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{
"id": "jvasp-22948",
"created_at": "2022-09-04T14:38:19.178790Z",
"updated_at": "2022-09-04T14:38:19.178816Z",
"structure_string": "Yb2 Ga14 Au6\n1.0\n7.197922 -0.038178 4.529609\n2.482326 6.756448 4.529609\n-0.055009 -0.038178 8.504376\nYb Ga Au\n2 14 6\ndirect\n0.500000 0.500000 0.500000 Yb\n0.000000 0.000000 0.000000 Yb\n0.426921 0.646242 0.828584 Ga\n0.171417 0.573079 0.353758 Ga\n0.328584 0.146242 0.926921 Ga\n0.146242 0.926921 0.328584 Ga\n0.750000 0.750000 0.750001 Ga\n0.250000 0.250000 0.250000 Ga\n0.926921 0.328583 0.146243 Ga\n0.573079 0.353758 0.171417 Ga\n0.073080 0.671416 0.853758 Ga\n0.853758 0.073079 0.671417 Ga\n0.671417 0.853758 0.073080 Ga\n0.828584 0.426920 0.646243 Ga\n0.646242 0.828583 0.426921 Ga\n0.353758 0.171416 0.573080 Ga\n0.750000 0.067044 0.432956 Au\n0.067045 0.432955 0.750001 Au\n0.567045 0.250000 0.932956 Au\n0.250000 0.932955 0.567045 Au\n0.932956 0.567044 0.250000 Au\n0.432956 0.750000 0.067045 Au\n",
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"spacegroup": 167
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{
"id": "jvasp-111679",
"created_at": "2022-09-04T14:38:41.422441Z",
"updated_at": "2022-09-04T14:38:41.422470Z",
"structure_string": "Dy12 Os4\n1.0\n6.288364 0.000000 0.000000\n-0.000000 7.349970 0.000000\n0.000000 0.000000 9.019667\nDy Os\n12 4\ndirect\n0.333739 0.676492 0.062160 Dy\n0.166261 0.176492 0.437840 Dy\n0.666260 0.323508 0.562161 Dy\n0.833739 0.823508 0.937840 Dy\n0.666260 0.323508 0.937840 Dy\n0.833739 0.823508 0.562161 Dy\n0.333739 0.676492 0.437840 Dy\n0.166261 0.176492 0.062160 Dy\n0.871654 0.536902 0.250000 Dy\n0.628345 0.036902 0.250000 Dy\n0.128345 0.463098 0.750000 Dy\n0.371654 0.963098 0.750000 Dy\n0.041938 0.883409 0.250000 Os\n0.458061 0.383409 0.250000 Os\n0.958061 0.116591 0.750000 Os\n0.541938 0.616591 0.750000 Os\n",
"nsites": 16,
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"elements": [
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"density_atomic": 0.038380112151646564,
"volume": 416.88257545421413,
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"formula_full": "Dy12 Os4",
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},
{
"id": "jvasp-59675",
"created_at": "2022-09-04T14:37:50.095058Z",
"updated_at": "2022-09-04T14:37:50.095078Z",
"structure_string": "Ce8 Sb6\n1.0\n7.684149 -0.000000 -2.716757\n-3.842074 6.654668 -2.716757\n0.000000 0.000000 8.150270\nCe Sb\n8 6\ndirect\n0.147081 0.147081 0.147081 Ce\n0.852920 0.500000 1.000000 Ce\n1.000001 0.852919 0.500000 Ce\n0.500000 -0.000000 0.852919 Ce\n1.000000 0.352919 0.500000 Ce\n0.500000 -0.000000 0.352919 Ce\n0.352920 0.500000 1.000000 Ce\n0.647081 0.647081 0.647081 Ce\n0.250000 0.625000 0.375000 Sb\n0.375000 0.250000 0.625000 Sb\n0.125001 0.750000 0.875000 Sb\n0.875000 0.125000 0.750000 Sb\n0.625000 0.375000 0.250000 Sb\n0.750001 0.875000 0.125000 Sb\n",
"nsites": 14,
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"elements": [
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],
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"density": 7.376932878960299,
"density_atomic": 0.03359184583714967,
"volume": 416.76780930320933,
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"formula_full": "Ce8 Sb6",
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"formula_anonymous": "A3B4",
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"spacegroup": 220
},
{
"id": "jvasp-9753",
"created_at": "2022-09-04T14:38:11.376845Z",
"updated_at": "2022-09-04T14:38:11.376874Z",
"structure_string": "K2 Ta2 Cu4 Se8\n1.0\n5.455367 0.000000 -1.639884\n-0.000000 7.719726 -0.000000\n0.000146 -0.000000 9.894552\nK Ta Cu Se\n2 2 4 8\ndirect\n0.442050 0.750000 0.364946 K\n0.077104 0.250000 0.635054 K\n0.610632 0.250000 0.220608 Ta\n0.390024 0.750000 0.779392 Ta\n0.109112 0.250000 0.217863 Cu\n0.891249 0.750000 0.782137 Cu\n0.519235 0.500000 0.000000 Cu\n0.519235 0.000000 0.000000 Cu\n0.254136 0.250000 0.006369 Se\n0.247767 0.750000 0.993631 Se\n0.468258 0.250000 0.428343 Se\n0.039916 0.750000 0.571658 Se\n0.637944 0.008421 0.780645 Se\n0.857301 0.991580 0.219356 Se\n0.637944 0.491580 0.780645 Se\n0.857301 0.508421 0.219356 Se\n",
"nsites": 16,
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"elements": [
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"Ta",
"Cu",
"Se"
],
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"density": 5.283897792639892,
"density_atomic": 0.03839689116734088,
"volume": 416.7004023911464,
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"formula_full": "K2 Ta2 Cu4 Se8",
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"spacegroup": 40
},
{
"id": "jvasp-9081",
"created_at": "2022-09-04T14:38:11.313919Z",
"updated_at": "2022-09-04T14:38:11.313956Z",
"structure_string": "Sb12 Ir4\n1.0\n7.683611 0.000000 -2.716567\n-3.841805 6.654203 -2.716567\n-0.000000 -0.000000 8.149700\nSb Ir\n12 4\ndirect\n0.507013 0.846400 0.660613 Sb\n0.185787 0.846400 0.339386 Sb\n0.814212 0.153599 0.660613 Sb\n0.153599 0.339386 0.492986 Sb\n0.492986 0.153599 0.339386 Sb\n0.153599 0.660613 0.814211 Sb\n0.339386 0.185788 0.846400 Sb\n0.846400 0.660613 0.507013 Sb\n0.660613 0.814212 0.153599 Sb\n0.846400 0.339386 0.185787 Sb\n0.660613 0.507014 0.846400 Sb\n0.339386 0.492986 0.153599 Sb\n0.500000 -0.000000 -0.000000 Ir\n0.000000 0.000000 0.500000 Ir\n-0.000000 0.500000 -0.000000 Ir\n0.499999 0.500000 0.499999 Ir\n",
"nsites": 16,
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"elements": [
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"Ir"
],
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"density": 8.886865063302132,
"density_atomic": 0.03839873746034608,
"volume": 416.6803665491088,
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"formula_full": "Sb12 Ir4",
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"formula_anonymous": "AB3",
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"spacegroup": 204
},
{
"id": "jvasp-39058",
"created_at": "2022-09-04T14:38:29.938433Z",
"updated_at": "2022-09-04T14:38:29.938459Z",
"structure_string": "Zn6 Mo4 O18\n1.0\n0.000000 7.817503 0.149818\n7.167960 0.000000 0.000000\n0.000000 -3.774702 -7.508180\nZn Mo O\n6 4 18\ndirect\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.000000 Zn\n0.155863 0.250000 0.798934 Zn\n0.844137 0.750000 0.201066 Zn\n0.341584 0.250000 0.242204 Zn\n0.658416 0.750000 0.757795 Zn\n0.445857 0.750000 0.278204 Mo\n0.554143 0.250000 0.721796 Mo\n0.844869 0.250000 0.302764 Mo\n0.155131 0.750000 0.697236 Mo\n0.569156 0.750000 0.146439 O\n0.884148 0.450547 0.197510 O\n0.115851 0.950547 0.802490 O\n0.115851 0.549453 0.802490 O\n0.884148 0.049453 0.197510 O\n0.618497 0.750000 0.507577 O\n0.381503 0.250000 0.492422 O\n0.430844 0.250000 0.853560 O\n0.993230 0.750000 0.464681 O\n0.293500 0.950854 0.225391 O\n0.293500 0.549146 0.225391 O\n0.706500 0.049146 0.774609 O\n0.104497 0.250000 0.008371 O\n0.006770 0.250000 0.535318 O\n0.393131 0.750000 0.723424 O\n0.606868 0.250000 0.276575 O\n0.706500 0.450854 0.774609 O\n0.895502 0.750000 0.991628 O\n",
"nsites": 28,
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"elements": [
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"Mo",
"O"
],
"chemical_system": "Mo-O-Zn",
"density": 4.241114455362384,
"density_atomic": 0.06719924077207251,
"volume": 416.6713742342843,
"volume_molar": 8.961620236791063,
"formula_full": "Zn6 Mo4 O18",
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"formula_anonymous": "A2B3C9",
"energy_above_hull": 2.4182788928571424,
"spacegroup": 11
},
{
"id": "jvasp-10590",
"created_at": "2022-09-04T14:38:35.273298Z",
"updated_at": "2022-09-04T14:38:35.273335Z",
"structure_string": "K4 Pd6 S8\n1.0\n6.004332 0.000000 1.428765\n3.002165 5.362393 0.714383\n0.088351 0.000000 12.959575\nK Pd S\n4 6 8\ndirect\n0.547789 0.750000 0.904424 K\n0.702212 0.750000 0.595577 K\n0.452212 0.250000 0.095577 K\n0.297788 0.250000 0.404424 K\n0.125001 0.750000 0.750000 Pd\n0.625929 0.250000 0.748141 Pd\n0.124071 0.250000 0.751859 Pd\n0.374071 0.750000 0.251859 Pd\n0.875930 0.750000 0.248141 Pd\n0.875000 0.250000 0.250000 Pd\n0.109527 0.916695 0.125963 S\n0.235489 0.416696 0.874038 S\n0.026221 0.083304 0.625963 S\n0.347816 0.416696 0.625963 S\n0.652185 0.583304 0.374038 S\n0.973779 0.916695 0.374038 S\n0.764512 0.583304 0.125963 S\n0.890474 0.083304 0.874038 S\n",
"nsites": 18,
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"elements": [
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"Pd",
"S"
],
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"density": 4.191039863075628,
"density_atomic": 0.04320793521726566,
"volume": 416.59014506222684,
"volume_molar": 13.937580515519718,
"formula_full": "K4 Pd6 S8",
"formula_reduced": "K2Pd3S4",
"formula_anonymous": "A2B3C4",
"energy_above_hull": 1.3226514555555555,
"spacegroup": 70
},
{
"id": "jvasp-110659",
"created_at": "2022-09-04T14:38:37.411558Z",
"updated_at": "2022-09-04T14:38:37.411578Z",
"structure_string": "K2 Rb1 Y1 Br6\n1.0\n7.259742 0.000000 4.191414\n2.419914 6.844550 4.191414\n-0.000000 -0.000000 8.382828\nK Rb Y Br\n2 1 1 6\ndirect\n0.749999 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Y\n0.766431 0.233568 0.233568 Br\n0.233568 0.233568 0.766432 Br\n0.233568 0.766432 0.766432 Br\n0.233568 0.766432 0.233568 Br\n0.766431 0.233568 0.766431 Br\n0.766431 0.766432 0.233568 Br\n",
"nsites": 10,
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"elements": [
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"Y",
"Br"
],
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"density_atomic": 0.024007302095900924,
"volume": 416.53993272769407,
"volume_molar": 25.084621070471044,
"formula_full": "K2 Rb1 Y1 Br6",
"formula_reduced": "K2RbYBr6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-52138",
"created_at": "2022-09-04T14:37:18.661547Z",
"updated_at": "2022-09-04T14:37:18.661573Z",
"structure_string": "Ca4 U4 S8\n1.0\n8.487061 -1.266872 2.194285\n-4.023439 7.579388 -2.194285\n-0.440185 -4.423130 7.661085\nCa U S\n4 4 8\ndirect\n0.145587 0.895588 0.249999 Ca\n0.354412 0.604412 0.750000 Ca\n0.249999 0.104412 0.854412 Ca\n0.750000 0.395588 0.645588 Ca\n0.250000 0.596554 0.346553 U\n0.750000 0.903447 0.153446 U\n0.653446 0.403447 0.250000 U\n0.846553 0.096554 0.750000 U\n0.981140 0.256391 0.527199 S\n0.472801 0.953941 0.729192 S\n0.270807 0.243610 0.224749 S\n0.229192 0.453941 0.972801 S\n0.724749 0.743610 0.770807 S\n0.518860 0.046059 0.275251 S\n0.027198 0.756390 0.481139 S\n0.775250 0.546059 0.018860 S\n",
"nsites": 16,
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"elements": [
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],
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"density_atomic": 0.03841189597269186,
"volume": 416.53762707716555,
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"formula_full": "Ca4 U4 S8",
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"formula_anonymous": "ABC2",
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"spacegroup": 122
},
{
"id": "jvasp-117329",
"created_at": "2022-09-04T14:38:26.289609Z",
"updated_at": "2022-09-04T14:38:26.289637Z",
"structure_string": "Nd1 Sb12 Ru4\n1.0\n7.682550 0.000000 -2.716192\n-3.841275 6.653284 -2.716192\n0.000000 0.000000 8.148575\nNd Sb Ru\n1 12 4\ndirect\n0.000000 0.000000 0.000000 Nd\n0.157707 0.338838 0.496545 Sb\n0.842292 0.661161 0.503454 Sb\n0.157707 0.661161 0.818868 Sb\n0.842292 0.338838 0.181131 Sb\n0.503453 0.842292 0.661161 Sb\n0.496546 0.157707 0.338838 Sb\n0.181130 0.842292 0.338838 Sb\n0.338838 0.496546 0.157707 Sb\n0.661161 0.503454 0.842292 Sb\n0.661161 0.818868 0.157707 Sb\n0.338838 0.181131 0.842292 Sb\n0.818869 0.157707 0.661161 Sb\n-0.000000 0.500000 -0.000000 Ru\n-0.000000 -0.000000 0.500000 Ru\n0.500000 -0.000000 0.000000 Ru\n0.500000 0.500000 0.500000 Ru\n",
"nsites": 17,
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"elements": [
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],
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"density": 8.01206882741586,
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"volume": 416.50778628626324,
"volume_molar": 14.754520686187501,
"formula_full": "Nd1 Sb12 Ru4",
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"formula_anonymous": "AB4C12",
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"spacegroup": 204
},
{
"id": "jvasp-29810",
"created_at": "2022-09-04T14:37:32.543078Z",
"updated_at": "2022-09-04T14:37:32.543086Z",
"structure_string": "Al8 H24 O24\n1.0\n8.794405 -0.087471 0.110378\n-0.051370 5.066547 0.029346\n0.114734 0.103252 9.349546\nAl H O\n8 24 24\ndirect\n0.332047 0.007640 0.487696 Al\n0.668191 0.011289 0.506502 Al\n0.839188 0.521484 0.507247 Al\n0.168941 0.503551 0.489216 Al\n0.828902 0.966659 0.009376 Al\n0.158363 0.017713 0.987647 Al\n0.329771 0.522404 0.984753 Al\n0.662813 0.459956 0.006411 Al\n0.459358 0.344693 0.203406 H\n0.541523 0.822311 0.884031 H\n0.696384 0.168596 0.795042 H\n0.401780 0.965151 0.100890 H\n0.389830 0.149424 0.819143 H\n0.789129 0.283730 0.219692 H\n0.107873 0.650137 0.814553 H\n0.013509 0.849176 0.209605 H\n0.607578 0.845913 0.182463 H\n0.080705 0.423602 0.122399 H\n0.964280 0.320729 0.885839 H\n0.811724 0.673551 0.798137 H\n0.264185 0.297919 0.278180 H\n0.613252 0.649807 0.694164 H\n0.988770 0.185420 0.380353 H\n0.484919 0.696215 0.376079 H\n0.482637 0.337267 0.615506 H\n0.199498 0.196234 0.699043 H\n0.029613 0.843317 0.611410 H\n0.596789 0.401238 0.369726 H\n0.304492 0.694963 0.697478 H\n0.891594 0.147546 0.679614 H\n0.233761 0.802749 0.274176 H\n0.791527 0.798970 0.298518 H\n0.191121 0.718791 0.872056 O\n0.984148 0.129945 0.884847 O\n0.800828 0.272760 0.114997 O\n0.823875 0.647465 0.901405 O\n0.175901 0.334638 0.097633 O\n0.315076 0.840831 0.092809 O\n0.670381 0.140967 0.897579 O\n0.514119 0.631704 0.883677 O\n0.478695 0.346349 0.099886 O\n0.004658 0.854482 0.105581 O\n0.687318 0.705394 0.618391 O\n0.822141 0.836544 0.397257 O\n0.192861 0.818798 0.373419 O\n0.808116 0.210856 0.621220 O\n0.323289 0.679663 0.593637 O\n0.693587 0.326548 0.394821 O\n0.177847 0.177596 0.596409 O\n0.490843 0.146031 0.603636 O\n0.507728 0.885290 0.380698 O\n-0.002123 0.377268 0.390909 O\n0.010589 0.651293 0.609539 O\n0.301817 0.221795 0.870094 O\n0.318464 0.324467 0.369343 O\n0.688204 0.764130 0.125238 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
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"H",
"O"
],
"chemical_system": "Al-H-O",
"density": 2.4881917534454896,
"density_atomic": 0.13446782269762664,
"volume": 416.4565088997191,
"volume_molar": 4.478499494664823,
"formula_full": "Al8 H24 O24",
"formula_reduced": "Al(HO)3",
"formula_anonymous": "AB3C3",
"energy_above_hull": 2.4498619,
"spacegroup": 1
},
{
"id": "jvasp-109252",
"created_at": "2022-09-04T14:38:20.593368Z",
"updated_at": "2022-09-04T14:38:20.593391Z",
"structure_string": "Rb2 Tl1 Bi1 Br6\n1.0\n7.257844 -0.000000 4.190318\n2.419281 6.842761 4.190318\n-0.000000 -0.000000 8.380636\nRb Tl Bi Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750001 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500001 Tl\n0.000000 0.000000 0.000000 Bi\n0.759153 0.240846 0.240847 Br\n0.240846 0.240846 0.759154 Br\n0.240846 0.759154 0.759155 Br\n0.240846 0.759154 0.240847 Br\n0.759153 0.240846 0.759155 Br\n0.759153 0.759154 0.240847 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Tl",
"Bi",
"Br"
],
"chemical_system": "Bi-Br-Rb-Tl",
"density": 4.243867252769553,
"density_atomic": 0.024026140982118898,
"volume": 416.2133239558676,
"volume_molar": 25.06495223049715,
"formula_full": "Rb2 Tl1 Bi1 Br6",
"formula_reduced": "Rb2TlBiBr6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
}
]
}