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{
"id": "jvasp-104931",
"created_at": "2022-09-04T14:36:54.548622Z",
"updated_at": "2022-09-04T14:36:54.548642Z",
"structure_string": "Sm1 Zn1 Ag1 P2\n1.0\n4.152227 0.000000 0.000000\n-2.076113 3.595934 0.000000\n0.000000 0.000000 6.752482\nSm Zn Ag P\n1 1 1 2\ndirect\n0.333334 0.666666 0.013775 Sm\n0.000000 0.000000 0.626671 Zn\n0.666667 0.333333 0.364028 Ag\n0.666667 0.333333 0.753028 P\n0.000000 0.000000 0.242496 P\n",
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"volume_molar": 12.143311436889219,
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{
"id": "jvasp-105407",
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"updated_at": "2022-09-04T14:37:14.107385Z",
"structure_string": "Sm1 Zn1 Cu1 As2\n1.0\n4.164456 0.000000 0.000000\n-2.082228 3.606525 0.000000\n0.000000 0.000000 6.807666\nSm Zn Cu As\n1 1 1 2\ndirect\n0.333333 0.666666 0.983828 Sm\n0.000000 0.000000 0.371912 Zn\n0.666667 0.333333 0.649420 Cu\n0.666667 0.333333 0.254205 As\n0.000000 0.000000 0.740637 As\n",
"nsites": 5,
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"volume": 102.24579709242163,
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"formula_full": "Sm1 Zn1 Cu1 As2",
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{
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"structure_string": "Sm1 Zn1 Cu1 P2\n1.0\n4.021628 -0.000000 0.000000\n-2.010814 3.482832 0.000000\n-0.000000 -0.000000 6.635685\nSm Zn Cu P\n1 1 1 2\ndirect\n0.666667 0.333333 0.014975 Sm\n0.333334 0.666666 0.627144 Zn\n0.000000 0.000000 0.354818 Cu\n0.000000 0.000000 0.741773 P\n0.333334 0.666666 0.261288 P\n",
"nsites": 5,
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"elements": [
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],
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"density_atomic": 0.053795979659362315,
"volume": 92.94374842990393,
"volume_molar": 11.19440671613821,
"formula_full": "Sm1 Zn1 Cu1 P2",
"formula_reduced": "SmZnCuP2",
"formula_anonymous": "ABCD2",
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"spacegroup": 156
},
{
"id": "jvasp-26381",
"created_at": "2022-09-04T14:37:51.307419Z",
"updated_at": "2022-09-04T14:37:51.307451Z",
"structure_string": "Sm2 Zn2 P2 O2\n1.0\n3.894797 0.004055 9.811714\n1.879494 3.411298 9.811714\n0.006856 0.004055 10.556473\nSm Zn P O\n2 2 2 2\ndirect\n0.380632 0.380634 0.380631 Sm\n0.619367 0.619370 0.619366 Sm\n0.196542 0.196543 0.196542 Zn\n0.803457 0.803460 0.803455 Zn\n0.112938 0.112939 0.112938 P\n0.887061 0.887065 0.887059 P\n0.694756 0.694759 0.694754 O\n0.305244 0.305245 0.305243 O\n",
"nsites": 8,
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"elements": [
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"O"
],
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"density_atomic": 0.0571972893019885,
"volume": 139.86676812185704,
"volume_molar": 10.528717065951298,
"formula_full": "Sm2 Zn2 P2 O2",
"formula_reduced": "SmZnPO",
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"energy_above_hull": 0.83873206875,
"spacegroup": 166
},
{
"id": "jvasp-113006",
"created_at": "2022-09-04T14:38:44.750798Z",
"updated_at": "2022-09-04T14:38:44.750831Z",
"structure_string": "Sm4 Zn2 Pt2 O12\n1.0\n5.842721 0.000000 0.000000\n-0.000000 4.457508 3.090971\n0.000000 0.008080 9.443554\nSm Zn Pt O\n4 2 2 12\ndirect\n0.424622 0.228667 0.749385 Sm\n0.575378 0.771333 0.250615 Sm\n0.924622 0.771333 0.750614 Sm\n0.075378 0.228667 0.249385 Sm\n0.000000 0.500000 0.500000 Zn\n0.500000 0.500000 -0.000000 Zn\n0.000000 0.000000 0.000000 Pt\n0.500000 -0.000000 0.500000 Pt\n0.808575 0.254399 0.054817 O\n0.191424 0.745601 0.945183 O\n0.800510 0.875755 0.442688 O\n0.199490 0.124245 0.557311 O\n0.300510 0.124245 0.057311 O\n0.960049 0.636629 0.248577 O\n0.460049 0.363371 0.251422 O\n0.539951 0.636629 0.748577 O\n0.691424 0.254399 0.554816 O\n0.039951 0.363371 0.751422 O\n0.699490 0.875755 0.942688 O\n0.308575 0.745601 0.445183 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 8.879691092122709,
"density_atomic": 0.08136637984873743,
"volume": 245.80176772249925,
"volume_molar": 7.401264221408575,
"formula_full": "Sm4 Zn2 Pt2 O12",
"formula_reduced": "Sm2ZnPtO6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 14
},
{
"id": "jvasp-32973",
"created_at": "2022-09-04T14:37:56.162455Z",
"updated_at": "2022-09-04T14:37:56.162472Z",
"structure_string": "Sn2 C4 S4 N4\n1.0\n4.759771 0.008281 -0.572490\n-0.438603 5.615151 -1.034724\n0.044410 0.034787 10.319198\nSn C S N\n2 4 4 4\ndirect\n0.817629 0.803915 0.255996 Sn\n0.182371 0.196086 0.744005 Sn\n0.795217 0.251334 0.002674 C\n0.204783 0.748666 0.997326 C\n0.809282 0.601760 0.626737 C\n0.190718 0.398240 0.373264 C\n0.615999 0.282494 0.127334 S\n0.736256 0.859393 0.593283 S\n0.263745 0.140607 0.406718 S\n0.384002 0.717506 0.872667 S\n0.147691 0.588779 0.349299 N\n0.916800 0.225155 0.908288 N\n0.083200 0.774845 0.091712 N\n0.852310 0.411221 0.650702 N\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"S",
"N"
],
"chemical_system": "C-N-S-Sn",
"density": 2.8245917091373807,
"density_atomic": 0.05069535858032801,
"volume": 276.1594037808543,
"volume_molar": 11.879077155471292,
"formula_full": "Sn2 C4 S4 N4",
"formula_reduced": "SnC2(SN)2",
"formula_anonymous": "AB2C2D2",
"energy_above_hull": 4.344965457142857,
"spacegroup": 2
},
{
"id": "jvasp-101971",
"created_at": "2022-09-04T14:36:59.017320Z",
"updated_at": "2022-09-04T14:36:59.017335Z",
"structure_string": "Sn2 H8 C4 Cl4\n1.0\n5.878644 0.000490 3.238969\n2.678568 6.062462 2.092291\n0.003532 -0.160203 6.948355\nSn H C Cl\n2 8 4 4\ndirect\n0.226090 0.749900 0.249938 Sn\n0.773892 0.249879 0.749924 Sn\n0.718534 0.649656 0.552031 H\n0.920215 0.850157 0.948014 H\n0.079781 0.149611 0.051828 H\n0.281461 0.350113 0.447813 H\n0.079251 0.552254 0.649787 H\n0.718467 0.052452 0.149832 H\n0.281527 0.947307 0.850021 H\n0.920745 0.447507 0.350067 H\n0.887934 0.496788 0.502939 C\n0.112058 0.502981 0.496910 C\n0.887800 0.003032 -0.003038 C\n0.112196 -0.003264 0.002886 C\n0.697385 0.057109 0.557209 Cl\n0.311882 0.442658 0.942636 Cl\n0.688104 0.557109 0.057214 Cl\n0.302616 0.942660 0.442640 Cl\n",
"nsites": 18,
"nelements": 4,
"elements": [
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],
"chemical_system": "C-Cl-H-Sn",
"density": 2.9133194170733847,
"density_atomic": 0.07254117971084209,
"volume": 248.13492242268703,
"volume_molar": 8.301685723895009,
"formula_full": "Sn2 H8 C4 Cl4",
"formula_reduced": "SnH4(CCl)2",
"formula_anonymous": "AB2C2D4",
"energy_above_hull": 2.9827766483333336,
"spacegroup": 74
},
{
"id": "jvasp-112187",
"created_at": "2022-09-04T14:38:46.296194Z",
"updated_at": "2022-09-04T14:38:46.296209Z",
"structure_string": "Sn2 H8 C4 Cl4\n1.0\n4.601788 -0.150949 -0.499597\n-2.044066 5.786708 -0.740957\n0.241452 -0.161513 9.417979\nSn H C Cl\n2 8 4 4\ndirect\n0.645061 0.775087 0.731977 Sn\n0.367439 0.264272 0.222201 Sn\n0.182199 0.330599 0.481020 H\n0.240376 0.900818 0.010743 H\n0.772173 0.138580 0.943414 H\n0.830293 0.708751 0.473156 H\n0.764321 0.449106 0.551677 H\n0.322580 0.167030 0.937012 H\n0.689961 0.872384 0.017163 H\n0.248174 0.590246 0.402499 H\n0.348353 0.464791 0.433822 C\n0.664140 0.574558 0.520354 C\n0.174289 0.052204 0.001247 C\n0.838251 -0.012809 0.952917 C\n0.844929 0.532264 0.150715 Cl\n0.637633 0.013725 0.303956 Cl\n0.374871 0.025634 0.650220 Cl\n0.167583 0.507119 0.803484 Cl\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Sn",
"H",
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"Cl"
],
"chemical_system": "C-Cl-H-Sn",
"density": 2.9161183513067073,
"density_atomic": 0.07261087271807926,
"volume": 247.89675879378612,
"volume_molar": 8.293717641133043,
"formula_full": "Sn2 H8 C4 Cl4",
"formula_reduced": "SnH4(CCl)2",
"formula_anonymous": "AB2C2D4",
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"spacegroup": 2
},
{
"id": "jvasp-112201",
"created_at": "2022-09-04T14:38:44.282705Z",
"updated_at": "2022-09-04T14:38:44.282734Z",
"structure_string": "Sn2 H8 C4 Cl4\n1.0\n4.338854 -0.002942 -0.632987\n-2.355741 6.310846 -1.074606\n0.132284 -0.187311 9.681492\nSn H C Cl\n2 8 4 4\ndirect\n0.770770 0.782992 0.724510 Sn\n0.134542 0.242958 0.242924 Sn\n0.564461 0.318500 0.487649 H\n0.260092 0.968791 0.047585 H\n0.645174 0.057106 0.919875 H\n0.340813 0.707454 0.479800 H\n0.723417 0.692655 0.443962 H\n0.266433 0.199151 0.979536 H\n0.638861 0.826733 -0.012100 H\n0.181847 0.333300 0.523470 H\n0.382827 0.394581 0.468665 C\n0.522450 0.631371 0.498774 C\n0.123730 0.072054 0.025070 C\n0.781549 0.953845 0.942375 C\n0.864348 0.494756 0.186818 Cl\n0.644788 0.986684 0.293238 Cl\n0.260524 0.039276 0.674212 Cl\n0.040934 0.531180 0.780608 Cl\n",
"nsites": 18,
"nelements": 4,
"elements": [
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],
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"density_atomic": 0.06807708423680353,
"volume": 264.40615372696766,
"volume_molar": 8.846061530855543,
"formula_full": "Sn2 H8 C4 Cl4",
"formula_reduced": "SnH4(CCl)2",
"formula_anonymous": "AB2C2D4",
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"spacegroup": 2
},
{
"id": "jvasp-103995",
"created_at": "2022-09-04T14:36:45.050952Z",
"updated_at": "2022-09-04T14:36:45.050987Z",
"structure_string": "Sn2 H16 C8 Cl4\n1.0\n3.991139 -0.001482 0.003465\n0.001675 5.993984 0.782007\n-0.011835 -0.105332 13.383367\nSn H C Cl\n2 16 8 4\ndirect\n0.092592 0.160459 0.038815 Sn\n0.137482 0.660467 0.538814 Sn\n0.988766 0.542248 0.115856 H\n0.412896 0.456773 0.134463 H\n0.810123 0.270584 0.264114 H\n0.241009 0.042254 0.615879 H\n0.816914 0.956693 0.634457 H\n0.419671 0.770523 0.764130 H\n0.007547 0.668596 0.780166 H\n0.222232 0.168635 0.280166 H\n0.240937 0.278675 0.461742 H\n0.419681 0.550400 0.313497 H\n0.007569 0.652350 0.297447 H\n0.412846 0.864124 0.943166 H\n0.988698 0.778697 0.961759 H\n0.222256 0.152297 0.797460 H\n0.810133 0.050378 0.813499 H\n0.816867 0.364297 0.443154 H\n0.151731 0.403309 0.145505 C\n0.074734 0.318990 0.254872 C\n0.078097 0.903279 0.645512 C\n0.074737 0.001953 0.822750 C\n0.155070 0.501996 0.322741 C\n0.078066 0.417673 0.432106 C\n0.151698 0.917615 0.932117 C\n0.155066 0.818945 0.754879 C\n0.600678 0.429773 0.643168 Cl\n0.629166 0.391116 0.934454 Cl\n0.629188 0.929804 0.143171 Cl\n0.600649 0.891168 0.434452 Cl\n",
"nsites": 30,
"nelements": 4,
"elements": [
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],
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"density": 2.5462425733982155,
"density_atomic": 0.09360462975895555,
"volume": 320.4969676954443,
"volume_molar": 6.433592842050461,
"formula_full": "Sn2 H16 C8 Cl4",
"formula_reduced": "SnH8(C2Cl)2",
"formula_anonymous": "AB2C4D8",
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"spacegroup": 13
},
{
"id": "jvasp-103990",
"created_at": "2022-09-04T14:36:50.000781Z",
"updated_at": "2022-09-04T14:36:50.000803Z",
"structure_string": "Sn2 H8 C4 Cl4\n1.0\n3.960950 -0.000582 -0.002379\n-1.979375 5.898601 -1.563372\n0.004987 -0.052042 10.401862\nSn H C Cl\n2 8 4 4\ndirect\n0.974004 0.964871 0.728478 Sn\n0.966969 0.964889 0.228481 Sn\n0.152677 0.786663 0.411856 H\n0.330287 0.143687 0.045198 H\n0.610942 0.786123 0.911820 H\n0.788501 0.143063 0.545055 H\n0.257015 0.193855 0.550343 H\n0.911886 0.193613 0.050294 H\n0.029401 0.736282 0.906689 H\n0.684142 0.735787 0.406603 H\n0.944386 0.867089 0.418850 C\n-0.003269 0.062592 0.538086 C\n0.041726 0.062728 0.038119 C\n0.899482 0.867124 0.918868 C\n0.327734 0.662814 0.138060 Cl\n0.629692 0.266964 0.318917 Cl\n0.311402 0.662779 0.638081 Cl\n0.613376 0.266962 0.818860 Cl\n",
"nsites": 18,
"nelements": 4,
"elements": [
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],
"chemical_system": "C-Cl-H-Sn",
"density": 2.9786162012436916,
"density_atomic": 0.07416705901788925,
"volume": 242.6953453238366,
"volume_molar": 8.119697396316399,
"formula_full": "Sn2 H8 C4 Cl4",
"formula_reduced": "SnH4(CCl)2",
"formula_anonymous": "AB2C2D4",
"energy_above_hull": 2.982981092777778,
"spacegroup": 15
},
{
"id": "jvasp-112120",
"created_at": "2022-09-04T14:38:41.660279Z",
"updated_at": "2022-09-04T14:38:41.660304Z",
"structure_string": "Sn2 H8 C4 Cl4\n1.0\n4.382511 -0.003498 -0.365784\n-2.175407 5.612800 -1.495119\n-0.004159 0.044147 10.204196\nSn H C Cl\n2 8 4 4\ndirect\n0.002105 0.084060 0.276249 Sn\n0.044147 0.954256 0.759880 Sn\n0.803409 0.145389 0.588064 H\n0.055252 0.770974 0.970085 H\n0.991071 0.267353 0.066040 H\n0.242913 0.892955 0.448061 H\n0.362552 0.209604 0.523711 H\n0.681784 0.825047 0.947370 H\n0.364523 0.213262 0.088764 H\n0.683745 0.828739 0.512409 H\n0.888690 0.996995 0.558669 C\n0.157619 0.041341 0.477454 C\n0.948489 0.905064 0.962009 C\n0.097811 0.133249 0.074119 C\n0.592904 0.273070 0.836567 Cl\n0.267748 0.636453 0.686152 Cl\n0.778558 0.401886 0.349966 Cl\n0.453380 0.765244 0.199555 Cl\n",
"nsites": 18,
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"elements": [
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],
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"density": 2.8772837890934935,
"density_atomic": 0.07164389843438379,
"volume": 251.24260953618523,
"volume_molar": 8.405657552981253,
"formula_full": "Sn2 H8 C4 Cl4",
"formula_reduced": "SnH4(CCl)2",
"formula_anonymous": "AB2C2D4",
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"spacegroup": 2
}
]
}