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{
"id": "jvasp-96184",
"created_at": "2022-09-04T14:36:06.567450Z",
"updated_at": "2022-09-04T14:36:06.567477Z",
"structure_string": "K2 Zr2 Cu2 Se6\n1.0\n3.901965 0.000000 0.000000\n-1.950982 7.258482 0.000000\n0.000000 0.000000 10.226029\nK Zr Cu Se\n2 2 2 6\ndirect\n0.748704 0.497409 0.750000 K\n0.251295 0.502591 0.250000 K\n0.000000 0.000000 0.000000 Zr\n0.000000 0.000000 0.500000 Zr\n0.465415 0.930829 0.750000 Cu\n0.534585 0.069171 0.250000 Cu\n0.373516 0.747033 0.948275 Se\n0.931297 0.862596 0.250000 Se\n0.626483 0.252967 0.448275 Se\n0.626483 0.252967 0.051725 Se\n0.373516 0.747033 0.551725 Se\n0.068702 0.137403 0.750000 Se\n",
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{
"id": "jvasp-96183",
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"structure_string": "K2 Zr2 Cu2 S6\n1.0\n3.758286 -0.000000 0.000000\n-1.879143 6.976026 -0.000000\n-0.000000 -0.000000 9.820820\nK Zr Cu S\n2 2 2 6\ndirect\n0.255366 0.510731 0.250000 K\n0.744636 0.489270 0.750000 K\n0.000000 0.000000 0.000000 Zr\n0.000000 0.000000 0.500000 Zr\n0.535927 0.071852 0.250000 Cu\n0.464075 0.928148 0.750000 Cu\n0.935467 0.870932 0.250000 S\n0.064535 0.129068 0.750000 S\n0.376183 0.752365 0.552125 S\n0.376183 0.752365 0.947875 S\n0.623819 0.247636 0.052125 S\n0.623819 0.247636 0.447875 S\n",
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{
"id": "jvasp-85681",
"created_at": "2022-09-04T14:36:05.457303Z",
"updated_at": "2022-09-04T14:36:05.457322Z",
"structure_string": "Ba2 Mg2 H8\n1.0\n2.094609 6.849314 0.000000\n-2.094609 6.849314 0.000000\n0.000000 0.000000 5.685725\nBa Mg H\n2 2 8\ndirect\n0.363215 0.363215 0.250000 Ba\n0.636784 0.636784 0.750001 Ba\n0.096445 0.096445 0.250000 Mg\n0.903555 0.903555 0.750001 Mg\n0.189681 0.189681 0.492081 H\n0.810319 0.810319 0.507920 H\n0.189681 0.189681 0.007920 H\n0.810319 0.810319 0.992081 H\n0.583695 0.583695 0.250000 H\n0.416304 0.416304 0.750001 H\n0.000000 0.000000 0.500000 H\n0.000000 0.000000 0.000000 H\n",
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"volume": 163.14203970771453,
"volume_molar": 8.187202724944719,
"formula_full": "Ba2 Mg2 H8",
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"formula_anonymous": "ABC4",
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"spacegroup": 63
},
{
"id": "jvasp-95707",
"created_at": "2022-09-04T14:36:05.660261Z",
"updated_at": "2022-09-04T14:36:05.660285Z",
"structure_string": "Ba6 Sc2 C2 O6 F14\n1.0\n5.967742 0.000000 0.000000\n0.000000 8.821309 -1.417709\n-0.000000 -0.040618 8.934413\nBa Sc C O F\n6 2 2 6 14\ndirect\n0.250000 0.844246 0.602393 Ba\n0.750000 0.602394 0.844246 Ba\n0.250000 0.397606 0.155754 Ba\n0.750000 0.094312 0.905688 Ba\n0.250000 0.905688 0.094312 Ba\n0.750000 0.155754 0.397606 Ba\n0.250000 0.268261 0.731739 Sc\n0.750000 0.731739 0.268261 Sc\n0.250000 0.461610 0.538389 C\n0.750000 0.538390 0.461610 C\n0.750000 0.493306 0.314351 O\n0.250000 0.314352 0.493306 O\n0.750000 0.444918 0.555081 O\n0.750000 0.685648 0.506693 O\n0.250000 0.555082 0.444918 O\n0.250000 0.506694 0.685648 O\n0.000000 0.160870 0.160870 F\n0.000000 0.839130 0.839130 F\n0.996948 0.884126 0.358371 F\n0.003052 0.115874 0.641629 F\n0.496948 0.358371 0.884126 F\n0.003052 0.358371 0.884126 F\n0.503052 0.641629 0.115874 F\n0.500000 0.839130 0.839130 F\n0.750000 0.885638 0.114362 F\n0.250000 0.114362 0.885637 F\n0.500000 0.160870 0.160870 F\n0.996948 0.641629 0.115874 F\n0.496948 0.115874 0.641629 F\n0.503052 0.884126 0.358371 F\n",
"nsites": 30,
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],
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"formula_full": "Ba6 Sc2 C2 O6 F14",
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{
"id": "jvasp-97349",
"created_at": "2022-09-04T14:36:05.768394Z",
"updated_at": "2022-09-04T14:36:05.768414Z",
"structure_string": "Sr2 In8 Pd2\n1.0\n4.461332 -0.000000 -1.187234\n-0.000000 7.591601 0.000000\n-0.005479 0.000000 8.955318\nSr In Pd\n2 8 2\ndirect\n0.875154 0.250000 0.750310 Sr\n0.124845 0.750000 0.249691 Sr\n0.684098 0.049651 0.368198 In\n0.315901 0.950349 0.631803 In\n0.315901 0.549651 0.631803 In\n0.684098 0.450349 0.368198 In\n0.067911 0.250000 0.135822 In\n0.932088 0.750000 0.864179 In\n0.500000 0.000000 0.000000 In\n0.500000 0.500000 0.000000 In\n0.224670 0.250000 0.449340 Pd\n0.775330 0.750000 0.550661 Pd\n",
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"elements": [
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],
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"density_atomic": 0.03957063606210995,
"volume": 303.2551708586346,
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"formula_full": "Sr2 In8 Pd2",
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"spacegroup": 63
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{
"id": "jvasp-91669",
"created_at": "2022-09-04T14:36:05.866484Z",
"updated_at": "2022-09-04T14:36:05.866507Z",
"structure_string": "Ce2 Al4 Pt2\n1.0\n4.377628 0.000000 0.000000\n-2.188814 5.175386 -0.000000\n0.000000 -0.000000 6.938919\nCe Al Pt\n2 4 2\ndirect\n0.424197 0.848392 0.250000 Ce\n0.575804 0.151609 0.750000 Ce\n0.139570 0.279138 0.446177 Al\n0.860432 0.720862 0.553823 Al\n0.139570 0.279138 0.053823 Al\n0.860432 0.720862 0.946177 Al\n0.709548 0.419096 0.250000 Pt\n0.290454 0.580905 0.750000 Pt\n",
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],
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"density": 8.22123956916508,
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"volume": 157.20755672723928,
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"formula_full": "Ce2 Al4 Pt2",
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"spacegroup": 63
},
{
"id": "jvasp-48581",
"created_at": "2022-09-04T14:36:05.735765Z",
"updated_at": "2022-09-04T14:36:05.735793Z",
"structure_string": "V6 O2 F14\n1.0\n0.000000 3.939161 0.002069\n9.850586 0.000000 0.000000\n0.000000 -1.965353 -7.544057\nV O F\n6 2 14\ndirect\n0.467607 0.500000 0.917621 V\n0.330181 0.823836 0.642255 V\n0.330181 0.176164 0.642255 V\n0.687935 0.323833 0.357745 V\n0.687935 0.676167 0.357745 V\n0.550352 0.000000 0.082380 V\n0.301937 0.000000 0.585732 O\n0.716244 0.500000 0.414270 O\n0.561266 0.362854 0.105154 F\n0.645327 0.133021 0.272366 F\n0.645327 0.866979 0.272366 F\n0.206183 0.715136 0.394230 F\n0.206183 0.284864 0.394230 F\n0.811935 0.784865 0.605770 F\n0.456564 0.137146 0.894845 F\n0.372739 0.633021 0.727634 F\n0.372739 0.366980 0.727634 F\n0.561266 0.637147 0.105154 F\n0.456564 0.862854 0.894845 F\n0.969808 0.500000 0.922038 F\n0.811935 0.215136 0.605770 F\n0.048142 0.000000 0.077961 F\n",
"nsites": 22,
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"elements": [
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{
"id": "jvasp-18696",
"created_at": "2022-09-04T14:36:06.318192Z",
"updated_at": "2022-09-04T14:36:06.318218Z",
"structure_string": "Er2 Sn4\n1.0\n4.331922 -0.000000 0.000000\n0.000000 4.241033 -1.147540\n-0.000000 0.010709 8.450269\nEr Sn\n2 4\ndirect\n0.250000 0.901116 0.802234 Er\n0.750000 0.098883 0.197767 Er\n0.250000 0.251289 0.502576 Sn\n0.750000 0.748711 0.497424 Sn\n0.750000 0.436158 0.872317 Sn\n0.250000 0.563841 0.127683 Sn\n",
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"volume": 155.30009114889057,
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"formula_full": "Er2 Sn4",
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{
"id": "jvasp-4837",
"created_at": "2022-09-04T14:36:06.583225Z",
"updated_at": "2022-09-04T14:36:06.583245Z",
"structure_string": "Ga4 O6\n1.0\n2.816710 0.000000 0.000000\n-1.408355 4.684125 0.000000\n0.000000 0.000000 7.230610\nGa O\n4 6\ndirect\n0.751821 0.503641 0.250000 Ga\n0.248181 0.496360 0.750000 Ga\n0.000000 0.000000 0.500000 Ga\n0.000000 0.000000 0.000000 Ga\n0.637655 0.275309 0.925331 O\n0.362347 0.724692 0.074669 O\n0.362347 0.724692 0.425331 O\n0.637655 0.275309 0.574669 O\n0.894301 0.788600 0.750000 O\n0.105701 0.211401 0.250000 O\n",
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"formula_full": "Ga4 O6",
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"spacegroup": 63
},
{
"id": "jvasp-48497",
"created_at": "2022-09-04T14:36:06.419364Z",
"updated_at": "2022-09-04T14:36:06.419391Z",
"structure_string": "Na2 Mn2 O8\n1.0\n2.905770 4.368569 -0.000000\n-2.905770 4.368569 -0.000000\n0.000000 -0.000000 7.102149\nNa Mn O\n2 2 8\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.629498 0.629498 0.750000 Mn\n0.370502 0.370502 0.250000 Mn\n0.248934 0.707109 0.250000 O\n0.292891 0.751066 0.750000 O\n0.734396 0.734396 0.563618 O\n0.265604 0.265604 0.063618 O\n0.265604 0.265604 0.436382 O\n0.734396 0.734396 0.936382 O\n0.707109 0.248934 0.250000 O\n0.751066 0.292891 0.750000 O\n",
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"formula_full": "Na2 Mn2 O8",
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{
"id": "jvasp-42334",
"created_at": "2022-09-04T14:36:06.473753Z",
"updated_at": "2022-09-04T14:36:06.473780Z",
"structure_string": "Fe4 O2 F6\n1.0\n4.657597 -0.140116 0.000000\n-0.140116 4.657597 0.000000\n0.000000 0.000000 5.970992\nFe O F\n4 2 6\ndirect\n0.974873 0.974873 0.000000 Fe\n0.025127 0.025127 0.500000 Fe\n0.500000 0.500000 0.250000 Fe\n0.500000 0.500000 0.750000 Fe\n0.307997 0.307997 0.500000 O\n0.692003 0.692003 0.000000 O\n0.186221 0.813779 0.250000 F\n0.186221 0.813779 0.750000 F\n0.279512 0.279512 0.000000 F\n0.720488 0.720488 0.500000 F\n0.813779 0.186221 0.750000 F\n0.813779 0.186221 0.250000 F\n",
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"spacegroup": 63
},
{
"id": "jvasp-98004",
"created_at": "2022-09-04T14:36:06.496214Z",
"updated_at": "2022-09-04T14:36:06.496240Z",
"structure_string": "Ca6 Mn4 O14\n1.0\n5.182445 0.000000 -1.409989\n0.000000 5.257465 0.000000\n-0.085008 -0.000000 9.916639\nCa Mn O\n6 4 14\ndirect\n0.553158 0.750001 0.629304 Ca\n0.923854 0.750001 0.370696 Ca\n0.076145 0.250000 0.629304 Ca\n0.446841 0.250000 0.370696 Ca\n0.744380 0.750001 -0.000000 Ca\n0.255619 0.250000 -0.000000 Ca\n0.150212 0.750001 0.802560 Mn\n0.849787 0.250000 0.197439 Mn\n0.652347 0.250000 0.802560 Mn\n0.347652 0.750001 0.197440 Mn\n0.113351 0.500000 0.226702 O\n0.886648 0.000000 0.773298 O\n0.108627 0.750001 0.606759 O\n0.113351 0.000000 0.226702 O\n0.886648 0.500000 0.773298 O\n0.417240 0.000000 0.834481 O\n0.582759 0.500000 0.165519 O\n0.582759 0.000000 0.165519 O\n0.417240 0.500000 0.834481 O\n0.498131 0.250000 0.606759 O\n0.891372 0.250000 0.393241 O\n0.501868 0.750001 0.393241 O\n0.826016 0.250000 -0.000000 O\n0.173983 0.750001 -0.000000 O\n",
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"formula_full": "Ca6 Mn4 O14",
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"spacegroup": 63
}
]
}