Add files using upload-large-folder tool
Browse files- 3_epc/displacements/out_dft/comparison_105_1.txt +384 -0
- 3_epc/displacements/out_dft/comparison_129_1.txt +384 -0
- 3_epc/displacements/out_dft/comparison_158_1.txt +384 -0
- 3_epc/displacements/out_dft/comparison_160_1.txt +384 -0
- 3_epc/displacements/out_dft/comparison_166_1.txt +384 -0
- 3_epc/displacements/out_dft/comparison_181_1.txt +384 -0
- 3_epc/displacements/out_dft/comparison_200_1.txt +384 -0
- 3_epc/displacements/out_dft/comparison_210_1.txt +384 -0
- 3_epc/displacements/out_dft/comparison_26_1.txt +384 -0
- 3_epc/displacements/out_dft/comparison_43_1.txt +384 -0
- 3_epc/displacements/out_dft/comparison_47_1.txt +384 -0
- 3_epc/displacements/out_dft/comparison_52_1.txt +384 -0
- 3_epc/displacements/out_dft/comparison_54_1.txt +384 -0
- 3_epc/displacements/out_dft/comparison_66_1.txt +384 -0
- 3_epc/displacements/out_dft/comparison_70_1.txt +384 -0
- 3_epc/displacements/out_dft/comparison_74_1.txt +384 -0
- 3_epc/displacements/out_dft/comparison_80_1.txt +384 -0
- 3_epc/displacements/out_dft/comparison_81_1.txt +384 -0
- 3_epc/displacements/out_dft/comparison_89_1.txt +384 -0
- 3_epc/displacements/out_dft/comparison_98_1.txt +384 -0
3_epc/displacements/out_dft/comparison_105_1.txt
ADDED
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| 286 |
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| 289 |
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8 5 3 28.608957 18.687645 -0.000118 0.000000 0.000000000000 0.000000000000
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8 5 5 28.608957 18.687645 1288.895966 0.000000 0.188204672395 0.000000000000
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8 5 6 28.608957 18.687645 1288.895966 0.000000 0.188204672395 0.000000000000
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| 367 |
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8 6 1 28.608957 21.782670 -0.000121 0.000000 0.000000000000 0.000000000000
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| 368 |
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8 6 2 28.608957 21.782670 -0.000119 0.000000 0.000000000000 0.000000000000
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8 6 3 28.608957 21.782670 -0.000118 0.000000 0.000000000000 0.000000000000
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| 371 |
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8 6 5 28.608957 21.782670 1288.895966 0.000000 0.488609586665 0.000000000000
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| 372 |
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8 6 6 28.608957 21.782670 1288.895966 0.000000 0.488609586665 0.000000000000
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| 373 |
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8 7 1 28.608957 28.236641 -0.000121 0.000000 0.000000000000 0.000000000000
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| 374 |
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8 7 2 28.608957 28.236641 -0.000119 0.000000 0.000000000000 0.000000000000
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| 375 |
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8 7 3 28.608957 28.236641 -0.000118 0.000000 0.000000000000 0.000000000000
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| 376 |
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| 377 |
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| 378 |
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| 379 |
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8 8 1 28.608957 28.608957 -0.000121 0.000000 0.000000000000 0.000000000000
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| 380 |
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8 8 2 28.608957 28.608957 -0.000119 0.000000 0.000000000000 0.000000000000
|
| 381 |
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8 8 3 28.608957 28.608957 -0.000118 0.000000 0.000000000000 0.000000000000
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| 382 |
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8 8 4 28.608957 28.608957 1288.895966 0.000000 0.159795154501 0.000000000000
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| 383 |
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8 8 5 28.608957 28.608957 1288.895966 0.000000 0.159795154501 0.000000000000
|
| 384 |
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8 8 6 28.608957 28.608957 1288.895966 0.000000 0.159795154501 0.000000000000
|
3_epc/displacements/out_dft/comparison_129_1.txt
ADDED
|
@@ -0,0 +1,384 @@
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|
|
| 1 |
+
1 1 1 -2.379762 -2.379762 -0.000121 0.000000 0.000000000000 0.000000000000
|
| 2 |
+
1 1 2 -2.379762 -2.379762 -0.000119 0.000000 0.000000000000 0.000000000000
|
| 3 |
+
1 1 3 -2.379762 -2.379762 -0.000118 0.000000 0.000000000000 0.000000000000
|
| 4 |
+
1 1 4 -2.379762 -2.379762 1288.895966 0.000000 0.040472655533 0.000000000000
|
| 5 |
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1 1 5 -2.379762 -2.379762 1288.895966 0.000000 0.040472655533 0.000000000000
|
| 6 |
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1 1 6 -2.379762 -2.379762 1288.895966 0.000000 0.040472655533 0.000000000000
|
| 7 |
+
1 2 1 -2.379762 1.335172 -0.000121 0.000000 0.000000000000 0.000000000000
|
| 8 |
+
1 2 2 -2.379762 1.335172 -0.000119 0.000000 0.000000000000 0.000000000000
|
| 9 |
+
1 2 3 -2.379762 1.335172 -0.000118 0.000000 0.000000000000 0.000000000000
|
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3_epc/displacements/out_dft/comparison_158_1.txt
ADDED
|
@@ -0,0 +1,384 @@
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| 304 |
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7 3 4 27.146502 5.531194 1288.895966 0.000000 0.137348301313 0.000000000000
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7 3 5 27.146502 5.531194 1288.895966 0.000000 0.137348301313 0.000000000000
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8 5 3 27.398954 22.219793 -0.000118 0.000000 0.000000000000 0.000000000000
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8 5 4 27.398954 22.219793 1288.895966 0.000000 0.251964853710 0.000000000000
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| 365 |
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8 5 5 27.398954 22.219793 1288.895966 0.000000 0.251964853710 0.000000000000
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| 366 |
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8 5 6 27.398954 22.219793 1288.895966 0.000000 0.251964853710 0.000000000000
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| 367 |
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8 6 1 27.398954 23.451199 -0.000121 0.000000 0.000000000000 0.000000000000
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| 368 |
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8 6 2 27.398954 23.451199 -0.000119 0.000000 0.000000000000 0.000000000000
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| 369 |
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8 6 3 27.398954 23.451199 -0.000118 0.000000 0.000000000000 0.000000000000
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8 6 4 27.398954 23.451199 1288.895966 0.000000 0.128346293206 0.000000000000
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| 371 |
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8 6 5 27.398954 23.451199 1288.895966 0.000000 0.128346293206 0.000000000000
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8 6 6 27.398954 23.451199 1288.895966 0.000000 0.128346293206 0.000000000000
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| 373 |
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8 7 1 27.398954 27.146502 -0.000121 0.000000 0.000000000000 0.000000000000
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| 374 |
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8 7 2 27.398954 27.146502 -0.000119 0.000000 0.000000000000 0.000000000000
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| 375 |
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8 7 3 27.398954 27.146502 -0.000118 0.000000 0.000000000000 0.000000000000
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| 377 |
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8 7 5 27.398954 27.146502 1288.895966 0.000000 0.107857241872 0.000000000000
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| 378 |
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| 379 |
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8 8 1 27.398954 27.398954 -0.000121 0.000000 0.000000000000 0.000000000000
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| 380 |
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8 8 2 27.398954 27.398954 -0.000119 0.000000 0.000000000000 0.000000000000
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| 381 |
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| 382 |
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8 8 4 27.398954 27.398954 1288.895966 0.000000 0.312879539362 0.000000000000
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| 383 |
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8 8 5 27.398954 27.398954 1288.895966 0.000000 0.312879539362 0.000000000000
|
| 384 |
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8 8 6 27.398954 27.398954 1288.895966 0.000000 0.312879539362 0.000000000000
|
3_epc/displacements/out_dft/comparison_160_1.txt
ADDED
|
@@ -0,0 +1,384 @@
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|
| 1 |
+
1 1 1 -0.580205 -0.580205 -0.000121 0.000000 0.000000000000 0.000000000000
|
| 2 |
+
1 1 2 -0.580205 -0.580205 -0.000119 0.000000 0.000000000000 0.000000000000
|
| 3 |
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1 1 3 -0.580205 -0.580205 -0.000118 0.000000 0.000000000000 0.000000000000
|
| 4 |
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1 1 4 -0.580205 -0.580205 1288.895966 0.000000 0.092237683315 0.000000000000
|
| 5 |
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1 1 5 -0.580205 -0.580205 1288.895966 0.000000 0.092237683315 0.000000000000
|
| 6 |
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1 1 6 -0.580205 -0.580205 1288.895966 0.000000 0.092237683315 0.000000000000
|
| 7 |
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1 2 1 -0.580205 1.632623 -0.000121 0.000000 0.000000000000 0.000000000000
|
| 8 |
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1 2 2 -0.580205 1.632623 -0.000119 0.000000 0.000000000000 0.000000000000
|
| 9 |
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1 2 3 -0.580205 1.632623 -0.000118 0.000000 0.000000000000 0.000000000000
|
| 10 |
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1 2 4 -0.580205 1.632623 1288.895966 0.000000 0.033415307211 0.000000000000
|
| 11 |
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1 2 5 -0.580205 1.632623 1288.895966 0.000000 0.033415307211 0.000000000000
|
| 12 |
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1 2 6 -0.580205 1.632623 1288.895966 0.000000 0.033415307211 0.000000000000
|
| 13 |
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1 3 1 -0.580205 5.531194 -0.000121 0.000000 0.000000000000 0.000000000000
|
| 14 |
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1 3 2 -0.580205 5.531194 -0.000119 0.000000 0.000000000000 0.000000000000
|
| 15 |
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1 3 3 -0.580205 5.531194 -0.000118 0.000000 0.000000000000 0.000000000000
|
| 16 |
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1 3 4 -0.580205 5.531194 1288.895966 0.000000 0.165640052985 0.000000000000
|
| 17 |
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1 3 5 -0.580205 5.531194 1288.895966 0.000000 0.165640052985 0.000000000000
|
| 18 |
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1 3 6 -0.580205 5.531194 1288.895966 0.000000 0.165640052985 0.000000000000
|
| 19 |
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1 4 1 -0.580205 7.430773 -0.000121 0.000000 0.000000000000 0.000000000000
|
| 20 |
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1 4 2 -0.580205 7.430773 -0.000119 0.000000 0.000000000000 0.000000000000
|
| 21 |
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1 4 3 -0.580205 7.430773 -0.000118 0.000000 0.000000000000 0.000000000000
|
| 22 |
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1 4 4 -0.580205 7.430773 1288.895966 0.000000 0.188102249030 0.000000000000
|
| 23 |
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1 4 5 -0.580205 7.430773 1288.895966 0.000000 0.188102249030 0.000000000000
|
| 24 |
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1 4 6 -0.580205 7.430773 1288.895966 0.000000 0.188102249030 0.000000000000
|
| 25 |
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1 5 1 -0.580205 22.219793 -0.000121 0.000000 0.000000000000 0.000000000000
|
| 26 |
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1 5 2 -0.580205 22.219793 -0.000119 0.000000 0.000000000000 0.000000000000
|
| 27 |
+
1 5 3 -0.580205 22.219793 -0.000118 0.000000 0.000000000000 0.000000000000
|
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|
3_epc/displacements/out_dft/comparison_166_1.txt
ADDED
|
@@ -0,0 +1,384 @@
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|
| 384 |
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8 8 6 27.694738 27.694738 1288.895966 0.000000 0.218479679936 0.000000000000
|
3_epc/displacements/out_dft/comparison_181_1.txt
ADDED
|
@@ -0,0 +1,384 @@
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| 1 |
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1 1 1 -7.364789 -7.364789 -0.000121 0.000000 0.000000000000 0.000000000000
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| 2 |
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|
3_epc/displacements/out_dft/comparison_200_1.txt
ADDED
|
@@ -0,0 +1,384 @@
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7 8 4 27.146502 27.398954 1288.895966 0.000000 0.107859047044 0.000000000000
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8 5 5 27.398954 22.219793 1288.895966 0.000000 0.251964801732 0.000000000000
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8 6 1 27.398954 23.451199 -0.000121 0.000000 0.000000000000 0.000000000000
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8 6 2 27.398954 23.451199 -0.000119 0.000000 0.000000000000 0.000000000000
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8 6 3 27.398954 23.451199 -0.000118 0.000000 0.000000000000 0.000000000000
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8 6 4 27.398954 23.451199 1288.895966 0.000000 0.128346741527 0.000000000000
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8 6 5 27.398954 23.451199 1288.895966 0.000000 0.128346741527 0.000000000000
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8 7 1 27.398954 27.146502 -0.000121 0.000000 0.000000000000 0.000000000000
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8 7 2 27.398954 27.146502 -0.000119 0.000000 0.000000000000 0.000000000000
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8 7 3 27.398954 27.146502 -0.000118 0.000000 0.000000000000 0.000000000000
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8 7 4 27.398954 27.146502 1288.895966 0.000000 0.107859047044 0.000000000000
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8 8 1 27.398954 27.398954 -0.000121 0.000000 0.000000000000 0.000000000000
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| 381 |
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|
| 384 |
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8 8 6 27.398954 27.398954 1288.895966 0.000000 0.312880346948 0.000000000000
|
3_epc/displacements/out_dft/comparison_210_1.txt
ADDED
|
@@ -0,0 +1,384 @@
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| 1 |
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1 1 1 -6.103035 -6.103035 -0.000121 0.000000 0.000000000000 0.000000000000
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| 2 |
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1 2 2 -6.103035 7.660818 -0.000119 0.000000 0.000000000000 0.000000000000
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| 29 |
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1 7 1 -6.103035 22.768018 -0.000121 0.000000 0.000000000000 0.000000000000
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|
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8 8 6 27.085442 27.085442 1288.895966 0.000000 0.035980191526 0.000000000000
|
3_epc/displacements/out_dft/comparison_26_1.txt
ADDED
|
@@ -0,0 +1,384 @@
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8 3 2 28.329612 7.683100 -0.000119 0.000000 0.000000000000 0.000000000000
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| 351 |
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8 3 3 28.329612 7.683100 -0.000118 0.000000 0.000000000000 0.000000000000
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| 352 |
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8 3 4 28.329612 7.683100 1288.895966 0.000000 0.087847499897 0.000000000000
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| 353 |
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8 3 5 28.329612 7.683100 1288.895966 0.000000 0.087847499897 0.000000000000
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| 354 |
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| 355 |
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8 4 1 28.329612 10.400261 -0.000121 0.000000 0.000000000000 0.000000000000
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| 356 |
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| 357 |
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8 4 3 28.329612 10.400261 -0.000118 0.000000 0.000000000000 0.000000000000
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8 4 4 28.329612 10.400261 1288.895966 0.000000 0.050157131070 0.000000000000
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| 359 |
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8 4 5 28.329612 10.400261 1288.895966 0.000000 0.050157131070 0.000000000000
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| 360 |
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8 4 6 28.329612 10.400261 1288.895966 0.000000 0.050157131070 0.000000000000
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| 361 |
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8 5 1 28.329612 21.484019 -0.000121 0.000000 0.000000000000 0.000000000000
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| 362 |
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8 5 2 28.329612 21.484019 -0.000119 0.000000 0.000000000000 0.000000000000
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| 363 |
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8 5 3 28.329612 21.484019 -0.000118 0.000000 0.000000000000 0.000000000000
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| 364 |
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8 5 4 28.329612 21.484019 1288.895966 0.000000 0.095519383853 0.000000000000
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| 365 |
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8 5 5 28.329612 21.484019 1288.895966 0.000000 0.095519383853 0.000000000000
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| 366 |
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8 5 6 28.329612 21.484019 1288.895966 0.000000 0.095519383853 0.000000000000
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| 367 |
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8 6 1 28.329612 22.983596 -0.000121 0.000000 0.000000000000 0.000000000000
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| 368 |
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8 6 2 28.329612 22.983596 -0.000119 0.000000 0.000000000000 0.000000000000
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| 369 |
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8 6 3 28.329612 22.983596 -0.000118 0.000000 0.000000000000 0.000000000000
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| 370 |
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8 6 4 28.329612 22.983596 1288.895966 0.000000 0.107582247639 0.000000000000
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| 371 |
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8 6 5 28.329612 22.983596 1288.895966 0.000000 0.107582247639 0.000000000000
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| 372 |
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8 6 6 28.329612 22.983596 1288.895966 0.000000 0.107582247639 0.000000000000
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| 373 |
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8 7 1 28.329612 24.442328 -0.000121 0.000000 0.000000000000 0.000000000000
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| 374 |
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8 7 2 28.329612 24.442328 -0.000119 0.000000 0.000000000000 0.000000000000
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| 375 |
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8 7 3 28.329612 24.442328 -0.000118 0.000000 0.000000000000 0.000000000000
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| 376 |
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8 7 4 28.329612 24.442328 1288.895966 0.000000 0.193285483899 0.000000000000
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| 377 |
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8 7 5 28.329612 24.442328 1288.895966 0.000000 0.193285483899 0.000000000000
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| 378 |
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8 7 6 28.329612 24.442328 1288.895966 0.000000 0.193285483899 0.000000000000
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| 379 |
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8 8 1 28.329612 28.329612 -0.000121 0.000000 0.000000000000 0.000000000000
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| 380 |
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8 8 2 28.329612 28.329612 -0.000119 0.000000 0.000000000000 0.000000000000
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| 381 |
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8 8 3 28.329612 28.329612 -0.000118 0.000000 0.000000000000 0.000000000000
|
| 382 |
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8 8 4 28.329612 28.329612 1288.895966 0.000000 0.209790666922 0.000000000000
|
| 383 |
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8 8 5 28.329612 28.329612 1288.895966 0.000000 0.209790666922 0.000000000000
|
| 384 |
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8 8 6 28.329612 28.329612 1288.895966 0.000000 0.209790666922 0.000000000000
|
3_epc/displacements/out_dft/comparison_43_1.txt
ADDED
|
@@ -0,0 +1,384 @@
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| 1 |
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1 1 1 -7.110028 -7.110028 -0.000121 0.000000 0.000000000000 0.000000000000
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| 2 |
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1 1 4 -7.110028 -7.110028 1288.895966 0.000000 0.000000678277 0.000000000000
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| 30 |
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8 8 6 26.086791 26.086791 1288.895966 0.000000 0.000000801607 0.000000000000
|
3_epc/displacements/out_dft/comparison_47_1.txt
ADDED
|
@@ -0,0 +1,384 @@
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8 6 5 27.694738 24.144286 1288.895966 0.000000 0.046076571020 0.000000000000
|
| 372 |
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8 6 6 27.694738 24.144286 1288.895966 0.000000 0.046076571020 0.000000000000
|
| 373 |
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8 7 1 27.694738 24.631053 -0.000121 0.000000 0.000000000000 0.000000000000
|
| 374 |
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8 7 2 27.694738 24.631053 -0.000119 0.000000 0.000000000000 0.000000000000
|
| 375 |
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8 7 3 27.694738 24.631053 -0.000118 0.000000 0.000000000000 0.000000000000
|
| 376 |
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8 7 4 27.694738 24.631053 1288.895966 0.000000 0.315602246100 0.000000000000
|
| 377 |
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8 7 5 27.694738 24.631053 1288.895966 0.000000 0.315602246100 0.000000000000
|
| 378 |
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8 7 6 27.694738 24.631053 1288.895966 0.000000 0.315602246100 0.000000000000
|
| 379 |
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8 8 1 27.694738 27.694738 -0.000121 0.000000 0.000000000000 0.000000000000
|
| 380 |
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8 8 2 27.694738 27.694738 -0.000119 0.000000 0.000000000000 0.000000000000
|
| 381 |
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8 8 3 27.694738 27.694738 -0.000118 0.000000 0.000000000000 0.000000000000
|
| 382 |
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8 8 4 27.694738 27.694738 1288.895966 0.000000 0.218480464151 0.000000000000
|
| 383 |
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8 8 5 27.694738 27.694738 1288.895966 0.000000 0.218480464151 0.000000000000
|
| 384 |
+
8 8 6 27.694738 27.694738 1288.895966 0.000000 0.218480464151 0.000000000000
|
3_epc/displacements/out_dft/comparison_52_1.txt
ADDED
|
@@ -0,0 +1,384 @@
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| 1 |
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1 1 1 -3.176100 -3.176100 -0.000121 0.000000 0.000000000000 0.000000000000
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| 2 |
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6 8 4 23.430251 27.574192 1288.895966 0.000000 0.185584409628 0.000000000000
|
| 287 |
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6 8 5 23.430251 27.574192 1288.895966 0.000000 0.185584409628 0.000000000000
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| 288 |
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6 8 6 23.430251 27.574192 1288.895966 0.000000 0.185584409628 0.000000000000
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| 289 |
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| 290 |
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| 291 |
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| 293 |
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| 294 |
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| 295 |
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| 297 |
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| 298 |
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| 299 |
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7 2 5 24.828715 4.657144 1288.895966 0.000000 0.038833615419 0.000000000000
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| 300 |
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7 2 6 24.828715 4.657144 1288.895966 0.000000 0.038833615419 0.000000000000
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| 301 |
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| 305 |
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7 4 5 24.828715 8.555160 1288.895966 0.000000 0.053580159423 0.000000000000
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| 313 |
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7 8 5 24.828715 27.574192 1288.895966 0.000000 0.331507498603 0.000000000000
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7 8 6 24.828715 27.574192 1288.895966 0.000000 0.331507498603 0.000000000000
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| 342 |
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8 1 6 27.574192 -3.176100 1288.895966 0.000000 0.082593152899 0.000000000000
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8 2 1 27.574192 4.657144 -0.000121 0.000000 0.000000000000 0.000000000000
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8 2 5 27.574192 4.657144 1288.895966 0.000000 0.150313766626 0.000000000000
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8 3 5 27.574192 6.043799 1288.895966 0.000000 0.147470475718 0.000000000000
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8 3 6 27.574192 6.043799 1288.895966 0.000000 0.147470475718 0.000000000000
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| 355 |
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8 4 1 27.574192 8.555160 -0.000121 0.000000 0.000000000000 0.000000000000
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8 4 2 27.574192 8.555160 -0.000119 0.000000 0.000000000000 0.000000000000
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| 359 |
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8 4 5 27.574192 8.555160 1288.895966 0.000000 0.195924689422 0.000000000000
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8 4 6 27.574192 8.555160 1288.895966 0.000000 0.195924689422 0.000000000000
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| 361 |
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8 5 1 27.574192 21.116265 -0.000121 0.000000 0.000000000000 0.000000000000
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| 362 |
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8 5 2 27.574192 21.116265 -0.000119 0.000000 0.000000000000 0.000000000000
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| 363 |
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8 5 3 27.574192 21.116265 -0.000118 0.000000 0.000000000000 0.000000000000
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| 364 |
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8 5 4 27.574192 21.116265 1288.895966 0.000000 0.347986408382 0.000000000000
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| 365 |
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8 5 5 27.574192 21.116265 1288.895966 0.000000 0.347986408382 0.000000000000
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| 366 |
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8 5 6 27.574192 21.116265 1288.895966 0.000000 0.347986408382 0.000000000000
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| 367 |
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8 6 1 27.574192 23.430251 -0.000121 0.000000 0.000000000000 0.000000000000
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| 368 |
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8 6 2 27.574192 23.430251 -0.000119 0.000000 0.000000000000 0.000000000000
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| 369 |
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8 6 3 27.574192 23.430251 -0.000118 0.000000 0.000000000000 0.000000000000
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| 370 |
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8 6 4 27.574192 23.430251 1288.895966 0.000000 0.185584409628 0.000000000000
|
| 371 |
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8 6 5 27.574192 23.430251 1288.895966 0.000000 0.185584409628 0.000000000000
|
| 372 |
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8 6 6 27.574192 23.430251 1288.895966 0.000000 0.185584409628 0.000000000000
|
| 373 |
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8 7 1 27.574192 24.828715 -0.000121 0.000000 0.000000000000 0.000000000000
|
| 374 |
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8 7 2 27.574192 24.828715 -0.000119 0.000000 0.000000000000 0.000000000000
|
| 375 |
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8 7 3 27.574192 24.828715 -0.000118 0.000000 0.000000000000 0.000000000000
|
| 376 |
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8 7 4 27.574192 24.828715 1288.895966 0.000000 0.331507498603 0.000000000000
|
| 377 |
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8 7 5 27.574192 24.828715 1288.895966 0.000000 0.331507498603 0.000000000000
|
| 378 |
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8 7 6 27.574192 24.828715 1288.895966 0.000000 0.331507498603 0.000000000000
|
| 379 |
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8 8 1 27.574192 27.574192 -0.000121 0.000000 0.000000000000 0.000000000000
|
| 380 |
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8 8 2 27.574192 27.574192 -0.000119 0.000000 0.000000000000 0.000000000000
|
| 381 |
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8 8 3 27.574192 27.574192 -0.000118 0.000000 0.000000000000 0.000000000000
|
| 382 |
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8 8 4 27.574192 27.574192 1288.895966 0.000000 0.144934144441 0.000000000000
|
| 383 |
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8 8 5 27.574192 27.574192 1288.895966 0.000000 0.144934144441 0.000000000000
|
| 384 |
+
8 8 6 27.574192 27.574192 1288.895966 0.000000 0.144934144441 0.000000000000
|
3_epc/displacements/out_dft/comparison_54_1.txt
ADDED
|
@@ -0,0 +1,384 @@
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|
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|
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|
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|
|
|
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|
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|
|
|
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|
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|
|
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|
|
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|
|
|
|
|
|
|
|
|
| 1 |
+
1 1 1 -3.176100 -3.176100 -0.000121 0.000000 0.000000000000 0.000000000000
|
| 2 |
+
1 1 2 -3.176100 -3.176100 -0.000119 0.000000 0.000000000000 0.000000000000
|
| 3 |
+
1 1 3 -3.176100 -3.176100 -0.000118 0.000000 0.000000000000 0.000000000000
|
| 4 |
+
1 1 4 -3.176100 -3.176100 1288.895966 0.000000 0.007329892606 0.000000000000
|
| 5 |
+
1 1 5 -3.176100 -3.176100 1288.895966 0.000000 0.007329892606 0.000000000000
|
| 6 |
+
1 1 6 -3.176100 -3.176100 1288.895966 0.000000 0.007329892606 0.000000000000
|
| 7 |
+
1 2 1 -3.176100 4.657144 -0.000121 0.000000 0.000000000000 0.000000000000
|
| 8 |
+
1 2 2 -3.176100 4.657144 -0.000119 0.000000 0.000000000000 0.000000000000
|
| 9 |
+
1 2 3 -3.176100 4.657144 -0.000118 0.000000 0.000000000000 0.000000000000
|
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|
3_epc/displacements/out_dft/comparison_66_1.txt
ADDED
|
@@ -0,0 +1,384 @@
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7 4 3 24.828715 8.555160 -0.000118 0.000000 0.000000000000 0.000000000000
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| 310 |
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7 4 4 24.828715 8.555160 1288.895966 0.000000 0.053580181145 0.000000000000
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| 311 |
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7 4 5 24.828715 8.555160 1288.895966 0.000000 0.053580181145 0.000000000000
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7 4 6 24.828715 8.555160 1288.895966 0.000000 0.053580181145 0.000000000000
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| 313 |
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| 315 |
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| 317 |
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7 5 5 24.828715 21.116265 1288.895966 0.000000 0.308812265001 0.000000000000
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8 1 5 27.574192 -3.176100 1288.895966 0.000000 0.082593134081 0.000000000000
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8 4 6 27.574192 8.555160 1288.895966 0.000000 0.195924488917 0.000000000000
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8 5 1 27.574192 21.116265 -0.000121 0.000000 0.000000000000 0.000000000000
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8 5 2 27.574192 21.116265 -0.000119 0.000000 0.000000000000 0.000000000000
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| 363 |
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8 5 3 27.574192 21.116265 -0.000118 0.000000 0.000000000000 0.000000000000
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8 5 4 27.574192 21.116265 1288.895966 0.000000 0.347986416836 0.000000000000
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| 365 |
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8 5 5 27.574192 21.116265 1288.895966 0.000000 0.347986416836 0.000000000000
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8 5 6 27.574192 21.116265 1288.895966 0.000000 0.347986416836 0.000000000000
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| 367 |
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8 6 1 27.574192 23.430251 -0.000121 0.000000 0.000000000000 0.000000000000
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| 368 |
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8 6 2 27.574192 23.430251 -0.000119 0.000000 0.000000000000 0.000000000000
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| 369 |
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8 6 3 27.574192 23.430251 -0.000118 0.000000 0.000000000000 0.000000000000
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| 370 |
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8 6 4 27.574192 23.430251 1288.895966 0.000000 0.185584320378 0.000000000000
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| 371 |
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8 6 5 27.574192 23.430251 1288.895966 0.000000 0.185584320378 0.000000000000
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| 372 |
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8 6 6 27.574192 23.430251 1288.895966 0.000000 0.185584320378 0.000000000000
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| 373 |
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8 7 1 27.574192 24.828715 -0.000121 0.000000 0.000000000000 0.000000000000
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| 374 |
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8 7 2 27.574192 24.828715 -0.000119 0.000000 0.000000000000 0.000000000000
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| 375 |
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8 7 3 27.574192 24.828715 -0.000118 0.000000 0.000000000000 0.000000000000
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| 376 |
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8 7 4 27.574192 24.828715 1288.895966 0.000000 0.331507737766 0.000000000000
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| 377 |
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8 7 5 27.574192 24.828715 1288.895966 0.000000 0.331507737766 0.000000000000
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| 378 |
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8 7 6 27.574192 24.828715 1288.895966 0.000000 0.331507737766 0.000000000000
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| 379 |
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8 8 1 27.574192 27.574192 -0.000121 0.000000 0.000000000000 0.000000000000
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| 380 |
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8 8 2 27.574192 27.574192 -0.000119 0.000000 0.000000000000 0.000000000000
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| 381 |
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8 8 3 27.574192 27.574192 -0.000118 0.000000 0.000000000000 0.000000000000
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| 382 |
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8 8 4 27.574192 27.574192 1288.895966 0.000000 0.144934502989 0.000000000000
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| 383 |
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8 8 5 27.574192 27.574192 1288.895966 0.000000 0.144934502989 0.000000000000
|
| 384 |
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8 8 6 27.574192 27.574192 1288.895966 0.000000 0.144934502989 0.000000000000
|
3_epc/displacements/out_dft/comparison_70_1.txt
ADDED
|
@@ -0,0 +1,384 @@
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|
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|
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|
|
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|
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|
| 1 |
+
1 1 1 -0.580205 -0.580205 -0.000121 0.000000 0.000000000000 0.000000000000
|
| 2 |
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1 1 2 -0.580205 -0.580205 -0.000119 0.000000 0.000000000000 0.000000000000
|
| 3 |
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1 1 3 -0.580205 -0.580205 -0.000118 0.000000 0.000000000000 0.000000000000
|
| 4 |
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1 1 4 -0.580205 -0.580205 1288.895966 0.000000 0.092237780479 0.000000000000
|
| 5 |
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1 1 5 -0.580205 -0.580205 1288.895966 0.000000 0.092237780479 0.000000000000
|
| 6 |
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1 1 6 -0.580205 -0.580205 1288.895966 0.000000 0.092237780479 0.000000000000
|
| 7 |
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1 2 1 -0.580205 1.632623 -0.000121 0.000000 0.000000000000 0.000000000000
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| 8 |
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1 2 2 -0.580205 1.632623 -0.000119 0.000000 0.000000000000 0.000000000000
|
| 9 |
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1 2 3 -0.580205 1.632623 -0.000118 0.000000 0.000000000000 0.000000000000
|
| 10 |
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1 2 4 -0.580205 1.632623 1288.895966 0.000000 0.033415307186 0.000000000000
|
| 11 |
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1 2 5 -0.580205 1.632623 1288.895966 0.000000 0.033415307186 0.000000000000
|
| 12 |
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1 2 6 -0.580205 1.632623 1288.895966 0.000000 0.033415307186 0.000000000000
|
| 13 |
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1 3 1 -0.580205 5.531194 -0.000121 0.000000 0.000000000000 0.000000000000
|
| 14 |
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1 3 2 -0.580205 5.531194 -0.000119 0.000000 0.000000000000 0.000000000000
|
| 15 |
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1 3 3 -0.580205 5.531194 -0.000118 0.000000 0.000000000000 0.000000000000
|
| 16 |
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1 3 4 -0.580205 5.531194 1288.895966 0.000000 0.165640048685 0.000000000000
|
| 17 |
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1 3 5 -0.580205 5.531194 1288.895966 0.000000 0.165640048685 0.000000000000
|
| 18 |
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1 3 6 -0.580205 5.531194 1288.895966 0.000000 0.165640048685 0.000000000000
|
| 19 |
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1 4 1 -0.580205 7.430773 -0.000121 0.000000 0.000000000000 0.000000000000
|
| 20 |
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1 4 2 -0.580205 7.430773 -0.000119 0.000000 0.000000000000 0.000000000000
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| 21 |
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1 4 3 -0.580205 7.430773 -0.000118 0.000000 0.000000000000 0.000000000000
|
| 22 |
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1 4 4 -0.580205 7.430773 1288.895966 0.000000 0.188102232490 0.000000000000
|
| 23 |
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1 4 5 -0.580205 7.430773 1288.895966 0.000000 0.188102232490 0.000000000000
|
| 24 |
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1 4 6 -0.580205 7.430773 1288.895966 0.000000 0.188102232490 0.000000000000
|
| 25 |
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1 5 1 -0.580205 22.219793 -0.000121 0.000000 0.000000000000 0.000000000000
|
| 26 |
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1 5 2 -0.580205 22.219793 -0.000119 0.000000 0.000000000000 0.000000000000
|
| 27 |
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1 5 3 -0.580205 22.219793 -0.000118 0.000000 0.000000000000 0.000000000000
|
| 28 |
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1 5 4 -0.580205 22.219793 1288.895966 0.000000 0.126726796216 0.000000000000
|
| 29 |
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1 5 5 -0.580205 22.219793 1288.895966 0.000000 0.126726796216 0.000000000000
|
| 30 |
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1 5 6 -0.580205 22.219793 1288.895966 0.000000 0.126726796216 0.000000000000
|
| 31 |
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1 6 1 -0.580205 23.451199 -0.000121 0.000000 0.000000000000 0.000000000000
|
| 32 |
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1 6 2 -0.580205 23.451199 -0.000119 0.000000 0.000000000000 0.000000000000
|
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|
3_epc/displacements/out_dft/comparison_74_1.txt
ADDED
|
@@ -0,0 +1,384 @@
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7 7 3 24.271406 24.271406 -0.000118 0.000000 0.000000000000 0.000000000000
|
| 328 |
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7 7 4 24.271406 24.271406 1288.895966 0.000000 0.284527766759 0.000000000000
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| 329 |
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7 7 5 24.271406 24.271406 1288.895966 0.000000 0.284527766759 0.000000000000
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| 330 |
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7 7 6 24.271406 24.271406 1288.895966 0.000000 0.284527766759 0.000000000000
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| 331 |
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7 8 1 24.271406 25.199089 -0.000121 0.000000 0.000000000000 0.000000000000
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| 332 |
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7 8 2 24.271406 25.199089 -0.000119 0.000000 0.000000000000 0.000000000000
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| 333 |
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7 8 3 24.271406 25.199089 -0.000118 0.000000 0.000000000000 0.000000000000
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| 334 |
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7 8 4 24.271406 25.199089 1288.895966 0.000000 0.179904536936 0.000000000000
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| 335 |
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7 8 5 24.271406 25.199089 1288.895966 0.000000 0.179904536936 0.000000000000
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7 8 6 24.271406 25.199089 1288.895966 0.000000 0.179904536936 0.000000000000
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8 1 4 25.199089 -5.354089 1288.895966 0.000000 0.084384122177 0.000000000000
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| 341 |
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8 1 5 25.199089 -5.354089 1288.895966 0.000000 0.084384122177 0.000000000000
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| 342 |
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8 1 6 25.199089 -5.354089 1288.895966 0.000000 0.084384122177 0.000000000000
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8 2 1 25.199089 6.130863 -0.000121 0.000000 0.000000000000 0.000000000000
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8 2 2 25.199089 6.130863 -0.000119 0.000000 0.000000000000 0.000000000000
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8 2 3 25.199089 6.130863 -0.000118 0.000000 0.000000000000 0.000000000000
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8 2 4 25.199089 6.130863 1288.895966 0.000000 0.107163292306 0.000000000000
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8 2 5 25.199089 6.130863 1288.895966 0.000000 0.107163292306 0.000000000000
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8 2 6 25.199089 6.130863 1288.895966 0.000000 0.107163292306 0.000000000000
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8 3 1 25.199089 9.524014 -0.000121 0.000000 0.000000000000 0.000000000000
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8 3 2 25.199089 9.524014 -0.000119 0.000000 0.000000000000 0.000000000000
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8 3 3 25.199089 9.524014 -0.000118 0.000000 0.000000000000 0.000000000000
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8 3 4 25.199089 9.524014 1288.895966 0.000000 0.010831085061 0.000000000000
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8 3 5 25.199089 9.524014 1288.895966 0.000000 0.010831085061 0.000000000000
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8 3 6 25.199089 9.524014 1288.895966 0.000000 0.010831085061 0.000000000000
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8 4 1 25.199089 9.933856 -0.000121 0.000000 0.000000000000 0.000000000000
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8 4 2 25.199089 9.933856 -0.000119 0.000000 0.000000000000 0.000000000000
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8 4 4 25.199089 9.933856 1288.895966 0.000000 0.085753490752 0.000000000000
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| 359 |
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8 4 5 25.199089 9.933856 1288.895966 0.000000 0.085753490752 0.000000000000
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8 4 6 25.199089 9.933856 1288.895966 0.000000 0.085753490752 0.000000000000
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8 5 1 25.199089 19.425164 -0.000121 0.000000 0.000000000000 0.000000000000
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| 362 |
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8 5 2 25.199089 19.425164 -0.000119 0.000000 0.000000000000 0.000000000000
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| 363 |
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8 5 3 25.199089 19.425164 -0.000118 0.000000 0.000000000000 0.000000000000
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| 364 |
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8 5 4 25.199089 19.425164 1288.895966 0.000000 0.135786298899 0.000000000000
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| 365 |
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8 5 5 25.199089 19.425164 1288.895966 0.000000 0.135786298899 0.000000000000
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| 366 |
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8 5 6 25.199089 19.425164 1288.895966 0.000000 0.135786298899 0.000000000000
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| 367 |
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8 6 1 25.199089 24.187009 -0.000121 0.000000 0.000000000000 0.000000000000
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| 368 |
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8 6 2 25.199089 24.187009 -0.000119 0.000000 0.000000000000 0.000000000000
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| 369 |
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8 6 3 25.199089 24.187009 -0.000118 0.000000 0.000000000000 0.000000000000
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| 370 |
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8 6 4 25.199089 24.187009 1288.895966 0.000000 0.295205520974 0.000000000000
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| 371 |
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8 6 5 25.199089 24.187009 1288.895966 0.000000 0.295205520974 0.000000000000
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| 372 |
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8 6 6 25.199089 24.187009 1288.895966 0.000000 0.295205520974 0.000000000000
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| 373 |
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8 7 1 25.199089 24.271406 -0.000121 0.000000 0.000000000000 0.000000000000
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| 374 |
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8 7 2 25.199089 24.271406 -0.000119 0.000000 0.000000000000 0.000000000000
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| 375 |
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8 7 3 25.199089 24.271406 -0.000118 0.000000 0.000000000000 0.000000000000
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| 376 |
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8 7 4 25.199089 24.271406 1288.895966 0.000000 0.179904536936 0.000000000000
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| 377 |
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8 7 5 25.199089 24.271406 1288.895966 0.000000 0.179904536936 0.000000000000
|
| 378 |
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8 7 6 25.199089 24.271406 1288.895966 0.000000 0.179904536936 0.000000000000
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| 379 |
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8 8 1 25.199089 25.199089 -0.000121 0.000000 0.000000000000 0.000000000000
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| 380 |
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8 8 2 25.199089 25.199089 -0.000119 0.000000 0.000000000000 0.000000000000
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| 381 |
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8 8 3 25.199089 25.199089 -0.000118 0.000000 0.000000000000 0.000000000000
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| 382 |
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8 8 4 25.199089 25.199089 1288.895966 0.000000 0.138404660787 0.000000000000
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| 383 |
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8 8 5 25.199089 25.199089 1288.895966 0.000000 0.138404660787 0.000000000000
|
| 384 |
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8 8 6 25.199089 25.199089 1288.895966 0.000000 0.138404660787 0.000000000000
|
3_epc/displacements/out_dft/comparison_80_1.txt
ADDED
|
@@ -0,0 +1,384 @@
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|
| 1 |
+
1 1 1 -6.103035 -6.103035 -0.000121 0.000000 0.000000000000 0.000000000000
|
| 2 |
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1 1 2 -6.103035 -6.103035 -0.000119 0.000000 0.000000000000 0.000000000000
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| 3 |
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1 1 3 -6.103035 -6.103035 -0.000118 0.000000 0.000000000000 0.000000000000
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1 1 4 -6.103035 -6.103035 1288.895966 0.000000 0.000103638556 0.000000000000
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| 7 |
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1 2 1 -6.103035 7.660818 -0.000121 0.000000 0.000000000000 0.000000000000
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1 2 2 -6.103035 7.660818 -0.000119 0.000000 0.000000000000 0.000000000000
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1 2 3 -6.103035 7.660818 -0.000118 0.000000 0.000000000000 0.000000000000
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| 12 |
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| 13 |
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| 15 |
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1 3 4 -6.103035 8.552773 1288.895966 0.000000 0.140524955318 0.000000000000
|
| 17 |
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1 3 5 -6.103035 8.552773 1288.895966 0.000000 0.140524955318 0.000000000000
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| 18 |
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1 3 6 -6.103035 8.552773 1288.895966 0.000000 0.140524955318 0.000000000000
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| 19 |
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| 21 |
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|
| 23 |
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|
| 24 |
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| 25 |
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| 27 |
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| 28 |
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|
| 29 |
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1 5 5 -6.103035 21.037125 1288.895966 0.000000 0.000000073022 0.000000000000
|
| 30 |
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1 5 6 -6.103035 21.037125 1288.895966 0.000000 0.000000073022 0.000000000000
|
| 31 |
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1 6 1 -6.103035 22.039673 -0.000121 0.000000 0.000000000000 0.000000000000
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| 32 |
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1 6 2 -6.103035 22.039673 -0.000119 0.000000 0.000000000000 0.000000000000
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| 33 |
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1 6 3 -6.103035 22.039673 -0.000118 0.000000 0.000000000000 0.000000000000
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| 35 |
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| 36 |
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| 37 |
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| 41 |
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1 7 5 -6.103035 22.768018 1288.895966 0.000000 0.113747544631 0.000000000000
|
| 42 |
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1 7 6 -6.103035 22.768018 1288.895966 0.000000 0.113747544631 0.000000000000
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| 43 |
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|
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|
| 49 |
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2 1 1 7.660818 -6.103035 -0.000121 0.000000 0.000000000000 0.000000000000
|
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8 8 6 27.085442 27.085442 1288.895966 0.000000 0.035981463531 0.000000000000
|
3_epc/displacements/out_dft/comparison_81_1.txt
ADDED
|
@@ -0,0 +1,384 @@
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8 2 2 25.199089 6.130863 -0.000119 0.000000 0.000000000000 0.000000000000
|
| 345 |
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8 2 3 25.199089 6.130863 -0.000118 0.000000 0.000000000000 0.000000000000
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| 346 |
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8 2 4 25.199089 6.130863 1288.895966 0.000000 0.107163400417 0.000000000000
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| 347 |
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8 2 5 25.199089 6.130863 1288.895966 0.000000 0.107163400417 0.000000000000
|
| 348 |
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8 2 6 25.199089 6.130863 1288.895966 0.000000 0.107163400417 0.000000000000
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| 349 |
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8 3 1 25.199089 9.524014 -0.000121 0.000000 0.000000000000 0.000000000000
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| 350 |
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8 3 2 25.199089 9.524014 -0.000119 0.000000 0.000000000000 0.000000000000
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| 351 |
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8 3 3 25.199089 9.524014 -0.000118 0.000000 0.000000000000 0.000000000000
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| 352 |
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8 3 4 25.199089 9.524014 1288.895966 0.000000 0.010831093445 0.000000000000
|
| 353 |
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8 3 5 25.199089 9.524014 1288.895966 0.000000 0.010831093445 0.000000000000
|
| 354 |
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8 3 6 25.199089 9.524014 1288.895966 0.000000 0.010831093445 0.000000000000
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| 355 |
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8 4 1 25.199089 9.933856 -0.000121 0.000000 0.000000000000 0.000000000000
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| 356 |
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8 4 2 25.199089 9.933856 -0.000119 0.000000 0.000000000000 0.000000000000
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| 357 |
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8 4 3 25.199089 9.933856 -0.000118 0.000000 0.000000000000 0.000000000000
|
| 358 |
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8 4 4 25.199089 9.933856 1288.895966 0.000000 0.085753464969 0.000000000000
|
| 359 |
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8 4 5 25.199089 9.933856 1288.895966 0.000000 0.085753464969 0.000000000000
|
| 360 |
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8 4 6 25.199089 9.933856 1288.895966 0.000000 0.085753464969 0.000000000000
|
| 361 |
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8 5 1 25.199089 19.425164 -0.000121 0.000000 0.000000000000 0.000000000000
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| 362 |
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8 5 2 25.199089 19.425164 -0.000119 0.000000 0.000000000000 0.000000000000
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| 363 |
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8 5 3 25.199089 19.425164 -0.000118 0.000000 0.000000000000 0.000000000000
|
| 364 |
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8 5 4 25.199089 19.425164 1288.895966 0.000000 0.135786414203 0.000000000000
|
| 365 |
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8 5 5 25.199089 19.425164 1288.895966 0.000000 0.135786414203 0.000000000000
|
| 366 |
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8 5 6 25.199089 19.425164 1288.895966 0.000000 0.135786414203 0.000000000000
|
| 367 |
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8 6 1 25.199089 24.187009 -0.000121 0.000000 0.000000000000 0.000000000000
|
| 368 |
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8 6 2 25.199089 24.187009 -0.000119 0.000000 0.000000000000 0.000000000000
|
| 369 |
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8 6 3 25.199089 24.187009 -0.000118 0.000000 0.000000000000 0.000000000000
|
| 370 |
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8 6 4 25.199089 24.187009 1288.895966 0.000000 0.295205279570 0.000000000000
|
| 371 |
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8 6 5 25.199089 24.187009 1288.895966 0.000000 0.295205279570 0.000000000000
|
| 372 |
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8 6 6 25.199089 24.187009 1288.895966 0.000000 0.295205279570 0.000000000000
|
| 373 |
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8 7 1 25.199089 24.271406 -0.000121 0.000000 0.000000000000 0.000000000000
|
| 374 |
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8 7 2 25.199089 24.271406 -0.000119 0.000000 0.000000000000 0.000000000000
|
| 375 |
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8 7 3 25.199089 24.271406 -0.000118 0.000000 0.000000000000 0.000000000000
|
| 376 |
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8 7 4 25.199089 24.271406 1288.895966 0.000000 0.179904561439 0.000000000000
|
| 377 |
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8 7 5 25.199089 24.271406 1288.895966 0.000000 0.179904561439 0.000000000000
|
| 378 |
+
8 7 6 25.199089 24.271406 1288.895966 0.000000 0.179904561439 0.000000000000
|
| 379 |
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8 8 1 25.199089 25.199089 -0.000121 0.000000 0.000000000000 0.000000000000
|
| 380 |
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8 8 2 25.199089 25.199089 -0.000119 0.000000 0.000000000000 0.000000000000
|
| 381 |
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8 8 3 25.199089 25.199089 -0.000118 0.000000 0.000000000000 0.000000000000
|
| 382 |
+
8 8 4 25.199089 25.199089 1288.895966 0.000000 0.138404452476 0.000000000000
|
| 383 |
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8 8 5 25.199089 25.199089 1288.895966 0.000000 0.138404452476 0.000000000000
|
| 384 |
+
8 8 6 25.199089 25.199089 1288.895966 0.000000 0.138404452476 0.000000000000
|
3_epc/displacements/out_dft/comparison_89_1.txt
ADDED
|
@@ -0,0 +1,384 @@
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|
| 1 |
+
1 1 1 -0.710299 -0.710299 -0.000121 0.000000 0.000000000000 0.000000000000
|
| 2 |
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1 1 2 -0.710299 -0.710299 -0.000119 0.000000 0.000000000000 0.000000000000
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| 3 |
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1 1 3 -0.710299 -0.710299 -0.000118 0.000000 0.000000000000 0.000000000000
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| 4 |
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1 1 4 -0.710299 -0.710299 1288.895966 0.000000 0.050974287284 0.000000000000
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| 5 |
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1 1 5 -0.710299 -0.710299 1288.895966 0.000000 0.050974287284 0.000000000000
|
| 6 |
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1 1 6 -0.710299 -0.710299 1288.895966 0.000000 0.050974287284 0.000000000000
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| 7 |
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1 2 1 -0.710299 2.409725 -0.000121 0.000000 0.000000000000 0.000000000000
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| 8 |
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1 2 2 -0.710299 2.409725 -0.000119 0.000000 0.000000000000 0.000000000000
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| 9 |
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1 2 3 -0.710299 2.409725 -0.000118 0.000000 0.000000000000 0.000000000000
|
| 10 |
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1 2 4 -0.710299 2.409725 1288.895966 0.000000 0.136618850295 0.000000000000
|
| 11 |
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1 2 5 -0.710299 2.409725 1288.895966 0.000000 0.136618850295 0.000000000000
|
| 12 |
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1 2 6 -0.710299 2.409725 1288.895966 0.000000 0.136618850295 0.000000000000
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| 13 |
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1 3 1 -0.710299 3.978991 -0.000121 0.000000 0.000000000000 0.000000000000
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| 14 |
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1 3 2 -0.710299 3.978991 -0.000119 0.000000 0.000000000000 0.000000000000
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| 15 |
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1 3 3 -0.710299 3.978991 -0.000118 0.000000 0.000000000000 0.000000000000
|
| 16 |
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1 3 4 -0.710299 3.978991 1288.895966 0.000000 0.118955485665 0.000000000000
|
| 17 |
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1 3 5 -0.710299 3.978991 1288.895966 0.000000 0.118955485665 0.000000000000
|
| 18 |
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1 3 6 -0.710299 3.978991 1288.895966 0.000000 0.118955485665 0.000000000000
|
| 19 |
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1 4 1 -0.710299 8.668715 -0.000121 0.000000 0.000000000000 0.000000000000
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| 20 |
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1 4 2 -0.710299 8.668715 -0.000119 0.000000 0.000000000000 0.000000000000
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| 21 |
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1 4 3 -0.710299 8.668715 -0.000118 0.000000 0.000000000000 0.000000000000
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| 22 |
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1 4 4 -0.710299 8.668715 1288.895966 0.000000 0.193679158762 0.000000000000
|
| 23 |
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1 4 5 -0.710299 8.668715 1288.895966 0.000000 0.193679158762 0.000000000000
|
| 24 |
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1 4 6 -0.710299 8.668715 1288.895966 0.000000 0.193679158762 0.000000000000
|
| 25 |
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1 5 1 -0.710299 19.772822 -0.000121 0.000000 0.000000000000 0.000000000000
|
| 26 |
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1 5 2 -0.710299 19.772822 -0.000119 0.000000 0.000000000000 0.000000000000
|
| 27 |
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1 5 3 -0.710299 19.772822 -0.000118 0.000000 0.000000000000 0.000000000000
|
| 28 |
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1 5 4 -0.710299 19.772822 1288.895966 0.000000 0.020861700790 0.000000000000
|
| 29 |
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1 5 5 -0.710299 19.772822 1288.895966 0.000000 0.020861700790 0.000000000000
|
| 30 |
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1 5 6 -0.710299 19.772822 1288.895966 0.000000 0.020861700790 0.000000000000
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| 31 |
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1 6 1 -0.710299 26.330317 -0.000121 0.000000 0.000000000000 0.000000000000
|
| 32 |
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1 6 2 -0.710299 26.330317 -0.000119 0.000000 0.000000000000 0.000000000000
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| 33 |
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1 6 3 -0.710299 26.330317 -0.000118 0.000000 0.000000000000 0.000000000000
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| 34 |
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1 6 4 -0.710299 26.330317 1288.895966 0.000000 0.000000194604 0.000000000000
|
| 35 |
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1 6 5 -0.710299 26.330317 1288.895966 0.000000 0.000000194604 0.000000000000
|
| 36 |
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1 6 6 -0.710299 26.330317 1288.895966 0.000000 0.000000194604 0.000000000000
|
| 37 |
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1 7 1 -0.710299 26.941862 -0.000121 0.000000 0.000000000000 0.000000000000
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| 38 |
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1 7 2 -0.710299 26.941862 -0.000119 0.000000 0.000000000000 0.000000000000
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| 39 |
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| 40 |
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| 41 |
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1 7 5 -0.710299 26.941862 1288.895966 0.000000 0.041626302958 0.000000000000
|
| 42 |
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1 7 6 -0.710299 26.941862 1288.895966 0.000000 0.041626302958 0.000000000000
|
| 43 |
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| 44 |
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| 45 |
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|
| 47 |
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|
| 48 |
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| 49 |
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2 1 1 2.409725 -0.710299 -0.000121 0.000000 0.000000000000 0.000000000000
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| 50 |
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| 52 |
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|
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| 54 |
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| 55 |
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2 2 1 2.409725 2.409725 -0.000121 0.000000 0.000000000000 0.000000000000
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| 56 |
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2 2 2 2.409725 2.409725 -0.000119 0.000000 0.000000000000 0.000000000000
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| 57 |
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2 2 3 2.409725 2.409725 -0.000118 0.000000 0.000000000000 0.000000000000
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| 58 |
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2 2 4 2.409725 2.409725 1288.895966 0.000000 0.141117513196 0.000000000000
|
| 59 |
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2 2 5 2.409725 2.409725 1288.895966 0.000000 0.141117513196 0.000000000000
|
| 60 |
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2 2 6 2.409725 2.409725 1288.895966 0.000000 0.141117513196 0.000000000000
|
| 61 |
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2 3 1 2.409725 3.978991 -0.000121 0.000000 0.000000000000 0.000000000000
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| 62 |
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2 3 2 2.409725 3.978991 -0.000119 0.000000 0.000000000000 0.000000000000
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| 63 |
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2 3 3 2.409725 3.978991 -0.000118 0.000000 0.000000000000 0.000000000000
|
| 64 |
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2 3 4 2.409725 3.978991 1288.895966 0.000000 0.141308758298 0.000000000000
|
| 65 |
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2 3 5 2.409725 3.978991 1288.895966 0.000000 0.141308758298 0.000000000000
|
| 66 |
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2 3 6 2.409725 3.978991 1288.895966 0.000000 0.141308758298 0.000000000000
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8 8 6 28.379791 28.379791 1288.895966 0.000000 0.003466941398 0.000000000000
|
3_epc/displacements/out_dft/comparison_98_1.txt
ADDED
|
@@ -0,0 +1,384 @@
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8 4 6 27.398954 7.430773 1288.895966 0.000000 0.095800003677 0.000000000000
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8 5 2 27.398954 22.219793 -0.000119 0.000000 0.000000000000 0.000000000000
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8 5 3 27.398954 22.219793 -0.000118 0.000000 0.000000000000 0.000000000000
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8 5 4 27.398954 22.219793 1288.895966 0.000000 0.251965144016 0.000000000000
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| 365 |
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8 5 5 27.398954 22.219793 1288.895966 0.000000 0.251965144016 0.000000000000
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| 366 |
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8 5 6 27.398954 22.219793 1288.895966 0.000000 0.251965144016 0.000000000000
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| 367 |
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8 6 1 27.398954 23.451199 -0.000121 0.000000 0.000000000000 0.000000000000
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| 368 |
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8 6 2 27.398954 23.451199 -0.000119 0.000000 0.000000000000 0.000000000000
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| 369 |
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8 6 3 27.398954 23.451199 -0.000118 0.000000 0.000000000000 0.000000000000
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| 370 |
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8 6 4 27.398954 23.451199 1288.895966 0.000000 0.128346287463 0.000000000000
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| 371 |
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8 6 5 27.398954 23.451199 1288.895966 0.000000 0.128346287463 0.000000000000
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| 372 |
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8 6 6 27.398954 23.451199 1288.895966 0.000000 0.128346287463 0.000000000000
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| 373 |
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8 7 1 27.398954 27.146502 -0.000121 0.000000 0.000000000000 0.000000000000
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| 374 |
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8 7 2 27.398954 27.146502 -0.000119 0.000000 0.000000000000 0.000000000000
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| 375 |
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8 7 3 27.398954 27.146502 -0.000118 0.000000 0.000000000000 0.000000000000
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| 376 |
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8 7 4 27.398954 27.146502 1288.895966 0.000000 0.107857288670 0.000000000000
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| 377 |
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8 7 5 27.398954 27.146502 1288.895966 0.000000 0.107857288670 0.000000000000
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| 378 |
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8 7 6 27.398954 27.146502 1288.895966 0.000000 0.107857288670 0.000000000000
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| 379 |
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8 8 1 27.398954 27.398954 -0.000121 0.000000 0.000000000000 0.000000000000
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| 380 |
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8 8 2 27.398954 27.398954 -0.000119 0.000000 0.000000000000 0.000000000000
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| 381 |
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8 8 3 27.398954 27.398954 -0.000118 0.000000 0.000000000000 0.000000000000
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| 382 |
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8 8 4 27.398954 27.398954 1288.895966 0.000000 0.312877931867 0.000000000000
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| 383 |
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8 8 5 27.398954 27.398954 1288.895966 0.000000 0.312877931867 0.000000000000
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| 384 |
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8 8 6 27.398954 27.398954 1288.895966 0.000000 0.312877931867 0.000000000000
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