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{
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{
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{
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"created_at": "2022-09-04T14:48:09.241533Z",
"structure_string": "Na2 Mo8 O12\n1.0\n8.033463 0.000000 0.000000\n0.000000 7.669533 0.000000\n0.000000 0.000000 7.669533\nNa Mo O\n2 8 12\ndirect\n0.000000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.000000 0.344916 0.155084 Mo\n0.000000 0.155084 0.655083 Mo\n0.000000 0.844916 0.344916 Mo\n0.000000 0.655083 0.844916 Mo\n0.500000 0.755950 0.744049 Mo\n0.500000 0.255950 0.755950 Mo\n0.500000 0.744049 0.244050 Mo\n0.500000 0.244050 0.255950 Mo\n0.500000 0.495763 0.250255 O\n0.500000 0.504237 0.749745 O\n0.500000 0.250255 0.504237 O\n0.500000 0.749745 0.495763 O\n0.500000 0.750255 0.995763 O\n0.500000 0.004237 0.750255 O\n0.500000 0.995763 0.249745 O\n0.500000 0.249745 0.004237 O\n0.000000 0.859012 0.640988 O\n0.000000 0.359013 0.859012 O\n0.000000 0.140987 0.359013 O\n0.000000 0.640988 0.140987 O\n",
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{
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"structure_string": "U2 Al3 Fe1\n1.0\n4.755476 -2.595625 0.000000\n4.755476 2.595625 0.000000\n3.338738 0.000000 4.266691\nU Al Fe\n2 3 1\ndirect\n0.135937 0.135937 0.135937 U\n0.864063 0.864063 0.864063 U\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.500000 0.500000 0.500000 Fe\n",
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{
"id": "mp-510226",
"created_at": "2022-09-04T14:48:09.175388Z",
"structure_string": "U4 Cu2 As4 H32 O40\n1.0\n7.166104 0.000000 0.000000\n0.000000 7.166104 0.000000\n0.000000 0.000000 17.684160\nU Cu As H O\n4 2 4 32 40\ndirect\n0.500000 0.000000 0.056294 U\n0.000000 0.500000 0.943706 U\n0.500000 0.000000 0.555336 U\n0.000000 0.500000 0.444664 U\n0.500000 0.000000 0.310791 Cu\n0.000000 0.500000 0.689209 Cu\n0.500000 0.500000 0.000000 As\n0.000000 0.000000 0.000000 As\n0.500000 0.500000 0.500000 As\n0.000000 0.000000 0.500000 As\n0.624128 0.318527 0.852985 H\n0.181473 0.124128 0.852985 H\n0.818527 0.875872 0.852985 H\n0.375872 0.681473 0.852985 H\n0.875872 0.181473 0.147015 H\n0.318527 0.375872 0.147015 H\n0.681473 0.624128 0.147015 H\n0.124128 0.818527 0.147015 H\n0.825101 0.093320 0.355820 H\n0.406680 0.325101 0.355820 H\n0.593320 0.674899 0.355820 H\n0.174899 0.906680 0.355820 H\n0.674899 0.406680 0.644180 H\n0.093320 0.174899 0.644180 H\n0.906680 0.825101 0.644180 H\n0.325101 0.593320 0.644180 H\n0.819866 0.118292 0.266043 H\n0.381708 0.319866 0.266043 H\n0.618292 0.680134 0.266043 H\n0.180134 0.881708 0.266043 H\n0.680134 0.381708 0.733957 H\n0.118292 0.180134 0.733957 H\n0.881708 0.819866 0.733957 H\n0.319866 0.618292 0.733957 H\n0.471999 0.214649 0.803074 H\n0.285351 0.971999 0.803074 H\n0.714649 0.028001 0.803074 H\n0.528001 0.785351 0.803074 H\n0.028001 0.285351 0.196926 H\n0.214649 0.528001 0.196926 H\n0.785351 0.471999 0.196926 H\n0.971999 0.714649 0.196926 H\n0.500000 0.000000 0.451854 O\n0.000000 0.500000 0.548146 O\n0.500000 0.000000 0.953767 O\n0.000000 0.500000 0.046233 O\n0.500000 0.000000 0.657602 O\n0.000000 0.500000 0.342398 O\n0.500000 0.000000 0.159615 O\n0.000000 0.500000 0.840385 O\n0.550915 0.683304 0.059315 O\n0.816696 0.050915 0.059315 O\n0.183304 0.949085 0.059315 O\n0.449085 0.316696 0.059315 O\n0.949085 0.816696 0.940685 O\n0.683304 0.449085 0.940685 O\n0.316696 0.550915 0.940685 O\n0.050915 0.183304 0.940685 O\n0.440693 0.682866 0.558415 O\n0.817134 0.940693 0.558415 O\n0.182866 0.059307 0.558415 O\n0.559307 0.317134 0.558415 O\n0.059307 0.817134 0.441585 O\n0.682866 0.559307 0.441585 O\n0.317134 0.440693 0.441585 O\n0.940693 0.182866 0.441585 O\n0.775227 0.036024 0.308967 O\n0.463976 0.275227 0.308967 O\n0.536024 0.724773 0.308967 O\n0.224773 0.963976 0.308967 O\n0.724773 0.463976 0.691033 O\n0.036024 0.224773 0.691033 O\n0.963976 0.775227 0.691033 O\n0.275227 0.536024 0.691033 O\n0.606071 0.252585 0.804425 O\n0.247415 0.106071 0.804425 O\n0.752585 0.893929 0.804425 O\n0.393929 0.747415 0.804425 O\n0.893929 0.247415 0.195575 O\n0.252585 0.393929 0.195575 O\n0.747415 0.606071 0.195575 O\n0.106071 0.752585 0.195575 O\n",
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{
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{
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"structure_string": "Tl4 Fe4 Br12\n1.0\n3.984787 0.000000 0.000000\n0.000000 9.428482 0.000000\n0.000000 0.000000 15.382907\nTl Fe Br\n4 4 12\ndirect\n0.750000 0.057243 0.672533 Tl\n0.250000 0.942757 0.327467 Tl\n0.750000 0.557243 0.827467 Tl\n0.250000 0.442757 0.172533 Tl\n0.750000 0.343078 0.446438 Fe\n0.250000 0.656922 0.553562 Fe\n0.750000 0.843078 0.053562 Fe\n0.250000 0.156922 0.946438 Fe\n0.750000 0.319712 0.002196 Br\n0.250000 0.680288 0.997804 Br\n0.750000 0.819712 0.497804 Br\n0.250000 0.180288 0.502196 Br\n0.750000 0.227722 0.296893 Br\n0.250000 0.772278 0.703107 Br\n0.750000 0.727722 0.203107 Br\n0.250000 0.272278 0.796893 Br\n0.750000 0.478487 0.598134 Br\n0.250000 0.521513 0.401866 Br\n0.750000 0.978487 0.901866 Br\n0.250000 0.021513 0.098134 Br\n",
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"elements": [
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],
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{
"id": "mp-1233768",
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"structure_string": "Mg1 Zn2 P4 H16 O20\n1.0\n-0.044522 0.117257 -7.074028\n2.006687 -7.119109 0.880974\n-9.018119 0.292883 2.299623\nMg Zn P H O\n1 2 4 16 20\ndirect\n0.000000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 Zn\n0.246099 0.632437 0.913372 P\n0.753901 0.367563 0.086628 P\n0.357617 0.422605 0.148498 P\n0.642383 0.577395 0.851502 P\n0.086863 0.198238 0.825851 H\n0.913137 0.801762 0.174149 H\n0.222606 0.045145 0.812482 H\n0.777394 0.954855 0.187518 H\n0.326943 0.812766 0.593066 H\n0.673057 0.187234 0.406934 H\n0.311127 0.677193 0.422102 H\n0.688873 0.322807 0.577898 H\n0.210979 0.284232 0.356162 H\n0.789021 0.715768 0.643838 H\n0.311769 0.346277 0.543056 H\n0.688231 0.653723 0.456944 H\n0.452642 0.129162 0.714994 H\n0.547358 0.870838 0.285006 H\n0.561326 0.041940 0.837211 H\n0.438674 0.958060 0.162789 H\n0.218918 0.472914 0.003346 O\n0.781082 0.527086 0.996654 O\n0.482663 0.666619 0.931330 O\n0.517337 0.333381 0.068670 O\n0.217066 0.819184 0.009001 O\n0.782934 0.180816 0.990999 O\n0.123386 0.542272 0.748652 O\n0.876614 0.457728 0.251348 O\n0.455157 0.599020 0.284774 O\n0.544843 0.400980 0.715226 O\n0.230964 0.258627 0.172031 O\n0.769036 0.741373 0.827969 O\n0.087134 0.064977 0.821653 O\n0.912866 0.935023 0.178347 O\n0.236304 0.712522 0.498966 O\n0.763696 0.287478 0.501034 O\n0.183456 0.303376 0.459424 O\n0.816544 0.696624 0.540576 O\n0.435091 0.017722 0.752935 O\n0.564909 0.982278 0.247064 O\n",
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],
"chemical_system": "H-Mg-O-P-Zn",
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"density_atomic": 0.09571090665802824,
"volume": 449.26959216505503,
"volume_molar": 6.29201098419943,
"formula_full": "Mg1 Zn2 P4 H16 O20",
"formula_reduced": "MgZn2P4(H4O5)4",
"formula_anonymous": "AB2C4D16E20",
"energy": -251.32585728,
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},
{
"id": "mp-1210071",
"created_at": "2022-09-04T14:48:09.211833Z",
"structure_string": "Nd8 Se12 O36\n1.0\n7.062884 0.000000 0.000000\n0.000000 8.423162 0.000000\n0.000000 0.000000 14.322579\nNd Se O\n8 12 36\ndirect\n0.320198 0.301274 0.063064 Nd\n0.679802 0.698726 0.936936 Nd\n0.820198 0.198726 0.936936 Nd\n0.679802 0.698726 0.563064 Nd\n0.179802 0.801274 0.063064 Nd\n0.320198 0.301274 0.436936 Nd\n0.179802 0.801274 0.436936 Nd\n0.820198 0.198726 0.563064 Nd\n0.091944 0.045453 0.250000 Se\n0.908056 0.954547 0.750000 Se\n0.591944 0.454547 0.750000 Se\n0.408056 0.545453 0.250000 Se\n0.321408 0.047590 0.624470 Se\n0.678592 0.952410 0.375530 Se\n0.821408 0.452410 0.375530 Se\n0.678592 0.952410 0.124470 Se\n0.178592 0.547590 0.624470 Se\n0.321408 0.047590 0.875530 Se\n0.178592 0.547590 0.875530 Se\n0.821408 0.452410 0.124470 Se\n0.434574 0.342818 0.250000 O\n0.565426 0.657182 0.750000 O\n0.934574 0.157182 0.750000 O\n0.065426 0.842818 0.250000 O\n0.471093 0.201980 0.594620 O\n0.528907 0.798020 0.405380 O\n0.971093 0.298020 0.405380 O\n0.528907 0.798020 0.094620 O\n0.028907 0.701980 0.594620 O\n0.471093 0.201980 0.905380 O\n0.028907 0.701980 0.905380 O\n0.971093 0.298020 0.094620 O\n0.589885 0.122751 0.076742 O\n0.410115 0.877249 0.923258 O\n0.089885 0.377249 0.923258 O\n0.410115 0.877249 0.576742 O\n0.910115 0.622751 0.076742 O\n0.589885 0.122751 0.423258 O\n0.910115 0.622751 0.423258 O\n0.089885 0.377249 0.576742 O\n0.239518 0.057488 0.153346 O\n0.760482 0.942512 0.846654 O\n0.739518 0.442512 0.846654 O\n0.760482 0.942512 0.653346 O\n0.260482 0.557488 0.153346 O\n0.239518 0.057488 0.346654 O\n0.260482 0.557488 0.346654 O\n0.739518 0.442512 0.653346 O\n0.148502 0.072393 0.538259 O\n0.851498 0.927607 0.461741 O\n0.648502 0.427607 0.461741 O\n0.851498 0.927607 0.038259 O\n0.351498 0.572393 0.538259 O\n0.148502 0.072393 0.961741 O\n0.351498 0.572393 0.961741 O\n0.648502 0.427607 0.038259 O\n",
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],
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},
{
"id": "mp-1216021",
"created_at": "2022-09-04T14:48:09.214489Z",
"structure_string": "Y4 Al4 Fe4\n1.0\n-2.621660 -4.625465 0.000000\n-5.316552 0.042283 0.000000\n0.000000 0.000000 -8.737981\nY Al Fe\n4 4 4\ndirect\n0.333732 0.333726 0.555173 Y\n0.668876 0.668876 0.426920 Y\n0.668876 0.668876 0.073080 Y\n0.333732 0.333726 0.944827 Y\n0.994779 0.994774 0.485761 Al\n0.994779 0.994774 0.014239 Al\n0.833584 0.340122 0.750000 Al\n0.340123 0.833578 0.750000 Al\n0.832793 0.832791 0.750000 Fe\n0.179410 0.646277 0.250000 Fe\n0.646266 0.179437 0.250000 Fe\n0.173050 0.173044 0.250000 Fe\n",
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"formula_full": "Y4 Al4 Fe4",
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]
}