mx/Jungfraujoch
3
2 Fork 0
Code Issues Pull Requests Actions 1 Packages Projects Releases 92 Wiki Activity

Merge branch 'battery-kdp' into dq-kdp-int

Browse Source
This commit is contained in:
leonarski_f committed 2026-10-04 21:27:20 +02:00
2 parents df2ee77e50 7fac295104
commit 11199596b4
1 file changed
+1
Download Patch File Download Diff File Expand all files Collapse all files
tools/battery/inhouse.json
+1
View File
@@ -43,6 +43,7 @@
{"id": "citricacid_x10sa_20keV", "input": "citricacid_x10sa_20keV/citricacid_1_005_master.h5", "wavelength": 0.61993, "cod": "5000063", "tags": ["h5", "monoclinic", "small-molecule"], "ref": {"sgno": 4, "cell": [11.454, 5.579, 12.67, 90.0, 111.587, 90.0], "anomalous": true, "isa": 20.44, "completeness": 82.0, "r_meas": 0.041, "cc_half": 0.997, "multiplicity": 3.1, "dmin_low": 2.02, "r_meas_low": 0.05, "dmin": 0.68, "dmin_rule": "xds_range", "dmin_xds": 0.68, "dmax": 50.0}, "ref_override": {"sg": "P 1 21/c 1", "sgno": 14}, "ref_override_why": "anhydrous citric acid, P 21/a (P 21/c in the standard setting); COD 5000063 - J. P. Glusker, J. A. Minkin, A. L. Patterson, Acta Cryst. B25 (1969) 1066-1072, doi:10.1107/S0567740869003542. XDS reports only Sohncke groups (P 21)"},
{"id": "hepes_x10sa_20keV", "input": "hepes_x10sa_20keV/hepes_1_004_master.h5", "wavelength": 0.61993, "cod": "2224210", "tags": ["h5", "orthorhombic", "small-molecule"], "ref": {"sgno": 19, "cell": [8.348, 9.575, 27.068, 90.0, 90.0, 90.0], "anomalous": true, "isa": 28.49, "completeness": 91.8, "r_meas": 0.031, "cc_half": 0.999, "multiplicity": 5.66, "dmin_low": 2.0, "r_meas_low": 0.037, "dmin": 0.68, "dmin_rule": "xds_range", "dmin_xds": 0.68, "dmax": 50.0}, "ref_override": {"sg": "P b c a", "sgno": 61}, "ref_override_why": "HEPES, P b c a; COD 2224210 (100 K, 8.341 9.567 27.066) - P. Sledz, T. Minor, M. Chruszcz, Acta Cryst. E65 (2009) o3027-o3028, doi:10.1107/S1600536809042512. XDS reports only Sohncke groups (P 21 21 21)"},
{"id": "yag_x10sa_20keV", "input": "yag_x10sa_20keV/yag_2_004_master.h5", "wavelength": 0.61993, "cod": "2003066", "tags": ["h5", "cubic", "small-molecule"], "ref": {"sgno": 211, "cell": [11.997, 11.997, 11.997, 90.0, 90.0, 90.0], "anomalous": true, "isa": 3.18, "completeness": 99.0, "r_meas": 0.432, "cc_half": 0.947, "multiplicity": 28.44, "dmin_low": 1.99, "r_meas_low": 0.436, "dmin": 0.68, "dmin_rule": "xds_range", "dmin_xds": 0.68, "dmax": 50.0}, "ref_override": {"sg": "I a -3 d", "sgno": 230}, "ref_override_why": "Y3Al5O12 garnet, I a -3 d; COD 2003066 - A. Nakatsuka, A. Yoshiasa, T. Yamanaka, Acta Cryst. B55 (1999) 266-272, doi:10.1107/S0108768198012567. XDS reports only Sohncke groups (I 4 3 2)"},
{"id": "kdp_x10sa_20keV", "input": "kdp_x10sa_20keV/kdp_1_003_master.h5", "wavelength": 0.61993, "cod": "9009999", "tags": ["h5", "tetragonal", "small-molecule"], "ref": {"sgno": 98, "cell": [7.425, 7.425, 6.924, 90.0, 90.0, 90.0], "anomalous": true, "isa": 4.1, "completeness": 99.2, "r_meas": 0.241, "cc_half": 0.969, "multiplicity": 6.14, "dmin_low": 2.06, "r_meas_low": 0.172, "dmin": 0.74, "dmin_rule": "xds_range", "dmin_xds": 0.74, "dmax": 50.0}, "ref_override": {"sg": "I -4 2 d", "sgno": 122}, "ref_override_why": "KH2PO4 (KDP), tetragonal paraelectric phase, I -4 2 d; COD 9009999 - R. J. Nelmes, G. M. Meyer, J. E. Tibballs, J. Phys. C 15 (1982) 59-75, doi:10.1088/0022-3719/15/1/005. XDS reports only Sohncke groups (I 41 2 2)"},
{"id": "lcystine_x10sa_20keV", "input": "lcystine_x10sa_20keV/lcystine_2_004_master.h5", "wavelength": 0.61993, "cod": "1513328", "tags": ["h5", "hexagonal", "small-molecule"], "ref_override": {"sg": "P 61 2 2", "sgno": 178, "cell": [5.422, 5.422, 56.275, 90.0, 90.0, 120.0]}, "ref_override_why": "hexagonal L-cystine, P 61 2 2; COD 5000005 - B. M. Oughton and P. M. Harrison, Acta Cryst. 12 (1959) 396-404, doi:10.1107/S0365110X59001177. No XDS reference: XDS indexes under 10% of the spots of either sweep, so the row is scored on lattice and symmetry only"},
{"id": "lcystine_x10sa_25keV", "input": "lcystine_x10sa_25keV/lcystine_2_003_master.h5", "wavelength": 0.49594, "cod": "1513328", "tags": ["h5", "hexagonal", "small-molecule"], "ref_override": {"sg": "P 61 2 2", "sgno": 178, "cell": [5.422, 5.422, 56.275, 90.0, 90.0, 120.0]}, "ref_override_why": "hexagonal L-cystine, P 61 2 2; COD 5000005 - B. M. Oughton and P. M. Harrison, Acta Cryst. 12 (1959) 396-404, doi:10.1107/S0365110X59001177. No XDS reference: XDS indexes under 10% of the spots of either sweep, so the row is scored on lattice and symmetry only"}
]}