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{
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{
"id": "mp-753351",
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"structure_string": "Ba4 Ca2 I12\n1.0\n7.954650 4.661237 0.000000\n-7.954650 4.661237 0.000000\n0.000000 0.476674 10.194017\nBa Ca I\n4 2 12\ndirect\n0.393393 0.720200 0.512770 Ba\n0.279800 0.606607 0.987230 Ba\n0.720200 0.393393 0.012770 Ba\n0.606607 0.279800 0.487230 Ba\n0.047986 0.952014 0.750000 Ca\n0.952014 0.047986 0.250000 Ca\n0.656353 0.697362 0.842742 I\n0.437836 0.010016 0.785570 I\n0.183129 0.946922 0.450655 I\n0.053078 0.816871 0.049345 I\n0.989984 0.562164 0.714430 I\n0.302638 0.343647 0.657258 I\n0.697362 0.656353 0.342742 I\n0.010016 0.437836 0.285570 I\n0.946922 0.183129 0.950655 I\n0.816871 0.053078 0.549345 I\n0.562164 0.989984 0.214430 I\n0.343647 0.302638 0.157258 I\n",
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{
"id": "mp-1073481",
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"structure_string": "Mg4 Si8\n1.0\n1.777382 4.917265 0.000000\n-1.777382 4.917265 0.000000\n0.000000 3.846223 11.627177\nMg Si\n4 8\ndirect\n0.609019 0.609019 0.163097 Mg\n0.957191 0.957191 0.801266 Mg\n0.639575 0.639575 0.584783 Mg\n0.127219 0.127219 0.372696 Mg\n0.265696 0.265696 0.970597 Si\n0.336167 0.336167 0.156000 Si\n0.867101 0.867101 0.295424 Si\n0.268606 0.268606 0.723797 Si\n0.989488 0.989488 0.017325 Si\n0.644881 0.644881 0.882197 Si\n0.916084 0.916084 0.584250 Si\n0.385099 0.385099 0.448427 Si\n",
"nsites": 12,
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"formula_full": "Mg4 Si8",
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"spacegroup": 8
},
{
"id": "mp-752476",
"created_at": "2022-09-04T14:46:23.554326Z",
"structure_string": "Li3 Fe5 O10\n1.0\n5.188581 0.000000 0.000000\n-0.891222 5.111903 0.000000\n-2.568752 -2.169317 7.153169\nLi Fe O\n3 5 10\ndirect\n0.202251 0.493918 0.412925 Li\n0.000000 0.000000 0.500000 Li\n0.797749 0.506082 0.587075 Li\n0.573218 0.997526 0.690731 Fe\n0.000000 0.500000 0.000000 Fe\n0.202098 0.015485 0.896468 Fe\n0.797902 0.984515 0.103532 Fe\n0.426782 0.002474 0.309269 Fe\n0.839112 0.750795 0.867272 O\n0.409062 0.224362 0.520258 O\n0.599377 0.198648 0.929862 O\n0.043646 0.766660 0.236565 O\n0.213864 0.795842 0.657247 O\n0.786136 0.204158 0.342753 O\n0.956354 0.233340 0.763435 O\n0.400623 0.801352 0.070138 O\n0.590938 0.775638 0.479742 O\n0.160888 0.249205 0.132728 O\n",
"nsites": 18,
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"elements": [
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],
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"density_atomic": 0.0948730393848223,
"volume": 189.72724091813615,
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"formula_full": "Li3 Fe5 O10",
"formula_reduced": "Li3(FeO2)5",
"formula_anonymous": "A3B5C10",
"energy": -128.0174899,
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"spacegroup": 2
},
{
"id": "mp-1205988",
"created_at": "2022-09-04T14:46:23.560918Z",
"structure_string": "La2 Ni1 W1 O6\n1.0\n0.000000 4.011857 4.011857\n4.011857 0.000000 4.011857\n4.011857 4.011857 0.000000\nLa Ni W O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 La\n0.750000 0.750000 0.750000 La\n0.500000 0.500000 0.500000 Ni\n0.000000 0.000000 0.000000 W\n0.748727 0.251273 0.251273 O\n0.251273 0.748727 0.748727 O\n0.251273 0.748727 0.251273 O\n0.748727 0.251273 0.748727 O\n0.251273 0.251273 0.748727 O\n0.748727 0.748727 0.251273 O\n",
"nsites": 10,
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"elements": [
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],
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"density": 7.925079797361459,
"density_atomic": 0.07743435244997118,
"volume": 129.1416494566905,
"volume_molar": 7.777091910067677,
"formula_full": "La2 Ni1 W1 O6",
"formula_reduced": "La2NiWO6",
"formula_anonymous": "ABC2D6",
"energy": -84.81170840000001,
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"updated_at": "2021-11-28T01:37:31.191000Z",
"spacegroup": 225
},
{
"id": "mp-605437",
"created_at": "2022-09-04T14:46:24.228588Z",
"structure_string": "Fe4 H4 O8\n1.0\n0.000000 3.056119 -0.000018\n0.000055 -0.000028 4.641961\n10.055523 0.000001 0.000118\nFe H O\n4 4 8\ndirect\n0.751208 0.443022 0.355349 Fe\n0.748813 0.056971 0.855354 Fe\n0.251171 0.556972 0.644652 Fe\n0.248846 0.943036 0.144651 Fe\n0.252899 0.896215 0.409059 H\n0.247088 0.603778 0.909060 H\n0.752900 0.103768 0.590943 H\n0.747085 0.396244 0.090941 H\n0.250646 0.190269 0.304289 O\n0.249361 0.309731 0.804289 O\n0.750618 0.809727 0.695706 O\n0.749378 0.690269 0.195708 O\n0.253045 0.693279 0.443296 O\n0.246951 0.806712 0.943299 O\n0.753041 0.306701 0.556701 O\n0.746949 0.193306 0.056703 O\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Fe-H-O",
"density": 4.1371247239979265,
"density_atomic": 0.1121614385411092,
"volume": 142.65152273466705,
"volume_molar": 5.369172184603157,
"formula_full": "Fe4 H4 O8",
"formula_reduced": "FeHO2",
"formula_anonymous": "ABC2",
"energy": -111.83035077,
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"spacegroup": 62
},
{
"id": "mp-1191250",
"created_at": "2022-09-04T14:46:23.528002Z",
"structure_string": "Yb4 H8 Cl4 O8\n1.0\n3.698874 0.000000 0.000000\n0.000000 6.138555 0.000000\n0.000000 0.000000 13.445911\nYb H Cl O\n4 8 4 8\ndirect\n0.750000 0.238907 0.539002 Yb\n0.750000 0.261093 0.039002 Yb\n0.250000 0.761093 0.460998 Yb\n0.250000 0.738907 0.960998 Yb\n0.250000 0.556567 0.658707 H\n0.250000 0.943433 0.158707 H\n0.750000 0.443433 0.341293 H\n0.750000 0.056567 0.841293 H\n0.250000 0.178041 0.376319 H\n0.250000 0.321959 0.876319 H\n0.750000 0.821959 0.623681 H\n0.750000 0.678041 0.123681 H\n0.250000 0.159798 0.705841 Cl\n0.250000 0.340202 0.205841 Cl\n0.750000 0.840202 0.294159 Cl\n0.750000 0.659798 0.794159 Cl\n0.250000 0.475079 0.596213 O\n0.250000 0.024921 0.096213 O\n0.750000 0.524921 0.403787 O\n0.750000 0.975079 0.903787 O\n0.250000 0.139836 0.446830 O\n0.250000 0.360164 0.946830 O\n0.750000 0.860164 0.553170 O\n0.750000 0.639836 0.053170 O\n",
"nsites": 24,
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"elements": [
"Yb",
"H",
"Cl",
"O"
],
"chemical_system": "Cl-H-O-Yb",
"density": 5.276047106468223,
"density_atomic": 0.07861136193919083,
"volume": 305.29937922415087,
"volume_molar": 7.660649315118567,
"formula_full": "Yb4 H8 Cl4 O8",
"formula_reduced": "YbH2ClO2",
"formula_anonymous": "ABC2D2",
"energy": -126.24785375000002,
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"spacegroup": 62
},
{
"id": "mp-767053",
"created_at": "2022-09-04T14:46:23.529870Z",
"structure_string": "Li8 Co4 C8 O24\n1.0\n-2.085413 0.021877 4.745178\n-4.514631 0.175274 -4.789526\n-0.555806 -15.637219 -0.113891\nLi Co C O\n8 4 8 24\ndirect\n0.197059 0.841593 0.278615 Li\n0.196848 0.841443 0.778619 Li\n0.354939 0.745753 0.039513 Li\n0.355112 0.745766 0.539536 Li\n0.862098 0.262748 0.209023 Li\n0.862224 0.262802 0.709036 Li\n0.650836 0.248526 0.459486 Li\n0.650829 0.248677 0.959514 Li\n0.004833 0.004693 0.500835 Co\n0.503844 0.499573 0.752283 Co\n0.004695 0.004714 0.000812 Co\n0.503751 0.499463 0.252266 Co\n0.705420 0.862224 0.370138 C\n0.705354 0.862363 0.870114 C\n0.802164 0.645352 0.121327 C\n0.802378 0.645460 0.621367 C\n0.203719 0.353284 0.380413 C\n0.203759 0.353424 0.880430 C\n0.302514 0.140075 0.132215 C\n0.302705 0.140206 0.632221 C\n0.964540 0.882209 0.371835 O\n0.964430 0.882339 0.871815 O\n0.601899 0.905092 0.441277 O\n0.601800 0.905211 0.941248 O\n0.556348 0.808740 0.301779 O\n0.556247 0.808866 0.801741 O\n0.955647 0.703105 0.053299 O\n0.955858 0.703145 0.553348 O\n0.903411 0.600840 0.192577 O\n0.903602 0.601028 0.692638 O\n0.542643 0.623327 0.122995 O\n0.542805 0.623395 0.623011 O\n0.464133 0.374854 0.379804 O\n0.464222 0.375055 0.879836 O\n0.102328 0.387021 0.308482 O\n0.102378 0.387135 0.808490 O\n0.441802 0.178158 0.203408 O\n0.442039 0.178378 0.703403 O\n0.054455 0.306501 0.449767 O\n0.054473 0.306611 0.949779 O\n0.410978 0.102749 0.061653 O\n0.411128 0.102795 0.561660 O\n0.047130 0.128651 0.129408 O\n0.047308 0.128762 0.629411 O\n",
"nsites": 44,
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],
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"density_atomic": 0.08948009026986899,
"volume": 491.7294994595721,
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"formula_full": "Li8 Co4 C8 O24",
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"updated_at": "2021-11-28T01:37:31.367000Z",
"spacegroup": 1
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{
"id": "mp-780768",
"created_at": "2022-09-04T14:46:23.531215Z",
"structure_string": "Mn12 O10 F14\n1.0\n4.722275 0.000000 0.000000\n0.167280 5.725448 0.000000\n0.282050 0.074365 15.589979\nMn O F\n12 10 14\ndirect\n0.950938 0.162329 0.585937 Mn\n0.021421 0.845458 0.750500 Mn\n0.958800 0.159753 0.920572 Mn\n0.013643 0.156110 0.254818 Mn\n0.977635 0.859883 0.421660 Mn\n0.935333 0.833576 0.084258 Mn\n0.506181 0.334856 0.411510 Mn\n0.510346 0.348508 0.077803 Mn\n0.522792 0.350297 0.753365 Mn\n0.488131 0.636290 0.912468 Mn\n0.527257 0.651745 0.575453 Mn\n0.513344 0.655191 0.249666 Mn\n0.784121 0.113984 0.699116 O\n0.786912 0.113755 0.363299 O\n0.755179 0.115478 0.025770 O\n0.766810 0.884187 0.526299 O\n0.780344 0.893042 0.199875 O\n0.715963 0.379630 0.861442 O\n0.709925 0.390693 0.519232 O\n0.690420 0.602167 0.020637 O\n0.292006 0.615190 0.803701 O\n0.303881 0.378672 0.303717 O\n0.763174 0.880555 0.859286 F\n0.769918 0.611915 0.688173 F\n0.748011 0.612628 0.357929 F\n0.760573 0.403313 0.188395 F\n0.231422 0.380510 0.974848 F\n0.293233 0.391651 0.642506 F\n0.250801 0.618431 0.466232 F\n0.265452 0.613265 0.137106 F\n0.219442 0.116100 0.816805 F\n0.222403 0.132672 0.482487 F\n0.259420 0.882234 0.635345 F\n0.207110 0.874287 0.970837 F\n0.250967 0.124872 0.140260 F\n0.246692 0.876771 0.318695 F\n",
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],
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"volume": 421.50844410603895,
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"formula_full": "Mn12 O10 F14",
"formula_reduced": "Mn6O5F7",
"formula_anonymous": "A5B6C7",
"energy": -272.80203733,
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"spacegroup": 1
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{
"id": "mp-1173067",
"created_at": "2022-09-04T14:46:23.531460Z",
"structure_string": "Nb6 Pb9 O24\n1.0\n13.299923 -0.027718 7.652643\n8.859226 6.254051 0.030406\n0.000054 -0.037222 7.652302\nNb Pb O\n6 9 24\ndirect\n0.995082 0.006747 0.004593 Nb\n0.504918 0.993253 0.995407 Nb\n0.504966 0.993363 0.494130 Nb\n0.750000 0.000000 0.500000 Nb\n0.750000 0.500000 0.000000 Nb\n0.995034 0.006637 0.505870 Nb\n0.015389 0.481684 0.993078 Pb\n0.015253 0.482032 0.476489 Pb\n0.250000 0.000000 0.500000 Pb\n0.250000 0.500000 0.000000 Pb\n0.250000 0.500000 0.500000 Pb\n0.250000 0.000000 0.000000 Pb\n0.484611 0.518316 0.006922 Pb\n0.484747 0.517968 0.523511 Pb\n0.750000 0.000000 0.000000 Pb\n0.986575 0.342514 0.763481 O\n0.302370 0.078081 0.238636 O\n0.292761 0.326673 0.172380 O\n0.302440 0.077972 0.656677 O\n0.506488 0.060334 0.243557 O\n0.207279 0.673306 0.257784 O\n0.292721 0.326694 0.742216 O\n0.993512 0.939666 0.756443 O\n0.197560 0.922028 0.343323 O\n0.207239 0.673327 0.827620 O\n0.197630 0.921919 0.761364 O\n0.514778 0.316320 0.735194 O\n0.513425 0.657486 0.236519 O\n0.823635 0.045700 0.237381 O\n0.823748 0.301468 0.107740 O\n0.823556 0.045819 0.615417 O\n0.003877 0.044135 0.246133 O\n0.676224 0.698540 0.255273 O\n0.823776 0.301460 0.744727 O\n0.496123 0.955865 0.753867 O\n0.676444 0.954181 0.384583 O\n0.676252 0.698532 0.892260 O\n0.676365 0.954300 0.762619 O\n0.985222 0.683680 0.264806 O\n",
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"formula_full": "Nb6 Pb9 O24",
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{
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"structure_string": "Li2 Sn4 P10 O32\n1.0\n7.190297 0.000000 0.000000\n0.000000 5.201403 0.000000\n0.000000 0.819215 19.027278\nLi Sn P O\n2 4 10 32\ndirect\n0.631430 0.790916 0.034272 Li\n0.368570 0.790916 0.534272 Li\n0.839279 0.744166 0.589367 Sn\n0.840974 0.256183 0.909149 Sn\n0.160721 0.744166 0.089367 Sn\n0.159026 0.256183 0.409149 Sn\n0.474420 0.261832 0.131974 P\n0.148716 0.268195 0.586973 P\n0.525580 0.261832 0.631974 P\n0.259787 0.005092 0.251051 P\n0.859732 0.745860 0.414037 P\n0.140268 0.745860 0.914037 P\n0.465023 0.723627 0.369749 P\n0.534977 0.723627 0.869749 P\n0.740213 0.005092 0.751051 P\n0.851284 0.268195 0.086973 P\n0.391800 0.210256 0.209490 O\n0.223916 0.433656 0.524229 O\n0.776084 0.433656 0.024229 O\n0.608200 0.210256 0.709490 O\n0.153975 0.839853 0.202092 O\n0.411553 0.831229 0.291910 O\n0.683805 0.747458 0.360549 O\n0.692399 0.273593 0.149118 O\n0.857076 0.152167 0.801006 O\n0.870389 0.982229 0.070805 O\n0.205536 0.607174 0.982503 O\n0.431497 0.045973 0.084157 O\n0.420700 0.534327 0.108077 O\n0.095896 0.030585 0.922015 O\n0.025744 0.382655 0.119931 O\n0.568503 0.045973 0.584157 O\n0.385350 0.888278 0.426007 O\n0.316195 0.747458 0.860549 O\n0.579300 0.534327 0.608077 O\n0.129611 0.982229 0.570805 O\n0.418727 0.439054 0.375704 O\n0.013754 0.599950 0.376553 O\n0.307601 0.273593 0.649118 O\n0.904104 0.030585 0.422015 O\n0.794464 0.607174 0.482503 O\n0.614650 0.888278 0.926007 O\n0.986246 0.599950 0.876553 O\n0.581273 0.439054 0.875704 O\n0.142924 0.152167 0.301006 O\n0.974256 0.382655 0.619931 O\n0.588447 0.831229 0.791910 O\n0.846025 0.839853 0.702092 O\n",
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"formula_full": "Li2 Sn4 P10 O32",
"formula_reduced": "LiSn2P5O16",
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},
{
"id": "mp-1246873",
"created_at": "2022-09-04T14:46:24.305532Z",
"structure_string": "Zn4 Cd2 N4\n1.0\n7.695396 0.000000 0.000000\n0.000000 7.695396 0.000000\n0.000000 0.000000 7.695396\nZn Cd N\n4 2 4\ndirect\n0.306251 0.306251 0.693749 Zn\n0.306251 0.693749 0.306251 Zn\n0.693749 0.306251 0.306251 Zn\n0.693749 0.693749 0.693749 Zn\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.500000 Cd\n0.162225 0.162225 0.837775 N\n0.162225 0.837775 0.162225 N\n0.837775 0.162225 0.162225 N\n0.837775 0.837775 0.837775 N\n",
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"elements": [
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],
"chemical_system": "Cd-N-Zn",
"density": 1.9767136070288265,
"density_atomic": 0.021943559686554724,
"volume": 455.7145760688594,
"volume_molar": 27.443773234703986,
"formula_full": "Zn4 Cd2 N4",
"formula_reduced": "Zn2CdN2",
"formula_anonymous": "AB2C2",
"energy": -24.6226229,
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"updated_at": "2021-11-28T01:37:38.421000Z",
"spacegroup": 215
},
{
"id": "mp-1198862",
"created_at": "2022-09-04T14:46:23.546026Z",
"structure_string": "Zn2 H20 C4 S6 N12 O8\n1.0\n6.612487 0.000000 0.000000\n-1.315977 7.187070 0.000000\n-0.770572 -0.488736 12.448316\nZn H C S N O\n2 20 4 6 12 8\ndirect\n0.157698 0.291227 0.725617 Zn\n0.842302 0.708773 0.274383 Zn\n0.404980 0.098042 0.852072 H\n0.595020 0.901958 0.147928 H\n0.504549 0.326075 0.853360 H\n0.495451 0.673925 0.146640 H\n0.384172 0.242805 0.024566 H\n0.615828 0.757195 0.975434 H\n0.131711 0.302367 0.127246 H\n0.868289 0.697633 0.872754 H\n0.871547 0.260306 0.076277 H\n0.128453 0.739694 0.923723 H\n0.404571 0.085425 0.625383 H\n0.595429 0.914575 0.374617 H\n0.517485 0.309976 0.633857 H\n0.482515 0.690024 0.366143 H\n0.412171 0.220671 0.447665 H\n0.587829 0.779329 0.552335 H\n0.188078 0.291621 0.321447 H\n0.811922 0.708379 0.678553 H\n0.934910 0.301835 0.348576 H\n0.065090 0.698165 0.651424 H\n0.085012 0.249546 0.964845 C\n0.914988 0.750454 0.035155 C\n0.118739 0.254463 0.478083 C\n0.881261 0.745537 0.521917 C\n0.912041 0.215353 0.855464 S\n0.087959 0.784647 0.144536 S\n0.933833 0.249061 0.568108 S\n0.066167 0.750939 0.431892 S\n0.444999 0.710475 0.765983 S\n0.555001 0.289525 0.234017 S\n0.370804 0.230235 0.857213 N\n0.629196 0.769765 0.142787 N\n0.290034 0.257866 0.956782 N\n0.709966 0.742134 0.043218 N\n0.381402 0.219890 0.614693 N\n0.618598 0.780110 0.385307 N\n0.317763 0.245691 0.507473 N\n0.682237 0.754309 0.492527 N\n0.024160 0.268613 0.063708 N\n0.975840 0.731387 0.936292 N\n0.072475 0.265972 0.373524 N\n0.927525 0.734028 0.626476 N\n0.245575 0.576838 0.736549 O\n0.754425 0.423162 0.263451 O\n0.477468 0.847726 0.680259 O\n0.522532 0.152274 0.319741 O\n0.426126 0.804791 0.871672 O\n0.573874 0.195209 0.128328 O\n0.617885 0.603482 0.774373 O\n0.382115 0.396518 0.225627 O\n",
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"formula_full": "Zn2 H20 C4 S6 N12 O8",
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}
]
}