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{
"id": "jvasp-25599",
"created_at": "2022-09-04T14:38:18.976590Z",
"updated_at": "2022-09-04T14:38:18.976603Z",
"structure_string": "Cd2 Au4 F24\n1.0\n6.836310 0.115850 -2.466632\n-2.281453 6.722074 -1.562537\n-0.276287 -0.376261 9.440600\nCd Au F\n2 4 24\ndirect\n0.485290 0.235290 0.250000 Cd\n0.514710 0.764710 0.750000 Cd\n0.394431 0.246939 0.646926 Au\n0.899988 0.252495 0.146926 Au\n0.605569 0.753061 0.353074 Au\n0.100012 0.747504 0.853074 Au\n0.750245 0.576517 0.431387 F\n0.816537 0.212221 0.316198 F\n0.354869 0.681141 0.931387 F\n0.396023 0.500339 0.183802 F\n0.945784 0.472182 0.720299 F\n0.603977 0.499660 0.816198 F\n0.054216 0.527818 0.279701 F\n0.251883 0.225485 0.779701 F\n0.026754 0.714009 0.022616 F\n0.748117 0.774515 0.220299 F\n0.734235 0.969372 0.012949 F\n0.183463 0.787779 0.683802 F\n0.265765 0.030627 -0.012949 F\n0.558946 0.087027 0.736403 F\n0.441053 0.912972 0.263597 F\n0.645131 0.318859 0.068613 F\n0.249754 0.423482 0.568613 F\n-0.026754 0.285991 0.977383 F\n0.191393 0.004138 0.477384 F\n0.543576 0.278714 0.512949 F\n0.149375 0.177456 0.236403 F\n0.850624 0.822543 0.763597 F\n0.456424 0.721285 0.487051 F\n0.808608 -0.004138 0.522617 F\n",
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{
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"structure_string": "K8 Au12 S10\n1.0\n4.807713 -8.327202 0.000000\n4.807713 8.327202 0.000000\n0.000000 0.000000 9.942731\nK Au S\n8 12 10\ndirect\n0.579773 0.933555 0.750000 K\n0.066445 0.646218 0.750000 K\n0.353782 0.420227 0.750000 K\n0.420227 0.353782 0.250000 K\n0.646218 0.066445 0.250000 K\n0.000000 0.000000 0.000000 K\n0.000000 0.000000 0.500000 K\n0.933555 0.579773 0.250000 K\n0.555633 0.719834 0.084395 Au\n0.719834 0.555633 0.915605 Au\n0.835798 0.280165 0.584395 Au\n0.444367 0.164201 0.584395 Au\n0.444367 0.164201 0.915605 Au\n0.835798 0.280165 0.915605 Au\n0.280165 0.835798 0.084395 Au\n0.719834 0.555633 0.584395 Au\n0.555633 0.719834 0.415605 Au\n0.280165 0.835798 0.415605 Au\n0.164201 0.444367 0.415605 Au\n0.164201 0.444367 0.084395 Au\n0.971600 0.223788 0.750000 S\n0.252188 0.028400 0.750000 S\n0.333333 0.666667 0.550517 S\n0.333333 0.666667 0.949483 S\n0.666667 0.333333 0.050517 S\n0.666667 0.333333 0.449483 S\n0.028400 0.252188 0.250000 S\n0.223788 0.971600 0.250000 S\n0.747811 0.776211 0.250000 S\n0.776211 0.747811 0.750000 S\n",
"nsites": 30,
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"elements": [
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"density_atomic": 0.03768321387502284,
"volume": 796.1104405663388,
"volume_molar": 15.980963778653688,
"formula_full": "K8 Au12 S10",
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},
{
"id": "jvasp-25868",
"created_at": "2022-09-04T14:38:19.149888Z",
"updated_at": "2022-09-04T14:38:19.149914Z",
"structure_string": "Ba6 Bi4 Te2 O18\n1.0\n3.130436 -5.422074 0.000000\n3.130436 5.422074 -0.000000\n-0.000000 -0.000000 14.906645\nBa Bi Te O\n6 4 2 18\ndirect\n0.333334 0.666668 0.083902 Ba\n0.666668 0.333334 0.916099 Ba\n0.333334 0.666668 0.583902 Ba\n0.666668 0.333334 0.416098 Ba\n0.000000 0.000000 0.250000 Ba\n0.000000 0.000000 0.750000 Ba\n0.333334 0.666668 0.334171 Bi\n0.666668 0.333334 0.665829 Bi\n0.333334 0.666668 0.834172 Bi\n0.666668 0.333334 0.165829 Bi\n0.000000 0.000000 0.000000 Te\n0.000000 0.000000 0.500000 Te\n0.288432 0.210170 0.575681 O\n0.000000 0.442638 0.750000 O\n0.442638 0.442638 0.250000 O\n0.557363 0.000001 0.250000 O\n0.288432 0.078262 0.075681 O\n0.210171 0.921739 0.424319 O\n0.078262 0.288432 0.424319 O\n0.557363 0.557363 0.750000 O\n0.210170 0.288432 0.924319 O\n0.711569 0.789831 0.424319 O\n0.789831 0.711569 0.075681 O\n0.789830 0.078263 0.575681 O\n0.921739 0.210171 0.075681 O\n0.078263 0.789830 0.924319 O\n0.000001 0.557363 0.250000 O\n0.921739 0.711569 0.575681 O\n0.442638 0.000000 0.750000 O\n0.711569 0.921739 0.924319 O\n",
"nsites": 30,
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"elements": [
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"density_atomic": 0.059284488931450594,
"volume": 506.0345554245794,
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"formula_full": "Ba6 Bi4 Te2 O18",
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},
{
"id": "jvasp-22909",
"created_at": "2022-09-04T14:38:20.311624Z",
"updated_at": "2022-09-04T14:38:20.311649Z",
"structure_string": "Ba6 Ca2 Ir4 O18\n1.0\n5.940578 -0.002137 -0.038606\n-2.968083 5.145966 -0.038606\n0.049977 0.086483 14.669669\nBa Ca Ir O\n6 2 4 18\ndirect\n0.334599 0.667985 0.088251 Ba\n0.332016 0.665402 0.411748 Ba\n0.999831 0.000168 0.250000 Ba\n0.000170 0.999831 0.750000 Ba\n0.667985 0.334597 0.588251 Ba\n0.665403 0.332014 0.911748 Ba\n0.000000 0.000000 0.000000 Ca\n0.000000 -0.000000 0.500000 Ca\n0.336097 0.669332 0.663211 Ir\n0.663904 0.330668 0.336788 Ir\n0.669332 0.336096 0.163211 Ir\n0.330669 0.663904 0.836788 Ir\n0.981192 0.490772 0.251871 O\n0.509228 0.018809 0.248129 O\n0.018810 0.509228 0.748129 O\n0.351151 0.172985 0.410032 O\n0.490730 0.509270 0.750000 O\n0.173134 0.816560 0.911899 O\n0.183441 0.826867 0.588100 O\n0.826867 0.183439 0.088100 O\n0.816561 0.173133 0.411899 O\n0.637811 0.816348 0.913932 O\n0.183653 0.362190 0.586068 O\n0.362190 0.183652 0.086068 O\n0.816349 0.637810 0.413932 O\n0.172985 0.351151 0.910032 O\n0.648850 0.827015 0.589967 O\n0.827016 0.648849 0.089967 O\n0.509271 0.490729 0.250000 O\n0.490773 0.981191 0.751871 O\n",
"nsites": 30,
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"elements": [
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"Ca",
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],
"chemical_system": "Ba-Ca-Ir-O",
"density": 7.262011915750071,
"density_atomic": 0.06690475938587699,
"volume": 448.3985933941306,
"volume_molar": 9.001064820018202,
"formula_full": "Ba6 Ca2 Ir4 O18",
"formula_reduced": "Ba3CaIr2O9",
"formula_anonymous": "AB2C3D9",
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"spacegroup": 194
},
{
"id": "jvasp-22894",
"created_at": "2022-09-04T14:38:19.543485Z",
"updated_at": "2022-09-04T14:38:19.543495Z",
"structure_string": "Rb4 Si6 Sn2 O18\n1.0\n3.517550 -6.092576 -0.000000\n3.517550 6.092576 -0.000000\n-0.000000 0.000000 10.177131\nRb Si Sn O\n4 6 2 18\ndirect\n0.333333 0.666667 0.940538 Rb\n0.666667 0.333333 0.440538 Rb\n0.333333 0.666667 0.559462 Rb\n0.666667 0.333333 0.059462 Rb\n0.134370 0.751749 0.250000 Si\n0.248251 0.382622 0.250000 Si\n0.382622 0.134370 0.750000 Si\n0.865630 0.248251 0.750000 Si\n0.617378 0.865629 0.250000 Si\n0.751749 0.617378 0.750000 Si\n0.000000 0.000000 0.000000 Sn\n0.000000 0.000000 0.500000 Sn\n0.227447 0.255296 0.386181 O\n0.912473 0.506710 0.750000 O\n0.087527 0.493289 0.250000 O\n0.405762 0.912473 0.250000 O\n0.493289 0.405763 0.750000 O\n0.255296 0.027849 0.886181 O\n0.027849 0.772553 0.386181 O\n0.772553 0.744704 0.886181 O\n0.227447 0.255296 0.113819 O\n0.744704 0.972151 0.386181 O\n0.744704 0.972151 0.113819 O\n0.972151 0.227446 0.613819 O\n0.772553 0.744704 0.613819 O\n0.594238 0.087527 0.750000 O\n0.027849 0.772553 0.113819 O\n0.255296 0.027849 0.613819 O\n0.972151 0.227446 0.886181 O\n0.506711 0.594237 0.250000 O\n",
"nsites": 30,
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],
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"density_atomic": 0.06877405941507868,
"volume": 436.2109820933809,
"volume_molar": 8.756413117413931,
"formula_full": "Rb4 Si6 Sn2 O18",
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"formula_anonymous": "AB2C3D9",
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"spacegroup": 176
},
{
"id": "jvasp-31907",
"created_at": "2022-09-04T14:38:06.948513Z",
"updated_at": "2022-09-04T14:38:06.948538Z",
"structure_string": "Os2 Se4 Cl24\n1.0\n8.036220 0.023061 -2.712342\n-1.716603 7.850773 -2.712342\n-0.019690 -0.024533 12.049259\nOs Se Cl\n2 4 24\ndirect\n0.665006 0.665006 0.330011 Os\n0.415006 0.915006 0.830011 Os\n0.477798 0.036244 0.497417 Se\n0.786244 0.727797 0.997417 Se\n0.211173 0.269619 0.997417 Se\n0.019619 0.461173 0.497417 Se\n0.039725 0.861221 0.151482 Cl\n0.626552 0.788868 0.177843 Cl\n0.937551 0.627681 0.329960 Cl\n0.212820 0.028779 0.489653 Cl\n0.377681 0.187551 0.829960 Cl\n0.301724 0.951841 0.988672 Cl\n0.611221 0.289725 0.651482 Cl\n0.138976 0.801291 0.677843 Cl\n0.964962 0.136614 0.837189 Cl\n0.786830 0.936947 0.488672 Cl\n0.686947 0.036830 0.988672 Cl\n0.886614 0.214962 0.337189 Cl\n0.276833 0.460875 0.489653 Cl\n0.210876 0.526833 0.989653 Cl\n0.452279 0.642409 0.829961 Cl\n0.111757 0.290261 0.151482 Cl\n0.551291 0.388975 0.177843 Cl\n0.701842 0.551724 0.488672 Cl\n0.450574 0.122227 0.337189 Cl\n0.538868 0.876552 0.677843 Cl\n0.778779 0.462820 0.989653 Cl\n0.872227 0.700574 0.837189 Cl\n0.392409 0.702279 0.329960 Cl\n0.040261 0.361757 0.651482 Cl\n",
"nsites": 30,
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"elements": [
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],
"chemical_system": "Cl-Os-Se",
"density": 3.3822081232853227,
"density_atomic": 0.0394942515862718,
"volume": 759.6042156785165,
"volume_molar": 15.248145029018087,
"formula_full": "Os2 Se4 Cl24",
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"formula_anonymous": "AB2C12",
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"spacegroup": 43
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{
"id": "jvasp-88529",
"created_at": "2022-09-04T14:38:06.959814Z",
"updated_at": "2022-09-04T14:38:06.959844Z",
"structure_string": "Cr4 Hg4 H4 O18\n1.0\n5.148457 2.604528 -3.110551\n-5.148457 2.604528 3.110551\n-0.033731 0.000000 14.882498\nCr Hg H O\n4 4 4 18\ndirect\n0.758226 0.357150 0.599084 Cr\n0.357150 0.758226 0.900917 Cr\n0.241774 0.642850 0.400917 Cr\n0.642850 0.241774 0.099083 Cr\n0.968861 0.972572 0.624776 Hg\n0.972572 0.968861 0.875224 Hg\n0.031140 0.027429 0.375224 Hg\n0.027429 0.031139 0.124776 Hg\n0.591967 0.443190 0.290752 H\n0.443190 0.591967 0.209248 H\n0.408034 0.556810 0.709248 H\n0.556810 0.408034 0.790752 H\n0.729672 0.426678 0.986790 O\n0.426678 0.729672 0.513210 O\n0.270329 0.573323 0.013210 O\n0.573323 0.270329 0.486790 O\n0.274690 0.030876 0.074522 O\n0.030876 0.274690 0.425478 O\n0.725311 0.969125 0.925478 O\n0.969125 0.725310 0.574522 O\n0.017892 0.750228 0.336197 O\n0.457391 0.792197 0.329815 O\n0.207804 0.542610 0.829815 O\n0.542610 0.207804 0.670185 O\n0.750228 0.017892 0.163803 O\n0.599024 0.599024 0.750000 O\n0.249773 0.982108 0.836198 O\n0.982109 0.249773 0.663803 O\n0.792197 0.457391 0.170185 O\n0.400977 0.400976 0.250000 O\n",
"nsites": 30,
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"elements": [
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],
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"density_atomic": 0.07526696654632457,
"volume": 398.58122861289877,
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"formula_full": "Cr4 Hg4 H4 O18",
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{
"id": "jvasp-23961",
"created_at": "2022-09-04T14:37:41.485986Z",
"updated_at": "2022-09-04T14:37:41.486008Z",
"structure_string": "Rb6 Mg6 H18\n1.0\n2.945506 -5.101767 -0.000000\n2.945506 5.101767 0.000000\n0.000000 -0.000000 14.293744\nRb Mg H\n6 6 18\ndirect\n0.000000 0.000000 0.250000 Rb\n0.000000 0.000000 0.750000 Rb\n0.666668 0.333333 0.596035 Rb\n0.333333 0.666668 0.096036 Rb\n0.333333 0.666668 0.403964 Rb\n0.666668 0.333333 0.903964 Rb\n0.000000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.666668 0.333333 0.346166 Mg\n0.333333 0.666668 0.653834 Mg\n0.666668 0.333333 0.153834 Mg\n0.333333 0.666668 0.846166 Mg\n0.166069 0.833932 0.579846 H\n0.833932 0.166069 0.420154 H\n0.166069 0.833932 0.920154 H\n0.667862 0.833932 0.920154 H\n0.833932 0.667862 0.420154 H\n0.667862 0.833932 0.579846 H\n0.166069 0.332139 0.920154 H\n0.833932 0.166069 0.079846 H\n0.477255 0.522746 0.750000 H\n0.332139 0.166069 0.079846 H\n0.477255 0.954511 0.750000 H\n0.954511 0.477255 0.250000 H\n0.522746 0.477255 0.250000 H\n0.332139 0.166069 0.420154 H\n0.045490 0.522746 0.750000 H\n0.522746 0.045490 0.250000 H\n0.833932 0.667862 0.079846 H\n0.166069 0.332139 0.579846 H\n",
"nsites": 30,
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"elements": [
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],
"chemical_system": "H-Mg-Rb",
"density": 2.616013052296296,
"density_atomic": 0.06983364765881184,
"volume": 429.59233844652965,
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"formula_full": "Rb6 Mg6 H18",
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"formula_anonymous": "ABC3",
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{
"id": "jvasp-23297",
"created_at": "2022-09-04T14:37:52.381948Z",
"updated_at": "2022-09-04T14:37:52.381961Z",
"structure_string": "Sr4 Co2 Se6 O18\n1.0\n7.145161 -0.043212 -0.003347\n-0.765716 7.728670 0.039019\n-2.258560 -2.215930 8.031710\nSr Co Se O\n4 2 6 18\ndirect\n0.620974 0.486426 0.806958 Sr\n0.379026 0.513574 0.193042 Sr\n0.759963 0.912182 0.604884 Sr\n0.240036 0.087818 0.395115 Sr\n0.090939 0.340725 0.751131 Co\n0.909061 0.659275 0.248869 Co\n0.781627 0.365307 0.410168 Se\n0.102229 0.796030 0.966870 Se\n0.629608 0.923183 0.198232 Se\n0.897770 0.203970 0.033130 Se\n0.218372 0.634694 0.589831 Se\n0.370391 0.076817 0.801768 Se\n0.815567 0.408182 0.072716 O\n0.336695 0.296930 0.887907 O\n0.849668 0.000309 0.352558 O\n0.518187 0.128554 0.683431 O\n0.481812 0.871446 0.316569 O\n0.127694 0.243993 0.169520 O\n0.872305 0.756007 0.830480 O\n0.184432 0.591818 0.927284 O\n0.229005 0.406815 0.599783 O\n0.059479 0.806353 0.158192 O\n0.533272 0.290493 0.351578 O\n0.466728 0.709507 0.648422 O\n0.770994 0.593185 0.400217 O\n0.663305 0.703070 0.112093 O\n0.839193 0.381226 0.622702 O\n0.160807 0.618774 0.377298 O\n0.940520 0.193647 0.841807 O\n0.150332 -0.000309 0.647441 O\n",
"nsites": 30,
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"elements": [
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],
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"formula_full": "Sr4 Co2 Se6 O18",
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},
{
"id": "jvasp-29684",
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