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{
"id": "mp-1229132",
"created_at": "2022-09-04T14:46:52.130442Z",
"structure_string": "Ba6 Al4 Ga4 Fe4 O24\n1.0\n9.094677 0.000000 0.000000\n0.000000 9.316799 0.000000\n0.000000 4.608563 8.131197\nBa Al Ga Fe O\n6 4 4 4 24\ndirect\n0.235271 0.666263 0.658360 Ba\n0.735271 0.333737 0.341640 Ba\n0.238394 0.340947 0.328960 Ba\n0.738394 0.659053 0.671040 Ba\n0.243154 0.992791 0.010822 Ba\n0.743154 0.007209 0.989178 Ba\n0.042407 0.321834 0.670816 Al\n0.542407 0.678166 0.329184 Al\n0.935073 0.993549 0.672146 Al\n0.435073 0.006451 0.327854 Al\n0.040787 0.002939 0.339089 Ga\n0.540787 0.997061 0.660911 Ga\n0.040106 0.669205 0.005544 Ga\n0.540106 0.330795 0.994456 Ga\n0.944216 0.330351 0.996691 Fe\n0.444216 0.669649 0.003309 Fe\n0.935135 0.657761 0.348555 Fe\n0.435135 0.342239 0.651445 Fe\n0.982737 0.530621 0.574961 O\n0.482737 0.469379 0.425039 O\n0.741511 0.333069 0.953720 O\n0.241511 0.666931 0.046280 O\n0.972799 0.207701 0.580506 O\n0.472799 0.792299 0.419494 O\n0.993510 0.890682 0.881922 O\n0.493510 0.109318 0.118078 O\n0.998628 0.880339 0.235872 O\n0.498628 0.119661 0.764128 O\n0.969925 0.554394 0.220680 O\n0.469925 0.445606 0.779320 O\n0.732283 0.659368 0.370844 O\n0.232283 0.340632 0.629156 O\n0.999998 0.894588 0.562803 O\n0.499998 0.105412 0.437197 O\n0.020351 0.220444 0.888167 O\n0.520351 0.779556 0.111833 O\n0.004343 0.554381 0.894174 O\n0.504343 0.445619 0.105826 O\n0.742572 0.970213 0.679826 O\n0.242572 0.029787 0.320174 O\n0.968899 0.217089 0.228197 O\n0.468899 0.782911 0.771803 O\n",
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{
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"structure_string": "Tc4 C16 N4 O16\n1.0\n0.000000 0.000000 5.085011\n11.410728 0.000000 0.000000\n0.000000 14.370377 0.000000\nTc C N O\n4 16 4 16\ndirect\n0.441448 0.254124 0.732839 Tc\n0.441448 0.745876 0.267161 Tc\n0.558552 0.754124 0.767161 Tc\n0.558552 0.245876 0.232839 Tc\n0.054034 0.909092 0.559634 C\n0.054034 0.090908 0.440366 C\n0.945966 0.409092 0.940366 C\n0.945966 0.590908 0.059634 C\n0.813930 0.060522 0.490609 C\n0.813930 0.939478 0.509391 C\n0.186070 0.560522 0.009391 C\n0.186070 0.439478 0.990609 C\n0.866282 0.606900 0.622326 C\n0.866282 0.393100 0.377674 C\n0.133718 0.106900 0.877674 C\n0.133718 0.893100 0.122326 C\n0.001272 0.555539 0.563756 C\n0.001272 0.444461 0.436244 C\n0.998728 0.055539 0.936244 C\n0.998728 0.944461 0.063756 C\n0.118250 0.000000 0.500000 N\n0.881750 0.500000 0.000000 N\n0.132491 0.500000 0.500000 N\n0.867509 0.000000 0.000000 N\n0.774155 0.228200 0.731817 O\n0.774155 0.771800 0.268183 O\n0.225845 0.728200 0.768183 O\n0.225845 0.271800 0.231817 O\n0.318952 0.228207 0.623732 O\n0.318952 0.771793 0.376268 O\n0.681048 0.728207 0.876268 O\n0.681048 0.271793 0.123732 O\n0.385848 0.397698 0.762749 O\n0.385848 0.602302 0.237251 O\n0.614152 0.897698 0.737251 O\n0.614152 0.102302 0.262749 O\n0.306607 0.149878 0.825276 O\n0.306607 0.850122 0.174724 O\n0.693393 0.649878 0.674724 O\n0.693393 0.350122 0.325276 O\n",
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],
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"formula_full": "Tc4 C16 N4 O16",
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{
"id": "mp-706223",
"created_at": "2022-09-04T14:46:51.861114Z",
"structure_string": "La4 Ti1 Mn5 Pb2 O18\n1.0\n5.546251 0.000000 0.000000\n-0.002490 5.621878 0.000000\n-2.632716 -2.802033 11.836626\nLa Ti Mn Pb O\n4 1 5 2 18\ndirect\n0.750406 0.246422 0.499985 La\n0.582591 0.086099 0.169631 La\n0.916266 0.416868 0.831027 La\n0.249603 0.749176 0.499982 La\n0.998504 0.000630 0.000167 Ti\n0.333134 0.333907 0.666568 Mn\n0.667234 0.666536 0.333240 Mn\n0.167436 0.166366 0.334697 Mn\n0.499592 0.500059 0.999962 Mn\n0.832314 0.834243 0.665615 Mn\n0.085766 0.585213 0.169614 Pb\n0.414191 0.913652 0.830284 Pb\n0.546227 0.594035 0.639852 O\n0.873177 0.949012 0.318591 O\n0.042795 0.544415 0.645242 O\n0.082862 0.126027 0.165276 O\n0.248116 0.187828 0.497686 O\n0.208014 0.266261 0.979395 O\n0.389840 0.892989 0.321064 O\n0.288262 0.792248 0.020376 O\n0.418197 0.463141 0.835413 O\n0.580479 0.518842 0.165047 O\n0.724212 0.218798 0.984926 O\n0.628168 0.128412 0.681293 O\n0.781554 0.739632 0.015540 O\n0.750406 0.806232 0.500536 O\n0.920998 0.855630 0.835903 O\n0.955471 0.451805 0.360493 O\n0.108055 0.069581 0.678069 O\n0.456127 0.395941 0.354525 O\n",
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"density": 7.11137374475427,
"density_atomic": 0.08128537102864057,
"volume": 369.0700998268141,
"volume_molar": 7.408640304881088,
"formula_full": "La4 Ti1 Mn5 Pb2 O18",
"formula_reduced": "La4TiMn5(PbO9)2",
"formula_anonymous": "AB2C4D5E18",
"energy": -251.65536461,
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"spacegroup": 1
},
{
"id": "mp-1104671",
"created_at": "2022-09-04T14:46:42.512037Z",
"structure_string": "Ni2 S2 O10\n1.0\n-3.420758 -3.923563 0.000000\n-3.420758 3.923563 0.000000\n3.353862 0.000000 -6.493075\nNi S O\n2 2 10\ndirect\n0.000000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.659224 0.340776 0.750000 S\n0.340776 0.659224 0.250000 S\n0.079339 0.920661 0.750000 O\n0.920661 0.079339 0.250000 O\n0.667249 0.133847 0.854253 O\n0.866153 0.332751 0.645747 O\n0.332751 0.866153 0.145747 O\n0.133847 0.667249 0.354253 O\n0.374940 0.277226 0.598226 O\n0.722774 0.625060 0.901774 O\n0.625060 0.722774 0.401774 O\n0.277226 0.374940 0.098226 O\n",
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"density": 3.2536448291852276,
"density_atomic": 0.08032387266124283,
"volume": 174.2943851704396,
"volume_molar": 7.497323722671742,
"formula_full": "Ni2 S2 O10",
"formula_reduced": "NiSO5",
"formula_anonymous": "ABC5",
"energy": -86.35570819,
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{
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"created_at": "2022-09-04T14:46:51.916215Z",
"structure_string": "Sr1 Sm3 Ni2 O8\n1.0\n2.667422 -6.208116 0.000000\n2.667422 6.208116 0.000000\n0.000000 0.000000 5.380376\nSr Sm Ni O\n1 3 2 8\ndirect\n0.644365 0.355635 0.000000 Sr\n0.136813 0.863187 0.500000 Sm\n0.861238 0.138762 0.500000 Sm\n0.363526 0.636474 0.000000 Sm\n0.503470 0.496530 0.500000 Ni\n0.003716 0.996284 0.000000 Ni\n0.318628 0.681372 0.500000 O\n0.836241 0.163759 0.000000 O\n0.177727 0.822273 0.000000 O\n0.676899 0.323101 0.500000 O\n0.244196 0.255507 0.739267 O\n0.744493 0.755804 0.260733 O\n0.744493 0.755804 0.739267 O\n0.244196 0.255507 0.260733 O\n",
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{
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"structure_string": "Ca1 Eu1 Y1 Nb1 O6\n1.0\n-0.000000 -4.202425 -4.202425\n4.202425 0.000000 -4.202425\n4.202425 -4.202425 0.000000\nCa Eu Y Nb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ca\n0.250000 0.250000 0.250000 Eu\n0.500000 0.500000 0.500000 Y\n-0.000000 0.000000 -0.000000 Nb\n0.761951 0.238049 0.238049 O\n0.238049 0.761951 0.761951 O\n0.761951 0.238049 0.761951 O\n0.238049 0.761951 0.238049 O\n0.761951 0.761951 0.238049 O\n0.238049 0.238049 0.761951 O\n",
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{
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{
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"formula_full": "Gd6 Ag2",
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{
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"created_at": "2022-09-04T14:46:42.636058Z",
"structure_string": "Cd2 P4 O20\n1.0\n9.956457 0.000000 0.000000\n0.000000 5.145132 0.000000\n0.000000 4.260119 7.508379\nCd P O\n2 4 20\ndirect\n0.500000 0.000000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.704219 0.591580 0.167232 P\n0.795781 0.591580 0.667232 P\n0.295781 0.408420 0.832768 P\n0.204219 0.408420 0.332768 P\n0.856828 0.602255 0.129999 O\n0.643172 0.602255 0.629999 O\n0.143172 0.397745 0.870001 O\n0.356828 0.397745 0.370001 O\n0.632773 0.600841 0.004536 O\n0.867227 0.600841 0.504536 O\n0.367227 0.399159 0.995464 O\n0.132773 0.399159 0.495464 O\n0.662794 0.885977 0.167090 O\n0.837206 0.885977 0.667090 O\n0.337206 0.114023 0.832910 O\n0.162794 0.114023 0.332910 O\n0.667399 0.310005 0.338543 O\n0.832601 0.310005 0.838543 O\n0.332601 0.689995 0.661457 O\n0.167399 0.689995 0.161457 O\n0.969889 0.083160 0.244439 O\n0.530111 0.083160 0.744439 O\n0.030111 0.916840 0.755561 O\n0.469889 0.916840 0.255561 O\n",
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"volume": 384.6338748052797,
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"formula_full": "Cd2 P4 O20",
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{
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{
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{
"id": "mp-1009769",
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}