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{
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{
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"structure_string": "Ba6 Fe4 Cl4 O10\n1.0\n8.228080 0.000000 -2.909064\n-4.114041 7.125726 -2.909064\n-0.000000 -0.000000 8.727196\nBa Fe Cl O\n6 4 4 10\ndirect\n0.250000 0.652866 0.402866 Ba\n0.402865 0.250000 0.652866 Ba\n0.847135 0.097135 0.750001 Ba\n0.750000 0.847135 0.097136 Ba\n0.652865 0.402865 0.250001 Ba\n0.097135 0.750000 0.847136 Ba\n0.186594 0.186594 0.186594 Fe\n0.313406 0.500000 0.000001 Fe\n0.500000 -0.000000 0.313407 Fe\n0.000000 0.313406 0.500000 Fe\n0.885390 0.500000 0.000001 Cl\n0.500000 0.000000 0.885391 Cl\n0.000000 0.885391 0.500001 Cl\n0.614610 0.614610 0.614611 Cl\n0.500000 0.000000 0.523589 O\n0.250000 0.388998 0.138999 O\n0.388998 0.138998 0.250000 O\n0.000000 0.523588 0.500001 O\n0.750000 0.111002 0.361002 O\n0.523588 0.500000 0.000001 O\n0.138998 0.250000 0.388999 O\n0.976412 0.976412 0.976414 O\n0.111002 0.361002 0.750001 O\n0.361002 0.750000 0.111003 O\n",
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{
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"structure_string": "Rb8 Mn4 O16\n1.0\n6.016144 -0.000000 0.000000\n0.000000 7.988886 0.000000\n0.000000 0.000000 10.644667\nRb Mn O\n8 4 16\ndirect\n0.250000 0.482711 0.694164 Rb\n0.250000 0.982711 0.805836 Rb\n0.749999 0.017289 0.194164 Rb\n0.749999 0.517290 0.305836 Rb\n0.749999 0.834332 0.591135 Rb\n0.250000 0.165669 0.408865 Rb\n0.749999 0.334331 0.908865 Rb\n0.250000 0.665669 0.091135 Rb\n0.749999 0.764766 0.920735 Mn\n0.749999 0.264766 0.579265 Mn\n0.250000 0.235235 0.079265 Mn\n0.250000 0.735235 0.420735 Mn\n0.975000 0.688596 0.850803 O\n0.524999 0.688596 0.850803 O\n0.025000 0.311405 0.149197 O\n0.025000 0.811405 0.350803 O\n0.524999 0.188596 0.649198 O\n0.475000 0.311405 0.149197 O\n0.250000 0.528045 0.412169 O\n0.250000 0.798074 0.569849 O\n0.250000 0.028045 0.087831 O\n0.749999 0.971956 0.912170 O\n0.250000 0.298074 0.930151 O\n0.749999 0.701927 0.069849 O\n0.475000 0.811405 0.350803 O\n0.749999 0.201927 0.430151 O\n0.749999 0.471956 0.587831 O\n0.975000 0.188596 0.649198 O\n",
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"structure_string": "Ca2 V6 P8 O28\n1.0\n0.000000 7.478854 -0.007388\n7.737086 0.000000 0.000000\n0.000000 -3.517404 -8.837671\nCa V P O\n2 6 8 28\ndirect\n0.500000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.811576 0.127791 0.473812 V\n0.188424 0.627791 0.026188 V\n0.188424 0.872210 0.526188 V\n0.811576 0.372209 0.973812 V\n0.000000 0.000000 0.000000 V\n0.000000 0.500000 0.500000 V\n0.125444 0.294816 0.810652 P\n0.874556 0.705185 0.189348 P\n0.125444 0.205184 0.310653 P\n0.874556 0.794816 0.689348 P\n0.596448 0.066583 0.705962 P\n0.596447 0.433418 0.205962 P\n0.403553 0.933418 0.294038 P\n0.403553 0.566583 0.794038 P\n0.326212 0.380108 0.822117 O\n0.603762 0.525640 0.796783 O\n0.396238 0.025640 0.703217 O\n0.396238 0.474361 0.203217 O\n0.603762 0.974361 0.296783 O\n0.010580 0.283509 0.640493 O\n0.010579 0.216491 0.140493 O\n0.989421 0.716491 0.359508 O\n0.034604 0.420790 0.889527 O\n0.965396 0.920790 0.610474 O\n0.673788 0.880108 0.677883 O\n0.989421 0.783509 0.859508 O\n0.673788 0.619893 0.177883 O\n0.273822 0.881145 0.129319 O\n0.385179 0.692826 0.910722 O\n0.614821 0.192825 0.589278 O\n0.614821 0.307175 0.089278 O\n0.385179 0.807175 0.410722 O\n0.726178 0.118856 0.870681 O\n0.273822 0.618856 0.629319 O\n0.965396 0.579210 0.110474 O\n0.726178 0.381145 0.370681 O\n0.178775 0.124050 0.896004 O\n0.821225 0.624051 0.603996 O\n0.821225 0.875950 0.103996 O\n0.178775 0.375950 0.396004 O\n0.326212 0.119892 0.322117 O\n0.034604 0.079210 0.389527 O\n",
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{
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"created_at": "2022-09-04T14:36:36.168133Z",
"updated_at": "2022-09-04T14:36:36.168150Z",
"structure_string": "Er2 Ag2 P4 Se12\n1.0\n3.307121 -5.728100 0.000000\n3.307121 5.728100 -0.000000\n0.000000 -0.000000 13.500076\nEr Ag P Se\n2 2 4 12\ndirect\n0.000000 0.000000 0.250000 Er\n0.000000 0.000000 0.750000 Er\n0.333333 0.666667 0.250000 Ag\n0.666667 0.333333 0.750000 Ag\n0.666667 0.333333 0.334749 P\n0.666667 0.333333 0.165251 P\n0.333333 0.666667 0.665251 P\n0.333333 0.666667 0.834749 P\n0.341035 0.321880 0.384047 Se\n0.678120 0.658965 0.115954 Se\n0.341035 0.019154 0.115954 Se\n0.980846 0.321880 0.115954 Se\n0.019154 0.341035 0.615954 Se\n0.658965 0.980846 0.884047 Se\n0.658965 0.678120 0.615954 Se\n0.321880 0.341035 0.884047 Se\n0.678120 0.019154 0.384047 Se\n0.019154 0.678120 0.884047 Se\n0.321880 0.980846 0.615954 Se\n0.980846 0.658965 0.384047 Se\n",
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{
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"updated_at": "2022-09-04T14:36:34.175810Z",
"structure_string": "Er2 Ag2 P4 Se12\n1.0\n3.307377 -5.728544 0.000000\n3.307377 5.728544 0.000000\n0.000000 0.000000 13.496468\nEr Ag P Se\n2 2 4 12\ndirect\n0.000000 0.000000 0.250000 Er\n0.000000 0.000000 0.750000 Er\n0.333334 0.666667 0.250000 Ag\n0.666667 0.333334 0.750000 Ag\n0.666667 0.333334 0.334771 P\n0.666667 0.333334 0.165229 P\n0.333334 0.666667 0.665229 P\n0.333334 0.666667 0.834771 P\n0.341044 0.321868 0.384063 Se\n0.678133 0.658957 0.115937 Se\n0.341044 0.019176 0.115937 Se\n0.980825 0.321868 0.115937 Se\n0.019176 0.341044 0.615937 Se\n0.658957 0.980825 0.884063 Se\n0.658957 0.678133 0.615937 Se\n0.321868 0.341044 0.884063 Se\n0.678133 0.019176 0.384063 Se\n0.019176 0.678133 0.884063 Se\n0.321868 0.980825 0.615937 Se\n0.980825 0.658957 0.384063 Se\n",
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{
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"structure_string": "Ga4 Br12\n1.0\n0.000000 8.863864 -0.060489\n5.539479 0.000000 0.000000\n0.000000 -3.390950 -10.390360\nGa Br\n4 12\ndirect\n0.703047 0.001563 0.050098 Ga\n0.296952 0.501563 0.449902 Ga\n0.296952 0.998438 0.949902 Ga\n0.703047 0.498438 0.550098 Ga\n0.832298 0.746557 0.213065 Br\n0.167701 0.246557 0.286935 Br\n0.167701 0.253443 0.786935 Br\n0.832298 0.753444 0.713065 Br\n0.831551 0.257475 0.950653 Br\n0.168449 0.757475 0.549347 Br\n0.168449 0.742525 0.049347 Br\n0.831551 0.242525 0.450653 Br\n0.500724 0.771112 0.882212 Br\n0.499275 0.271112 0.617788 Br\n0.499275 0.228888 0.117788 Br\n0.500724 0.728888 0.382212 Br\n",
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"structure_string": "Sr10 Si6\n1.0\n7.334541 -0.000000 -3.329671\n-1.511575 7.177091 -3.329671\n-0.009177 -0.011312 9.722820\nSr Si\n10 6\ndirect\n0.178459 0.037358 0.715816 Sr\n0.037357 0.537357 0.715817 Sr\n0.678459 0.178459 0.715816 Sr\n0.962643 0.462643 0.284184 Sr\n0.537357 0.678459 0.715817 Sr\n0.821541 0.962643 0.284184 Sr\n0.462643 0.321541 0.284184 Sr\n0.321541 0.821541 0.284184 Sr\n0.500000 0.500000 0.000000 Sr\n0.000000 0.000000 0.000000 Sr\n0.608633 0.108633 0.000000 Si\n0.891368 0.608633 0.000000 Si\n0.108633 0.391367 0.000000 Si\n0.391368 0.891367 0.000000 Si\n0.750000 0.750000 0.500000 Si\n0.250000 0.250000 0.500000 Si\n",
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"structure_string": "Rb2 Te12\n1.0\n6.689890 -0.108697 -1.723258\n-3.055845 6.179616 -0.458497\n-0.025734 -0.016009 12.476417\nRb Te\n2 12\ndirect\n0.873793 0.623794 0.250000 Rb\n0.126206 0.376206 0.750000 Rb\n0.156330 0.228401 0.349964 Te\n0.378436 0.806367 0.150036 Te\n0.537004 0.760067 0.406989 Te\n0.853078 0.130015 0.093011 Te\n0.462996 0.239933 0.593011 Te\n0.146922 0.869985 0.906989 Te\n0.816122 0.223586 0.442620 Te\n0.280966 0.373503 0.057379 Te\n0.183878 0.776414 0.557379 Te\n0.719034 0.626497 0.942621 Te\n0.621563 0.193634 0.849964 Te\n0.843669 0.771599 0.650036 Te\n",
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"created_at": "2022-09-04T14:36:45.808732Z",
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"structure_string": "Sm8 Cl12 O2\n1.0\n4.594551 -7.957997 0.000000\n4.594551 7.957997 0.000000\n0.000000 0.000000 6.990743\nSm Cl O\n8 12 2\ndirect\n0.807135 0.192865 0.515333 Sm\n0.614269 0.807134 0.015334 Sm\n0.192865 0.385731 0.015334 Sm\n0.807134 0.614269 0.515333 Sm\n0.385731 0.192865 0.515333 Sm\n0.192865 0.807135 0.015334 Sm\n0.666667 0.333333 0.866013 Sm\n0.333333 0.666667 0.366014 Sm\n0.135726 0.271453 0.414979 Cl\n0.864274 0.728546 0.914978 Cl\n0.271453 0.135726 0.914978 Cl\n0.135726 0.864274 0.414979 Cl\n0.022431 0.511215 0.725823 Cl\n0.511215 0.488784 0.225823 Cl\n0.977569 0.488784 0.225823 Cl\n0.864274 0.135726 0.914978 Cl\n0.488784 0.511215 0.725823 Cl\n0.511215 0.022431 0.225823 Cl\n0.488784 0.977569 0.725823 Cl\n0.728546 0.864274 0.414979 Cl\n0.333333 0.666667 0.021879 O\n0.666667 0.333333 0.521878 O\n",
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"created_at": "2022-09-04T14:35:52.578760Z",
"updated_at": "2022-09-04T14:35:52.578779Z",
"structure_string": "Si4 B4 H4 C12 N4 Cl8\n1.0\n8.070152 0.000000 0.487734\n0.000000 10.477005 0.000000\n1.570408 0.000000 6.140222\nSi B H C N Cl\n4 4 4 12 4 8\ndirect\n0.275278 0.838133 0.512039 Si\n0.724722 0.338133 0.987960 Si\n0.724722 0.161867 0.487960 Si\n0.275278 0.661867 0.012039 Si\n0.898857 0.936017 0.598825 B\n0.101144 0.436017 0.901174 B\n0.101143 0.063984 0.401174 B\n0.898857 0.563984 0.098825 B\n0.105691 0.503077 0.225302 H\n0.894309 0.003076 0.274698 H\n0.105691 -0.003076 0.725301 H\n0.894309 0.496924 0.774697 H\n0.440032 0.637147 0.224083 C\n0.313240 0.726150 0.271912 C\n0.686760 0.226149 0.228087 C\n0.686760 0.273851 0.728087 C\n0.313240 -0.226149 0.771912 C\n0.559968 0.137146 0.275917 C\n0.559968 0.362854 0.775916 C\n0.440032 -0.137146 0.724082 C\n0.457909 0.554517 0.037802 C\n0.542091 0.054517 0.462197 C\n0.542091 0.445483 0.962197 C\n0.457910 -0.054517 0.537802 C\n0.902711 0.045345 0.418039 N\n0.097289 0.545345 0.081961 N\n0.097289 -0.045345 0.581960 N\n0.902711 0.454656 0.918038 N\n0.148256 0.219630 0.488932 Cl\n0.756076 0.988058 0.871540 Cl\n0.243924 0.488057 0.628459 Cl\n0.243924 0.011943 0.128459 Cl\n0.756076 0.511943 0.371540 Cl\n-0.148256 0.780370 0.511068 Cl\n0.148256 0.280370 0.988932 Cl\n-0.148256 0.719630 0.011068 Cl\n",
"nsites": 36,
"nelements": 6,
"elements": [
"Si",
"B",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "B-C-Cl-H-N-Si",
"density": 2.090213003890476,
"density_atomic": 0.07043117666545877,
"volume": 511.13727903477314,
"volume_molar": 8.550390672307781,
"formula_full": "Si4 B4 H4 C12 N4 Cl8",
"formula_reduced": "SiBHC3NCl2",
"formula_anonymous": "ABCDE2F3",
"energy_above_hull": 4.418299174259259,
"spacegroup": 14
}
]
}