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{
"id": "jvasp-57598",
"created_at": "2022-09-04T14:37:29.120385Z",
"updated_at": "2022-09-04T14:37:29.120405Z",
"structure_string": "Ba4 Ho1 Ru3 O12\n1.0\n5.660664 0.002032 8.650442\n2.580313 5.038364 8.650442\n0.003323 0.002032 10.337953\nBa Ho Ru O\n4 1 3 12\ndirect\n0.714126 0.714125 0.714128 Ba\n0.285873 0.285873 0.285874 Ba\n0.129256 0.129255 0.129256 Ba\n0.870743 0.870743 0.870746 Ba\n0.000000 0.000000 0.000000 Ho\n0.413318 0.413318 0.413319 Ru\n0.500000 0.499999 0.500001 Ru\n0.586681 0.586681 0.586683 Ru\n0.386902 0.853169 0.386903 O\n0.780974 0.307815 0.780975 O\n0.219025 0.692183 0.219026 O\n0.692184 0.219025 0.219026 O\n0.780974 0.780973 0.307817 O\n0.613097 0.146829 0.613098 O\n0.613097 0.613097 0.146830 O\n0.853170 0.386902 0.386903 O\n0.146829 0.613097 0.613098 O\n0.219025 0.219025 0.692185 O\n0.386902 0.386902 0.853171 O\n0.307815 0.780973 0.780975 O\n",
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{
"id": "jvasp-94262",
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"updated_at": "2022-09-04T14:36:15.586412Z",
"structure_string": "La2 P6\n1.0\n5.839615 -0.000000 -0.000000\n-2.919808 5.057255 0.000000\n-0.000000 0.000000 5.659130\nLa P\n2 6\ndirect\n0.666668 0.333333 0.250000 La\n0.333334 0.666668 0.750000 La\n0.863049 0.136953 0.750000 P\n0.273904 0.136953 0.750000 P\n0.863047 0.726096 0.750000 P\n0.136951 0.863048 0.250000 P\n0.726098 0.863048 0.250000 P\n0.136952 0.273903 0.250000 P\n",
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{
"id": "jvasp-45531",
"created_at": "2022-09-04T14:37:10.291189Z",
"updated_at": "2022-09-04T14:37:10.291203Z",
"structure_string": "Ca2 Ho2 Mn4 O12\n1.0\n5.271271 0.000000 0.000000\n0.000000 5.471409 0.000000\n0.000000 0.000000 7.500296\nCa Ho Mn O\n2 2 4 12\ndirect\n0.488504 0.697012 0.000000 Ca\n0.988503 0.302988 0.500000 Ca\n0.016563 0.184823 0.000000 Ho\n0.516563 0.815178 0.500000 Ho\n0.000635 0.745583 0.749878 Mn\n0.000635 0.745583 0.250123 Mn\n0.500635 0.254417 0.249878 Mn\n0.500635 0.254417 0.750123 Mn\n0.791747 0.039638 0.705311 O\n0.696292 0.551795 0.701140 O\n0.696292 0.551795 0.298861 O\n0.598810 0.272484 0.000000 O\n0.418784 0.223390 0.500000 O\n0.196292 0.448205 0.798861 O\n0.291747 0.960363 0.794690 O\n0.196292 0.448205 0.201140 O\n0.791747 0.039638 0.294690 O\n0.098810 0.727517 0.500000 O\n0.291747 0.960363 0.205310 O\n0.918784 0.776610 0.000000 O\n",
"nsites": 20,
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"density": 6.308150169960264,
"density_atomic": 0.09245641886231355,
"volume": 216.3181339500514,
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"formula_full": "Ca2 Ho2 Mn4 O12",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 31
},
{
"id": "jvasp-27654",
"created_at": "2022-09-04T14:37:18.089518Z",
"updated_at": "2022-09-04T14:37:18.089532Z",
"structure_string": "Mn6 Zn4 O16\n1.0\n2.893798 -5.012204 -0.000000\n2.893798 5.012204 -0.000000\n0.000000 -0.000000 9.318819\nMn Zn O\n6 4 16\ndirect\n0.673084 0.836542 0.754851 Mn\n0.836542 0.673084 0.254851 Mn\n0.163459 0.836542 0.754851 Mn\n0.836542 0.163459 0.254851 Mn\n0.326917 0.163458 0.254851 Mn\n0.163458 0.326917 0.754851 Mn\n0.333334 0.666667 0.078386 Zn\n0.666667 0.333334 0.578386 Zn\n0.666667 0.333334 0.967543 Zn\n0.333334 0.666667 0.467543 Zn\n0.481970 0.518031 0.637431 O\n0.963941 0.481971 0.137431 O\n0.333334 0.666667 0.862064 O\n0.000000 0.000000 0.148977 O\n0.000000 0.000000 0.648977 O\n0.518031 0.481970 0.137431 O\n0.036060 0.518030 0.637431 O\n0.157430 0.842571 0.357560 O\n0.157429 0.314860 0.357560 O\n0.314860 0.157429 0.857560 O\n0.842571 0.157430 0.857560 O\n0.481971 0.963941 0.637431 O\n0.685141 0.842571 0.357560 O\n0.842571 0.685141 0.857560 O\n0.518030 0.036060 0.137431 O\n0.666667 0.333334 0.362064 O\n",
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"formula_full": "Mn6 Zn4 O16",
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{
"id": "jvasp-12287",
"created_at": "2022-09-04T14:36:51.481707Z",
"updated_at": "2022-09-04T14:36:51.481737Z",
"structure_string": "Zr4 Mn4 Ge4\n1.0\n3.754457 0.000000 0.000000\n-0.000000 6.709582 0.000000\n0.000000 0.000000 7.832930\nZr Mn Ge\n4 4 4\ndirect\n0.250000 0.533808 0.680169 Zr\n0.250000 0.033808 0.819831 Zr\n0.750001 0.966191 0.180169 Zr\n0.750001 0.466192 0.319831 Zr\n0.750001 0.866143 0.563608 Mn\n0.250000 0.133857 0.436392 Mn\n0.750001 0.366143 0.936392 Mn\n0.250000 0.633856 0.063608 Mn\n0.750001 0.737061 0.876949 Ge\n0.250000 0.762939 0.376949 Ge\n0.250000 0.262939 0.123051 Ge\n0.750001 0.237061 0.623051 Ge\n",
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"volume": 197.31806370032987,
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"formula_full": "Zr4 Mn4 Ge4",
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"formula_anonymous": "ABC",
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"spacegroup": 62
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{
"id": "jvasp-57862",
"created_at": "2022-09-04T14:38:29.730592Z",
"updated_at": "2022-09-04T14:38:29.730622Z",
"structure_string": "Sm6 Ru2 O14\n1.0\n6.530169 -0.001920 0.000000\n-2.400021 6.073138 -0.000000\n-0.000000 0.000000 7.488680\nSm Ru O\n6 2 14\ndirect\n0.000000 0.000000 0.000000 Sm\n0.528510 0.085398 0.250000 Sm\n0.471491 0.914602 0.750000 Sm\n0.085398 0.528510 0.250000 Sm\n0.914602 0.471490 0.750000 Sm\n0.000000 0.000000 0.500000 Sm\n0.500000 0.500000 0.000000 Ru\n0.500000 0.500000 0.500000 Ru\n0.439428 0.186037 0.541401 O\n0.560573 0.813963 0.041401 O\n0.813964 0.560572 0.041401 O\n0.586098 0.586098 0.750000 O\n0.439428 0.186037 0.958598 O\n0.813964 0.560572 0.458599 O\n0.186037 0.439428 0.958598 O\n0.159360 0.896210 0.250000 O\n0.840640 0.103790 0.750000 O\n0.896210 0.159360 0.250000 O\n0.103790 0.840640 0.750000 O\n0.413903 0.413903 0.250000 O\n0.560573 0.813963 0.458599 O\n0.186037 0.439428 0.541401 O\n",
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"density": 7.427628000407356,
"density_atomic": 0.07408500284351878,
"volume": 296.95618756292777,
"volume_molar": 8.128690732076874,
"formula_full": "Sm6 Ru2 O14",
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"spacegroup": 63
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{
"id": "jvasp-107341",
"created_at": "2022-09-04T14:36:52.539761Z",
"updated_at": "2022-09-04T14:36:52.539781Z",
"structure_string": "Fe4 Te3 Se1\n1.0\n3.625673 -0.000000 0.000000\n0.000000 6.382534 0.000000\n-0.000000 -0.000000 7.239931\nFe Te Se\n4 3 1\ndirect\n0.500000 0.008957 -0.000000 Fe\n0.500000 0.001258 0.500000 Fe\n-0.000000 0.004842 0.754220 Fe\n-0.000000 0.004842 0.245780 Fe\n-0.000000 0.287891 0.500000 Te\n0.500000 0.717915 0.753213 Te\n0.500000 0.717915 0.246787 Te\n-0.000000 0.256378 -0.000000 Se\n",
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"formula_full": "Fe4 Te3 Se1",
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"formula_anonymous": "AB3C4",
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"spacegroup": 25
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{
"id": "jvasp-20801",
"created_at": "2022-09-04T14:37:06.363829Z",
"updated_at": "2022-09-04T14:37:06.363850Z",
"structure_string": "Cr8 Te12\n1.0\n3.435563 -5.950571 -0.000000\n3.435563 5.950571 -0.000000\n0.000000 0.000000 12.287873\nCr Te\n8 12\ndirect\n0.666667 0.333333 0.750000 Cr\n0.333333 0.666667 0.250000 Cr\n0.000000 0.000000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.666667 0.333333 0.006554 Cr\n0.666667 0.333333 0.493446 Cr\n0.333333 0.666667 0.993446 Cr\n0.333333 0.666667 0.506554 Cr\n0.667343 0.669940 0.123621 Te\n0.002597 0.669940 0.376379 Te\n0.330059 0.332656 0.376379 Te\n0.667343 0.997402 0.376379 Te\n0.997402 0.667343 0.876379 Te\n0.669940 0.667343 0.623621 Te\n0.332656 0.330059 0.876379 Te\n0.997402 0.330059 0.623621 Te\n0.330059 0.997402 0.123621 Te\n0.332657 0.002597 0.623621 Te\n0.669940 0.002597 0.876379 Te\n0.002597 0.332657 0.123621 Te\n",
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{
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"structure_string": "Y1 Al2 Si2\n1.0\n2.110657 -3.655765 0.000000\n2.110657 3.655765 -0.000000\n-0.000000 -0.000000 6.604364\nY Al Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Y\n0.666668 0.333333 0.645469 Al\n0.333333 0.666668 0.354531 Al\n0.666668 0.333333 0.260031 Si\n0.333333 0.666668 0.739968 Si\n",
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{
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"created_at": "2022-09-04T14:37:19.997507Z",
"updated_at": "2022-09-04T14:37:19.997524Z",
"structure_string": "Mn3 Zn2 O8\n1.0\n4.817736 0.213767 -1.107927\n-0.838413 4.982996 -2.684341\n0.279441 -0.189557 5.658965\nMn Zn O\n3 2 8\ndirect\n0.500001 1.000000 0.000001 Mn\n0.000000 0.744844 0.000000 Mn\n0.000000 0.255157 0.000000 Mn\n0.599442 0.707503 0.415004 Zn\n0.400559 0.292498 0.584995 Zn\n0.097668 0.393827 0.787655 O\n0.902334 0.606173 0.212344 O\n0.130401 0.899065 0.798130 O\n0.869600 0.100935 0.201870 O\n0.365701 0.341500 0.228807 O\n0.365702 0.887309 0.228808 O\n0.634300 0.112692 0.771192 O\n0.634300 0.658501 0.771192 O\n",
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{
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{
"id": "jvasp-14863",
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"updated_at": "2022-09-04T14:36:03.904771Z",
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]
}