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{
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"created_at": "2022-09-04T14:46:51.911552Z",
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{
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"structure_string": "U4 Si10 Rh6\n1.0\n5.859691 5.676238 0.000000\n-5.859691 5.676238 0.000000\n0.000000 2.859254 4.995548\nU Si Rh\n4 10 6\ndirect\n0.865363 0.595898 0.264905 U\n0.404102 0.134637 0.235095 U\n0.134637 0.404102 0.735095 U\n0.595898 0.865363 0.764905 U\n0.056653 0.265421 0.335898 Si\n0.734579 0.943347 0.164102 Si\n0.943347 0.734579 0.664102 Si\n0.265421 0.056653 0.835898 Si\n0.211075 0.788925 0.250000 Si\n0.788925 0.211075 0.750000 Si\n0.510977 0.489023 0.250000 Si\n0.489023 0.510977 0.750000 Si\n0.778855 0.221145 0.250000 Si\n0.221145 0.778855 0.750000 Si\n0.255398 0.538788 0.123617 Rh\n0.461212 0.744602 0.376383 Rh\n0.744602 0.461212 0.876383 Rh\n0.538788 0.255398 0.623617 Rh\n0.999804 0.000196 0.250000 Rh\n0.000196 0.999804 0.750000 Rh\n",
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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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"volume": 688.982972449906,
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"formula_full": "Ba6 Al4 Ga4 Fe4 O24",
"formula_reduced": "Ba3Al2Ga2(FeO6)2",
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"updated_at": "2021-11-28T01:37:34.570000Z",
"spacegroup": 4
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{
"id": "mp-1199543",
"created_at": "2022-09-04T14:46:51.859344Z",
"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",
"nsites": 40,
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"elements": [
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"density": 1.7847401922801014,
"density_atomic": 0.04797186244166741,
"volume": 833.822119135754,
"volume_molar": 12.553485425592498,
"formula_full": "Tc4 C16 N4 O16",
"formula_reduced": "TcC4NO4",
"formula_anonymous": "ABC4D4",
"energy": -298.73227538,
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"updated_at": "2021-11-28T01:38:09.436000Z",
"spacegroup": 18
},
{
"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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],
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"density_atomic": 0.08128537102864057,
"volume": 369.0700998268141,
"volume_molar": 7.408640304881088,
"formula_full": "La4 Ti1 Mn5 Pb2 O18",
"formula_reduced": "La4TiMn5(PbO9)2",
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"energy": -251.65536461,
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{
"id": "mp-21562",
"created_at": "2022-09-04T14:46:51.910933Z",
"structure_string": "Sm12 In4 Se24\n1.0\n4.100949 0.000000 0.000000\n0.000000 14.322200 0.000000\n0.000000 0.000000 17.586247\nSm In Se\n12 4 24\ndirect\n0.500000 0.748960 0.605934 Sm\n0.500000 0.251040 0.394066 Sm\n0.000000 0.248960 0.894066 Sm\n0.000000 0.751040 0.105934 Sm\n0.500000 0.959330 0.775752 Sm\n0.500000 0.040670 0.224248 Sm\n0.000000 0.459330 0.724248 Sm\n0.000000 0.540670 0.275752 Sm\n0.500000 0.186819 0.645675 Sm\n0.500000 0.813181 0.354325 Sm\n0.000000 0.686819 0.854325 Sm\n0.000000 0.313181 0.145675 Sm\n0.500000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.000000 In\n0.000000 0.000000 0.500000 In\n0.500000 0.977210 0.604369 Se\n0.500000 0.022790 0.395631 Se\n0.000000 0.477210 0.895631 Se\n0.000000 0.522790 0.104369 Se\n0.500000 0.095165 0.912704 Se\n0.500000 0.904835 0.087296 Se\n0.000000 0.595165 0.587296 Se\n0.000000 0.404835 0.412704 Se\n0.500000 0.308549 0.019890 Se\n0.500000 0.691451 0.980110 Se\n0.000000 0.808549 0.480110 Se\n0.000000 0.191451 0.519890 Se\n0.500000 0.317383 0.785153 Se\n0.500000 0.682617 0.214847 Se\n0.000000 0.817383 0.714847 Se\n0.000000 0.182617 0.285153 Se\n0.000000 0.112449 0.748340 Se\n0.000000 0.887551 0.251660 Se\n0.500000 0.612449 0.751660 Se\n0.500000 0.387551 0.248340 Se\n0.000000 0.112094 0.116975 Se\n0.000000 0.887906 0.883025 Se\n0.500000 0.612094 0.383025 Se\n0.500000 0.387906 0.616975 Se\n",
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"formula_full": "Sm12 In4 Se24",
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{
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"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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"formula_full": "Sr1 Sm3 Ni2 O8",
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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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"structure_string": "K2 Li2 H8 S4 N4 O12\n1.0\n8.568784 0.000000 0.000000\n0.000000 5.302374 0.000000\n0.000000 2.306591 8.702632\nK Li H S N O\n2 2 8 4 4 12\ndirect\n0.500014 0.202394 0.464585 K\n0.000014 0.797606 0.535415 K\n0.807318 0.093036 0.843395 Li\n0.307318 0.906964 0.156605 Li\n0.158661 0.458699 0.858461 H\n0.658661 0.541301 0.141539 H\n0.291896 0.487178 0.714966 H\n0.791896 0.512822 0.285034 H\n0.022808 0.626934 0.047681 H\n0.522808 0.373066 0.952319 H\n0.953011 0.318758 0.079006 H\n0.453011 0.681242 0.920994 H\n0.191301 0.086958 0.794087 S\n0.691301 0.913042 0.205913 S\n0.132631 0.358134 0.253437 S\n0.632631 0.641866 0.746563 S\n0.185440 0.410331 0.757230 N\n0.685440 0.589669 0.242770 N\n0.050764 0.431986 0.079155 N\n0.550764 0.568014 0.920845 N\n0.257434 0.030107 0.656637 O\n0.757434 0.969893 0.343363 O\n0.028209 0.999045 0.822835 O\n0.528209 0.000955 0.177165 O\n0.289455 0.981941 0.931386 O\n0.789455 0.018059 0.068614 O\n0.020656 0.400228 0.368310 O\n0.520656 0.599772 0.631690 O\n0.269636 0.530762 0.236949 O\n0.769636 0.469238 0.763051 O\n0.176965 0.081302 0.280715 O\n0.676965 0.918698 0.719285 O\n",
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{
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