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{
"id": "jvasp-112662",
"created_at": "2022-09-04T14:38:42.811471Z",
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"structure_string": "Na2 Dy2 Ti4 O12\n1.0\n5.304334 -0.000000 0.000000\n0.000000 5.517496 0.000000\n-0.000000 -0.000000 7.598559\nNa Dy Ti O\n2 2 4 12\ndirect\n0.495316 0.715188 0.500000 Na\n0.995316 0.284813 -0.000000 Na\n0.015917 0.178714 0.500000 Dy\n0.515916 0.821287 -0.000000 Dy\n0.512142 0.265210 0.752505 Ti\n0.012142 0.734790 0.252505 Ti\n0.512142 0.265210 0.247495 Ti\n0.012142 0.734790 0.747495 Ti\n0.689871 0.556360 0.197954 O\n0.782629 0.039794 0.790538 O\n0.689871 0.556360 0.802046 O\n0.782629 0.039794 0.209463 O\n0.282630 0.960207 0.290538 O\n0.599228 0.276468 0.500000 O\n0.420251 0.227111 -0.000000 O\n0.099229 0.723533 -0.000000 O\n0.189871 0.443641 0.302046 O\n0.920250 0.772890 0.500000 O\n0.189871 0.443641 0.697954 O\n0.282630 0.960207 0.709463 O\n",
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{
"id": "jvasp-109478",
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"updated_at": "2022-09-04T14:38:27.492044Z",
"structure_string": "Rb2 Tb1 Au1 Cl6\n1.0\n6.529613 -0.000000 3.769874\n2.176538 6.156178 3.769874\n-0.000000 -0.000000 7.539747\nTb Rb Au Cl\n1 2 1 6\ndirect\n0.000000 0.000000 0.000000 Tb\n0.750000 0.750000 0.749999 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Au\n0.753687 0.246312 0.246312 Cl\n0.246312 0.246312 0.753688 Cl\n0.246312 0.753688 0.753687 Cl\n0.246312 0.753688 0.246312 Cl\n0.753687 0.246312 0.753688 Cl\n0.753688 0.753688 0.246312 Cl\n",
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{
"id": "jvasp-27046",
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"updated_at": "2022-09-04T14:38:27.683906Z",
"structure_string": "Na2 Fe2 Si4 O12\n1.0\n5.132271 -0.001120 1.179336\n1.329405 6.249838 0.652616\n0.002101 -0.005046 6.422911\nNa Fe Si O\n2 2 4 12\ndirect\n0.249998 0.701097 0.298902 Na\n0.749999 0.298901 0.701098 Na\n0.250000 0.086150 0.913850 Fe\n0.749999 0.913850 0.086151 Fe\n0.271419 0.198723 0.387211 Si\n0.728581 0.801276 0.612789 Si\n0.771418 0.387211 0.198725 Si\n0.228582 0.612790 0.801275 Si\n0.132351 0.809612 0.969198 O\n0.367648 0.030803 0.190389 O\n0.497780 0.343127 0.367217 O\n0.693556 0.626652 0.096009 O\n0.806441 0.903992 0.373349 O\n0.306444 0.373346 0.903992 O\n0.193557 0.096008 0.626651 O\n0.997778 0.367217 0.343126 O\n0.502220 0.656875 0.632783 O\n0.002222 0.632781 0.656874 O\n0.867647 0.190388 0.030804 O\n0.632351 0.969197 0.809612 O\n",
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"formula_full": "Na2 Fe2 Si4 O12",
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},
{
"id": "jvasp-59692",
"created_at": "2022-09-04T14:38:30.855100Z",
"updated_at": "2022-09-04T14:38:30.855123Z",
"structure_string": "Ba2 La1 Re1 O6\n1.0\n5.308853 -0.000000 3.065068\n1.769618 5.005235 3.065068\n-0.000000 0.000000 6.130136\nBa La Re O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750001 0.750001 Ba\n0.500000 0.500000 0.500001 La\n0.000000 0.000000 0.000000 Re\n0.228344 0.771657 0.771657 O\n0.228344 0.771657 0.228344 O\n0.771656 0.228344 0.771657 O\n0.228344 0.228344 0.771657 O\n0.771656 0.228344 0.228345 O\n0.771656 0.771657 0.228344 O\n",
"nsites": 10,
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{
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"created_at": "2022-09-04T14:38:41.947398Z",
"updated_at": "2022-09-04T14:38:41.947424Z",
"structure_string": "Li3 V3 C6 O18\n1.0\n7.929862 0.000000 0.000000\n-3.964931 6.867462 0.000000\n-0.000000 -0.000000 5.218913\nLi V C O\n3 3 6 18\ndirect\n0.000000 0.333298 -0.000000 Li\n0.666702 0.666702 -0.000000 Li\n0.333298 -0.000000 -0.000000 Li\n0.000000 0.666647 0.500000 V\n0.333353 0.333353 0.500000 V\n0.666647 -0.000000 0.500000 V\n0.666667 0.333333 0.739657 C\n0.666667 0.333333 0.260275 C\n0.000000 0.000000 0.260323 C\n0.333333 0.666666 0.260342 C\n0.333333 0.666666 0.739724 C\n0.000000 0.000000 0.739677 C\n0.477679 0.244411 0.261827 O\n0.755589 0.233268 0.261827 O\n0.766732 0.522321 0.261827 O\n0.577759 0.144352 0.738116 O\n0.911093 0.811017 0.738130 O\n0.811017 0.911093 0.261869 O\n0.566593 0.422241 0.738116 O\n0.422241 0.566593 0.261884 O\n0.144352 0.577759 0.261884 O\n0.522321 0.766732 0.738172 O\n0.244411 0.477679 0.738172 O\n0.433407 0.855648 0.261884 O\n0.100076 0.188983 0.261869 O\n0.855648 0.433407 0.738116 O\n0.233268 0.755589 0.738172 O\n0.088907 0.899924 0.261869 O\n0.188983 0.100076 0.738130 O\n0.899924 0.088907 0.738130 O\n",
"nsites": 30,
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],
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"density_atomic": 0.10555511980573944,
"volume": 284.2116995860658,
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"formula_full": "Li3 V3 C6 O18",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 149
},
{
"id": "jvasp-38128",
"created_at": "2022-09-04T14:38:31.489478Z",
"updated_at": "2022-09-04T14:38:31.489498Z",
"structure_string": "K2 Br1 Cl6 F1\n1.0\n0.000000 4.999601 4.999601\n4.999601 0.000000 4.999601\n4.999601 4.999601 -0.000000\nK Br Cl F\n2 1 6 1\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.000000 0.000000 0.000000 Br\n0.246880 0.753120 0.753120 Cl\n0.246880 0.753120 0.246880 Cl\n0.753120 0.246880 0.753120 Cl\n0.753120 0.753120 0.246880 Cl\n0.246880 0.246880 0.753120 Cl\n0.753120 0.246880 0.246880 Cl\n0.500000 0.500000 0.500000 F\n",
"nsites": 10,
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],
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"density": 2.5898454100699175,
"density_atomic": 0.04000957752853289,
"volume": 249.94015477590298,
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"formula_full": "K2 Br1 Cl6 F1",
"formula_reduced": "K2BrCl6F",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-109237",
"created_at": "2022-09-04T14:38:27.961464Z",
"updated_at": "2022-09-04T14:38:27.961486Z",
"structure_string": "K2 As1 Au1 F6\n1.0\n5.466557 -0.000000 3.156118\n1.822186 5.153920 3.156118\n-0.000000 -0.000000 6.312237\nK As Au F\n2 1 1 6\ndirect\n0.750001 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 As\n0.500001 0.500000 0.500000 Au\n0.770815 0.229185 0.229185 F\n0.229185 0.229185 0.770815 F\n0.229186 0.770815 0.770815 F\n0.229186 0.770815 0.229185 F\n0.770815 0.229185 0.770815 F\n0.770816 0.770815 0.229185 F\n",
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"density_atomic": 0.05622962011897601,
"volume": 177.84221161090974,
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"formula_full": "K2 As1 Au1 F6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-110679",
"created_at": "2022-09-04T14:38:39.236579Z",
"updated_at": "2022-09-04T14:38:39.236601Z",
"structure_string": "Rb2 Nd1 Cu1 Br6\n1.0\n6.752430 -0.000000 3.898517\n2.250810 6.366252 3.898517\n-0.000000 -0.000000 7.797035\nRb Nd Cu Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Nd\n0.000000 0.000000 0.000000 Cu\n0.759572 0.240428 0.240429 Br\n0.240429 0.240428 0.759571 Br\n0.240429 0.759571 0.759571 Br\n0.240429 0.759571 0.240429 Br\n0.759572 0.240428 0.759571 Br\n0.759572 0.759571 0.240429 Br\n",
"nsites": 10,
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],
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{
"id": "jvasp-111861",
"created_at": "2022-09-04T14:38:41.819405Z",
"updated_at": "2022-09-04T14:38:41.819440Z",
"structure_string": "Mg2 Si4 Sn2 O12\n1.0\n7.023279 0.039976 1.793536\n0.282321 7.017716 1.793536\n-0.020151 -0.019467 5.494416\nMg Si Sn O\n2 4 2 12\ndirect\n0.703561 0.296440 0.250001 Mg\n0.296440 0.703561 0.750001 Mg\n0.826696 0.635822 0.782182 Si\n0.364179 0.173304 0.717821 Si\n0.635821 0.826697 0.282181 Si\n0.173304 0.364179 0.217820 Si\n0.851112 0.148888 0.750001 Sn\n0.148888 0.851113 0.250001 Sn\n0.947787 0.330438 0.327387 O\n0.669563 0.052213 0.172614 O\n0.411993 0.772639 0.380332 O\n0.227362 0.588007 0.119670 O\n0.588007 0.227362 0.619670 O\n0.259793 0.282784 0.951594 O\n0.740208 0.717217 0.048408 O\n0.282784 0.259793 0.451594 O\n0.052213 0.669563 0.672615 O\n0.717216 0.740208 0.548408 O\n0.772638 0.411993 0.880332 O\n0.330437 0.947787 0.827388 O\n",
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{
"id": "jvasp-106221",
"created_at": "2022-09-04T14:38:39.683570Z",
"updated_at": "2022-09-04T14:38:39.683582Z",
"structure_string": "Rb2 Ag1 Sb1 F6\n1.0\n5.620213 0.000000 3.244831\n1.873404 5.298787 3.244831\n0.000000 0.000000 6.489662\nRb Ag Sb F\n2 1 1 6\ndirect\n0.749999 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Ag\n0.499999 0.500000 0.500000 Sb\n0.738854 0.738855 0.261145 F\n0.738854 0.261145 0.261145 F\n0.261145 0.261145 0.738855 F\n0.738854 0.261145 0.738855 F\n0.261144 0.738855 0.261145 F\n0.261144 0.738855 0.738855 F\n",
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{
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"structure_string": "Sr2 Ho1 U1 O6\n1.0\n5.298860 -0.000000 3.059298\n1.766287 4.995813 3.059298\n-0.000000 -0.000000 6.118596\nSr Ho U O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750001 0.750000 0.750001 Sr\n0.500000 0.500000 0.500001 Ho\n0.000000 0.000000 0.000000 U\n0.753654 0.246346 0.246347 O\n0.246347 0.753653 0.753654 O\n0.246347 0.753653 0.246347 O\n0.753654 0.246346 0.753655 O\n0.246346 0.246346 0.753654 O\n0.753654 0.753653 0.246347 O\n",
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"formula_full": "Sr2 Ho1 U1 O6",
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{
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"created_at": "2022-09-04T14:38:34.826893Z",
"updated_at": "2022-09-04T14:38:34.826927Z",
"structure_string": "Ca4 Cr2 Sb2 O12\n1.0\n0.000000 5.410187 -0.002422\n7.802909 0.000000 0.000000\n0.000000 -0.004194 -5.568948\nCa Cr Sb O\n4 2 2 12\ndirect\n0.484071 0.250000 0.567060 Ca\n0.515930 0.750000 0.432940 Ca\n0.007338 0.250000 0.042613 Ca\n0.992664 0.750000 0.957387 Ca\n0.500000 0.500000 -0.000000 Cr\n0.500000 0.000000 -0.000000 Cr\n0.000000 0.500000 0.500000 Sb\n0.000000 0.000000 0.500000 Sb\n0.297793 0.451273 0.299790 O\n0.588354 0.250000 0.972853 O\n0.702209 0.951273 0.700210 O\n0.098654 0.750000 0.530292 O\n0.198262 0.049248 0.794474 O\n0.801739 0.950752 0.205526 O\n0.198262 0.450752 0.794474 O\n0.297793 0.048727 0.299790 O\n0.901347 0.250000 0.469708 O\n0.702209 0.548727 0.700210 O\n0.801739 0.549248 0.205526 O\n0.411647 0.750000 0.027147 O\n",
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]
}