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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-volume&page=1153",
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"results": [
{
"id": "jvasp-38918",
"created_at": "2022-09-04T14:37:58.875722Z",
"updated_at": "2022-09-04T14:37:58.875735Z",
"structure_string": "Ho4 Mn4 B16\n1.0\n3.413261 0.000000 0.000000\n0.000000 5.886284 0.000000\n0.000000 0.000000 11.378609\nHo Mn B\n4 4 16\ndirect\n0.000000 0.125878 0.150449 Ho\n0.000000 0.874121 0.849551 Ho\n0.000000 0.625878 0.349551 Ho\n0.000000 0.374121 0.650449 Ho\n0.000000 0.127476 0.416299 Mn\n0.000000 0.872523 0.583701 Mn\n0.000000 0.627476 0.083701 Mn\n0.000000 0.372523 0.916299 Mn\n0.500000 0.612307 0.953555 B\n0.500000 0.387693 0.046445 B\n0.500000 0.138024 0.967931 B\n0.500000 0.861975 0.032069 B\n0.500000 0.638024 0.532069 B\n0.500000 0.361975 0.467931 B\n0.500000 0.218596 0.816242 B\n0.500000 0.024928 0.691094 B\n0.500000 0.718595 0.683758 B\n0.500000 0.281404 0.316242 B\n0.500000 0.887692 0.453555 B\n0.500000 0.975071 0.308906 B\n0.500000 0.524928 0.808906 B\n0.500000 0.475072 0.191094 B\n0.500000 0.781404 0.183758 B\n0.500000 0.112307 0.546445 B\n",
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"volume": 228.61245353572667,
"volume_molar": 5.736401561171274,
"formula_full": "Ho4 Mn4 B16",
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"spacegroup": 55
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{
"id": "jvasp-112914",
"created_at": "2022-09-04T14:38:45.142182Z",
"updated_at": "2022-09-04T14:38:45.142216Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n4.772613 0.021218 1.043509\n0.680186 6.337507 0.441842\n0.037805 0.017894 7.570748\nLi Mn Co O\n8 2 4 14\ndirect\n0.715454 0.580652 0.071015 Li\n0.423839 0.143178 0.657272 Li\n0.148468 0.727947 0.204463 Li\n0.576161 0.856822 0.342729 Li\n0.284545 0.419348 0.928985 Li\n-0.000000 -0.000000 0.500000 Li\n0.851531 0.272053 0.795537 Li\n0.500000 0.000000 0.000000 Li\n0.639405 0.718967 0.719857 Mn\n0.360594 0.281033 0.280143 Mn\n0.213901 0.571835 0.571452 Co\n0.929533 0.141337 0.141314 Co\n0.070466 0.858663 0.858686 Co\n0.786098 0.428165 0.428549 Co\n0.758308 0.979439 0.747930 O\n0.963327 0.587146 0.807454 O\n0.676394 0.159859 0.381143 O\n0.392289 0.714611 0.945769 O\n0.840635 0.870372 0.096683 O\n0.537633 0.444037 0.663733 O\n0.241691 0.020561 0.252070 O\n0.108765 0.305608 0.522834 O\n0.462366 0.555963 0.336267 O\n0.159364 0.129629 0.903317 O\n0.891235 0.694393 0.477166 O\n0.323606 0.840142 0.618857 O\n0.036672 0.412854 0.192546 O\n0.607710 0.285390 0.054231 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.540814127182462,
"density_atomic": 0.12248231339607696,
"volume": 228.60443458032222,
"volume_molar": 4.9167431550103995,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy_above_hull": 2.5534452529556653,
"spacegroup": 2
},
{
"id": "jvasp-21352",
"created_at": "2022-09-04T14:37:14.762322Z",
"updated_at": "2022-09-04T14:37:14.762336Z",
"structure_string": "Ca2 Si4 W2 O12\n1.0\n4.943198 -0.053343 0.961701\n1.042048 6.732058 0.965328\n-0.174646 0.386164 6.867220\nCa Si W O\n2 4 2 12\ndirect\n0.750000 0.278863 0.721137 Ca\n0.250001 0.721137 0.278864 Ca\n0.290896 0.206220 0.397814 Si\n0.209103 0.602186 0.793780 Si\n0.790896 0.397815 0.206220 Si\n0.709104 0.793780 0.602186 Si\n0.249998 0.066039 0.933962 W\n0.749999 0.933964 0.066038 W\n0.639566 0.942565 0.767435 O\n0.860434 0.232565 0.057435 O\n0.677494 0.622440 0.112577 O\n0.822506 0.887425 0.377560 O\n0.322505 0.377559 0.887423 O\n0.942872 0.601836 0.678360 O\n0.057127 0.398164 0.321640 O\n0.442873 0.678360 0.601837 O\n0.360433 0.057436 0.232565 O\n0.557128 0.321641 0.398163 O\n0.177494 0.112575 0.622440 O\n0.139567 0.767436 0.942565 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"Si",
"W",
"O"
],
"chemical_system": "Ca-O-Si-W",
"density": 5.463914675000354,
"density_atomic": 0.08749199858556825,
"volume": 228.59233213697541,
"volume_molar": 6.883076003927688,
"formula_full": "Ca2 Si4 W2 O12",
"formula_reduced": "CaSi2WO6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 15
},
{
"id": "jvasp-66316",
"created_at": "2022-09-04T14:36:15.687532Z",
"updated_at": "2022-09-04T14:36:15.687551Z",
"structure_string": "Ba4 Fe1 Ge1\n1.0\n0.000000 4.852911 4.852911\n4.852911 -0.000000 4.852911\n4.852911 4.852911 0.000000\nBa Fe Ge\n4 1 1\ndirect\n0.124232 0.625256 0.625256 Ba\n0.625256 0.625256 0.625256 Ba\n0.625256 0.124232 0.625256 Ba\n0.625256 0.625256 0.124232 Ba\n0.250000 0.250000 0.250000 Fe\n0.000000 0.000000 0.000000 Ge\n",
"nsites": 6,
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"Fe",
"Ge"
],
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"density": 4.92389973865717,
"density_atomic": 0.0262490913814996,
"volume": 228.57934062543623,
"volume_molar": 22.94228273457273,
"formula_full": "Ba4 Fe1 Ge1",
"formula_reduced": "Ba4FeGe",
"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-23511",
"created_at": "2022-09-04T14:37:43.495595Z",
"updated_at": "2022-09-04T14:37:43.495614Z",
"structure_string": "Ca4 Ru4 O12\n1.0\n5.329074 0.000000 0.000000\n-0.000000 5.586906 0.000000\n0.000000 0.000000 7.676982\nCa Ru O\n4 4 12\ndirect\n0.017188 0.439165 0.250000 Ca\n0.517188 0.060836 0.750000 Ca\n0.482811 0.939165 0.250000 Ca\n0.982811 0.560836 0.750000 Ca\n0.000000 0.000000 0.000000 Ru\n0.500000 0.500000 0.000000 Ru\n0.500000 0.500000 0.500000 Ru\n0.000000 0.000000 0.500000 Ru\n0.599605 0.529577 0.250000 O\n0.099606 0.970423 0.750000 O\n0.304809 0.200901 0.050188 O\n0.804809 0.299099 0.949812 O\n0.195190 0.700902 0.449812 O\n0.804809 0.299099 0.550188 O\n0.695190 0.799099 0.949812 O\n0.195190 0.700902 0.050188 O\n0.400394 0.470423 0.750000 O\n0.304809 0.200901 0.449812 O\n0.695190 0.799099 0.550188 O\n0.900394 0.029577 0.250000 O\n",
"nsites": 20,
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"elements": [
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"Ru",
"O"
],
"chemical_system": "Ca-O-Ru",
"density": 5.496586561821469,
"density_atomic": 0.08750167327245381,
"volume": 228.5670576575837,
"volume_molar": 6.882314971565024,
"formula_full": "Ca4 Ru4 O12",
"formula_reduced": "CaRuO3",
"formula_anonymous": "ABC3",
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"spacegroup": 62
},
{
"id": "jvasp-57258",
"created_at": "2022-09-04T14:38:33.570418Z",
"updated_at": "2022-09-04T14:38:33.570446Z",
"structure_string": "Zn4 Si4 O12\n1.0\n5.155287 0.012662 1.428944\n1.759764 6.540591 0.423336\n0.012149 -0.012666 6.786385\nZn Si O\n4 4 12\ndirect\n0.750000 0.890999 0.109000 Zn\n0.750001 0.234412 0.765587 Zn\n0.250000 0.765587 0.234414 Zn\n0.250000 0.109000 0.891000 Zn\n0.234730 0.218516 0.387133 Si\n0.765270 0.781483 0.612867 Si\n0.734730 0.387133 0.218517 Si\n0.265270 0.612866 0.781484 Si\n0.124530 0.140266 0.618364 O\n0.624530 0.618364 0.140267 O\n0.023475 0.616826 0.672401 O\n0.643240 0.963028 0.790387 O\n0.143240 0.790385 0.963030 O\n0.476525 0.327599 0.383174 O\n0.375471 0.381635 0.859734 O\n0.523475 0.672400 0.616827 O\n0.856761 0.209614 0.036971 O\n0.976526 0.383173 0.327600 O\n0.875471 0.859733 0.381636 O\n0.356760 0.036971 0.209614 O\n",
"nsites": 20,
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"elements": [
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"O"
],
"chemical_system": "O-Si-Zn",
"density": 4.111927454491251,
"density_atomic": 0.08750488871302985,
"volume": 228.55865876922047,
"volume_molar": 6.88206207512527,
"formula_full": "Zn4 Si4 O12",
"formula_reduced": "ZnSiO3",
"formula_anonymous": "ABC3",
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"spacegroup": 15
},
{
"id": "jvasp-103926",
"created_at": "2022-09-04T14:37:11.830682Z",
"updated_at": "2022-09-04T14:37:11.830706Z",
"structure_string": "Zn1 H14 C9 O4\n1.0\n4.128380 -0.167011 -0.413419\n-1.313663 4.258081 -0.196652\n0.134124 -0.130247 13.161716\nZn H C O\n1 14 9 4\ndirect\n0.386660 0.916156 0.172842 Zn\n0.090079 0.241708 0.606726 H\n0.892912 0.690996 0.898585 H\n0.472576 0.621802 0.840979 H\n0.072784 0.733097 0.704707 H\n0.636869 0.641381 0.658604 H\n0.647710 0.128535 0.567112 H\n0.190343 0.728956 0.507739 H\n0.711486 0.160748 0.970143 H\n0.299737 0.065520 0.906556 H\n0.926685 0.221500 0.790942 H\n0.495290 0.126055 0.740930 H\n0.216189 0.240383 0.414703 H\n0.763289 0.083064 0.390761 H\n0.744793 0.616806 0.471766 H\n0.409111 0.396911 0.036753 C\n0.520121 0.268029 0.942212 C\n0.658363 0.502403 0.863601 C\n0.728940 0.328650 0.768902 C\n0.953664 0.521486 0.491768 C\n0.881878 0.338248 0.586649 C\n0.982955 0.305131 0.400422 C\n-0.002586 0.457728 0.300434 C\n0.834033 0.532931 0.680105 C\n0.514892 0.698528 0.057802 O\n0.779668 0.327944 0.224264 O\n0.239630 0.726815 0.297943 O\n0.212630 0.203252 0.090622 O\n",
"nsites": 28,
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"elements": [
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"H",
"C",
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],
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"density": 1.8281446972443591,
"density_atomic": 0.12251368290278207,
"volume": 228.54590064212468,
"volume_molar": 4.915484227813748,
"formula_full": "Zn1 H14 C9 O4",
"formula_reduced": "ZnH14C9O4",
"formula_anonymous": "AB4C9D14",
"energy_above_hull": 4.493741228571429,
"spacegroup": 1
},
{
"id": "jvasp-66683",
"created_at": "2022-09-04T14:36:06.508670Z",
"updated_at": "2022-09-04T14:36:06.508697Z",
"structure_string": "Ba4 Bi1 Pt1\n1.0\n-0.000000 4.852655 4.852655\n4.852655 -0.000000 4.852655\n4.852655 4.852655 -0.000000\nBa Bi Pt\n4 1 1\ndirect\n0.124228 0.625257 0.625257 Ba\n0.625257 0.625257 0.625257 Ba\n0.625257 0.124228 0.625257 Ba\n0.625257 0.625257 0.124228 Ba\n0.250000 0.250000 0.250000 Bi\n0.000000 0.000000 0.000000 Pt\n",
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],
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"formula_full": "Ba4 Bi1 Pt1",
"formula_reduced": "Ba4BiPt",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.4993465966666666,
"spacegroup": 216
},
{
"id": "jvasp-58617",
"created_at": "2022-09-04T14:37:29.681123Z",
"updated_at": "2022-09-04T14:37:29.681144Z",
"structure_string": "Ca2 Ni4 O10\n1.0\n3.658714 -0.000000 -0.000000\n-1.829356 5.647666 0.000000\n0.000000 -0.000000 11.059971\nCa Ni O\n2 4 10\ndirect\n0.918045 0.836091 0.750000 Ca\n0.081955 0.163911 0.250000 Ca\n0.228948 0.457899 0.597913 Ni\n0.771050 0.542103 0.402085 Ni\n0.771050 0.542103 0.097914 Ni\n0.228948 0.457899 0.902086 Ni\n0.702861 0.405724 0.250000 O\n0.297139 0.594278 0.750000 O\n0.217616 0.435231 0.071539 O\n0.782384 0.564771 0.928461 O\n0.782384 0.564771 0.571539 O\n0.217616 0.435231 0.428460 O\n0.077913 0.155826 0.633598 O\n0.922086 0.844174 0.366401 O\n0.077913 0.155826 0.866401 O\n0.922086 0.844174 0.133599 O\n",
"nsites": 16,
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"elements": [
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],
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"density": 3.4508127448516803,
"density_atomic": 0.0700113621410445,
"volume": 228.53433372381025,
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"formula_full": "Ca2 Ni4 O10",
"formula_reduced": "CaNi2O5",
"formula_anonymous": "AB2C5",
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"spacegroup": 63
},
{
"id": "jvasp-66116",
"created_at": "2022-09-04T14:36:10.632096Z",
"updated_at": "2022-09-04T14:36:10.632126Z",
"structure_string": "Ba4 Y1 Tc1\n1.0\n-0.000000 4.852485 4.852485\n4.852485 0.000000 4.852485\n4.852485 4.852485 -0.000000\nBa Y Tc\n4 1 1\ndirect\n0.128212 0.623930 0.623930 Ba\n0.623930 0.623930 0.623930 Ba\n0.623930 0.128212 0.623930 Ba\n0.623930 0.623930 0.128212 Ba\n0.000000 0.000000 0.000000 Y\n0.250000 0.250000 0.250000 Tc\n",
"nsites": 6,
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"elements": [
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"Y",
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],
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"density": 5.34971295929335,
"density_atomic": 0.026256005217174968,
"volume": 228.51915020473834,
"volume_molar": 22.936241481475285,
"formula_full": "Ba4 Y1 Tc1",
"formula_reduced": "Ba4YTc",
"formula_anonymous": "ABC4",
"energy_above_hull": 1.5607834716666666,
"spacegroup": 216
},
{
"id": "jvasp-119231",
"created_at": "2022-09-04T14:38:26.570996Z",
"updated_at": "2022-09-04T14:38:26.571017Z",
"structure_string": "Mg9 Mn2 N8\n1.0\n7.816005 -0.027339 2.464317\n1.199044 4.132771 0.000000\n0.028606 -0.008299 7.076869\nMg Mn N\n9 2 8\ndirect\n0.000000 0.500000 0.500000 Mg\n0.077792 0.961104 0.787376 Mg\n0.922208 0.038895 0.212625 Mg\n0.661571 0.669215 0.428294 Mg\n0.338430 0.330784 0.571707 Mg\n0.811452 0.594274 0.952917 Mg\n0.188548 0.405726 0.047083 Mg\n0.341500 0.829249 0.254446 Mg\n0.658501 0.170750 0.745554 Mg\n0.582582 0.208709 0.202827 Mn\n0.417418 0.791290 0.797173 Mn\n0.219576 0.890211 0.015959 N\n0.780425 0.109788 0.984041 N\n0.358065 0.820967 0.580531 N\n0.641935 0.179032 0.419470 N\n0.656062 0.671968 0.740231 N\n0.343939 0.328031 0.259769 N\n0.931551 0.534224 0.252694 N\n0.068450 0.465775 0.747307 N\n",
"nsites": 19,
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"elements": [
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],
"chemical_system": "Mg-Mn-N",
"density": 3.2022796510169647,
"density_atomic": 0.08314682142091513,
"volume": 228.51144127105084,
"volume_molar": 7.242779287393375,
"formula_full": "Mg9 Mn2 N8",
"formula_reduced": "Mg9(MnN4)2",
"formula_anonymous": "A2B8C9",
"energy_above_hull": 2.751096417513612,
"spacegroup": 12
},
{
"id": "jvasp-117313",
"created_at": "2022-09-04T14:38:26.481569Z",
"updated_at": "2022-09-04T14:38:26.481585Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n4.691479 -0.005244 -1.646688\n-1.951318 6.501052 -3.153540\n-0.052464 -0.076299 7.558280\nLi Mn Co O\n8 2 4 14\ndirect\n0.576235 0.219388 0.075929 Li\n0.001994 0.509342 0.503003 Li\n0.427825 0.777624 0.912968 Li\n0.852344 0.076255 0.359882 Li\n0.290565 0.359530 0.785197 Li\n0.710939 0.637419 0.222866 Li\n0.141047 0.919195 0.639714 Li\n0.569891 0.707446 0.569379 Li\n-0.006718 0.996660 0.991304 Mn\n0.291963 0.855120 0.291500 Mn\n0.713556 0.141446 0.713996 Co\n0.145987 0.430520 0.145519 Co\n0.429180 0.288048 0.429770 Co\n0.855197 0.573096 0.856210 Co\n0.143716 0.678526 0.375555 O\n0.119849 0.179957 0.898058 O\n0.543711 0.451176 0.317285 O\n0.001024 0.757946 0.768032 O\n0.404334 0.035070 0.182991 O\n0.829065 0.324375 0.616442 O\n0.267880 0.610184 0.046307 O\n0.691722 0.902411 0.461973 O\n0.024434 0.249097 0.244116 O\n0.448568 0.523374 0.676409 O\n0.877669 0.825018 0.100475 O\n0.305262 0.102697 0.529327 O\n0.742034 0.392088 0.955446 O\n0.600739 0.976992 0.830349 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.542684853449896,
"density_atomic": 0.12253277370441562,
"volume": 228.5102928261795,
"volume_molar": 4.914718387528826,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy_above_hull": 2.5534566815270936,
"spacegroup": 1
}
]
}