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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=volume_molar&page=199",
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"results": [
{
"id": "jvasp-112168",
"created_at": "2022-09-04T14:38:43.429035Z",
"updated_at": "2022-09-04T14:38:43.429067Z",
"structure_string": "Cd1 H4 C4 O4\n1.0\n3.676745 -0.134560 0.013331\n-0.826828 4.368357 -1.484192\n0.474636 -0.098655 7.573698\nCd H C O\n1 4 4 4\ndirect\n0.250570 0.744028 0.726473 Cd\n0.996450 0.033788 0.252633 H\n0.541338 0.904068 0.165660 H\n-0.040358 0.583985 0.287270 H\n0.504551 0.454255 0.200268 H\n0.588301 0.160611 0.458452 C\n0.728243 0.104294 0.258910 C\n0.772761 0.383756 0.194004 C\n0.912758 0.327486 0.994475 C\n0.372830 0.934758 0.490514 O\n0.685645 0.430661 0.583111 O\n0.815493 0.057462 0.869783 O\n0.128205 0.553392 0.962456 O\n",
"nsites": 13,
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"elements": [
"Cd",
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],
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"density": 3.153014546810126,
"density_atomic": 0.10803538717476595,
"volume": 120.33094285088504,
"volume_molar": 5.574229812550349,
"formula_full": "Cd1 H4 C4 O4",
"formula_reduced": "CdH4(CO)4",
"formula_anonymous": "AB4C4D4",
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{
"id": "jvasp-109433",
"created_at": "2022-09-04T14:38:19.734296Z",
"updated_at": "2022-09-04T14:38:19.734324Z",
"structure_string": "Li1 Fe3 O4\n1.0\n2.998843 -0.004593 -0.015829\n0.014917 4.859203 1.524025\n0.028071 0.033787 5.092199\nLi Fe O\n1 3 4\ndirect\n0.510478 0.499419 0.000127 Li\n0.010566 0.999426 0.000123 Fe\n0.510592 0.999430 0.500116 Fe\n0.010564 0.499429 0.500121 Fe\n0.010545 0.753614 0.745921 O\n0.510563 0.743977 0.244669 O\n0.510573 0.254879 0.755577 O\n0.010622 0.245230 0.254331 O\n",
"nsites": 8,
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"elements": [
"Li",
"Fe",
"O"
],
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"density": 5.347569810439801,
"density_atomic": 0.10803315128726684,
"volume": 74.05134354294178,
"volume_molar": 5.574345178533907,
"formula_full": "Li1 Fe3 O4",
"formula_reduced": "LiFe3O4",
"formula_anonymous": "AB3C4",
"energy_above_hull": 2.8267225625,
"spacegroup": 65
},
{
"id": "jvasp-47678",
"created_at": "2022-09-04T14:37:28.580801Z",
"updated_at": "2022-09-04T14:37:28.580816Z",
"structure_string": "Li1 V1 C2 O6\n1.0\n4.650949 -0.000000 0.000000\n-2.325475 1.342613 4.941213\n2.325475 -4.027840 0.000000\nLi V C O\n1 1 2 6\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 V\n0.246011 0.738035 0.246012 C\n0.753988 0.261965 0.753989 C\n0.038507 0.261955 0.482081 O\n0.517919 0.738044 0.258634 O\n0.258633 0.738044 0.961493 O\n0.741367 0.261955 0.038508 O\n0.482080 0.261955 0.741367 O\n0.961492 0.738044 0.517919 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Li",
"V",
"C",
"O"
],
"chemical_system": "C-Li-O-V",
"density": 3.19137923378317,
"density_atomic": 0.10803205487019894,
"volume": 92.56511886231407,
"volume_molar": 5.574401752549863,
"formula_full": "Li1 V1 C2 O6",
"formula_reduced": "LiV(CO3)2",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 3.59942352,
"spacegroup": 148
},
{
"id": "jvasp-49772",
"created_at": "2022-09-04T14:36:45.035046Z",
"updated_at": "2022-09-04T14:36:45.035067Z",
"structure_string": "Li1 Zn1 O2\n1.0\n1.493215 0.862108 4.793756\n-1.493215 0.862108 4.793756\n-0.000000 -1.724216 4.793756\nLi Zn O\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Zn\n0.253445 0.253445 0.253445 O\n0.746555 0.746555 0.746555 O\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Zn",
"O"
],
"chemical_system": "Li-O-Zn",
"density": 4.679779193169676,
"density_atomic": 0.10803109968385342,
"volume": 37.02637492079375,
"volume_molar": 5.574451040138845,
"formula_full": "Li1 Zn1 O2",
"formula_reduced": "LiZnO2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.6155143499999999,
"spacegroup": 166
},
{
"id": "jvasp-55386",
"created_at": "2022-09-04T14:38:35.110857Z",
"updated_at": "2022-09-04T14:38:35.110894Z",
"structure_string": "Tb1 Fe3 B4 O12\n1.0\n5.756319 -0.038206 -1.453704\n-1.857563 5.448498 -1.453704\n-0.027531 -0.038206 5.936978\nTb Fe B O\n1 3 4 12\ndirect\n0.000000 0.000000 0.000000 Tb\n0.000000 0.560089 0.439911 Fe\n0.439910 0.999999 0.560091 Fe\n0.560091 0.439910 0.000001 Fe\n0.061278 0.499999 0.938724 B\n0.500001 0.499999 0.500000 B\n0.938723 0.061275 0.500000 B\n0.500001 0.938724 0.061278 B\n0.500000 0.352018 0.647982 O\n0.647982 0.499999 0.352020 O\n0.352019 0.647981 0.500000 O\n0.499999 0.087268 0.912731 O\n0.780608 0.031350 0.631551 O\n0.968647 0.219392 0.368450 O\n0.368449 0.968647 0.219394 O\n0.631552 0.780607 0.031354 O\n0.031353 0.631551 0.780608 O\n0.219392 0.368447 0.968648 O\n0.087270 0.912731 0.500000 O\n0.912731 0.499999 0.087270 O\n",
"nsites": 20,
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"elements": [
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"Fe",
"B",
"O"
],
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"density": 5.037934856244574,
"density_atomic": 0.10802672883243135,
"volume": 185.13936519380823,
"volume_molar": 5.5746765870707895,
"formula_full": "Tb1 Fe3 B4 O12",
"formula_reduced": "TbFe3(BO3)4",
"formula_anonymous": "AB3C4D12",
"energy_above_hull": 3.591414861666667,
"spacegroup": 155
},
{
"id": "jvasp-108833",
"created_at": "2022-09-04T14:37:59.445118Z",
"updated_at": "2022-09-04T14:37:59.445134Z",
"structure_string": "Li1 Fe3 O4\n1.0\n5.093264 0.006986 0.000000\n-1.561594 4.847970 0.000000\n-0.000000 -0.000000 2.997893\nLi Fe O\n1 3 4\ndirect\n0.500000 0.500000 -0.000000 Li\n0.000000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.245773 0.245773 0.500000 O\n0.255451 0.744550 -0.000000 O\n0.744549 0.255451 -0.000000 O\n0.754227 0.754227 0.500000 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Li",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O",
"density": 5.347186484038989,
"density_atomic": 0.1080254072164984,
"volume": 74.05665209821291,
"volume_molar": 5.574744789372343,
"formula_full": "Li1 Fe3 O4",
"formula_reduced": "LiFe3O4",
"formula_anonymous": "AB3C4",
"energy_above_hull": 2.8267163125,
"spacegroup": 65
},
{
"id": "jvasp-19380",
"created_at": "2022-09-04T14:38:31.903219Z",
"updated_at": "2022-09-04T14:38:31.903252Z",
"structure_string": "Zn4 Ni4 O12\n1.0\n4.963038 0.000000 0.000000\n-0.000000 5.117766 0.000000\n0.000000 0.000000 7.289187\nZn Ni O\n4 4 12\ndirect\n0.982879 0.055670 0.250000 Zn\n0.482879 0.444330 0.750000 Zn\n0.517122 0.555670 0.250000 Zn\n0.017121 0.944331 0.750000 Zn\n0.500000 0.000000 0.000000 Ni\n0.000000 0.500000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.500000 0.000000 0.500000 Ni\n0.193061 0.198511 0.929448 O\n0.693061 0.301490 0.070553 O\n0.306939 0.698511 0.929448 O\n0.806939 0.801490 0.070553 O\n0.193061 0.198511 0.570553 O\n0.371685 0.937384 0.250000 O\n0.128315 0.437384 0.250000 O\n0.628315 0.062616 0.750000 O\n0.306939 0.698511 0.570553 O\n0.871685 0.562617 0.750000 O\n0.693061 0.301490 0.429447 O\n0.806939 0.801490 0.429447 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Zn",
"Ni",
"O"
],
"chemical_system": "Ni-O-Zn",
"density": 6.174252071375487,
"density_atomic": 0.1080246526577889,
"volume": 185.14292347097808,
"volume_molar": 5.574783729300688,
"formula_full": "Zn4 Ni4 O12",
"formula_reduced": "ZnNiO3",
"formula_anonymous": "ABC3",
"energy_above_hull": 1.21830866,
"spacegroup": 62
},
{
"id": "jvasp-101980",
"created_at": "2022-09-04T14:37:00.428186Z",
"updated_at": "2022-09-04T14:37:00.428217Z",
"structure_string": "H16 Pb2 C12 O8\n1.0\n4.290900 0.112344 0.392515\n1.449612 7.644517 1.746538\n0.030209 0.037943 10.788385\nH Pb C O\n16 2 12 8\ndirect\n0.321115 0.837530 0.317204 H\n0.871772 0.127373 0.699498 H\n0.869499 0.625721 0.700306 H\n0.779177 0.360064 0.660422 H\n0.781863 0.858467 0.660466 H\n0.296699 0.857749 0.550032 H\n0.369112 0.125333 0.593674 H\n0.367581 0.626044 0.593398 H\n0.295818 0.357048 0.550089 H\n0.822952 0.837199 0.424144 H\n0.894955 0.106207 0.467435 H\n0.893843 0.605495 0.467519 H\n0.411555 0.103162 0.357130 H\n0.408610 0.604786 0.357104 H\n0.318996 0.335845 0.318012 H\n0.821620 0.337922 0.423837 H\n0.093020 0.481858 0.009030 Pb\n0.097651 0.981384 0.008520 Pb\n0.674500 0.242469 0.681758 C\n0.467916 0.248828 0.802829 C\n0.466331 0.750473 0.802410 C\n0.487214 0.238108 0.568686 C\n0.487027 0.738315 0.568632 C\n0.674321 0.741868 0.681909 C\n0.724270 0.712639 0.215155 C\n0.703510 0.724926 0.448913 C\n0.516261 0.220749 0.335770 C\n0.516233 0.721357 0.335636 C\n0.722832 0.214315 0.214703 C\n0.703543 0.225137 0.448834 C\n0.550717 0.636152 0.905365 O\n0.979171 0.595435 0.217797 O\n0.980056 0.098964 0.216234 O\n0.639983 0.826896 0.112159 O\n0.635066 0.329035 0.112285 O\n0.211366 0.867623 0.799827 O\n0.210746 0.364209 0.801341 O\n0.555629 0.133986 0.905196 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
"H",
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"C",
"O"
],
"chemical_system": "C-H-O-Pb",
"density": 3.316836071739772,
"density_atomic": 0.10802370306431003,
"volume": 351.774646878911,
"volume_molar": 5.574832735010781,
"formula_full": "H16 Pb2 C12 O8",
"formula_reduced": "H8Pb(C3O2)2",
"formula_anonymous": "AB4C6D8",
"energy_above_hull": 4.394882358947368,
"spacegroup": 2
},
{
"id": "jvasp-44518",
"created_at": "2022-09-04T14:37:15.954640Z",
"updated_at": "2022-09-04T14:37:15.954665Z",
"structure_string": "Li5 Nb2 Fe5 O12\n1.0\n5.036491 -0.017115 0.011216\n-2.481048 -4.525033 -0.014256\n-1.936933 0.041881 -9.735011\nLi Nb Fe O\n5 2 5 12\ndirect\n0.684148 0.855872 0.492311 Li\n0.813625 0.137046 0.011345 Li\n0.157268 0.845568 0.001959 Li\n0.303322 0.121366 0.493687 Li\n0.933902 0.845351 0.252858 Li\n0.267368 0.501032 0.247751 Nb\n0.742296 0.465304 0.745765 Nb\n0.446800 0.879782 0.749843 Fe\n0.004749 0.503671 0.492523 Fe\n0.587467 0.184396 0.247333 Fe\n0.049427 0.173737 0.752332 Fe\n0.494057 0.493171 0.025013 Fe\n0.031542 0.803688 0.622848 O\n0.180973 0.148684 0.128501 O\n0.984003 0.195023 0.378314 O\n0.360061 0.493896 0.626406 O\n0.126546 0.503808 0.878399 O\n0.541380 0.840165 0.132088 O\n0.286114 0.811734 0.374980 O\n0.705439 0.179733 0.599184 O\n0.468357 0.181970 0.879175 O\n0.891210 0.504529 0.127991 O\n0.650132 0.513838 0.374341 O\n0.789818 0.816642 0.865051 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
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"O"
],
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"density": 5.169921496673629,
"density_atomic": 0.10802045214576869,
"volume": 222.18014758550623,
"volume_molar": 5.5750005118228865,
"formula_full": "Li5 Nb2 Fe5 O12",
"formula_reduced": "Li5Nb2Fe5O12",
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"spacegroup": 1
},
{
"id": "jvasp-112125",
"created_at": "2022-09-04T14:38:41.706789Z",
"updated_at": "2022-09-04T14:38:41.706806Z",
"structure_string": "H16 Pb2 C12 O8\n1.0\n4.290578 0.114077 0.391140\n1.446163 7.646215 1.750649\n0.032281 0.035410 10.787550\nH Pb C O\n16 2 12 8\ndirect\n0.321520 0.834320 0.316276 H\n0.872302 0.124590 0.698588 H\n0.873023 0.625132 0.698322 H\n0.782904 0.357293 0.658893 H\n0.781968 0.857813 0.658889 H\n0.298057 0.855420 0.548529 H\n0.370029 0.124008 0.592088 H\n0.370500 0.623768 0.592178 H\n0.298382 0.355656 0.548507 H\n0.824043 0.835747 0.422403 H\n0.896201 0.103860 0.466085 H\n0.896548 0.604095 0.466063 H\n0.411679 0.102180 0.355720 H\n0.412657 0.601641 0.355723 H\n0.322244 0.334883 0.316003 H\n0.824506 0.335508 0.422495 H\n0.098076 0.479679 0.007217 Pb\n0.096540 0.979824 0.007386 Pb\n0.676387 0.240344 0.680367 C\n0.468849 0.248215 0.801056 C\n0.469345 0.747647 0.801203 C\n0.489065 0.236419 0.567173 C\n0.489093 0.736346 0.567194 C\n0.676406 0.740533 0.680322 C\n0.725229 0.711833 0.213396 C\n0.705484 0.723156 0.447397 C\n0.518173 0.219137 0.334231 C\n0.518173 0.718938 0.334277 C\n0.725717 0.211252 0.213546 C\n0.705496 0.223087 0.447418 C\n0.555909 0.632964 0.903793 O\n0.981644 0.595866 0.215282 O\n0.981318 0.094639 0.215810 O\n0.638657 0.826504 0.110803 O\n0.640342 0.325777 0.110761 O\n0.212951 0.863628 0.799321 O\n0.213243 0.364823 0.798806 O\n0.554245 0.133678 0.903833 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
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],
"chemical_system": "C-H-O-Pb",
"density": 3.316710041730934,
"density_atomic": 0.10801959848152166,
"volume": 351.7880137880762,
"volume_molar": 5.575044570296358,
"formula_full": "H16 Pb2 C12 O8",
"formula_reduced": "H8Pb(C3O2)2",
"formula_anonymous": "AB4C6D8",
"energy_above_hull": 4.394882885263158,
"spacegroup": 2
},
{
"id": "jvasp-119521",
"created_at": "2022-09-04T14:38:49.944640Z",
"updated_at": "2022-09-04T14:38:49.944667Z",
"structure_string": "Li4 Cr2 Co6 O16\n1.0\n4.924623 -0.038350 2.889079\n1.687271 9.165518 2.880765\n-0.040400 -0.008436 5.709312\nLi Cr Co O\n4 2 6 16\ndirect\n0.560373 0.318664 0.560484 Li\n0.060362 0.818662 0.060558 Li\n0.937180 0.188270 0.937281 Li\n0.437171 0.688267 0.437301 Li\n0.252624 0.241740 0.252834 Cr\n0.752616 0.741742 0.752895 Cr\n0.000187 0.501060 0.498552 Co\n0.500151 0.001080 0.500169 Co\n0.998687 0.001119 0.500118 Co\n0.000157 0.501082 0.000113 Co\n0.498699 0.501121 0.000062 Co\n0.500176 0.001062 -0.001390 Co\n0.353389 0.381181 0.911993 O\n0.101898 0.617097 0.640434 O\n0.601910 0.117097 0.140484 O\n0.640546 0.617042 0.102110 O\n0.140563 0.117057 0.602094 O\n0.853369 0.881181 0.412066 O\n0.411987 0.881090 0.853464 O\n0.367584 0.897073 0.367687 O\n0.853422 0.881169 0.853440 O\n0.353430 0.381170 0.353378 O\n0.131343 0.606355 0.131107 O\n0.631332 0.106356 0.631169 O\n0.140602 0.117041 0.140301 O\n0.867598 0.397073 0.867630 O\n0.911999 0.381092 0.353405 O\n0.640636 0.617054 0.640257 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"Cr",
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"O"
],
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"density": 4.748957552425443,
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"volume": 259.22186066180575,
"volume_molar": 5.5752519034803605,
"formula_full": "Li4 Cr2 Co6 O16",
"formula_reduced": "Li2CrCo3O8",
"formula_anonymous": "AB2C3D8",
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"spacegroup": 160
},
{
"id": "jvasp-101981",
"created_at": "2022-09-04T14:37:02.063863Z",
"updated_at": "2022-09-04T14:37:02.063899Z",
"structure_string": "H16 Pb2 C12 O8\n1.0\n4.290954 0.110635 0.392233\n1.450933 7.645815 1.749500\n0.029888 0.036346 10.787396\nH Pb C O\n16 2 12 8\ndirect\n0.314605 0.832934 0.317396 H\n0.865447 0.123171 0.699685 H\n0.868259 0.625274 0.698645 H\n0.778384 0.355875 0.659656 H\n0.774833 0.857891 0.659622 H\n0.291814 0.854423 0.549342 H\n0.363543 0.123679 0.592676 H\n0.365331 0.622776 0.593048 H\n0.293083 0.355312 0.549234 H\n0.817505 0.835433 0.423004 H\n0.889781 0.102877 0.466816 H\n0.891019 0.603787 0.466716 H\n0.404445 0.102351 0.356401 H\n0.407985 0.600315 0.356451 H\n0.317469 0.335053 0.316353 H\n0.819365 0.334509 0.423377 H\n0.094343 0.478827 0.007704 Pb\n0.088532 0.979365 0.008355 Pb\n0.670536 0.239393 0.681170 C\n0.462370 0.248279 0.801603 C\n0.464341 0.746129 0.802164 C\n0.483216 0.235851 0.567879 C\n0.483302 0.735587 0.567969 C\n0.670649 0.740137 0.680993 C\n0.718525 0.712028 0.213903 C\n0.699533 0.722624 0.448087 C\n0.512343 0.218815 0.334880 C\n0.512193 0.718062 0.335066 C\n0.720518 0.209888 0.214453 C\n0.699667 0.222347 0.448172 C\n0.552559 0.631259 0.904468 O\n0.975990 0.596966 0.215260 O\n0.975004 0.092449 0.217215 O\n0.630350 0.826885 0.111586 O\n0.636748 0.324174 0.111413 O\n0.206850 0.861170 0.800825 O\n0.207878 0.365711 0.798860 O\n0.546152 0.133961 0.904627 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
"H",
"Pb",
"C",
"O"
],
"chemical_system": "C-H-O-Pb",
"density": 3.316186819761636,
"density_atomic": 0.10800255803290568,
"volume": 351.84351826576506,
"volume_molar": 5.575924190763338,
"formula_full": "H16 Pb2 C12 O8",
"formula_reduced": "H8Pb(C3O2)2",
"formula_anonymous": "AB4C6D8",
"energy_above_hull": 4.3948813063157885,
"spacegroup": 2
}
]
}