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{
"id": "mp-1103414",
"created_at": "2022-09-04T14:40:08.613747Z",
"structure_string": "Zr4 Si4 Pd4\n1.0\n3.909530 0.000000 0.000000\n0.000000 6.678723 0.000000\n0.000000 0.000000 7.675770\nZr Si Pd\n4 4 4\ndirect\n0.250000 0.025832 0.320063 Zr\n0.250000 0.525832 0.179937 Zr\n0.750000 0.974168 0.679937 Zr\n0.750000 0.474168 0.820063 Zr\n0.250000 0.263102 0.622659 Si\n0.250000 0.763102 0.877341 Si\n0.750000 0.736898 0.377341 Si\n0.750000 0.236898 0.122659 Si\n0.250000 0.143728 0.938360 Pd\n0.250000 0.643728 0.561640 Pd\n0.750000 0.856272 0.061640 Pd\n0.750000 0.356272 0.438360 Pd\n",
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{
"id": "mp-20622",
"created_at": "2022-09-04T14:40:11.295650Z",
"structure_string": "Si4 Pd12\n1.0\n5.342043 0.000000 0.000000\n0.000000 5.859913 0.000000\n0.000000 0.000000 7.631124\nSi Pd\n4 12\ndirect\n0.530287 0.104052 0.750000 Si\n0.030287 0.395948 0.250000 Si\n0.969713 0.604052 0.750000 Si\n0.469713 0.895948 0.250000 Si\n0.678094 0.820350 0.948237 Pd\n0.178094 0.679650 0.051763 Pd\n0.821906 0.320350 0.551763 Pd\n0.321906 0.179650 0.448237 Pd\n0.902573 0.006731 0.250000 Pd\n0.402573 0.493269 0.750000 Pd\n0.597427 0.506731 0.250000 Pd\n0.097427 0.993269 0.750000 Pd\n0.678094 0.820350 0.551763 Pd\n0.178094 0.679650 0.448237 Pd\n0.821906 0.320350 0.948237 Pd\n0.321906 0.179650 0.051763 Pd\n",
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"spacegroup": 62
},
{
"id": "mp-24171",
"created_at": "2022-09-04T14:40:13.771754Z",
"structure_string": "Sr4 P4 H12 O16\n1.0\n7.157886 0.000000 0.000000\n0.000000 7.688412 0.000000\n0.000000 2.611258 7.815690\nSr P H O\n4 4 12 16\ndirect\n0.359685 0.626466 0.654025 Sr\n0.859685 0.373534 0.845975 Sr\n0.640315 0.373534 0.345975 Sr\n0.140315 0.626466 0.154025 Sr\n0.348823 0.272144 0.005013 P\n0.848823 0.727856 0.494987 P\n0.651177 0.727856 0.994987 P\n0.151177 0.272144 0.505013 P\n0.260944 0.111213 0.995689 H\n0.760944 0.888787 0.504311 H\n0.739056 0.888787 0.004311 H\n0.239056 0.111213 0.495689 H\n0.394003 0.995838 0.298444 H\n0.894003 0.004162 0.201556 H\n0.605997 0.004162 0.701556 H\n0.105997 0.995838 0.798444 H\n0.547000 0.191894 0.727669 H\n0.047000 0.808106 0.772331 H\n0.453000 0.808106 0.272331 H\n0.953000 0.191894 0.227669 H\n0.200392 0.427440 0.957665 O\n0.116267 0.859986 0.850909 O\n0.883733 0.140014 0.149091 O\n0.383733 0.859986 0.350909 O\n0.996624 0.320585 0.366194 O\n0.496624 0.679415 0.133806 O\n0.003376 0.679415 0.633806 O\n0.503376 0.320585 0.866194 O\n0.077828 0.227746 0.688262 O\n0.577828 0.772254 0.811738 O\n0.922172 0.772254 0.311738 O\n0.422172 0.227746 0.188262 O\n0.799608 0.572560 0.042335 O\n0.299608 0.427440 0.457665 O\n0.616267 0.140014 0.649091 O\n0.700392 0.572560 0.542335 O\n",
"nsites": 36,
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"elements": [
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"density": 2.8663804549709337,
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"formula_full": "Sr4 P4 H12 O16",
"formula_reduced": "SrPH3O4",
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{
"id": "mp-1202686",
"created_at": "2022-09-04T14:40:08.532411Z",
"structure_string": "La12 W6 O36\n1.0\n5.596811 0.000000 0.000000\n0.000000 8.930081 0.000000\n0.000000 0.000000 16.780803\nLa W O\n12 6 36\ndirect\n0.321764 0.790443 0.000000 La\n0.821764 0.209557 0.500000 La\n0.411930 0.495097 0.160075 La\n0.411930 0.495097 0.839925 La\n0.911930 0.504903 0.339925 La\n0.911930 0.504903 0.660075 La\n0.943268 0.157731 0.181200 La\n0.943268 0.157731 0.818800 La\n0.443268 0.842269 0.318800 La\n0.443268 0.842269 0.681200 La\n0.911517 0.458796 0.000000 La\n0.411517 0.541204 0.500000 La\n0.427233 0.252733 0.000000 W\n0.927233 0.747267 0.500000 W\n0.393903 0.232012 0.331794 W\n0.393903 0.232012 0.668206 W\n0.893903 0.767988 0.168206 W\n0.893903 0.767988 0.831794 W\n0.178111 0.287063 0.080498 O\n0.178111 0.287063 0.919502 O\n0.678111 0.712937 0.419502 O\n0.678111 0.712937 0.580498 O\n0.665939 0.287510 0.084258 O\n0.665939 0.287510 0.915742 O\n0.165939 0.712490 0.415742 O\n0.165939 0.712490 0.584258 O\n0.643680 0.298951 0.258138 O\n0.643680 0.298951 0.741862 O\n0.143680 0.701049 0.241862 O\n0.143680 0.701049 0.758138 O\n0.627493 0.730337 0.098970 O\n0.627493 0.730337 0.901030 O\n0.127493 0.269663 0.401030 O\n0.127493 0.269663 0.598970 O\n0.178397 0.361974 0.255083 O\n0.178397 0.361974 0.744917 O\n0.678397 0.638026 0.244917 O\n0.678397 0.638026 0.755083 O\n0.554855 0.081686 0.390066 O\n0.554855 0.081686 0.609934 O\n0.054855 0.918314 0.109934 O\n0.054855 0.918314 0.890066 O\n0.445424 0.049113 0.000000 O\n0.945424 0.950887 0.500000 O\n0.441936 0.491574 0.000000 O\n0.941936 0.508426 0.500000 O\n0.263757 0.070591 0.269645 O\n0.263757 0.070591 0.730355 O\n0.763757 0.929409 0.230355 O\n0.763757 0.929409 0.769645 O\n0.573981 0.376766 0.404469 O\n0.573981 0.376766 0.595531 O\n0.073981 0.623234 0.095531 O\n0.073981 0.623234 0.904469 O\n",
"nsites": 54,
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"elements": [
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"density": 6.624471016247132,
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"volume": 838.7041240133589,
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"formula_full": "La12 W6 O36",
"formula_reduced": "La2WO6",
"formula_anonymous": "AB2C6",
"energy": -492.72056405000006,
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"updated_at": "2021-11-28T01:34:46.123000Z",
"spacegroup": 31
},
{
"id": "mp-974035",
"created_at": "2022-09-04T14:40:13.249428Z",
"structure_string": "Pb6 I4 Cl8 O12\n1.0\n3.770301 7.862384 0.000000\n-3.770301 7.862384 0.000000\n0.000000 5.750069 10.755184\nPb I Cl O\n6 4 8 12\ndirect\n0.167963 0.832037 0.750000 Pb\n0.832037 0.167963 0.250000 Pb\n0.055663 0.343021 0.824736 Pb\n0.656979 0.944337 0.675264 Pb\n0.944337 0.656979 0.175264 Pb\n0.343021 0.055663 0.324736 Pb\n0.664732 0.232834 0.972932 I\n0.767166 0.335268 0.527068 I\n0.335268 0.767166 0.027068 I\n0.232834 0.664732 0.472932 I\n0.674164 0.575489 0.729218 Cl\n0.424511 0.325836 0.770782 Cl\n0.325836 0.424511 0.270782 Cl\n0.575489 0.674164 0.229218 Cl\n0.257789 0.150013 0.610077 Cl\n0.849987 0.742211 0.889923 Cl\n0.742211 0.849987 0.389923 Cl\n0.150013 0.257789 0.110077 Cl\n0.918567 0.092040 0.878504 O\n0.907960 0.081433 0.621496 O\n0.081433 0.907960 0.121496 O\n0.092040 0.918567 0.378504 O\n0.333408 0.961983 0.884258 O\n0.038017 0.666592 0.615742 O\n0.666592 0.038017 0.115742 O\n0.961983 0.333408 0.384258 O\n0.276991 0.639645 0.976478 O\n0.360355 0.723009 0.523522 O\n0.723009 0.360355 0.023522 O\n0.639645 0.276991 0.476478 O\n",
"nsites": 30,
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"elements": [
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"I",
"Cl",
"O"
],
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"density": 5.798036446094888,
"density_atomic": 0.04704821381338706,
"volume": 637.6437609085986,
"volume_molar": 12.79993494309122,
"formula_full": "Pb6 I4 Cl8 O12",
"formula_reduced": "Pb3I2(Cl2O3)2",
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"spacegroup": 15
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{
"id": "mp-22161",
"created_at": "2022-09-04T14:40:17.204482Z",
"structure_string": "Ca4 Yb8 O16\n1.0\n3.435046 0.000000 0.000000\n0.000000 9.166502 0.000000\n0.000000 0.000000 11.883814\nCa Yb O\n4 8 16\ndirect\n0.750000 0.241073 0.159767 Ca\n0.250000 0.758927 0.840233 Ca\n0.750000 0.741073 0.340233 Ca\n0.250000 0.258927 0.659767 Ca\n0.250000 0.099629 0.896843 Yb\n0.750000 0.900371 0.103157 Yb\n0.250000 0.599629 0.603157 Yb\n0.750000 0.400371 0.396843 Yb\n0.750000 0.432130 0.888917 Yb\n0.250000 0.567870 0.111083 Yb\n0.750000 0.932130 0.611083 Yb\n0.250000 0.067870 0.388917 Yb\n0.250000 0.081705 0.089438 O\n0.750000 0.918295 0.910562 O\n0.250000 0.581705 0.410562 O\n0.750000 0.418295 0.589438 O\n0.250000 0.502607 0.781135 O\n0.750000 0.497393 0.218865 O\n0.250000 0.002607 0.718865 O\n0.750000 0.997393 0.281135 O\n0.250000 0.342748 0.011892 O\n0.750000 0.657252 0.988108 O\n0.250000 0.842748 0.488108 O\n0.750000 0.157252 0.511892 O\n0.750000 0.216108 0.802129 O\n0.250000 0.783892 0.197871 O\n0.750000 0.716108 0.697871 O\n0.250000 0.283892 0.302129 O\n",
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"formula_full": "Ca4 Yb8 O16",
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{
"id": "mp-1102986",
"created_at": "2022-09-04T14:40:11.346358Z",
"structure_string": "Ce4 Sb8\n1.0\n3.103506 -3.152435 0.000000\n3.103506 3.152435 0.000000\n0.000000 0.000000 17.787957\nCe Sb\n4 8\ndirect\n0.362891 0.362891 0.888639 Ce\n0.637109 0.637109 0.111361 Ce\n0.137109 0.137109 0.388639 Ce\n0.862891 0.862891 0.611361 Ce\n0.361836 0.361836 0.567775 Sb\n0.638164 0.638164 0.432225 Sb\n0.138164 0.138164 0.067775 Sb\n0.861836 0.861836 0.932225 Sb\n0.372263 0.872263 0.750000 Sb\n0.127737 0.627737 0.250000 Sb\n0.627737 0.127737 0.250000 Sb\n0.872263 0.372263 0.750000 Sb\n",
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"formula_full": "Ce4 Sb8",
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{
"id": "mp-570803",
"created_at": "2022-09-04T14:40:08.547443Z",
"structure_string": "Ba4 Ge2 Te4 Se4\n1.0\n7.287597 0.000000 0.000000\n0.000000 7.563825 0.000000\n0.000000 3.005464 9.005659\nBa Ge Te Se\n4 2 4 4\ndirect\n0.250000 0.762062 0.059739 Ba\n0.250000 0.786275 0.551151 Ba\n0.750000 0.213725 0.448849 Ba\n0.750000 0.237938 0.940261 Ba\n0.250000 0.211338 0.702984 Ge\n0.750000 0.788662 0.297016 Ge\n0.250000 0.401723 0.888657 Te\n0.250000 0.379104 0.417740 Te\n0.750000 0.620896 0.582260 Te\n0.750000 0.598277 0.111343 Te\n0.504803 0.002499 0.759850 Se\n0.004803 0.997501 0.240150 Se\n0.495197 0.997501 0.240150 Se\n0.995197 0.002499 0.759850 Se\n",
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"formula_full": "Ba4 Ge2 Te4 Se4",
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{
"id": "mp-1079724",
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"structure_string": "Pt2 N4 Cl4\n1.0\n5.782241 0.000000 0.000000\n-0.094274 6.627528 0.000000\n-0.253347 -2.324102 6.750039\nPt N Cl\n2 4 4\ndirect\n0.979482 0.988597 0.749790 Pt\n0.020518 0.011403 0.250210 Pt\n0.892498 0.716867 0.682244 N\n0.107502 0.283133 0.317756 N\n0.751969 0.174629 0.798201 N\n0.248031 0.825371 0.201799 N\n0.207136 0.305753 0.819662 Cl\n0.792864 0.694247 0.180338 Cl\n0.341266 0.806485 0.702473 Cl\n0.658734 0.193515 0.297527 Cl\n",
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{
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"structure_string": "Cs2 Dy4 Cu6 Se10\n1.0\n2.069798 -7.348395 0.000000\n2.069798 7.348395 0.000000\n0.000000 0.000000 17.431245\nCs Dy Cu Se\n2 4 6 10\ndirect\n0.939230 0.060770 0.250000 Cs\n0.060770 0.939230 0.750000 Cs\n0.192114 0.807886 0.408856 Dy\n0.192114 0.807886 0.091144 Dy\n0.807886 0.192114 0.591144 Dy\n0.807886 0.192114 0.908856 Dy\n0.584338 0.415662 0.530203 Cu\n0.415662 0.584338 0.469797 Cu\n0.341705 0.658295 0.750000 Cu\n0.658295 0.341705 0.250000 Cu\n0.584338 0.415662 0.969797 Cu\n0.415662 0.584338 0.030203 Cu\n0.439319 0.560681 0.887955 Se\n0.832310 0.167690 0.070104 Se\n0.439319 0.560681 0.612045 Se\n0.167690 0.832310 0.570104 Se\n0.832310 0.167690 0.429896 Se\n0.167690 0.832310 0.929896 Se\n0.762115 0.237885 0.750000 Se\n0.237885 0.762115 0.250000 Se\n0.560681 0.439319 0.387955 Se\n0.560681 0.439319 0.112045 Se\n",
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],
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"formula_full": "Cs2 Dy4 Cu6 Se10",
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"updated_at": "2021-11-28T01:34:46.918000Z",
"spacegroup": 63
},
{
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"structure_string": "Nb4 Cd4 O14\n1.0\n0.000000 5.131793 5.131793\n5.131793 0.000000 5.131793\n5.131793 5.131793 0.000000\nNb Cd O\n4 4 14\ndirect\n0.125000 0.625000 0.625000 Nb\n0.625000 0.625000 0.125000 Nb\n0.625000 0.625000 0.625000 Nb\n0.625000 0.125000 0.625000 Nb\n0.625000 0.125000 0.125000 Cd\n0.125000 0.625000 0.125000 Cd\n0.125000 0.125000 0.625000 Cd\n0.125000 0.125000 0.125000 Cd\n0.733050 0.266950 0.266950 O\n0.266950 0.733050 0.266950 O\n0.516950 0.983050 0.983050 O\n0.733050 0.266950 0.733050 O\n0.500000 0.500000 0.500000 O\n0.266950 0.733050 0.733050 O\n0.983050 0.516950 0.516950 O\n0.516950 0.983050 0.516950 O\n0.983050 0.516950 0.983050 O\n0.750000 0.750000 0.750000 O\n0.733050 0.733050 0.266950 O\n0.516950 0.516950 0.983050 O\n0.983050 0.983050 0.516950 O\n0.266950 0.266950 0.733050 O\n",
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"formula_full": "Nb4 Cd4 O14",
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"updated_at": "2021-11-28T01:34:48.573000Z",
"spacegroup": 227
},
{
"id": "mp-695987",
"created_at": "2022-09-04T14:40:16.946583Z",
"structure_string": "Mg4 H40 C4 O32\n1.0\n7.679901 0.000000 0.000000\n0.000000 7.293142 0.000000\n0.000000 2.509000 12.390339\nMg H C O\n4 40 4 32\ndirect\n0.500000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.628487 0.639152 0.144272 H\n0.128487 0.360848 0.355728 H\n0.371513 0.360848 0.855728 H\n0.871513 0.639152 0.644272 H\n0.559069 0.259733 0.858371 H\n0.059069 0.740267 0.641629 H\n0.440931 0.740267 0.141629 H\n0.940931 0.259733 0.358371 H\n0.712789 0.558552 0.827565 H\n0.212789 0.441448 0.672435 H\n0.287211 0.441448 0.172435 H\n0.787211 0.558552 0.327565 H\n0.219644 0.296833 0.101662 H\n0.719644 0.703167 0.398338 H\n0.780356 0.703167 0.898338 H\n0.280356 0.296833 0.601662 H\n0.659542 0.907922 0.058879 H\n0.159542 0.092078 0.441121 H\n0.340458 0.092078 0.941121 H\n0.840458 0.907922 0.558879 H\n0.700112 0.119006 0.076404 H\n0.200112 0.880994 0.423596 H\n0.299888 0.880994 0.923596 H\n0.799888 0.119006 0.576404 H\n0.669696 0.034400 0.309185 H\n0.169696 0.965600 0.190815 H\n0.330304 0.965600 0.690815 H\n0.830304 0.034400 0.809185 H\n0.500371 0.096012 0.695430 H\n0.000371 0.903988 0.804570 H\n0.499629 0.903988 0.304570 H\n0.999629 0.096012 0.195430 H\n0.394378 0.625303 0.558571 H\n0.894378 0.374697 0.941429 H\n0.605622 0.374697 0.441429 H\n0.105622 0.625303 0.058571 H\n0.574829 0.643093 0.615794 H\n0.074829 0.356907 0.884206 H\n0.425171 0.356907 0.384206 H\n0.925171 0.643093 0.115794 H\n0.748454 0.347128 0.692056 C\n0.248454 0.652872 0.807944 C\n0.251546 0.652872 0.307944 C\n0.751546 0.347128 0.192056 C\n0.722388 0.519087 0.705595 O\n0.222388 0.480913 0.794405 O\n0.277612 0.480913 0.294405 O\n0.777612 0.519087 0.205595 O\n0.841379 0.318712 0.611621 O\n0.341379 0.681288 0.888379 O\n0.158621 0.681288 0.388379 O\n0.658621 0.318712 0.111621 O\n0.680107 0.208177 0.759331 O\n0.180107 0.791823 0.740669 O\n0.319893 0.791823 0.240669 O\n0.819893 0.208177 0.259331 O\n0.535386 0.707050 0.092839 O\n0.035386 0.292950 0.407161 O\n0.464614 0.292950 0.907161 O\n0.964614 0.707050 0.592839 O\n0.721420 0.581212 0.903971 O\n0.221420 0.418788 0.596029 O\n0.278580 0.418788 0.096029 O\n0.778580 0.581212 0.403971 O\n0.752640 0.010075 0.547779 O\n0.252640 0.989925 0.952221 O\n0.247360 0.989925 0.452221 O\n0.747360 0.010075 0.047779 O\n0.593033 0.935489 0.352054 O\n0.093033 0.064511 0.147946 O\n0.406967 0.064511 0.647946 O\n0.906967 0.935489 0.852054 O\n0.491920 0.712046 0.561806 O\n0.991920 0.287954 0.938194 O\n0.508080 0.287954 0.438194 O\n0.008080 0.712046 0.061806 O\n",
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"elements": [
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"C",
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],
"chemical_system": "C-H-Mg-O",
"density": 1.6690829991623417,
"density_atomic": 0.11527536525313796,
"volume": 693.990427393786,
"volume_molar": 5.224135049822424,
"formula_full": "Mg4 H40 C4 O32",
"formula_reduced": "MgH10CO8",
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"energy": -462.26622125,
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"updated_at": "2021-11-28T01:34:58.476000Z",
"spacegroup": 14
}
]
}