jid stringlengths 7 12 | formula stringlengths 1 19 ⌀ | spg_number int64 1 230 | spg_symbol stringclasses 213
values | dimensionality float64 | nat int64 1 140 | density float64 0 24.3 | crys stringclasses 7
values | typ stringclasses 1
value | formation_energy_peratom float64 -4.42 5.36 | ehull float64 0 6.25 | optb88vdw_bandgap float64 0 18.2 | mbj_bandgap float64 0 32.6 ⌀ | hse_gap float64 0 7.4 ⌀ | epsx float64 0.01 399 ⌀ | epsy float64 0.01 399 ⌀ | epsz float64 0 400 ⌀ | mepsx float64 0.27 400 ⌀ | mepsy float64 0.07 400 ⌀ | mepsz float64 0.16 399 ⌀ | dfpt_piezo_max_dielectric float64 1.57 1.18k ⌀ | dfpt_piezo_max_dielectric_electronic float64 1.55 170k ⌀ | dfpt_piezo_max_dielectric_ionic float64 0 4.64M ⌀ | max_ir_mode float64 0 4.29k ⌀ | min_ir_mode float64 -1,424.32 975 ⌀ | reference stringlengths 1 21 | xml_data_link stringlengths 99 109 | raw_files stringlengths 2 667 | eps_avg float64 0.02 399 ⌀ | eps_max float64 0.02 400 ⌀ | eps_min float64 0 399 ⌀ | meps_avg float64 0.33 399 ⌀ | meps_max float64 0.33 400 ⌀ | meps_min float64 0.07 399 ⌀ | bandgap_best float64 0 32.6 | bandgap_source stringclasses 3
values |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
JVASP-90856 | TiCuSiAs | 129 | P4/nmm | null | 8 | 5.956 | tetragonal | bulk | -0.42762 | 0.0423 | 0 | null | null | 76.23 | 76.23 | 54.0402 | null | null | null | null | null | null | null | null | mp-1080455 | <a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-90856.xml target='_blank' >JVASP-90856</a> | [] | 68.8334 | 76.23 | 54.0402 | null | null | null | 0 | optb88vdw |
JVASP-86097 | DyB6 | 221 | Pm-3m | null | 7 | 5.522 | cubic | bulk | -0.41596 | 0.0456 | 0 | null | null | 140.9742 | 140.9742 | 140.9742 | null | null | null | null | null | null | null | null | mp-568319 | <a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-86097.xml target='_blank' >JVASP-86097</a> | ['OPT-LOPTICS,JVASP-86097.zip,https://ndownloader.figshare.com/files/25258037', 'OPT-Bandst,JVASP-86097.zip,https://ndownloader.figshare.com/files/24011081', 'DFT-SCF,JVASP-86097.zip,https://ndownloader.figshare.com/files/23566679'] | 140.9742 | 140.9742 | 140.9742 | null | null | null | 0 | optb88vdw |
JVASP-64906 | Be2OsRu | 119 | I-4m2 | null | 4 | 10.96 | tetragonal | bulk | 0.04847 | 0.3183 | 0 | null | null | 215.4488 | 215.4488 | 159.4368 | null | null | null | null | null | null | null | null | auid-3eaf68dd483bf4f4 | <a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64906.xml target='_blank' >JVASP-64906</a> | ['OPT-LOPTICS,JVASP-64906.zip,https://ndownloader.figshare.com/files/24863975', 'OPT-Bandst,JVASP-64906.zip,https://ndownloader.figshare.com/files/23975597', 'DFT-SCF,JVASP-64906.zip,https://ndownloader.figshare.com/files/23489243'] | 196.778133 | 215.4488 | 159.4368 | null | null | null | 0 | optb88vdw |
JVASP-98225 | KBi | 14 | P2_1/c | null | 32 | 5.145 | monoclinic | bulk | -0.4414 | 0 | 0.472 | null | null | null | null | null | null | null | null | null | null | null | null | null | mp-31104 | <a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-98225.xml target='_blank' >JVASP-98225</a> | [] | null | null | null | null | null | null | 0.472 | optb88vdw |
JVASP-10 | VSe2 | 164 | P-3m1 | null | 3 | 5.718 | trigonal | bulk | -0.71026 | 0.0156 | 0 | 0 | null | 47.029 | 47.029 | 28.1625 | 79.071 | 78.7247 | 18.006 | 54.202007 | 44.924312 | 9.277695 | 342.84 | 204.14 | mp-694 | <a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-10.xml target='_blank' >JVASP-10</a> | ['FD-ELAST,JVASP-10.zip,https://ndownloader.figshare.com/files/22974773', 'DFPT,JVASP-10.zip,https://ndownloader.figshare.com/files/22941365', 'OPT-LOPTICS,JVASP-10.zip,https://ndownloader.figshare.com/files/24034247', 'OPT-Bandst,JVASP-10.zip,https://ndownloader.figshare.com/files/23711741', 'TBMBJ,JVASP-10.zip,https:... | 40.740167 | 47.029 | 28.1625 | 58.600567 | 79.071 | 18.006 | 0 | mbj |
JVASP-14014 | TbMnSi | 62 | Pnma | null | 12 | 7.41 | orthorhombic | bulk | -0.45468 | 0.0817 | 0 | null | null | 164.13 | 162.8481 | 180.9021 | null | null | null | null | null | null | null | null | mp-20597 | <a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-14014.xml target='_blank' >JVASP-14014</a> | ['OPT-LOPTICS,JVASP-14014.zip,https://ndownloader.figshare.com/files/24239606', 'OPT-Bandst,JVASP-14014.zip,https://ndownloader.figshare.com/files/23787488', 'DFT-SCF,JVASP-14014.zip,https://ndownloader.figshare.com/files/23199686'] | 169.2934 | 180.9021 | 162.8481 | null | null | null | 0 | optb88vdw |
JVASP-64664 | Ba4NaBi | 216 | F-43m | null | 6 | 4.651 | cubic | bulk | 0.09202 | 0.5443 | 0 | 0 | null | 117.2598 | 117.2598 | 117.2598 | 198.1112 | 196.7643 | 197.8337 | null | null | null | null | null | auid-b978a07ef71bc858 | <a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64664.xml target='_blank' >JVASP-64664</a> | ['FD-ELAST,JVASP-64664.zip,https://ndownloader.figshare.com/files/23078546', 'OPT-LOPTICS,JVASP-64664.zip,https://ndownloader.figshare.com/files/24862892', 'OPT-Bandst,JVASP-64664.zip,https://ndownloader.figshare.com/files/23974586', 'TBMBJ,JVASP-64664.zip,https://ndownloader.figshare.com/files/23686613', 'DFT-SCF,JVAS... | 117.2598 | 117.2598 | 117.2598 | 197.569733 | 198.1112 | 196.7643 | 0 | mbj |
JVASP-22556 | SrFeO3 | 221 | Pm-3m | null | 5 | 5.836 | cubic | bulk | -2.07159 | 0.1769 | 0 | null | null | null | null | null | null | null | null | null | null | null | null | null | mp-510624 | <a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-22556.xml target='_blank' >JVASP-22556</a> | ['OPT-Bandst,JVASP-22556.zip,https://ndownloader.figshare.com/files/23836967', 'DFT-SCF,JVASP-22556.zip,https://ndownloader.figshare.com/files/23286167'] | null | null | null | null | null | null | 0 | optb88vdw |
JVASP-86726 | LuNi4Sn | 216 | F-43m | null | 6 | 10.249 | cubic | bulk | -0.42539 | 0 | 0 | null | null | 233.2762 | 233.2761 | 233.2761 | null | null | null | null | null | null | null | null | mp-568552 | <a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-86726.xml target='_blank' >JVASP-86726</a> | ['OPT-LOPTICS,JVASP-86726.zip,https://ndownloader.figshare.com/files/25255523', 'OPT-Bandst,JVASP-86726.zip,https://ndownloader.figshare.com/files/24010148', 'DFT-SCF,JVASP-86726.zip,https://ndownloader.figshare.com/files/23568230'] | 233.276133 | 233.2762 | 233.2761 | null | null | null | 0 | optb88vdw |
JVASP-28634 | MoW3Se2S6 | 156 | P3m1 | null | 12 | 5.388 | trigonal | bulk | -0.79449 | 0.1568 | 0.689 | null | null | 11.7026 | 11.7027 | 7.1954 | null | null | null | 11.302122 | 11.216466 | 0.896348 | 0.04 | 0 | mp-1027115 | <a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-28634.xml target='_blank' >JVASP-28634</a> | ['DFPT,JVASP-28634.zip,https://ndownloader.figshare.com/files/22950776', 'OPT-LOPTICS,JVASP-28634.zip,https://ndownloader.figshare.com/files/24276881', 'OPT-Bandst,JVASP-28634.zip,https://ndownloader.figshare.com/files/23871710', 'DFT-SCF,JVASP-28634.zip,https://ndownloader.figshare.com/files/23310200'] | 10.200233 | 11.7027 | 7.1954 | null | null | null | 0.689 | optb88vdw |
JVASP-98550 | Ba4CeMn3O12 | 166 | R-3m | null | 20 | 6.138 | trigonal | bulk | -2.76746 | 0 | 1.517 | null | null | null | null | null | null | null | null | null | null | null | null | null | mp-566188 | <a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-98550.xml target='_blank' >JVASP-98550</a> | [] | null | null | null | null | null | null | 1.517 | optb88vdw |
JVASP-89265 | Fe2SiO4 | 62 | Pnma | null | 28 | 4.438 | orthorhombic | bulk | -1.78124 | 0.1528 | 0 | null | null | null | null | null | null | null | null | null | null | null | null | null | mp-510587 | <a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-89265.xml target='_blank' >JVASP-89265</a> | [] | null | null | null | null | null | null | 0 | optb88vdw |
JVASP-97915 | Ba14Na14LiN6 | 225 | Fm-3m | null | 35 | 2.887 | cubic | bulk | -0.34176 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | null | null | null | mp-645662 | <a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-97915.xml target='_blank' >JVASP-97915</a> | [] | null | null | null | null | null | null | 0 | optb88vdw |
JVASP-90228 | Ag2IO6 | 148 | R-3 | null | 9 | 5.588 | trigonal | bulk | 0.01013 | 0.2661 | 0 | null | null | 50.5182 | 49.7161 | 52.7987 | null | null | null | null | null | null | null | null | mp-1079032 | <a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-90228.xml target='_blank' >JVASP-90228</a> | [] | 51.011 | 52.7987 | 49.7161 | null | null | null | 0 | optb88vdw |
JVASP-42300 | Li4Mn3Cr3O12 | 22 | F222 | null | 22 | 4.401 | orthorhombic | bulk | -2.05294 | 0.094 | 0 | null | null | null | null | null | null | null | null | null | null | null | null | null | mp-780881 | <a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-42300.xml target='_blank' >JVASP-42300</a> | ['DFT-SCF,JVASP-42300.zip,https://ndownloader.figshare.com/files/23375951'] | null | null | null | null | null | null | 0 | optb88vdw |
JVASP-86968 | CdAs2O6 | 162 | P-31m | null | 9 | 5.765 | trigonal | bulk | -1.32124 | 0 | 2.122 | null | null | 4.4559 | 4.4559 | 4.1607 | null | null | null | null | null | null | null | null | mp-7128 | <a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-86968.xml target='_blank' >JVASP-86968</a> | ['OPT-LOPTICS,JVASP-86968.zip,https://ndownloader.figshare.com/files/25257092', 'OPT-Bandst,JVASP-86968.zip,https://ndownloader.figshare.com/files/24011225', 'DFT-SCF,JVASP-86968.zip,https://ndownloader.figshare.com/files/23568728'] | 4.3575 | 4.4559 | 4.1607 | null | null | null | 2.122 | optb88vdw |
JVASP-90532 | FeOF | 146 | R3 | null | 9 | 4.758 | trigonal | bulk | -1.66274 | 0.1782 | 0 | 0 | null | 75.5312 | 75.5312 | 39.8148 | 151.5199 | 150.9435 | 71.2467 | null | null | null | null | null | mp-779233 | <a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-90532.xml target='_blank' >JVASP-90532</a> | [] | 63.625733 | 75.5312 | 39.8148 | 124.570033 | 151.5199 | 71.2467 | 0 | mbj |
JVASP-50332 | Na2CuO2 | 71 | Immm | null | 5 | 3.544 | orthorhombic | bulk | -1.21362 | 0.0494 | 0 | null | null | 3.5354 | 5.4108 | 4.9229 | null | null | null | null | null | null | null | null | mp-755974 | <a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-50332.xml target='_blank' >JVASP-50332</a> | ['OPT-LOPTICS,JVASP-50332.zip,https://ndownloader.figshare.com/files/24828422', 'OPT-Bandst,JVASP-50332.zip,https://ndownloader.figshare.com/files/23944910', 'DFT-SCF,JVASP-50332.zip,https://ndownloader.figshare.com/files/23420855'] | 4.623033 | 5.4108 | 3.5354 | null | null | null | 0 | optb88vdw |
JVASP-86205 | SmSb12Os4 | 204 | Im-3 | null | 17 | 9.359 | cubic | bulk | -0.12737 | 0.0176 | 0 | null | null | 62.026 | 62.026 | 62.026 | null | null | null | null | null | null | null | null | mp-569082 | <a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-86205.xml target='_blank' >JVASP-86205</a> | ['OPT-LOPTICS,JVASP-86205.zip,https://ndownloader.figshare.com/files/25258820', 'OPT-Bandst,JVASP-86205.zip,https://ndownloader.figshare.com/files/24011504', 'DFT-SCF,JVASP-86205.zip,https://ndownloader.figshare.com/files/23566922'] | 62.026 | 62.026 | 62.026 | null | null | null | 0 | optb88vdw |
JVASP-28704 | Mo3WSe6S2 | 156 | P3m1 | null | 12 | 5.106 | trigonal | bulk | -0.68238 | 0.0824 | 0.502 | null | null | 12.7731 | 12.7731 | 7.8601 | null | null | null | 12.591796 | 12.334702 | 0.257094 | 0.05 | 0 | mp-1027404 | <a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-28704.xml target='_blank' >JVASP-28704</a> | ['DFPT,JVASP-28704.zip,https://ndownloader.figshare.com/files/22950854', 'OPT-LOPTICS,JVASP-28704.zip,https://ndownloader.figshare.com/files/24277469', 'OPT-Bandst,JVASP-28704.zip,https://ndownloader.figshare.com/files/23872085', 'DFT-SCF,JVASP-28704.zip,https://ndownloader.figshare.com/files/23310917'] | 11.135433 | 12.7731 | 7.8601 | null | null | null | 0.502 | optb88vdw |
JVASP-60702 | PdSe8Cl2 | 61 | Pbca | null | 44 | 4.471 | orthorhombic | bulk | -0.15071 | 0.0016 | 1.197 | null | null | null | null | null | null | null | null | 11.096555 | 8.715231 | 2.90767 | 0.22 | 0 | mp-567437 | <a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-60702.xml target='_blank' >JVASP-60702</a> | ['DFPT,JVASP-60702.zip,https://ndownloader.figshare.com/files/22957850', 'TBMBJ,JVASP-60702.zip,https://ndownloader.figshare.com/files/23690639', 'DFT-SCF,JVASP-60702.zip,https://ndownloader.figshare.com/files/23470760'] | null | null | null | null | null | null | 1.197 | optb88vdw |
JVASP-97799 | BaGe2 | 62 | Pnma | null | 24 | 5.124 | orthorhombic | bulk | -0.62743 | 0 | 0.56 | null | null | null | null | null | null | null | null | null | null | null | null | null | mp-2139 | <a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-97799.xml target='_blank' >JVASP-97799</a> | [] | null | null | null | null | null | null | 0.56 | optb88vdw |
JVASP-28565 | Te2Mo2WSe2S2 | 156 | P3m1 | null | 9 | 4.974 | trigonal | bulk | -0.49933 | 0.1529 | 0.051 | null | null | 13.2233 | 13.2234 | 7.7759 | null | null | null | 13.51304 | 12.873534 | 0.642416 | 0.34 | 0 | mp-1026016 | <a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-28565.xml target='_blank' >JVASP-28565</a> | ['DFPT,JVASP-28565.zip,https://ndownloader.figshare.com/files/22950683', 'OPT-LOPTICS,JVASP-28565.zip,https://ndownloader.figshare.com/files/24276290', 'OPT-Bandst,JVASP-28565.zip,https://ndownloader.figshare.com/files/23871320', 'DFT-SCF,JVASP-28565.zip,https://ndownloader.figshare.com/files/23309768'] | 11.407533 | 13.2234 | 7.7759 | null | null | null | 0.051 | optb88vdw |
JVASP-86436 | LiSbF6 | 148 | R-3 | null | 8 | 3.997 | trigonal | bulk | -2.61531 | 0 | 4.907 | null | null | 2.2913 | 2.2912 | 2.2918 | null | null | null | null | null | null | null | null | mp-3980 | <a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-86436.xml target='_blank' >JVASP-86436</a> | ['OPT-LOPTICS,JVASP-86436.zip,https://ndownloader.figshare.com/files/25253960', 'OPT-Bandst,JVASP-86436.zip,https://ndownloader.figshare.com/files/24008465', 'TBMBJ,JVASP-86436.zip,https://ndownloader.figshare.com/files/23704613', 'DFT-SCF,JVASP-86436.zip,https://ndownloader.figshare.com/files/23567468'] | 2.291433 | 2.2918 | 2.2912 | null | null | null | 4.907 | optb88vdw |
JVASP-1372 | AlAs | 216 | F-43m | null | 2 | 3.607 | cubic | bulk | -0.57639 | 0.0071 | 1.681 | 2.276 | null | 9.8497 | 9.8497 | 9.8497 | 7.9639 | 7.9639 | 7.9639 | 11.706259 | 9.665145 | 2.041114 | 0.94 | 0.94 | mp-2172 | <a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-1372.xml target='_blank' >JVASP-1372</a> | ['FD-ELAST,JVASP-1372.zip,https://ndownloader.figshare.com/files/22975865', 'DFPT,JVASP-1372.zip,https://ndownloader.figshare.com/files/22942091', 'OPT-LOPTICS,JVASP-1372.zip,https://ndownloader.figshare.com/files/24036866', 'OPT-Bandst,JVASP-1372.zip,https://ndownloader.figshare.com/files/23714018', 'TBMBJ,JVASP-1372.... | 9.8497 | 9.8497 | 9.8497 | 7.9639 | 7.9639 | 7.9639 | 2.276 | mbj |
JVASP-14873 | SrB6 | 221 | Pm-3m | null | 7 | 3.439 | cubic | bulk | -0.49796 | 0 | 0.016 | 0.256 | null | 8.7742 | 8.7742 | 8.7742 | 8.4281 | 8.4281 | 8.4281 | null | null | null | null | null | mp-242 | <a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-14873.xml target='_blank' >JVASP-14873</a> | ['FD-ELAST,JVASP-14873.zip,https://ndownloader.figshare.com/files/22991030', 'OPT-LOPTICS,JVASP-14873.zip,https://ndownloader.figshare.com/files/24249638', 'OPT-Bandst,JVASP-14873.zip,https://ndownloader.figshare.com/files/23787254', 'TBMBJ,JVASP-14873.zip,https://ndownloader.figshare.com/files/23610695'] | 8.7742 | 8.7742 | 8.7742 | 8.4281 | 8.4281 | 8.4281 | 0.256 | mbj |
JVASP-28397 | SiS | 53 | Pmna | null | 8 | 0.633 | orthorhombic | bulk | -0.38924 | 0.1222 | 0.658 | 0.959 | null | 2.847 | 3.5946 | 2.4949 | 2.5881 | 2.5785 | 2.2881 | 4.543785 | 3.502966 | 1.040819 | 1.58 | 0 | mp-1023900 | <a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-28397.xml target='_blank' >JVASP-28397</a> | ['FD-ELAST,JVASP-28397.zip,https://ndownloader.figshare.com/files/23049224', 'DFPT,JVASP-28397.zip,https://ndownloader.figshare.com/files/22949675', 'OPT-LOPTICS,JVASP-28397.zip,https://ndownloader.figshare.com/files/24274661', 'OPT-Bandst,JVASP-28397.zip,https://ndownloader.figshare.com/files/23870354', 'TBMBJ,JVASP-2... | 2.978833 | 3.5946 | 2.4949 | 2.4849 | 2.5881 | 2.2881 | 0.959 | mbj |
JVASP-98284 | Ce2Al16Pt9 | 71 | Immm | null | 27 | 8.892 | orthorhombic | bulk | -1.02389 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | null | null | null | mp-570981 | <a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-98284.xml target='_blank' >JVASP-98284</a> | [] | null | null | null | null | null | null | 0 | optb88vdw |
JVASP-89025 | Na2Si2Se5 | 63 | Cmcm | null | 36 | 3.419 | orthorhombic | bulk | -0.73062 | 0 | 2.472 | null | null | null | null | null | null | null | null | null | null | null | null | null | mp-18562 | <a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-89025.xml target='_blank' >JVASP-89025</a> | [] | null | null | null | null | null | null | 2.472 | optb88vdw |
JVASP-1996 | NaI | 225 | Fm-3m | null | 2 | 3.746 | cubic | bulk | -1.35798 | 0.009 | 3.851 | 5.672 | null | 3.6359 | 3.6359 | 3.6359 | 2.7773 | 2.7767 | 2.7792 | 7.087177 | 3.374143 | 3.713034 | 0.28 | 0.28 | mp-23268 | <a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-1996.xml target='_blank' >JVASP-1996</a> | ['FD-ELAST,JVASP-1996.zip,https://ndownloader.figshare.com/files/22976531', 'DFPT,JVASP-1996.zip,https://ndownloader.figshare.com/files/22942523', 'OPT-LOPTICS,JVASP-1996.zip,https://ndownloader.figshare.com/files/24036938', 'OPT-Bandst,JVASP-1996.zip,https://ndownloader.figshare.com/files/23712044', 'TBMBJ,JVASP-1996.... | 3.6359 | 3.6359 | 3.6359 | 2.777733 | 2.7792 | 2.7767 | 5.672 | mbj |
JVASP-48166 | LiMn5O3F5 | 8 | Cm | null | 14 | 4.019 | monoclinic | bulk | -2.01511 | 0 | 0.482 | null | null | 148.9037 | 184.9977 | 184.9977 | null | null | null | 193.23007 | 66.968894 | 126.261177 | 4.47 | 0.02 | mp-763431 | <a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-48166.xml target='_blank' >JVASP-48166</a> | ['FD-ELAST,JVASP-48166.zip,https://ndownloader.figshare.com/files/23076473', 'DFPT,JVASP-48166.zip,https://ndownloader.figshare.com/files/22955648', 'OPT-LOPTICS,JVASP-48166.zip,https://ndownloader.figshare.com/files/24826112', 'OPT-Bandst,JVASP-48166.zip,https://ndownloader.figshare.com/files/23941799', 'TBMBJ,JVASP-4... | 172.966367 | 184.9977 | 148.9037 | null | null | null | 0.482 | optb88vdw |
JVASP-15345 | YCoC2 | 38 | Amm2 | null | 4 | 5.909 | orthorhombic | bulk | -0.44713 | 0 | 0 | 0 | null | 44.2456 | 41.4391 | 49.0793 | 37.5228 | 36.3402 | 36.32 | null | null | null | null | null | mp-4248 | <a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-15345.xml target='_blank' >JVASP-15345</a> | ['FD-ELAST,JVASP-15345.zip,https://ndownloader.figshare.com/files/22986440', 'OPT-LOPTICS,JVASP-15345.zip,https://ndownloader.figshare.com/files/24249209', 'TBMBJ,JVASP-15345.zip,https://ndownloader.figshare.com/files/23606153'] | 44.921333 | 49.0793 | 41.4391 | 36.727667 | 37.5228 | 36.32 | 0 | mbj |
JVASP-97378 | Rb2PdI6 | 62 | Pnma | null | 36 | 4.924 | orthorhombic | bulk | -0.83191 | 0 | 0.924 | null | null | null | null | null | null | null | null | null | null | null | null | null | mp-29936 | <a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-97378.xml target='_blank' >JVASP-97378</a> | [] | null | null | null | null | null | null | 0.924 | optb88vdw |
JVASP-97984 | TbTaO4 | 13 | P2/c | null | 12 | 8.922 | monoclinic | bulk | -3.52032 | 0 | 4.03 | null | null | null | null | null | null | null | null | null | null | null | null | null | mp-12932 | <a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-97984.xml target='_blank' >JVASP-97984</a> | [] | null | null | null | null | null | null | 4.03 | optb88vdw |
JVASP-98224 | Ni3Te2 | 11 | P2_1/m | null | 10 | 8.151 | monoclinic | bulk | -0.15005 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | null | null | null | mp-31103 | <a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-98224.xml target='_blank' >JVASP-98224</a> | [] | null | null | null | null | null | null | 0 | optb88vdw |
JVASP-98167 | FeH8Cl2O4 | 14 | P2_1/c | null | 30 | 2.081 | monoclinic | bulk | -0.93989 | 0.0067 | 0.239 | null | null | null | null | null | null | null | null | null | null | null | null | null | mp-744948 | <a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-98167.xml target='_blank' >JVASP-98167</a> | [] | null | null | null | null | null | null | 0.239 | optb88vdw |
JVASP-64045 | Ba4TaZn | 216 | F-43m | null | 6 | 5.492 | cubic | bulk | 1.09945 | 1.2017 | 0 | null | null | null | null | null | null | null | null | null | null | null | null | null | auid-a93411409205b74f | <a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64045.xml target='_blank' >JVASP-64045</a> | ['DFT-SCF,JVASP-64045.zip,https://ndownloader.figshare.com/files/23472113'] | null | null | null | null | null | null | 0 | optb88vdw |
JVASP-63912 | Ba4CaRe | 216 | F-43m | null | 6 | 5.496 | cubic | bulk | 1.18903 | 1.1953 | 0 | null | null | null | null | null | null | null | null | null | null | null | null | null | auid-1a8e7b7b5bf25a3b | <a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-63912.xml target='_blank' >JVASP-63912</a> | ['OPT-Bandst,JVASP-63912.zip,https://ndownloader.figshare.com/files/23976122', 'DFT-SCF,JVASP-63912.zip,https://ndownloader.figshare.com/files/23471339'] | null | null | null | null | null | null | 0 | optb88vdw |
JVASP-64003 | Ba4TeSe | 216 | F-43m | null | 6 | 5.329 | cubic | bulk | -0.37497 | 0.9915 | 0 | null | null | 96.7632 | 96.7632 | 96.7632 | null | null | null | null | null | null | null | null | auid-7e7515d4f30e5583 | <a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64003.xml target='_blank' >JVASP-64003</a> | ['OPT-LOPTICS,JVASP-64003.zip,https://ndownloader.figshare.com/files/24865559', 'OPT-Bandst,JVASP-64003.zip,https://ndownloader.figshare.com/files/23976686', 'DFT-SCF,JVASP-64003.zip,https://ndownloader.figshare.com/files/23471912'] | 96.7632 | 96.7632 | 96.7632 | null | null | null | 0 | optb88vdw |
JVASP-64584 | Ba4NaGe | 216 | F-43m | null | 6 | 4.026 | cubic | bulk | 0.35284 | 0.6607 | 0 | null | null | 123.2572 | 123.2572 | 123.2572 | null | null | null | null | null | null | null | null | auid-9f9938ee0b3f4d72 | <a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64584.xml target='_blank' >JVASP-64584</a> | ['OPT-LOPTICS,JVASP-64584.zip,https://ndownloader.figshare.com/files/24862670', 'OPT-Bandst,JVASP-64584.zip,https://ndownloader.figshare.com/files/23974325', 'DFT-SCF,JVASP-64584.zip,https://ndownloader.figshare.com/files/23474171'] | 123.2572 | 123.2572 | 123.2572 | null | null | null | 0 | optb88vdw |
JVASP-64240 | Ba4HgPb | 216 | F-43m | null | 6 | 6.204 | cubic | bulk | 0.18269 | 0.6592 | 0 | null | null | 134.7383 | 134.7383 | 134.7383 | null | null | null | null | null | null | null | null | auid-1f7cc8bc3a048764 | <a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64240.xml target='_blank' >JVASP-64240</a> | ['OPT-LOPTICS,JVASP-64240.zip,https://ndownloader.figshare.com/files/24861584', 'OPT-Bandst,JVASP-64240.zip,https://ndownloader.figshare.com/files/23978036', 'DFT-SCF,JVASP-64240.zip,https://ndownloader.figshare.com/files/23473073'] | 134.7383 | 134.7383 | 134.7383 | null | null | null | 0 | optb88vdw |
JVASP-107772 | Bi3Sb | 160 | R3m | null | 4 | 8.772 | trigonal | bulk | -0.00064 | 0.004 | 0 | 0 | null | 55.2309 | 55.9936 | 41.3026 | 108.8198 | 106.4465 | 59.4885 | null | null | null | null | null | mp-1227319 | <a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-107772.xml target='_blank' >JVASP-107772</a> | [] | 50.842367 | 55.9936 | 41.3026 | 91.584933 | 108.8198 | 59.4885 | 0 | mbj |
JVASP-64719 | Ba4YNb | 216 | F-43m | null | 6 | 4.748 | cubic | bulk | 0.96642 | 0.9664 | 0 | 0 | null | 216.984 | 216.984 | 216.984 | 259.2479 | 260.1789 | 251.4345 | null | null | null | null | null | auid-c71cea1669df1c89 | <a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64719.xml target='_blank' >JVASP-64719</a> | ['OPT-LOPTICS,JVASP-64719.zip,https://ndownloader.figshare.com/files/24863093', 'OPT-Bandst,JVASP-64719.zip,https://ndownloader.figshare.com/files/23974826', 'TBMBJ,JVASP-64719.zip,https://ndownloader.figshare.com/files/23686667', 'DFT-SCF,JVASP-64719.zip,https://ndownloader.figshare.com/files/23488529'] | 216.984 | 216.984 | 216.984 | 256.953767 | 260.1789 | 251.4345 | 0 | mbj |
JVASP-97499 | K4MnMo4O15 | 147 | P-3 | null | 48 | 3.689 | trigonal | bulk | -2.24322 | 0 | 1.569 | null | null | null | null | null | null | null | null | null | null | null | null | null | mp-616059 | <a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-97499.xml target='_blank' >JVASP-97499</a> | [] | null | null | null | null | null | null | 1.569 | optb88vdw |
JVASP-64377 | Ba4LiHf | 216 | F-43m | null | 6 | 4.519 | cubic | bulk | 0.83413 | 0.8441 | 0 | 0 | null | 170.4255 | 170.4255 | 170.4255 | 192.706 | 193.0871 | 192.6521 | null | null | null | null | null | auid-4923fc32022a2a71 | <a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64377.xml target='_blank' >JVASP-64377</a> | ['OPT-LOPTICS,JVASP-64377.zip,https://ndownloader.figshare.com/files/24862016', 'OPT-Bandst,JVASP-64377.zip,https://ndownloader.figshare.com/files/23978237', 'TBMBJ,JVASP-64377.zip,https://ndownloader.figshare.com/files/23686406', 'DFT-SCF,JVASP-64377.zip,https://ndownloader.figshare.com/files/23473529'] | 170.4255 | 170.4255 | 170.4255 | 192.815067 | 193.0871 | 192.6521 | 0 | mbj |
JVASP-21210 | Xe | 225 | Fm-3m | null | 1 | 3.762 | cubic | bulk | 0.00009 | 0 | 6.149 | 8.382 | null | 2.6101 | 2.6101 | 2.6101 | 2.0654 | 2.0654 | 2.085 | null | null | null | null | null | mp-972256 | <a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-21210.xml target='_blank' >JVASP-21210</a> | ['FD-ELAST,JVASP-21210.zip,https://ndownloader.figshare.com/files/23047814', 'DFPT,JVASP-21210.zip,https://ndownloader.figshare.com/files/22948382', 'OPT-LOPTICS,JVASP-21210.zip,https://ndownloader.figshare.com/files/24277997', 'OPT-Bandst,JVASP-21210.zip,https://ndownloader.figshare.com/files/23836010', 'TBMBJ,JVASP-2... | 2.6101 | 2.6101 | 2.6101 | 2.071933 | 2.085 | 2.0654 | 8.382 | mbj |
JVASP-97677 | Rb2GeB4O9 | 4 | P2_1 | null | 64 | 3.296 | monoclinic | bulk | -2.40698 | 0 | 4.072 | null | null | null | null | null | null | null | null | null | null | null | null | null | mp-1020707 | <a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-97677.xml target='_blank' >JVASP-97677</a> | [] | null | null | null | null | null | null | 4.072 | optb88vdw |
JVASP-65101 | BeReBi4 | 216 | F-43m | null | 6 | 9.288 | cubic | bulk | 1.58807 | 1.6777 | 0 | 0 | null | 219.3409 | 219.3409 | 219.3409 | null | null | null | null | null | null | null | null | auid-45780b505f4e4864 | <a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-65101.xml target='_blank' >JVASP-65101</a> | ['OPT-LOPTICS,JVASP-65101.zip,https://ndownloader.figshare.com/files/24891101', 'OPT-Bandst,JVASP-65101.zip,https://ndownloader.figshare.com/files/23976998', 'TBMBJ,JVASP-65101.zip,https://ndownloader.figshare.com/files/23686976', 'DFT-SCF,JVASP-65101.zip,https://ndownloader.figshare.com/files/23489990'] | 219.3409 | 219.3409 | 219.3409 | null | null | null | 0 | mbj |
JVASP-65062 | Ca4BeW | 216 | F-43m | null | 6 | 3.62 | cubic | bulk | 1.23549 | 1.3639 | 0 | null | null | 179.6465 | 179.6465 | 179.6465 | null | null | null | null | null | null | null | null | auid-27f8ee313e77474b | <a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-65062.xml target='_blank' >JVASP-65062</a> | ['FD-ELAST,JVASP-65062.zip,https://ndownloader.figshare.com/files/23079656', 'OPT-LOPTICS,JVASP-65062.zip,https://ndownloader.figshare.com/files/24890858', 'OPT-Bandst,JVASP-65062.zip,https://ndownloader.figshare.com/files/23976725', 'DFT-SCF,JVASP-65062.zip,https://ndownloader.figshare.com/files/23489846'] | 179.6465 | 179.6465 | 179.6465 | null | null | null | 0 | optb88vdw |
JVASP-97570 | Na2Cr2O7 | 2 | P-1 | null | 22 | 2.796 | triclinic | bulk | -2.01742 | 0 | 2.341 | null | null | null | null | null | null | null | null | null | null | null | null | null | mp-743627 | <a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-97570.xml target='_blank' >JVASP-97570</a> | [] | null | null | null | null | null | null | 2.341 | optb88vdw |
JVASP-64983 | BeCu4W | 216 | F-43m | null | 6 | 9.833 | cubic | bulk | 0.39528 | 0.5245 | 0 | 0 | null | 139.3892 | 139.3892 | 139.3892 | 206.0411 | 206.0195 | 206.0335 | null | null | null | null | null | auid-dbb3593fa38e6dae | <a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64983.xml target='_blank' >JVASP-64983</a> | ['FD-ELAST,JVASP-64983.zip,https://ndownloader.figshare.com/files/23079032', 'OPT-LOPTICS,JVASP-64983.zip,https://ndownloader.figshare.com/files/24890171', 'OPT-Bandst,JVASP-64983.zip,https://ndownloader.figshare.com/files/23976143', 'TBMBJ,JVASP-64983.zip,https://ndownloader.figshare.com/files/23686880', 'DFT-SCF,JVAS... | 139.3892 | 139.3892 | 139.3892 | 206.031367 | 206.0411 | 206.0195 | 0 | mbj |
JVASP-98036 | Ce3Si8Ni2 | 65 | Cmmm | null | 13 | 5.572 | orthorhombic | bulk | -0.56642 | 0.044 | 0 | null | null | null | null | null | null | null | null | null | null | null | null | null | mp-504613 | <a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-98036.xml target='_blank' >JVASP-98036</a> | [] | null | null | null | null | null | null | 0 | optb88vdw |
JVASP-98088 | SrV4Bi6O20 | 2 | P-1 | null | 31 | 6.695 | triclinic | bulk | -2.12573 | 0 | 2.644 | null | null | null | null | null | null | null | null | null | null | null | null | null | mp-565761 | <a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-98088.xml target='_blank' >JVASP-98088</a> | [] | null | null | null | null | null | null | 2.644 | optb88vdw |
JVASP-22587 | RbVF3 | 221 | Pm-3m | null | 5 | 4.54 | cubic | bulk | -2.55295 | 0.2732 | 0 | 0 | null | 22.567 | 22.567 | 22.567 | 66.0515 | 62.7709 | 62.2303 | null | null | null | null | null | mp-556424 | <a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-22587.xml target='_blank' >JVASP-22587</a> | ['FD-ELAST,JVASP-22587.zip,https://ndownloader.figshare.com/files/23038334', 'OPT-LOPTICS,JVASP-22587.zip,https://ndownloader.figshare.com/files/24279509', 'OPT-Bandst,JVASP-22587.zip,https://ndownloader.figshare.com/files/23837297', 'TBMBJ,JVASP-22587.zip,https://ndownloader.figshare.com/files/23620592', 'DFT-SCF,JVAS... | 22.567 | 22.567 | 22.567 | 63.684233 | 66.0515 | 62.2303 | 0 | mbj |
JVASP-89957 | Sr2Ti2As2OF2 | 139 | I4/mmm | null | 9 | 4.921 | tetragonal | bulk | -2.53538 | 0 | 0 | null | null | 96.6479 | 96.6479 | 8.1302 | null | null | null | null | null | null | null | null | mp-1079747 | <a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-89957.xml target='_blank' >JVASP-89957</a> | [] | 67.142 | 96.6479 | 8.1302 | null | null | null | 0 | optb88vdw |
JVASP-18912 | YMg | 221 | Pm-3m | null | 2 | 3.485 | cubic | bulk | -0.10473 | 0 | 0 | 0 | null | 63.6058 | 63.6058 | 63.6058 | 50.2216 | 50.2216 | 50.2216 | null | null | null | null | null | mp-615 | <a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-18912.xml target='_blank' >JVASP-18912</a> | ['FD-ELAST,JVASP-18912.zip,https://ndownloader.figshare.com/files/23070923', 'FD-ELAST,JVASP-18912.zip,https://ndownloader.figshare.com/files/23038691', 'OPT-LOPTICS,JVASP-18912.zip,https://ndownloader.figshare.com/files/24257852', 'OPT-Bandst,JVASP-18912.zip,https://ndownloader.figshare.com/files/23833046', 'TBMBJ,JVA... | 63.6058 | 63.6058 | 63.6058 | 50.2216 | 50.2216 | 50.2216 | 0 | mbj |
JVASP-90428 | NiN6Cl2 | 225 | Fm-3m | null | 9 | 3.069 | cubic | bulk | 2.71694 | 2.9354 | 0 | null | null | 254.7265 | 254.7265 | 254.7265 | null | null | null | null | null | null | null | null | mp-1084748 | <a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-90428.xml target='_blank' >JVASP-90428</a> | [] | 254.7265 | 254.7265 | 254.7265 | null | null | null | 0 | optb88vdw |
JVASP-48091 | MnOF | 31 | Pmn2_1 | null | 18 | 4.462 | orthorhombic | bulk | -2.10085 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | null | null | null | mp-763268 | <a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-48091.xml target='_blank' >JVASP-48091</a> | ['DFT-SCF,JVASP-48091.zip,https://ndownloader.figshare.com/files/23430317'] | null | null | null | null | null | null | 0 | optb88vdw |
JVASP-29104 | Te6Mo3WSe2 | 156 | P3m1 | null | 12 | 5.834 | trigonal | bulk | -0.27116 | 0.0796 | 0.451 | null | null | 15.1611 | 15.1612 | 9.2249 | null | null | null | null | null | null | null | null | mp-1030327 | <a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-29104.xml target='_blank' >JVASP-29104</a> | ['OPT-LOPTICS,JVASP-29104.zip,https://ndownloader.figshare.com/files/24282083', 'OPT-Bandst,JVASP-29104.zip,https://ndownloader.figshare.com/files/23869616', 'TBMBJ,JVASP-29104.zip,https://ndownloader.figshare.com/files/23627426', 'DFT-SCF,JVASP-29104.zip,https://ndownloader.figshare.com/files/23314658'] | 13.1824 | 15.1612 | 9.2249 | null | null | null | 0.451 | optb88vdw |
JVASP-64427 | Ba4MgBi | 216 | F-43m | null | 6 | 4.866 | cubic | bulk | 0.131 | 0.6159 | 0 | null | null | 128.1568 | 128.1568 | 128.1568 | null | null | null | null | null | null | null | null | auid-5a2927c6f1c5763e | <a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64427.xml target='_blank' >JVASP-64427</a> | ['OPT-LOPTICS,JVASP-64427.zip,https://ndownloader.figshare.com/files/24862289', 'OPT-Bandst,JVASP-64427.zip,https://ndownloader.figshare.com/files/23973842', 'DFT-SCF,JVASP-64427.zip,https://ndownloader.figshare.com/files/23473796'] | 128.1568 | 128.1568 | 128.1568 | null | null | null | 0 | optb88vdw |
JVASP-64129 | KBaZn | 216 | F-43m | null | 3 | 2.971 | cubic | bulk | 0.3128 | 0.5168 | 0 | 0 | null | 59.2154 | 59.2154 | 59.2154 | 74.3316 | 74.3126 | 74.3219 | null | null | null | null | null | auid-fc2455ebccfc5c79 | <a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64129.xml target='_blank' >JVASP-64129</a> | ['OPT-LOPTICS,JVASP-64129.zip,https://ndownloader.figshare.com/files/24861227', 'OPT-Bandst,JVASP-64129.zip,https://ndownloader.figshare.com/files/23977544', 'TBMBJ,JVASP-64129.zip,https://ndownloader.figshare.com/files/23686190', 'DFT-SCF,JVASP-64129.zip,https://ndownloader.figshare.com/files/23472650'] | 59.2154 | 59.2154 | 59.2154 | 74.322033 | 74.3316 | 74.3126 | 0 | mbj |
JVASP-64090 | Ba4MnW | 216 | F-43m | null | 6 | 5.899 | cubic | bulk | 1.80863 | 1.9014 | 0 | null | null | 279.3405 | 279.3405 | 279.3405 | null | null | null | null | null | null | null | null | auid-da77bbbb7ae0c767 | <a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64090.xml target='_blank' >JVASP-64090</a> | ['OPT-LOPTICS,JVASP-64090.zip,https://ndownloader.figshare.com/files/24861044', 'OPT-Bandst,JVASP-64090.zip,https://ndownloader.figshare.com/files/23977262', 'DFT-SCF,JVASP-64090.zip,https://ndownloader.figshare.com/files/23472329'] | 279.3405 | 279.3405 | 279.3405 | null | null | null | 0 | optb88vdw |
JVASP-64314 | Ba4VSe | 216 | F-43m | null | 6 | 4.608 | cubic | bulk | 0.53175 | 1.2624 | 0 | 0 | null | 150.5496 | 150.5496 | 150.5496 | 290.4235 | 288.821 | 284.2416 | null | null | null | null | null | auid-35391744d6c62872 | <a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64314.xml target='_blank' >JVASP-64314</a> | ['OPT-LOPTICS,JVASP-64314.zip,https://ndownloader.figshare.com/files/24861794', 'OPT-Bandst,JVASP-64314.zip,https://ndownloader.figshare.com/files/23978141', 'TBMBJ,JVASP-64314.zip,https://ndownloader.figshare.com/files/23686337', 'DFT-SCF,JVASP-64314.zip,https://ndownloader.figshare.com/files/23473250'] | 150.5496 | 150.5496 | 150.5496 | 287.8287 | 290.4235 | 284.2416 | 0 | mbj |
JVASP-63956 | Ba4TaIn | 216 | F-43m | null | 6 | 5.838 | cubic | bulk | 0.92665 | 1.1302 | 0 | null | null | 213.9704 | 213.9704 | 213.9704 | null | null | null | null | null | null | null | null | auid-489dce3d22c92c97 | <a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-63956.xml target='_blank' >JVASP-63956</a> | ['OPT-LOPTICS,JVASP-63956.zip,https://ndownloader.figshare.com/files/24865463', 'OPT-Bandst,JVASP-63956.zip,https://ndownloader.figshare.com/files/23976401', 'DFT-SCF,JVASP-63956.zip,https://ndownloader.figshare.com/files/23471657'] | 213.9704 | 213.9704 | 213.9704 | null | null | null | 0 | optb88vdw |
JVASP-107735 | TiCrAgS4 | 10 | P2/m | null | 7 | 4.206 | monoclinic | bulk | -0.90342 | 0.0141 | 0 | null | null | 24.026 | 21.7069 | 16.3434 | null | null | null | null | null | null | null | null | mp-1216979 | <a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-107735.xml target='_blank' >JVASP-107735</a> | [] | 20.6921 | 24.026 | 16.3434 | null | null | null | 0 | optb88vdw |
JVASP-64861 | Ba4NbBi | 216 | F-43m | null | 6 | 5.719 | cubic | bulk | 0.65832 | 1.0927 | 0 | 0 | null | 217.7491 | 217.7491 | 217.7491 | null | null | null | null | null | null | null | null | auid-f927853acbe4cdb6 | <a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64861.xml target='_blank' >JVASP-64861</a> | ['OPT-LOPTICS,JVASP-64861.zip,https://ndownloader.figshare.com/files/24863558', 'OPT-Bandst,JVASP-64861.zip,https://ndownloader.figshare.com/files/23975342', 'TBMBJ,JVASP-64861.zip,https://ndownloader.figshare.com/files/23686763', 'DFT-SCF,JVASP-64861.zip,https://ndownloader.figshare.com/files/23489030'] | 217.7491 | 217.7491 | 217.7491 | null | null | null | 0 | mbj |
JVASP-64780 | Ba4CaSn | 216 | F-43m | null | 6 | 4.277 | cubic | bulk | 0.16814 | 0.5621 | 0 | null | null | 119.6154 | 119.6154 | 119.6154 | null | null | null | null | null | null | null | null | auid-dfb538f160f33c79 | <a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64780.xml target='_blank' >JVASP-64780</a> | ['OPT-LOPTICS,JVASP-64780.zip,https://ndownloader.figshare.com/files/24863333', 'OPT-Bandst,JVASP-64780.zip,https://ndownloader.figshare.com/files/23975081', 'DFT-SCF,JVASP-64780.zip,https://ndownloader.figshare.com/files/23488790'] | 119.6154 | 119.6154 | 119.6154 | null | null | null | 0 | optb88vdw |
JVASP-98798 | KMoP2O8 | 14 | P2_1/c | null | 48 | 3.165 | monoclinic | bulk | -2.27198 | 0 | 0.902 | null | null | null | null | null | null | null | null | null | null | null | null | null | mp-562575 | <a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-98798.xml target='_blank' >JVASP-98798</a> | [] | null | null | null | null | null | null | 0.902 | optb88vdw |
JVASP-64512 | Ba4HgSb | 216 | F-43m | null | 6 | 5.796 | cubic | bulk | 0.09779 | 0.75 | 0 | 0 | null | 138.3067 | 138.3067 | 138.3067 | 395.1207 | 396.7969 | 394.2 | null | null | null | null | null | auid-82c2708b3b065b21 | <a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64512.xml target='_blank' >JVASP-64512</a> | ['OPT-LOPTICS,JVASP-64512.zip,https://ndownloader.figshare.com/files/24862466', 'OPT-Bandst,JVASP-64512.zip,https://ndownloader.figshare.com/files/23974094', 'TBMBJ,JVASP-64512.zip,https://ndownloader.figshare.com/files/23686514', 'DFT-SCF,JVASP-64512.zip,https://ndownloader.figshare.com/files/23474030'] | 138.3067 | 138.3067 | 138.3067 | 395.372533 | 396.7969 | 394.2 | 0 | mbj |
JVASP-53301 | UNiSn | 216 | F-43m | null | 3 | 9.303 | cubic | bulk | 0.5848 | 0.8474 | 0 | 0 | null | 87.6578 | 87.6585 | 87.6547 | 155.2028 | 155.2016 | 155.2125 | null | null | null | null | null | mp-672385 | <a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-53301.xml target='_blank' >JVASP-53301</a> | ['FD-ELAST,JVASP-53301.zip,https://ndownloader.figshare.com/files/23067206', 'OPT-LOPTICS,JVASP-53301.zip,https://ndownloader.figshare.com/files/24838520', 'OPT-Bandst,JVASP-53301.zip,https://ndownloader.figshare.com/files/23968613', 'TBMBJ,JVASP-53301.zip,https://ndownloader.figshare.com/files/23666570'] | 87.657 | 87.6585 | 87.6547 | 155.205633 | 155.2125 | 155.2016 | 0 | mbj |
JVASP-64184 | Ba4CdSe | 216 | F-43m | null | 6 | 4.926 | cubic | bulk | 0.0668 | 0.9413 | 0 | 0 | null | 132.8925 | 132.8925 | 132.8925 | null | null | null | null | null | null | null | null | auid-0e8889e81808ca60 | <a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64184.xml target='_blank' >JVASP-64184</a> | ['FD-ELAST,JVASP-64184.zip,https://ndownloader.figshare.com/files/23078066', 'OPT-LOPTICS,JVASP-64184.zip,https://ndownloader.figshare.com/files/24861416', 'OPT-Bandst,JVASP-64184.zip,https://ndownloader.figshare.com/files/23977835', 'TBMBJ,JVASP-64184.zip,https://ndownloader.figshare.com/files/23686235', 'DFT-SCF,JVAS... | 132.8925 | 132.8925 | 132.8925 | null | null | null | 0 | mbj |
JVASP-64945 | MnBeIr4 | 216 | F-43m | null | 6 | 14.857 | cubic | bulk | 0.76069 | 1.0001 | 0 | null | null | 390.0084 | 390.0084 | 390.0084 | null | null | null | null | null | null | null | null | auid-8ae4f5f0368a5602 | <a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64945.xml target='_blank' >JVASP-64945</a> | ['OPT-LOPTICS,JVASP-64945.zip,https://ndownloader.figshare.com/files/24864260', 'OPT-Bandst,JVASP-64945.zip,https://ndownloader.figshare.com/files/23975864', 'DFT-SCF,JVASP-64945.zip,https://ndownloader.figshare.com/files/23489402'] | 390.0084 | 390.0084 | 390.0084 | null | null | null | 0 | optb88vdw |
JVASP-86322 | LiO | 194 | P6_3/mmc | null | 8 | 2.356 | hexagonal | bulk | -1.61471 | 0.0107 | 2.147 | null | null | null | null | null | null | null | null | null | null | null | null | null | mp-841 | <a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-86322.xml target='_blank' >JVASP-86322</a> | ['DFT-SCF,JVASP-86322.zip,https://ndownloader.figshare.com/files/23567252'] | null | null | null | null | null | null | 2.147 | optb88vdw |
JVASP-14756 | USb | 225 | Fm-3m | null | 2 | 10.07 | cubic | bulk | -0.17167 | 0.0776 | 0 | 0 | null | 93.742 | 93.7419 | 93.742 | 121.8132 | 121.7871 | 121.7917 | null | null | null | null | null | mp-519 | <a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-14756.xml target='_blank' >JVASP-14756</a> | ['FD-ELAST,JVASP-14756.zip,https://ndownloader.figshare.com/files/22990511', 'OPT-LOPTICS,JVASP-14756.zip,https://ndownloader.figshare.com/files/24248708', 'OPT-Bandst,JVASP-14756.zip,https://ndownloader.figshare.com/files/23786549', 'TBMBJ,JVASP-14756.zip,https://ndownloader.figshare.com/files/23609918', 'DFT-SCF,JVAS... | 93.741967 | 93.742 | 93.7419 | 121.797333 | 121.8132 | 121.7871 | 0 | mbj |
JVASP-16079 | Cr | 225 | Fm-3m | null | 1 | 7.333 | cubic | bulk | 0.3834 | 0 | 0 | 0 | null | 101.689 | 101.6889 | 101.689 | 95.1463 | 95.1464 | 95.146 | null | null | null | null | null | mp-8633 | <a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-16079.xml target='_blank' >JVASP-16079</a> | ['FD-ELAST,JVASP-16079.zip,https://ndownloader.figshare.com/files/23002673', 'OPT-LOPTICS,JVASP-16079.zip,https://ndownloader.figshare.com/files/24250151', 'OPT-Bandst,JVASP-16079.zip,https://ndownloader.figshare.com/files/23812307', 'TBMBJ,JVASP-16079.zip,https://ndownloader.figshare.com/files/23610599', 'DFT-SCF,JVAS... | 101.688967 | 101.689 | 101.6889 | 95.146233 | 95.1464 | 95.146 | 0 | mbj |
JVASP-47529 | MnCoO4 | 65 | Cmmm | null | 6 | 5.456 | orthorhombic | bulk | -1.45226 | 0 | 0 | null | null | 84.7886 | 76.1102 | 94.2274 | null | null | null | null | null | null | null | null | mp-761556 | <a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-47529.xml target='_blank' >JVASP-47529</a> | ['OPT-LOPTICS,JVASP-47529.zip,https://ndownloader.figshare.com/files/24823682', 'OPT-Bandst,JVASP-47529.zip,https://ndownloader.figshare.com/files/23940911', 'DFT-SCF,JVASP-47529.zip,https://ndownloader.figshare.com/files/23428958'] | 85.042067 | 94.2274 | 76.1102 | null | null | null | 0 | optb88vdw |
JVASP-91520 | LaAlH6 | 166 | R-3m | null | 8 | 3.657 | trigonal | bulk | -0.4228 | 0 | 2.583 | null | null | 5.8404 | 5.8404 | 6.0213 | null | null | null | null | null | null | null | null | mp-1079283 | <a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-91520.xml target='_blank' >JVASP-91520</a> | [] | 5.9007 | 6.0213 | 5.8404 | null | null | null | 2.583 | optb88vdw |
JVASP-22670 | Rb2MnCl6 | 225 | Fm-3m | null | 9 | 3.167 | cubic | bulk | -1.34678 | 0 | 0 | 0 | null | 14.0509 | 14.0509 | 14.0509 | 44.8903 | 47.8187 | 45.2879 | null | null | null | null | null | mp-571648 | <a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-22670.xml target='_blank' >JVASP-22670</a> | ['FD-ELAST,JVASP-22670.zip,https://ndownloader.figshare.com/files/23038976', 'OPT-LOPTICS,JVASP-22670.zip,https://ndownloader.figshare.com/files/24279782', 'OPT-Bandst,JVASP-22670.zip,https://ndownloader.figshare.com/files/23838161', 'TBMBJ,JVASP-22670.zip,https://ndownloader.figshare.com/files/23621066', 'DFT-SCF,JVAS... | 14.0509 | 14.0509 | 14.0509 | 45.998967 | 47.8187 | 44.8903 | 0 | mbj |
JVASP-97623 | Ag2F5 | 2 | P-1 | null | 28 | 5.311 | triclinic | bulk | -1.18575 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | null | null | null | mp-542298 | <a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-97623.xml target='_blank' >JVASP-97623</a> | [] | null | null | null | null | null | null | 0 | optb88vdw |
JVASP-49836 | CeTiO3 | 221 | Pm-3m | null | 5 | 6.466 | cubic | bulk | -3.35291 | 0.0147 | 0 | null | null | 84.5028 | 84.5028 | 84.5028 | null | null | null | null | null | null | null | null | mp-754524 | <a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-49836.xml target='_blank' >JVASP-49836</a> | ['OPT-LOPTICS,JVASP-49836.zip,https://ndownloader.figshare.com/files/24826073', 'OPT-Bandst,JVASP-49836.zip,https://ndownloader.figshare.com/files/23947442', 'DFT-SCF,JVASP-49836.zip,https://ndownloader.figshare.com/files/23422544'] | 84.5028 | 84.5028 | 84.5028 | null | null | null | 0 | optb88vdw |
JVASP-28959 | Te2MoWSeS | 156 | P3m1 | null | 12 | 6.082 | trigonal | bulk | -0.379 | 0.1803 | 0.224 | null | null | 15.6418 | 15.6419 | 9.3566 | null | null | null | 15.481928 | 14.762389 | 0.719539 | 0.15 | 0 | mp-1029015 | <a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-28959.xml target='_blank' >JVASP-28959</a> | ['DFPT,JVASP-28959.zip,https://ndownloader.figshare.com/files/22951223', 'OPT-LOPTICS,JVASP-28959.zip,https://ndownloader.figshare.com/files/24281105', 'OPT-Bandst,JVASP-28959.zip,https://ndownloader.figshare.com/files/23868149', 'TBMBJ,JVASP-28959.zip,https://ndownloader.figshare.com/files/23627027', 'DFT-SCF,JVASP-28... | 13.546767 | 15.6419 | 9.3566 | null | null | null | 0.224 | optb88vdw |
JVASP-15810 | LiSiCu2 | 225 | Fm-3m | null | 4 | 5.558 | cubic | bulk | -0.1977 | 0 | 0 | null | null | 80.3861 | 80.386 | 80.3861 | null | null | null | null | null | null | null | null | mp-7473 | <a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-15810.xml target='_blank' >JVASP-15810</a> | ['OPT-LOPTICS,JVASP-15810.zip,https://ndownloader.figshare.com/files/24248033', 'OPT-Bandst,JVASP-15810.zip,https://ndownloader.figshare.com/files/23815796', 'DFT-SCF,JVASP-15810.zip,https://ndownloader.figshare.com/files/23262020'] | 80.386067 | 80.3861 | 80.386 | null | null | null | 0 | optb88vdw |
JVASP-90114 | Zn2Ga2S5 | 166 | R-3m | null | 9 | 4.013 | trigonal | bulk | -0.69686 | 0.1275 | 0.813 | 1.947 | null | 7.9236 | 7.9236 | 8.8737 | 5.7232 | 5.7474 | 6.2914 | null | null | null | null | null | mp-1093997 | <a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-90114.xml target='_blank' >JVASP-90114</a> | [] | 8.2403 | 8.8737 | 7.9236 | 5.920667 | 6.2914 | 5.7232 | 1.947 | mbj |
JVASP-1390 | SrO | 225 | Fm-3m | null | 2 | 4.968 | cubic | bulk | -3.02565 | 0 | 3.405 | 4.958 | null | 3.8304 | 3.8304 | 3.8304 | 3.1251 | 3.1251 | 3.1259 | 17.534903 | 3.777039 | 13.757863 | 1.77 | 1.77 | mp-2472 | <a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-1390.xml target='_blank' >JVASP-1390</a> | ['FD-ELAST,JVASP-1390.zip,https://ndownloader.figshare.com/files/22975883', 'DFPT,JVASP-1390.zip,https://ndownloader.figshare.com/files/22942103', 'OPT-LOPTICS,JVASP-1390.zip,https://ndownloader.figshare.com/files/24036914', 'OPT-Bandst,JVASP-1390.zip,https://ndownloader.figshare.com/files/23714057', 'TBMBJ,JVASP-1390.... | 3.8304 | 3.8304 | 3.8304 | 3.125367 | 3.1259 | 3.1251 | 4.958 | mbj |
JVASP-47962 | Li2VO2F | 164 | P-3m1 | null | 6 | 3.848 | trigonal | bulk | -2.67509 | 0.0588 | 0 | 0 | null | 222.5827 | 222.583 | 4.2011 | null | null | null | null | null | null | null | null | mp-763051 | <a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-47962.xml target='_blank' >JVASP-47962</a> | ['FD-ELAST,JVASP-47962.zip,https://ndownloader.figshare.com/files/23076380', 'OPT-LOPTICS,JVASP-47962.zip,https://ndownloader.figshare.com/files/24825356', 'OPT-Bandst,JVASP-47962.zip,https://ndownloader.figshare.com/files/23941502', 'TBMBJ,JVASP-47962.zip,https://ndownloader.figshare.com/files/23667677', 'DFT-SCF,JVAS... | 149.788933 | 222.583 | 4.2011 | null | null | null | 0 | mbj |
JVASP-1879 | NaVO2 | 166 | R-3m | null | 4 | 4.191 | trigonal | bulk | -2.26988 | 0 | 0 | 0 | null | 121.615 | 127.0576 | 16.8306 | 216.9825 | 226.9361 | 25.3585 | null | null | null | null | null | mp-19391 | <a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-1879.xml target='_blank' >JVASP-1879</a> | ['FD-ELAST,JVASP-1879.zip,https://ndownloader.figshare.com/files/22976315', 'OPT-LOPTICS,JVASP-1879.zip,https://ndownloader.figshare.com/files/24036446', 'OPT-Bandst,JVASP-1879.zip,https://ndownloader.figshare.com/files/23711822', 'TBMBJ,JVASP-1879.zip,https://ndownloader.figshare.com/files/23573426', 'DFT-SCF,JVASP-18... | 88.501067 | 127.0576 | 16.8306 | 156.4257 | 226.9361 | 25.3585 | 0 | mbj |
JVASP-98688 | Nb3Si | 86 | P4_2/n | null | 32 | 7.381 | tetragonal | bulk | -0.38706 | 0.0103 | 0 | null | null | null | null | null | null | null | null | null | null | null | null | null | mp-17848 | <a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-98688.xml target='_blank' >JVASP-98688</a> | [] | null | null | null | null | null | null | 0 | optb88vdw |
JVASP-5482 | CSO | 160 | R3m | null | 3 | 1.63 | trigonal | bulk | -0.53181 | 0.1334 | 4.642 | 5.371 | null | 3.4875 | 3.9528 | 3.2076 | 2.9858 | 3.3336 | 2.7768 | 3.757064 | 3.456756 | 0.300309 | 1,993.74 | 101.79 | mp-28240 | <a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-5482.xml target='_blank' >JVASP-5482</a> | ['DFPT,JVASP-5482.zip,https://ndownloader.figshare.com/files/22944512', 'OPT-LOPTICS,JVASP-5482.zip,https://ndownloader.figshare.com/files/24041255', 'OPT-Bandst,JVASP-5482.zip,https://ndownloader.figshare.com/files/23724047', 'TBMBJ,JVASP-5482.zip,https://ndownloader.figshare.com/files/23572136', 'DFT-SCF,JVASP-5482.z... | 3.5493 | 3.9528 | 3.2076 | 3.032067 | 3.3336 | 2.7768 | 5.371 | mbj |
JVASP-18433 | LiNiO2 | 166 | R-3m | null | 4 | 4.795 | trigonal | bulk | -1.44752 | 0.0326 | 0 | 0.516 | null | 57.4722 | 57.691 | 53.9907 | 95.9648 | 66.2075 | 62.2719 | null | null | null | null | null | mp-25592 | <a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-18433.xml target='_blank' >JVASP-18433</a> | ['FD-ELAST,JVASP-18433.zip,https://ndownloader.figshare.com/files/23040986', 'OPT-LOPTICS,JVASP-18433.zip,https://ndownloader.figshare.com/files/24258677', 'OPT-Bandst,JVASP-18433.zip,https://ndownloader.figshare.com/files/23816795', 'TBMBJ,JVASP-18433.zip,https://ndownloader.figshare.com/files/23617241', 'DFT-SCF,JVAS... | 56.384633 | 57.691 | 53.9907 | 74.814733 | 95.9648 | 62.2719 | 0.516 | mbj |
JVASP-29024 | Te4MoW | 156 | P3m1 | null | 12 | 6.254 | trigonal | bulk | -0.11943 | 0.0937 | 0.9 | null | null | 15.2731 | 15.2732 | 9.1991 | null | null | null | 15.790595 | 14.787576 | 3.841836 | 0.14 | 0 | mp-1029256 | <a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-29024.xml target='_blank' >JVASP-29024</a> | ['FD-ELAST,JVASP-29024.zip,https://ndownloader.figshare.com/files/23050133', 'DFPT,JVASP-29024.zip,https://ndownloader.figshare.com/files/22951307', 'OPT-LOPTICS,JVASP-29024.zip,https://ndownloader.figshare.com/files/24281567', 'OPT-Bandst,JVASP-29024.zip,https://ndownloader.figshare.com/files/23868821', 'TBMBJ,JVASP-2... | 13.248467 | 15.2732 | 9.1991 | null | null | null | 0.9 | optb88vdw |
JVASP-97985 | SnHgO3 | 167 | R-3c | null | 10 | 9.323 | trigonal | bulk | -1.13228 | 0.0432 | 0 | 1.116 | null | null | null | null | 4.5181 | 4.5729 | 4.299 | null | null | null | null | null | mp-13554 | <a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-97985.xml target='_blank' >JVASP-97985</a> | [] | null | null | null | 4.463333 | 4.5729 | 4.299 | 1.116 | mbj |
JVASP-22721 | PbBr2 | 136 | P4_2/mnm | null | 6 | 5.289 | tetragonal | bulk | -0.90725 | 0.0515 | 2.64 | 3.414 | null | 5.2674 | 5.2674 | 5.3411 | 4.1973 | 4.1974 | 4.2919 | 21.529412 | 5.065283 | 16.547584 | 99.86 | -0.5 | mp-862868 | <a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-22721.xml target='_blank' >JVASP-22721</a> | ['FD-ELAST,JVASP-22721.zip,https://ndownloader.figshare.com/files/23042255', 'DFPT,JVASP-22721.zip,https://ndownloader.figshare.com/files/22948937', 'OPT-LOPTICS,JVASP-22721.zip,https://ndownloader.figshare.com/files/24279962', 'OPT-Bandst,JVASP-22721.zip,https://ndownloader.figshare.com/files/23838428', 'TBMBJ,JVASP-2... | 5.291967 | 5.3411 | 5.2674 | 4.228867 | 4.2919 | 4.1973 | 3.414 | mbj |
JVASP-86154 | Fe2B | 123 | P4/mmm | null | 3 | 6.721 | tetragonal | bulk | 0.07844 | 0.3628 | 0 | null | null | 321.2802 | 311.0968 | 318.8459 | null | null | null | null | null | null | null | null | mp-568748 | <a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-86154.xml target='_blank' >JVASP-86154</a> | ['OPT-LOPTICS,JVASP-86154.zip,https://ndownloader.figshare.com/files/25258523', 'OPT-Bandst,JVASP-86154.zip,https://ndownloader.figshare.com/files/24011312', 'DFT-SCF,JVASP-86154.zip,https://ndownloader.figshare.com/files/23566802'] | 317.0743 | 321.2802 | 311.0968 | null | null | null | 0 | optb88vdw |
JVASP-32197 | HgHClO4 | 57 | Pbcm | null | 28 | 5.134 | orthorhombic | bulk | -0.23818 | 0.1241 | 2.657 | null | null | null | null | null | null | null | null | null | null | null | null | null | mp-24294 | <a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-32197.xml target='_blank' >JVASP-32197</a> | ['DFT-SCF,JVASP-32197.zip,https://ndownloader.figshare.com/files/23324534'] | null | null | null | null | null | null | 2.657 | optb88vdw |
JVASP-16112 | YbAsPd | 189 | P-62m | null | 9 | 10.2 | hexagonal | bulk | -1.05977 | 0 | 0 | null | null | 86.5805 | 86.5805 | 54.4313 | null | null | null | null | null | null | null | null | mp-8953 | <a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-16112.xml target='_blank' >JVASP-16112</a> | ['OPT-LOPTICS,JVASP-16112.zip,https://ndownloader.figshare.com/files/24250304', 'OPT-Bandst,JVASP-16112.zip,https://ndownloader.figshare.com/files/23812607', 'DFT-SCF,JVASP-16112.zip,https://ndownloader.figshare.com/files/23242244'] | 75.8641 | 86.5805 | 54.4313 | null | null | null | 0 | optb88vdw |
JVASP-85557 | EuCuBi | 194 | P6_3/mmc | null | 6 | 9.771 | hexagonal | bulk | -0.45383 | 0 | 0 | null | null | 73.5427 | 73.5427 | 41.4971 | null | null | null | null | null | null | null | null | mp-635456 | <a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-85557.xml target='_blank' >JVASP-85557</a> | ['OPT-LOPTICS,JVASP-85557.zip,https://ndownloader.figshare.com/files/25255208', 'OPT-Bandst,JVASP-85557.zip,https://ndownloader.figshare.com/files/24008501', 'DFT-SCF,JVASP-85557.zip,https://ndownloader.figshare.com/files/23546600'] | 62.860833 | 73.5427 | 41.4971 | null | null | null | 0 | optb88vdw |
JVASP-43739 | LiFeF3 | 63 | Cmcm | null | 10 | 4.084 | orthorhombic | bulk | -2.4143 | 0.0711 | 0 | 0 | null | 69.9429 | 19.7002 | 90.3237 | null | null | null | null | null | null | null | null | mp-777362 | <a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-43739.xml target='_blank' >JVASP-43739</a> | ['OPT-LOPTICS,JVASP-43739.zip,https://ndownloader.figshare.com/files/24820895', 'OPT-Bandst,JVASP-43739.zip,https://ndownloader.figshare.com/files/23946218', 'TBMBJ,JVASP-43739.zip,https://ndownloader.figshare.com/files/23667422', 'DFT-SCF,JVASP-43739.zip,https://ndownloader.figshare.com/files/23376362'] | 59.988933 | 90.3237 | 19.7002 | null | null | null | 0 | mbj |
JVASP-3828 | K2TcCl6 | 225 | Fm-3m | null | 9 | 2.789 | cubic | bulk | -1.41944 | 0 | 0.995 | null | null | 21.5606 | 21.5606 | 21.5606 | null | null | null | 7.803352 | 3.59175 | 4.211601 | 1.24 | 0.17 | mp-27632 | <a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-3828.xml target='_blank' >JVASP-3828</a> | ['DFPT,JVASP-3828.zip,https://ndownloader.figshare.com/files/22943855', 'OPT-LOPTICS,JVASP-3828.zip,https://ndownloader.figshare.com/files/24041261', 'OPT-Bandst,JVASP-3828.zip,https://ndownloader.figshare.com/files/23716922', 'TBMBJ,JVASP-3828.zip,https://ndownloader.figshare.com/files/23572157', 'DFT-SCF,JVASP-3828.z... | 21.5606 | 21.5606 | 21.5606 | null | null | null | 0.995 | optb88vdw |
JVASP-91564 | SmSb2Au | 129 | P4/nmm | null | 8 | 9.795 | tetragonal | bulk | -0.69108 | 0.0371 | 0 | null | null | 119.4179 | 119.4179 | 73.2041 | null | null | null | null | null | null | null | null | mp-1079703 | <a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-91564.xml target='_blank' >JVASP-91564</a> | [] | 104.0133 | 119.4179 | 73.2041 | null | null | null | 0 | optb88vdw |
JVASP-97732 | LaMgSi2 | 141 | I4_1/amd | null | 16 | 4.208 | tetragonal | bulk | -0.59934 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | null | null | null | mp-568173 | <a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-97732.xml target='_blank' >JVASP-97732</a> | [] | null | null | null | null | null | null | 0 | optb88vdw |
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