Path |
Digest |
Size |
pyxtal/XRD.py |
sha256=o7x5C9s8e3rCggqGJWdtSJJWJXL5WXN6e4k72DugQRc
|
31243 |
pyxtal/__init__.py |
sha256=Jf6Dtrqf-ST5zYW1qXd3bVewwFpeuHQ-XjziX5avyDc
|
126538 |
pyxtal/block_crystal.py |
sha256=Ag_5-7n31_D1MKNHQwaScXKJFbqZZMP_7vrLf-lXn9s
|
5985 |
pyxtal/constants.py |
sha256=ijcz177dUjfVgXwjtKOg6vv2cpymLXBqnJAEVAtL2QY
|
2311 |
pyxtal/crystal.py |
sha256=P3aMkn9H9WQp5Td0lK-Rq3vZmkL6wY3mh7ZscC7vaqo
|
15342 |
pyxtal/db.py |
sha256=GHwMTFUdkjlg3jKmOlbBt22nMwFwq7fUXhJDnwc3fXg
|
24634 |
pyxtal/descriptor.py |
sha256=2o34WazsLvhVh7cPCoFUXqOL571K1wEIIS46V032L0k
|
18755 |
pyxtal/elasticity.py |
sha256=d3rV9FQ2zIMMXZRhg6Dj1AwgLnZ5CNpHxDcwOGgi40Y
|
42644 |
pyxtal/io.py |
sha256=Dw_qr7m-2tJBTBr4GVLtIvMMSQQ2-X01lRlPEoNaWxI
|
23018 |
pyxtal/lattice.py |
sha256=37wn-fxgifS0cUtc0-8kqidbeAHI_GNuuewUTZSmGXI
|
71828 |
pyxtal/molecular_crystal.py |
sha256=Uf1LhyWaDVsut2LJ_0tGjedczu1m1WW549g4D-ocOFo
|
18102 |
pyxtal/molecule.py |
sha256=fRq9esgu332_fLajjJTtORuHIISqOVsnT1zzA0JLv-U
|
66288 |
pyxtal/msg.py |
sha256=yvU3JXnci2eoJncsA4ia_ppqhRJYdwjaW2nmdy0neVU
|
2758 |
pyxtal/operations.py |
sha256=IcK3Df9D6rIpUEZ251yueoCP5zN5dhU7t_huYep0uSc
|
36170 |
pyxtal/plane.py |
sha256=WZO-qsyPE8GXKSX-DMgmwS4pvycGuLAP1VwBBp3udJ0
|
9529 |
pyxtal/representation.py |
sha256=KQlovkLQq8gFZrjTVowxT7cxBErK-m6-BdXsr1Ii4yw
|
18145 |
pyxtal/supergroup.py |
sha256=LNJ64sDmAJrgtnBitFZLu11wwUv8KMKClHZGv0IZBr8
|
46115 |
pyxtal/symmetry.py |
sha256=xebt73isGP4cfGnuhxqknsUZGx0w2NoCOS17ivYh5Xw
|
144617 |
pyxtal/test_all.py |
sha256=0_V6na8M4sfnaw-31Z-x2Q9a4kjCyuDtKL9wRNpgbeg
|
48128 |
pyxtal/tolerance.py |
sha256=4-6FLZk2wEVWS1hDzXGgiIBr_RH0lKciUrMApIt5qUc
|
11061 |
pyxtal/util.py |
sha256=LdvVrWCKYVqWAdGylrwB_BDjy7pK0Kh0jVTXH_qsfR4
|
20293 |
pyxtal/version.py |
sha256=I3h5MyD10PkOUQEBnR6L9ja7s4WeTEg8rRjRKTCWYWQ
|
22 |
pyxtal/viz.py |
sha256=XKk17mnb1htLkjjLZyG_4mYi0BrtDOss8pcvo1LtwxI
|
13329 |
pyxtal/wyckoff_site.py |
sha256=cL2cwfe8RHk-8cYA-flsNikD5YlHICp9RBY9XqiA-i4
|
45527 |
pyxtal/wyckoff_split.py |
sha256=J5TA5c5fqdlZyt63hqznhf0aajTPIASPo4Mbvz8R44c
|
21753 |
pyxtal/database/HM_Full.csv |
sha256=awV-hrQUNN77A8qBZJv8KBF1aYqYVhDiCW-KJ_Q3g8Y
|
22281 |
pyxtal/database/__init__.py |
sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU
|
0 |
pyxtal/database/atomic_scattering_params.json |
sha256=TrNIpZtn-NKE4K2jNjus9CHeMpai4EJRhyunE_gRQA8
|
6824 |
pyxtal/database/bonds.json |
sha256=TWnx1icqr74bitQNJDmqhFT1lDbsSEz0cmFn88mbLKk
|
2120 |
pyxtal/database/bug.json |
sha256=qeq2dtuSr5s6l_KgH4Q5TOnNazG7DJZVZP3YsrwVqRM
|
2950 |
pyxtal/database/clusters.json |
sha256=mZeHzDuRfWeOrTRNyAwpdFw5MNLBR5ZylT3J0j_CrVU
|
1103778 |
pyxtal/database/collection.py |
sha256=x4twMoaeNw_ddbNqepU6I3hKO-cPqkPyg687MDtg1rI
|
2617 |
pyxtal/database/element.py |
sha256=bYX2E4IkCUeg5x5ndMPDEMyjbeL04bT5T5QaoHsgHNQ
|
19164 |
pyxtal/database/k_subgroup.json |
sha256=Nmvn8-JGwP_7UgD3YoNMzX2YT_MTy1MbE5b-uoz6exo
|
9679835 |
pyxtal/database/layer.csv |
sha256=ka0HVaUbDFPr_7cIOg5rbSbjXpZL-1vTTQpDjua39bs
|
20717 |
pyxtal/database/layer_generators.csv |
sha256=rSdlwFLAFATGbVFgecmLbXG_Wj20V1dBOmsKfAzeHYE
|
25842 |
pyxtal/database/layer_symmetry.csv |
sha256=yRKpx1qn6Js_0Oso1LjsrExqga9Hs9dUCbNMxjCVEIA
|
58872 |
pyxtal/database/mech.db |
sha256=hd676RgIT8ynStOLCSGok8qlSJljEeU4R9FMLhpBjco
|
294912 |
pyxtal/database/molecules.json |
sha256=ABvfouN4g9Xfy6YJSdB3Wj0IVks_rMU8Vd-Oo7_9Uqk
|
90734 |
pyxtal/database/point.csv |
sha256=QO7eBcLRxnPZa31hsYCzWS3doHponnLnHYXFZ6l4rCQ
|
130892 |
pyxtal/database/point_generators.csv |
sha256=Jo8V7LcMdIHkjWyfpWlm7P8_LX8td29teuK8TNpJybE
|
146327 |
pyxtal/database/point_symmetry.csv |
sha256=bh3tHbzJiwwSSA6wa5O08O7rb1cSeyUNlSvG0pFX0b8
|
301944 |
pyxtal/database/rod.csv |
sha256=UK3ENphAdibtgGKO4JXr4M7ialbS7z1kEoijX6u1eU8
|
18501 |
pyxtal/database/rod_generators.csv |
sha256=9EcifAH7BwmdwwA2-jTeabngciqMADeITxvU5sbf6Wk
|
21935 |
pyxtal/database/rod_symmetry.csv |
sha256=Cxt-WggSnWKpYMMOvs8CfOjllUvQ7UyEB8q29HyO7uw
|
44320 |
pyxtal/database/symbols.json |
sha256=tlVhvmkldWaY0uH59l9It3CRWOWBNSUgDNpoOxXHh1U
|
5478 |
pyxtal/database/t_subgroup.json |
sha256=YwCcnmrcG0UPiqjiTWS6YtYa77tnk6ueZaLTQqDIPRU
|
1245398 |
pyxtal/database/wyckoff_generators.csv |
sha256=bWVBd0vAHW2zbx7Gt7ACBTiYB7KSBPYyiugLptLXGzY
|
259897 |
pyxtal/database/wyckoff_list.csv |
sha256=ylZgIlK3iWEhJTyRBznvL8zwupR_KUA1j-uUHzDF4T0
|
251719 |
pyxtal/database/wyckoff_sets.json |
sha256=7IjkmI6lUwwlH8REobnJwUIw68iehC1R9HEnp1pEwUY
|
117892 |
pyxtal/database/wyckoff_symmetry.csv |
sha256=MGVDOwmxFJQz31xWEuVPqQED2mQIKUGg7Ww37tO98Ug
|
627207 |
pyxtal/database/cifs/0-G62.cif |
sha256=-rszb-Yci2sEqB473ne28SAdxu9c6-W0KV8UBPhz8xU
|
2051 |
pyxtal/database/cifs/1-G59.cif |
sha256=E0lrRQZolkkjXvvddt1Gfjgp8MSA1AkCOEyJeteDG_k
|
1921 |
pyxtal/database/cifs/191.vasp |
sha256=cFKl58r-SylrrC-nuSirxFSrb3Nx9UjCiG4DJhSOw2U
|
367 |
pyxtal/database/cifs/2-G71.cif |
sha256=M2YWSE2qR1i-8-RtU7QGfCw7084vLx7Qb7LgdD1SE5A
|
2043 |
pyxtal/database/cifs/3-G139.cif |
sha256=EbnI7m3pmrsoNnLNyWuBPZCdm-EcWq4hafGCKyLgr8Y
|
2373 |
pyxtal/database/cifs/4-G225.cif |
sha256=1CMwWhNh7hKcKro5-OpW6MU1Eh1XZ14fcRw_mdQB_gQ
|
5688 |
pyxtal/database/cifs/ACBNZA01.cif |
sha256=7s4nESNMz1tgcE4Snyi6XlA0DMfPkRRz5tPBusywvto
|
2940 |
pyxtal/database/cifs/AXOSOW01.cif |
sha256=8utkwxKTrgFz7DQH9KEDG11UatofoIwOJckudk1KPcU
|
9863 |
pyxtal/database/cifs/Al2SiO5_mp-4753_symmetrized.cif |
sha256=JwXaWlScq0GoX6P-XoDAXUXAIv_WdUr6qgE0hctSIig
|
1184 |
pyxtal/database/cifs/BTO-Amm2.cif |
sha256=MzyPXJ8p3brn-6KLpj8ZaWYkpRFJgBrM9wPx0brmuNM
|
1009 |
pyxtal/database/cifs/BTO.cif |
sha256=0O3LeqlT0QKnXer93ZhAPU_t7INxZ_2ZWpXLXhlGwnQ
|
1323 |
pyxtal/database/cifs/FAU.cif |
sha256=d__kEN-4zEIcRm2b8SSduZdchSLKMjuRG_pntcRwIa0
|
4636 |
pyxtal/database/cifs/Fd3.cif |
sha256=Ne95yGV18yXHdheEgd6x2K3Yt_CG03EUrySIqVKwDNs
|
3542 |
pyxtal/database/cifs/Fd3.vasp |
sha256=ZAiv7wVht0Yi1Bt5sa1dZEZF1we3kIOadqSi3cxvZ2M
|
6258 |
pyxtal/database/cifs/Fd3m.cif |
sha256=5IrkIVrGX9kMQHWhETv_PsVq7sxSTTYJ2RdMaIAv65I
|
4992 |
pyxtal/database/cifs/GUMMUW.cif |
sha256=5RGOOCrHPr1SBX2ccrKT10-5cTLZqkCX4m6u49wKu0s
|
9559 |
pyxtal/database/cifs/GeF2.cif |
sha256=NDoZ3BdZmPJxxFXy3f9wtuevI42vP6DqbK6L9jMap6E
|
885 |
pyxtal/database/cifs/HAHCOI.cif |
sha256=VMBaLOJCY1s41zAuQMNRIyEy4JXgWgif2L_4cZbSprs
|
2946 |
pyxtal/database/cifs/I41amd.vasp |
sha256=09nOhgDdkYNQkGvImtIG-50ErKbf0-iyu48xLLft6Vc
|
221 |
pyxtal/database/cifs/I4_132.cif |
sha256=Rr3ZqVvPiY8GHjQ-0Yu3-k3w4bMk6RDgWC-wNHAZ2so
|
1836 |
pyxtal/database/cifs/JAPWIH.cif |
sha256=sw1UhcBXWHTOmzAUJOyGiFqEmnpUP10ZYK3RZT_gQmM
|
10505 |
pyxtal/database/cifs/LAGNAL.cif |
sha256=OgGsqesLndrPdQECX-4oFoj9SGim2XeIRh8I6LdgE1o
|
441469 |
pyxtal/database/cifs/LUFHAW.cif |
sha256=6KMC3sPu8IElJvNl4fxDDxyuyHHe9AefixrccwRe7Xs
|
7132 |
pyxtal/database/cifs/LiCs.cif |
sha256=egzdCHW43rNzsspZthEEVNO7aShDrC-Ul7Y5wGOPAKQ
|
2001 |
pyxtal/database/cifs/MERQIM.cif |
sha256=-FfVaYMOZTeCmJPMwVdstB-zuBytbFlcy3k6zf1oCo8
|
12413 |
pyxtal/database/cifs/MPWO.cif |
sha256=Vs1foZ5O2kBRqCJYJQndFzPHlLPgC_dweCMpjaQqOsI
|
1238 |
pyxtal/database/cifs/NaCl.cif |
sha256=ZLr1VY0oe6HvvSuAlHV068McMb5EdLsmCuKkUQ5pcyM
|
4577 |
pyxtal/database/cifs/NaSb3F10.cif |
sha256=zZnvg3XA-t6qraaP3WnBQyMDKXjvUEGRU_1M3y8s20g
|
1416 |
pyxtal/database/cifs/NbO2.cif |
sha256=bsvwgOvIXw7gHi7rFvkrvUVWNniXbhxBS6eC7Eg_J68
|
1180 |
pyxtal/database/cifs/NiS-Cm.cif |
sha256=OCM1nFVaW1mrLtfhcMdlZnzKAHtqYfVWb5oqnuJvvw0
|
1696 |
pyxtal/database/cifs/P3_112.cif |
sha256=wDCe-3tTw07y_39z7uleij5bFUYr-IK6aj5TX8NWYBQ
|
1134 |
pyxtal/database/cifs/P4_332.cif |
sha256=k64k0vrCPm1JjL_bOeNB5T76s69fh7N3HqHVpt9vDyI
|
1498 |
pyxtal/database/cifs/P4nmm.vasp |
sha256=VuAfr2yEMoNnFBtxwPOClpfNAy88ikhvRkVzGmAWF7o
|
226 |
pyxtal/database/cifs/P6_422.cif |
sha256=cnrh5AGJ0efMgbWH-X4ewL5FKRccF_A33gfbwXdxFv8
|
1205 |
pyxtal/database/cifs/PAHYON01.cif |
sha256=zZb_1HU6qbhuPwbM9Ik9Ks7x7Nq5u4jgBfqvKk4mu04
|
6482 |
pyxtal/database/cifs/PPO.cif |
sha256=tBUg9sKpl7WOKD1xxN0RVvJeY6Biz2_OyagP0Klf1VQ
|
1184 |
pyxtal/database/cifs/PVO.cif |
sha256=33hRrHvzadsQiWCxc-GEajz1k7XIq80OfMdRH1IWSXk
|
1086 |
pyxtal/database/cifs/Pm3.cif |
sha256=06uCdeKwxiSphTe6xyMVyBtlsqbQf-JZvhEmlmVo4rc
|
1222 |
pyxtal/database/cifs/Pmmn.vasp |
sha256=dMWhYvmgzzu9Hd5FsOygqDV9Fzl_PKYdkF9qzyEzB-Y
|
230 |
pyxtal/database/cifs/Pn3.vasp |
sha256=TQMOHNnucPXTiGkzbx0RR1SJzVUcWUWGg2JE_NWiR0w
|
286 |
pyxtal/database/cifs/Pn3m.vasp |
sha256=01pgyBxlr8AThfwVRQsYPyWvB0v2M4Fr_wiDxA7rH4w
|
286 |
pyxtal/database/cifs/R-3.cif |
sha256=aX45Byf_ZKhLbvSJScEhlZJVxA1_zFFtixFHdXa6WSQ
|
1605 |
pyxtal/database/cifs/R-3c.cif |
sha256=yLmd9xiAChNhasgv7XmaSuTmBgl17Ac3YW1sgGii-Hg
|
1933 |
pyxtal/database/cifs/R32.cif |
sha256=4WxuVVFopUm37gnKyRe3lgnpgTe5wgcf8S1-BZxMJvU
|
986 |
pyxtal/database/cifs/TMPPIO03.cif |
sha256=mRjzpucSu9202T75FRxOcxkNEngAitvCuitZ3ASIA1A
|
3542 |
pyxtal/database/cifs/WEXBOS.cif |
sha256=SUbVlAsZ1Zonwijsl7sKz8sWMZ9zFweTjbxeljnBtlc
|
13289 |
pyxtal/database/cifs/YICMOP.cif |
sha256=qF5UiTwr_O_QheKU0PfcuDx9HMeOFTPRXZnm2FDLJMc
|
177150 |
pyxtal/database/cifs/__init__.py |
sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU
|
0 |
pyxtal/database/cifs/anthracene.cif |
sha256=M0j5c18gKGFWCVuv_B-f6jYCgUALKMWxmq2C6N84OQo
|
2546 |
pyxtal/database/cifs/aspirin-c.cif |
sha256=ldMEib0iRHknONW_17vPBqnGZX3nK4q_Vyq4qR-s_s8
|
2703 |
pyxtal/database/cifs/aspirin.cif |
sha256=5K2ccnv-vmvl6CGrJDd8O14lNReg16Y-_sHLBqTTLig
|
12951 |
pyxtal/database/cifs/benzene.cif |
sha256=A5NLzPni7XuPJn61B8y15t00pQf6AWT0_BK_sO5ump8
|
1509 |
pyxtal/database/cifs/bug.vasp |
sha256=6xz-ftS7q7DQEvw79JVCjaz2yvbb6XYSeNdJhYmoAxg
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pyxtal/database/cifs/c_bug.vasp |
sha256=XXeRLtFEK54tdQuLFsL9F8C14JRsZ4_4ZrwQE4P4FQM
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1223 |
pyxtal/database/cifs/c_bug2.vasp |
sha256=GNRqho-I7bwU8ya09kq-aC8htHhWchNs9B3i57qhcPs
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1956 |
pyxtal/database/cifs/coumarin.cif |
sha256=NTnyXE0oYPhxJmxrFAynoYaCne0xohD2swZ7Da34nSg
|
17895 |
pyxtal/database/cifs/dist_6_0.cif |
sha256=DKIf2yehjCulo6jq_H_DhywkLpmr8TgYmXIL5ZLVByw
|
2260 |
pyxtal/database/cifs/dist_6_1.cif |
sha256=HZiYRCPtPZxlZ6L7-GlR1_Ck0Ks-4hBbGWU3Ocs-rKM
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2260 |
pyxtal/database/cifs/gdh.cif |
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7884 |
pyxtal/database/cifs/ht_KNbBO.cif |
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1964 |
pyxtal/database/cifs/ht_cristobalite.cif |
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5997 |
pyxtal/database/cifs/ht_quartz.cif |
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1251 |
pyxtal/database/cifs/ice.cif |
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1864 |
pyxtal/database/cifs/lt_KNbBO.cif |
sha256=kFbarY2tsOmYe-sweWy4nEn7yjnPd--oNRyMsgcTCwg
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2869 |
pyxtal/database/cifs/lt_cristobalite.cif |
sha256=qfh1RrQgjiS_jSxk04ylRCEz_fyJA2BznQuDLdl5am0
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pyxtal/database/cifs/lt_quartz.cif |
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866 |
pyxtal/database/cifs/naphthalene.cif |
sha256=gJS7DTH4pcVgvxDzR7adKKAxcCp18GGX-4FfXTyVzUE
|
1541 |
pyxtal/database/cifs/resorcinol.cif |
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|
317844 |
pyxtal/database/cifs/sim-0.vasp |
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473 |
pyxtal/database/cifs/sim-1.vasp |
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488 |
pyxtal/database/cifs/xxvi.cif |
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4786 |
pyxtal/interface/LJ.py |
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13515 |
pyxtal/interface/__init__.py |
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0 |
pyxtal/interface/dftb.py |
sha256=MqTRn-iTfusKXwsT3FqkdIiTIvupOKUEaVCBiX54voA
|
27559 |
pyxtal/interface/gulp.py |
sha256=3flHodGzca4IUZjG8c6tIu55gv9cTmuas8E9kcZZJ8Y
|
14489 |
pyxtal/interface/lammpslib.py |
sha256=WBq47-eTkuPj-O1x246KdB0L2RzIT_27Y9cQECaGbjY
|
19373 |
pyxtal/interface/vasp.py |
sha256=saPvpGxUedcJr8zBRZo3i4EoC1Zdoeglf1nE2mYJrS8
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8403 |
pyxtal/interface/vasprun.py |
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31490 |
pyxtal/optimize/__init__.py |
sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU
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0 |
pyxtal/optimize/fire.py |
sha256=K5iIdNiRThA0xkwHSU_CTkW1TrKcICusGdRwWl64k2M
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5636 |
pyxtal/optimize/fire2.py |
sha256=joWmJZmoiLbmlgMFgPRtLvEy-PTTTKu6VJiZYJq8PNY
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12084 |
pyxtal/optimize/myscipy_optimize.py |
sha256=NkDt5mhwQ7lGC3-QQ8VfdY5_4LUmRAmz4FgoJ1YLCB0
|
14967 |
pyxtal/potentials/CuAg.eam.alloy |
sha256=yAqtX5z1wBYrll9c_58lTiwdbXiMikAZDsEKBj2wgGE
|
1820580 |
pyxtal/potentials/LJ_cluster.py |
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1652 |
pyxtal/potentials/Si.tersoff |
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837 |
pyxtal/potentials/SiCGe.tersoff |
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3991 |
pyxtal/potentials/__init__.py |
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pyxtal-0.6.6.data/scripts/pyxtal_main.py |
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4237 |
pyxtal-0.6.6.data/scripts/pyxtal_symmetry.py |
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946 |
pyxtal-0.6.6.dist-info/LICENSE.txt |
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pyxtal-0.6.6.dist-info/METADATA |
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pyxtal-0.6.6.dist-info/WHEEL |
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pyxtal-0.6.6.dist-info/top_level.txt |
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pyxtal-0.6.6.dist-info/RECORD |
— |
— |