# Fileset [phonopy_mlp_eval_fc2_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/8b65698c-ba2e-4057-84a1-e1bcdc25c2d9/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [First-principles lattice thermal conductivity calculation for Sr(NO3)2 / Pa-3 (205) / materials id 4157](https://mdr.nims.go.jp/datasets/4fd00f49-54b1-4761-8873-dd25c3933d8c) ## Fulltext phonopy: version: "2.44.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Pa-3" number: 205 Hall_symbol: "-P 2ac 2ab 3"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 1.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: O # 32 coordinates: [ 0.473312501210168, 0.230897142873557, 0.779127504321922 ] mass: 15.999400 reduced_to: 32 - symbol: Sr # 33 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 34 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 34 - symbol: Sr # 35 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 35 - symbol: Sr # 36 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 36nac: born_effective_charge: - # 1 (N) - [ 1.896606212222223, -0.751063200000000, -0.964370650000000 ] - [ -0.964370650000000, 1.896606212222223, -0.751063200000000 ] - [ -0.751063200000000, -0.964370650000000, 1.896606212222223 ] - # 2 (N) - [ 1.896606212222223, 0.751063200000000, -0.964370650000000 ] - [ 0.964370650000000, 1.896606212222223, 0.751063200000000 ] - [ -0.751063200000000, 0.964370650000000, 1.896606212222223 ] - # 3 (N) - [ 1.896606212222223, 0.751063200000000, 0.964370650000000 ] - [ 0.964370650000000, 1.896606212222223, -0.751063200000000 ] - [ 0.751063200000000, -0.964370650000000, 1.896606212222223 ] - # 4 (N) - [ 1.896606212222223, -0.751063200000000, 0.964370650000000 ] - [ -0.964370650000000, 1.896606212222223, 0.751063200000000 ] - [ 0.751063200000000, 0.964370650000000, 1.896606212222223 ] - # 5 (N) - [ 1.896606212222223, -0.751063200000000, -0.964370650000000 ] - [ -0.964370650000000, 1.896606212222223, -0.751063200000000 ] - [ -0.751063200000000, -0.964370650000000, 1.896606212222223 ] - # 6 (N) - [ 1.896606212222223, -0.751063200000000, 0.964370650000000 ] - [ -0.964370650000000, 1.896606212222223, 0.751063200000000 ] - [ 0.751063200000000, 0.964370650000000, 1.896606212222223 ] - # 7 (N) - [ 1.896606212222223, 0.751063200000000, 0.964370650000000 ] - [ 0.964370650000000, 1.896606212222223, -0.751063200000000 ] - [ 0.751063200000000, -0.964370650000000, 1.896606212222223 ] - # 8 (N) - [ 1.896606212222223, 0.751063200000000, -0.964370650000000 ] - [ 0.964370650000000, 1.896606212222223, 0.751063200000000 ] - [ -0.751063200000000, 0.964370650000000, 1.896606212222223 ] - # 9 (O) - [ -0.957798847777778, 0.051288350000000, -0.637283600000000 ] - [ 0.122809610000000, -0.877094817777778, -0.385884130000000 ] - [ -0.519794320000000, -0.464844010000000, -1.319067797777778 ] - # 10 (O) - [ -0.877094817777778, -0.385884130000000, -0.122809610000000 ] - [ -0.464844010000000, -1.319067797777778, 0.519794320000000 ] - [ -0.051288350000000, 0.637283600000000, -0.957798847777778 ] - # 11 (O) - [ -0.957798847777778, -0.051288350000000, -0.637283600000000 ] - [ -0.122809610000000, -0.877094817777778, 0.385884130000000 ] - [ -0.519794320000000, 0.464844010000000, -1.319067797777778 ] - # 12 (O) - [ -0.957798847777778, -0.051288350000000, 0.637283600000000 ] - [ -0.122809610000000, -0.877094817777778, -0.385884130000000 ] - [ 0.519794320000000, -0.464844010000000, -1.319067797777778 ] - # 13 (O) - [ -0.957798847777778, 0.051288350000000, 0.637283600000000 ] - [ 0.122809610000000, -0.877094817777778, 0.385884130000000 ] - [ 0.519794320000000, 0.464844010000000, -1.319067797777778 ] - # 14 (O) - [ -1.319067797777778, 0.519794320000000, 0.464844010000000 ] - [ 0.637283600000000, -0.957798847777778, 0.051288350000000 ] - [ 0.385884130000000, 0.122809610000000, -0.877094817777778 ] - # 15 (O) - [ -0.877094817777778, 0.385884130000000, 0.122809610000000 ] - [ 0.464844010000000, -1.319067797777778, 0.519794320000000 ] - [ 0.051288350000000, 0.637283600000000, -0.957798847777778 ] - # 16 (O) - [ -0.877094817777778, 0.385884130000000, -0.122809610000000 ] - [ 0.464844010000000, -1.319067797777778, -0.519794320000000 ] - [ -0.051288350000000, -0.637283600000000, -0.957798847777778 ] - # 17 (O) - [ -1.319067797777778, -0.519794320000000, -0.464844010000000 ] - [ -0.637283600000000, -0.957798847777778, 0.051288350000000 ] - [ -0.385884130000000, 0.122809610000000, -0.877094817777778 ] - # 18 (O) - [ -0.877094817777778, -0.385884130000000, 0.122809610000000 ] - [ -0.464844010000000, -1.319067797777778, -0.519794320000000 ] - [ 0.051288350000000, -0.637283600000000, -0.957798847777778 ] - # 19 (O) - [ -1.319067797777778, 0.519794320000000, -0.464844010000000 ] - [ 0.637283600000000, -0.957798847777778, -0.051288350000000 ] - [ -0.385884130000000, -0.122809610000000, -0.877094817777778 ] - # 20 (O) - [ -1.319067797777778, -0.519794320000000, 0.464844010000000 ] - [ -0.637283600000000, -0.957798847777778, -0.051288350000000 ] - [ 0.385884130000000, -0.122809610000000, -0.877094817777778 ] - # 21 (O) - [ -0.877094817777778, -0.385884130000000, -0.122809610000000 ] - [ -0.464844010000000, -1.319067797777778, 0.519794320000000 ] - [ -0.051288350000000, 0.637283600000000, -0.957798847777778 ] - # 22 (O) - [ -0.957798847777778, -0.051288350000000, -0.637283600000000 ] - [ -0.122809610000000, -0.877094817777778, 0.385884130000000 ] - [ -0.519794320000000, 0.464844010000000, -1.319067797777778 ] - # 23 (O) - [ -0.957798847777778, -0.051288350000000, 0.637283600000000 ] - [ -0.122809610000000, -0.877094817777778, -0.385884130000000 ] - [ 0.519794320000000, -0.464844010000000, -1.319067797777778 ] - # 24 (O) - [ -0.957798847777778, 0.051288350000000, -0.637283600000000 ] - [ 0.122809610000000, -0.877094817777778, -0.385884130000000 ] - [ -0.519794320000000, -0.464844010000000, -1.319067797777778 ] - # 25 (O) - [ -0.957798847777778, 0.051288350000000, 0.637283600000000 ] - [ 0.122809610000000, -0.877094817777778, 0.385884130000000 ] - [ 0.519794320000000, 0.464844010000000, -1.319067797777778 ] - # 26 (O) - [ -1.319067797777778, 0.519794320000000, 0.464844010000000 ] - [ 0.637283600000000, -0.957798847777778, 0.051288350000000 ] - [ 0.385884130000000, 0.122809610000000, -0.877094817777778 ] - # 27 (O) - [ -0.877094817777778, 0.385884130000000, 0.122809610000000 ] - [ 0.464844010000000, -1.319067797777778, 0.519794320000000 ] - [ 0.051288350000000, 0.637283600000000, -0.957798847777778 ] - # 28 (O) - [ -0.877094817777778, 0.385884130000000, -0.122809610000000 ] - [ 0.464844010000000, -1.319067797777778, -0.519794320000000 ] - [ -0.051288350000000, -0.637283600000000, -0.957798847777778 ] - # 29 (O) - [ -1.319067797777778, -0.519794320000000, -0.464844010000000 ] - [ -0.637283600000000, -0.957798847777778, 0.051288350000000 ] - [ -0.385884130000000, 0.122809610000000, -0.877094817777778 ] - # 30 (O) - [ -0.877094817777778, -0.385884130000000, 0.122809610000000 ] - [ -0.464844010000000, -1.319067797777778, -0.519794320000000 ] - [ 0.051288350000000, -0.637283600000000, -0.957798847777778 ] - # 31 (O) - [ -1.319067797777778, 0.519794320000000, -0.464844010000000 ] - [ 0.637283600000000, -0.957798847777778, -0.051288350000000 ] - [ -0.385884130000000, -0.122809610000000, -0.877094817777778 ] - # 32 (O) - [ -1.319067797777778, -0.519794320000000, 0.464844010000000 ] - [ -0.637283600000000, -0.957798847777778, -0.051288350000000 ] - [ 0.385884130000000, -0.122809610000000, -0.877094817777778 ] - # 33 (Sr) - [ 2.514710502222222, 0.277067600000000, -0.141376790000000 ] - [ 0.141376790000000, 2.514710502222222, 0.277067600000000 ] - [ -0.277067600000000, 0.141376790000000, 2.514710502222222 ] - # 34 (Sr) - [ 2.514710502222222, 0.277067600000000, 0.141376790000000 ] - [ 0.141376790000000, 2.514710502222222, -0.277067600000000 ] - [ 0.277067600000000, -0.141376790000000, 2.514710502222222 ] - # 35 (Sr) - [ 2.514710502222222, -0.277067600000000, 0.141376790000000 ] - [ -0.141376790000000, 2.514710502222222, 0.277067600000000 ] - [ 0.277067600000000, 0.141376790000000, 2.514710502222222 ] - # 36 (Sr) - [ 2.514710502222222, -0.277067600000000, -0.141376790000000 ] - [ -0.141376790000000, 2.514710502222222, -0.277067600000000 ] - [ -0.277067600000000, -0.141376790000000, 2.514710502222222 ] dielectric_constant: - [ 2.628961980000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.628961980000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.628961980000000 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ -0.0096579592274627, 0.0005349706426736, -0.0025372485042159 ] - [ 0.0067129961029418, 0.0073596390175378, 0.0008782920091993 ] - [ 0.0005784686384747, -0.0084717287371936, -0.0052815893666309 ] - [ -0.0068688131947027, 0.0044512037962553, -0.0057451013968842 ] - [ -0.0041038068235888, 0.0090762986748270, -0.0008829337007947 ] - [ -0.0059151543057806, 0.0068319480144301, 0.0042819897088772 ] - [ -0.0051809421008476, -0.0083353452620805, 0.0019182956783502 ] - [ -0.0052592875077773, -0.0068887601703053, 0.0049884745390302 ] - [ 0.0051329815917792, 0.0085571391801134, 0.0006541169854272 ] - [ 0.0076383981531685, 0.0064297320230272, 0.0005598390534162 ] - [ -0.0087843535792148, -0.0035826733248115, 0.0031622118909111 ] - [ 0.0028559602651749, -0.0014994135751383, 0.0094654767388882 ] - [ -0.0048871814006421, -0.0067031010768444, -0.0055842541051447 ] - [ 0.0049345813156942, -0.0086976940042125, -0.0000051232692415 ] - [ -0.0053080713459475, 0.0084484683152502, 0.0006691499925606 ] - [ -0.0028626399749161, 0.0090618580899503, 0.0031125584864570 ] - [ -0.0063310656338965, -0.0004959986934909, -0.0077247390399515 ] - [ 0.0030939611684999, 0.0013349024339547, -0.0094151707249331 ] - [ 0.0032805012007475, -0.0054457783154653, -0.0077189254699539 ] - [ -0.0044688039906192, 0.0086490651649783, 0.0022854895898656 ] - [ 0.0008309855330457, 0.0096729290623094, -0.0023966448212865 ] - [ 0.0005373947836745, -0.0002185941394746, -0.0099831569880808 ] - [ 0.0067013345298370, 0.0071426359229755, 0.0020186301273471 ] - [ 0.0028513027802433, -0.0092052636817974, 0.0026708038123304 ] - [ 0.0025560534972561, -0.0030407081491462, 0.0091771828177759 ] - [ 0.0042647851885199, -0.0072730553083605, -0.0053771994362596 ] - [ -0.0060020651647506, -0.0072723685132802, -0.0033298453365191 ] - [ 0.0057422391093204, 0.0053618238082467, 0.0061868841479948 ] - [ -0.0010092673311655, -0.0074348552990041, -0.0066109232439284 ] - [ 0.0091892558222940, 0.0024175859745019, 0.0031165454414028 ] - [ 0.0073603412764835, -0.0039061453558173, -0.0055287796802658 ] - [ -0.0050116495294512, 0.0067812410236914, 0.0053756989473515 ] - [ -0.0075928738287051, 0.0025966634672239, 0.0059670433096593 ] - [ 0.0022118629378069, -0.0073752693117023, -0.0063806790331608 ] - [ 0.0095904057487963, -0.0012269244327954, -0.0025531889882389 ] - [ 0.0044901700944007, -0.0018420372369983, 0.0087432986533037 ] - # 2 - [ 0.0069648774641591, 0.0023509260284266, -0.0067796481264233 ] - [ 0.0005428073494843, -0.0000266278609543, 0.0099852216369176 ] - [ 0.0088729277528778, 0.0010953224417530, 0.0044801140432810 ] - [ -0.0049037028984304, 0.0041840611616809, 0.0076450853546078 ] - [ 0.0088224590363095, -0.0047050143673460, -0.0001644881628209 ] - [ 0.0087656120582645, -0.0047240191761903, -0.0009206997702798 ] - [ -0.0011333919140463, 0.0057354493040812, -0.0081129553215514 ] - [ -0.0006558588175006, 0.0069326572997770, 0.0071769152130533 ] - [ 0.0025653528934835, 0.0094926558418464, -0.0018189144015472 ] - [ 0.0087000287271345, -0.0028301711443194, -0.0040372802034161 ] - [ -0.0046269757976711, 0.0000308245603395, 0.0088651082798940 ] - [ -0.0061655035345320, 0.0067384958762725, 0.0040717612271758 ] - [ -0.0095780950828832, -0.0016960023837541, -0.0023202737979707 ] - [ -0.0017318705205982, 0.0055310189765005, -0.0081491382109690 ] - [ -0.0027071439623934, 0.0062021765174705, 0.0073623622576599 ] - [ 0.0044616038426373, -0.0028649098256576, 0.0084785837757384 ] - [ 0.0008091336198592, 0.0008913785107986, -0.0099272728951964 ] - [ 0.0069641281449983, 0.0029900757737984, -0.0065238306267857 ] - [ 0.0043705597042015, -0.0049780671547324, 0.0074911317753050 ] - [ -0.0089330945063397, -0.0035378583060635, 0.0027718912581521 ] - [ -0.0061423415186463, 0.0078479743301885, -0.0008251906331372 ] - [ 0.0046207512599343, 0.0011604146188067, 0.0087921610373261 ] - [ -0.0088448856302371, -0.0018891770333243, 0.0042660295738291 ] - [ 0.0013553995777310, 0.0065567561517182, 0.0074277749529447 ] - [ -0.0079893988986308, -0.0014983664255396, 0.0058244659234451 ] - [ 0.0033101301631341, -0.0094129552487925, 0.0006628059952495 ] - [ -0.0029375098709819, 0.0075158480372019, -0.0059061886220788 ] - [ -0.0024131077953109, -0.0095767294837062, 0.0015694467700822 ] - [ -0.0053945045967695, -0.0013541240421904, -0.0083105756860638 ] - [ -0.0072754992609260, 0.0020093487801658, -0.0065596972478852 ] - [ 0.0038388148623400, -0.0032156804731657, -0.0086558014965212 ] - [ -0.0072720409101301, 0.0049744209306939, -0.0047299637848158 ] - [ -0.0013379981425610, -0.0022964265096787, 0.0096403416047435 ] - [ 0.0098653845083273, -0.0015694034904417, -0.0004595227818570 ] - [ -0.0085044145475638, -0.0048883864187994, -0.0019438650734256 ] - [ 0.0007078581456648, -0.0047307334008332, -0.0087817480227946 ] - # 3 - [ 0.0071536691581568, -0.0005310620797195, 0.0069672800032093 ] - [ 0.0074209046810994, -0.0067028653579315, -0.0000420678913082 ] - [ -0.0057668993078598, -0.0061211276801106, -0.0054106070174048 ] - [ -0.0028961965328492, -0.0079199513729851, 0.0053746084408693 ] - [ 0.0051026489109391, -0.0085665009691438, 0.0007602862864413 ] - [ -0.0083831091455401, -0.0054480560463600, -0.0002053445146124 ] - [ 0.0046119238311659, -0.0072452785200193, -0.0051221184819244 ] - [ 0.0035800251996823, -0.0064315611434237, -0.0067689320300947 ] - [ 0.0078641260227170, 0.0061751541261035, 0.0001516358060998 ] - [ 0.0099188479822222, 0.0004608820993080, 0.0011849229494380 ] - [ -0.0024329785219994, 0.0030228712685305, 0.0092164453454346 ] - [ 0.0020740583024402, -0.0094851066396199, 0.0023939578511572 ] - [ 0.0059310809335184, -0.0006316628303815, -0.0080264114664506 ] - [ 0.0098234686588766, -0.0008243698401729, 0.0016792491996971 ] - [ 0.0046897369095513, 0.0088141587667349, -0.0005630035115186 ] - [ -0.0081692327479381, -0.0042853554630139, 0.0038599695420602 ] - [ -0.0012531023775796, -0.0079523850292059, 0.0059320575501731 ] - [ -0.0078258289271411, 0.0036979503274465, -0.0050081498558709 ] - [ -0.0055979189594697, -0.0075465161774695, -0.0034224840257336 ] - [ -0.0080799004845859, 0.0057454175355804, -0.0013059040933520 ] - [ 0.0091280525182630, -0.0023806719901605, -0.0033182914427605 ] - [ -0.0099986160989473, -0.0000616965857619, -0.0001544980167392 ] - [ -0.0002882403613544, -0.0077229389472886, -0.0063461115267964 ] - [ -0.0016194397791827, 0.0036667328532878, -0.0091614674034360 ] - [ -0.0054073463106081, -0.0016078082861652, -0.0082568491806555 ] - [ 0.0003888635095357, 0.0001202223307914, -0.0099917131545161 ] - [ 0.0067648853145650, 0.0029335155489581, -0.0067550583420725 ] - [ -0.0038591556282831, 0.0088638207826954, 0.0025572639615314 ] - [ 0.0093141048682584, -0.0008400965269302, 0.0035414246185010 ] - [ -0.0075522436561181, 0.0040489380244143, -0.0051545821007213 ] - [ 0.0056392034221245, 0.0049001419010247, -0.0066474050661684 ] - [ -0.0041831928340528, -0.0024965487732536, 0.0087331633407314 ] - [ 0.0010024884295237, -0.0028333878690815, -0.0095376585246072 ] - [ 0.0036143156643744, 0.0091293004965787, 0.0018954141292671 ] - [ 0.0058293053646423, 0.0046596095225671, -0.0066563682337258 ] - [ 0.0089124939396840, -0.0027314062896132, -0.0036203413452544 ] - # 4 - [ 0.0088384586353610, -0.0046574667188840, -0.0004354913472169 ] - [ 0.0051619291061268, 0.0071866536907350, -0.0046590231414713 ] - [ 0.0075526178934684, -0.0048500311370265, 0.0044085327406218 ] - [ 0.0010899991572905, -0.0096769080699189, 0.0022736209102321 ] - [ -0.0007781569143792, 0.0030723300974276, 0.0094844746606781 ] - [ -0.0019771173228008, -0.0021685743907944, -0.0095597223915484 ] - [ -0.0017158803819492, 0.0032289321349693, -0.0093075105040287 ] - [ -0.0019880185684436, 0.0097987175550624, -0.0001814289051823 ] - [ 0.0004365679325617, 0.0099486745841321, -0.0009128430638961 ] - [ -0.0064651709631288, -0.0074182957195081, -0.0017805766019590 ] - [ 0.0057145400379976, 0.0081763406045182, 0.0007010609624205 ] - [ 0.0060589485548798, -0.0055732078526906, -0.0056770147648239 ] - [ -0.0041817829034368, -0.0067817710154912, -0.0060432006124211 ] - [ -0.0046448505048104, -0.0086395199020995, 0.0019452659584721 ] - [ -0.0019134781932128, -0.0068152736629602, 0.0070633310911396 ] - [ 0.0082933679108920, 0.0019307093618448, -0.0052433205180183 ] - [ 0.0012984971679678, 0.0060671057490571, -0.0078424570725340 ] - [ 0.0061808946272748, 0.0003130733827527, 0.0078548409699712 ] - [ -0.0052052079615327, -0.0022795284209562, -0.0082285819103446 ] - [ -0.0093535042238629, -0.0018997641054658, 0.0029837652517853 ] - [ -0.0010765362974047, -0.0030330672052644, -0.0094679233693942 ] - [ 0.0078239698125659, 0.0062272204660432, 0.0000849802291688 ] - [ 0.0024875689516037, -0.0096856234811705, 0.0000264289995271 ] - [ 0.0087183996107768, -0.0006648520065966, 0.0048525745781112 ] - [ 0.0085106374545027, -0.0050521587865478, 0.0014299446540074 ] - [ 0.0044466343791779, 0.0060601523835191, -0.0065956042775807 ] - [ -0.0098289530036922, -0.0003827797891820, -0.0018014334526160 ] - [ -0.0021227022702722, 0.0073026995708095, 0.0064934362282447 ] - [ 0.0001257690888929, -0.0098268559604419, 0.0018485356553247 ] - [ 0.0070195798014020, -0.0060793389534764, -0.0037104093171095 ] - [ -0.0082852869380528, 0.0042822783274465, -0.0036077850102817 ] - [ -0.0004635697152713, 0.0080854857994486, -0.0058660056687663 ] - [ 0.0029329544792061, -0.0073722043569947, 0.0060867381200125 ] - [ -0.0010600433120489, -0.0027983643376420, 0.0095417747411262 ] - [ 0.0052739259870037, 0.0004633569420826, -0.0084835726570727 ] - [ 0.0016120126782077, -0.0083941236040700, -0.0051903857318019 ] - # 5 - [ -0.0078496394424393, 0.0042185107557423, -0.0045373260437606 ] - [ -0.0056945499004326, -0.0017616203741180, 0.0080292462341726 ] - [ 0.0035362123397643, -0.0085983752203438, -0.0036828176520535 ] - [ -0.0031544208982831, -0.0079524821900254, 0.0051776110141458 ] - [ -0.0090084309920266, 0.0006451488687511, -0.0042932451594386 ] - [ -0.0069490911492331, -0.0068781904436564, 0.0020977674848379 ] - [ 0.0080336964395979, -0.0049364450562282, 0.0033303500901906 ] - [ 0.0044755817285224, 0.0007687499659441, -0.0089094439602692 ] - [ -0.0003837049836263, -0.0041986286758786, -0.0090677608993417 ] - [ -0.0084812297850103, 0.0003139489192955, -0.0052886839014945 ] - 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