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{
"id": "jvasp-50228",
"created_at": "2022-09-04T14:37:02.250295Z",
"updated_at": "2022-09-04T14:37:02.250319Z",
"structure_string": "Rb6 In2 O6\n1.0\n3.846407 5.923820 0.093028\n-3.846407 5.923820 -0.093028\n-1.484320 0.000000 6.804663\nRb In O\n6 2 6\ndirect\n0.367695 0.632305 0.647548 Rb\n0.808533 0.808533 0.500000 Rb\n0.191467 0.191467 0.500000 Rb\n0.259241 0.259241 0.000000 Rb\n0.740759 0.740759 -0.000000 Rb\n0.632305 0.367695 0.352451 Rb\n0.180448 0.819552 0.146365 In\n0.819551 0.180448 0.853634 In\n0.095391 0.904609 0.833702 O\n0.161070 0.552301 0.271161 O\n0.447699 0.838930 0.271161 O\n0.838930 0.447699 0.728839 O\n0.552301 0.161070 0.728839 O\n0.904609 0.095391 0.166298 O\n",
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{
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"structure_string": "Ca4 Pr2 O8\n1.0\n3.614849 0.000000 0.000000\n0.000000 5.950256 0.000000\n0.000000 -0.000000 9.902252\nCa Pr O\n4 2 8\ndirect\n0.500000 0.058229 0.324720 Ca\n0.500000 0.441771 0.824720 Ca\n0.500000 0.558230 0.175280 Ca\n0.500000 0.941771 0.675280 Ca\n0.000000 0.000000 0.000000 Pr\n0.000000 0.500000 0.500000 Pr\n0.000000 0.164949 0.783301 O\n0.500000 0.252673 0.037700 O\n0.500000 0.247328 0.537700 O\n0.000000 0.335051 0.283301 O\n0.000000 0.664950 0.716699 O\n0.500000 0.752673 0.462300 O\n0.500000 0.747328 0.962300 O\n0.000000 0.835051 0.216699 O\n",
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{
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"updated_at": "2022-09-04T14:37:00.787678Z",
"structure_string": "Li1 Ca4 B3 N6\n1.0\n5.794511 -0.000000 -2.048669\n-2.897255 5.018194 -2.048669\n-0.000000 -0.000000 6.146007\nLi Ca B N\n1 4 3 6\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.500000 Ca\n0.000000 0.500000 -0.000000 Ca\n0.500000 0.000000 -0.000000 Ca\n0.500000 0.500000 -0.000000 B\n0.500000 0.000000 0.500000 B\n0.000000 0.500000 0.500000 B\n0.000000 0.311708 0.311708 N\n0.000000 0.688292 0.688292 N\n0.311708 0.311708 -0.000000 N\n0.688292 0.000000 0.688292 N\n0.311708 0.000000 0.311708 N\n0.688292 0.688292 -0.000000 N\n",
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"density": 2.6362782701435346,
"density_atomic": 0.07833768740126264,
"volume": 178.7134706733039,
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{
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"created_at": "2022-09-04T14:37:01.265809Z",
"updated_at": "2022-09-04T14:37:01.265831Z",
"structure_string": "Na6 V2 O6\n1.0\n5.752193 0.103556 -0.106256\n0.321571 5.877081 -0.056262\n0.051456 2.693282 5.771378\nNa V O\n6 2 6\ndirect\n0.061447 0.769217 0.446350 Na\n0.150190 0.763435 0.979172 Na\n0.425205 0.277419 0.749817 Na\n0.574795 0.722581 0.250183 Na\n0.849810 0.236565 0.020828 Na\n0.938553 0.230783 0.553650 Na\n0.376450 0.199966 0.296007 V\n0.623550 0.800034 0.703993 V\n0.237292 0.090866 0.107770 O\n0.248879 0.465510 0.351646 O\n0.311355 0.948722 0.616799 O\n0.688645 0.051278 0.383201 O\n0.751121 0.534490 0.648354 O\n0.762709 0.909134 0.892230 O\n",
"nsites": 14,
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"volume": 195.72704898128643,
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"formula_full": "Na6 V2 O6",
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{
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"created_at": "2022-09-04T14:37:05.633723Z",
"updated_at": "2022-09-04T14:37:05.633745Z",
"structure_string": "Fe4 Si2 O8\n1.0\n5.039591 0.000000 2.909609\n1.679863 4.751372 2.909609\n0.000000 0.000000 5.819219\nFe Si O\n4 2 8\ndirect\n0.499999 0.499999 0.500002 Fe\n0.499999 0.499999 0.000000 Fe\n-0.000000 0.499999 0.500001 Fe\n0.500000 -0.000000 0.500000 Fe\n0.874998 0.875001 0.875002 Si\n0.124999 0.125000 0.125001 Si\n0.758385 0.758386 0.758386 O\n0.241615 0.241615 0.775157 O\n0.241615 0.775156 0.241616 O\n0.775157 0.241615 0.241614 O\n0.758386 0.224843 0.758386 O\n0.224843 0.758386 0.758386 O\n0.241615 0.241615 0.241614 O\n0.758385 0.758386 0.224844 O\n",
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{
"id": "jvasp-50993",
"created_at": "2022-09-04T14:37:00.934352Z",
"updated_at": "2022-09-04T14:37:00.934376Z",
"structure_string": "Yb2 H6 O6\n1.0\n0.000000 6.147450 0.002512\n3.532262 0.000000 0.000000\n0.000000 -3.070117 -5.326056\nYb H O\n2 6 6\ndirect\n0.666763 0.250000 0.333370 Yb\n0.333237 0.750000 0.666632 Yb\n0.160766 0.250000 0.273949 H\n0.113262 0.250000 0.839548 H\n0.725823 0.250000 0.886682 H\n0.839234 0.750000 0.726053 H\n0.886738 0.750000 0.160453 H\n0.274177 0.750000 0.113319 H\n0.079166 0.250000 0.376265 O\n0.297124 0.250000 0.920913 O\n0.623629 0.250000 0.702805 O\n0.920834 0.750000 0.623736 O\n0.702876 0.750000 0.079088 O\n0.376371 0.750000 0.297197 O\n",
"nsites": 14,
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"density_atomic": 0.12108119564038833,
"volume": 115.62489060299718,
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"formula_full": "Yb2 H6 O6",
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"formula_anonymous": "AB3C3",
"energy_above_hull": 2.083080171428572,
"spacegroup": 176
},
{
"id": "jvasp-13081",
"created_at": "2022-09-04T14:36:57.497591Z",
"updated_at": "2022-09-04T14:36:57.497608Z",
"structure_string": "Ba2 B4 S8\n1.0\n5.996967 0.030272 0.856709\n2.078413 5.784642 2.602206\n0.014889 -0.011308 8.573934\nBa B S\n2 4 8\ndirect\n0.966211 0.105403 0.692738 Ba\n0.466210 0.798140 0.307263 Ba\n0.556333 0.547651 0.960386 B\n0.056333 0.508037 0.039614 B\n0.872397 0.131537 0.266947 B\n0.372397 0.398484 0.733053 B\n0.740632 0.722365 0.969740 S\n0.046671 0.301709 0.273511 S\n0.425751 0.285660 0.567977 S\n0.925751 0.853636 0.432023 S\n0.674087 0.217325 0.094596 S\n0.174087 0.311921 0.905405 S\n0.546672 0.575219 0.726490 S\n0.240631 0.692105 0.030261 S\n",
"nsites": 14,
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],
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{
"id": "jvasp-13355",
"created_at": "2022-09-04T14:36:57.502609Z",
"updated_at": "2022-09-04T14:36:57.502628Z",
"structure_string": "Ca2 Nd4 Te8\n1.0\n8.273805 0.047128 -0.000000\n-2.713503 7.816328 -0.000000\n-2.780151 -3.931728 6.728325\nCa Nd Te\n2 4 8\ndirect\n0.625001 0.375000 0.250000 Ca\n0.875001 0.125000 0.750001 Ca\n0.125446 0.750000 0.875446 Nd\n0.250001 0.625446 0.375446 Nd\n0.374555 0.250000 0.624555 Nd\n0.750001 0.874555 0.124555 Nd\n0.002320 0.857057 0.503049 Te\n-0.000728 0.354009 0.496952 Te\n0.497681 0.000729 0.854738 Te\n0.142943 0.145991 0.145262 Te\n0.357058 0.502320 0.003048 Te\n0.645992 0.642943 0.645263 Te\n0.500730 0.997681 0.354738 Te\n0.854010 0.499272 0.996952 Te\n",
"nsites": 14,
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],
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"volume": 435.98641482623736,
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"formula_full": "Ca2 Nd4 Te8",
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},
{
"id": "jvasp-55190",
"created_at": "2022-09-04T14:37:00.628380Z",
"updated_at": "2022-09-04T14:37:00.628415Z",
"structure_string": "Rb4 Fe2 I8\n1.0\n0.000000 7.562748 0.073669\n8.011846 0.000000 0.000000\n0.000000 -3.399544 -9.748732\nRb Fe I\n4 2 8\ndirect\n0.800957 0.258051 0.962630 Rb\n0.702613 0.258302 0.412254 Rb\n0.297387 0.758302 0.587746 Rb\n0.199044 0.758051 0.037369 Rb\n0.198215 0.255085 0.785792 Fe\n0.801786 0.755085 0.214208 Fe\n0.367730 0.252757 0.055059 I\n0.417845 0.254163 0.637728 I\n0.973375 0.512612 0.720982 I\n0.632271 0.752757 0.944940 I\n0.030800 0.500331 0.280418 I\n0.582155 0.754164 0.362272 I\n0.026626 0.012612 0.279017 I\n0.969201 0.000331 0.719582 I\n",
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{
"id": "jvasp-47641",
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"structure_string": "Na4 Sn4 O6\n1.0\n-3.881419 3.881419 3.881419\n3.881419 -3.881419 3.881419\n3.881419 3.881419 -3.881419\nNa Sn O\n4 4 6\ndirect\n0.500000 0.000000 0.438584 Na\n0.061416 0.061416 0.061416 Na\n0.438584 0.500000 0.000000 Na\n0.000000 0.438584 0.500000 Na\n0.963015 0.500000 0.000000 Sn\n0.500000 0.000000 0.963015 Sn\n0.536985 0.536985 0.536985 Sn\n0.000000 0.963015 0.500000 Sn\n0.549514 0.299514 0.250000 O\n0.950486 0.200486 0.750000 O\n0.750000 0.950486 0.200486 O\n0.299514 0.250000 0.549514 O\n0.250000 0.549514 0.299514 O\n0.200486 0.750000 0.950486 O\n",
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},
{
"id": "jvasp-47822",
"created_at": "2022-09-04T14:37:05.858759Z",
"updated_at": "2022-09-04T14:37:05.858778Z",
"structure_string": "Li2 Fe2 Si2 O8\n1.0\n2.755052 4.098498 -0.000000\n-2.755052 4.098498 -0.000000\n0.000000 -0.000000 6.150216\nLi Fe Si O\n2 2 2 8\ndirect\n0.169749 0.169749 0.250000 Li\n0.830252 0.830252 0.750001 Li\n0.500000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.151950 0.151950 0.750001 Si\n0.848051 0.848051 0.250000 Si\n0.262367 0.786992 0.750001 O\n0.213008 0.737634 0.250000 O\n0.266033 0.266033 0.532748 O\n0.733967 0.733967 0.032748 O\n0.266033 0.266033 0.967253 O\n0.733967 0.733967 0.467252 O\n0.786992 0.262367 0.750001 O\n0.737634 0.213008 0.250000 O\n",
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"formula_full": "Li2 Fe2 Si2 O8",
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},
{
"id": "jvasp-9902",
"created_at": "2022-09-04T14:38:20.100943Z",
"updated_at": "2022-09-04T14:38:20.100969Z",
"structure_string": "Mg2 Ag4 O8\n1.0\n6.442878 -0.465173 -0.658484\n-3.605403 5.359414 0.657771\n-3.606610 -1.178595 5.269063\nMg Ag O\n2 4 8\ndirect\n0.249991 0.899510 0.149537 Mg\n0.750020 0.149541 0.899510 Mg\n-0.002207 -0.004635 0.494536 Ag\n0.502201 0.496733 0.497570 Ag\n0.500824 0.497564 -0.004633 Ag\n-0.000832 0.494537 0.496729 Ag\n0.116519 0.101918 0.842131 O\n0.750576 0.147862 0.258572 O\n0.749375 0.507936 0.897283 O\n0.610690 0.258579 0.507953 O\n0.259826 0.485417 0.101946 O\n0.240235 0.842172 0.725562 O\n0.383452 0.725573 0.485403 O\n0.889339 0.897297 0.147898 O\n",
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"spacegroup": 80
}
]
}