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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,136 @@ | ||
| data_image0 | ||
| _chemical_formula_structural Li15Fe16P16O64 | ||
| _chemical_formula_sum "Li15 Fe16 P16 O64" | ||
| _cell_length_a 10.426730235380049 | ||
| _cell_length_b 12.168716371724631 | ||
| _cell_length_c 9.508417402978123 | ||
| _cell_angle_alpha 89.99999999924516 | ||
| _cell_angle_beta 90.00000066344369 | ||
| _cell_angle_gamma 90.00000031204993 | ||
|
|
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| _space_group_name_H-M_alt "P 1" | ||
| _space_group_IT_number 1 | ||
|
|
||
| loop_ | ||
| _space_group_symop_operation_xyz | ||
| 'x, y, z' | ||
|
|
||
| loop_ | ||
| _atom_site_type_symbol | ||
| _atom_site_label | ||
| _atom_site_symmetry_multiplicity | ||
| _atom_site_fract_x | ||
| _atom_site_fract_y | ||
| _atom_site_fract_z | ||
| _atom_site_occupancy | ||
| Li Li1 1.0 8.460433935844137e-08 9.966335298500803e-08 5.987578130810756e-08 1.0000 | ||
| Li Li2 1.0 8.406905256886386e-08 9.879020304148584e-08 0.5000000609702033 1.0000 | ||
| Li Li3 1.0 8.440463298952932e-08 0.5000001002595058 5.995751189388504e-08 1.0000 | ||
| Li Li4 1.0 8.477686842486462e-08 0.500000099397484 0.5000000605897416 1.0000 | ||
| Li Li5 1.0 0.5000000468744605 0.2500000781892159 0.2500000895109828 1.0000 | ||
| Li Li6 1.0 0.5000000469154272 0.25000007846397 0.7500000896321453 1.0000 | ||
| Li Li7 1.0 0.5000000470420483 0.7500000776408304 0.25000008969647464 1.0000 | ||
| Li Li8 1.0 0.5000000477156628 0.7500000778645495 0.7500000902113492 1.0000 | ||
| Li Li9 1.0 0.5000000760915592 3.871303743394495e-08 0.25000012720153125 1.0000 | ||
| Li Li10 1.0 0.5000000765232628 3.814593745217819e-08 0.7500001273094967 1.0000 | ||
| Li Li11 1.0 0.5000000762266598 0.5000000393030483 0.2500001271538796 1.0000 | ||
| Li Li12 1.0 5.359243258301818e-08 0.25000001747944145 9.883535004855762e-08 1.0000 | ||
| Li Li13 1.0 5.538078419525924e-08 0.2500000174452203 0.5000000976988448 1.0000 | ||
| Li Li14 1.0 5.4157201774707253e-08 0.7500000174046083 9.886988361126642e-08 1.0000 | ||
| Li Li15 1.0 5.489041100616922e-08 0.7500000169812381 0.5000000983527638 1.0000 | ||
| Fe Fe1 1.0 0.7796312708620532 0.12500005322874425 0.26208817636800624 1.0000 | ||
| Fe Fe2 1.0 0.7796312709778642 0.12500005347757462 0.7620881765386356 1.0000 | ||
| Fe Fe3 1.0 0.7796312705750224 0.6250000537516646 0.26208817603245166 1.0000 | ||
| Fe Fe4 1.0 0.7796312700118035 0.6250000534544324 0.762088176555667 1.0000 | ||
| Fe Fe5 1.0 0.7203688073469323 0.37500006315053647 0.01208815362142074 1.0000 | ||
| Fe Fe6 1.0 0.7203688077388534 0.37500006337094116 0.5120881522372108 1.0000 | ||
| Fe Fe7 1.0 0.7203688083749066 0.8750000631794325 0.012088152280732633 1.0000 | ||
| Fe Fe8 1.0 0.7203688079992637 0.8750000628137763 0.5120881517358501 1.0000 | ||
| Fe Fe9 1.0 0.27963117143147714 0.12500005371763045 0.48791198908072636 1.0000 | ||
| Fe Fe10 1.0 0.2796311711657745 0.12500005413035567 0.9879119883466094 1.0000 | ||
| Fe Fe11 1.0 0.2796311713770051 0.6250000536110939 0.4879119901451652 1.0000 | ||
| Fe Fe12 1.0 0.2796311700953023 0.6250000535365177 0.9879119893359387 1.0000 | ||
| Fe Fe13 1.0 0.22036877120247517 0.37500006319122947 0.2379119932145082 1.0000 | ||
| Fe Fe14 1.0 0.22036876965726934 0.37500006338310443 0.7379119920098101 1.0000 | ||
| Fe Fe15 1.0 0.22036877025363105 0.8750000629484913 0.2379119938327227 1.0000 | ||
| Fe Fe16 1.0 0.2203687688963045 0.875000063382984 0.7379119910035015 1.0000 | ||
| P P1 1.0 0.09248178387674225 0.12500001085638648 0.20804969969310094 1.0000 | ||
| P P2 1.0 0.09248178321685042 0.1250000100336129 0.7080496996916523 1.0000 | ||
| P P3 1.0 0.09248178375320651 0.6250000103348093 0.20804969960718606 1.0000 | ||
| P P4 1.0 0.0924817831943516 0.6250000103585363 0.7080496991611204 1.0000 | ||
| P P5 1.0 0.40751834211044496 0.37500001977527153 0.4580497595768163 1.0000 | ||
| P P6 1.0 0.40751834259242226 0.3750000201080932 0.9580497597803931 1.0000 | ||
| P P7 1.0 0.407518342479801 0.8750000203251856 0.458049759560041 1.0000 | ||
| P P8 1.0 0.4075183428714757 0.875000020035151 0.958049759814722 1.0000 | ||
| P P9 1.0 0.5924817201188383 0.12500001088703747 0.04195039253718608 1.0000 | ||
| P P10 1.0 0.5924817199603525 0.12500001069558614 0.5419503930777716 1.0000 | ||
| P P11 1.0 0.5924817199843984 0.6250000106749384 0.04195039313842362 1.0000 | ||
| P P12 1.0 0.5924817196505577 0.625000010536053 0.5419503933091819 1.0000 | ||
| P P13 1.0 0.9075182921814062 0.3750000199740832 0.291950407233826 1.0000 | ||
| P P14 1.0 0.9075182919699878 0.3750000195216713 0.7919504067422601 1.0000 | ||
| P P15 1.0 0.9075182923503642 0.875000019946628 0.29195040739623745 1.0000 | ||
| P P16 1.0 0.9075182915427916 0.875000019638097 0.7919504069787612 1.0000 | ||
| O O1 1.0 0.0965192167919466 0.1250000142158397 0.36970571105569394 1.0000 | ||
| O O2 1.0 0.0965192183432028 0.12500001371870276 0.8697057105888799 1.0000 | ||
| O O3 1.0 0.0965192158883415 0.6250000145375723 0.36970571099162414 1.0000 | ||
| O O4 1.0 0.09651922071328045 0.6250000135951715 0.8697057097741766 1.0000 | ||
| O O5 1.0 0.8373024591075314 0.27333706729894897 0.3594178015756598 1.0000 | ||
| O O6 1.0 0.8373024587338637 0.2733370666554857 0.8594178005671593 1.0000 | ||
| O O7 1.0 0.8373024591002322 0.7733370670556208 0.35941780072952717 1.0000 | ||
| O O8 1.0 0.8373024587860373 0.7733370668575978 0.859417802555008 1.0000 | ||
| O O9 1.0 0.8373025226857409 0.476662981572714 0.3594178498233994 1.0000 | ||
| O O10 1.0 0.8373025230216276 0.47666298127242107 0.8594178499775028 1.0000 | ||
| O O11 1.0 0.8373025227060891 0.9766629816430316 0.3594178490812664 1.0000 | ||
| O O12 1.0 0.8373025228385709 0.9766629814058418 0.8594178501537318 1.0000 | ||
| O O13 1.0 0.9034806904511345 0.37500002218493056 0.13029438473713897 1.0000 | ||
| O O14 1.0 0.9034806897234624 0.37500002172357455 0.630294384355442 1.0000 | ||
| O O15 1.0 0.9034806893268793 0.8750000222999843 0.1302943850640131 1.0000 | ||
| O O16 1.0 0.9034806904463165 0.8750000224120269 0.6302943845388616 1.0000 | ||
| O O17 1.0 0.04581962534505196 0.3750000577758953 0.35313025880000054 1.0000 | ||
| O O18 1.0 0.045819624851832004 0.3750000588834004 0.85313025919573 1.0000 | ||
| O O19 1.0 0.045819625080893274 0.8750000582992236 0.35313026044263013 1.0000 | ||
| O O20 1.0 0.0458196244781355 0.8750000585178245 0.8531302585206071 1.0000 | ||
| O O21 1.0 0.40348058993151403 0.37500002238476476 0.11970578651043418 1.0000 | ||
| O O22 1.0 0.40348059469887154 0.37500002191994747 0.6197057863554993 1.0000 | ||
| O O23 1.0 0.4034805896857012 0.875000022153789 0.11970578661340553 1.0000 | ||
| O O24 1.0 0.40348059415911586 0.8750000226848628 0.6197057862239894 1.0000 | ||
| O O25 1.0 0.16269766532336183 0.02333708367802157 0.14058223744784093 1.0000 | ||
| O O26 1.0 0.16269766634766947 0.023337082627300797 0.6405822396386766 1.0000 | ||
| O O27 1.0 0.16269766702889638 0.5233370838433693 0.1405822379159665 1.0000 | ||
| O O28 1.0 0.16269766563771998 0.5233370822952623 0.6405822401384365 1.0000 | ||
| O O29 1.0 0.6626976127508535 0.22666291338991046 0.10941786631864628 1.0000 | ||
| O O30 1.0 0.6626976124777021 0.22666291318182047 0.6094178658023905 1.0000 | ||
| O O31 1.0 0.6626976129445056 0.7266629129821613 0.10941786643602584 1.0000 | ||
| O O32 1.0 0.6626976124684687 0.7266629132980779 0.6094178646911218 1.0000 | ||
| O O33 1.0 0.3373025045422099 0.27333704920339197 0.39058241741549526 1.0000 | ||
| O O34 1.0 0.33730250670948086 0.27333704808736664 0.890582420148141 1.0000 | ||
| O O35 1.0 0.33730250501602205 0.7733370496945517 0.3905824168425856 1.0000 | ||
| O O36 1.0 0.3373025062780873 0.7733370482826316 0.8905824210109718 1.0000 | ||
| O O37 1.0 0.33730256870203357 0.4766629990787919 0.39058236733476204 1.0000 | ||
| O O38 1.0 0.33730257025627886 0.47666300070983064 0.8905823716265135 1.0000 | ||
| O O39 1.0 0.3373025685418659 0.9766629997184172 0.3905823689563332 1.0000 | ||
| O O40 1.0 0.33730257017455006 0.9766630005357761 0.8905823717685998 1.0000 | ||
| O O41 1.0 0.9541804301771768 0.12500007953445563 0.1468700079499705 1.0000 | ||
| O O42 1.0 0.954180429824156 0.12500008004718197 0.6468700075765289 1.0000 | ||
| O O43 1.0 0.9541804299973254 0.625000079726374 0.1468700079863393 1.0000 | ||
| O O44 1.0 0.9541804303023856 0.6250000798229445 0.6468700052634402 1.0000 | ||
| O O45 1.0 0.45418039832996665 0.125000079649906 0.10313023427900042 1.0000 | ||
| O O46 1.0 0.45418039800146826 0.12500008014022287 0.60313023571584 1.0000 | ||
| O O47 1.0 0.4541803984286464 0.6250000798191839 0.10313023530893149 1.0000 | ||
| O O48 1.0 0.45418039780823605 0.6250000795925819 0.6031302368751085 1.0000 | ||
| O O49 1.0 0.5458196250442233 0.37500005855050766 0.3968697362200675 1.0000 | ||
| O O50 1.0 0.5458196243283243 0.37500005811416076 0.8968697317850549 1.0000 | ||
| O O51 1.0 0.5458196253260202 0.8750000582863694 0.3968697356817547 1.0000 | ||
| O O52 1.0 0.5458196247701677 0.8750000587367082 0.896869731308878 1.0000 | ||
| O O53 1.0 0.5965193880600288 0.12500001396424845 0.38029437165826413 1.0000 | ||
| O O54 1.0 0.5965193871209548 0.12500001419673515 0.8802943711559005 1.0000 | ||
| O O55 1.0 0.5965193890371601 0.6250000145617196 0.3802943721679795 1.0000 | ||
| O O56 1.0 0.5965193877077916 0.6250000144179364 0.8802943716825012 1.0000 | ||
| O O57 1.0 0.6626976641708747 0.023337107958403967 0.10941783033312667 1.0000 | ||
| O O58 1.0 0.6626976636807096 0.023337107104217956 0.6094178289576151 1.0000 | ||
| O O59 1.0 0.6626976642847474 0.523337107146531 0.10941782897206793 1.0000 | ||
| O O60 1.0 0.6626976641142405 0.5233371070560795 0.6094178278436091 1.0000 | ||
| O O61 1.0 0.1626976151379381 0.22666293700599294 0.1405822015522529 1.0000 | ||
| O O62 1.0 0.16269761334972063 0.22666293652711858 0.6405822008328582 1.0000 | ||
| O O63 1.0 0.16269761521483414 0.7266629360465852 0.14058220078213549 1.0000 | ||
| O O64 1.0 0.16269761428162313 0.7266629374685002 0.640582203553545 1.0000 |
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