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{
"id": "mp-554370",
"created_at": "2022-09-04T14:42:53.447525Z",
"structure_string": "Ti2 S2 Cl12 O2\n1.0\n6.630078 -0.049820 -0.155828\n-3.300881 7.056635 -2.522738\n-0.007854 -0.125008 11.224452\nTi S Cl O\n2 2 12 2\ndirect\n0.930419 0.767165 0.857587 Ti\n0.069581 0.232835 0.142413 Ti\n0.354530 0.023558 0.299933 S\n0.645470 0.976442 0.700067 S\n0.612261 0.501314 0.807631 Cl\n0.060759 0.826175 0.326866 Cl\n0.453219 0.229034 0.483415 Cl\n0.805270 0.890940 0.060083 Cl\n0.546781 0.770966 0.516585 Cl\n0.965823 0.265449 0.333153 Cl\n0.387739 0.498686 0.192369 Cl\n0.034177 0.734551 0.666847 Cl\n0.194730 0.109060 0.939917 Cl\n0.842234 0.319345 0.061096 Cl\n0.939241 0.173825 0.673134 Cl\n0.157766 0.680655 0.938904 Cl\n0.703603 0.894794 0.786771 O\n0.296397 0.105206 0.213229 O\n",
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{
"id": "mp-758962",
"created_at": "2022-09-04T14:42:53.472761Z",
"structure_string": "Li12 Fe8 P12 O48\n1.0\n6.699507 7.127741 0.000000\n-6.699507 7.127741 0.000000\n0.000000 0.807508 9.747436\nLi Fe P O\n12 8 12 48\ndirect\n0.729333 0.539946 0.899349 Li\n0.984161 0.324153 0.029292 Li\n0.460054 0.270667 0.100651 Li\n0.675847 0.015839 0.970708 Li\n0.467990 0.015317 0.243167 Li\n0.984683 0.532010 0.756833 Li\n0.768336 0.842740 0.232834 Li\n0.157260 0.231664 0.767166 Li\n0.337545 0.999538 0.507424 Li\n0.500046 0.745225 0.402938 Li\n0.000462 0.662455 0.492576 Li\n0.254775 0.499954 0.597062 Li\n0.750121 0.471831 0.278942 Fe\n0.479062 0.755158 0.776504 Fe\n0.029662 0.970338 0.000000 Fe\n0.252275 0.747725 0.000000 Fe\n0.750800 0.249200 0.500000 Fe\n0.528169 0.249879 0.721058 Fe\n0.973255 0.026745 0.500000 Fe\n0.244842 0.520938 0.223496 Fe\n0.327546 0.450092 0.900963 P\n0.848074 0.173322 0.801827 P\n0.348483 0.049581 0.922405 P\n0.826678 0.151926 0.198173 P\n0.450394 0.320961 0.402949 P\n0.049050 0.346657 0.426875 P\n0.950419 0.651517 0.077595 P\n0.549908 0.672454 0.099037 P\n0.179821 0.839723 0.300587 P\n0.653343 0.950950 0.573125 P\n0.160277 0.820179 0.699413 P\n0.679039 0.549606 0.597051 P\n0.211304 0.405352 0.818866 O\n0.470003 0.382352 0.856948 O\n0.933183 0.287526 0.846166 O\n0.690600 0.189946 0.838248 O\n0.310856 0.412676 0.058121 O\n0.390527 0.117399 0.779030 O\n0.890535 0.031124 0.871722 O\n0.810054 0.309400 0.161752 O\n0.190759 0.085127 0.937223 O\n0.381733 0.461519 0.353313 O\n0.110087 0.391828 0.282320 O\n0.433437 0.094808 0.036221 O\n0.968876 0.109465 0.128278 O\n0.125039 0.826803 0.859376 O\n0.379152 0.889105 0.919132 O\n0.887323 0.377203 0.419759 O\n0.611362 0.332983 0.373650 O\n0.712474 0.066817 0.153834 O\n0.412267 0.200144 0.324386 O\n0.091397 0.434766 0.539478 O\n0.834819 0.124142 0.357896 O\n0.667017 0.388638 0.626350 O\n0.914873 0.809241 0.062777 O\n0.587324 0.689144 0.941879 O\n0.411782 0.310389 0.560327 O\n0.084130 0.191754 0.455085 O\n0.333971 0.610054 0.871465 O\n0.173197 0.874961 0.140624 O\n0.905192 0.566563 0.963779 O\n0.594648 0.788696 0.181134 O\n0.307717 0.901315 0.348242 O\n0.110895 0.620848 0.080868 O\n0.389946 0.666029 0.128535 O\n0.622797 0.112677 0.580241 O\n0.875858 0.165181 0.642104 O\n0.040683 0.893755 0.367771 O\n0.565234 0.908603 0.460522 O\n0.617648 0.529997 0.143052 O\n0.882601 0.609473 0.220970 O\n0.808246 0.915870 0.544915 O\n0.182666 0.681705 0.335408 O\n0.106245 0.959317 0.632229 O\n0.608172 0.889913 0.717680 O\n0.689611 0.588218 0.439673 O\n0.318295 0.817334 0.664592 O\n0.098685 0.692283 0.651758 O\n0.538481 0.618267 0.646687 O\n0.799856 0.587733 0.675614 O\n",
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"formula_full": "Li12 Fe8 P12 O48",
"formula_reduced": "Li3Fe2(PO4)3",
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"energy": -576.17396316,
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"updated_at": "2021-11-28T01:35:57.211000Z",
"spacegroup": 5
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{
"id": "mp-1391883",
"created_at": "2022-09-04T14:42:53.484883Z",
"structure_string": "Ca1 Cr4 S8\n1.0\n6.093908 -3.597705 0.000000\n6.093908 3.597705 0.000000\n3.969905 0.000000 5.858246\nCa Cr S\n1 4 8\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.500000 0.000000 0.500000 Cr\n0.000000 0.500000 0.500000 Cr\n0.733999 0.287527 0.733999 S\n0.733999 0.733999 0.287527 S\n0.287527 0.733999 0.733999 S\n0.737677 0.737677 0.737677 S\n0.262323 0.262323 0.262323 S\n0.266001 0.266001 0.712473 S\n0.712473 0.266001 0.266001 S\n0.266001 0.712473 0.266001 S\n",
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"volume": 256.87334637081057,
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"formula_full": "Ca1 Cr4 S8",
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"formula_anonymous": "AB4C8",
"energy": -85.80257855,
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"spacegroup": 166
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{
"id": "mp-1216611",
"created_at": "2022-09-04T14:42:53.510687Z",
"structure_string": "Tl1 In3\n1.0\n3.292527 0.000000 0.000000\n0.000000 3.292527 0.000000\n0.000000 0.000000 10.620154\nTl In\n1 3\ndirect\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.729823 In\n0.000000 0.000000 0.500000 In\n0.500000 0.500000 0.270177 In\n",
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{
"id": "mp-13674",
"created_at": "2022-09-04T14:42:53.531013Z",
"structure_string": "Na8 Ge8 Au24\n1.0\n9.204860 0.000000 0.000000\n0.000000 9.204860 0.000000\n0.000000 0.000000 9.204860\nNa Ge Au\n8 8 24\ndirect\n0.099005 0.099005 0.099005 Na\n0.400995 0.900995 0.599005 Na\n0.599005 0.400995 0.900995 Na\n0.900995 0.599005 0.400995 Na\n0.900995 0.900995 0.900995 Na\n0.599005 0.099005 0.400995 Na\n0.400995 0.599005 0.099005 Na\n0.099005 0.400995 0.599005 Na\n0.112484 0.887516 0.387516 Ge\n0.887516 0.387516 0.112484 Ge\n0.612484 0.612484 0.612484 Ge\n0.612484 0.887516 0.112484 Ge\n0.887516 0.112484 0.612484 Ge\n0.112484 0.612484 0.887516 Ge\n0.387516 0.387516 0.387516 Ge\n0.387516 0.112484 0.887516 Ge\n0.590874 0.731471 0.361136 Au\n0.731471 0.361136 0.590874 Au\n0.768529 0.638864 0.090874 Au\n0.268529 0.861136 0.909126 Au\n0.638864 0.090874 0.768529 Au\n0.590874 0.768529 0.861136 Au\n0.861136 0.590874 0.768529 Au\n0.638864 0.409126 0.268529 Au\n0.090874 0.731471 0.138864 Au\n0.138864 0.090874 0.731471 Au\n0.909126 0.231471 0.361136 Au\n0.409126 0.268529 0.638864 Au\n0.361136 0.909126 0.231471 Au\n0.268529 0.638864 0.409126 Au\n0.231471 0.361136 0.909126 Au\n0.731471 0.138864 0.090874 Au\n0.090874 0.768529 0.638864 Au\n0.861136 0.909126 0.268529 Au\n0.909126 0.268529 0.861136 Au\n0.361136 0.590874 0.731471 Au\n0.138864 0.409126 0.231471 Au\n0.409126 0.231471 0.138864 Au\n0.231471 0.138864 0.409126 Au\n0.768529 0.861136 0.590874 Au\n",
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"formula_full": "Na8 Ge8 Au24",
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{
"id": "mp-1245980",
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"structure_string": "Ga2 C3 N6\n1.0\n10.461097 -1.213535 -1.489159\n0.791337 2.958150 0.000000\n-0.669578 0.179119 4.991658\nGa C N\n2 3 6\ndirect\n0.282201 0.858899 0.781587 Ga\n0.717799 0.141101 0.218413 Ga\n0.670308 0.664846 0.696007 C\n0.329692 0.335154 0.303993 C\n0.000000 0.000000 0.500000 C\n0.328611 0.335694 0.547327 N\n0.671389 0.664306 0.452673 N\n0.335458 0.332272 0.062896 N\n0.664542 0.667728 0.937104 N\n0.901674 0.049163 0.302398 N\n0.098326 0.950837 0.697602 N\n",
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{
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"structure_string": "K4 H12 C4 N4\n1.0\n7.259325 0.000000 0.000000\n0.000000 5.664499 0.000000\n-3.935914 0.000000 7.695076\nK H C N\n4 12 4 4\ndirect\n0.682279 0.418124 0.401288 K\n0.682279 0.081876 0.901288 K\n0.317721 0.581876 0.598712 K\n0.317721 0.918124 0.098712 K\n0.817704 0.740910 0.218051 H\n0.817704 0.759090 0.718051 H\n0.182296 0.259090 0.781949 H\n0.182296 0.240910 0.281949 H\n0.827861 0.871367 0.394267 H\n0.827861 0.628633 0.894267 H\n0.172139 0.128633 0.605733 H\n0.172139 0.371367 0.105733 H\n0.016006 0.918656 0.337939 H\n0.016006 0.581344 0.837939 H\n0.983994 0.081344 0.662061 H\n0.983994 0.418656 0.162061 H\n0.443553 0.422211 0.009823 C\n0.443553 0.077789 0.509823 C\n0.556447 0.577789 0.990177 C\n0.556447 0.922211 0.490177 C\n0.917466 0.793658 0.343787 N\n0.917466 0.706342 0.843787 N\n0.082534 0.206342 0.656213 N\n0.082534 0.293658 0.156213 N\n",
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{
"id": "mp-1209061",
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"structure_string": "Sc4 Ge6 Ir7\n1.0\n-4.104904 4.104904 4.104904\n4.104904 -4.104904 4.104904\n4.104904 4.104904 -4.104904\nSc Ge Ir\n4 6 7\ndirect\n0.500000 0.500000 0.500000 Sc\n0.000000 0.000000 0.500000 Sc\n0.000000 0.500000 0.000000 Sc\n0.500000 0.000000 0.000000 Sc\n0.000000 0.311758 0.311758 Ge\n0.000000 0.688242 0.688242 Ge\n0.311758 0.000000 0.311758 Ge\n0.688242 0.000000 0.688242 Ge\n0.311758 0.311758 0.000000 Ge\n0.688242 0.688242 0.000000 Ge\n0.500000 0.750000 0.250000 Ir\n0.500000 0.250000 0.750000 Ir\n0.250000 0.500000 0.750000 Ir\n0.750000 0.500000 0.250000 Ir\n0.750000 0.250000 0.500000 Ir\n0.250000 0.750000 0.500000 Ir\n0.000000 0.000000 0.000000 Ir\n",
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{
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