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{
"id": "jvasp-9466",
"created_at": "2022-09-04T14:38:13.796451Z",
"updated_at": "2022-09-04T14:38:13.796474Z",
"structure_string": "Ba2 Tl1 Ni2 O7\n1.0\n0.000000 3.645629 -0.000484\n3.645637 0.000000 0.000000\n0.000000 -0.001569 -13.242121\nBa Tl Ni O\n2 1 2 7\ndirect\n0.000002 0.000000 0.283577 Ba\n-0.000015 0.000000 0.716426 Ba\n0.499985 0.500000 0.500004 Tl\n0.500012 0.500000 0.094501 Ni\n0.500026 0.500000 0.905507 Ni\n-0.000002 0.000000 0.500002 O\n0.500010 0.000000 0.119527 O\n0.000014 0.500000 0.119506 O\n0.499968 0.000000 0.880499 O\n0.000009 0.500000 0.880478 O\n0.500001 0.500000 0.341691 O\n0.499985 0.500000 0.658315 O\n",
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{
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"structure_string": "K6 Nd2 V4 O16\n1.0\n5.934201 -0.000000 0.000000\n0.000000 7.528215 0.108744\n-0.000000 -0.027621 9.940754\nK Nd V O\n6 2 4 16\ndirect\n0.250000 0.133670 0.087883 K\n0.750000 0.866329 0.912116 K\n0.250000 0.684408 0.420407 K\n0.750000 0.315591 0.579592 K\n0.250000 0.994528 0.690869 K\n0.750000 0.005472 0.309130 K\n0.750000 0.507651 0.206939 Nd\n0.250000 0.492349 0.793061 Nd\n0.750000 0.304052 0.923123 V\n0.250000 0.695947 0.076877 V\n0.750000 0.743114 0.586915 V\n0.250000 0.256885 0.413084 V\n0.250000 0.472331 0.044673 O\n0.750000 0.527669 0.955326 O\n0.510444 0.246188 0.833765 O\n0.010444 0.753811 0.166234 O\n0.489556 0.753811 0.166234 O\n0.989556 0.246188 0.833765 O\n0.750000 0.968250 0.592543 O\n0.489082 0.337865 0.331351 O\n0.750000 0.671236 0.421477 O\n0.250000 0.328763 0.578522 O\n0.510918 0.662134 0.668648 O\n0.010918 0.337865 0.331351 O\n0.750000 0.206091 0.081319 O\n0.989081 0.662134 0.668648 O\n0.250000 0.031749 0.407457 O\n0.250000 0.793908 0.918680 O\n",
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"formula_full": "K6 Nd2 V4 O16",
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{
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"updated_at": "2022-09-04T14:38:28.468856Z",
"structure_string": "Er3 Mn3 Ga2 Ge1\n1.0\n6.976110 -0.000000 0.000000\n-3.488055 6.041489 0.000000\n-0.000000 -0.000000 3.970082\nEr Mn Ga Ge\n3 3 2 1\ndirect\n0.000000 0.411705 0.500000 Er\n0.588296 0.588295 0.500000 Er\n0.411705 0.000000 0.500000 Er\n0.000001 0.773177 -0.000000 Mn\n0.226823 0.226823 -0.000000 Mn\n0.773177 0.000000 -0.000000 Mn\n0.333334 0.666667 -0.000000 Ga\n0.666667 0.333333 -0.000000 Ga\n0.000000 0.000000 0.500000 Ge\n",
"nsites": 9,
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"elements": [
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],
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"density": 8.720103441113453,
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"volume": 167.32344053585618,
"volume_molar": 11.196059015049064,
"formula_full": "Er3 Mn3 Ga2 Ge1",
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"formula_anonymous": "AB2C3D3",
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"spacegroup": 189
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{
"id": "jvasp-109131",
"created_at": "2022-09-04T14:38:20.101921Z",
"updated_at": "2022-09-04T14:38:20.101943Z",
"structure_string": "Yb1 Ga1 Co1 O4\n1.0\n3.375458 0.021935 7.771981\n1.632530 2.954496 7.771981\n0.036907 0.021935 8.473255\nYb Ga Co O\n1 1 1 4\ndirect\n0.998487 0.998492 0.998483 Yb\n0.784918 0.784923 0.784915 Ga\n0.213786 0.213787 0.213785 Co\n0.711941 0.711945 0.711938 O\n0.284169 0.284170 0.284168 O\n0.868344 0.868349 0.868341 O\n0.133551 0.133551 0.133550 O\n",
"nsites": 7,
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"density": 7.31095261510292,
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"formula_full": "Yb1 Ga1 Co1 O4",
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"formula_anonymous": "ABCD4",
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"spacegroup": 160
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{
"id": "jvasp-44354",
"created_at": "2022-09-04T14:38:09.992866Z",
"updated_at": "2022-09-04T14:38:09.992891Z",
"structure_string": "Li4 V1 Ga3 O8\n1.0\n5.036008 0.001175 -0.001129\n-0.002818 5.491368 0.000402\n-0.007661 -0.001606 6.401725\nLi V Ga O\n4 1 3 8\ndirect\n0.502270 0.918007 0.374801 Li\n0.004878 0.579878 0.876325 Li\n0.502603 0.416619 0.125582 Li\n0.004717 0.083838 0.624147 Li\n0.503723 0.913408 0.871914 V\n0.999249 0.585607 0.373463 Ga\n0.499659 0.415139 0.622637 Ga\n0.998590 0.085889 0.129364 Ga\n0.121270 0.929158 0.887564 O\n0.110994 0.910297 0.365941 O\n0.610573 0.581760 0.864180 O\n0.626173 0.575247 0.384063 O\n0.126492 0.429011 0.613860 O\n0.110733 0.410805 0.136706 O\n0.611162 0.091085 0.630861 O\n0.624516 0.074253 0.118582 O\n",
"nsites": 16,
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"elements": [
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],
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"density_atomic": 0.09037661376203135,
"volume": 177.03694942730698,
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"formula_full": "Li4 V1 Ga3 O8",
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"formula_anonymous": "AB3C4D8",
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"spacegroup": 1
},
{
"id": "jvasp-10199",
"created_at": "2022-09-04T14:38:08.422620Z",
"updated_at": "2022-09-04T14:38:08.422645Z",
"structure_string": "Sr1 Sn1 B2 O6\n1.0\n4.576821 -0.009634 4.342681\n1.859872 4.181897 4.342681\n-0.014863 -0.009634 6.309196\nSr Sn B O\n1 1 2 6\ndirect\n0.000000 0.000000 0.000000 Sr\n0.499999 0.500001 0.500000 Sn\n0.764104 0.764107 0.764105 B\n0.235894 0.235895 0.235895 B\n0.716926 0.508594 0.057045 O\n0.057045 0.716928 0.508593 O\n0.491406 0.942956 0.283073 O\n0.283073 0.491409 0.942954 O\n0.942954 0.283075 0.491406 O\n0.508593 0.057047 0.716926 O\n",
"nsites": 10,
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"elements": [
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],
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"density": 4.436382231030436,
"density_atomic": 0.08247152407500942,
"volume": 121.25397356431547,
"volume_molar": 7.302084965136267,
"formula_full": "Sr1 Sn1 B2 O6",
"formula_reduced": "SrSn(BO3)2",
"formula_anonymous": "ABC2D6",
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"spacegroup": 148
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{
"id": "jvasp-18077",
"created_at": "2022-09-04T14:38:08.197483Z",
"updated_at": "2022-09-04T14:38:08.197516Z",
"structure_string": "Pr1 Cr2 Si2 C1\n1.0\n4.004877 0.000000 0.000000\n0.000000 4.004877 0.000000\n0.000000 0.000000 5.417493\nPr Cr Si C\n1 2 2 1\ndirect\n0.000000 0.000000 0.000000 Pr\n0.000000 0.500000 0.500000 Cr\n0.500000 0.000000 0.500000 Cr\n0.500000 0.500000 0.765332 Si\n0.500000 0.500000 0.234667 Si\n0.000000 0.000000 0.500000 C\n",
"nsites": 6,
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"elements": [
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"C"
],
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"density_atomic": 0.06905172414200972,
"volume": 86.89138576265785,
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"formula_full": "Pr1 Cr2 Si2 C1",
"formula_reduced": "PrCr2Si2C",
"formula_anonymous": "ABC2D2",
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"spacegroup": 123
},
{
"id": "jvasp-34694",
"created_at": "2022-09-04T14:38:13.826547Z",
"updated_at": "2022-09-04T14:38:13.826558Z",
"structure_string": "Li3 Zn2 Sb1 O6\n1.0\n5.131553 -0.005100 -0.916133\n-1.399062 4.370886 -2.613040\n0.005926 -0.002362 5.281095\nLi Zn Sb O\n3 2 1 6\ndirect\n0.500001 0.170882 0.829118 Li\n0.500000 0.829119 0.170882 Li\n0.500000 0.500001 0.500000 Li\n0.000001 0.333539 0.666462 Zn\n0.000001 0.666463 0.333538 Zn\n0.000000 0.000000 0.000000 Sb\n0.761464 0.921795 0.606442 O\n0.230428 0.763452 0.763451 O\n0.238537 0.078206 0.393558 O\n0.761464 0.606443 0.921794 O\n0.769573 0.236549 0.236549 O\n0.238537 0.393559 0.078206 O\n",
"nsites": 12,
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],
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"density_atomic": 0.10134844551365768,
"volume": 118.40339473566848,
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"formula_full": "Li3 Zn2 Sb1 O6",
"formula_reduced": "Li3Zn2SbO6",
"formula_anonymous": "AB2C3D6",
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"spacegroup": 12
},
{
"id": "jvasp-11822",
"created_at": "2022-09-04T14:38:13.831474Z",
"updated_at": "2022-09-04T14:38:13.831504Z",
"structure_string": "Ba1 La1 Mn2 O6\n1.0\n3.923263 0.000000 -0.000000\n0.000000 3.923263 -0.000000\n0.000000 -0.000000 7.835811\nBa La Mn O\n1 1 2 6\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 La\n0.500000 0.500000 0.747771 Mn\n0.500000 0.500000 0.252229 Mn\n0.000000 0.500000 0.730175 O\n0.500000 0.000000 0.730175 O\n0.000000 0.500000 0.269825 O\n0.500000 0.000000 0.269825 O\n0.500000 0.500000 0.000000 O\n0.500000 0.500000 0.500000 O\n",
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],
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"density_atomic": 0.08291272765820312,
"volume": 120.60874466974109,
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"formula_full": "Ba1 La1 Mn2 O6",
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"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.675538645275862,
"spacegroup": 123
},
{
"id": "jvasp-110098",
"created_at": "2022-09-04T14:38:19.787210Z",
"updated_at": "2022-09-04T14:38:19.787241Z",
"structure_string": "K1 Tl2 Ga1 F6\n1.0\n5.408368 -0.000000 3.122522\n1.802789 5.099058 3.122522\n-0.000000 -0.000000 6.245045\nK Tl Ga F\n1 2 1 6\ndirect\n0.500000 0.500000 0.499999 K\n0.250000 0.250000 0.249999 Tl\n0.750000 0.750000 0.749998 Tl\n0.000000 0.000000 0.000000 Ga\n0.782639 0.217362 0.217361 F\n0.217362 0.782639 0.782637 F\n0.217362 0.782639 0.217361 F\n0.782639 0.217362 0.782637 F\n0.217362 0.217362 0.782637 F\n0.782639 0.782639 0.217361 F\n",
"nsites": 10,
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"elements": [
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"density_atomic": 0.05806417254548909,
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"formula_full": "K1 Tl2 Ga1 F6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"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
},
{
"id": "jvasp-46674",
"created_at": "2022-09-04T14:38:09.140117Z",
"updated_at": "2022-09-04T14:38:09.140139Z",
"structure_string": "Li8 Mn2 O6 F2\n1.0\n4.056123 3.470151 0.000000\n-4.056123 3.470151 0.000000\n0.000000 0.000000 6.386150\nLi Mn O F\n8 2 6 2\ndirect\n0.168136 0.846363 0.497721 Li\n0.153637 0.831864 0.997721 Li\n0.574045 0.879395 0.240347 Li\n0.120605 0.425954 0.740347 Li\n0.879395 0.574045 0.240347 Li\n0.425954 0.120605 0.740347 Li\n0.831864 0.153637 0.997721 Li\n0.846363 0.168136 0.497721 Li\n0.634338 0.634338 0.779221 Mn\n0.365662 0.365662 0.279221 Mn\n0.331041 0.759011 0.752327 O\n0.240989 0.668959 0.252327 O\n0.783130 0.783130 0.013200 O\n0.216869 0.216869 0.513200 O\n0.668959 0.240989 0.252327 O\n0.759011 0.331041 0.752327 O\n0.208517 0.208517 0.976787 F\n0.791482 0.791482 0.476787 F\n",
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"elements": [
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],
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"density": 2.765466306476859,
"density_atomic": 0.10012531718610805,
"volume": 179.77471139035174,
"volume_molar": 6.0146034282281855,
"formula_full": "Li8 Mn2 O6 F2",
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"formula_anonymous": "ABC3D4",
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"spacegroup": 36
}
]
}