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{
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{
"id": "mp-12039",
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"structure_string": "Gd2 Mo2 C3\n1.0\n1.686304 5.947418 0.000000\n-1.686304 5.947418 0.000000\n0.000000 2.285998 5.314067\nGd Mo C\n2 2 3\ndirect\n0.391207 0.391207 0.820814 Gd\n0.608793 0.608793 0.179186 Gd\n0.158209 0.158209 0.675407 Mo\n0.841791 0.841791 0.324593 Mo\n0.000000 0.000000 0.000000 C\n0.249526 0.249526 0.268596 C\n0.750474 0.750474 0.731404 C\n",
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{
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"structure_string": "Li1 Mn2 Fe2 P4 O16\n1.0\n10.187000 0.003189 -0.002019\n0.001853 5.913609 -0.001784\n-0.000797 -0.001486 4.940736\nLi Mn Fe P O\n1 2 2 4 16\ndirect\n0.052058 0.750089 0.073575 Li\n0.235184 0.749359 0.485124 Mn\n0.285768 0.249131 0.943008 Mn\n0.721186 0.749975 0.036280 Fe\n0.772437 0.250001 0.533947 Fe\n0.094630 0.249741 0.401737 P\n0.411533 0.750068 0.920934 P\n0.599021 0.249989 0.084161 P\n0.897526 0.749958 0.592154 P\n0.040938 0.749830 0.679146 O\n0.127791 0.250581 0.704336 O\n0.155475 0.037784 0.253813 O\n0.155891 0.461089 0.252920 O\n0.338365 0.550496 0.771537 O\n0.337183 0.950335 0.771953 O\n0.391302 0.750497 0.221722 O\n0.453527 0.249758 0.153886 O\n0.558187 0.750799 0.845225 O\n0.622816 0.250083 0.779003 O\n0.674251 0.047796 0.229143 O\n0.674025 0.452379 0.229180 O\n0.821285 0.548490 0.730267 O\n0.821336 0.951688 0.730294 O\n0.883098 0.749875 0.280771 O\n0.943938 0.250214 0.364579 O\n",
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"updated_at": "2021-11-28T01:34:59.207000Z",
"spacegroup": 6
},
{
"id": "mp-1214701",
"created_at": "2022-09-04T14:40:27.908430Z",
"structure_string": "Ba4 Li2 U2 O12\n1.0\n5.987538 0.000000 0.000000\n0.000000 6.038146 0.000000\n0.000000 0.000000 8.478797\nBa Li U O\n4 2 2 12\ndirect\n0.000000 0.496540 0.252882 Ba\n0.000000 0.503460 0.747118 Ba\n0.500000 0.996540 0.247118 Ba\n0.500000 0.003460 0.752882 Ba\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.500000 U\n0.500000 0.500000 0.000000 U\n0.500000 0.514271 0.242609 O\n0.500000 0.485729 0.757391 O\n0.000000 0.014271 0.257391 O\n0.000000 0.985729 0.742609 O\n0.244308 0.242672 0.503650 O\n0.244308 0.757328 0.496350 O\n0.744308 0.742672 0.996350 O\n0.744308 0.257328 0.003650 O\n0.255692 0.257328 0.003650 O\n0.255692 0.742672 0.996350 O\n0.755692 0.757328 0.496350 O\n0.755692 0.242672 0.503650 O\n",
"nsites": 20,
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"formula_full": "Ba4 Li2 U2 O12",
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"spacegroup": 58
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{
"id": "mp-1245351",
"created_at": "2022-09-04T14:40:27.908061Z",
"structure_string": "Na56 Mn8 N32\n1.0\n11.841682 0.000000 -0.000000\n-0.000000 11.841682 -0.000000\n0.000000 -0.000000 11.841682\nNa Mn N\n56 8 32\ndirect\n0.000000 -0.000000 0.500000 Na\n0.000000 0.500000 -0.000000 Na\n0.500000 -0.000000 -0.000000 Na\n0.500000 -0.000000 0.500000 Na\n0.500000 0.500000 -0.000000 Na\n0.000000 0.500000 0.500000 Na\n0.000000 0.500000 0.250000 Na\n0.500000 0.750000 -0.000000 Na\n0.250000 0.000000 0.500000 Na\n0.500000 0.250000 -0.000000 Na\n0.750000 -0.000000 0.500000 Na\n0.000000 0.500000 0.750000 Na\n0.304088 0.695912 0.304088 Na\n0.695912 0.304088 0.304088 Na\n0.304088 0.304088 0.695912 Na\n0.695912 0.695912 0.695912 Na\n0.804088 0.804088 0.195912 Na\n0.195912 0.804088 0.804088 Na\n0.804088 0.195912 0.804088 Na\n0.195912 0.195912 0.195912 Na\n0.500000 0.500000 0.253907 Na\n0.500000 0.746093 0.500000 Na\n0.253907 0.500000 0.500000 Na\n0.500000 0.253907 0.500000 Na\n0.746093 0.500000 0.500000 Na\n0.500000 0.500000 0.746093 Na\n0.000000 0.753907 -0.000000 Na\n0.000000 0.000000 0.246093 Na\n0.753907 0.000000 -0.000000 Na\n0.000000 0.000000 0.753907 Na\n0.246093 0.000000 -0.000000 Na\n0.000000 0.246093 -0.000000 Na\n0.558423 0.763417 0.244720 Na\n0.236583 0.755280 0.558423 Na\n0.244720 0.441577 0.236583 Na\n0.441577 0.236583 0.244720 Na\n0.763417 0.244720 0.558423 Na\n0.755280 0.558423 0.236583 Na\n0.558423 0.236583 0.755280 Na\n0.236583 0.244720 0.441577 Na\n0.244720 0.558423 0.763417 Na\n0.441577 0.763417 0.755280 Na\n0.763417 0.755280 0.441577 Na\n0.755280 0.441577 0.763417 Na\n0.058423 0.744720 0.263417 Na\n0.736583 0.058423 0.255280 Na\n0.744720 0.736583 0.941577 Na\n0.941577 0.744720 0.736583 Na\n0.263417 0.058423 0.744720 Na\n0.255280 0.736583 0.058423 Na\n0.058423 0.255280 0.736583 Na\n0.736583 0.941577 0.744720 Na\n0.744720 0.263417 0.058423 Na\n0.941577 0.255280 0.263417 Na\n0.263417 0.941577 0.255280 Na\n0.255280 0.263417 0.941577 Na\n0.500000 0.500000 0.500000 Mn\n0.000000 -0.000000 -0.000000 Mn\n0.500000 0.000000 0.250000 Mn\n0.000000 0.750000 0.500000 Mn\n0.250000 0.500000 -0.000000 Mn\n0.000000 0.250000 0.500000 Mn\n0.750000 0.500000 -0.000000 Mn\n0.500000 0.000000 0.750000 Mn\n0.415100 0.584900 0.415100 N\n0.584900 0.415100 0.415100 N\n0.415100 0.415100 0.584900 N\n0.584900 0.584900 0.584900 N\n0.915100 0.915100 0.084900 N\n0.084900 0.915100 0.915100 N\n0.915100 0.084900 0.915100 N\n0.084900 0.084900 0.084900 N\n0.436877 0.896167 0.162742 N\n0.103833 0.837258 0.436877 N\n0.162742 0.563123 0.103833 N\n0.563123 0.103833 0.162742 N\n0.896167 0.162742 0.436877 N\n0.837258 0.436877 0.103833 N\n0.436877 0.103833 0.837258 N\n0.103833 0.162742 0.563123 N\n0.162742 0.436877 0.896167 N\n0.563123 0.896167 0.837258 N\n0.896167 0.837258 0.563123 N\n0.837258 0.563123 0.896167 N\n0.936877 0.662742 0.396167 N\n0.603833 0.936877 0.337258 N\n0.662742 0.603833 0.063123 N\n0.063123 0.662742 0.603833 N\n0.396167 0.936877 0.662742 N\n0.337258 0.603833 0.936877 N\n0.936877 0.337258 0.603833 N\n0.603833 0.063123 0.662742 N\n0.662742 0.396167 0.936877 N\n0.063123 0.337258 0.396167 N\n0.396167 0.063123 0.337258 N\n0.337258 0.396167 0.063123 N\n",
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"formula_full": "Na56 Mn8 N32",
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"formula_anonymous": "AB4C7",
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},
{
"id": "mp-1195762",
"created_at": "2022-09-04T14:40:27.901893Z",
"structure_string": "Hg12 Se6 O25\n1.0\n5.699922 -7.839516 0.000000\n5.699922 7.839516 0.000000\n-5.082332 0.000000 8.253304\nHg Se O\n12 6 25\ndirect\n0.254805 0.840056 0.888772 Hg\n0.888772 0.254805 0.840056 Hg\n0.840056 0.888772 0.254805 Hg\n0.745195 0.159944 0.111228 Hg\n0.111228 0.745195 0.159944 Hg\n0.159944 0.111228 0.745195 Hg\n0.013758 0.327003 0.543835 Hg\n0.543835 0.013758 0.327003 Hg\n0.327003 0.543835 0.013758 Hg\n0.986242 0.672997 0.456165 Hg\n0.456165 0.986242 0.672997 Hg\n0.672997 0.456165 0.986242 Hg\n0.660958 0.790929 0.502932 Se\n0.502932 0.660958 0.790929 Se\n0.790929 0.502932 0.660958 Se\n0.339042 0.209071 0.497068 Se\n0.497068 0.339042 0.209071 Se\n0.209071 0.497068 0.339042 Se\n0.975977 0.586208 0.651634 O\n0.651634 0.975977 0.586208 O\n0.586208 0.651634 0.975977 O\n0.024023 0.413792 0.348366 O\n0.348366 0.024023 0.413792 O\n0.413792 0.348366 0.024023 O\n0.301306 0.572204 0.745058 O\n0.745058 0.301306 0.572204 O\n0.572204 0.745058 0.301306 O\n0.698694 0.427796 0.254942 O\n0.254942 0.698694 0.427796 O\n0.427796 0.254942 0.698694 O\n0.861830 0.858278 0.547445 O\n0.547445 0.861830 0.858278 O\n0.858278 0.547445 0.861830 O\n0.138170 0.141722 0.452555 O\n0.452555 0.138170 0.141722 O\n0.141722 0.452555 0.138170 O\n0.223466 0.917771 0.704698 O\n0.704698 0.223466 0.917771 O\n0.917771 0.704698 0.223466 O\n0.776534 0.082229 0.295302 O\n0.295302 0.776534 0.082229 O\n0.082229 0.295302 0.776534 O\n0.000000 0.000000 0.000000 O\n",
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"formula_full": "Hg12 Se6 O25",
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{
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"structure_string": "La1 Mo6 S8\n1.0\n4.690592 -4.606434 0.000000\n4.690592 4.606434 0.000000\n0.166805 0.000000 6.572143\nLa Mo S\n1 6 8\ndirect\n0.000000 0.000000 0.000000 La\n0.437645 0.579283 0.773280 Mo\n0.773280 0.437645 0.579283 Mo\n0.579283 0.773280 0.437645 Mo\n0.562355 0.420717 0.226720 Mo\n0.226720 0.562355 0.420717 Mo\n0.420717 0.226720 0.562355 Mo\n0.755848 0.755848 0.755848 S\n0.244152 0.244152 0.244152 S\n0.253302 0.872415 0.626910 S\n0.626910 0.253302 0.872415 S\n0.872415 0.626910 0.253302 S\n0.746698 0.127585 0.373090 S\n0.373090 0.746698 0.127585 S\n0.127585 0.373090 0.746698 S\n",
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{
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"structure_string": "Cs4 Ga4 H16\n1.0\n0.000000 6.104867 0.000000\n0.000000 0.000000 8.111704\n10.196382 0.000000 0.000000\nCs Ga H\n4 4 16\ndirect\n0.250000 0.335724 0.684555 Cs\n0.250000 0.164275 0.184555 Cs\n0.750000 0.664276 0.315445 Cs\n0.750000 0.835724 0.815445 Cs\n0.250000 0.696324 0.060005 Ga\n0.250000 0.803676 0.560005 Ga\n0.750000 0.303676 0.939995 Ga\n0.750000 0.196324 0.439995 Ga\n0.250000 0.620684 0.916405 H\n0.250000 0.879316 0.416405 H\n0.750000 0.379316 0.083595 H\n0.750000 0.120684 0.583595 H\n0.250000 0.558230 0.171297 H\n0.250000 0.941770 0.671297 H\n0.750000 0.441770 0.828703 H\n0.750000 0.058230 0.328703 H\n0.961888 0.188880 0.920695 H\n0.538112 0.311120 0.420695 H\n0.461888 0.811120 0.079305 H\n0.038112 0.688880 0.579305 H\n0.038112 0.811120 0.079305 H\n0.461888 0.688880 0.579305 H\n0.538112 0.188880 0.920695 H\n0.961888 0.311120 0.420695 H\n",
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{
"id": "mp-1235838",
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"structure_string": "Li1 Tl6 C2 O6 F2\n1.0\n6.087252 -0.148537 -0.063709\n-0.113952 6.262747 -4.321339\n-0.108454 0.152148 9.160775\nLi Tl C O F\n1 6 2 6 2\ndirect\n0.765810 0.825334 0.441472 Li\n0.252424 0.643308 0.444271 Tl\n0.725361 0.009570 0.865020 Tl\n0.765652 0.322667 0.570593 Tl\n0.259932 0.037526 0.241365 Tl\n0.245910 0.238588 0.794890 Tl\n0.751594 0.678432 0.048198 Tl\n0.298786 0.647332 0.793481 C\n0.717459 0.385519 0.261679 C\n0.339839 0.663685 0.942330 O\n0.302897 0.814291 0.788434 O\n0.254557 0.460043 0.651499 O\n0.689824 0.392286 0.123879 O\n0.703715 0.203927 0.244831 O\n0.758749 0.559073 0.416313 O\n0.029971 0.958497 0.466192 F\n0.543769 0.901588 0.355553 F\n",
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{
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{
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