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{
"id": "jvasp-10840",
"created_at": "2022-09-04T14:38:31.508167Z",
"updated_at": "2022-09-04T14:38:31.508199Z",
"structure_string": "Ca2 Cr4 O8\n1.0\n5.343098 0.000000 3.084840\n1.781032 5.037522 3.084840\n-0.000000 -0.000000 6.169679\nCa Cr O\n2 4 8\ndirect\n0.875000 0.875000 0.875000 Ca\n0.125000 0.125000 0.125000 Ca\n0.500000 0.000000 0.500000 Cr\n-0.000000 0.500000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.730524 0.730524 0.730524 O\n0.269476 0.269476 0.691573 O\n0.269476 0.691572 0.269476 O\n0.691573 0.269476 0.269476 O\n0.730524 0.308427 0.730524 O\n0.308427 0.730524 0.730524 O\n0.269476 0.269476 0.269476 O\n0.730524 0.730524 0.308428 O\n",
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{
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"structure_string": "Ba1 Sr1 Fe4 O8\n1.0\n2.754992 -4.771786 -0.000000\n2.754992 4.771786 -0.000000\n0.000000 0.000000 8.106359\nBa Sr Fe O\n1 1 4 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Sr\n0.666667 0.333333 0.769347 Fe\n0.666667 0.333333 0.230653 Fe\n0.333333 0.666667 0.230653 Fe\n0.333333 0.666667 0.769347 Fe\n0.334596 -0.000000 0.290550 O\n0.665403 0.665403 0.290550 O\n-0.000000 0.334596 0.290550 O\n0.665403 1.000000 0.709451 O\n1.000000 0.665403 0.709451 O\n0.334596 0.334596 0.709451 O\n0.333333 0.666667 0.000000 O\n0.666667 0.333333 0.000000 O\n",
"nsites": 14,
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"volume": 213.13615632436253,
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{
"id": "jvasp-15987",
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"updated_at": "2022-09-04T14:36:11.005140Z",
"structure_string": "Hf2 Si2 S2\n1.0\n3.549226 0.000000 -0.000000\n0.000000 3.549226 0.000000\n-0.000000 -0.000000 8.011254\nHf Si S\n2 2 2\ndirect\n0.500000 0.000000 0.730218 Hf\n0.000000 0.500000 0.269782 Hf\n0.500000 0.500000 0.000000 Si\n0.000000 0.000000 0.000000 Si\n0.000000 0.500000 0.620398 S\n0.500000 0.000000 0.379601 S\n",
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"formula_full": "Hf2 Si2 S2",
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"formula_anonymous": "ABC",
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"spacegroup": 129
},
{
"id": "jvasp-11137",
"created_at": "2022-09-04T14:36:53.143724Z",
"updated_at": "2022-09-04T14:36:53.143735Z",
"structure_string": "Ti2 P4 S12\n1.0\n6.672968 -0.070113 -1.234195\n-2.785063 6.064392 -1.234195\n-0.065457 -0.100920 11.226196\nTi P S\n2 4 12\ndirect\n0.600351 0.100351 0.200701 Ti\n0.850351 0.850351 0.700700 Ti\n0.638267 0.512082 0.376619 P\n0.738353 0.864538 0.376619 P\n0.614538 0.988353 0.876619 P\n0.262082 0.888267 0.876619 P\n0.668188 0.709671 0.856970 S\n0.188783 0.147299 0.856970 S\n0.985228 0.030284 0.543766 S\n0.558539 0.513483 0.543766 S\n0.780283 0.235228 0.043766 S\n0.375757 0.308141 0.224793 S\n0.849037 0.916651 0.224793 S\n0.666651 0.099037 0.724793 S\n0.058141 0.625757 0.724793 S\n0.459671 0.918187 0.356970 S\n0.897300 0.438783 0.356970 S\n0.263483 0.808538 0.043766 S\n",
"nsites": 18,
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"density": 2.2281914304232293,
"density_atomic": 0.039961791554730064,
"volume": 450.43025599460236,
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{
"id": "jvasp-16204",
"created_at": "2022-09-04T14:36:40.706376Z",
"updated_at": "2022-09-04T14:36:40.706390Z",
"structure_string": "U2 P2 Se2\n1.0\n3.895252 0.000000 -0.000000\n0.000000 3.895252 -0.000000\n0.000000 -0.000000 8.345632\nU P Se\n2 2 2\ndirect\n0.500000 0.000000 0.743484 U\n0.000000 0.500000 0.256515 U\n0.000000 0.000000 0.000000 P\n0.500000 0.500000 0.000000 P\n0.000000 0.500000 0.632311 Se\n0.500000 0.000000 0.367689 Se\n",
"nsites": 6,
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"elements": [
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},
{
"id": "jvasp-65437",
"created_at": "2022-09-04T14:35:58.762091Z",
"updated_at": "2022-09-04T14:35:58.762122Z",
"structure_string": "Ba1 Mo1 Pt2\n1.0\n3.332613 0.000000 -0.000000\n0.000000 3.332613 0.000000\n0.000000 0.000000 7.727800\nBa Mo Pt\n1 1 2\ndirect\n0.500000 0.500000 0.000000 Ba\n0.500000 0.500000 0.500000 Mo\n0.000000 0.000000 0.680418 Pt\n0.000000 0.000000 0.319582 Pt\n",
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"volume": 85.82733784135726,
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"spacegroup": 123
},
{
"id": "jvasp-11785",
"created_at": "2022-09-04T14:37:10.331698Z",
"updated_at": "2022-09-04T14:37:10.331726Z",
"structure_string": "Li3 Mn3 B3 O9\n1.0\n4.095203 -7.093099 -0.000000\n4.095203 7.093099 -0.000000\n-0.000000 -0.000000 3.133130\nLi Mn B O\n3 3 3 9\ndirect\n0.285142 0.299776 0.500000 Li\n0.014632 0.714858 0.500000 Li\n0.700224 0.985367 0.500000 Li\n0.990181 0.360409 0.000000 Mn\n0.370228 0.009819 0.000000 Mn\n0.639590 0.629771 0.000000 Mn\n0.000000 0.000000 0.000000 B\n0.666667 0.333333 0.500000 B\n0.333333 0.666667 0.500000 B\n0.748593 0.528501 0.500000 O\n0.424042 0.861828 0.500000 O\n0.138172 0.562214 0.500000 O\n0.437785 0.575957 0.500000 O\n0.080176 0.885038 0.000000 O\n0.114961 0.195137 0.000000 O\n0.804862 0.919823 0.000000 O\n0.779908 0.251406 0.500000 O\n0.471498 0.220091 0.500000 O\n",
"nsites": 18,
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"elements": [
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"chemical_system": "B-Li-Mn-O",
"density": 3.303052353784012,
"density_atomic": 0.09889005951993432,
"volume": 182.02031718235085,
"volume_molar": 6.089733173622019,
"formula_full": "Li3 Mn3 B3 O9",
"formula_reduced": "LiMnBO3",
"formula_anonymous": "ABCD3",
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"spacegroup": 174
},
{
"id": "jvasp-44574",
"created_at": "2022-09-04T14:38:10.614672Z",
"updated_at": "2022-09-04T14:38:10.614693Z",
"structure_string": "Na4 Mn2 As2 C2 O14\n1.0\n0.000000 5.311906 -0.108412\n6.650796 0.000000 0.000000\n0.000000 -0.156654 -9.118072\nNa Mn As C O\n4 2 2 2 14\ndirect\n0.785039 0.498603 0.221187 Na\n0.785039 0.001398 0.221187 Na\n0.214962 0.501398 0.778812 Na\n0.214962 0.998603 0.778812 Na\n0.228661 0.250000 0.349218 Mn\n0.771340 0.750000 0.650782 Mn\n0.304932 0.750000 0.428082 As\n0.695069 0.250000 0.571918 As\n0.302543 0.250000 0.072254 C\n0.697459 0.750000 0.927746 C\n0.497523 0.750000 0.848154 O\n0.773898 0.044577 0.675853 O\n0.773898 0.455423 0.675853 O\n0.162326 0.750000 0.595585 O\n0.367489 0.250000 0.545784 O\n0.632513 0.750000 0.454215 O\n0.089114 0.250000 0.150364 O\n0.226103 0.544578 0.324146 O\n0.226103 0.955423 0.324146 O\n0.502478 0.250000 0.151845 O\n0.910887 0.750000 0.849635 O\n0.704212 0.750000 0.065387 O\n0.837676 0.250000 0.404415 O\n0.295789 0.250000 0.934613 O\n",
"nsites": 24,
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"elements": [
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],
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"density_atomic": 0.07447867824391995,
"volume": 322.2398754365547,
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"formula_full": "Na4 Mn2 As2 C2 O14",
"formula_reduced": "Na2MnAsCO7",
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{
"id": "jvasp-42744",
"created_at": "2022-09-04T14:36:04.547952Z",
"updated_at": "2022-09-04T14:36:04.547971Z",
"structure_string": "Li4 Mn4 B4 O12\n1.0\n5.197320 0.006479 0.015906\n2.585275 4.508717 -0.015906\n-0.183562 0.316396 10.342163\nLi Mn B O\n4 4 4 12\ndirect\n0.321393 0.652082 0.333174 Li\n0.347919 0.678609 0.833174 Li\n0.652499 0.337241 0.583298 Li\n0.662760 0.347502 0.083298 Li\n0.331098 0.000633 0.115810 Mn\n0.676209 0.007046 0.865644 Mn\n0.992955 0.323792 0.365644 Mn\n-0.000632 0.668903 0.615810 Mn\n0.657159 0.998316 0.374203 B\n0.997370 0.665504 0.124004 B\n0.001685 0.342842 0.874203 B\n0.334496 0.002631 0.624004 B\n0.751252 0.933017 0.084008 O\n0.066984 0.248749 0.584008 O\n0.255564 0.068629 0.902274 O\n0.031030 0.583908 0.834970 O\n0.581278 0.034231 0.652769 O\n0.272992 0.641396 0.138826 O\n0.358605 0.727009 0.638826 O\n0.628687 0.275131 0.389116 O\n0.724870 0.371315 0.889116 O\n0.416094 0.968971 0.334970 O\n0.965770 0.418723 0.152769 O\n0.931372 0.744437 0.402274 O\n",
"nsites": 24,
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"elements": [
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"density": 3.3093821743367635,
"density_atomic": 0.09907956796974593,
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"formula_full": "Li4 Mn4 B4 O12",
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"formula_anonymous": "ABCD3",
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{
"id": "jvasp-32151",
"created_at": "2022-09-04T14:36:54.488790Z",
"updated_at": "2022-09-04T14:36:54.488804Z",
"structure_string": "H6 Pb1 C1 N1 Cl3\n1.0\n5.701466 -0.000060 0.120984\n-0.000061 5.644089 0.000134\n0.122329 0.000141 5.777092\nH Pb C N Cl\n6 1 1 1 3\ndirect\n0.939945 0.999930 0.758004 H\n0.803881 0.159767 0.996698 H\n0.803836 0.840168 0.996738 H\n0.229496 0.149687 0.020615 H\n0.229468 0.850160 0.020632 H\n0.107129 0.999935 0.243173 H\n0.482203 0.499944 0.492384 Pb\n0.902360 0.999952 0.945536 C\n0.129992 0.999932 0.064428 N\n0.434075 0.499938 0.986918 Cl\n0.440091 0.999946 0.529317 Cl\n0.975511 0.499941 0.441336 Cl\n",
"nsites": 12,
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{
"id": "jvasp-7130",
"created_at": "2022-09-04T14:38:32.447240Z",
"updated_at": "2022-09-04T14:38:32.447260Z",
"structure_string": "H6 Pb1 C1 N1 Cl3\n1.0\n5.701355 0.000051 0.120204\n0.000049 5.643609 -0.000216\n0.122026 -0.000209 5.776681\nH Pb C N Cl\n6 1 1 1 3\ndirect\n0.940255 0.999896 0.757797 H\n0.803901 0.159785 -0.003676 H\n0.803866 0.840148 -0.003628 H\n0.229469 0.149702 0.020825 H\n0.229446 0.850152 0.020858 H\n0.106812 0.999979 0.243247 H\n0.482234 0.499940 0.492520 Pb\n0.902437 -0.000057 0.945299 C\n0.129912 0.999944 0.064517 N\n0.434063 0.499941 0.987086 Cl\n0.440049 0.999939 0.529559 Cl\n0.975535 0.499930 0.441377 Cl\n",
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{
"id": "jvasp-19040",
"created_at": "2022-09-04T14:38:14.054899Z",
"updated_at": "2022-09-04T14:38:14.054921Z",
"structure_string": "Sm4 Ti4 O14\n1.0\n6.297702 -0.000000 3.635979\n2.099234 5.937529 3.635979\n0.000000 0.000000 7.271959\nSm Ti O\n4 4 14\ndirect\n0.500000 0.500000 0.500000 Sm\n-0.000000 0.500000 0.500000 Sm\n0.500000 -0.000000 0.500000 Sm\n0.500000 0.500000 0.000000 Sm\n0.000000 0.000000 0.000000 Ti\n-0.000000 -0.000000 0.500000 Ti\n0.500000 0.000000 0.000000 Ti\n-0.000000 0.500000 0.000000 Ti\n0.077068 0.672932 0.077069 O\n0.672932 0.077068 0.672932 O\n0.672932 0.077068 0.077068 O\n0.624999 0.625000 0.625000 O\n0.922931 0.327068 0.327069 O\n0.327068 0.922932 0.327069 O\n0.327068 0.327068 0.922932 O\n0.922931 0.922932 0.327069 O\n0.922931 0.327068 0.922932 O\n0.077068 0.672932 0.672932 O\n0.327068 0.922932 0.922932 O\n0.375000 0.375000 0.375000 O\n0.672931 0.672932 0.077069 O\n0.077068 0.077068 0.672932 O\n",
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]
}