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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-energy_above_hull&page=1562",
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"results": [
{
"id": "jvasp-56686",
"created_at": "2022-09-04T14:37:54.441162Z",
"updated_at": "2022-09-04T14:37:54.441179Z",
"structure_string": "Tb4 Mo4 O16 F4\n1.0\n0.000000 5.235182 0.002834\n12.351005 0.000000 0.000000\n0.000000 -2.622575 -6.174311\nTb Mo O F\n4 4 16 4\ndirect\n0.638780 0.551344 0.299900 Tb\n0.361220 0.448657 0.700100 Tb\n0.638781 0.948657 0.799900 Tb\n0.361220 0.051343 0.200100 Tb\n0.076504 0.143830 0.628894 Mo\n0.076503 0.356170 0.128894 Mo\n0.923497 0.856171 0.371106 Mo\n0.923497 0.643830 0.871106 Mo\n0.306440 0.434173 0.038311 O\n0.238340 0.654297 0.092491 O\n0.189756 0.276953 0.706194 O\n0.693560 0.934173 0.461690 O\n0.995129 0.930559 0.164342 O\n0.995130 0.569441 0.664342 O\n0.238340 0.845704 0.592491 O\n0.693560 0.565827 0.961690 O\n0.810245 0.723048 0.293806 O\n0.761660 0.154297 0.407510 O\n0.189755 0.223048 0.206195 O\n0.810245 0.776953 0.793806 O\n0.306441 0.065827 0.538311 O\n0.761661 0.345704 0.907509 O\n0.004871 0.430559 0.335659 O\n0.004871 0.069441 0.835659 O\n0.451652 0.900276 0.036116 F\n0.548348 0.400276 0.463884 F\n0.548349 0.099724 0.963884 F\n0.451653 0.599724 0.536116 F\n",
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"formula_full": "Tb4 Mo4 O16 F4",
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{
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"structure_string": "Ba3 Ca1 Ir2 O9\n1.0\n5.874755 0.000000 -0.000000\n-2.937377 5.087686 0.000000\n0.000000 0.000000 7.211911\nBa Ca Ir O\n3 1 2 9\ndirect\n0.333333 0.666667 0.664016 Ba\n0.000000 0.000000 0.000000 Ba\n0.666666 0.333333 0.335984 Ba\n0.000000 0.000000 0.500000 Ca\n0.333333 0.666667 0.157781 Ir\n0.666666 0.333333 0.842219 Ir\n0.821722 0.178277 0.684878 O\n0.821722 0.643446 0.684878 O\n0.356554 0.178277 0.684878 O\n0.643445 0.821724 0.315122 O\n0.178277 0.356554 0.315122 O\n0.178277 0.821724 0.315122 O\n0.500000 0.000000 0.000000 O\n-0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 15,
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"density": 7.553196532619438,
"density_atomic": 0.06958743699017303,
"volume": 215.5561499142189,
"volume_molar": 8.654063176447254,
"formula_full": "Ba3 Ca1 Ir2 O9",
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"formula_anonymous": "AB2C3D9",
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"spacegroup": 164
},
{
"id": "jvasp-105402",
"created_at": "2022-09-04T14:37:02.911053Z",
"updated_at": "2022-09-04T14:37:02.911072Z",
"structure_string": "Sr2 Ti1 Ru1 O6\n1.0\n3.920380 -0.000000 0.000000\n0.000000 3.920380 0.000000\n-0.000000 -0.000000 7.917470\nSr Ti Ru O\n2 1 1 6\ndirect\n0.500000 0.500000 0.745704 Sr\n0.500000 0.500000 0.254296 Sr\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ru\n0.000000 0.000000 0.745954 O\n0.000000 0.000000 0.254046 O\n0.500000 0.000000 0.500000 O\n0.500000 0.000000 -0.000000 O\n-0.000000 0.500000 0.500000 O\n-0.000000 0.500000 -0.000000 O\n",
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"elements": [
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"density_atomic": 0.08217831716913303,
"volume": 121.68659987790669,
"volume_molar": 7.32813833070553,
"formula_full": "Sr2 Ti1 Ru1 O6",
"formula_reduced": "Sr2TiRuO6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 123
},
{
"id": "jvasp-1240",
"created_at": "2022-09-04T14:37:01.943094Z",
"updated_at": "2022-09-04T14:37:01.943109Z",
"structure_string": "Li2 Nb2 O6\n1.0\n4.593678 0.012360 3.134673\n1.662398 4.282344 3.134673\n0.018004 0.012360 5.561272\nLi Nb O\n2 2 6\ndirect\n0.281433 0.281433 0.281433 Li\n0.781433 0.781432 0.781432 Li\n0.000245 0.000245 0.000245 Nb\n0.500245 0.500244 0.500244 Nb\n0.103766 0.368651 0.719504 O\n0.719504 0.103766 0.368651 O\n0.368652 0.719504 0.103766 O\n0.868652 0.603766 0.219504 O\n0.219505 0.868650 0.603766 O\n0.603766 0.219504 0.868651 O\n",
"nsites": 10,
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"elements": [
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"density": 4.507506209410453,
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"volume": 108.93090325714516,
"volume_molar": 6.559972325284706,
"formula_full": "Li2 Nb2 O6",
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"formula_anonymous": "ABC3",
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"spacegroup": 161
},
{
"id": "jvasp-34279",
"created_at": "2022-09-04T14:36:34.493343Z",
"updated_at": "2022-09-04T14:36:34.493369Z",
"structure_string": "Li2 Nb2 O6\n1.0\n4.622421 0.047775 3.091668\n1.676378 4.307977 3.092005\n0.069067 0.047981 5.560709\nLi Nb O\n2 2 6\ndirect\n0.786658 0.786670 0.786838 Li\n0.286688 0.286833 0.286648 Li\n0.005436 0.005514 0.005550 Nb\n0.505446 0.505566 0.505491 Nb\n0.873848 0.609094 0.224650 O\n0.224838 0.873904 0.608995 O\n0.109098 0.373843 0.724777 O\n0.373852 0.724626 0.109102 O\n0.724834 0.108996 0.373906 O\n0.609106 0.224751 0.873849 O\n",
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"density": 4.507136501060097,
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"volume": 108.93983856774348,
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"formula_full": "Li2 Nb2 O6",
"formula_reduced": "LiNbO3",
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"spacegroup": 161
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{
"id": "jvasp-76979",
"created_at": "2022-09-04T14:38:10.640097Z",
"updated_at": "2022-09-04T14:38:10.640123Z",
"structure_string": "Li1 P1 Rh2\n1.0\n-9.036738 -0.018333 -5.247304\n-5.704372 -0.921117 -0.589697\n-4.489672 2.514618 -2.693633\nLi P Rh\n1 1 2\ndirect\n0.000001 0.999997 0.999996 Li\n0.500000 0.999998 0.999998 P\n0.707183 -0.000066 -0.000066 Rh\n0.292813 0.000073 0.000073 Rh\n",
"nsites": 4,
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"elements": [
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"density": 6.593542097600608,
"density_atomic": 0.06516707681063029,
"volume": 61.38068785291142,
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"spacegroup": 71
},
{
"id": "jvasp-54886",
"created_at": "2022-09-04T14:37:14.623342Z",
"updated_at": "2022-09-04T14:37:14.623366Z",
"structure_string": "Ca6 Ga4 N8\n1.0\n5.580658 -0.007782 0.081648\n0.072894 6.580313 1.621912\n-0.011724 -0.007525 6.777628\nCa Ga N\n6 4 8\ndirect\n0.544829 0.749420 0.018494 Ca\n0.044830 0.018494 0.749421 Ca\n0.250000 0.601992 0.398008 Ca\n0.455171 0.250580 0.981506 Ca\n0.750000 0.398008 0.601992 Ca\n0.955170 0.981506 0.250580 Ca\n0.096462 0.583309 0.822096 Ga\n0.596462 0.822097 0.583309 Ga\n0.903538 0.416691 0.177904 Ga\n0.403538 0.177904 0.416691 Ga\n0.018265 0.709359 0.056842 N\n0.434923 0.574416 0.739778 N\n0.518266 0.056843 0.709359 N\n0.934923 0.739778 0.574416 N\n0.565077 0.425585 0.260222 N\n0.981736 0.290642 0.943158 N\n0.065077 0.260223 0.425585 N\n0.481735 0.943158 0.290641 N\n",
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"elements": [
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],
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"density": 4.211304399429108,
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"volume": 248.96964230956098,
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"formula_full": "Ca6 Ga4 N8",
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"formula_anonymous": "A2B3C4",
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{
"id": "jvasp-15822",
"created_at": "2022-09-04T14:35:56.686644Z",
"updated_at": "2022-09-04T14:35:56.686672Z",
"structure_string": "Sn2 P6\n1.0\n5.593711 0.032338 0.628381\n0.565327 5.565164 0.628381\n0.035581 0.032338 5.628783\nSn P\n2 6\ndirect\n0.744201 0.744200 0.744200 Sn\n0.255800 0.255800 0.255799 Sn\n0.202020 0.202020 0.743173 P\n0.202020 0.743173 0.202019 P\n0.797980 0.256827 0.797979 P\n0.797981 0.797980 0.256826 P\n0.256827 0.797980 0.797980 P\n0.743173 0.202020 0.202019 P\n",
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"elements": [
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"volume": 174.8947715071322,
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"formula_full": "Sn2 P6",
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},
{
"id": "jvasp-116812",
"created_at": "2022-09-04T14:38:45.796182Z",
"updated_at": "2022-09-04T14:38:45.796202Z",
"structure_string": "Fe4 O6 F2\n1.0\n4.462111 0.040751 0.000000\n-0.290141 4.452855 0.000000\n-0.000000 -0.000000 5.751770\nFe O F\n4 6 2\ndirect\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.527687 0.472313 0.250000 Fe\n0.472313 0.527686 0.750000 Fe\n0.191334 0.808665 0.750000 O\n0.304017 0.304017 0.500000 O\n0.304017 0.304017 -0.000000 O\n0.695983 0.695982 -0.000000 O\n0.695983 0.695982 0.500000 O\n0.808666 0.191334 0.250000 O\n0.224368 0.775631 0.250000 F\n0.775632 0.224367 0.750000 F\n",
"nsites": 12,
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],
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"volume": 114.35069096713565,
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"formula_full": "Fe4 O6 F2",
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"formula_anonymous": "AB2C3",
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"spacegroup": 63
},
{
"id": "jvasp-69154",
"created_at": "2022-09-04T14:36:12.793541Z",
"updated_at": "2022-09-04T14:36:12.793558Z",
"structure_string": "Ba1 Si2 P1\n1.0\n-2.152061 2.152061 5.267382\n2.152061 -2.152061 5.267382\n2.152061 2.152061 -5.267382\nBa Si P\n1 2 1\ndirect\n0.250000 0.750000 0.500000 Ba\n0.000000 0.000000 0.000000 Si\n0.500000 0.500000 0.000000 Si\n0.750000 0.250000 0.500000 P\n",
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"formula_full": "Ba1 Si2 P1",
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"spacegroup": 139
},
{
"id": "jvasp-17766",
"created_at": "2022-09-04T14:37:28.711352Z",
"updated_at": "2022-09-04T14:37:28.711374Z",
"structure_string": "Zr2 Cu2 Si2 P2\n1.0\n3.607653 0.000000 0.000000\n0.000000 3.607653 0.000000\n0.000000 -0.000000 9.560187\nZr Cu Si P\n2 2 2 2\ndirect\n0.500000 0.000000 0.771349 Zr\n0.000000 0.500000 0.228651 Zr\n0.000000 0.000000 0.500000 Cu\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Si\n0.500000 0.500000 0.000000 Si\n0.500000 0.000000 0.327338 P\n0.000000 0.500000 0.672663 P\n",
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"formula_full": "Zr2 Cu2 Si2 P2",
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},
{
"id": "jvasp-22909",
"created_at": "2022-09-04T14:38:20.311624Z",
"updated_at": "2022-09-04T14:38:20.311649Z",
"structure_string": "Ba6 Ca2 Ir4 O18\n1.0\n5.940578 -0.002137 -0.038606\n-2.968083 5.145966 -0.038606\n0.049977 0.086483 14.669669\nBa Ca Ir O\n6 2 4 18\ndirect\n0.334599 0.667985 0.088251 Ba\n0.332016 0.665402 0.411748 Ba\n0.999831 0.000168 0.250000 Ba\n0.000170 0.999831 0.750000 Ba\n0.667985 0.334597 0.588251 Ba\n0.665403 0.332014 0.911748 Ba\n0.000000 0.000000 0.000000 Ca\n0.000000 -0.000000 0.500000 Ca\n0.336097 0.669332 0.663211 Ir\n0.663904 0.330668 0.336788 Ir\n0.669332 0.336096 0.163211 Ir\n0.330669 0.663904 0.836788 Ir\n0.981192 0.490772 0.251871 O\n0.509228 0.018809 0.248129 O\n0.018810 0.509228 0.748129 O\n0.351151 0.172985 0.410032 O\n0.490730 0.509270 0.750000 O\n0.173134 0.816560 0.911899 O\n0.183441 0.826867 0.588100 O\n0.826867 0.183439 0.088100 O\n0.816561 0.173133 0.411899 O\n0.637811 0.816348 0.913932 O\n0.183653 0.362190 0.586068 O\n0.362190 0.183652 0.086068 O\n0.816349 0.637810 0.413932 O\n0.172985 0.351151 0.910032 O\n0.648850 0.827015 0.589967 O\n0.827016 0.648849 0.089967 O\n0.509271 0.490729 0.250000 O\n0.490773 0.981191 0.751871 O\n",
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],
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"density_atomic": 0.06690475938587699,
"volume": 448.3985933941306,
"volume_molar": 9.001064820018202,
"formula_full": "Ba6 Ca2 Ir4 O18",
"formula_reduced": "Ba3CaIr2O9",
"formula_anonymous": "AB2C3D9",
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"spacegroup": 194
}
]
}