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update peak_overall example
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cif_pow.dic

Lines changed: 42 additions & 14 deletions
Original file line numberDiff line numberDiff line change
@@ -14,7 +14,7 @@ data_CIF_POW
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_dictionary.title CIF_POW
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_dictionary.class Instance
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_dictionary.version 2.5.0
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_dictionary.date 2025-06-19
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_dictionary.date 2025-06-23
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_dictionary.uri
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https://raw.githubusercontent.com/COMCIFS/Powder_Dictionary/master/cif_pow.dic
2020
_dictionary.ddl_conformance 4.2.0
@@ -8604,6 +8604,25 @@ save_pd_peak.intensity_su
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save_
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save_pd_peak.overall_id
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_definition.id '_pd_peak.overall_id'
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_definition.update 2025-06-23
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_description.text
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;
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A code linking to general information about peak description and
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determination for the peaks.
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;
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_name.category_id pd_peak
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_name.object_id overall_id
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_name.linked_item_id '_pd_peak_overall.id'
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_type.purpose Link
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_type.source Assigned
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_type.container Single
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_type.contents Code
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save_
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save_pd_peak.pk_height
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_definition.id '_pd_peak.pk_height'
@@ -8761,25 +8780,32 @@ save_PD_PEAK_OVERALL
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_name.category_id PD_GROUP
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_name.object_id PD_PEAK_OVERALL
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_category_key.name '_pd_peak_overall.id'
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loop_
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_description_example.case
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_description_example.case
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;
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_pd_peak_overall.id PEAK_GROUP_1
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_pd_peak.special_details
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;
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_pd_peak_overall.id PEAK_GROUP_1
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_pd_peak.special_details
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;
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Peak positions allowed to refine freely. Peak widths
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constrained to follow UVW relationship. Peak shape
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constrained to be Lorentzian.
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;
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;
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loop_
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_pd_peak.id
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_pd_peak.2theta_centroid
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_pd_peak.width_2theta
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_pd_peak.intensity
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_pd_peak.intensity_su
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_pd_peak.overall_id
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A 12.35 0.26 1023 7 PEAK_GROUP_1
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B 24.74 0.56 2318 15 PEAK_GROUP_1
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C 37.79 0.61 506 2 PEAK_GROUP_1
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;
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_description_example.detail
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;
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_pd_peak_overall.id peaks
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_pd_peak.special_details
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;
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Peak positions fixed by second-derivative analysis.
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Widths allowed to refine freely. Pearson-VII peakshape.
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;
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The position, width, and intensity of three peaks are given.
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The details of how these values were determined are given by
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_pd_peak.special_details. These details are linked to the
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individual peaks by the _pd_pea_overall.id "PEAK_GROUP_1".
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;
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save_
@@ -12852,4 +12878,6 @@ save_
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disparate loop; they cannot be assigned values independently.
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Added examples to PD_PEAK_OVERALL
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Add _pd_peak.overall_id
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;

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