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{
"id": "jvasp-53448",
"created_at": "2022-09-04T14:35:56.308951Z",
"updated_at": "2022-09-04T14:35:56.308961Z",
"structure_string": "Cu4 Si2 Te6\n1.0\n7.297056 -0.007658 0.001646\n2.391659 6.925971 -0.000299\n3.647010 -0.003060 6.361736\nCu Si Te\n4 2 6\ndirect\n0.987159 0.006737 0.003336 Cu\n0.341230 0.001175 0.326808 Cu\n0.157108 0.506693 0.663618 Cu\n0.834554 0.501170 0.340187 Cu\n0.681475 0.985723 0.663220 Si\n0.511220 0.485752 0.003731 Si\n0.370094 0.871292 0.001323 Te\n0.050758 0.879202 0.663284 Te\n0.880570 0.379229 0.003670 Te\n0.709004 0.872232 0.337123 Te\n0.537972 0.371269 0.665637 Te\n0.212671 0.372241 0.329822 Te\n",
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{
"id": "jvasp-57172",
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"structure_string": "Cu4 Si2 S6\n1.0\n3.187619 -5.521118 0.000000\n3.187619 5.521118 0.000000\n0.000000 -0.000000 6.175527\nCu Si S\n4 2 6\ndirect\n0.331706 -0.000000 0.378460 Cu\n0.000000 0.000000 0.853464 Cu\n0.668294 0.668294 0.378460 Cu\n-0.000000 0.331706 0.378460 Cu\n0.666667 0.333333 0.854544 Si\n0.333333 0.666667 0.854544 Si\n0.355046 -0.000000 0.007406 S\n-0.000000 0.355046 0.007406 S\n0.333333 0.666667 0.519533 S\n0.644954 0.644954 0.007406 S\n0.000000 0.000000 0.490780 S\n0.666667 0.333333 0.519533 S\n",
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"volume": 217.36892445837123,
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"formula_full": "Cu4 Si2 S6",
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"formula_anonymous": "AB2C3",
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"spacegroup": 157
},
{
"id": "jvasp-34688",
"created_at": "2022-09-04T14:38:12.277492Z",
"updated_at": "2022-09-04T14:38:12.277509Z",
"structure_string": "Cu4 Si2 Ni1 S7\n1.0\n5.303298 -0.000297 0.000172\n-2.651370 5.782082 0.002961\n-0.000266 -1.238306 8.098037\nCu Si Ni S\n4 2 1 7\ndirect\n0.120401 0.279968 0.432879 Cu\n0.840346 0.720017 0.567141 Cu\n0.705549 0.420153 0.139301 Cu\n0.285314 0.579839 0.860690 Cu\n0.582659 0.148893 0.717771 Si\n0.433791 0.851116 0.282230 Si\n0.000542 0.999989 -0.000009 Ni\n0.941819 0.428679 0.648832 S\n0.388018 0.275636 0.914110 S\n0.678367 0.874792 0.787563 S\n0.269014 -0.000012 0.500003 S\n0.803620 0.125215 0.212446 S\n0.513154 0.571317 0.351147 S\n0.112401 0.724388 0.085897 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
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],
"chemical_system": "Cu-Ni-S-Si",
"density": 3.9686100781862024,
"density_atomic": 0.05637598694280692,
"volume": 248.33268132765306,
"volume_molar": 10.68210258759536,
"formula_full": "Cu4 Si2 Ni1 S7",
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"formula_anonymous": "AB2C4D7",
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"spacegroup": 5
},
{
"id": "jvasp-5827",
"created_at": "2022-09-04T14:35:50.829216Z",
"updated_at": "2022-09-04T14:35:50.829250Z",
"structure_string": "Cu4 Se8 Cl4\n1.0\n0.000000 7.753843 0.082524\n4.874678 0.000000 0.000000\n0.000000 -5.104377 -10.217021\nCu Se Cl\n4 8 4\ndirect\n0.175544 0.329010 0.247072 Cu\n0.824455 0.829010 0.252929 Cu\n0.824455 0.670991 0.752929 Cu\n0.175544 0.170990 0.747072 Cu\n0.293064 0.504038 0.647432 Se\n0.706935 0.004038 0.852569 Se\n0.706936 0.495962 0.352569 Se\n0.293064 -0.004038 0.147432 Se\n0.575888 0.333407 0.652741 Se\n0.424111 0.833407 0.847259 Se\n0.424111 0.666593 0.347259 Se\n0.575889 0.166593 0.152741 Se\n0.902193 0.576806 0.111282 Cl\n0.097807 0.076806 0.388718 Cl\n0.097807 0.423194 0.888718 Cl\n0.902193 0.923194 0.611282 Cl\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Se",
"Cl"
],
"chemical_system": "Cl-Cu-Se",
"density": 4.4425617614193715,
"density_atomic": 0.041653178272539615,
"volume": 384.12434929481003,
"volume_molar": 14.457818129979705,
"formula_full": "Cu4 Se8 Cl4",
"formula_reduced": "CuSe2Cl",
"formula_anonymous": "ABC2",
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"spacegroup": 14
},
{
"id": "jvasp-5686",
"created_at": "2022-09-04T14:36:57.563118Z",
"updated_at": "2022-09-04T14:36:57.563132Z",
"structure_string": "Cu4 Se8 Br4\n1.0\n0.000000 7.937295 0.149306\n4.894470 0.000000 0.000000\n0.000000 -5.196536 -10.725270\nCu Se Br\n4 8 4\ndirect\n0.683508 0.330221 0.747427 Cu\n0.316491 0.830221 0.752573 Cu\n0.316492 0.669779 0.252573 Cu\n0.683508 0.169779 0.247427 Cu\n0.201474 0.003887 0.347861 Se\n0.798526 0.503887 0.152138 Se\n0.798526 -0.003887 0.652138 Se\n0.201473 0.496113 0.847861 Se\n0.075884 0.168083 0.657433 Se\n0.924116 0.668083 0.842566 Se\n0.924116 0.831917 0.342566 Se\n0.075884 0.331917 0.157433 Se\n0.603292 0.420760 0.394388 Br\n0.396708 0.920760 0.105612 Br\n0.396708 0.579240 0.605612 Br\n0.603292 0.079240 0.894388 Br\n",
"nsites": 16,
"nelements": 3,
"elements": [
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],
"chemical_system": "Br-Cu-Se",
"density": 4.848406233511616,
"density_atomic": 0.03875340585985137,
"volume": 412.8669376276949,
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"formula_full": "Cu4 Se8 Br4",
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"formula_anonymous": "ABC2",
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"spacegroup": 14
},
{
"id": "jvasp-57685",
"created_at": "2022-09-04T14:38:34.309524Z",
"updated_at": "2022-09-04T14:38:34.309547Z",
"structure_string": "Cu4 Se8\n1.0\n6.180998 0.000000 0.000000\n-0.000000 6.180998 0.000000\n0.000000 0.000000 6.180998\nCu Se\n4 8\ndirect\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.388991 0.388991 0.388991 Se\n0.111009 0.611009 0.888991 Se\n0.888991 0.111009 0.611009 Se\n0.611009 0.888991 0.111009 Se\n0.611009 0.611009 0.611009 Se\n0.888991 0.388991 0.111009 Se\n0.111009 0.888991 0.388991 Se\n0.388991 0.111009 0.888991 Se\n",
"nsites": 12,
"nelements": 2,
"elements": [
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],
"chemical_system": "Cu-Se",
"density": 6.229315699530872,
"density_atomic": 0.05081658041507511,
"volume": 236.14339851250816,
"volume_molar": 11.850739878225822,
"formula_full": "Cu4 Se8",
"formula_reduced": "CuSe2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.6633657277777778,
"spacegroup": 205
},
{
"id": "jvasp-119194",
"created_at": "2022-09-04T14:38:36.397867Z",
"updated_at": "2022-09-04T14:38:36.397885Z",
"structure_string": "Cu4 Se4 S4\n1.0\n5.998945 -0.000000 0.000000\n0.000000 5.998945 0.000000\n0.000000 -0.000000 5.998945\nCu Se S\n4 4 4\ndirect\n0.512519 0.487480 0.987479 Cu\n0.487480 0.987479 0.512519 Cu\n0.987479 0.512519 0.487480 Cu\n0.012520 0.012520 0.012520 Cu\n0.889992 0.110007 0.610006 Se\n0.110007 0.610006 0.889992 Se\n0.610006 0.889992 0.110007 Se\n0.389993 0.389993 0.389993 Se\n0.104403 0.895596 0.395596 S\n0.895596 0.395596 0.104403 S\n0.395596 0.104403 0.895596 S\n0.604403 0.604403 0.604403 S\n",
"nsites": 12,
"nelements": 3,
"elements": [
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"S"
],
"chemical_system": "Cu-S-Se",
"density": 5.371017257819447,
"density_atomic": 0.05558487141991912,
"volume": 215.88608003327573,
"volume_molar": 10.834136350708432,
"formula_full": "Cu4 Se4 S4",
"formula_reduced": "CuSeS",
"formula_anonymous": "ABC",
"energy_above_hull": 0.8003846055555555,
"spacegroup": 198
},
{
"id": "jvasp-52599",
"created_at": "2022-09-04T14:37:10.140248Z",
"updated_at": "2022-09-04T14:37:10.140277Z",
"structure_string": "Cu4 Se2\n1.0\n4.136216 0.000000 0.000000\n0.000000 3.977675 0.000000\n0.000000 0.000000 6.484683\nCu Se\n4 2\ndirect\n0.099996 0.500001 0.550787 Cu\n0.599743 0.000000 0.050745 Cu\n0.099743 0.500001 -0.050745 Cu\n0.599996 0.000000 0.449213 Cu\n0.924262 0.000000 0.750008 Se\n0.424262 0.500001 0.249992 Se\n",
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"elements": [
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],
"chemical_system": "Cu-Se",
"density": 6.414084405438659,
"density_atomic": 0.05623801634939872,
"volume": 106.68939606124906,
"volume_molar": 10.708309344670523,
"formula_full": "Cu4 Se2",
"formula_reduced": "Cu2Se",
"formula_anonymous": "AB2",
"energy_above_hull": 0.1616780888888889,
"spacegroup": 44
},
{
"id": "jvasp-13423",
"created_at": "2022-09-04T14:37:03.941223Z",
"updated_at": "2022-09-04T14:37:03.941249Z",
"structure_string": "Cu4 Se12 Br4\n1.0\n4.597282 0.000000 0.000000\n0.000000 7.680839 0.000000\n0.000000 0.000000 14.525178\nCu Se Br\n4 12 4\ndirect\n0.802047 0.749995 0.757526 Cu\n0.197953 0.250005 0.757526 Cu\n0.197953 0.249995 0.257526 Cu\n0.802047 0.750005 0.257526 Cu\n0.901194 0.350564 0.132862 Se\n0.098762 0.649447 0.882247 Se\n0.098762 0.850554 0.382247 Se\n0.901238 0.350553 0.882247 Se\n0.168524 0.273376 0.507560 Se\n0.901238 0.149447 0.382247 Se\n0.831475 0.773377 0.007560 Se\n0.168524 0.226624 0.007560 Se\n0.831475 0.726624 0.507560 Se\n0.098805 0.850565 0.632862 Se\n0.901194 0.149436 0.632862 Se\n0.098805 0.649436 0.132862 Se\n0.500000 0.000000 0.192900 Br\n0.500000 0.500000 0.322210 Br\n0.500000 0.000000 0.822210 Br\n0.500000 0.500000 0.692900 Br\n",
"nsites": 20,
"nelements": 3,
"elements": [
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],
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"density": 4.9253648048086065,
"density_atomic": 0.03899408429410991,
"volume": 512.8983116811136,
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"formula_full": "Cu4 Se12 Br4",
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"formula_anonymous": "ABC3",
"energy_above_hull": 0.7519869309999998,
"spacegroup": 53
},
{
"id": "jvasp-58910",
"created_at": "2022-09-04T14:37:04.033854Z",
"updated_at": "2022-09-04T14:37:04.033879Z",
"structure_string": "Cu4 Se12 Br4\n1.0\n4.593065 0.000000 0.000000\n0.000000 7.683293 0.000000\n0.000000 0.000000 14.526057\nCu Se Br\n4 12 4\ndirect\n0.802361 0.750015 0.757524 Cu\n0.197638 0.249985 0.757524 Cu\n0.197638 0.250015 0.257524 Cu\n0.802361 0.749984 0.257524 Cu\n0.900854 0.350675 0.132849 Se\n0.099109 0.649333 0.882252 Se\n0.099109 0.850666 0.382252 Se\n0.900890 0.350666 0.882252 Se\n0.168168 0.273415 0.507555 Se\n0.900890 0.149334 0.382252 Se\n0.831831 0.773414 0.007555 Se\n0.168168 0.226585 0.007555 Se\n0.831831 0.726585 0.507555 Se\n0.099145 0.850675 0.632849 Se\n0.900854 0.149324 0.632849 Se\n0.099145 0.649324 0.132849 Se\n0.499999 0.000000 0.192925 Br\n0.499999 0.500000 0.322215 Br\n0.499999 0.000000 0.822215 Br\n0.499999 0.500000 0.692925 Br\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Br-Cu-Se",
"density": 4.928014097444214,
"density_atomic": 0.03901505872837959,
"volume": 512.622578354649,
"volume_molar": 15.435426618029128,
"formula_full": "Cu4 Se12 Br4",
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"spacegroup": 53
},
{
"id": "jvasp-88840",
"created_at": "2022-09-04T14:37:41.475246Z",
"updated_at": "2022-09-04T14:37:41.475272Z",
"structure_string": "Cu4 Sb4 Se8\n1.0\n4.034973 0.000000 0.000000\n0.000000 6.442853 0.000000\n0.000000 0.000000 15.081942\nCu Sb Se\n4 4 8\ndirect\n0.749999 0.749287 0.171796 Cu\n0.250000 0.250713 0.828204 Cu\n0.749999 0.249287 0.328204 Cu\n0.250000 0.750712 0.671796 Cu\n0.749999 0.771616 0.941377 Sb\n0.250000 0.728383 0.441377 Sb\n0.749999 0.271616 0.558623 Sb\n0.250000 0.228384 0.058623 Sb\n0.250000 0.375659 0.675582 Se\n0.749999 0.372056 0.903257 Se\n0.749999 0.624341 0.324418 Se\n0.250000 0.875658 0.824418 Se\n0.749999 0.872055 0.596743 Se\n0.250000 0.627944 0.096743 Se\n0.250000 0.127944 0.403257 Se\n0.749999 0.124341 0.175582 Se\n",
"nsites": 16,
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],
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"density": 5.814510323306967,
"density_atomic": 0.04080786377433921,
"volume": 392.0812931663704,
"volume_molar": 14.75730460506693,
"formula_full": "Cu4 Sb4 Se8",
"formula_reduced": "CuSbSe2",
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"spacegroup": 62
},
{
"id": "jvasp-9601",
"created_at": "2022-09-04T14:37:17.253854Z",
"updated_at": "2022-09-04T14:37:17.253882Z",
"structure_string": "Cu4 Sb4 S8\n1.0\n3.825881 -0.000000 0.000000\n-0.000000 6.125428 0.000000\n0.000000 0.000000 14.524405\nCu Sb S\n4 4 8\ndirect\n0.250000 0.250277 0.173331 Cu\n0.250000 0.750277 0.326669 Cu\n0.750000 0.749723 0.826669 Cu\n0.750000 0.249723 0.673332 Cu\n0.250000 0.729055 0.562214 Sb\n0.750000 0.270946 0.437786 Sb\n0.250000 0.229054 0.937787 Sb\n0.750000 0.770946 0.062214 Sb\n0.250000 0.125875 0.597521 S\n0.750000 0.874126 0.402479 S\n0.250000 0.625875 0.902479 S\n0.750000 0.374126 0.097521 S\n0.750000 0.625407 0.676979 S\n0.250000 0.874594 0.176979 S\n0.750000 0.125407 0.823021 S\n0.250000 0.374593 0.323021 S\n",
"nsites": 16,
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"elements": [
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],
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"volume": 340.3817347756695,
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"formula_full": "Cu4 Sb4 S8",
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"formula_anonymous": "ABC2",
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"spacegroup": 62
}
]
}