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{
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{
"id": "mp-772555",
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"structure_string": "Na8 Li4 Mn4 P4 C4 O28\n1.0\n6.787145 0.000000 0.000000\n0.000000 8.885582 0.000000\n0.000000 0.093158 10.262464\nNa Li Mn P C O\n8 4 4 4 4 28\ndirect\n0.501352 0.083558 0.879343 Na\n0.498648 0.083558 0.379343 Na\n0.248934 0.255451 0.624818 Na\n0.751066 0.255451 0.124818 Na\n0.751437 0.743654 0.876425 Na\n0.248253 0.743242 0.875993 Na\n0.751747 0.743242 0.375993 Na\n0.248563 0.743654 0.376425 Na\n0.733580 0.270437 0.617748 Li\n0.266420 0.270437 0.117748 Li\n0.992599 0.914449 0.626433 Li\n0.007401 0.914449 0.126433 Li\n0.001703 0.359978 0.889122 Mn\n0.998297 0.359978 0.389122 Mn\n0.499079 0.639728 0.612002 Mn\n0.500921 0.639728 0.112002 Mn\n0.504598 0.408938 0.853389 P\n0.495402 0.408938 0.353389 P\n0.995079 0.590710 0.649115 P\n0.004921 0.590710 0.149115 P\n0.999015 0.053156 0.865098 C\n0.000985 0.053156 0.365098 C\n0.508334 0.944839 0.631614 C\n0.491666 0.944839 0.131614 C\n0.525123 0.090486 0.640648 O\n0.474877 0.090486 0.140648 O\n0.999024 0.092511 0.986860 O\n0.000976 0.092511 0.486860 O\n0.998351 0.154639 0.772346 O\n0.001649 0.154639 0.272346 O\n0.319528 0.316799 0.895524 O\n0.686927 0.318104 0.899936 O\n0.313073 0.318104 0.399936 O\n0.680472 0.316799 0.395524 O\n0.511990 0.422687 0.700804 O\n0.981689 0.430179 0.589267 O\n0.488010 0.422687 0.200804 O\n0.018311 0.430179 0.089267 O\n0.499783 0.569701 0.910763 O\n0.998804 0.571508 0.800238 O\n0.500217 0.569701 0.410763 O\n0.001196 0.571508 0.300238 O\n0.816915 0.691955 0.609559 O\n0.181735 0.679809 0.605971 O\n0.818265 0.679809 0.105971 O\n0.183085 0.691955 0.109559 O\n0.498874 0.860856 0.736136 O\n0.501126 0.860856 0.236136 O\n0.499724 0.880626 0.518582 O\n0.500276 0.880626 0.018582 O\n0.000030 0.912000 0.832270 O\n0.999970 0.912000 0.332270 O\n",
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},
{
"id": "mp-699429",
"created_at": "2022-09-04T14:41:03.523553Z",
"structure_string": "V1 H12 C2 S2 O12 F6\n1.0\n3.546792 9.437771 0.000000\n-3.546792 9.437771 0.000000\n0.000000 1.572839 6.459056\nV H C S O F\n1 12 2 2 12 6\ndirect\n0.000000 0.000000 0.000000 V\n0.817281 0.043514 0.690037 H\n0.043514 0.817281 0.690037 H\n0.182719 0.956486 0.309963 H\n0.956486 0.182719 0.309963 H\n0.826785 0.335578 0.700839 H\n0.335578 0.826785 0.700839 H\n0.173215 0.664422 0.299161 H\n0.664422 0.173215 0.299161 H\n0.777555 0.400833 0.927153 H\n0.400833 0.777555 0.927153 H\n0.222445 0.599167 0.072847 H\n0.599167 0.222445 0.072847 H\n0.274260 0.274260 0.711569 C\n0.725740 0.725740 0.288431 C\n0.375468 0.375468 0.689725 S\n0.624532 0.624532 0.310275 S\n0.382692 0.382692 0.904041 O\n0.617308 0.617308 0.095959 O\n0.227072 0.575084 0.575548 O\n0.575084 0.227072 0.575548 O\n0.772928 0.424916 0.424452 O\n0.424916 0.772928 0.424452 O\n0.948842 0.948842 0.746089 O\n0.051158 0.051158 0.253911 O\n0.856861 0.286342 0.845943 O\n0.286342 0.856861 0.845943 O\n0.143139 0.713658 0.154057 O\n0.713658 0.143139 0.154057 O\n0.260709 0.260709 0.520186 F\n0.739291 0.739291 0.479814 F\n0.088770 0.399103 0.814509 F\n0.399103 0.088770 0.814509 F\n0.911230 0.600897 0.185491 F\n0.600897 0.911230 0.185491 F\n",
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"formula_full": "V1 H12 C2 S2 O12 F6",
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},
{
"id": "mp-778677",
"created_at": "2022-09-04T14:41:01.482573Z",
"structure_string": "Li4 Ti1 Fe3 Cu2 P6 O24\n1.0\n8.575808 0.000000 0.000000\n4.133256 7.627844 0.000000\n4.154353 2.522062 7.249748\nLi Ti Fe Cu P O\n4 1 3 2 6 24\ndirect\n0.254257 0.647419 0.846688 Li\n0.715625 0.342490 0.156831 Li\n0.343710 0.155153 0.716008 Li\n0.155970 0.715931 0.344338 Li\n0.147861 0.147635 0.152973 Ti\n0.854164 0.859088 0.854687 Fe\n0.645907 0.642440 0.637491 Fe\n0.350853 0.347836 0.351368 Fe\n0.975794 0.013486 0.998930 Cu\n0.518799 0.495228 0.485980 Cu\n0.252907 0.953076 0.552750 P\n0.951261 0.552611 0.254223 P\n0.554021 0.252167 0.953813 P\n0.756427 0.036312 0.459052 P\n0.451964 0.753310 0.035361 P\n0.042317 0.459743 0.758782 P\n0.870458 0.499833 0.716069 O\n0.702288 0.877722 0.488001 O\n0.943303 0.730487 0.082478 O\n0.459141 0.706463 0.881528 O\n0.008632 0.378109 0.200459 O\n0.760234 0.559938 0.411030 O\n0.740333 0.092673 0.922629 O\n0.538525 0.421183 0.774515 O\n0.825533 0.994196 0.610473 O\n0.407417 0.759483 0.564059 O\n0.916324 0.066749 0.263532 O\n0.618268 0.809566 0.981686 O\n0.381215 0.190616 0.013880 O\n0.095274 0.923019 0.741517 O\n0.595767 0.227643 0.440357 O\n0.194462 0.007991 0.383456 O\n0.439358 0.591963 0.224628 O\n0.260272 0.916651 0.073060 O\n0.230139 0.432299 0.597503 O\n0.024826 0.611223 0.815424 O\n0.536655 0.305294 0.106329 O\n0.064633 0.265408 0.922275 O\n0.312880 0.102831 0.532771 O\n0.102230 0.531735 0.316068 O\n",
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"formula_full": "Li4 Ti1 Fe3 Cu2 P6 O24",
"formula_reduced": "Li4TiFe3Cu2(PO4)6",
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},
{
"id": "mp-1197973",
"created_at": "2022-09-04T14:41:01.358215Z",
"structure_string": "K2 Na2 Al12 Si12 H8 O48\n1.0\n9.020102 0.000000 0.000000\n0.000000 5.195267 0.000000\n0.000000 1.625680 19.818826\nK Na Al Si H O\n2 2 12 12 8 48\ndirect\n0.399111 0.000000 0.000000 K\n0.900695 0.500000 0.000000 K\n0.581230 0.000000 0.500000 Na\n0.114997 0.500000 0.500000 Na\n0.086504 0.264975 0.258458 Al\n0.260385 0.055172 0.395863 Al\n0.086504 0.735025 0.741542 Al\n0.260385 0.944828 0.604137 Al\n0.914546 0.762323 0.256068 Al\n0.740349 0.970849 0.118414 Al\n0.914546 0.237677 0.743932 Al\n0.740349 0.029151 0.881586 Al\n0.585209 0.766766 0.256293 Al\n0.585209 0.233234 0.743707 Al\n0.416351 0.260507 0.257970 Al\n0.416351 0.739493 0.742030 Al\n0.929454 0.062472 0.395426 Si\n0.929454 0.937528 0.604574 Si\n0.070660 0.966540 0.119025 Si\n0.070660 0.033460 0.880975 Si\n0.430468 0.537836 0.396045 Si\n0.756758 0.571926 0.394530 Si\n0.430468 0.462164 0.603955 Si\n0.756758 0.428074 0.605470 Si\n0.570710 0.489292 0.118322 Si\n0.244583 0.455379 0.120135 Si\n0.570710 0.510708 0.881678 Si\n0.244583 0.544621 0.879865 Si\n0.659072 0.155707 0.312216 H\n0.659072 0.844293 0.687784 H\n0.341609 0.870911 0.203175 H\n0.341609 0.129089 0.796825 H\n0.146171 0.641431 0.326156 H\n0.146171 0.358569 0.673844 H\n0.854598 0.385200 0.188547 H\n0.854598 0.614800 0.811453 H\n0.942948 0.055252 0.312964 O\n0.251214 0.135917 0.308385 O\n0.566599 0.062091 0.306849 O\n0.085216 0.132218 0.429667 O\n0.800668 0.269069 0.417542 O\n0.873355 0.771897 0.427237 O\n0.942948 0.944748 0.687036 O\n0.251214 0.864083 0.691615 O\n0.566599 0.937909 0.693151 O\n0.085216 0.867782 0.570333 O\n0.800668 0.730931 0.582458 O\n0.873355 0.228103 0.572763 O\n0.058245 0.972648 0.201457 O\n0.750420 0.890282 0.206007 O\n0.434396 0.965138 0.207348 O\n0.915377 0.914164 0.082799 O\n0.193092 0.752385 0.096137 O\n0.133864 0.250132 0.086366 O\n0.058245 0.027352 0.798543 O\n0.750420 0.109718 0.793993 O\n0.434396 0.034862 0.792652 O\n0.915377 0.085836 0.917201 O\n0.193092 0.247615 0.903863 O\n0.133864 0.749868 0.913634 O\n0.448853 0.550684 0.313018 O\n0.752027 0.622810 0.312794 O\n0.059116 0.561869 0.307533 O\n0.592921 0.630128 0.426815 O\n0.296933 0.725792 0.417458 O\n0.398328 0.246923 0.429830 O\n0.448853 0.449316 0.686982 O\n0.752027 0.377190 0.687206 O\n0.059116 0.438131 0.692467 O\n0.592921 0.369872 0.573185 O\n0.296933 0.274208 0.582542 O\n0.398328 0.753077 0.570170 O\n0.552075 0.477036 0.201500 O\n0.249256 0.404885 0.201828 O\n0.942267 0.465819 0.206519 O\n0.407538 0.410426 0.086631 O\n0.699026 0.295060 0.096697 O\n0.607934 0.775183 0.083698 O\n0.552075 0.522964 0.798500 O\n0.249256 0.595115 0.798172 O\n0.942267 0.534181 0.793481 O\n0.407538 0.589574 0.913369 O\n0.699026 0.704940 0.903303 O\n0.607934 0.224817 0.916302 O\n",
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"formula_full": "K2 Na2 Al12 Si12 H8 O48",
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{
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"structure_string": "P8 H24 C16 N8 Cl8 O4\n1.0\n-7.456545 0.000000 0.000000\n3.283064 9.748524 0.000000\n-0.430292 -4.328664 -13.227588\nP H C N Cl O\n8 24 16 8 8 4\ndirect\n0.644752 0.607780 0.570544 P\n0.745917 0.344198 0.462308 P\n0.945328 0.725097 0.878767 P\n0.355248 0.392220 0.429456 P\n0.254083 0.655802 0.537692 P\n0.852545 0.960127 0.062383 P\n0.147455 0.039873 0.937617 P\n0.054672 0.274903 0.121233 P\n0.624858 0.289493 0.698801 H\n0.874708 0.982100 0.615439 H\n0.057636 0.156073 0.358311 H\n0.334562 0.138674 0.795365 H\n0.665438 0.861326 0.204635 H\n0.839321 0.318875 0.636964 H\n0.291332 0.697919 0.891001 H\n0.643269 0.242224 0.976703 H\n0.160679 0.681125 0.363036 H\n0.799479 0.421410 0.035122 H\n0.125292 0.017900 0.384561 H\n0.859335 0.841197 0.263490 H\n0.016527 0.124037 0.477524 H\n0.140665 0.158803 0.736510 H\n0.307138 0.312656 0.823355 H\n0.692862 0.687344 0.176645 H\n0.375142 0.710507 0.301199 H\n0.708668 0.302081 0.108999 H\n0.200521 0.578590 0.964878 H\n0.326609 0.860541 0.389782 H\n0.356731 0.757776 0.023297 H\n0.983473 0.875963 0.522476 H\n0.942364 0.843927 0.641689 H\n0.673391 0.139459 0.610218 H\n0.241344 0.690874 0.964692 C\n0.010825 0.755892 0.080760 C\n0.885669 0.873693 0.582865 C\n0.896480 0.898764 0.925809 C\n0.688618 0.254065 0.627646 C\n0.758656 0.309126 0.035308 C\n0.379830 0.537852 0.560315 C\n0.989175 0.244108 0.919240 C\n0.103520 0.101236 0.074191 C\n0.620170 0.462148 0.439685 C\n0.768657 0.803387 0.193469 C\n0.597499 0.801747 0.477255 C\n0.311382 0.745935 0.372354 C\n0.402501 0.198253 0.522745 C\n0.114331 0.126307 0.417135 C\n0.231343 0.196613 0.806531 C\n0.403804 0.720543 0.454276 N\n0.695766 0.768340 0.545071 N\n0.919413 0.252214 0.015328 N\n0.879523 0.829551 0.107617 N\n0.304234 0.231660 0.454929 N\n0.120477 0.170449 0.892383 N\n0.596196 0.279457 0.545724 N\n0.080587 0.747786 0.984672 N\n0.721269 0.900623 0.842911 Cl\n0.320610 0.419554 0.108286 Cl\n0.328719 0.824724 0.675778 Cl\n0.278731 0.099377 0.157089 Cl\n0.720881 0.526246 0.338443 Cl\n0.279119 0.473754 0.661557 Cl\n0.671281 0.175276 0.324222 Cl\n0.679390 0.580446 0.891714 Cl\n0.325531 0.099876 0.558357 O\n0.058214 0.697608 0.136240 O\n0.674469 0.900124 0.441643 O\n0.941786 0.302392 0.863760 O\n",
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{
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"structure_string": "Na1 Li3 Ti2 Al2 P6 O24\n1.0\n8.554186 0.000000 0.000000\n4.274690 7.421714 0.000000\n4.271907 2.394259 7.059864\nNa Li Ti Al P O\n1 3 2 2 6 24\ndirect\n0.002012 0.978642 0.000773 Na\n0.745804 0.362002 0.740193 Li\n0.354757 0.143917 0.748544 Li\n0.484198 0.526893 0.489486 Li\n0.641429 0.640848 0.078132 Ti\n0.860795 0.858229 0.422822 Ti\n0.144208 0.145451 0.561892 Al\n0.351293 0.354868 0.937178 Al\n0.457230 0.748770 0.748904 P\n0.962102 0.528123 0.257979 P\n0.749830 0.042014 0.751542 P\n0.251440 0.968148 0.245826 P\n0.045106 0.459391 0.747935 P\n0.532358 0.251423 0.251285 P\n0.276615 0.927451 0.737766 O\n0.635279 0.781063 0.574696 O\n0.942429 0.719509 0.255723 O\n0.442317 0.572157 0.755833 O\n0.128665 0.487840 0.081244 O\n0.506118 0.297728 0.066791 O\n0.982449 0.373181 0.445626 O\n0.769208 0.554118 0.256327 O\n0.913855 0.080223 0.740320 O\n0.575560 0.230506 0.755435 O\n0.305327 0.122106 0.055397 O\n0.202847 0.011613 0.418670 O\n0.785136 0.006027 0.576296 O\n0.713005 0.871157 0.929411 O\n0.418539 0.773343 0.253717 O\n0.080861 0.942720 0.251372 O\n0.238869 0.421597 0.754807 O\n0.013419 0.631381 0.572540 O\n0.490834 0.712790 0.927016 O\n0.871097 0.494198 0.925722 O\n0.555059 0.421154 0.250889 O\n0.062413 0.272006 0.742916 O\n0.366756 0.207468 0.433572 O\n0.721778 0.079951 0.255424 O\n",
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"total_magnetization": 4e-07,
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"updated_at": "2021-11-28T01:35:12.692000Z",
"spacegroup": 1
},
{
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0.762912 0.218470 H\n0.517297 0.292401 0.193961 H\n0.982703 0.707599 0.693961 H\n0.017297 0.207599 0.806039 H\n0.482703 0.792401 0.306039 H\n0.521307 0.399537 0.269693 H\n0.978693 0.600463 0.769693 H\n0.021307 0.100463 0.730307 H\n0.478693 0.899537 0.230307 H\n0.648749 0.552964 0.248520 H\n0.851251 0.447036 0.748520 H\n0.148749 0.947036 0.751480 H\n0.351251 0.052964 0.251480 H\n0.603592 0.528838 0.149993 H\n0.896408 0.471162 0.649993 H\n0.103592 0.971162 0.850007 H\n0.396408 0.028838 0.350007 H\n0.755992 0.543430 0.172943 H\n0.744008 0.456570 0.672943 H\n0.255992 0.956570 0.827057 H\n0.244008 0.043430 0.327057 H\n0.455953 0.556695 0.786316 H\n0.044047 0.443305 0.286316 H\n0.955953 0.943305 0.213684 H\n0.544047 0.056695 0.713684 H\n0.462065 0.640481 0.707177 H\n0.037935 0.359519 0.207177 H\n0.962065 0.859519 0.292823 H\n0.537935 0.140481 0.792823 H\n0.256204 0.504097 0.763719 H\n0.243796 0.495903 0.263719 H\n0.756204 0.995903 0.236281 H\n0.743796 0.004097 0.736281 H\n0.260106 0.588645 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0.490455 O\n0.458975 0.295615 0.990455 O\n0.544607 0.758760 0.668745 O\n0.955393 0.241240 0.168745 O\n0.044607 0.741240 0.331255 O\n0.455393 0.258760 0.831255 O\n0.361127 0.872086 0.602327 O\n0.138873 0.127914 0.102327 O\n0.861127 0.627914 0.397673 O\n0.638873 0.372086 0.897673 O\n0.571593 0.977966 0.607359 O\n0.928407 0.022034 0.107359 O\n0.071593 0.522034 0.392641 O\n0.428407 0.477966 0.892641 O\n0.835713 0.854687 0.627617 O\n0.664287 0.145313 0.127617 O\n0.335713 0.645313 0.372383 O\n0.164287 0.354687 0.872383 O\n0.792078 0.838925 0.469802 O\n0.707922 0.161075 0.969802 O\n0.292078 0.661075 0.530198 O\n0.207922 0.338925 0.030198 O\n0.995847 0.940497 0.520334 O\n0.504153 0.059503 0.020334 O\n0.495847 0.559503 0.479666 O\n0.004153 0.440497 0.979666 O\n0.794846 0.051671 0.539691 O\n0.705154 0.948329 0.039691 O\n0.294846 0.448329 0.460309 O\n0.205154 0.551671 0.960309 O\n0.625173 0.226386 0.590265 O\n0.874827 0.773614 0.090265 O\n0.125173 0.273614 0.409735 O\n0.374827 0.726386 0.909735 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}
]
}