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{
"id": "jvasp-107884",
"created_at": "2022-09-04T14:35:55.658915Z",
"updated_at": "2022-09-04T14:35:55.658942Z",
"structure_string": "Zn1 Ga1 Cu3 Se4\n1.0\n5.758491 0.000000 0.000000\n0.000000 5.758491 0.000000\n0.000000 0.000000 5.758491\nZn Ga Cu Se\n1 1 3 4\ndirect\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Ga\n-0.000000 0.500000 -0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 -0.000000 Cu\n0.252401 0.252401 0.252401 Se\n0.747599 0.747599 0.252401 Se\n0.252401 0.747599 0.747599 Se\n0.747599 0.252401 0.747599 Se\n",
"nsites": 9,
"nelements": 4,
"elements": [
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"Ga",
"Cu",
"Se"
],
"chemical_system": "Cu-Ga-Se-Zn",
"density": 5.579485385825565,
"density_atomic": 0.04713206112135793,
"volume": 190.95282034932362,
"volume_molar": 12.777164029584657,
"formula_full": "Zn1 Ga1 Cu3 Se4",
"formula_reduced": "ZnGaCu3Se4",
"formula_anonymous": "ABC3D4",
"energy_above_hull": 0.2762197268518517,
"spacegroup": 215
},
{
"id": "jvasp-105342",
"created_at": "2022-09-04T14:37:13.558421Z",
"updated_at": "2022-09-04T14:37:13.558450Z",
"structure_string": "Zn2 Ga1 Cu1 Se4\n1.0\n5.195031 -0.005353 -4.616770\n-1.051427 5.087522 -4.616770\n0.004364 0.005353 6.950029\nZn Ga Cu Se\n2 1 1 4\ndirect\n0.749999 0.250000 0.500000 Zn\n0.249999 0.750000 0.499999 Zn\n0.500000 0.500000 -0.000000 Ga\n0.000000 0.000000 0.000000 Cu\n0.125587 0.125588 0.496315 Se\n0.874412 0.370728 0.000000 Se\n0.629272 0.629273 0.503684 Se\n0.370727 0.874412 -0.000000 Se\n",
"nsites": 8,
"nelements": 4,
"elements": [
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"Ga",
"Cu",
"Se"
],
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"density_atomic": 0.043500488461547096,
"volume": 183.9059808965529,
"volume_molar": 13.843846294561407,
"formula_full": "Zn2 Ga1 Cu1 Se4",
"formula_reduced": "Zn2GaCuSe4",
"formula_anonymous": "ABC2D4",
"energy_above_hull": 0.1489171302083332,
"spacegroup": 121
},
{
"id": "jvasp-103030",
"created_at": "2022-09-04T14:36:32.511160Z",
"updated_at": "2022-09-04T14:36:32.511180Z",
"structure_string": "Zn2 Ga1 Cu1 Te4\n1.0\n5.594157 0.004401 -4.984575\n-1.121645 5.480559 -4.984575\n-0.003589 -0.004401 7.492701\nZn Ga Cu Te\n2 1 1 4\ndirect\n0.750000 0.250000 0.500001 Zn\n0.250001 0.750000 0.500001 Zn\n0.500001 0.500000 0.000001 Ga\n0.000000 0.000000 0.000000 Cu\n0.367781 0.367780 0.489896 Te\n0.122115 0.632220 0.000001 Te\n0.877887 0.877885 0.510107 Te\n0.632220 0.122114 0.000001 Te\n",
"nsites": 8,
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"elements": [
"Zn",
"Ga",
"Cu",
"Te"
],
"chemical_system": "Cu-Ga-Te-Zn",
"density": 5.603499117679657,
"density_atomic": 0.03485668365962427,
"volume": 229.51122023311365,
"volume_molar": 17.27686092803963,
"formula_full": "Zn2 Ga1 Cu1 Te4",
"formula_reduced": "Zn2GaCuTe4",
"formula_anonymous": "ABC2D4",
"energy_above_hull": 0.0,
"spacegroup": 121
},
{
"id": "jvasp-91444",
"created_at": "2022-09-04T14:35:58.581054Z",
"updated_at": "2022-09-04T14:35:58.581084Z",
"structure_string": "Zn4 Ga12 N12 O4\n1.0\n6.458251 -0.000233 -0.001605\n-3.229324 5.593434 0.005504\n-0.002600 0.008822 10.512830\nZn Ga N O\n4 12 12 4\ndirect\n0.837609 0.660923 0.746428 Zn\n0.659985 0.322276 0.996123 Zn\n0.666166 0.832387 0.495103 Zn\n0.322893 0.161752 0.243261 Zn\n0.175034 0.839953 0.001843 Ga\n0.841633 0.165722 0.252014 Ga\n0.330332 0.664168 0.250392 Ga\n0.678315 0.337914 0.502186 Ga\n0.840736 0.675149 0.252157 Ga\n0.162178 0.820922 0.501990 Ga\n0.664305 0.840190 0.000631 Ga\n0.165424 0.331356 0.000334 Ga\n0.332705 0.164690 0.750203 Ga\n0.325292 0.664857 0.750518 Ga\n0.835041 0.173807 0.752214 Ga\n0.161307 0.340154 0.500307 Ga\n0.163350 0.339120 0.185798 N\n0.666270 0.832962 0.187443 N\n0.333292 0.666243 0.936686 N\n0.323111 0.162765 0.936311 N\n0.166998 0.333193 0.686587 N\n0.163058 0.823692 0.185791 N\n0.327444 0.663360 0.436152 N\n0.836708 0.172737 0.436282 N\n0.838562 0.163045 0.936149 N\n0.175520 0.838553 0.685949 N\n0.660162 0.322881 0.686560 N\n0.836947 0.662635 0.436842 N\n0.677885 0.339322 0.195254 O\n0.333578 0.167329 0.445823 O\n0.660618 0.837888 0.697120 O\n0.837541 0.678051 0.945531 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Zn",
"Ga",
"N",
"O"
],
"chemical_system": "Ga-N-O-Zn",
"density": 5.817338950884094,
"density_atomic": 0.08426481623695029,
"volume": 379.75517456795853,
"volume_molar": 7.146684736208183,
"formula_full": "Zn4 Ga12 N12 O4",
"formula_reduced": "ZnGa3N3O",
"formula_anonymous": "ABC3D3",
"energy_above_hull": 2.080288828125,
"spacegroup": 1
},
{
"id": "jvasp-109125",
"created_at": "2022-09-04T14:38:10.204106Z",
"updated_at": "2022-09-04T14:38:10.204128Z",
"structure_string": "Zn1 Ga1 P1 S1\n1.0\n3.706157 0.002453 5.599429\n1.687050 3.299920 5.599429\n0.004006 0.002453 6.714849\nZn Ga P S\n1 1 1 1\ndirect\n0.001775 0.001775 0.001775 Zn\n0.498840 0.498838 0.498838 Ga\n0.125862 0.125861 0.125861 P\n0.623527 0.623525 0.623526 S\n",
"nsites": 4,
"nelements": 4,
"elements": [
"Zn",
"Ga",
"P",
"S"
],
"chemical_system": "Ga-P-S-Zn",
"density": 4.013382208120578,
"density_atomic": 0.0487844974615056,
"volume": 81.99326032119694,
"volume_molar": 12.34437387563927,
"formula_full": "Zn1 Ga1 P1 S1",
"formula_reduced": "ZnGaPS",
"formula_anonymous": "ABCD",
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"spacegroup": 160
},
{
"id": "jvasp-104665",
"created_at": "2022-09-04T14:36:59.298920Z",
"updated_at": "2022-09-04T14:36:59.298931Z",
"structure_string": "Zn1 Ga1 P1 Se1\n1.0\n3.790388 0.003256 5.791300\n1.729141 3.373000 5.791300\n0.005323 0.003256 6.921428\nZn Ga P Se\n1 1 1 1\ndirect\n0.005437 0.005437 0.005437 Zn\n0.495720 0.495723 0.495721 Ga\n0.125638 0.125639 0.125639 P\n0.623201 0.623204 0.623202 Se\n",
"nsites": 4,
"nelements": 4,
"elements": [
"Zn",
"Ga",
"P",
"Se"
],
"chemical_system": "Ga-P-Se-Zn",
"density": 4.608172909069305,
"density_atomic": 0.04529570461078804,
"volume": 88.30859425569734,
"volume_molar": 13.295169623138422,
"formula_full": "Zn1 Ga1 P1 Se1",
"formula_reduced": "ZnGaPSe",
"formula_anonymous": "ABCD",
"energy_above_hull": 0.4459203979166667,
"spacegroup": 160
},
{
"id": "jvasp-60156",
"created_at": "2022-09-04T14:38:18.065431Z",
"updated_at": "2022-09-04T14:38:18.065448Z",
"structure_string": "Zn12 Ge12 Sb8 O48\n1.0\n10.308412 0.000000 -3.644574\n-5.154206 8.927346 -3.644574\n-0.000000 -0.000000 10.933721\nZn Ge Sb O\n12 12 8 48\ndirect\n0.625000 0.250000 0.875000 Zn\n0.375000 0.125000 0.250000 Zn\n0.125000 0.375000 0.750000 Zn\n0.750000 0.125000 0.375000 Zn\n0.125000 0.250000 0.375000 Zn\n0.375000 0.750000 0.125000 Zn\n0.250000 0.375000 0.125000 Zn\n0.875000 0.625000 0.250000 Zn\n0.250000 0.875000 0.625000 Zn\n0.750000 0.625000 0.875000 Zn\n0.875000 0.750000 0.625000 Zn\n0.625000 0.875000 0.750000 Zn\n0.875000 0.250000 0.125000 Ge\n0.625000 0.375000 0.250000 Ge\n0.375000 0.625000 0.750000 Ge\n0.750000 0.375000 0.625000 Ge\n0.250000 0.125000 0.875000 Ge\n0.625000 0.750000 0.375000 Ge\n0.125000 0.875000 0.250000 Ge\n0.750000 0.875000 0.125001 Ge\n0.125000 0.750000 0.875000 Ge\n0.250000 0.625000 0.375000 Ge\n0.875000 0.125000 0.750000 Ge\n0.375000 0.250000 0.625000 Ge\n0.000000 0.000000 0.500000 Sb\n0.000000 0.000000 0.000000 Sb\n-0.000000 0.500000 0.000000 Sb\n0.500000 0.000000 0.000000 Sb\n-0.000000 0.500000 0.500000 Sb\n0.500000 0.000000 0.500000 Sb\n0.500000 0.500000 0.000000 Sb\n0.500000 0.500000 0.500000 Sb\n0.907390 0.133813 0.601543 O\n0.305847 0.898457 0.032271 O\n0.273578 0.467729 0.366187 O\n0.273578 0.305848 0.907391 O\n0.467729 0.366187 0.273578 O\n0.898457 0.366187 0.592610 O\n0.366187 0.273578 0.467729 O\n0.226422 0.133813 0.032271 O\n0.133813 0.601543 0.907391 O\n0.194152 0.226422 0.592609 O\n0.032271 0.305848 0.898457 O\n0.226422 0.592610 0.194153 O\n0.898457 0.032271 0.305848 O\n0.601543 0.907391 0.133813 O\n0.194152 0.467729 0.601543 O\n0.592609 0.898457 0.366188 O\n0.305847 0.907391 0.273578 O\n0.467729 0.601543 0.194153 O\n0.366187 0.592610 0.898457 O\n0.907390 0.273578 0.305848 O\n0.032271 0.226422 0.133813 O\n0.592609 0.194153 0.226422 O\n0.773578 0.866188 0.967730 O\n0.633813 0.726422 0.532271 O\n0.805847 0.773578 0.407391 O\n0.773578 0.407391 0.805848 O\n0.092609 0.866188 0.398457 O\n0.694152 0.101543 0.967729 O\n0.726422 0.532271 0.633813 O\n0.726422 0.694153 0.092610 O\n0.532271 0.633813 0.726422 O\n0.101543 0.633813 0.407391 O\n0.133813 0.032271 0.226422 O\n0.398457 0.805848 0.532271 O\n0.866187 0.967730 0.773578 O\n0.967729 0.773578 0.866188 O\n0.092609 0.726422 0.694153 O\n0.633813 0.407391 0.101543 O\n0.532271 0.398457 0.805848 O\n0.694152 0.092609 0.726422 O\n0.407391 0.101543 0.633813 O\n0.805847 0.532271 0.398457 O\n0.398457 0.092609 0.866187 O\n0.101543 0.967730 0.694153 O\n0.601543 0.194153 0.467729 O\n0.967729 0.694153 0.101544 O\n0.866187 0.398457 0.092610 O\n0.407390 0.805848 0.773578 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
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"Ge",
"Sb",
"O"
],
"chemical_system": "Ge-O-Sb-Zn",
"density": 5.608826901137828,
"density_atomic": 0.07950745724064916,
"volume": 1006.1949253119747,
"volume_molar": 7.574309340282999,
"formula_full": "Zn12 Ge12 Sb8 O48",
"formula_reduced": "Zn3Ge3(SbO6)2",
"formula_anonymous": "A2B3C3D12",
"energy_above_hull": 1.8148786625,
"spacegroup": 230
},
{
"id": "jvasp-30762",
"created_at": "2022-09-04T14:37:57.996450Z",
"updated_at": "2022-09-04T14:37:57.996484Z",
"structure_string": "Zn2 Ge4 W2 O12\n1.0\n4.887977 -0.438758 0.616691\n0.445564 7.627465 1.603978\n-0.918950 0.980887 7.690441\nZn Ge W O\n2 4 2 12\ndirect\n0.750000 0.365962 0.634038 Zn\n0.250000 0.634038 0.365962 Zn\n0.709091 0.419975 0.197204 Ge\n0.790909 0.802795 0.580025 Ge\n0.290909 0.580025 0.802796 Ge\n0.209091 0.197204 0.419975 Ge\n0.750000 0.893678 0.106322 W\n0.250000 0.106322 0.893678 W\n0.535810 0.965828 0.857201 O\n0.964190 0.142799 0.034172 O\n0.562499 0.671957 0.176962 O\n0.937501 0.823038 0.328043 O\n0.437501 0.328043 0.823038 O\n0.962164 0.563493 0.675713 O\n0.037836 0.436507 0.324287 O\n0.462164 0.675713 0.563493 O\n0.035810 0.857200 0.965829 O\n0.537836 0.324286 0.436507 O\n0.062499 0.176962 0.671957 O\n0.464189 0.034172 0.142799 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"Ge",
"W",
"O"
],
"chemical_system": "Ge-O-W-Zn",
"density": 5.700572466643576,
"density_atomic": 0.06998546827253312,
"volume": 285.7736112033605,
"volume_molar": 8.604844560800748,
"formula_full": "Zn2 Ge4 W2 O12",
"formula_reduced": "ZnGe2WO6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.51145033,
"spacegroup": 15
},
{
"id": "jvasp-103910",
"created_at": "2022-09-04T14:36:33.431049Z",
"updated_at": "2022-09-04T14:36:33.431076Z",
"structure_string": "Zn1 H6 C5 O4\n1.0\n4.607267 -0.225306 -1.100287\n-1.919357 4.137696 -0.078208\n-0.381842 0.172862 8.069545\nZn H C O\n1 6 5 4\ndirect\n0.108885 0.444704 0.244551 Zn\n0.607601 0.845693 0.601621 H\n0.609489 0.170758 0.719807 H\n0.068374 0.450568 0.638371 H\n0.261717 0.362930 0.930628 H\n0.062725 0.761585 0.761375 H\n0.629001 0.572669 0.868300 H\n0.252380 -0.000989 0.468627 C\n0.449216 0.937015 0.635952 C\n0.227469 0.677684 0.728337 C\n0.424447 0.597140 0.893935 C\n0.568719 0.865827 0.043459 C\n0.017486 0.758760 0.359025 O\n0.331705 0.301188 0.446831 O\n0.822517 0.133955 0.037476 O\n0.440976 0.834566 0.165332 O\n",
"nsites": 16,
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"elements": [
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"O"
],
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"density": 2.1784651104984367,
"density_atomic": 0.10736371698187862,
"volume": 149.02613703939255,
"volume_molar": 5.609102338564198,
"formula_full": "Zn1 H6 C5 O4",
"formula_reduced": "ZnH6C5O4",
"formula_anonymous": "AB4C5D6",
"energy_above_hull": 4.145250274999999,
"spacegroup": 1
},
{
"id": "jvasp-103905",
"created_at": "2022-09-04T14:36:31.279112Z",
"updated_at": "2022-09-04T14:36:31.279132Z",
"structure_string": "Zn1 H4 C4 O4\n1.0\n4.241832 -0.173245 -0.066512\n-0.174863 4.414892 0.889890\n-0.240506 0.303667 7.155292\nZn H C O\n1 4 4 4\ndirect\n0.403555 0.331442 0.734295 Zn\n0.853994 0.883611 0.225300 H\n0.227162 0.876331 0.347775 H\n-0.016398 0.406925 0.112670 H\n0.356552 0.423729 0.228043 H\n0.897032 0.519317 0.473976 C\n0.036389 0.732713 0.296661 C\n0.165256 0.565646 0.157925 C\n0.290632 0.783810 0.977891 C\n0.642535 0.598317 0.528909 O\n0.025850 0.276650 0.563145 O\n0.285442 0.708066 0.818861 O\n0.395319 0.056086 0.989322 O\n",
"nsites": 13,
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"elements": [
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],
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"density_atomic": 0.09803496239844173,
"volume": 132.605752906441,
"volume_molar": 6.1428500737566685,
"formula_full": "Zn1 H4 C4 O4",
"formula_reduced": "ZnH4(CO)4",
"formula_anonymous": "AB4C4D4",
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"spacegroup": 1
},
{
"id": "jvasp-32216",
"created_at": "2022-09-04T14:36:02.911053Z",
"updated_at": "2022-09-04T14:36:02.911077Z",
"structure_string": "Zn2 H8 C4 O12\n1.0\n5.209607 -0.000000 1.793026\n2.559194 5.625834 1.029031\n0.075055 0.023285 8.246655\nZn H C O\n2 8 4 12\ndirect\n0.435761 0.749999 0.750000 Zn\n0.564239 0.250000 0.250000 Zn\n0.180377 0.190408 0.641564 H\n0.647772 0.311516 0.650719 H\n0.110008 0.188483 0.849281 H\n0.352228 0.688483 0.349281 H\n0.819623 0.809591 0.358436 H\n0.487648 0.690408 0.141564 H\n0.889992 0.811516 0.150719 H\n0.512351 0.309591 0.858436 H\n0.116993 0.248128 0.149717 C\n0.985163 0.748127 0.649717 C\n0.883007 0.751870 0.850283 C\n0.014836 0.251871 0.350283 C\n0.818767 0.746092 0.575962 O\n0.049377 0.752578 0.925191 O\n0.359176 0.246093 0.075962 O\n0.227148 0.747419 0.574809 O\n0.640823 0.753905 0.924038 O\n0.772852 0.252579 0.425191 O\n0.374660 0.625121 0.240082 O\n0.739863 0.874878 0.259918 O\n0.260136 0.125121 0.740082 O\n0.950623 0.247420 0.074809 O\n0.181232 0.253906 0.424038 O\n0.625340 0.374878 0.759918 O\n",
"nsites": 26,
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"elements": [
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],
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"density": 2.611671627975519,
"density_atomic": 0.1079191693339313,
"volume": 240.92105378933115,
"volume_molar": 5.580232684488014,
"formula_full": "Zn2 H8 C4 O12",
"formula_reduced": "ZnH4(CO3)2",
"formula_anonymous": "AB2C4D6",
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"spacegroup": 15
},
{
"id": "jvasp-103902",
"created_at": "2022-09-04T14:37:03.409377Z",
"updated_at": "2022-09-04T14:37:03.409407Z",
"structure_string": "Zn1 H2 C3 O4\n1.0\n3.954138 0.000150 1.386610\n1.890044 4.363592 0.941447\n0.160119 -0.062938 5.874348\nZn H C O\n1 2 3 4\ndirect\n0.475798 0.072345 0.397024 Zn\n0.759124 0.368361 0.937330 H\n0.595432 0.776372 0.856650 H\n0.453138 0.511552 0.681314 C\n0.531604 0.572364 0.896987 C\n0.176656 0.633153 0.112673 C\n0.323162 0.729255 0.536309 O\n0.507167 0.235073 0.666190 O\n0.119425 0.415420 0.257648 O\n0.939062 0.909632 0.127825 O\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "C-H-O-Zn",
"density": 2.768017450434616,
"density_atomic": 0.09954574379759672,
"volume": 100.45632910566916,
"volume_molar": 6.049621541072246,
"formula_full": "Zn1 H2 C3 O4",
"formula_reduced": "ZnH2C3O4",
"formula_anonymous": "AB2C3D4",
"energy_above_hull": 3.6563694399999993,
"spacegroup": 5
}
]
}