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{
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{
"id": "mp-1096018",
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"structure_string": "Ba1 Li2 Sn1\n1.0\n-6.338868 6.548757 9.089066\n6.338868 -6.548757 9.089066\n6.338868 6.548757 -9.089066\nBa Li Sn\n1 2 1\ndirect\n0.000000 0.500000 0.500000 Ba\n0.000000 0.210452 0.210452 Li\n0.000000 0.789548 0.789548 Li\n0.000000 0.000000 0.000000 Sn\n",
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{
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{
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"structure_string": "K4 Te4\n1.0\n2.829350 -4.900578 0.000000\n2.829350 4.900578 0.000000\n0.000000 0.000000 12.447902\nK Te\n4 4\ndirect\n0.000000 0.000000 0.000000 K\n0.000000 0.000000 0.500000 K\n0.333333 0.666667 0.250000 K\n0.666667 0.333333 0.750000 K\n0.333333 0.666667 0.636039 Te\n0.666667 0.333333 0.136039 Te\n0.666667 0.333333 0.363961 Te\n0.333333 0.666667 0.863961 Te\n",
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"updated_at": "2021-11-28T01:36:22.902000Z",
"spacegroup": 194
},
{
"id": "mp-707277",
"created_at": "2022-09-04T14:43:56.866951Z",
"structure_string": "Ag8 H16 C16 N24 O8\n1.0\n6.594189 0.000000 0.000000\n0.000000 9.959038 0.000000\n0.000000 0.000000 13.204380\nAg H C N O\n8 16 16 24 8\ndirect\n0.554591 0.210181 0.327680 Ag\n0.054591 0.289819 0.672320 Ag\n0.445409 0.710181 0.172320 Ag\n0.945409 0.789819 0.827680 Ag\n0.445409 0.789819 0.672320 Ag\n0.945409 0.710181 0.327680 Ag\n0.554591 0.289819 0.827680 Ag\n0.054591 0.210181 0.172320 Ag\n0.149215 0.255134 0.418414 H\n0.649215 0.244866 0.581586 H\n0.850785 0.755134 0.081586 H\n0.350785 0.744866 0.918414 H\n0.850785 0.744866 0.581586 H\n0.350785 0.755134 0.418414 H\n0.149215 0.244866 0.918414 H\n0.649215 0.255134 0.081586 H\n0.984375 0.381939 0.464772 H\n0.484375 0.118061 0.535228 H\n0.015625 0.881939 0.035228 H\n0.515625 0.618061 0.964772 H\n0.015625 0.618061 0.535228 H\n0.515625 0.881939 0.464772 H\n0.984375 0.118061 0.964772 H\n0.484375 0.381939 0.035228 H\n0.558573 0.505641 0.344601 C\n0.058573 0.994359 0.655399 C\n0.441427 0.005641 0.155399 C\n0.941427 0.494359 0.844601 C\n0.441427 0.494359 0.655399 C\n0.941427 0.005641 0.344601 C\n0.558573 0.994359 0.844601 C\n0.058573 0.505641 0.155399 C\n0.247946 0.450826 0.407161 C\n0.747946 0.049174 0.592839 C\n0.752054 0.950826 0.092839 C\n0.252054 0.549174 0.907161 C\n0.752054 0.549174 0.592839 C\n0.252054 0.950826 0.407161 C\n0.247946 0.049174 0.907161 C\n0.747946 0.450826 0.092839 C\n0.678324 0.589083 0.321729 N\n0.178324 0.910917 0.678271 N\n0.321676 0.089083 0.178271 N\n0.821676 0.410917 0.821729 N\n0.321676 0.410917 0.678271 N\n0.821676 0.089083 0.321729 N\n0.678324 0.910917 0.821729 N\n0.178324 0.589083 0.178271 N\n0.430720 0.410158 0.364217 N\n0.930720 0.089842 0.635783 N\n0.569280 0.910158 0.135783 N\n0.069280 0.589842 0.864217 N\n0.569280 0.589842 0.635783 N\n0.069280 0.910158 0.364217 N\n0.430720 0.089842 0.864217 N\n0.930720 0.410158 0.135783 N\n0.109080 0.354227 0.422897 N\n0.609080 0.145773 0.577103 N\n0.890920 0.854227 0.077103 N\n0.390920 0.645773 0.922897 N\n0.890920 0.645773 0.577103 N\n0.390920 0.854227 0.422897 N\n0.109080 0.145773 0.922897 N\n0.609080 0.354227 0.077103 N\n0.213549 0.572638 0.429296 O\n0.713549 0.927362 0.570704 O\n0.786451 0.072638 0.070704 O\n0.286451 0.427362 0.929296 O\n0.786451 0.427362 0.570704 O\n0.286451 0.072638 0.429296 O\n0.213549 0.927362 0.929296 O\n0.713549 0.572638 0.070704 O\n",
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"volume": 867.1551229496786,
"volume_molar": 7.252958626608432,
"formula_full": "Ag8 H16 C16 N24 O8",
"formula_reduced": "AgH2C2N3O",
"formula_anonymous": "ABC2D2E3",
"energy": -490.90610849,
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"updated_at": "2021-11-28T01:36:23.325000Z",
"spacegroup": 61
},
{
"id": "mp-510620",
"created_at": "2022-09-04T14:43:58.962540Z",
"structure_string": "Mn2 Zn1 H12 N4 O8\n1.0\n0.000000 5.272551 5.272551\n5.272551 0.000000 5.272551\n5.272551 5.272551 0.000000\nMn Zn H N O\n2 1 12 4 8\ndirect\n0.500000 0.500000 0.500000 Mn\n0.250000 0.250000 0.250000 Mn\n0.000000 0.000000 0.000000 Zn\n0.014755 0.792725 0.792725 H\n0.399794 0.792725 0.014755 H\n0.792725 0.399794 0.792725 H\n0.792725 0.792725 0.399794 H\n0.399794 0.014755 0.792725 H\n0.792725 0.014755 0.399794 H\n0.792725 0.399794 0.014755 H\n0.792725 0.014755 0.792725 H\n0.792725 0.792725 0.014755 H\n0.014755 0.399794 0.792725 H\n0.014755 0.792725 0.399794 H\n0.399794 0.792725 0.792725 H\n0.887235 0.887235 0.887235 N\n0.338294 0.887235 0.887235 N\n0.887235 0.338294 0.887235 N\n0.887235 0.887235 0.338294 N\n0.588815 0.588815 0.588815 O\n0.233555 0.588815 0.588815 O\n0.588815 0.233555 0.588815 O\n0.588815 0.588815 0.233555 O\n0.161407 0.161407 0.161407 O\n0.515778 0.161407 0.161407 O\n0.161407 0.515778 0.161407 O\n0.161407 0.161407 0.515778 O\n",
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"spacegroup": 216
},
{
"id": "mp-1245275",
"created_at": "2022-09-04T14:43:57.142191Z",
"structure_string": "V30 O75\n1.0\n13.036566 0.351976 -0.405064\n0.357309 13.007675 0.006494\n-0.465270 -0.025253 11.877475\nV O\n30 75\ndirect\n0.845892 0.503469 0.944248 V\n0.956342 0.903838 0.108471 V\n0.295126 0.027499 0.694334 V\n0.418870 0.542354 0.819938 V\n0.702132 0.104151 0.462798 V\n0.508399 0.994807 0.784032 V\n0.427278 0.185599 0.913925 V\n0.804286 0.437619 0.548992 V\n0.677755 0.206966 0.937080 V\n0.687812 0.776528 0.952538 V\n0.432863 0.030714 0.322395 V\n0.295084 0.881597 0.463688 V\n0.878188 0.691392 0.592645 V\n0.756797 0.887150 0.743817 V\n0.112237 0.261140 0.307285 V\n0.132488 0.181115 0.524229 V\n0.942053 0.052536 0.637705 V\n0.895871 0.780645 0.328121 V\n0.039830 0.651507 0.019445 V\n0.622395 0.194255 0.224273 V\n0.084208 0.004588 0.897904 V\n0.641606 0.859951 0.380546 V\n0.630582 0.438242 0.333252 V\n0.164937 0.210670 0.038273 V\n0.661328 0.438595 0.779133 V\n0.434714 0.828667 0.182834 V\n0.275700 0.679042 0.331657 V\n0.130480 0.530251 0.277218 V\n0.356338 0.418415 0.978111 V\n0.762347 0.589581 0.161940 V\n0.750615 0.402006 0.411462 O\n0.296944 0.454354 0.088544 O\n0.049728 0.257452 0.006381 O\n0.242985 0.941712 0.582791 O\n0.245459 0.142700 0.611823 O\n0.368375 0.725293 0.242680 O\n0.906446 0.403828 0.896681 O\n0.384995 0.658767 0.782942 O\n0.534776 0.481474 0.748810 O\n0.269198 0.545926 0.341246 O\n0.418219 0.930228 0.430574 O\n0.216458 0.910957 0.356157 O\n0.841840 -0.025188 0.721490 O\n0.915493 0.379930 0.570891 O\n0.410922 0.931004 0.704423 O\n0.923224 0.608270 0.939836 O\n0.994122 0.954406 0.577279 O\n0.003740 0.061971 0.785119 O\n0.156982 0.700647 0.271896 O\n0.787311 0.785504 0.643737 O\n0.727131 0.147837 0.324466 O\n0.255703 0.298697 0.959616 O\n0.506340 0.952761 0.909505 O\n0.380364 0.959045 0.203685 O\n0.583751 0.328226 0.262808 O\n0.634641 0.955582 0.726525 O\n0.142650 0.394922 0.269459 O\n0.621515 -0.008586 0.433203 O\n0.548141 0.484251 0.417972 O\n0.780003 0.144618 0.900750 O\n0.177730 0.085690 0.985203 O\n0.934619 0.735155 0.467247 O\n0.066952 0.567567 0.135546 O\n0.996465 0.780860 0.053919 O\n0.569653 0.148086 0.871290 O\n0.970290 0.869967 0.262858 O\n0.438071 0.803446 0.051341 O\n0.709980 0.654942 0.046391 O\n0.969516 0.665756 0.687770 O\n0.132533 0.303502 0.469361 O\n0.602971 0.757269 0.846529 O\n0.455474 0.311042 -0.023240 O\n0.819662 0.088658 0.546023 O\n0.664675 0.542453 0.239088 O\n0.404612 0.107256 0.772051 O\n0.216859 0.012863 0.794392 O\n0.409970 0.115998 0.021813 O\n0.625863 0.191233 0.516259 O\n0.560882 0.833778 0.254947 O\n0.298118 0.740621 0.466279 O\n0.719028 0.398883 0.656638 O\n0.016170 0.159525 0.588685 O\n0.623137 0.775212 0.474859 O\n0.673890 0.341028 0.879271 O\n0.129671 0.126856 0.393007 O\n0.449624 0.524418 0.966431 O\n0.834002 0.925348 0.086922 O\n0.643005 0.861767 0.039086 O\n0.732659 0.536090 0.842398 O\n0.101100 0.882891 0.876484 O\n0.845675 0.667751 0.239436 O\n0.674729 0.206080 0.087547 O\n0.813043 0.573628 0.557256 O\n0.991069 0.260271 0.274557 O\n0.181299 0.206064 0.188846 O\n0.048223 0.551270 0.371195 O\n0.529277 0.106373 0.253061 O\n0.771939 0.847993 0.346700 O\n0.134760 0.649282 0.940116 O\n0.826570 0.483325 0.095000 O\n0.350684 0.119960 0.355380 O\n0.792486 0.837949 0.877391 O\n0.311520 0.463985 0.832840 O\n0.012692 0.998525 0.029559 O\n0.292353 0.237504 0.865938 O\n",
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{
"id": "mp-752744",
"created_at": "2022-09-04T14:43:57.514462Z",
"structure_string": "Li4 Mn5 O9 F1\n1.0\n5.169991 0.000000 0.000000\n-1.158291 5.276750 0.000000\n-1.810847 -2.605702 7.219422\nLi Mn O F\n4 5 9 1\ndirect\n0.897325 0.806761 0.304941 Li\n0.495089 0.962068 0.476273 Li\n0.112346 0.187639 0.693287 Li\n0.713535 0.416469 0.917479 Li\n0.201411 0.401029 0.393704 Mn\n0.009158 0.986504 0.006117 Mn\n0.601698 0.185104 0.201009 Mn\n0.791922 0.592218 0.598075 Mn\n0.389888 0.791832 0.805135 Mn\n0.940004 0.342112 0.146138 O\n0.554007 0.594853 0.371728 O\n0.137347 0.795513 0.570098 O\n0.354115 0.139366 0.951740 O\n0.665752 0.802570 0.027223 O\n0.279109 0.032335 0.265643 O\n0.864117 0.211398 0.436158 O\n0.438708 0.457966 0.653106 O\n0.004136 0.633405 0.841978 O\n0.749214 0.052397 0.737937 F\n",
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{
"id": "mp-1232285",
"created_at": "2022-09-04T14:43:52.801137Z",
"structure_string": "Tb8 Mg4 Se16\n1.0\n-7.504223 0.000000 0.000000\n-0.003683 -8.699803 0.000000\n1.318308 2.217526 13.618372\nTb Mg Se\n8 4 16\ndirect\n0.864274 0.300339 0.698840 Tb\n0.135726 0.699661 0.301160 Tb\n0.758775 0.126605 0.000660 Tb\n0.241225 0.873395 0.999340 Tb\n0.631547 0.444172 0.299710 Tb\n0.368453 0.555828 0.700290 Tb\n0.632475 0.955984 0.303068 Tb\n0.367525 0.044016 0.696932 Tb\n0.867148 0.800528 0.702630 Mg\n0.132852 0.199472 0.297370 Mg\n0.751052 0.623022 0.996656 Mg\n0.248948 0.376978 0.003344 Mg\n0.906345 0.355671 0.897722 Se\n0.093655 0.644329 0.102278 Se\n0.892019 0.843364 0.891167 Se\n0.107981 0.156636 0.108833 Se\n0.829764 0.219370 0.374551 Se\n0.170236 0.780630 0.625449 Se\n0.810181 0.718884 0.377730 Se\n0.189819 0.281116 0.622270 Se\n0.695817 0.020137 0.626267 Se\n0.304183 0.979863 0.373733 Se\n0.694380 0.542911 0.626826 Se\n0.305620 0.457089 0.373174 Se\n0.605742 0.895370 0.103644 Se\n0.394258 0.104630 0.896356 Se\n0.595385 0.407345 0.101092 Se\n0.404615 0.592655 0.898908 Se\n",
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