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{
"id": "mp-1227728",
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"structure_string": "Ba1 Sr3 Yb2 Re2 O12\n1.0\n9.773533 -2.944296 0.000000\n9.773533 2.944296 0.000000\n8.886558 0.000000 5.021944\nBa Sr Yb Re O\n1 3 2 2 12\ndirect\n0.375024 0.375024 0.375024 Ba\n0.874999 0.874999 0.874999 Sr\n0.125183 0.125183 0.125183 Sr\n0.624815 0.624815 0.624815 Sr\n0.750118 0.750118 0.750118 Yb\n0.249887 0.249887 0.249887 Yb\n0.999783 0.999783 0.999783 Re\n0.500227 0.500227 0.500227 Re\n0.348001 0.883929 0.883929 O\n0.848643 0.383859 0.383859 O\n0.617059 0.150822 0.617059 O\n0.115145 0.652515 0.115145 O\n0.883929 0.883929 0.348001 O\n0.383859 0.383859 0.848643 O\n0.150822 0.617059 0.617059 O\n0.652515 0.115145 0.115145 O\n0.883929 0.348001 0.883929 O\n0.383859 0.848643 0.383859 O\n0.617059 0.617059 0.150822 O\n0.115145 0.115145 0.652515 O\n",
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{
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"structure_string": "Ba2 Sm1 Re1 O6\n1.0\n0.000000 4.285729 4.285729\n4.285729 0.000000 4.285729\n4.285729 4.285729 0.000000\nBa Sm Re O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Sm\n0.000000 0.000000 0.000000 Re\n0.768202 0.231798 0.768202 O\n0.231798 0.231798 0.768202 O\n0.768202 0.768202 0.231798 O\n0.768202 0.231798 0.231798 O\n0.231798 0.768202 0.231798 O\n0.231798 0.768202 0.768202 O\n",
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"updated_at": "2021-11-28T01:38:18.336000Z",
"spacegroup": 225
},
{
"id": "mp-1194628",
"created_at": "2022-09-04T14:45:53.104240Z",
"structure_string": "Ba2 Re6 Se8 O14\n1.0\n8.704775 0.000000 0.000000\n1.663715 8.883116 0.000000\n4.050441 2.389059 7.939167\nBa Re Se O\n2 6 8 14\ndirect\n0.326934 0.862571 0.756496 Ba\n0.673066 0.137429 0.243504 Ba\n0.817214 0.683294 0.504913 Re\n0.182786 0.316706 0.495087 Re\n0.877318 0.337149 0.479667 Re\n0.122682 0.662851 0.520333 Re\n0.879465 0.468241 0.769628 Re\n0.120535 0.531759 0.230372 Re\n0.635388 0.447621 0.700860 Se\n0.364612 0.552379 0.299140 Se\n0.809762 0.573471 0.276776 Se\n0.190238 0.426529 0.723224 Se\n0.230683 0.242748 0.225377 Se\n0.769317 0.757252 0.774623 Se\n0.932043 0.183123 0.737881 Se\n0.067957 0.816877 0.262119 Se\n0.645153 0.834985 0.500156 O\n0.354847 0.165015 0.499844 O\n0.856963 0.188819 0.405896 O\n0.143037 0.811181 0.594104 O\n0.788272 0.427500 0.992932 O\n0.211728 0.572500 0.007068 O\n0.550213 0.742294 0.881263 O\n0.449787 0.257706 0.118737 O\n0.024876 0.980432 0.927156 O\n0.975124 0.019568 0.072844 O\n0.491788 0.129283 0.838976 O\n0.508212 0.870717 0.161024 O\n0.333245 0.110010 0.905178 O\n0.666755 0.889990 0.094822 O\n",
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"formula_full": "Ba2 Re6 Se8 O14",
"formula_reduced": "BaRe3Se4O7",
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},
{
"id": "mp-1228167",
"created_at": "2022-09-04T14:41:35.088737Z",
"structure_string": "Ba4 Sc1 Re1 W1 O12\n1.0\n9.594424 -2.923239 0.000000\n9.594424 2.923239 0.000000\n8.703768 0.000000 4.984247\nBa Sc Re W O\n4 1 1 1 12\ndirect\n0.708096 0.708096 0.708096 Ba\n0.289337 0.289337 0.289337 Ba\n0.868973 0.868973 0.868973 Ba\n0.134730 0.134730 0.134730 Ba\n0.998408 0.998408 0.998408 Sc\n0.419543 0.419543 0.419543 Re\n0.579369 0.579369 0.579369 W\n0.385643 0.385643 0.864937 O\n0.864937 0.385643 0.385643 O\n0.385643 0.864937 0.385643 O\n0.608492 0.608492 0.143614 O\n0.143614 0.608492 0.608492 O\n0.608492 0.143614 0.608492 O\n0.220098 0.220098 0.691212 O\n0.691212 0.220098 0.220098 O\n0.220098 0.691212 0.220098 O\n0.784990 0.784990 0.303335 O\n0.303335 0.784990 0.784990 O\n0.784990 0.303335 0.784990 O\n",
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"formula_full": "Ba4 Sc1 Re1 W1 O12",
"formula_reduced": "Ba4ScReWO12",
"formula_anonymous": "ABCD4E12",
"energy": -155.68843678,
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"updated_at": "2021-11-28T01:35:27.657000Z",
"spacegroup": 160
},
{
"id": "mp-1206861",
"created_at": "2022-09-04T14:40:21.073012Z",
"structure_string": "Ba2 Sc1 Re1 O6\n1.0\n0.000000 4.125275 4.125275\n4.125275 0.000000 4.125275\n4.125275 4.125275 0.000000\nBa Sc Re O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Sc\n0.000000 0.000000 0.000000 Re\n0.758322 0.241678 0.241678 O\n0.241678 0.758322 0.758322 O\n0.241678 0.758322 0.241678 O\n0.758322 0.241678 0.758322 O\n0.241678 0.241678 0.758322 O\n0.758322 0.758322 0.241678 O\n",
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"formula_full": "Ba2 Sc1 Re1 O6",
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{
"id": "mp-1193342",
"created_at": "2022-09-04T14:45:26.617886Z",
"structure_string": "Ba2 Re6 S8 O14\n1.0\n8.670911 0.000000 0.000000\n1.551320 8.613015 0.000000\n1.209974 3.147881 8.463582\nBa Re S O\n2 6 8 14\ndirect\n0.090515 0.647312 0.209687 Ba\n0.909485 0.352688 0.790313 Ba\n0.317668 0.239017 0.527318 Re\n0.682332 0.760983 0.472682 Re\n0.727225 0.130430 0.518185 Re\n0.272775 0.869570 0.481815 Re\n0.518763 0.137947 0.207982 Re\n0.481237 0.862053 0.792018 Re\n0.538470 0.320376 0.345498 S\n0.461530 0.679624 0.654502 S\n0.516739 0.146939 0.709821 S\n0.483261 0.853061 0.290179 S\n0.745867 0.844184 0.676296 S\n0.254133 0.155816 0.323704 S\n0.768184 0.018326 0.310550 S\n0.231816 0.981674 0.689450 S\n0.179002 0.405011 0.544013 O\n0.820998 0.594989 0.455987 O\n0.882201 0.218769 0.542150 O\n0.117799 0.781231 0.457850 O\n0.540773 0.226065 0.007398 O\n0.459227 0.773935 0.992602 O\n0.247813 0.543739 0.983879 O\n0.752187 0.456261 0.016121 O\n0.072118 0.962503 0.021216 O\n0.927882 0.037497 0.978784 O\n0.840555 0.508196 0.097708 O\n0.159445 0.491804 0.902292 O\n0.871150 0.668053 0.023337 O\n0.128850 0.331947 0.976663 O\n",
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{
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"structure_string": "Ba10 Re6 O32\n1.0\n5.539309 -9.594365 0.000000\n5.539309 9.594365 0.000000\n0.000000 0.000000 7.963789\nBa Re O\n10 6 32\ndirect\n0.666667 0.333333 0.502939 Ba\n0.333333 0.666667 0.502939 Ba\n0.333333 0.666667 0.002939 Ba\n0.666667 0.333333 0.002939 Ba\n0.260238 0.260238 0.239571 Ba\n0.739762 0.000000 0.239571 Ba\n0.000000 0.739762 0.239571 Ba\n0.739762 0.739762 0.739571 Ba\n0.260238 0.000000 0.739571 Ba\n0.000000 0.260238 0.739571 Ba\n0.390017 0.390017 0.794903 Re\n0.609983 0.000000 0.794903 Re\n0.000000 0.609983 0.794903 Re\n0.609983 0.609983 0.294903 Re\n0.390017 0.000000 0.294903 Re\n0.000000 0.390017 0.294903 Re\n0.000000 0.000000 0.179350 O\n0.000000 0.000000 0.679350 O\n0.296944 0.296944 0.615679 O\n0.703056 0.000000 0.615679 O\n0.000000 0.703056 0.615679 O\n0.703056 0.703056 0.115679 O\n0.296944 0.000000 0.115679 O\n0.000000 0.296944 0.115679 O\n0.576904 0.446243 0.759131 O\n0.553757 0.130661 0.759131 O\n0.869339 0.423096 0.759131 O\n0.446243 0.576904 0.759131 O\n0.130661 0.553757 0.759131 O\n0.423096 0.869339 0.759131 O\n0.423096 0.553757 0.259131 O\n0.446243 0.869339 0.259131 O\n0.130661 0.576904 0.259131 O\n0.553757 0.423096 0.259131 O\n0.869339 0.446243 0.259131 O\n0.576904 0.130661 0.259131 O\n0.385805 0.254440 0.935425 O\n0.745560 0.131365 0.935425 O\n0.868635 0.614195 0.935425 O\n0.254440 0.385805 0.935425 O\n0.131365 0.745560 0.935425 O\n0.614195 0.868635 0.935425 O\n0.614195 0.745560 0.435425 O\n0.254440 0.868635 0.435425 O\n0.131365 0.385805 0.435425 O\n0.745560 0.614195 0.435425 O\n0.868635 0.254440 0.435425 O\n0.385805 0.131365 0.435425 O\n",
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{
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"structure_string": "Ba4 Re8 O36\n1.0\n7.520710 0.000000 0.000000\n0.017054 7.669126 0.000000\n1.602800 0.091032 15.706995\nBa Re O\n4 8 36\ndirect\n0.221155 0.828542 0.131774 Ba\n0.778845 0.171458 0.868226 Ba\n0.218679 0.180703 0.631042 Ba\n0.781321 0.819297 0.368958 Ba\n0.699737 0.862882 0.649427 Re\n0.300263 0.137118 0.350573 Re\n0.761827 0.693646 0.988238 Re\n0.238173 0.306354 0.011762 Re\n0.284281 0.872458 0.852776 Re\n0.715719 0.127542 0.147224 Re\n0.236487 0.697443 0.508504 Re\n0.763513 0.302557 0.491496 Re\n0.162700 0.029852 0.799058 O\n0.837300 0.970148 0.200942 O\n0.513560 0.921264 0.838764 O\n0.486440 0.078736 0.161236 O\n0.080409 0.647079 0.437094 O\n0.919591 0.352921 0.562906 O\n0.767779 0.849728 0.540188 O\n0.232221 0.150272 0.459812 O\n0.711824 0.494267 0.942242 O\n0.288176 0.505733 0.057758 O\n0.177719 0.971448 0.304154 O\n0.822281 0.028552 0.695846 O\n0.427577 0.785024 0.450560 O\n0.572423 0.214976 0.549440 O\n0.082853 0.333591 0.937055 O\n0.917147 0.666409 0.062945 O\n0.215152 0.879422 0.962057 O\n0.784848 0.120578 0.037943 O\n0.294811 0.512251 0.565431 O\n0.705189 0.487749 0.434569 O\n0.733854 0.660098 0.695535 O\n0.266146 0.339902 0.304465 O\n0.496912 0.345722 0.748281 O\n0.503088 0.654278 0.251719 O\n0.002702 0.569103 0.246151 O\n0.997298 0.430897 0.753849 O\n0.434490 0.215698 0.960531 O\n0.565510 0.784302 0.039469 O\n0.470127 0.911579 0.661366 O\n0.529873 0.088421 0.338634 O\n0.853590 0.834156 0.907303 O\n0.146410 0.165844 0.092697 O\n0.251708 0.662137 0.816203 O\n0.748292 0.337863 0.183797 O\n0.140639 0.852704 0.580418 O\n0.859361 0.147296 0.419582 O\n",
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{
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