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{
"id": "mp-601200",
"created_at": "2022-09-04T14:46:33.250383Z",
"structure_string": "P4 H60 C72 I4 N4 Cl8\n1.0\n8.835566 0.000000 0.000000\n0.000000 14.402952 0.000000\n0.000000 0.000000 15.479402\nP H C I N Cl\n4 60 72 4 4 8\ndirect\n0.831806 0.321114 0.578888 P\n0.331806 0.678886 0.421112 P\n0.331806 0.821114 0.921112 P\n0.831806 0.178886 0.078888 P\n0.228466 0.869858 0.443096 H\n0.652625 0.766795 0.886535 H\n0.912684 0.519799 0.602497 H\n0.975282 0.138121 0.385521 H\n0.652625 0.733205 0.386535 H\n0.702102 0.482671 0.493983 H\n0.280310 0.114081 0.618139 H\n0.780310 0.885919 0.381861 H\n0.858910 0.522922 0.062442 H\n0.634116 0.468575 0.907156 H\n0.412684 0.480201 0.397503 H\n0.475282 0.638121 0.114479 H\n0.912684 0.980201 0.102497 H\n0.475282 0.861879 0.614479 H\n0.390565 0.771182 0.741148 H\n0.152625 0.233205 0.113465 H\n0.997113 0.609030 0.729849 H\n0.228466 0.630142 0.943096 H\n0.280310 0.385919 0.118139 H\n0.497113 0.109030 0.770151 H\n0.202102 0.517329 0.506017 H\n0.358910 0.477078 0.937558 H\n0.975282 0.361879 0.885521 H\n0.768288 0.567723 0.359971 H\n0.268288 0.432277 0.640029 H\n0.983016 0.515784 0.269094 H\n0.029153 0.530967 0.871634 H\n0.890565 0.228818 0.258852 H\n0.983016 0.984216 0.769094 H\n0.633920 0.623087 0.687164 H\n0.858910 0.977078 0.562442 H\n0.497113 0.390970 0.270151 H\n0.768288 0.932277 0.859971 H\n0.529153 0.030967 0.628366 H\n0.997113 0.890970 0.229849 H\n0.358910 0.022922 0.437558 H\n0.570604 0.708667 0.554049 H\n0.202102 0.982671 0.006017 H\n0.070604 0.291333 0.445951 H\n0.134116 0.531425 0.092844 H\n0.529153 0.469033 0.128366 H\n0.133920 0.123087 0.812836 H\n0.890565 0.271182 0.758852 H\n0.483016 0.015784 0.230906 H\n0.780310 0.614081 0.881861 H\n0.728466 0.369858 0.056904 H\n0.634116 0.031425 0.407156 H\n0.702102 0.017329 0.993983 H\n0.633920 0.876913 0.187164 H\n0.412684 0.019799 0.897503 H\n0.570604 0.791333 0.054049 H\n0.728466 0.130142 0.556904 H\n0.390565 0.728818 0.241148 H\n0.483016 0.484216 0.730906 H\n0.070604 0.208667 0.945951 H\n0.134116 0.968575 0.592844 H\n0.029153 0.969033 0.371634 H\n0.268288 0.067723 0.140029 H\n0.133920 0.376913 0.312836 H\n0.152625 0.266795 0.613465 H\n0.297025 0.540614 0.545383 C\n0.460762 0.896259 0.676483 C\n0.039331 0.099812 0.852557 C\n0.454866 0.522221 0.672208 C\n0.413396 0.845143 0.748036 C\n0.003311 0.351782 0.428077 C\n0.797025 0.040614 0.954617 C\n0.077766 0.464014 0.090300 C\n0.003311 0.148218 0.928077 C\n0.086853 0.203941 0.602041 C\n0.973370 0.535025 0.735978 C\n0.491377 0.991113 0.684280 C\n0.925399 0.484321 0.664174 C\n0.503311 0.648218 0.571923 C\n0.577766 0.964014 0.409700 C\n0.430657 0.709408 0.915332 C\n0.849547 0.373048 0.070278 C\n0.954866 0.477779 0.327792 C\n0.086853 0.296059 0.102041 C\n0.333863 0.007105 0.120777 C\n0.922478 0.040932 0.573012 C\n0.913396 0.345143 0.751964 C\n0.895947 0.111259 0.171359 C\n0.881353 0.380920 0.479695 C\n0.973370 0.964975 0.235978 C\n0.425399 0.984321 0.835826 C\n0.849547 0.126952 0.570278 C\n0.954866 0.022221 0.827792 C\n0.430657 0.790592 0.415332 C\n0.454866 0.977779 0.172208 C\n0.960762 0.396259 0.823517 C\n0.381353 0.880920 0.020305 C\n0.586853 0.703941 0.897959 C\n0.539331 0.599812 0.647443 C\n0.659399 0.617783 0.895392 C\n0.913396 0.154857 0.251964 C\n0.922478 0.459068 0.073012 C\n0.473370 0.464975 0.264022 C\n0.960762 0.103741 0.323517 C\n0.991377 0.008887 0.315720 C\n0.425399 0.515679 0.335826 C\n0.159399 0.117783 0.604608 C\n0.925399 0.015679 0.164174 C\n0.159399 0.382217 0.104608 C\n0.586853 0.796059 0.397959 C\n0.930657 0.290592 0.084668 C\n0.349547 0.626952 0.929722 C\n0.991377 0.491113 0.815720 C\n0.577766 0.535986 0.909700 C\n0.077766 0.035986 0.590300 C\n0.381353 0.619080 0.520305 C\n0.659399 0.882217 0.395392 C\n0.473370 0.035025 0.764022 C\n0.395947 0.611259 0.328641 C\n0.833863 0.507105 0.379223 C\n0.833863 0.992895 0.879223 C\n0.422478 0.959068 0.426988 C\n0.460762 0.603741 0.176483 C\n0.797025 0.459386 0.454617 C\n0.881353 0.119080 0.979695 C\n0.349547 0.873048 0.429722 C\n0.895947 0.388741 0.671359 C\n0.503311 0.851782 0.071923 C\n0.422478 0.540932 0.926988 C\n0.539331 0.900188 0.147443 C\n0.491377 0.508887 0.184280 C\n0.413396 0.654857 0.248036 C\n0.039331 0.400188 0.352557 C\n0.333863 0.492895 0.620777 C\n0.395947 0.888741 0.828641 C\n0.930657 0.209408 0.584668 C\n0.297025 0.959386 0.045383 C\n0.000816 0.762389 0.040861 I\n0.000816 0.737611 0.540861 I\n0.500816 0.237611 0.959139 I\n0.500816 0.262389 0.459139 I\n0.644112 0.184073 0.076109 N\n0.144112 0.815927 0.923891 N\n0.144112 0.684073 0.423891 N\n0.644112 0.315927 0.576109 N\n0.061182 0.718166 0.326743 Cl\n0.561182 0.218166 0.173257 Cl\n0.327929 0.293831 0.837822 Cl\n0.061182 0.781834 0.826743 Cl\n0.327929 0.206169 0.337822 Cl\n0.827929 0.793831 0.662178 Cl\n0.827929 0.706169 0.162178 Cl\n0.561182 0.281834 0.673257 Cl\n",
"nsites": 152,
"nelements": 6,
"elements": [
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"C",
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"Cl"
],
"chemical_system": "C-Cl-H-I-N-P",
"density": 1.5986058114671413,
"density_atomic": 0.07716200789831716,
"volume": 1969.8813462747512,
"volume_molar": 7.804541281424246,
"formula_full": "P4 H60 C72 I4 N4 Cl8",
"formula_reduced": "PH15C18INCl2",
"formula_anonymous": "ABCD2E15F18",
"energy": -950.34515549,
"energy_per_atom": -6.252270759802632,
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"updated_at": "2021-11-28T01:37:36.613000Z",
"spacegroup": 33
},
{
"id": "mp-1218697",
"created_at": "2022-09-04T14:46:31.428330Z",
"structure_string": "Sr12 Ca2 Y4 Ga6 Cu12 O42\n1.0\n-2.760703 8.084469 11.621947\n2.760703 -8.084469 11.621947\n2.760703 8.084469 -11.621947\nSr Ca Y Ga Cu O\n12 2 4 6 12 42\ndirect\n0.817105 0.136409 0.650945 Sr\n0.484191 0.136428 0.318047 Sr\n0.149673 0.135619 0.984862 Sr\n0.849243 0.864381 0.014055 Sr\n0.514536 0.863591 0.680697 Sr\n0.181620 0.863572 0.347763 Sr\n0.014536 0.333839 0.650945 Sr\n0.681620 0.333856 0.318047 Sr\n0.349243 0.335188 0.984862 Sr\n0.649673 0.664812 0.014055 Sr\n0.317105 0.666161 0.680697 Sr\n0.984191 0.666144 0.347763 Sr\n0.000020 0.000000 0.000020 Ca\n0.500020 0.500000 0.000020 Ca\n0.664967 0.000000 0.664967 Y\n0.335047 0.000000 0.335047 Y\n0.164967 0.500000 0.664967 Y\n0.835047 0.500000 0.335047 Y\n0.068720 0.318194 0.886914 Ga\n0.735453 0.318440 0.553894 Ga\n0.401880 0.318022 0.219902 Ga\n0.235453 0.681560 0.417013 Ga\n0.901880 0.681978 0.083857 Ga\n0.568720 0.681806 0.750526 Ga\n0.573938 0.074173 0.500385 Cu\n0.239946 0.074084 0.166375 Cu\n0.907825 0.074129 0.834299 Cu\n0.092291 0.925916 0.165862 Cu\n0.760170 0.925871 0.833696 Cu\n0.426212 0.925827 0.499766 Cu\n0.926212 0.426446 0.500385 Cu\n0.592291 0.426429 0.166375 Cu\n0.260170 0.426474 0.834299 Cu\n0.739946 0.573571 0.165862 Cu\n0.407825 0.573526 0.833696 Cu\n0.073938 0.573554 0.499766 Cu\n0.652083 0.310532 0.828851 O\n0.315045 0.315301 0.500236 O\n0.981682 0.323812 0.171705 O\n0.184935 0.684699 0.999744 O\n0.847894 0.676188 0.657870 O\n0.518319 0.689468 0.341552 O\n0.018319 0.676767 0.828851 O\n0.684935 0.685191 0.500236 O\n0.347894 0.690024 0.171705 O\n0.481682 0.309976 0.657870 O\n0.152083 0.323233 0.341552 O\n0.815045 0.314809 0.999744 O\n0.477799 0.819516 0.171590 O\n0.147599 0.807537 0.829505 O\n0.811072 0.811891 0.500553 O\n0.021968 0.192463 0.340062 O\n0.688663 0.188109 0.999181 O\n0.352075 0.180484 0.658284 O\n0.188663 0.189481 0.500553 O\n0.852075 0.193791 0.171590 O\n0.521968 0.181905 0.829505 O\n0.647599 0.818095 0.340062 O\n0.311072 0.810519 0.999181 O\n0.977799 0.806209 0.658284 O\n0.848283 0.720025 0.216089 O\n0.514771 0.720030 0.882607 O\n0.181673 0.720766 0.549925 O\n0.829159 0.279234 0.460907 O\n0.496065 0.279975 0.128259 O\n0.162577 0.279970 0.794742 O\n0.996065 0.867806 0.216089 O\n0.662577 0.867835 0.882607 O\n0.329159 0.868252 0.549925 O\n0.681673 0.131748 0.460907 O\n0.348283 0.132194 0.128259 O\n0.014771 0.132165 0.794742 O\n0.784071 0.633636 0.917708 O\n0.450864 0.632796 0.583659 O\n0.117564 0.632849 0.250413 O\n0.950864 0.367204 0.818068 O\n0.617564 0.367151 0.484715 O\n0.284071 0.366364 0.150435 O\n",
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"elements": [
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],
"chemical_system": "Ca-Cu-Ga-O-Sr-Y",
"density": 5.345599816124309,
"density_atomic": 0.07517692083737092,
"volume": 1037.5524713061368,
"volume_molar": 8.010624394988998,
"formula_full": "Sr12 Ca2 Y4 Ga6 Cu12 O42",
"formula_reduced": "Sr6CaY2Ga3(Cu2O7)3",
"formula_anonymous": "AB2C3D6E6F21",
"energy": -514.72856056,
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"updated_at": "2021-11-28T01:37:32.761000Z",
"spacegroup": 46
},
{
"id": "mp-709921",
"created_at": "2022-09-04T14:46:33.066284Z",
"structure_string": "Cs4 Na8 Cu4 Si24 H8 O62\n1.0\n3.684878 12.636407 0.000000\n-3.684878 12.636407 0.000000\n0.000000 7.096678 16.938298\nCs Na Cu Si H O\n4 8 4 24 8 62\ndirect\n0.743820 0.214633 0.616620 Cs\n0.785367 0.256180 0.883380 Cs\n0.256180 0.785367 0.383380 Cs\n0.214633 0.743820 0.116620 Cs\n0.981381 0.524513 0.645427 Na\n0.475487 0.018619 0.854573 Na\n0.018619 0.475487 0.354573 Na\n0.524513 0.981381 0.145427 Na\n0.461329 0.977151 0.669363 Na\n0.022849 0.538671 0.830637 Na\n0.538671 0.022849 0.330637 Na\n0.977151 0.461329 0.169363 Na\n0.248816 0.271631 0.487436 Cu\n0.728369 0.751184 0.012564 Cu\n0.751184 0.728369 0.512564 Cu\n0.271631 0.248816 0.987436 Cu\n0.376614 0.377999 0.509694 Si\n0.622001 0.623386 0.990306 Si\n0.623386 0.622001 0.490306 Si\n0.377999 0.376614 0.009694 Si\n0.781278 0.939428 0.531204 Si\n0.060572 0.218722 0.968796 Si\n0.218722 0.060572 0.468796 Si\n0.939428 0.781278 0.031204 Si\n0.102975 0.165396 0.627747 Si\n0.834604 0.897025 0.872253 Si\n0.897025 0.834604 0.372253 Si\n0.165396 0.102975 0.127747 Si\n0.190047 0.689498 0.743898 Si\n0.310502 0.809953 0.756102 Si\n0.809953 0.310502 0.256102 Si\n0.689498 0.190047 0.243898 Si\n0.447147 0.321888 0.849118 Si\n0.678112 0.552853 0.650882 Si\n0.552853 0.678112 0.150882 Si\n0.321888 0.447147 0.349118 Si\n0.122020 0.656767 0.623884 Si\n0.343233 0.877980 0.876116 Si\n0.877980 0.343233 0.376116 Si\n0.656767 0.122020 0.123884 Si\n0.308354 0.311219 0.705716 H\n0.688781 0.691646 0.794284 H\n0.691646 0.688781 0.294284 H\n0.311219 0.308354 0.205716 H\n0.866346 0.479236 0.827723 H\n0.520764 0.133654 0.672277 H\n0.133654 0.520764 0.172277 H\n0.479236 0.866346 0.327723 H\n0.156861 0.730263 0.654445 O\n0.269737 0.843139 0.845555 O\n0.843139 0.269737 0.345555 O\n0.730263 0.156861 0.154445 O\n0.116042 0.098080 0.560826 O\n0.901920 0.883958 0.939174 O\n0.883958 0.901920 0.439174 O\n0.098080 0.116042 0.060826 O\n0.590929 0.170226 0.538037 O\n0.829774 0.409071 0.961963 O\n0.409071 0.829774 0.461963 O\n0.170226 0.590929 0.038037 O\n0.190139 0.809861 0.750000 O\n0.809861 0.190139 0.250000 O\n0.597933 0.573435 0.587064 O\n0.426565 0.402067 0.912936 O\n0.402067 0.426565 0.412936 O\n0.573435 0.597933 0.087064 O\n0.920943 0.859552 0.583667 O\n0.140448 0.079057 0.916333 O\n0.079057 0.140448 0.416333 O\n0.859552 0.920943 0.083667 O\n0.676257 0.115927 0.826678 O\n0.884073 0.323743 0.673322 O\n0.323743 0.884073 0.173322 O\n0.115927 0.676257 0.326678 O\n0.391540 0.460886 0.765096 O\n0.539114 0.608460 0.734904 O\n0.608460 0.539114 0.234904 O\n0.460886 0.391540 0.265096 O\n0.296426 0.532928 0.550220 O\n0.467072 0.703574 0.949780 O\n0.703574 0.467072 0.449780 O\n0.532928 0.296426 0.050220 O\n0.239048 0.983999 0.695420 O\n0.016001 0.760952 0.804580 O\n0.760952 0.016001 0.304580 O\n0.983999 0.239048 0.195420 O\n0.734078 0.849579 0.564785 O\n0.150421 0.265922 0.935215 O\n0.265922 0.150421 0.435215 O\n0.849579 0.734078 0.064785 O\n0.321104 0.315837 0.878353 O\n0.684163 0.678896 0.621647 O\n0.678896 0.684163 0.121647 O\n0.315837 0.321104 0.378353 O\n0.172729 0.233072 0.595826 O\n0.766928 0.827271 0.904174 O\n0.827271 0.766928 0.404174 O\n0.233072 0.172729 0.095826 O\n0.231755 0.396307 0.533749 O\n0.603693 0.768245 0.966251 O\n0.768245 0.603693 0.466251 O\n0.396307 0.231755 0.033749 O\n0.116959 0.541883 0.690779 O\n0.458117 0.883041 0.809221 O\n0.883041 0.458117 0.309221 O\n0.541883 0.116959 0.190779 O\n0.834215 0.572874 0.785812 O\n0.427126 0.165785 0.714188 O\n0.165785 0.427126 0.214188 O\n0.572874 0.834215 0.285812 O\n",
"nsites": 110,
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"elements": [
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"density": 2.783117784328491,
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"volume": 1577.4168804791684,
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"formula_full": "Cs4 Na8 Cu4 Si24 H8 O62",
"formula_reduced": "Cs2Na4Cu2Si12H4O31",
"formula_anonymous": "A2B2C4D4E12F31",
"energy": -792.7861596500001,
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"updated_at": "2021-11-28T01:37:30.031000Z",
"spacegroup": 15
},
{
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"formula_full": "Zn2 H20 C4 S6 N12 O8",
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},
{
"id": "mp-560249",
"created_at": "2022-09-04T14:46:22.487384Z",
"structure_string": "Si2 H16 C4 N2 Cl2 O2\n1.0\n5.925383 0.000000 0.000000\n-0.732844 6.690161 0.000000\n-1.796039 -1.921005 8.644551\nSi H C N Cl O\n2 16 4 2 2 2\ndirect\n0.940418 0.296716 0.679747 Si\n0.059582 0.703284 0.320253 Si\n0.489495 0.898872 0.746085 H\n0.843561 0.488483 0.719886 H\n0.754113 0.848897 0.859680 H\n0.827202 0.155858 0.529780 H\n0.512071 0.220989 0.933367 H\n0.245887 0.151103 0.140320 H\n0.217884 0.817125 0.951008 H\n0.487929 0.779011 0.066633 H\n0.236422 0.589483 0.027038 H\n0.782116 0.182875 0.048992 H\n0.270184 0.143592 0.340955 H\n0.156439 0.511517 0.280114 H\n0.729816 0.856408 0.659045 H\n0.510505 0.101128 0.253915 H\n0.763578 0.410517 0.972962 H\n0.172798 0.844142 0.470220 H\n0.319513 0.076840 0.233782 C\n0.680487 0.923160 0.766218 C\n0.702629 0.245609 0.950284 C\n0.297371 0.754391 0.049716 C\n0.240034 0.856122 0.192346 N\n0.759966 0.143878 0.807654 N\n0.270580 0.407106 0.643177 Cl\n0.729420 0.592894 0.356823 Cl\n0.020195 0.180589 0.828534 O\n0.979805 0.819411 0.171466 O\n",
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"density_atomic": 0.08170762632693233,
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"formula_full": "Si2 H16 C4 N2 Cl2 O2",
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"updated_at": "2021-11-28T01:37:32.130000Z",
"spacegroup": 2
},
{
"id": "mp-1181947",
"created_at": "2022-09-04T14:46:17.692203Z",
"structure_string": "Mg12 B8 H36 S4 O52 F4\n1.0\n9.010091 0.000000 0.000000\n0.000000 10.191390 0.000000\n0.000000 0.000000 13.241635\nMg B H S O F\n12 8 36 4 52 4\ndirect\n0.658264 0.940866 0.250000 Mg\n0.158264 0.559134 0.250000 Mg\n0.341736 0.059134 0.750000 Mg\n0.841736 0.440866 0.750000 Mg\n0.615057 0.122357 0.606393 Mg\n0.115057 0.377643 0.893607 Mg\n0.384943 0.877643 0.106393 Mg\n0.884943 0.622357 0.393607 Mg\n0.384943 0.877643 0.393607 Mg\n0.884943 0.622357 0.106393 Mg\n0.615057 0.122357 0.893607 Mg\n0.115057 0.377643 0.606393 Mg\n0.802610 0.362107 0.514797 B\n0.302610 0.137893 0.985203 B\n0.197390 0.637893 0.014797 B\n0.697390 0.862107 0.485203 B\n0.197390 0.637893 0.485203 B\n0.697390 0.862107 0.014797 B\n0.802610 0.362107 0.985203 B\n0.302610 0.137893 0.514797 B\n0.630405 0.703590 0.359637 H\n0.130405 0.796410 0.140363 H\n0.369595 0.296410 0.859637 H\n0.869595 0.203590 0.640363 H\n0.369595 0.296410 0.640363 H\n0.869595 0.203590 0.859637 H\n0.630405 0.703590 0.140363 H\n0.130405 0.796410 0.359637 H\n0.620072 0.293226 0.441901 H\n0.120072 0.206774 0.058099 H\n0.379928 0.706774 0.941901 H\n0.879928 0.793226 0.558099 H\n0.379928 0.706774 0.558099 H\n0.879928 0.793226 0.941901 H\n0.620072 0.293226 0.058099 H\n0.120072 0.206774 0.441901 H\n0.834655 0.382245 0.139943 H\n0.334655 0.117755 0.360057 H\n0.165345 0.617755 0.639943 H\n0.665345 0.882245 0.860057 H\n0.165345 0.617755 0.860057 H\n0.665345 0.882245 0.639943 H\n0.834655 0.382245 0.360057 H\n0.334655 0.117755 0.139943 H\n0.937293 0.989756 0.307208 H\n0.437293 0.510244 0.192792 H\n0.062707 0.010244 0.807208 H\n0.562707 0.489756 0.692792 H\n0.062707 0.010244 0.692792 H\n0.562707 0.489756 0.807208 H\n0.937293 0.989756 0.192792 H\n0.437293 0.510244 0.307208 H\n0.325257 0.382220 0.750000 H\n0.825257 0.117780 0.750000 H\n0.674743 0.617780 0.250000 H\n0.174743 0.882220 0.250000 H\n0.014746 0.261542 0.250000 S\n0.514746 0.238458 0.250000 S\n0.985254 0.738458 0.750000 S\n0.485254 0.761542 0.750000 S\n0.970969 0.821235 0.658019 O\n0.470969 0.678765 0.841981 O\n0.029031 0.178765 0.158019 O\n0.529031 0.321235 0.341981 O\n0.029031 0.178765 0.341981 O\n0.529031 0.321235 0.158019 O\n0.970969 0.821235 0.841981 O\n0.470969 0.678765 0.658019 O\n0.863373 0.325269 0.250000 O\n0.363373 0.174731 0.250000 O\n0.136627 0.674731 0.750000 O\n0.636627 0.825269 0.750000 O\n0.628311 0.132589 0.250000 O\n0.128311 0.367411 0.250000 O\n0.371689 0.867411 0.750000 O\n0.871689 0.632589 0.750000 O\n0.620989 0.878788 0.398262 O\n0.120989 0.621212 0.101738 O\n0.379011 0.121212 0.898262 O\n0.879011 0.378788 0.601738 O\n0.379011 0.121212 0.601738 O\n0.879011 0.378788 0.898262 O\n0.620989 0.878788 0.101738 O\n0.120989 0.621212 0.398262 O\n0.821900 0.120727 0.658195 O\n0.321900 0.379273 0.841805 O\n0.178100 0.879273 0.158195 O\n0.678100 0.620727 0.341805 O\n0.178100 0.879273 0.341805 O\n0.678100 0.620727 0.158195 O\n0.821900 0.120727 0.841805 O\n0.321900 0.379273 0.658195 O\n0.675252 0.281724 0.508778 O\n0.175252 0.218276 0.991222 O\n0.324748 0.718276 0.008778 O\n0.824748 0.781724 0.491222 O\n0.324748 0.718276 0.491222 O\n0.824748 0.781724 0.008778 O\n0.675252 0.281724 0.991222 O\n0.175252 0.218276 0.508778 O\n0.117063 0.049250 0.750000 O\n0.617063 0.450750 0.750000 O\n0.882937 0.950750 0.250000 O\n0.382937 0.549250 0.250000 O\n0.145144 0.574587 0.571613 O\n0.645144 0.925413 0.928387 O\n0.854856 0.425413 0.071613 O\n0.354856 0.074587 0.428387 O\n0.854856 0.425413 0.428387 O\n0.354856 0.074587 0.071613 O\n0.145144 0.574587 0.928387 O\n0.645144 0.925413 0.571613 O\n0.049422 0.372514 0.750000 F\n0.549422 0.127486 0.750000 F\n0.950578 0.627486 0.250000 F\n0.450578 0.872514 0.250000 F\n",
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],
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"formula_full": "Mg12 B8 H36 S4 O52 F4",
"formula_reduced": "Mg3B2H9SO13F",
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"energy": -713.39144323,
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"spacegroup": 62
}
]
}