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{
"id": "jvasp-99875",
"created_at": "2022-09-04T14:36:34.584956Z",
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"structure_string": "Ca2 In2 I6\n1.0\n7.804033 -0.012340 -0.000000\n-6.481102 4.347227 0.000000\n0.000000 -0.000000 11.607184\nCa In I\n2 2 6\ndirect\n0.000000 0.000000 0.000000 Ca\n0.000000 0.000000 0.500000 Ca\n0.256692 0.743309 0.250000 In\n0.743308 0.256692 0.750000 In\n0.638541 0.361460 0.054126 I\n0.361460 0.638541 0.945874 I\n0.361460 0.638541 0.554126 I\n0.638541 0.361460 0.445874 I\n0.927968 0.072032 0.250000 I\n0.072033 0.927969 0.750000 I\n",
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{
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"structure_string": "Ca2 In2 Br6\n1.0\n4.245547 -0.000000 0.000000\n-2.122773 6.986158 -0.000000\n-0.000000 0.000000 10.868456\nCa In Br\n2 2 6\ndirect\n0.500000 0.000000 0.000000 Ca\n0.500000 0.000000 0.500000 Ca\n0.758867 0.517731 0.750000 In\n0.241135 0.482269 0.250000 In\n0.863668 0.727333 0.451586 Br\n0.136334 0.272668 0.548414 Br\n0.136334 0.272668 0.951586 Br\n0.863668 0.727333 0.048414 Br\n0.433832 0.867662 0.750000 Br\n0.566169 0.132338 0.250000 Br\n",
"nsites": 10,
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{
"id": "jvasp-99754",
"created_at": "2022-09-04T14:36:14.876688Z",
"updated_at": "2022-09-04T14:36:14.876718Z",
"structure_string": "Ca2 In1 Pb1\n1.0\n4.741902 0.000000 2.737738\n1.580634 4.470708 2.737738\n-0.000000 -0.000000 5.475476\nCa In Pb\n2 1 1\ndirect\n0.749999 0.750000 0.750001 Ca\n0.250000 0.250000 0.250000 Ca\n0.499999 0.500000 0.500001 In\n0.000000 0.000000 0.000000 Pb\n",
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{
"id": "jvasp-101548",
"created_at": "2022-09-04T14:36:56.893215Z",
"updated_at": "2022-09-04T14:36:56.893239Z",
"structure_string": "Ca2 In1 Hg1\n1.0\n4.652440 -0.000000 2.686087\n1.550813 4.386362 2.686087\n0.000000 -0.000000 5.372175\nCa In Hg\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Ca\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 Hg\n",
"nsites": 4,
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"elements": [
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"density_atomic": 0.03648586008359431,
"volume": 109.63151179211425,
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{
"id": "jvasp-77045",
"created_at": "2022-09-04T14:37:11.248497Z",
"updated_at": "2022-09-04T14:37:11.248524Z",
"structure_string": "Ca2 In1 Hg1\n1.0\n-11.828503 5.386874 1.967538\n-8.163215 2.027444 3.979689\n-6.609588 6.421764 1.288728\nCa In Hg\n2 1 1\ndirect\n0.749636 0.000193 0.000192 Ca\n0.250364 -0.000192 -0.000192 Ca\n0.000000 0.000000 0.000000 In\n0.500000 0.000000 -0.000000 Hg\n",
"nsites": 4,
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"density": 5.993803877443115,
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"volume": 109.58808275534807,
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"formula_full": "Ca2 In1 Hg1",
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"spacegroup": 225
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{
"id": "jvasp-121982",
"created_at": "2022-09-04T14:38:50.551271Z",
"updated_at": "2022-09-04T14:38:50.551299Z",
"structure_string": "Ca2 I4 O8\n1.0\n9.177466 0.000000 0.000000\n-0.000000 3.584682 1.084163\n0.000000 -0.745228 7.054594\nCa I O\n2 4 8\ndirect\n0.500000 -0.000000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.864914 0.731922 0.615193 I\n0.364914 0.268076 0.884806 I\n0.135086 0.268077 0.384806 I\n0.635087 0.731922 0.115194 I\n0.354260 0.464725 0.604152 O\n0.854260 0.535273 0.895847 O\n0.645741 0.535273 0.395847 O\n0.145741 0.464726 0.104152 O\n0.050756 -0.039490 0.677805 O\n0.550756 0.039489 0.822195 O\n0.949244 0.039489 0.322195 O\n0.449244 -0.039490 0.177805 O\n",
"nsites": 14,
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"density": 4.962702422260757,
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"volume": 239.49905089471218,
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"formula_full": "Ca2 I4 O8",
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"formula_anonymous": "AB2C4",
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{
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"structure_string": "Ca2 Ho2 Ti4 O12\n1.0\n5.341652 0.000000 0.000000\n0.000000 5.565689 0.000000\n0.000000 0.000000 7.667888\nCa Ho Ti O\n2 2 4 12\ndirect\n0.488447 0.196139 0.000000 Ca\n0.988447 0.803861 0.500000 Ca\n0.016712 0.684027 0.000000 Ho\n0.516712 0.315973 0.500000 Ho\n0.000676 0.246257 0.750223 Ti\n0.000676 0.246257 0.249778 Ti\n0.500675 0.753743 0.250223 Ti\n0.500675 0.753743 0.749778 Ti\n0.795333 0.541480 0.701801 O\n0.691191 0.054954 0.696610 O\n0.691191 0.054954 0.303390 O\n0.607237 0.778851 0.000000 O\n0.413282 0.718599 0.500000 O\n0.191191 0.945046 0.803390 O\n0.295333 0.458521 0.798200 O\n0.191191 0.945046 0.196610 O\n0.795333 0.541480 0.298199 O\n0.107237 0.221150 0.500000 O\n0.295333 0.458521 0.201801 O\n0.913282 0.281402 0.000000 O\n",
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"formula_full": "Ca2 Ho2 Ti4 O12",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 31
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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",
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],
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"density": 6.308150169960264,
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"volume": 216.3181339500514,
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"formula_full": "Ca2 Ho2 Mn4 O12",
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{
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"structure_string": "Ca2 Hg6\n1.0\n3.340613 -5.786111 0.000000\n3.340613 5.786111 0.000000\n-0.000000 0.000000 5.165777\nCa Hg\n2 6\ndirect\n0.666667 0.333333 0.250000 Ca\n0.333333 0.666667 0.750000 Ca\n0.835174 0.670348 0.750000 Hg\n0.835174 0.164825 0.750000 Hg\n0.329651 0.164825 0.750000 Hg\n0.164825 0.329651 0.250000 Hg\n0.164825 0.835174 0.250000 Hg\n0.670348 0.835174 0.250000 Hg\n",
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"formula_full": "Ca2 Hg6",
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{
"id": "jvasp-90742",
"created_at": "2022-09-04T14:35:52.340893Z",
"updated_at": "2022-09-04T14:35:52.340921Z",
"structure_string": "Ca2 Hg6\n1.0\n0.000000 0.000000 -5.166216\n-3.341101 -5.785284 -0.000000\n-3.341101 5.785284 0.000000\nCa Hg\n2 6\ndirect\n0.750001 0.666651 0.333349 Ca\n0.250000 0.333349 0.666651 Ca\n0.750001 0.164821 0.329757 Hg\n0.750001 0.164766 0.835234 Hg\n0.750001 0.670243 0.835179 Hg\n0.250000 0.835179 0.670243 Hg\n0.250000 0.835234 0.164766 Hg\n0.250000 0.329757 0.164821 Hg\n",
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{
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"created_at": "2022-09-04T14:37:09.291978Z",
"updated_at": "2022-09-04T14:37:09.291998Z",
"structure_string": "Ca2 Hg2 Pb2\n1.0\n2.583387 -4.474557 -0.000000\n2.583387 4.474557 -0.000000\n0.000000 0.000000 7.236676\nCa Hg Pb\n2 2 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.000000 0.000000 0.500000 Ca\n0.666668 0.333334 0.750000 Hg\n0.333334 0.666668 0.250000 Hg\n0.666668 0.333334 0.250000 Pb\n0.333334 0.666668 0.750000 Pb\n",
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{
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"structure_string": "Ca2 Hg1 Pb1\n1.0\n0.000000 3.830884 3.830884\n3.830884 -0.000000 3.830884\n3.830884 3.830884 -0.000000\nCa Hg Pb\n2 1 1\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.250000 0.250000 0.250000 Hg\n0.749998 0.749998 0.749998 Pb\n",
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}