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"V",
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],
"chemical_system": "Al-O-V",
"density": 4.640816969832949,
"density_atomic": 0.10143700195582173,
"volume": 276.0333947191645,
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"formula_full": "Al4 V8 O16",
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"spacegroup": 166
},
{
"id": "jvasp-43380",
"created_at": "2022-09-04T14:37:35.690797Z",
"updated_at": "2022-09-04T14:37:35.690818Z",
"structure_string": "Al4 V4 O12\n1.0\n5.004148 -0.000000 0.000000\n-0.000000 5.187186 0.000000\n0.000000 0.000000 6.966080\nAl V O\n4 4 12\ndirect\n0.000000 0.500000 0.000000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.000000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.992419 0.941353 0.750000 V\n0.507581 0.441353 0.750000 V\n0.492419 0.558648 0.250000 V\n0.007581 0.058648 0.250000 V\n0.832313 0.825943 0.056824 O\n0.667688 0.325943 0.056824 O\n0.667688 0.325943 0.443176 O\n0.618021 0.065674 0.750000 O\n0.381979 0.934326 0.250000 O\n0.167688 0.174058 0.556824 O\n0.332313 0.674058 0.943176 O\n0.167688 0.174058 0.943176 O\n0.832313 0.825943 0.443176 O\n0.118021 0.434326 0.250000 O\n0.332313 0.674058 0.556824 O\n0.881979 0.565675 0.750000 O\n",
"nsites": 20,
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"elements": [
"Al",
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],
"chemical_system": "Al-O-V",
"density": 4.625488987355873,
"density_atomic": 0.11060622530802021,
"volume": 180.82164854919583,
"volume_molar": 5.444667100092535,
"formula_full": "Al4 V4 O12",
"formula_reduced": "AlVO3",
"formula_anonymous": "ABC3",
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"spacegroup": 62
},
{
"id": "jvasp-32751",
"created_at": "2022-09-04T14:37:16.790967Z",
"updated_at": "2022-09-04T14:37:16.790985Z",
"structure_string": "Al4 V2 Cl16\n1.0\n6.856994 0.000000 3.009971\n3.121018 8.420237 2.205451\n-0.079674 -0.081759 9.496923\nAl V Cl\n4 2 16\ndirect\n0.164960 0.644780 0.535508 Al\n0.345248 0.855221 0.964491 Al\n0.835040 0.355221 0.464492 Al\n0.654753 0.144779 0.035508 Al\n-0.009684 0.750000 0.250000 V\n0.009685 0.250000 0.750000 V\n0.163553 0.455171 0.721353 Cl\n0.852599 0.789890 0.529138 Cl\n0.702232 0.452831 0.688890 Cl\n0.659922 0.955171 0.221353 Cl\n0.147401 0.210110 0.470862 Cl\n0.340078 0.044829 0.778646 Cl\n0.843954 0.047169 0.811109 Cl\n0.828373 0.289890 0.029138 Cl\n0.297769 0.547170 0.311109 Cl\n0.655842 0.721853 0.948641 Cl\n0.156046 0.952831 0.188890 Cl\n0.171627 0.710110 0.970861 Cl\n0.673663 0.221853 0.448642 Cl\n0.326337 0.778147 0.551357 Cl\n0.344158 0.278147 0.051358 Cl\n0.836448 0.544830 0.278646 Cl\n",
"nsites": 22,
"nelements": 3,
"elements": [
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"V",
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],
"chemical_system": "Al-Cl-V",
"density": 2.342584116117892,
"density_atomic": 0.03994071307582847,
"volume": 550.816405261279,
"volume_molar": 15.07769966091194,
"formula_full": "Al4 V2 Cl16",
"formula_reduced": "Al2VCl8",
"formula_anonymous": "AB2C8",
"energy_above_hull": 0.803442030909091,
"spacegroup": 15
},
{
"id": "jvasp-46018",
"created_at": "2022-09-04T14:38:05.660784Z",
"updated_at": "2022-09-04T14:38:05.660809Z",
"structure_string": "Al4 Tl4 O12\n1.0\n5.243809 -0.000000 0.000000\n-0.000000 5.353023 0.000000\n0.000000 0.000000 7.590355\nAl Tl O\n4 4 12\ndirect\n0.000000 0.500000 0.000000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.000000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.012297 0.961902 0.750000 Tl\n0.487703 0.461902 0.750000 Tl\n0.512297 0.538097 0.250000 Tl\n0.987703 0.038097 0.250000 Tl\n0.793439 0.790434 0.050688 O\n0.706561 0.290434 0.449313 O\n0.706561 0.290434 0.050688 O\n0.595616 0.033663 0.750000 O\n0.404384 0.966337 0.250000 O\n0.206561 0.209565 0.550688 O\n0.293439 0.709565 0.949313 O\n0.206561 0.209565 0.949313 O\n0.793439 0.790434 0.449313 O\n0.095616 0.466337 0.250000 O\n0.293439 0.709565 0.550688 O\n0.904384 0.533662 0.750000 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
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"Tl",
"O"
],
"chemical_system": "Al-O-Tl",
"density": 8.70903372543686,
"density_atomic": 0.09386894425820536,
"volume": 213.06301203288265,
"volume_molar": 6.415477246057966,
"formula_full": "Al4 Tl4 O12",
"formula_reduced": "AlTlO3",
"formula_anonymous": "ABC3",
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"spacegroup": 62
},
{
"id": "jvasp-54370",
"created_at": "2022-09-04T14:37:36.238119Z",
"updated_at": "2022-09-04T14:37:36.238147Z",
"structure_string": "Al4 Tl4 I16\n1.0\n0.000000 8.051339 0.084771\n7.813240 0.000000 0.000000\n0.000000 -1.677126 -15.940949\nAl Tl I\n4 4 16\ndirect\n0.243368 0.141712 0.638682 Al\n0.756631 0.641712 0.861318 Al\n0.243368 0.358288 0.138682 Al\n0.756631 0.858288 0.361318 Al\n0.743466 0.506292 0.141539 Tl\n0.743466 0.993708 0.641539 Tl\n0.256533 0.493708 0.858462 Tl\n0.256534 0.006292 0.358461 Tl\n0.137907 0.655220 0.088966 I\n0.862093 0.155220 0.411034 I\n0.421434 0.233493 0.030170 I\n0.574101 0.893631 0.219881 I\n0.992163 0.855682 0.841350 I\n0.578565 0.733493 0.469830 I\n0.007837 0.144317 0.158650 I\n0.992163 0.644317 0.341350 I\n0.137907 0.844780 0.588966 I\n0.007837 0.355682 0.658650 I\n0.862092 0.344780 0.911034 I\n0.425899 0.106369 0.780119 I\n0.574100 0.606369 0.719881 I\n0.421434 0.266507 0.530170 I\n0.578565 0.766507 0.969830 I\n0.425899 0.393631 0.280119 I\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Al",
"Tl",
"I"
],
"chemical_system": "Al-I-Tl",
"density": 4.9001713328512695,
"density_atomic": 0.023959576413898308,
"volume": 1001.6871577945863,
"volume_molar": 25.134587757180537,
"formula_full": "Al4 Tl4 I16",
"formula_reduced": "AlTlI4",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.0,
"spacegroup": 14
},
{
"id": "jvasp-63715",
"created_at": "2022-09-04T14:35:47.963522Z",
"updated_at": "2022-09-04T14:35:47.963550Z",
"structure_string": "Al4 Tl4 Cl16\n1.0\n7.005047 -0.000000 0.000000\n-0.000000 9.269492 0.000000\n0.000000 0.000000 10.643140\nAl Tl Cl\n4 4 16\ndirect\n0.750000 0.688160 0.434425 Al\n0.250000 0.188160 0.065575 Al\n0.250000 0.311840 0.565575 Al\n0.750000 0.811840 0.934424 Al\n0.250000 0.704845 0.189761 Tl\n0.750000 0.204845 0.310239 Tl\n0.750000 0.295155 0.810239 Tl\n0.250000 0.795155 0.689761 Tl\n0.250000 0.059228 0.897470 Cl\n0.750000 0.559227 0.602530 Cl\n0.750000 0.940258 0.765555 Cl\n0.250000 0.440258 0.734445 Cl\n0.250000 0.059742 0.234445 Cl\n0.750000 0.559742 0.265555 Cl\n0.498320 0.326370 0.069038 Cl\n0.501680 0.673630 0.930962 Cl\n0.998321 0.673630 0.930962 Cl\n0.001680 0.173630 0.569038 Cl\n0.250000 0.440772 0.397470 Cl\n0.498320 0.173630 0.569038 Cl\n0.001680 0.326370 0.069038 Cl\n0.998321 0.826370 0.430962 Cl\n0.501680 0.826370 0.430962 Cl\n0.750000 0.940772 0.102530 Cl\n",
"nsites": 24,
"nelements": 3,
"elements": [
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"Cl"
],
"chemical_system": "Al-Cl-Tl",
"density": 3.586633558219682,
"density_atomic": 0.03472757671237125,
"volume": 691.0934269551354,
"volume_molar": 17.34109123097752,
"formula_full": "Al4 Tl4 Cl16",
"formula_reduced": "AlTlCl4",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.0188036116666665,
"spacegroup": 62
},
{
"id": "jvasp-99160",
"created_at": "2022-09-04T14:36:32.211697Z",
"updated_at": "2022-09-04T14:36:32.211727Z",
"structure_string": "Al4 Tl4 Br16\n1.0\n7.407741 0.000000 0.000000\n0.000000 8.221310 -2.502630\n0.000000 0.146377 13.267560\nAl Tl Br\n4 4 16\ndirect\n0.783332 0.289113 0.546677 Al\n0.216668 0.710888 0.453323 Al\n0.783332 0.710888 0.953323 Al\n0.216668 0.289112 0.046677 Al\n0.107111 0.000000 0.250000 Tl\n0.358739 0.500000 0.750000 Tl\n0.641261 0.500000 0.250000 Tl\n0.892889 0.000000 0.750000 Tl\n0.256319 0.202298 0.864971 Br\n0.733071 0.434295 0.893122 Br\n0.743681 0.202298 0.364971 Br\n0.425964 0.847023 0.377609 Br\n0.743681 0.797703 0.135030 Br\n0.071082 0.782299 0.911665 Br\n0.256319 0.797703 0.635030 Br\n0.071082 0.217702 0.588335 Br\n0.425964 0.152977 0.122391 Br\n0.266929 0.565705 0.106878 Br\n0.928918 0.782299 0.411665 Br\n0.928918 0.217702 0.088335 Br\n0.266929 0.434295 0.393122 Br\n0.574036 0.847023 0.877609 Br\n0.574036 0.152977 0.622391 Br\n0.733071 0.565706 0.606878 Br\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Al",
"Tl",
"Br"
],
"chemical_system": "Al-Br-Tl",
"density": 4.514104438264317,
"density_atomic": 0.029603104613623334,
"volume": 810.7257773549607,
"volume_molar": 20.342936454133305,
"formula_full": "Al4 Tl4 Br16",
"formula_reduced": "AlTlBr4",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.0,
"spacegroup": 13
}
]
}