#------------------------------------------------------------------------------ #$Date: 2026-02-04 15:18:19 +0200 (Wed, 04 Feb 2026) $ #$Revision: 1377 $ #$URL: svn://localhost/testcod/hkl/4/00/41/4004109.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_4004109 loop_ _publ_author_name 'Morscher, Alexandra' 'Dyer, Matthew S.' 'Duff, Benjamin B.' 'Han, Guopeng' 'Gamon, Jacinthe' 'Daniels, Luke M.' 'Dang, Yun' 'Surta, T. Wesley' 'Robertson, Craig M.' 'Blanc, Fr\'ed\'eric' 'Claridge, John B.' 'Rosseinsky, Matthew J.' _publ_section_title ; Li6SiO4Cl2: A Hexagonal Argyrodite Based on Antiperovskite Layer Stacking ; _journal_issue 6 _journal_name_full 'Chemistry of Materials' _journal_page_first 2206 _journal_page_last 2217 _journal_paper_doi 10.1021/acs.chemmater.1c00157 _journal_volume 33 _journal_year 2021 _diffrn_radiation_probe x-ray _diffrn_radiation_wavelength 0.82655 _exptl_absorpt_coefficient_mu 17.39 _pd_block_id rebin_887501-505_MAC_001_summed_0001.xye _pd_calc_method Rietveld _pd_proc_2theta_range_inc 0.00200 _pd_proc_2theta_range_max 81.40000 _pd_proc_2theta_range_min 8.00000 _pd_proc_ls_prof_R_factor 2.95056 _pd_proc_ls_prof_wR_expected 1.63756 _pd_proc_ls_prof_wR_factor 4.11322 _refine_ls_goodness_of_fit_all 6.30914 _refine_ls_R_factor_all 2.95056 _cod_data_source_file cm1c00157_si_003_pxrd_rebin_887501-505_MAC_001_summed_0001.xye.cif _cod_data_source_block 887501-505_MAC_001_summed_0001.xye loop_ _pd_proc_point_id _pd_meas_2theta_scan _pd_proc_d_spacing 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4.38623 1923.02525(32) 1959.61698 1.00000 1407 10.81500 4.38542 1952.11950(32) 1960.04018 1.00000 1408 10.81700 4.38461 1962.50650(32) 1960.46199 1.00000 1409 10.81900 4.38380 1982.30300(33) 1960.88241 1.00000 1410 10.82100 4.38300 1944.88150(32) 1961.30145 1.00000 1411 10.82300 4.38219 1928.87575(32) 1961.71910 1.00000 1412 10.82500 4.38138 1919.83650(32) 1962.13535 1.00000 1413 10.82700 4.38057 1950.37950(33) 1962.55022 1.00000 1414 10.82900 4.37977 1934.64825(32) 1962.96369 1.00000 1415 10.83100 4.37896 1956.26475(32) 1963.37577 1.00000 1416 10.83300 4.37816 1962.65325(32) 1963.78645 1.00000 1417 10.83500 4.37735 1939.80850(32) 1964.19573 1.00000 1418 10.83700 4.37654 1942.42925(32) 1964.60362 1.00000 1419 10.83900 4.37574 1933.80725(32) 1965.01010 1.00000 1420 10.84100 4.37493 1950.33775(32) 1965.41518 1.00000 1421 10.84300 4.37413 1942.95850(32) 1965.81886 1.00000 1422 10.84500 4.37333 1926.78225(32) 1966.22113 1.00000 1423 10.84700 4.37252 1946.05300(32) 1966.62200 1.00000 1424 10.84900 4.37172 1964.61775(33) 1967.02146 1.00000 1425 10.85100 4.37091 1957.61050(32) 1967.41951 1.00000 1426 10.85300 4.37011 1971.10600(33) 1967.81615 1.00000 1427 10.85500 4.36931 1946.75525(32) 1968.21138 1.00000 1428 10.85700 4.36851 1929.72975(32) 1968.60519 1.00000 1429 10.85900 4.36770 1925.11425(32) 1968.99760 1.00000 1430 10.86100 4.36690 1958.35125(33) 1969.38858 1.00000 1431 10.86300 4.36610 1938.57900(32) 1969.77815 1.00000 1432 10.86500 4.36530 1938.53425(32) 1970.16631 1.00000 1433 10.86700 4.36450 1980.13250(33) 1970.55304 1.00000 1434 10.86900 4.36370 1921.35600(32) 1970.93835 1.00000 1435 10.87100 4.36290 1966.36475(32) 1971.32225 1.00000 1436 10.87300 4.36210 1953.29125(32) 1971.70472 1.00000 1437 10.87500 4.36130 1921.25625(32) 1972.08576 1.00000 1438 10.87700 4.36050 1971.05825(33) 1972.46539 1.00000 1439 10.87900 4.35970 1957.46675(33) 1972.84358 1.00000 1440 10.88100 4.35890 1971.58300(33) 1973.22035 1.00000 1441 10.88300 4.35810 1938.51150(32) 1973.59570 1.00000 1442 10.88500 4.35730 1917.18450(32) 1973.96961 1.00000 1443 10.88700 4.35650 1908.88925(32) 1974.34209 1.00000 1444 10.88900 4.35571 1978.15850(33) 1974.71315 1.00000 1445 10.89100 4.35491 1943.41850(32) 1975.08277 1.00000 1446 10.89300 4.35411 1967.66975(32) 1975.45096 1.00000 1447 10.89500 4.35331 1942.64725(32) 1975.81771 1.00000 1448 10.89700 4.35252 2008.96525(33) 1976.18303 1.00000 1449 10.89900 4.35172 1947.72475(32) 1976.54692 1.00000 1450 10.90100 4.35093 1939.24475(32) 1976.90937 1.00000 1451 10.90300 4.35013 1954.45925(32) 1977.27038 1.00000 1452 10.90500 4.34933 1957.33775(32) 1977.62995 1.00000 1453 10.90700 4.34854 1942.63150(32) 1977.98809 1.00000 1454 10.90900 4.34774 1946.96025(32) 1978.34478 1.00000 1455 10.91100 4.34695 1940.17450(32) 1978.70003 1.00000 1456 10.91300 4.34616 1996.13300(33) 1979.05385 1.00000 1457 10.91500 4.34536 1949.40125(32) 1979.40622 1.00000 1458 10.91700 4.34457 1957.69550(33) 1979.75714 1.00000 1459 10.91900 4.34378 1960.70775(32) 1980.10662 1.00000 1460 10.92100 4.34298 1944.82350(32) 1980.45466 1.00000 1461 10.92300 4.34219 1964.01075(32) 1980.80125 1.00000 1462 10.92500 4.34140 1948.41375(32) 1981.14639 1.00000 1463 10.92700 4.34060 1945.32000(32) 1981.49009 1.00000 1464 10.92900 4.33981 1954.24250(32) 1981.83234 1.00000 1465 10.93100 4.33902 1991.31150(33) 1982.17314 1.00000 1466 10.93300 4.33823 2002.77650(33) 1982.51249 1.00000 1467 10.93500 4.33744 1951.85325(32) 1982.85040 1.00000 1468 10.93700 4.33665 1931.48325(32) 1983.18685 1.00000 1469 10.93900 4.33586 1987.50800(33) 1983.52185 1.00000 1470 10.94100 4.33507 1988.09875(33) 1983.85539 1.00000 1471 10.94300 4.33428 2005.12250(33) 1984.18749 1.00000 1472 10.94500 4.33349 1987.56575(33) 1984.51813 1.00000 1473 10.94700 4.33270 1988.39150(33) 1984.84732 1.00000 1474 10.94900 4.33191 1954.39200(32) 1985.17505 1.00000 1475 10.95100 4.33112 1963.00425(33) 1985.50133 1.00000 1476 10.95300 4.33033 1919.63200(32) 1985.82615 1.00000 1477 10.95500 4.32954 1972.86775(33) 1986.14952 1.00000 1478 10.95700 4.32876 1965.41550(32) 1986.47143 1.00000 1479 10.95900 4.32797 1984.04075(33) 1986.79188 1.00000 1480 10.96100 4.32718 1986.03275(33) 1987.11088 1.00000 1481 10.96300 4.32639 1994.63400(33) 1987.42841 1.00000 1482 10.96500 4.32561 1973.16175(33) 1987.74449 1.00000 1483 10.96700 4.32482 1960.32400(32) 1988.05911 1.00000 1484 10.96900 4.32404 1976.87025(32) 1988.37226 1.00000 1485 10.97100 4.32325 1988.13625(33) 1988.68396 1.00000 1486 10.97300 4.32246 1978.04725(33) 1988.99420 1.00000 1487 10.97500 4.32168 1991.82200(33) 1989.30297 1.00000 1488 10.97700 4.32089 1984.12675(33) 1989.61029 1.00000 1489 10.97900 4.32011 1963.62725(32) 1989.91614 1.00000 1490 10.98100 4.31932 1940.72200(32) 1990.22053 1.00000 1491 10.98300 4.31854 1934.39850(32) 1990.52345 1.00000 1492 10.98500 4.31776 1953.82325(33) 1990.82491 1.00000 1493 10.98700 4.31697 1989.92775(33) 1991.12491 1.00000 1494 10.98900 4.31619 1988.31125(33) 1991.42345 1.00000 1495 10.99100 4.31541 1955.46550(32) 1991.72052 1.00000 1496 10.99300 4.31462 1974.19900(33) 1992.01612 1.00000 1497 10.99500 4.31384 1995.14600(33) 1992.31026 1.00000 1498 10.99700 4.31306 2002.23675(33) 1992.60293 1.00000 1499 10.99900 4.31228 1961.28475(32) 1992.89414 1.00000 1500 11.00100 4.31150 1982.97975(33) 1993.18388 1.00000 1501 11.00300 4.31071 2006.79925(33) 1993.47216 1.00000 1502 11.00500 4.30993 1954.23550(32) 1993.75896 1.00000 1503 11.00700 4.30915 1969.44850(33) 1994.04430 1.00000 1504 11.00900 4.30837 1979.42675(33) 1994.32818 1.00000 1505 11.01100 4.30759 1970.07825(33) 1994.61058 1.00000 1506 11.01300 4.30681 2026.53000(33) 1994.89152 1.00000 1507 11.01500 4.30603 1996.92875(33) 1995.17099 1.00000 1508 11.01700 4.30525 1977.46325(32) 1995.44899 1.00000 1509 11.01900 4.30447 1988.36050(33) 1995.72552 1.00000 1510 11.02100 4.30370 1965.00575(32) 1996.00058 1.00000 1511 11.02300 4.30292 2006.04750(33) 1996.27418 1.00000 1512 11.02500 4.30214 2002.76850(33) 1996.54630 1.00000 1513 11.02700 4.30136 1989.48350(33) 1996.81696 1.00000 1514 11.02900 4.30058 1990.17975(33) 1997.08614 1.00000 1515 11.03100 4.29981 2010.99300(33) 1997.35385 1.00000 1516 11.03300 4.29903 1984.16525(33) 1997.62010 1.00000 1517 11.03500 4.29825 1972.81475(33) 1997.88487 1.00000 1518 11.03700 4.29748 1986.32400(33) 1998.14818 1.00000 1519 11.03900 4.29670 1982.66550(33) 1998.41001 1.00000 1520 11.04100 4.29592 2042.77250(33) 1998.67037 1.00000 1521 11.04300 4.29515 1951.99700(32) 1998.92927 1.00000 1522 11.04500 4.29437 1962.58575(33) 1999.18669 1.00000 1523 11.04700 4.29360 1969.74725(32) 1999.44264 1.00000 1524 11.04900 4.29282 1988.30600(33) 1999.69711 1.00000 1525 11.05100 4.29205 1942.98675(32) 1999.95012 1.00000 1526 11.05300 4.29127 1981.40700(33) 2000.20166 1.00000 1527 11.05500 4.29050 2028.79725(33) 2000.45172 1.00000 1528 11.05700 4.28973 1975.43450(33) 2000.70032 1.00000 1529 11.05900 4.28895 1975.41025(33) 2000.94744 1.00000 1530 11.06100 4.28818 1965.52925(32) 2001.19309 1.00000 1531 11.06300 4.28741 1978.67800(33) 2001.43727 1.00000 1532 11.06500 4.28663 1997.16300(33) 2001.67997 1.00000 1533 11.06700 4.28586 2010.26800(33) 2001.92121 1.00000 1534 11.06900 4.28509 2009.92125(33) 2002.16097 1.00000 1535 11.07100 4.28432 2001.46775(33) 2002.39927 1.00000 1536 11.07300 4.28355 2011.60750(33) 2002.63609 1.00000 1537 11.07500 4.28278 1979.20325(33) 2002.87144 1.00000 1538 11.07700 4.28201 2017.56450(33) 2003.10532 1.00000 1539 11.07900 4.28123 2005.34900(33) 2003.33772 1.00000 1540 11.08100 4.28046 2049.99500(33) 2003.56866 1.00000 1541 11.08300 4.27969 2019.42475(33) 2003.79812 1.00000 1542 11.08500 4.27892 1956.01450(32) 2004.02611 1.00000 1543 11.08700 4.27816 2024.62900(33) 2004.25263 1.00000 1544 11.08900 4.27739 2023.84625(33) 2004.47768 1.00000 1545 11.09100 4.27662 2010.01775(33) 2004.70126 1.00000 1546 11.09300 4.27585 1952.56850(32) 2004.92337 1.00000 1547 11.09500 4.27508 1993.09850(33) 2005.14400 1.00000 1548 11.09700 4.27431 2028.17475(33) 2005.36317 1.00000 1549 11.09900 4.27354 2001.88600(33) 2005.58087 1.00000 1550 11.10100 4.27278 2014.98550(33) 2005.79709 1.00000 1551 11.10300 4.27201 2021.51775(33) 2006.01184 1.00000 1552 11.10500 4.27124 2047.72100(33) 2006.22513 1.00000 1553 11.10700 4.27048 2032.99975(33) 2006.43694 1.00000 1554 11.10900 4.26971 1982.32250(33) 2006.64728 1.00000 1555 11.11100 4.26894 1945.53050(32) 2006.85616 1.00000 1556 11.11300 4.26818 1989.08175(33) 2007.06356 1.00000 1557 11.11500 4.26741 1995.76950(33) 2007.26949 1.00000 1558 11.11700 4.26665 1978.29750(33) 2007.47396 1.00000 1559 11.11900 4.26588 1985.40075(33) 2007.67696 1.00000 1560 11.12100 4.26512 1976.98900(33) 2007.87848 1.00000 1561 11.12300 4.26435 2025.53600(33) 2008.07854 1.00000 1562 11.12500 4.26359 2013.93325(33) 2008.27713 1.00000 1563 11.12700 4.26282 1994.87075(33) 2008.47425 1.00000 1564 11.12900 4.26206 2026.24175(33) 2008.66990 1.00000 1565 11.13100 4.26130 2014.79775(33) 2008.86409 1.00000 1566 11.13300 4.26053 1977.09900(33) 2009.05681 1.00000 1567 11.13500 4.25977 2019.67250(33) 2009.24806 1.00000 1568 11.13700 4.25901 1986.05750(33) 2009.43784 1.00000 1569 11.13900 4.25825 2000.10200(33) 2009.62616 1.00000 1570 11.14100 4.25748 2011.76950(33) 2009.81301 1.00000 1571 11.14300 4.25672 1992.32525(33) 2009.99839 1.00000 1572 11.14500 4.25596 2023.09075(33) 2010.18231 1.00000 1573 11.14700 4.25520 2010.28800(33) 2010.36476 1.00000 1574 11.14900 4.25444 2012.45875(33) 2010.54575 1.00000 1575 11.15100 4.25368 2038.57050(33) 2010.72527 1.00000 1576 11.15300 4.25292 2017.22875(33) 2010.90333 1.00000 1577 11.15500 4.25216 2049.81500(33) 2011.07992 1.00000 1578 11.15700 4.25140 2039.72975(33) 2011.25505 1.00000 1579 11.15900 4.25064 2007.97450(33) 2011.42871 1.00000 1580 11.16100 4.24988 1982.23175(33) 2011.60091 1.00000 1581 11.16300 4.24912 1952.22500(32) 2011.77165 1.00000 1582 11.16500 4.24836 2038.16850(33) 2011.94093 1.00000 1583 11.16700 4.24760 1997.32425(33) 2012.10874 1.00000 1584 11.16900 4.24684 1991.38275(33) 2012.27509 1.00000 1585 11.17100 4.24609 2022.42575(33) 2012.43998 1.00000 1586 11.17300 4.24533 2002.58825(33) 2012.60341 1.00000 1587 11.17500 4.24457 1989.29775(33) 2012.76538 1.00000 1588 11.17700 4.24381 1999.36500(33) 2012.92588 1.00000 1589 11.17900 4.24306 2023.56850(33) 2013.08493 1.00000 1590 11.18100 4.24230 2038.13450(33) 2013.24252 1.00000 1591 11.18300 4.24154 1996.54725(33) 2013.39865 1.00000 1592 11.18500 4.24079 2005.40500(33) 2013.55332 1.00000 1593 11.18700 4.24003 1989.78525(33) 2013.70653 1.00000 1594 11.18900 4.23928 2057.20000(33) 2013.85828 1.00000 1595 11.19100 4.23852 2027.43475(33) 2014.00858 1.00000 1596 11.19300 4.23777 2021.60300(33) 2014.15742 1.00000 1597 11.19500 4.23701 2045.42325(33) 2014.30480 1.00000 1598 11.19700 4.23626 2043.48475(33) 2014.45073 1.00000 1599 11.19900 4.23550 2027.74325(33) 2014.59520 1.00000 1600 11.20100 4.23475 2001.42175(33) 2014.73821 1.00000 1601 11.20300 4.23400 1973.74350(33) 2014.87978 1.00000 1602 11.20500 4.23324 2039.56600(33) 2015.01988 1.00000 1603 11.20700 4.23249 2020.03450(33) 2015.15854 1.00000 1604 11.20900 4.23174 2015.37050(33) 2015.29574 1.00000 1605 11.21100 4.23099 1988.99050(33) 2015.43149 1.00000 1606 11.21300 4.23023 2008.03850(33) 2015.56578 1.00000 1607 11.21500 4.22948 1986.64200(33) 2015.69863 1.00000 1608 11.21700 4.22873 2000.67975(33) 2015.83002 1.00000 1609 11.21900 4.22798 2050.62200(33) 2015.95996 1.00000 1610 11.22100 4.22723 2039.83100(33) 2016.08846 1.00000 1611 11.22300 4.22648 2006.40025(33) 2016.21550 1.00000 1612 11.22500 4.22573 2044.91225(33) 2016.34109 1.00000 1613 11.22700 4.22497 2045.72100(33) 2016.46524 1.00000 1614 11.22900 4.22422 2047.78450(33) 2016.58794 1.00000 1615 11.23100 4.22347 2028.44850(33) 2016.70919 1.00000 1616 11.23300 4.22273 2031.84500(33) 2016.82900 1.00000 1617 11.23500 4.22198 2005.45200(33) 2016.94735 1.00000 1618 11.23700 4.22123 2012.21125(33) 2017.06427 1.00000 1619 11.23900 4.22048 2013.40250(33) 2017.17974 1.00000 1620 11.24100 4.21973 2037.02200(33) 2017.29376 1.00000 1621 11.24300 4.21898 2037.19025(33) 2017.40634 1.00000 1622 11.24500 4.21823 2014.24950(33) 2017.51748 1.00000 1623 11.24700 4.21749 2035.25600(33) 2017.62718 1.00000 1624 11.24900 4.21674 2038.69000(33) 2017.73543 1.00000 1625 11.25100 4.21599 2050.57925(33) 2017.84225 1.00000 1626 11.25300 4.21524 2076.56075(34) 2017.94762 1.00000 1627 11.25500 4.21450 2050.79500(33) 2018.05155 1.00000 1628 11.25700 4.21375 2036.30150(33) 2018.15405 1.00000 1629 11.25900 4.21301 2094.60950(33) 2018.25510 1.00000 1630 11.26100 4.21226 2038.92200(33) 2018.35472 1.00000 1631 11.26300 4.21151 2032.07825(33) 2018.45290 1.00000 1632 11.26500 4.21077 2069.37100(33) 2018.54964 1.00000 1633 11.26700 4.21002 2055.15100(33) 2018.64495 1.00000 1634 11.26900 4.20928 2032.60150(33) 2018.73883 1.00000 1635 11.27100 4.20853 2045.30600(33) 2018.83126 1.00000 1636 11.27300 4.20779 2022.32650(33) 2018.92227 1.00000 1637 11.27500 4.20705 2038.11800(33) 2019.01184 1.00000 1638 11.27700 4.20630 2044.62025(33) 2019.09998 1.00000 1639 11.27900 4.20556 2009.56525(33) 2019.18669 1.00000 1640 11.28100 4.20482 2046.86475(33) 2019.27197 1.00000 1641 11.28300 4.20407 2032.39625(33) 2019.35581 1.00000 1642 11.28500 4.20333 2039.47525(33) 2019.43823 1.00000 1643 11.28700 4.20259 2063.71775(33) 2019.51922 1.00000 1644 11.28900 4.20185 2039.10900(33) 2019.59878 1.00000 1645 11.29100 4.20110 2033.04850(33) 2019.67692 1.00000 1646 11.29300 4.20036 2061.00900(33) 2019.75362 1.00000 1647 11.29500 4.19962 2081.83075(33) 2019.82891 1.00000 1648 11.29700 4.19888 2089.62650(34) 2019.90276 1.00000 1649 11.29900 4.19814 2056.41825(33) 2019.97520 1.00000 1650 11.30100 4.19740 2049.19825(33) 2020.04621 1.00000 1651 11.30300 4.19666 2022.23425(33) 2020.11579 1.00000 1652 11.30500 4.19592 2076.99275(34) 2020.18396 1.00000 1653 11.30700 4.19518 2086.17825(33) 2020.25070 1.00000 1654 11.30900 4.19444 2052.72600(33) 2020.31603 1.00000 1655 11.31100 4.19370 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2025.85625(33) 1962.26027 1.00000 2012 12.02500 3.94553 2039.70500(33) 1961.87895 1.00000 2013 12.02700 3.94487 2054.17800(33) 1961.49780 1.00000 2014 12.02900 3.94422 2031.80500(33) 1961.11676 1.00000 2015 12.03100 3.94357 2008.36950(33) 1960.73575 1.00000 2016 12.03300 3.94291 2016.20500(33) 1960.35472 1.00000 2017 12.03500 3.94226 2034.46000(33) 1959.97361 1.00000 2018 12.03700 3.94161 2040.66725(33) 1959.59238 1.00000 2019 12.03900 3.94096 2056.35950(33) 1959.21097 1.00000 2020 12.04100 3.94030 2033.97975(33) 1958.82935 1.00000 2021 12.04300 3.93965 2100.61900(34) 1958.44747 1.00000 2022 12.04500 3.93900 2068.37225(33) 1958.06531 1.00000 2023 12.04700 3.93835 2078.99675(33) 1957.68282 1.00000 2024 12.04900 3.93770 2071.66225(33) 1957.29998 1.00000 2025 12.05100 3.93705 2043.04300(33) 1956.91676 1.00000 2026 12.05300 3.93640 2040.13550(33) 1956.53313 1.00000 2027 12.05500 3.93574 2108.43125(34) 1956.14908 1.00000 2028 12.05700 3.93509 2077.26750(33) 1955.76456 1.00000 2029 12.05900 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548.02675(17) 544.60800 1.00000 36583 81.16700 0.63527 550.70425(17) 544.77241 1.00000 36584 81.16900 0.63525 535.31625(17) 544.94410 1.00000 36585 81.17100 0.63524 549.06175(17) 545.11704 1.00000 36586 81.17300 0.63523 562.77325(17) 545.28402 1.00000 36587 81.17500 0.63521 575.75575(17) 545.43691 1.00000 36588 81.17700 0.63520 551.24100(17) 545.56715 1.00000 36589 81.17900 0.63519 551.05950(17) 545.66659 1.00000 36590 81.18100 0.63518 525.00600(17) 545.72838 1.00000 36591 81.18300 0.63516 565.66300(17) 545.74807 1.00000 36592 81.18500 0.63515 554.47700(17) 545.72433 1.00000 36593 81.18700 0.63514 589.68725(18) 545.65943 1.00000 36594 81.18900 0.63512 554.91500(17) 545.55906 1.00000 36595 81.19100 0.63511 532.59725(17) 545.43161 1.00000 36596 81.19300 0.63510 516.55800(17) 545.28714 1.00000 36597 81.19500 0.63509 552.55100(17) 545.13612 1.00000 36598 81.19700 0.63507 526.36700(17) 544.98842 1.00000 36599 81.19900 0.63506 540.46675(17) 544.85255 1.00000 36600 81.20100 0.63505 547.89375(17) 544.73519 1.00000 36601 81.20300 0.63503 575.71925(17) 544.64103 1.00000 36602 81.20500 0.63502 560.33225(17) 544.57266 1.00000 36603 81.20700 0.63501 539.85025(17) 544.53058 1.00000 36604 81.20900 0.63499 552.36600(17) 544.51335 1.00000 36605 81.21100 0.63498 554.71900(17) 544.51662 1.00000 36606 81.21300 0.63497 579.15825(18) 544.53774 1.00000 36607 81.21500 0.63496 568.94175(18) 544.56962 1.00000 36608 81.21700 0.63494 529.88075(17) 544.60581 1.00000 36609 81.21900 0.63493 542.98550(17) 544.63995 1.00000 36610 81.22100 0.63492 551.77475(17) 544.66633 1.00000 36611 81.22300 0.63490 511.85975(17) 544.68001 1.00000 36612 81.22500 0.63489 520.11600(17) 544.67670 1.00000 36613 81.22700 0.63488 543.33750(17) 544.65229 1.00000 36614 81.22900 0.63487 545.79375(17) 544.60243 1.00000 36615 81.23100 0.63485 562.13150(17) 544.52245 1.00000 36616 81.23300 0.63484 561.76400(17) 544.40781 1.00000 36617 81.23500 0.63483 534.81900(17) 544.25442 1.00000 36618 81.23700 0.63481 549.86450(17) 544.06119 1.00000 36619 81.23900 0.63480 539.65000(17) 543.82860 1.00000 36620 81.24100 0.63479 550.50775(17) 543.56044 1.00000 36621 81.24300 0.63477 528.20325(17) 543.26300 1.00000 36622 81.24500 0.63476 545.19175(17) 542.94425 1.00000 36623 81.24700 0.63475 543.07725(17) 542.61271 1.00000 36624 81.24900 0.63474 545.74200(17) 542.27655 1.00000 36625 81.25100 0.63472 538.37800(17) 541.94293 1.00000 36626 81.25300 0.63471 543.31875(17) 541.61772 1.00000 36627 81.25500 0.63470 542.91625(17) 541.30543 1.00000 36628 81.25700 0.63468 549.51750(17) 541.00930 1.00000 36629 81.25900 0.63467 542.35225(17) 540.73154 1.00000 36630 81.26100 0.63466 539.66975(17) 540.47344 1.00000 36631 81.26300 0.63465 511.48975(17) 540.23558 1.00000 36632 81.26500 0.63463 531.26100(17) 540.01799 1.00000 36633 81.26700 0.63462 545.86725(17) 539.82024 1.00000 36634 81.26900 0.63461 543.63775(17) 539.64156 1.00000 36635 81.27100 0.63459 536.03450(17) 539.48094 1.00000 36636 81.27300 0.63458 523.81325(17) 539.33717 1.00000 36637 81.27500 0.63457 528.41025(17) 539.20894 1.00000 36638 81.27700 0.63456 551.77675(17) 539.09489 1.00000 36639 81.27900 0.63454 531.19725(17) 538.99366 1.00000 36640 81.28100 0.63453 521.53675(17) 538.90392 1.00000 36641 81.28300 0.63452 531.54675(17) 538.82442 1.00000 36642 81.28500 0.63450 525.52575(17) 538.75397 1.00000 36643 81.28700 0.63449 505.93100(16) 538.69153 1.00000 36644 81.28900 0.63448 530.42725(17) 538.63614 1.00000 36645 81.29100 0.63447 507.79450(16) 538.58698 1.00000 36646 81.29300 0.63445 527.43850(17) 538.54316 1.00000 36647 81.29500 0.63444 543.41550(17) 538.50442 1.00000 36648 81.29700 0.63443 555.34500(17) 538.47007 1.00000 36649 81.29900 0.63441 540.63600(17) 538.43969 1.00000 36650 81.30100 0.63440 524.84450(17) 538.41294 1.00000 36651 81.30300 0.63439 539.81375(17) 538.38954 1.00000 36652 81.30500 0.63437 547.53550(17) 538.36926 1.00000 36653 81.30700 0.63436 538.63100(17) 538.35193 1.00000 36654 81.30900 0.63435 555.60025(17) 538.33717 1.00000 36655 81.31100 0.63434 506.11700(16) 538.32541 1.00000 36656 81.31300 0.63432 526.53550(17) 538.31632 1.00000 36657 81.31500 0.63431 532.86575(17) 538.30983 1.00000 36658 81.31700 0.63430 509.78475(17) 538.30594 1.00000 36659 81.31900 0.63428 541.43875(17) 538.30463 1.00000 36660 81.32100 0.63427 521.92625(17) 538.30592 1.00000 36661 81.32300 0.63426 527.23275(17) 538.30983 1.00000 36662 81.32500 0.63425 515.18600(17) 538.31641 1.00000 36663 81.32700 0.63423 544.32075(17) 538.32572 1.00000 36664 81.32900 0.63422 528.04750(17) 538.33786 1.00000 36665 81.33100 0.63421 529.21375(17) 538.35293 1.00000 36666 81.33300 0.63419 535.76750(17) 538.37108 1.00000 36667 81.33500 0.63418 535.77225(17) 538.39248 1.00000 36668 81.33700 0.63417 523.98350(17) 538.41736 1.00000 36669 81.33900 0.63416 531.76700(17) 538.44600 1.00000 36670 81.34100 0.63414 521.03875(17) 538.47873 1.00000 36671 81.34300 0.63413 526.21150(17) 538.51598 1.00000 36672 81.34500 0.63412 534.91750(17) 538.55822 1.00000 36673 81.34700 0.63410 547.93200(17) 538.60612 1.00000 36674 81.34900 0.63409 534.26900(17) 538.65989 1.00000 36675 81.35100 0.63408 544.36350(17) 538.72144 1.00000 36676 81.35300 0.63407 522.38600(17) 538.79057 1.00000 36677 81.35500 0.63405 551.62225(17) 538.86958 1.00000 36678 81.35700 0.63404 543.00325(17) 538.94735 1.00000 36679 81.35900 0.63403 531.87425(17) 539.04971 1.00000 36680 81.36100 0.63401 543.87300(17) 539.16546 1.00000 36681 81.36300 0.63400 527.56050(17) 539.29628 1.00000 36682 81.36500 0.63399 531.86350(17) 539.43067 1.00000 36683 81.36700 0.63398 549.13200(17) 539.59963 1.00000 36684 81.36900 0.63396 534.40250(17) 539.78990 1.00000 36685 81.37100 0.63395 523.17875(17) 540.00328 1.00000 36686 81.37300 0.63394 531.89700(17) 540.24141 1.00000 36687 81.37500 0.63392 538.84525(17) 540.50572 1.00000 36688 81.37700 0.63391 538.85325(17) 540.79727 1.00000 36689 81.37900 0.63390 556.43425(17) 541.11668 1.00000 36690 81.38100 0.63389 537.54000(17) 541.46401 1.00000 36691 81.38300 0.63387 521.37225(17) 541.83861 1.00000 36692 81.38500 0.63386 521.50050(17) 542.23891 1.00000 36693 81.38700 0.63385 547.47625(17) 542.66225 1.00000 36694 81.38900 0.63383 546.35075(17) 543.10460 1.00000 36695 81.39100 0.63382 511.81575(17) 543.56024 1.00000 36696 81.39300 0.63381 528.86525(17) 544.02059 1.00000 36697 81.39500 0.63380 544.21150(17) 544.46313 1.00000 36698 81.39700 0.63378 535.47600(17) 544.90660 1.00000 36699 81.39900 0.63377 544.20350(17) 545.32368 1.00000 36700 81.40100 0.63376 541.22150(17) 545.70294 1.00000 loop_ _pd_phase_id _pd_phase_block_id _pd_phase_mass_% 1 phase_1_Pna21 95.73 loop_ _refln_index_h _refln_index_k _refln_index_l _pd_refln_phase_id _refln_d_spacing _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_include_status 2 0 0 1 5.27157 5.55848 5.65291 6979.70441 o 1 1 0 1 5.26492 10.60005 10.37085 726.58227 o 0 1 1 1 5.18758 0.00717 0.00838 336.24707 o 0 0 2 1 4.98012 2.67209 2.62713 4569.08557 o 2 0 1 1 4.65924 1.67139 1.78814 2128.98649 o 1 1 1 1 4.65465 2.28361 2.38526 4330.19545 o 2 1 0 1 3.98206 0.13936 0.13864 1305.07921 o 2 1 1 1 3.69751 0.21836 0.21479 28.61783 o 2 0 2 1 3.62013 29.98629 30.04637 44365.94798 o 1 1 2 1 3.61797 51.96143 52.38044 37349.62372 o 2 1 2 1 3.11009 0.23621 0.22267 1478.56791 o 3 1 0 1 3.04226 98.70715 98.99900 8756.31104 o 0 2 0 1 3.03843 48.80852 48.65429 13929.37966 o 1 2 0 1 2.91960 0.87696 0.85190 2927.06803 o 0 1 3 1 2.91359 0.98902 0.93122 6760.11955 o 3 1 1 1 2.90957 0.04577 0.04838 614.35109 o 2 0 3 1 2.80934 45.92909 45.72282 46672.90223 o 1 1 3 1 2.80833 94.39908 94.34101 48329.61271 o 1 2 1 1 2.80172 1.40627 1.28601 19563.44749 o 4 0 0 1 2.63579 0.01360 0.03155 5476.92541 o 2 2 0 1 2.63246 0.60068 0.69390 23383.63878 o 3 1 2 1 2.59617 95.02273 92.22638 40443.71306 o 0 2 2 1 2.59379 44.43702 44.05207 3399.95283 o 2 1 3 1 2.55002 1.19174 1.02481 26828.13883 o 4 0 1 1 2.54808 43.84543 41.93266 7929.26695 o 2 2 1 1 2.54507 95.14503 91.33328 40104.39916 o 1 2 2 1 2.51869 0.18676 0.18243 1124.63706 o 0 0 4 1 2.49006 40.52789 38.27724 59615.96058 o 4 1 0 1 2.41812 0.29288 0.29487 2518.49773 o 4 1 1 1 2.34986 4.26475 3.88397 37018.39688 o 4 0 2 1 2.32962 18.14743 17.66367 40634.03396 o 2 2 2 1 2.32732 31.54435 31.09236 38999.51998 o 3 2 0 1 2.29849 0.18644 0.16967 4431.41638 o 2 0 4 1 2.25152 13.37220 12.54280 85821.43053 o 1 1 4 1 2.25100 17.14295 16.62483 23566.68070 o 3 1 3 1 2.24300 0.06608 0.05778 1531.33699 o 3 2 1 1 2.23963 1.38972 1.28116 16380.61141 o 1 2 3 1 2.19246 1.07077 0.96071 11949.16185 o 4 1 2 1 2.17526 0.04950 0.03895 3487.53924 o 2 1 4 1 2.11126 0.19340 0.19744 1570.29290 o 3 2 2 1 2.08694 0.12990 0.11166 7048.34758 o 4 0 3 1 2.06434 2.58006 3.01919 40905.33765 o 2 2 3 1 2.06274 4.18931 5.03761 74197.03530 o 5 1 0 1 1.99211 0.20109 0.29024 17237.58428 o 4 2 0 1 1.99103 0.00074 0.01580 4713.99847 o 1 3 0 1 1.98924 0.09900 0.14158 10783.75241 o 0 3 1 1 1.98499 1.91449 1.71449 36748.22483 o 4 1 3 1 1.95464 0.06611 0.05199 4342.49463 o 5 1 1 1 1.95342 0.30331 0.34376 10295.26390 o 4 2 1 1 1.95240 0.22738 0.20614 10772.18500 o 1 3 1 1 1.95071 0.31794 0.41123 21518.50034 o 3 1 4 1 1.92691 1.69917 1.79892 30545.87140 o 0 2 4 1 1.92593 2.01787 1.85519 25830.48018 o 1 2 4 1 1.89458 0.12759 0.10147 7574.94683 o 0 1 5 1 1.89294 1.45020 1.36107 20547.82413 o 2 3 0 1 1.89083 0.02485 0.04653 6722.87353 o 3 2 3 1 1.88981 1.40564 1.28243 24211.94842 o 2 0 5 1 1.86344 14.59626 15.23854 1302.47273 o 1 1 5 1 1.86315 28.26512 29.87240 46931.30394 o 2 3 1 1 1.85765 0.36704 0.32422 10934.28948 o 5 1 2 1 1.84962 20.17132 19.64093 58839.09827 o 4 2 2 1 1.84876 21.40339 20.16560 138706.66120 o 1 3 2 1 1.84732 21.55077 20.87066 10974.99238 o 4 0 4 1 1.81007 2.69212 2.33199 28820.92792 o 2 2 4 1 1.80899 7.15369 6.22845 44050.85110 o 2 1 5 1 1.78156 0.30570 0.25091 15871.89439 o 2 3 2 1 1.76771 0.34053 0.30837 4292.93241 o 6 0 0 1 1.75719 32.21671 30.89048 54090.19336 o 3 3 0 1 1.75497 58.19109 56.81094 9791.13066 o 4 1 4 1 1.73475 0.01636 0.01323 915.25319 o 5 2 0 1 1.73234 0.31010 0.26682 7890.90566 o 6 0 1 1 1.73047 4.89969 4.31415 75873.92434 o 0 3 3 1 1.72919 0.25875 0.30741 20330.44947 o 3 3 1 1 1.72835 11.31309 10.22277 115739.39084 o 5 1 3 1 1.70821 58.24037 56.67956 15950.85022 o 4 2 3 1 1.70753 62.36388 60.71488 56039.20754 o 5 2 1 1 1.70671 0.65446 0.52881 35620.95820 o 1 3 3 1 1.70639 61.50785 60.35462 34579.55050 o 3 2 4 1 1.68895 0.34603 0.31393 8320.17456 o 6 1 0 1 1.68804 0.16454 0.15592 3167.82063 o 3 1 5 1 1.66656 0.09273 0.08142 2772.89683 o 6 1 1 1 1.66430 0.06033 0.04574 3872.82909 o 0 0 6 1 1.66004 24.44844 22.45098 141124.08736 o 6 0 2 1 1.65707 24.53808 23.43466 19665.49134 o 3 3 2 1 1.65521 57.49746 55.30167 141241.14227 o 1 2 5 1 1.64552 1.32711 1.10733 44272.38097 o 2 3 3 1 1.64306 1.74554 1.50484 52105.62618 o 5 2 2 1 1.63617 0.44026 0.39184 13493.16397 o 4 3 0 1 1.60612 0.00328 0.00077 836.90148 o 6 1 2 1 1.59870 0.58662 0.51569 25113.02345 o 4 0 5 1 1.58923 56.63174 52.24556 111641.23581 o 2 2 5 1 1.58850 102.56217 94.40398 108959.95667 o 4 3 1 1 1.58563 0.12046 0.08938 5162.72834 o 2 0 6 1 1.58339 11.76696 10.34709 144106.79564 o 1 1 6 1 1.58321 19.29687 17.86811 27576.35976 o 5 1 4 1 1.55556 2.53793 2.58982 41622.60229 o 4 2 4 1 1.55504 4.04416 3.46679 105051.14364 o 1 3 4 1 1.55419 2.07320 2.13688 34047.40255 o 6 0 3 1 1.55308 2.90917 2.57612 59162.43110 o 3 3 3 1 1.55155 4.30250 3.46059 129598.73607 o 4 1 5 1 1.53752 5.50790 4.29015 153486.32355 o 5 2 3 1 1.53584 0.24899 0.20242 12460.05288 o 2 1 6 1 1.53223 0.36544 0.30292 17609.21553 o 4 3 2 1 1.52859 0.39646 0.42917 10341.46722 o 6 2 0 1 1.52113 143.15425 128.86229 276188.22972 o 0 4 0 1 1.51921 69.74663 62.12557 152570.05978 o 2 3 4 1 1.50588 0.57303 0.46438 25120.69132 o 3 2 5 1 1.50536 2.54560 2.20771 54659.39652 o 6 1 3 1 1.50472 1.70494 1.52075 29771.17145 o 6 2 1 1 1.50370 1.20971 1.07083 30594.75607 o 1 4 0 1 1.50368 0.89868 0.84284 7919.73885 o 1 4 1 1 1.48684 0.05641 0.02778 8962.92250 o 7 1 0 1 1.46193 3.70370 2.77498 139795.54067 o 5 3 0 1 1.46079 3.03144 2.13265 129596.92662 o 2 4 0 1 1.45980 4.09369 2.70318 195550.09540 o 3 1 6 1 1.45722 21.28418 18.71395 17325.26444 o 0 2 6 1 1.45680 18.53055 15.52275 155422.34313 o 6 2 2 1 1.45478 12.08607 8.70226 244142.35268 o 0 4 2 1 1.45311 5.90502 4.23740 168439.96100 o 7 1 1 1 1.44643 2.54327 2.55722 32118.95062 o 4 3 3 1 1.44582 0.24495 0.14880 25950.91393 o 5 3 1 1 1.44533 3.17946 3.07546 13119.84177 o 2 4 1 1 1.44437 3.16340 3.19660 29580.30390 o 1 2 6 1 1.44308 0.01065 0.01288 669.60279 o 1 4 2 1 1.43950 1.41460 1.23288 33229.24281 o 6 0 4 1 1.43570 4.25886 3.51279 95838.91961 o 3 3 4 1 1.43449 5.21957 4.67334 52724.37452 o 5 2 4 1 1.42205 0.07605 0.05384 7182.94068 o 0 3 5 1 1.42031 0.89439 0.61938 61829.95421 o 5 1 5 1 1.40861 9.69830 10.85198 124242.03162 o 4 2 5 1 1.40823 9.68643 10.97339 160535.79885 o 1 3 5 1 1.40760 9.55207 10.61558 148812.49927 o 4 0 6 1 1.40467 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