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{
"id": "jvasp-54553",
"created_at": "2022-09-04T14:38:33.601582Z",
"updated_at": "2022-09-04T14:38:33.601600Z",
"structure_string": "Li2 Nb2 W2 O12\n1.0\n4.734553 -0.000000 -0.000000\n0.000000 4.734553 -0.000000\n-0.000000 0.000000 9.334051\nLi Nb W O\n2 2 2 12\ndirect\n0.500000 0.000000 0.421480 Li\n0.000000 0.500000 0.578519 Li\n0.500000 0.000000 0.091010 Nb\n0.000000 0.500000 0.908989 Nb\n0.000000 0.500000 0.272662 W\n0.500000 0.000000 0.727338 W\n0.304878 0.804877 0.918216 O\n0.804877 0.695122 0.081784 O\n0.195122 0.304878 0.081784 O\n0.714482 0.214483 0.230555 O\n0.285517 0.785517 0.230555 O\n0.701286 0.201287 0.604404 O\n0.298713 0.798713 0.604404 O\n0.695122 0.195122 0.918216 O\n0.798713 0.701286 0.395596 O\n0.214483 0.285517 0.769445 O\n0.785517 0.714482 0.769445 O\n0.201287 0.298713 0.395596 O\n",
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{
"id": "jvasp-54507",
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"updated_at": "2022-09-04T14:38:34.577665Z",
"structure_string": "Rb2 Pb2 I2 O12\n1.0\n2.772394 -4.801929 -0.000000\n2.772394 4.801929 0.000000\n0.000000 -0.000000 12.262958\nRb Pb I O\n2 2 2 12\ndirect\n0.000000 0.000000 0.000000 Rb\n0.000000 0.000000 0.500000 Rb\n0.666666 0.333332 0.250000 Pb\n0.333332 0.666666 0.750000 Pb\n0.333332 0.666666 0.250000 I\n0.666666 0.333332 0.750000 I\n0.039187 0.638911 0.157968 O\n0.638910 0.599723 0.657968 O\n0.599722 0.960811 0.157968 O\n0.039187 0.400276 0.342032 O\n0.960812 0.361088 0.657968 O\n0.400276 0.361088 0.842032 O\n0.638911 0.039187 0.842032 O\n0.361088 0.400276 0.157968 O\n0.960811 0.599722 0.842032 O\n0.400276 0.039187 0.657968 O\n0.599723 0.638910 0.342032 O\n0.361088 0.960812 0.342032 O\n",
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},
{
"id": "jvasp-21388",
"created_at": "2022-09-04T14:38:32.597786Z",
"updated_at": "2022-09-04T14:38:32.597806Z",
"structure_string": "Sr2 Li2 Al2 F12\n1.0\n2.552496 -4.421051 -0.000000\n2.552496 4.421051 0.000000\n0.000000 0.000000 10.305641\nSr Li Al F\n2 2 2 12\ndirect\n0.000000 0.000000 0.000000 Sr\n0.000000 0.000000 0.500000 Sr\n0.333334 0.666668 0.250000 Li\n0.666668 0.333334 0.750000 Li\n0.666668 0.333334 0.250000 Al\n0.333334 0.666668 0.750000 Al\n0.641554 0.027551 0.351809 F\n0.358448 0.385998 0.851809 F\n0.972451 0.614004 0.351809 F\n0.385997 0.027551 0.148191 F\n0.641554 0.614004 0.148191 F\n0.027551 0.385997 0.648191 F\n0.614004 0.641554 0.648191 F\n0.027551 0.641554 0.851809 F\n0.358448 0.972451 0.648191 F\n0.972451 0.358448 0.148191 F\n0.385998 0.358448 0.351809 F\n0.614004 0.972451 0.851809 F\n",
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"volume": 232.59244301645197,
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{
"id": "jvasp-111486",
"created_at": "2022-09-04T14:38:40.364423Z",
"updated_at": "2022-09-04T14:38:40.364450Z",
"structure_string": "Ta2 Ti2 Ga2 O12\n1.0\n4.663913 -0.000000 0.000000\n-0.000000 4.663913 0.000000\n0.000000 0.000000 9.073186\nTa Ti Ga O\n2 2 2 12\ndirect\n0.500000 0.500000 0.833402 Ta\n0.000000 0.000000 0.333401 Ta\n0.500000 0.500000 0.499440 Ti\n0.000000 0.000000 0.999440 Ti\n0.500000 0.500000 0.167467 Ga\n0.000000 0.000000 0.667467 Ga\n0.699589 0.699589 0.998863 O\n0.304614 0.304614 0.665629 O\n0.304436 0.304436 0.335355 O\n0.300410 0.300410 0.998863 O\n0.804435 0.195564 0.835355 O\n0.195564 0.804435 0.835355 O\n0.804613 0.195386 0.165629 O\n0.695564 0.695564 0.335355 O\n0.199589 0.800410 0.498863 O\n0.195386 0.804613 0.165629 O\n0.800410 0.199589 0.498863 O\n0.695386 0.695386 0.665629 O\n",
"nsites": 18,
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{
"id": "jvasp-24426",
"created_at": "2022-09-04T14:38:31.850565Z",
"updated_at": "2022-09-04T14:38:31.850601Z",
"structure_string": "K2 Ho2 Be2 F12\n1.0\n0.000000 6.316964 -0.013548\n5.846745 0.000000 0.000000\n0.000000 -2.710090 -6.391269\nK Ho Be F\n2 2 2 12\ndirect\n0.569513 0.250000 0.207144 K\n0.430487 0.750001 0.792856 K\n0.885101 0.250000 0.821310 Ho\n0.114899 0.750001 0.178691 Ho\n0.264421 0.250000 0.534379 Be\n0.735579 0.750001 0.465622 Be\n0.273093 0.035694 0.401776 F\n0.726906 0.964307 0.598225 F\n0.957615 0.750001 0.422266 F\n0.820631 0.998129 0.040933 F\n0.179368 0.001872 0.959068 F\n0.273093 0.464307 0.401776 F\n0.820631 0.501872 0.040933 F\n0.042385 0.250000 0.577734 F\n0.726906 0.535694 0.598225 F\n0.484246 0.250000 0.744623 F\n0.179368 0.498128 0.959068 F\n0.515754 0.750001 0.255378 F\n",
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"Be",
"F"
],
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"density": 4.596887570429902,
"density_atomic": 0.0761847554600728,
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"spacegroup": 11
},
{
"id": "jvasp-104787",
"created_at": "2022-09-04T14:36:48.763451Z",
"updated_at": "2022-09-04T14:36:48.763486Z",
"structure_string": "K1 Ni1 I1 O6\n1.0\n5.022174 -0.000000 0.000000\n-2.511088 4.349330 0.000000\n-0.000000 0.000000 5.960783\nK Ni I O\n1 1 1 6\ndirect\n0.000000 0.000000 0.000000 K\n0.333333 0.666667 0.500000 Ni\n0.666666 0.333333 0.500000 I\n0.374345 0.995978 0.679821 O\n0.004022 0.378369 0.679821 O\n0.621630 0.625654 0.679821 O\n0.004022 0.625654 0.320179 O\n0.621630 0.995978 0.320179 O\n0.374346 0.378369 0.320179 O\n",
"nsites": 9,
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],
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},
{
"id": "jvasp-10498",
"created_at": "2022-09-04T14:36:49.161253Z",
"updated_at": "2022-09-04T14:36:49.161283Z",
"structure_string": "Li2 Ga2 Pd2 F12\n1.0\n2.556874 -4.428636 0.000000\n2.556874 4.428636 -0.000000\n-0.000000 -0.000000 9.235972\nLi Ga Pd F\n2 2 2 12\ndirect\n0.666666 0.333332 0.750000 Li\n0.333332 0.666666 0.250000 Li\n0.333332 0.666666 0.750000 Ga\n0.666666 0.333332 0.250000 Ga\n0.000000 0.000000 0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n0.011721 0.360987 0.864618 F\n0.360987 0.011721 0.364618 F\n0.349264 0.988277 0.864618 F\n0.349265 0.360987 0.635382 F\n0.639011 0.988277 0.635382 F\n0.650734 0.011721 0.135382 F\n0.360987 0.349265 0.135382 F\n0.988277 0.349264 0.364618 F\n0.988277 0.639011 0.135382 F\n0.011721 0.650734 0.635382 F\n0.639011 0.650733 0.864618 F\n0.650733 0.639011 0.364618 F\n",
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"formula_full": "Li2 Ga2 Pd2 F12",
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{
"id": "jvasp-105088",
"created_at": "2022-09-04T14:36:54.415925Z",
"updated_at": "2022-09-04T14:36:54.415945Z",
"structure_string": "K1 Cu1 I1 O6\n1.0\n5.131521 -0.000000 0.000000\n-2.565760 4.444028 0.000000\n-0.000000 -0.000000 5.877180\nK Cu I O\n1 1 1 6\ndirect\n0.000000 0.000000 0.000000 K\n0.333333 0.666667 0.500000 Cu\n0.666667 0.333333 0.500000 I\n0.386267 0.007875 0.685776 O\n0.992125 0.378391 0.685776 O\n0.621609 0.613733 0.685776 O\n0.992125 0.613733 0.314224 O\n0.621609 0.007875 0.314224 O\n0.386267 0.378391 0.314224 O\n",
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"formula_full": "K1 Cu1 I1 O6",
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},
{
"id": "jvasp-45916",
"created_at": "2022-09-04T14:38:08.005055Z",
"updated_at": "2022-09-04T14:38:08.005088Z",
"structure_string": "Li2 V2 W2 O12\n1.0\n5.072460 0.016854 0.006999\n1.290336 6.625358 -0.014411\n2.410500 2.541825 6.336900\nLi V W O\n2 2 2 12\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 -0.000001 0.500000 Li\n0.046717 0.350004 0.230073 V\n0.953284 0.649995 0.769927 V\n0.449443 0.647306 0.265028 W\n0.550558 0.352693 0.734973 W\n0.745220 0.436842 0.435364 O\n0.244326 0.438233 0.936294 O\n0.440328 0.104110 0.774586 O\n0.951201 0.111213 0.280775 O\n0.048801 0.888786 0.719225 O\n0.755676 0.561766 0.063707 O\n0.254781 0.563157 0.564637 O\n0.683871 0.694952 0.662672 O\n0.316130 0.305047 0.337328 O\n0.170231 0.724154 0.148818 O\n0.559673 0.895889 0.225414 O\n0.829770 0.275845 0.851182 O\n",
"nsites": 18,
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],
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"density_atomic": 0.0845380313338209,
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"formula_full": "Li2 V2 W2 O12",
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},
{
"id": "jvasp-34408",
"created_at": "2022-09-04T14:38:06.040376Z",
"updated_at": "2022-09-04T14:38:06.040409Z",
"structure_string": "Na3 Mn3 Cr3 F18\n1.0\n4.529391 -7.845135 -0.000000\n4.529391 7.845135 0.000000\n0.000000 -0.000000 4.955161\nNa Mn Cr F\n3 3 3 18\ndirect\n0.368027 -0.000000 0.000000 Na\n0.631973 0.631973 0.000000 Na\n-0.000000 0.368027 0.000000 Na\n0.699984 -0.000000 0.500000 Mn\n-0.000000 0.699984 0.500000 Mn\n0.300016 0.300016 0.500000 Mn\n0.333333 0.666667 0.497475 Cr\n0.000000 0.000000 0.000000 Cr\n0.666667 0.333333 0.502525 Cr\n0.798120 0.897334 0.224675 F\n0.130146 0.591313 0.283761 F\n0.201879 0.099213 0.775325 F\n0.897334 0.798120 0.775325 F\n0.900787 0.102666 0.775325 F\n0.102666 0.900787 0.224675 F\n0.099213 0.201879 0.224675 F\n0.538833 0.408687 0.716239 F\n0.766993 0.541013 0.290192 F\n0.869854 0.461166 0.716239 F\n0.458987 0.225979 0.290192 F\n0.461166 0.869854 0.283761 F\n0.774021 0.233007 0.290192 F\n0.233007 0.774021 0.709808 F\n0.225979 0.458987 0.709808 F\n0.541013 0.766993 0.709808 F\n0.591313 0.130146 0.716239 F\n0.408687 0.538833 0.283761 F\n",
"nsites": 27,
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],
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"density_atomic": 0.07667181858401241,
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"formula_full": "Na3 Mn3 Cr3 F18",
"formula_reduced": "NaMnCrF6",
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},
{
"id": "jvasp-31842",
"created_at": "2022-09-04T14:38:07.382936Z",
"updated_at": "2022-09-04T14:38:07.382946Z",
"structure_string": "Ti2 S2 Cl12 O2\n1.0\n6.135858 0.030862 -0.160616\n-2.965276 6.602183 -2.308994\n-0.025999 0.049465 10.771080\nTi S Cl O\n2 2 12 2\ndirect\n0.928971 0.761349 0.854321 Ti\n0.071028 0.238651 0.145679 Ti\n0.363227 0.013561 0.304197 S\n0.636772 0.986439 0.695803 S\n0.181388 0.672759 0.941732 Cl\n0.956926 0.188159 0.668426 Cl\n0.818611 0.327241 0.058268 Cl\n0.207698 0.118356 0.934734 Cl\n0.041461 0.724559 0.655246 Cl\n0.403793 0.522343 0.195831 Cl\n0.545576 0.767284 0.507403 Cl\n0.792302 0.881644 0.065266 Cl\n0.454423 0.232716 0.492597 Cl\n0.043073 0.811840 0.331573 Cl\n0.596206 0.477657 0.804169 Cl\n0.958539 0.275441 0.344754 Cl\n0.693437 0.896848 0.788563 O\n0.306563 0.103152 0.211437 O\n",
"nsites": 18,
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],
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"volume": 438.02142211874593,
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"formula_full": "Ti2 S2 Cl12 O2",
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"spacegroup": 2
},
{
"id": "jvasp-34433",
"created_at": "2022-09-04T14:38:14.382832Z",
"updated_at": "2022-09-04T14:38:14.382850Z",
"structure_string": "Li3 Mn3 Fe3 F18\n1.0\n4.284180 -7.420418 -0.000000\n4.284180 7.420418 0.000000\n0.000000 0.000000 4.644262\nLi Mn Fe F\n3 3 3 18\ndirect\n-0.000000 0.701889 0.500000 Li\n0.701889 -0.000000 0.500000 Li\n0.298111 0.298111 0.500000 Li\n0.361803 -0.000000 0.000000 Mn\n0.638197 0.638197 0.000000 Mn\n-0.000000 0.361803 0.000000 Mn\n0.333333 0.666667 0.502680 Fe\n0.000000 0.000000 0.000000 Fe\n0.666667 0.333333 0.497319 Fe\n0.419955 0.543862 0.731389 F\n0.455641 0.220767 0.724267 F\n0.220767 0.455641 0.275733 F\n0.234874 0.779233 0.275733 F\n0.544359 0.765126 0.275733 F\n0.456138 0.876093 0.731389 F\n0.123907 0.580045 0.731389 F\n0.543862 0.419955 0.268611 F\n0.100516 0.212621 0.776143 F\n0.580045 0.123907 0.268611 F\n0.112105 0.899484 0.776143 F\n0.765126 0.544359 0.724267 F\n0.787378 0.887894 0.776143 F\n0.899484 0.112105 0.223856 F\n0.887894 0.787378 0.223856 F\n0.212621 0.100516 0.223856 F\n0.876093 0.456138 0.268611 F\n0.779233 0.234874 0.724267 F\n",
"nsites": 27,
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"formula_full": "Li3 Mn3 Fe3 F18",
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}
]
}