# Fileset

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## Creator

[JALEM Randy](https://orcid.org/0000-0001-9505-771X), [TATEYAMA Yoshitaka](https://orcid.org/0000-0002-5532-6134), [TAKADA Kazunori](https://orcid.org/0000-0001-7568-1806), JANG Seonghoon

## Rights

This document is the Accepted Manuscript version of a Published Work that appeared in final form in The Journal of Physical Chemistry C, copyright © 2023 American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://doi.org/10.1021/acs.jpcc.3c02801[In Copyright](http://rightsstatements.org/vocab/InC/1.0/)

## Other metadata

[Multiobjective Solid Electrolyte Design of Tetragonal and Cubic Inverse-Perovskites for All-Solid-State Lithium-Ion Batteries by High-Throughput Density Functional Theory Calculations and AI-Driven Methods](https://mdr.nims.go.jp/datasets/31cd0c96-f1ea-400a-af53-1e35cf5cdf7b)

## Fulltext

S1  Supporting Information Multi-objective solid electrolyte design of tetragonal and cubic inverse-perovskites for all-solid-state lithium-ion batteries by high-throughput DFT calculations and AI-driven methods Randy Jalem1,*, Yoshitaka Tateyama1, Kazunori Takada1, and Seong-Hoon Jang1 1Center for Green Research on Energy and Environmental Materials (GREEN), National Institute for Materials Science (NIMS), 1-1 Namiki, Tsukuba, Ibaraki 305-0044, Japan                          S2  Table S1. DFT-calculated electronic band gap energy (𝐸𝑔) values of known inorganic solid electrolytes. Compound 𝑬𝒈 / eV DFT functional Garnet Li7La3Zr2O121 4.3 PBE 5.8 HSE06 6.4 G0W0 LISICON γ-Li3PO42 5.7 LSDA NASICON Li1+xAlxTi2-x(PO4)3 (x = 0.17)3 2.4 PBE Perovskite LixLa1-xTiO3 (x = 0.5)4 2.4-2.9 LDA+U Li3N5 1.1 PBE Li2PO2N (LiPON)6 6 LDA Thio-LISICON γ-Li3PS47 3.7 HSE06 L10GeP2S128 3.6 HSE06 Li3YCl69 6.02 HSE   References 1. Thompson, T.; Yu, S.; Williams, L.; Schmidt, R. D.; Garcia-Mendez, R.; Wolfenstine, J.; Allen, J. L.; Kioupakis, E.; Siegel, D. J.; Sakamoto, J., Electrochemical Window of the Li-Ion Solid Electrolyte Li7La3Zr2O12, ACS Energy Lett. 2017, 2 (2), 462-468. 2. Xu, Y.-N.; Chinga, W. Y., Comparative studies of the electronic structure of LiFePO4, FePO4, Li3PO4, LiMnPO4, LiCoPO4, and LiNiPO4, J. Appl. Phys. 2004, 95 (11), 6583-6585. 3. Tian, H. K.; Jalem, R.; Gao, B.; Yamamoto, Y.; Muto, S.; Sakakura, M.; Iriyama, Y.; Tateyama, Y., Electron and Ion Transfer across Interfaces of the NASICON-Type LATP Solid Electrolyte with Electrodes in All-Solid-State Batteries: A Density Functional Theory Study via an Explicit Interface Model, ACS Appl. Mater. Interfaces 2020, 12 (49), 54752-54762. 4. Cervantes, J. M.; Pilo, J.; Rosas-Huerta, J. L.; Antonio, J. E.; Muñoz, H.; Oviedo-Roa, R.; Carvajal, E., DFT Electronic Properties and Synthesis Thermodynamics of LixLa1-xTiO3 Electrolytes for Li-Ion Batteries, J. Electrochem. Soc. 2021, 168 (8), 080516. 5. Wu, S.; Neo, S. S.; Dong, Z.; Boey, F.; Wu, P., Tunable Ionic and Electronic Conduction of Lithium Nitride via Phosphorus and Arsenic Substitution: A First-Principles Study, J. Phys. Chem. C 2010, 114 (39), 16706-16709. 6. Senevirathne, K.; Day, C. S.; Gross, M. D.; Lachgar, A.; Holzwarth, N. A. W., A new crystalline LiPON electrolyte: Synthesis, properties, and electronic structure, Solid State Ionics 2013, 233, 95-101. 7. Yang, Y.; Wu, Q.; Cui, Y.; Chen, Y.; Shi, S.; Wang, R.-Z.; Yan, H., Elastic Properties, Defect Thermodynamics, Electrochemical Window, Phase Stability, and Li+ Mobility of Li3PS4: Insights from First-Principles Calculations, ACS Appl. Mater. Interfaces 2016, 8 (38), 25229-25242. 8. Mo, Y.; Ong, S. P.; Ceder, G., First Principles Study of the Li10GeP2S12 Lithium Super Ionic Conductor Material, Chem. Mater. 2012, 24 (1), 15-17. S3  9. Wang, S.; Bai, Q.; Nolan, A. M.; Liu, Y.; Gong, S.; Sun, Q.; Mo, Y., Lithium Chlorides and Bromides as Promising Solid-State Chemistries for Fast Ion Conductors with Good Electrochemical Stability, Angew. Chem. 2019, 58 (24), 8039-8043.                             S4  About MSD slope fitting procedure AIMD calculation is well known to be highly-accurate in estimating statistical observables (e.g., bulk Li ion diffusivity) but it needs sufficiently long sampling time for the production run. In the present work, we performed slope fitting in the linear regime of the MSD plot to determine bulk diffusivity/conductivity data. The MSD slope fitting procedure can be explained as follows. At first, we are aware that the AIMD method can become very expensive computationally when performed in the context of large-scale material screening such as in the present work. Keeping this in mind, we first carefully analyzed the MSD trends with respect to MD sampling time and MD temperature before doing the multi-objective optimization task for DFT-calculated solid electrolyte properties. Our analysis revealed that 50 ps and 400 K, respectively, are reasonable choices that can enable us to access the ‘linear’ regime of the MSD plot. Meanwhile, we point out that the MSD calculation was performed by time-ensemble averaging (ergodicity), this means that the tail part of the MSD plot has a relatively larger error/fluctuation than the middle and earlier part, this is due to the inherently smaller ensemble size of ion displacement values at the MSD tail part. In addition, we recognize that the earlier part of the MSD plot contains the ballistic regime which is dominated by local vibrations and back-and-forth Li ion jumps that do not contribute to long-range ion transport, this results to the observed MSD nonlinearity in this regime. Therefore, we excluded portions of the earlier and tail part of the MSD plot for the MSD slope fitting. The two boundary points of the MD step range for the MSD slope fitting were determined based on whether the instantaneous slope 𝑑(𝑀𝑆𝐷)/𝑑𝑡 changes significantly or not at those points. Examples of fitted MSD slopes that we performed are shown in the figure below (shown as dashed lines) for three representative inverse-perovskite compounds. As can be seen, the data points in the earlier and tail part of the MSD plot were excluded during MSD slope fitting.   Figure S1. Mean square displacement (MSD) slope fitting for Li ions using the 50-ps AIMD trajectory data at 400 K for three representative Li-rich inverse-perovskite compounds. The dashed lines indicate the actual fitted MSD slope lines, with the two boundary points of the MD step range determined based on whether the instantaneous slope 𝑑(𝑀𝑆𝐷)/𝑑𝑡 changes significantly or not at those points.   S5   Figure S2. DFT-geometry-optimized structure of I4/mmm Li4OBr2 antiperovskite compound with an added Li interstitial in one of the OLi6 octahedral basal plane. The Li-Li nearest-neighbor distance with Li interstitial is ~2.0 Å, shorter than the regular Li-Li Wyckoff site interatomic distance which is ~2.7 Å.                S6   Table S2. Summary list on region-1 compounds from Figure 9 of the main text. Supercell formula Space group Base structure Decomposition energy (𝑬𝒅) / eV/atom Crystal-likeness (CL) score Li32Cl8O8F8 Cm Li4XZ2 0.049 0.718 Li32I8Cl8O8 P4/mmm Li4XZ2 0.029 0.504 Li24Se2I4Cl4O6 Ama2 Li3XZ 0.087 0.667 Li24Te2I2Br6O6 Pma2 Li3XZ 0.081 0.837 Li24Se4I6Br2O4 Pm Li3XZ 0.087 0.578 Li16Se3I8O1 P4/mmm Li4XZ2 0.098 0.754 Li16S3I6Cl2O1 P4mm Li4XZ2 0.098 0.695 Li16S1I2Cl6O3 P4/mmm Li4XZ2 0.081 0.529 Li14I4Br2O4 I4mm Li7X2Z3 0.044 0.677 Li16S3I6Cl2O1 P4mm Li4XZ2 0.097 0.516 Li24S2I4Br4O6 P4mm Li3XZ 0.058 0.783 Li24S4I6Cl2O4 P4mm Li3XZ 0.099 0.58 Li24Se2Br6Cl2O6 Pmm2 Li3XZ 0.069 0.726 Li24Se2S6I8 P4/mmm Li3XZ 0.077 0.583 Li16S1I2Br6O3 P4mm Li4XZ2 0.052 0.741 Li16S1I2Cl6O3 P4mm Li4XZ2 0.068 0.611 Li16S4I2Br6 P4/nmm Li4XZ2 0.092 0.518 Li32Se2I16O6 Cmcm Li4XZ2 0.041 0.525 Li16Te1Br2Cl6O3 P4mm Li4XZ2 0.093 0.587 Li24S2Cl6O6F2 Cmmm Li3XZ 0.09 0.761 Li16Cl4O4F4 P4mm Li4XZ2 0.096 0.807 Li24Se2I6Br2O6 Pmm2 Li3XZ 0.09 0.7 Li16S2I6Br2O2 P4mm Li4XZ2 0.072 0.694 Li32Se8I12Cl4 P-4m2 Li4XZ2 0.074 0.591 Li24Se2I4Br4O6 P4mm Li3XZ 0.067 0.537 Li16Se1I6Br2O3 P4/mmm Li4XZ2 0.08 0.596 Li24S2I2Br6O6 Pmm2 Li3XZ 0.055 0.758 Li16S2Br4Cl4O2 P4mm Li4XZ2 0.099 0.587 Li32Cl8O8F8 Cm Li4XZ2 0.052 0.6 Li32Br12O8F4 P4mm Li4XZ2 0.07 0.807 Li32I4O8F12 Cm Li4XZ2 0.087 0.568 Li24S8I4Br4 Pm-3m Li3XZ 0.091 0.733 Li24S2I2Br6O6 Cmcm Li3XZ 0.072 0.588 Li32I12Cl4O8 Cm Li4XZ2 0.019 0.804 Li16I2Br6O4 P4/nmm Li4XZ2 0.004 0.722 Li9Cl2O3F1 P4/mmm Li3XZ 0.056 0.549 Li16Se1I6Br2O3 P4mm Li4XZ2 0.066 0.59 Li16S1I6Cl2O3 P4mm Li4XZ2 0.064 0.788 S7  Li32Te2I16O6 Cmcm Li4XZ2 0.062 0.813 Li14Cl4O4F2 I4/mmm Li7X2Z3 0.066 0.643 Li24S6I4Cl4O2 Amm2 Li3XZ 0.083 0.83 Li24S2I4Br4O6 Pm Li3XZ 0.075 0.7 Li16Se3S1I6Br2 P4mm Li4XZ2 0.097 0.635 Li16S2I6Br2O2 P4mm Li4XZ2 0.076 0.557 Li9Br2Cl1O3 P4/mmm Li3XZ 0.011 0.569 Li32I12Cl4O8 P1 Li4XZ2 0.017 0.612 Li24Se6I6Cl2O2 Pma2 Li3XZ 0.098 0.684 Li24S4I4Br4O4 P4mm Li3XZ 0.079 0.749 Li24S2Br6Cl2O6 Amm2 Li3XZ 0.059 0.671 Li24S8I6Br2 Im-3m Li3XZ 0.08 0.607 Li24S6I2Br6O2 Pmm2 Li3XZ 0.095 0.718 Li16S2I4Br4O2 P4/mmm Li4XZ2 0.091 0.828 Li24S6I6Cl2O2 Amm2 Li3XZ 0.082 0.595 Li24S4I6Br2O4 R-3m Li3XZ 0.082 0.696 Li16Se1I4Br4O3 P4/mmm Li4XZ2 0.091 0.564 Li14S4I4Cl2 I4mm Li7X2Z3 0.098 0.65 Li9S3I1Br2 P4/mmm Li3XZ 0.097 0.61 Li16Te1I6Cl2O3 P4mm Li4XZ2 0.094 0.501 Li14S2Br4Cl2O2 P4mm Li7X2Z3 0.096 0.52 Li24S4I4Cl4O4 C2 Li3XZ 0.081 0.554 Li24S2I2Br6O6 Cmme Li3XZ 0.057 0.762 Li24S2I2Cl6O6 Cmmm Li3XZ 0.082 0.586 Li14I4O4F2 I4/mmm Li7X2Z3 0.098 0.812 Li24Se6S2I6Cl2 Pma2 Li3XZ 0.09 0.579 Li24S6Br2Cl6O2 Pmm2 Li3XZ 0.093 0.753 Li16S1I4Br4O3 P4mm Li4XZ2 0.052 0.723 Li16Se2I6Br2O2 P4mm Li4XZ2 0.097 0.623 Li32S8I4Cl12 Cm Li4XZ2 0.059 0.516 Li32Cl12O8F4 P4mm Li4XZ2 0.045 0.726 Li24S2I4Br4O6 Pmm2 Li3XZ 0.069 0.612 Li16S2I6Br2O2 P4mm Li4XZ2 0.074 0.632 Li24S4Br8O4 Fm-3m Li3XZ 0.054 0.603 Li14Br4Cl2O4 P4mm Li7X2Z3 0.003 0.776 Li16S1I4Br4O3 P4mm Li4XZ2 0.059 0.739 Li16S1I2Cl6O3 P4mm Li4XZ2 0.062 0.685 Li16Te1I6Br2O3 P4mm Li4XZ2 0.085 0.723 Li16Se1I4Br4O3 P4mm Li4XZ2 0.07 0.895 Li16S1I6Cl2O3 P4mm Li4XZ2 0.06 0.684 Li14S4I4Cl2 P4/nmm Li7X2Z3 0.089 0.631 Li16S1Br2Cl6O3 P4mm Li4XZ2 0.057 0.726 Li32S8I12Br4 Cm Li4XZ2 0.054 0.683 S8  Li24Se6I6Cl2O2 Amm2 Li3XZ 0.098 0.551 Li14Cl4O4F2 P4/nmm Li7X2Z3 0.045 0.772 Li24S4I8O4 P4/mmm Li3XZ 0.091 0.697 Li16Te1I4Cl4O3 P4mm Li4XZ2 0.093 0.566 Li16Se2S2I6Br2 P4/mmm Li4XZ2 0.09 0.627 Li24I4Br4O8 P4_2/mmc Li3XZ 0.056 0.735 Li32Se8I12Br4 P4mm Li4XZ2 0.072 0.56 Li24Se2I2Br6O6 Cmmm Li3XZ 0.071 0.684 Li24S6Br4Cl4O2 Pm Li3XZ 0.074 0.67 Li16Se1Br6Cl2O3 P4/mmm Li4XZ2 0.095 0.643 Li24S2I2Cl6O6 Cmmm Li3XZ 0.064 0.662 Li16S1I2Cl6O3 P4mm Li4XZ2 0.061 0.761 Li16Te1I2Br6O3 P4mm Li4XZ2 0.089 0.61 Li16Br6O4F2 P4/mmm Li4XZ2 0.077 0.723 Li16S1Br2Cl6O3 P4mm Li4XZ2 0.059 0.695 Li24Se2Br6Cl2O6 Cmmm Li3XZ 0.07 0.693 Li14Br4O4F2 I4mm Li7X2Z3 0.085 0.854 Li14S2I4Br2O2 P4mm Li7X2Z3 0.092 0.56 Li24S4I4Cl4O4 R3m Li3XZ 0.087 0.731 Li24S6I4Cl4O2 Pm Li3XZ 0.08 0.581 Li24S2Br6O6F2 Pma2 Li3XZ 0.083 0.677 Li16I4Cl4O4 P4/mmm Li4XZ2 0.028 0.792 Li16Se1Br4Cl4O3 P4mm Li4XZ2 0.072 0.6 Li32Br4Cl12O8 P4mm Li4XZ2 0 0.664 Li32S8I12Br4 P4mm Li4XZ2 0.074 0.505 Li32S4Cl16O4 Cmmm Li4XZ2 0.077 0.63 Li32S4Br16O4 Amm2 Li4XZ2 0.062 0.693 Li14S2I4Br2O2 P4mm Li7X2Z3 0.083 0.62 Li14I2Br4O4 P4/nmm Li7X2Z3 0.011 0.6 Li24S4I4Br4O4 P4mm Li3XZ 0.095 0.537 Li32Cl4O8F12 P1 Li4XZ2 0.076 0.896 Li24S6I2Br6O2 Cmme Li3XZ 0.095 0.534 Li24Se4Br8O4 Fm-3m Li3XZ 0.078 0.522 Li16Se4I6Br2 P4/nmm Li4XZ2 0.099 0.656 Li16S2I4Br4O2 P4mm Li4XZ2 0.078 0.619 Li24I6Cl2O8 P4/mmm Li3XZ 0.072 0.648 Li32I12Br4O8 P-4m2 Li4XZ2 0.013 0.735 Li24S6I8O2 P4/mmm Li3XZ 0.074 0.737 Li16Br4Cl4O4 P4mm Li4XZ2 0 0.599 Li16S2I6Cl2O2 P4mm Li4XZ2 0.09 0.884 Li16Se1I4Cl4O3 P4mm Li4XZ2 0.087 0.591 Li32Te8I12Br4 Cm Li4XZ2 0.081 0.724 Li24Se6Br4Cl4O2 Ama2 Li3XZ 0.096 0.741 S9  Li24Te2I4Br4O6 P4mm Li3XZ 0.086 0.646 Li32S4Cl16O4 P4_2/mmc Li4XZ2 0.076 0.631 Li14I2Br4O4 I4mm Li7X2Z3 0.013 0.506 Li32Br12Cl4O8 P4mm Li4XZ2 0 0.836 Li16Se2I6Br2O2 P4mm Li4XZ2 0.098 0.55 Li24Se4I8O4 Fm-3m Li3XZ 0.059 0.712 Li32S6I16O2 P4/mmm Li4XZ2 0.059 0.714 Li24Se2S6I6Br2 Amm2 Li3XZ 0.091 0.572 Li16S2Br6Cl2O2 P4mm Li4XZ2 0.091 0.756 Li24Se4Br6Cl2O4 Ama2 Li3XZ 0.095 0.702 Li24S6Br6Cl2O2 Cmcm Li3XZ 0.074 0.554 Li24Cl6O8F2 P4/mmm Li3XZ 0.042 0.617 Li14Cl4O4F2 P4mm Li7X2Z3 0.066 0.779 Li24S2Br8O6 P4/mmm Li3XZ 0.047 0.763 Li16Te1Br4Cl4O3 P4mm Li4XZ2 0.086 0.626 Li24S4I2Cl6O4 P2 Li3XZ 0.086 0.656 Li32S8I12Br4 Cm Li4XZ2 0.054 0.581 Li24S2I2Br6O6 Cmmm Li3XZ 0.056 0.675 Li16Br6O4F2 P4/nmm Li4XZ2 0.076 0.524 Li16S4I6Cl2 P4/nmm Li4XZ2 0.081 0.749 Li16S3I6Br2O1 P4mm Li4XZ2 0.076 0.543 Li32Se6S2I16 Cmcm Li4XZ2 0.082 0.5 Li24I2Br6O8 Im-3m Li3XZ 0.039 0.564 Li24Cl4O8F4 Fm-3m Li3XZ 0.091 0.689 Li14S4I4Cl2 P4/mmm Li7X2Z3 0.098 0.703 Li16Br4Cl4O4 P4mm Li4XZ2 0 0.591 Li24S8I6Br2 P4/mmm Li3XZ 0.08 0.803 Li16Se1Br4Cl4O3 P4mm Li4XZ2 0.072 0.523 Li16Se1S3I4Br4 P4mm Li4XZ2 0.095 0.59 Li24Cl4O8F4 P4/mmm Li3XZ 0.089 0.704 Li24S6I6Br2O2 Pma2 Li3XZ 0.078 0.616 Li24S4Br8O4 Pm-3m Li3XZ 0.084 0.671 Li16Se1I6Cl2O3 P4mm Li4XZ2 0.078 0.59 Li32S8Cl12F4 Cm Li4XZ2 0.093 0.595 Li24S2I2Cl6O6 Pma2 Li3XZ 0.056 0.622 Li16I2Br6O4 P4mm Li4XZ2 0.007 0.801 Li24S6I6Cl2O2 Pma2 Li3XZ 0.085 0.76 Li14S2Br4Cl2O2 P4mm Li7X2Z3 0.096 0.527 Li24S4I4Cl4O4 P4mm Li3XZ 0.083 0.819 Li16Se1I6Br2O3 P4mm Li4XZ2 0.07 0.729 Li16S2I2Br6O2 P4mm Li4XZ2 0.086 0.603 Li24S2Cl6O6F2 Pmm2 Li3XZ 0.09 0.641 Li24S4I2Br6O4 Amm2 Li3XZ 0.08 0.743 S10  Li16S2I2Br6O2 P4mm Li4XZ2 0.082 0.721 Li24S6I6Cl2O2 Pmm2 Li3XZ 0.088 0.74 Li24Te4Br4Cl4O4 Cm Li3XZ 0.1 0.608 Li32Se6I16O2 Cmcm Li4XZ2 0.07 0.607 Li16Se1Br6Cl2O3 P4mm Li4XZ2 0.066 0.65 Li16S4I4Br4 P4mm Li4XZ2 0.084 0.514 Li24Br4Cl4O8 P4/mmm Li3XZ 0.008 0.826 Li24Br6Cl2O8 P4/mmm Li3XZ 0.013 0.672 Li24Se2Br4Cl4O6 Pmm2 Li3XZ 0.072 0.7 Li16Cl4O4F4 P4mm Li4XZ2 0.096 0.671 Li16I2Cl6O4 P4/mmm Li4XZ2 0.011 0.805 Li16Te1Br6Cl2O3 P4mm Li4XZ2 0.085 0.524 Li32Se6Cl16O2 Cmcm Li4XZ2 0.096 0.631 Li24S4I6Cl2O4 P2 Li3XZ 0.083 0.566 Li32I12O8F4 Cm Li4XZ2 0.07 0.815 Li14S4I6 I4/mmm Li7X2Z3 0.068 0.595 Li14I4Cl2O4 P4mm Li7X2Z3 0.033 0.58 Li16S2I6Cl2O2 P4mm Li4XZ2 0.085 0.587 Li16I4Cl4O4 P4mm Li4XZ2 0.016 0.574 Li32Te2S6I16 Cmcm Li4XZ2 0.079 0.699 Li32S8I8Br8 P4/mmm Li4XZ2 0.087 0.722 Li32Cl12O8F4 P4mm Li4XZ2 0.035 0.57 Li16S2I8O2 P4/nmm Li4XZ2 0.067 0.651 Li24Se4I6Cl2O4 Pm Li3XZ 0.087 0.569 Li32Te8Br4Cl12 P1 Li4XZ2 0.086 0.807 Li32S8I12Cl4 P-4m2 Li4XZ2 0.064 0.656 Li16S1Br2Cl6O3 P4mm Li4XZ2 0.061 0.651 Li16Se3S1I6Br2 P4mm Li4XZ2 0.096 0.78 Li24S4I2Cl6O4 Amm2 Li3XZ 0.094 0.574 Li16Se3S1I6Br2 P4mm Li4XZ2 0.097 0.67 Li32S8I12F4 P1 Li4XZ2 0.093 0.614 Li24Se2Br4Cl4O6 Amm2 Li3XZ 0.076 0.641 Li24Se4Br4Cl4O4 Cm Li3XZ 0.078 0.609 Li24S2Br2Cl6O6 P222_1 Li3XZ 0.054 0.716 Li14S2Br4Cl2O2 P4mm Li7X2Z3 0.1 0.72 Li16Te1Br2Cl6O3 P4mm Li4XZ2 0.093 0.678 Li32I12Br4O8 P4mm Li4XZ2 0.014 0.648 Li16Se2S2I6Br2 P4mm Li4XZ2 0.089 0.582 Li16Se1I6Br2O3 P4mm Li4XZ2 0.07 0.613 Li24Se2I4Cl4O6 P4mm Li3XZ 0.073 0.757 Li16S4I4Cl4 P4/nmm Li4XZ2 0.099 0.569 Li16I6Br2O4 P4/nmm Li4XZ2 0.011 0.787 Li16S1I6Br2O3 P4mm Li4XZ2 0.056 0.652 S11  Li16Se1I4Br4O3 P4mm Li4XZ2 0.069 0.55 Li16Se1I6Cl2O3 P4mm Li4XZ2 0.075 0.764 Li24Te2Br2Cl6O6 Pma2 Li3XZ 0.078 0.623 Li16S1I8O3 P4/mmm Li4XZ2 0.051 0.597 Li32Br4Cl12O8 Cm Li4XZ2 0 0.577 Li32Se8I8Br8 Cm Li4XZ2 0.069 0.579 Li16Te1I2Br6O3 P4mm Li4XZ2 0.085 0.534 Li9S1I2Br1O2 P4/mmm Li3XZ 0.088 0.845 Li24S2Cl6O6F2 Pma2 Li3XZ 0.083 0.811 Li24Se2I6Cl2O6 Pmm2 Li3XZ 0.09 0.659 Li24Te4S4I6Cl2 C2/c Li3XZ 0.1 0.634 Li24Te2I2Cl6O6 Pmm2 Li3XZ 0.092 0.652 Li24Se2Br6Cl2O6 Pma2 Li3XZ 0.074 0.601 Li14S2I6O2 P4/mmm Li7X2Z3 0.083 0.654 Li16S1I2Cl6O3 P4mm Li4XZ2 0.065 0.603 Li16S2Br8O2 P4/mmm Li4XZ2 0.085 0.535 Li9S3I2Br1 P4/mmm Li3XZ 0.082 0.555 Li16Te1I6Cl2O3 P4mm Li4XZ2 0.086 0.636 Li16S3I6Cl2O1 P4mm Li4XZ2 0.083 0.875 Li24Se2I6Br2O6 Cmmm Li3XZ 0.078 0.687 Li24S2I4Cl4O6 Pm Li3XZ 0.076 0.758 Li24S4I8O4 P4/mmm Li3XZ 0.075 0.545 Li16Br2Cl6O4 P4/mmm Li4XZ2 0 0.609 Li24Te2I4Br4O6 Cmm2 Li3XZ 0.089 0.734 Li14Se2S2I6 P4/mmm Li7X2Z3 0.086 0.739 Li9Se1S2I2Br1 P4mm Li3XZ 0.099 0.618 Li9S1Br1Cl2O2 P4mm Li3XZ 0.093 0.767 Li16S3I4Br4O1 P4mm Li4XZ2 0.088 0.754 Li16Se1Br4Cl4O3 P4mm Li4XZ2 0.075 0.74 Li32Te8I12Br4 Cm Li4XZ2 0.091 0.638 Li16I4Br4O4 I4mm Li4XZ2 0.01 0.737 Li24S2I4Cl4O6 Amm2 Li3XZ 0.076 0.758 Li24S4Br6Cl2O4 Cmm2 Li3XZ 0.083 0.578 Li16Se1S3I6Br2 P4mm Li4XZ2 0.083 0.81 Li24Te2I4Cl4O6 Cmm2 Li3XZ 0.095 0.527 Li14S4I2Br4 P4mm Li7X2Z3 0.094 0.645 Li32I12Br4O8 Cm Li4XZ2 0.013 0.561 Li24S2Br2Cl6O6 Cmmm Li3XZ 0.071 0.6 Li32I8Cl8O8 Pmm2 Li4XZ2 0.02 0.658 Li24S2I2Cl6O6 Pma2 Li3XZ 0.072 0.69 Li24Te4S4Br4Cl4 C2 Li3XZ 0.099 0.603 Li24S2I6Br2O6 Pmm2 Li3XZ 0.067 0.563 Li24Te2S6I4Cl4 Pm Li3XZ 0.096 0.73 S12  Li24Br2Cl6O8 Im-3m Li3XZ 0.003 0.822 Li24Te2Br4Cl4O6 Cmm2 Li3XZ 0.085 0.537 Li32I4Cl12O8 P4mm Li4XZ2 0.015 0.577 Li24S2Cl8O6 P4/mmm Li3XZ 0.072 0.762 Li16S1Br2Cl6O3 P4mm Li4XZ2 0.058 0.71 Li16S2Br4Cl4O2 P4mm Li4XZ2 0.096 0.565 Li24S2I4Br4O6 Ama2 Li3XZ 0.073 0.816 Li9S2I1Br2O1 P4/mmm Li3XZ 0.097 0.784 Li32Te2Br16O6 Cmcm Li4XZ2 0.072 0.725 Li16I6Br2O4 P4/nmm Li4XZ2 0.014 0.619 Li9Se1S2I2Br1 P4/mmm Li3XZ 0.097 0.715 Li14I2Br4O4 P4mm Li7X2Z3 0.027 0.571 Li24S4I4Br4O4 R3m Li3XZ 0.078 0.563 Li24Br2Cl6O8 P4/mmm Li3XZ 0.003 0.501 Li24S6I4Br4O2 Pm Li3XZ 0.072 0.676 Li16Se1I2Cl6O3 P4mm Li4XZ2 0.074 0.633 Li16S2I6Cl2O2 P4mm Li4XZ2 0.085 0.722 Li14Cl4O4F2 I4mm Li7X2Z3 0.067 0.583 Li32I12Br4O8 Pmm2 Li4XZ2 0.013 0.754 Li24Se4I4Br4O4 Cm Li3XZ 0.078 0.671 Li16Te1I4Br4O3 P4mm Li4XZ2 0.083 0.774 Li24Te2S6I4Cl4 Ama2 Li3XZ 0.097 0.643 Li14I4Br2O4 P4mm Li7X2Z3 0.03 0.77 Li24Se6I6Cl2O2 Cmme Li3XZ 0.093 0.687 Li16Te1I6Br2O3 P4mm Li4XZ2 0.086 0.608 Li16Te1Br2Cl6O3 P4mm Li4XZ2 0.096 0.773 Li24I4Br4O8 P4/mmm Li3XZ 0.057 0.845 Li24S4I4Br4O4 P4mm Li3XZ 0.094 0.709 Li14Cl4O4F2 P4mm Li7X2Z3 0.068 0.684 Li32Br12O8F4 Cm Li4XZ2 0.049 0.792 Li16S2Br6Cl2O2 P4mm Li4XZ2 0.091 0.636 Li24S2I6Cl2O6 P222_1 Li3XZ 0.075 0.791 Li24S4Br6Cl2O4 C2/c Li3XZ 0.069 0.663 Li24Se2I6Cl2O6 Pma2 Li3XZ 0.077 0.836 Li24S4I4Br4O4 Cm Li3XZ 0.069 0.767 Li24Se6S2I8 P4/mmm Li3XZ 0.094 0.556 Li16S3I2Br6O1 P4mm Li4XZ2 0.091 0.518 Li16Te1Br6Cl2O3 P4mm Li4XZ2 0.085 0.506 Li24S6Br6Cl2O2 Cmme Li3XZ 0.072 0.677 Li16Se1S3I4Br4 P4mm Li4XZ2 0.092 0.676 Li24Se2I6Cl2O6 Cmme Li3XZ 0.086 0.713 Li24Se2I2Cl6O6 Cmme Li3XZ 0.087 0.604 Li16Cl4O4F4 P4/nmm Li4XZ2 0.077 0.711 S13  Li32Se4Cl16O4 Amm2 Li4XZ2 0.086 0.608 Li24S4I6Cl2O4 C2/c Li3XZ 0.087 0.626 Li24I4Cl4O8 P4/mmm Li3XZ 0.055 0.707 Li24S2I4Cl4O6 P4mm Li3XZ 0.061 0.732 Li16S2I2Br6O2 P4mm Li4XZ2 0.081 0.788 Li16Se1I6Cl2O3 P4mm Li4XZ2 0.07 0.69 Li14S2I2Br4O2 P4mm Li7X2Z3 0.087 0.583 Li24Se2I8O6 Im-3m Li3XZ 0.092 0.81 Li24Se2I2Br6O6 Pmm2 Li3XZ 0.078 0.725 Li16S3I4Br4O1 P4mm Li4XZ2 0.089 0.544 Li16Se2I6Br2O2 P4mm Li4XZ2 0.097 0.724 Li24S2Br8O6 P4/mmm Li3XZ 0.063 0.726 Li16S1I6Br2O3 P4mm Li4XZ2 0.052 0.598 Li14S2I4Br2O2 P4mm Li7X2Z3 0.096 0.734 Li24S2I4Cl4O6 Pm Li3XZ 0.075 0.624 Li14S4I4Br2 P4/nmm Li7X2Z3 0.077 0.68 Li16S2I2Br6O2 P4mm Li4XZ2 0.081 0.652 Li24S2Br4Cl4O6 P4mm Li3XZ 0.051 0.794 Li32I12O8F4 P4mm Li4XZ2 0.079 0.727 Li24Cl6O8F2 Im-3m Li3XZ 0.045 0.714 Li32Te2S6I16 P4/mmm Li4XZ2 0.091 0.721 Li16S1Br4Cl4O3 P4mm Li4XZ2 0.056 0.61 Li16S3I6Cl2O1 P4mm Li4XZ2 0.089 0.735 Li24S2Br6Cl2O6 Cmme Li3XZ 0.05 0.601 Li16S3I4Br4O1 P4mm Li4XZ2 0.088 0.715 Li24Se4I4Cl4O4 P4mm Li3XZ 0.1 0.755 Li32Te8Cl12F4 Cm Li4XZ2 0.096 0.583 Li16S1Br6Cl2O3 P4/mmm Li4XZ2 0.064 0.554 Li32Te4S4I16 Amm2 Li4XZ2 0.093 0.819 Li16S3I2Br6O1 P4mm Li4XZ2 0.095 0.581 Li24S6I6Br2O2 Cmme Li3XZ 0.082 0.815 Li24Te2S6I6Cl2 Cmme Li3XZ 0.087 0.761 Li32I4Cl12O8 P-4m2 Li4XZ2 0.018 0.703 Li24Se2I6Br2O6 Pma2 Li3XZ 0.074 0.524 Li24S2Br2Cl6O6 Cmme Li3XZ 0.054 0.686 Li32I4Cl12O8 P4mm Li4XZ2 0.015 0.775 Li14Br4Cl2O4 I4mm Li7X2Z3 0.007 0.662 Li32S4Cl16O4 Amm2 Li4XZ2 0.07 0.529 Li24Se6I4Cl4O2 Pm Li3XZ 0.095 0.665 Li16S4I4Br4 P4/mmm Li4XZ2 0.081 0.591 Li16S1I6Cl2O3 P4/mmm Li4XZ2 0.072 0.546 Li24Se2Cl6O6F2 Amm2 Li3XZ 0.09 0.582 Li16Br6O4F2 P4/mmm Li4XZ2 0.077 0.856 S14  Li16S2I6Br2O2 P4/mmm Li4XZ2 0.079 0.569 Li16Te1I2Br6O3 P4mm Li4XZ2 0.091 0.703 Li24I4Br4O8 Fm-3m Li3XZ 0.059 0.569 Li16Se2S2I6Br2 P4mm Li4XZ2 0.092 0.715 Li14Br2Cl4O4 P4/nmm Li7X2Z3 0 0.754 Li16Se1S3I4Br4 P4mm Li4XZ2 0.093 0.64 Li16Te1I4Br4O3 P4mm Li4XZ2 0.081 0.713 Li16Br4Cl4O4 I4mm Li4XZ2 0 0.786 Li16Br4Cl4O4 P4mm Li4XZ2 0 0.768 Li24Se2Cl8O6 Im-3m Li3XZ 0.091 0.737 Li16Se1Br6Cl2O3 P4mm Li4XZ2 0.07 0.735 Li24Se2Cl6O6F2 Pma2 Li3XZ 0.098 0.566 Li24Br4Cl4O8 P4/mmm Li3XZ 0.009 0.661 Li16Te1I4Cl4O3 P4mm Li4XZ2 0.097 0.758 Li32Se8I4Cl12 Cm Li4XZ2 0.077 0.777 Li24S2I4Br4O6 Cmm2 Li3XZ 0.061 0.574 Li16Se1S3I4Br4 P4mm Li4XZ2 0.092 0.719 Li24Se2Br2Cl6O6 Pma2 Li3XZ 0.075 0.844 Li16S1I4Br4O3 P4mm Li4XZ2 0.059 0.602 Li16S4I6Cl2 P4/nmm Li4XZ2 0.089 0.572 Li32Se6Br16O2 Cmcm Li4XZ2 0.088 0.73 Li24S2Br6O6F2 Pmm2 Li3XZ 0.085 0.613 Li24S8I6Cl2 Im-3m Li3XZ 0.095 0.776 Li16Te1I4Br4O3 P4mm Li4XZ2 0.091 0.51 Li16Br6Cl2O4 P4/nmm Li4XZ2 0 0.675 Li16Cl4O4F4 P4mm Li4XZ2 0.096 0.666 Li16Te1I6Cl2O3 P4mm Li4XZ2 0.094 0.781 Li9S1Br2Cl1O2 P4mm Li3XZ 0.091 0.643 Li16Se1S3I6Cl2 P4mm Li4XZ2 0.097 0.736 Li24Se4I4Br4O4 R3m Li3XZ 0.092 0.663 Li32Br16O8 I4/mmm Li4XZ2 0 0.672 Li24Se6I6Br2O2 Amm2 Li3XZ 0.099 0.687 Li24Se2I2Br6O6 Cmmm Li3XZ 0.097 0.565 Li24Se2Cl6O6F2 Cmcm Li3XZ 0.094 0.564 Li24Se4Br4Cl4O4 C2 Li3XZ 0.086 0.539 Li32S2Cl16O6 P4/mmm Li4XZ2 0.045 0.585 Li24Se2Br2Cl6O6 P222_1 Li3XZ 0.078 0.737 Li24S2Cl4O6F4 Pm Li3XZ 0.088 0.754 Li16S1Br6Cl2O3 P4mm Li4XZ2 0.055 0.551 Li24I4Br4O8 Pm-3m Li3XZ 0.056 0.667 Li16Se1I4Cl4O3 P4mm Li4XZ2 0.089 0.622 Li16Se1I6Br2O3 P4mm Li4XZ2 0.067 0.59 Li16Se2S2I6Br2 P4mm Li4XZ2 0.091 0.637 S15  Li16S1I6Br2O3 P4/mmm Li4XZ2 0.056 0.733 Li24S6I2Br6O2 Amm2 Li3XZ 0.1 0.53 Li24Se2I2Br6O6 Cmme Li3XZ 0.073 0.725 Li24S2Br6Cl2O6 Cmmm Li3XZ 0.066 0.67 Li24Br6Cl2O8 P4/mmm Li3XZ 0.013 0.7 Li24Se6S2I8 Im-3m Li3XZ 0.094 0.573 Li16Te1I6Cl2O3 P4mm Li4XZ2 0.086 0.55 Li16S2I2Br6O2 P4/mmm Li4XZ2 0.088 0.735 Li32Cl12O8F4 P4mm Li4XZ2 0.054 0.582 Li24S6I4Br4O2 Pm Li3XZ 0.078 0.797 Li16Te1I2Br6O3 P4mm Li4XZ2 0.084 0.784 Li14Br2Cl4O4 I4/mmm Li7X2Z3 0.004 0.524 Li24Se2S6I6Br2 Pma2 Li3XZ 0.091 0.768 Li9S1Br3O2 P4/mmm Li3XZ 0.084 0.59 Li24S4I4Br4O4 Pmma Li3XZ 0.096 0.661 Li32I4Br12O8 P4mm Li4XZ2 0.005 0.683 Li24S6Br2Cl6O2 Cmcm Li3XZ 0.083 0.797 Li24S6I4Br4O2 Pmm2 Li3XZ 0.087 0.847 Li32Se8I8Cl8 Cm Li4XZ2 0.069 0.793 Li24S4I4Br4O4 P4mm Li3XZ 0.079 0.726 Li16Te1I6Cl2O3 P4mm Li4XZ2 0.092 0.655 Li24Se2Br6O6F2 Amm2 Li3XZ 0.092 0.862 Li14S2I2Br4O2 P4mm Li7X2Z3 0.085 0.616 Li24Se2Br2Cl6O6 Cmmm Li3XZ 0.078 0.828 Li24Se4Br4Cl4O4 C2 Li3XZ 0.086 0.799 Li16Se1Br2Cl6O3 P4mm Li4XZ2 0.073 0.805 Li24Se6I2Br6O2 Cmme Li3XZ 0.096 0.777 Li24S2Cl6O6F2 Pma2 Li3XZ 0.081 0.592 Li24Se2Br2Cl6O6 Cmcm Li3XZ 0.07 0.632 Li16Se2I6Br2O2 P4mm Li4XZ2 0.093 0.573 Li24S4I6Cl2O4 Ama2 Li3XZ 0.083 0.599 Li16Te1I6Br2O3 P4mm Li4XZ2 0.088 0.686 Li16Se1Br4Cl4O3 P4mm Li4XZ2 0.069 0.557 Li24S6I6Cl2O2 Cmmm Li3XZ 0.087 0.67 Li24Se2I2Cl6O6 P222_1 Li3XZ 0.086 0.829 Li32I8Cl8O8 Cm Li4XZ2 0.023 0.777 Li32S2I16O6 Cmcm Li4XZ2 0.031 0.84 Li24S6I6Cl2O2 Cmmm Li3XZ 0.092 0.627 Li24I4Cl4O8 P4_2/mmc Li3XZ 0.053 0.696 Li24S4I4Cl4O4 Cm Li3XZ 0.076 0.757 Li16Se1S3I6Cl2 P4/mmm Li4XZ2 0.097 0.606 Li24Se4S4I8 P4_2/mmc Li3XZ 0.086 0.573 Li16S2I4Br4O2 P4mm Li4XZ2 0.077 0.679 S16  Li32Br4O8F12 P1 Li4XZ2 0.077 0.727 Li16S3I6Cl2O1 P4/mmm Li4XZ2 0.094 0.723 Li32S4I16O4 Cmmm Li4XZ2 0.04 0.733 Li16S1I6Br2O3 P4mm Li4XZ2 0.055 0.71 Li16S2I4Cl4O2 P4mm Li4XZ2 0.096 0.626 Li16Se1S3I6Br2 P4mm Li4XZ2 0.081 0.842 Li16Se1S3I6Br2 P4/mmm Li4XZ2 0.083 0.555 Li14S4I2Br4 P4/mmm Li7X2Z3 0.099 0.505 Li16Br6Cl2O4 P4/nmm Li4XZ2 0 0.79 Li24S4I2Br6O4 Ama2 Li3XZ 0.085 0.57 Li24S6Br4Cl4O2 Pmma Li3XZ 0.095 0.623 Li32I4Cl12O8 Cm Li4XZ2 0.012 0.692 Li16I4Cl4O4 P4mm Li4XZ2 0.016 0.687 Li16Te1I4Cl4O3 P4mm Li4XZ2 0.095 0.572 Li16S2I2Br6O2 P4mm Li4XZ2 0.084 0.682 Li24Se2Br8O6 P4/mmm Li3XZ 0.092 0.788 Li16S3I2Br6O1 P4mm Li4XZ2 0.095 0.829 Li16S2I4Br4O2 P4mm Li4XZ2 0.081 0.561 Li24S2I4Cl4O6 Pmm2 Li3XZ 0.07 0.513 Li24Se4I2Cl6O4 Pm Li3XZ 0.093 0.82 Li24S2I2Cl6O6 Cmcm Li3XZ 0.069 0.638 Li24S4Br4Cl4O4 P4mm Li3XZ 0.084 0.508 Li16Br4Cl4O4 P4/nmm Li4XZ2 0 0.767 Li16Br6Cl2O4 P4mm Li4XZ2 0 0.579 Li24S6I4Cl4O2 Ama2 Li3XZ 0.082 0.659 Li16S2I6Br2O2 P4/mmm Li4XZ2 0.079 0.75 Li32Te4S4I16 P4_2/mmc Li4XZ2 0.089 0.651 Li24I8O8 Pm-3m Li3XZ 0.087 0.634 Li16Se1S3I4Br4 P4mm Li4XZ2 0.093 0.509 Li16S4I4Br4 P4mm Li4XZ2 0.086 0.519 Li32Se8I12Cl4 Cm Li4XZ2 0.069 0.597 Li32S4Br16O4 P4/mmm Li4XZ2 0.085 0.752 Li32Se6S2I16 P4/mmm Li4XZ2 0.082 0.592 Li16S2Br6Cl2O2 P4mm Li4XZ2 0.092 0.752 Li24Se2Br2Cl6O6 Pmm2 Li3XZ 0.072 0.558 Li32I4Br12O8 Pmm2 Li4XZ2 0.007 0.796 Li32I12Br4O8 P4mm Li4XZ2 0.013 0.536 Li16S1I2Cl6O3 P4mm Li4XZ2 0.064 0.511 Li16Se1Br6Cl2O3 P4mm Li4XZ2 0.069 0.769 Li24S4I2Br6O4 P4/nmm Li3XZ 0.087 0.627 Li24Se2S6I6Br2 Cmcm Li3XZ 0.091 0.857 Li24Se2I4Br4O6 Pmm2 Li3XZ 0.08 0.679 Li16S3I2Br6O1 P4mm Li4XZ2 0.091 0.509 S17  Li14Br2Cl4O4 P4mm Li7X2Z3 0.001 0.828 Li16S4I4Cl4 P4/mmm Li4XZ2 0.099 0.813 Li24S2Cl6O6F2 Amm2 Li3XZ 0.076 0.589 Li24Te2Br6Cl2O6 Pmm2 Li3XZ 0.085 0.782 Li16S1Br2Cl6O3 P4mm Li4XZ2 0.059 0.552 Li16S4I6Br2 P4/nmm Li4XZ2 0.074 0.695 Li24Se2I2Br6O6 Pmm2 Li3XZ 0.067 0.748 Li14Se2S2I4Br2 P4/mmm Li7X2Z3 0.099 0.674 Li24Se2I2Cl6O6 Cmmm Li3XZ 0.084 0.791 Li16Te1Br4Cl4O3 P4mm Li4XZ2 0.091 0.752 Li24S2I8O6 Im-3m Li3XZ 0.08 0.585 Li24S4Br4Cl4O4 P4mm Li3XZ 0.084 0.841 Li16Se1I6Br2O3 P4/mmm Li4XZ2 0.086 0.593 Li24S4Br2Cl6O4 Amm2 Li3XZ 0.092 0.622 Li16S3I6Br2O1 P4mm Li4XZ2 0.077 0.886 Li16S3I6Br2O1 P4/mmm Li4XZ2 0.083 0.829 Li24Cl8O8 Pm-3m Li3XZ 0 0.667 Li24Se6Br4Cl4O2 Amm2 Li3XZ 0.094 0.74 Li16S1I2Br6O3 P4mm Li4XZ2 0.053 0.85 Li16Br4Cl4O4 P4mm Li4XZ2 0 0.502 Li24S4I2Br6O4 P4mm Li3XZ 0.096 0.751 Li16S1I6Br2O3 P4mm Li4XZ2 0.056 0.603 Li24Se6S2I8 P4/mmm Li3XZ 0.094 0.696 Li16Se1I4Cl4O3 P4mm Li4XZ2 0.085 0.62 Li32I8Br8O8 P4/mmm Li4XZ2 0.014 0.604 Li24Se4I2Br6O4 Ama2 Li3XZ 0.092 0.642 Li32I12O8F4 P-4m2 Li4XZ2 0.085 0.535 Li24S4I2Cl6O4 Pm Li3XZ 0.078 0.771 Li24I6Br2O8 P4/mmm Li3XZ 0.073 0.53 Li14I2Cl4O4 I4mm Li7X2Z3 0.01 0.611 Li24I2Cl6O8 P4/mmm Li3XZ 0.026 0.589 Li24Br2Cl6O8 P4/mmm Li3XZ 0.002 0.744 Li16S1I4Br4O3 P4mm Li4XZ2 0.058 0.608 Li32I12Cl4O8 P4mm Li4XZ2 0.02 0.717 Li16Se1Br2Cl6O3 P4mm Li4XZ2 0.071 0.563 Li16I4Br4O4 P4/mmm Li4XZ2 0.008 0.669 Li16S2I4Cl4O2 P4mm Li4XZ2 0.095 0.588 Li24Te2I2Cl6O6 Pma2 Li3XZ 0.079 0.625 Li16I4Br4O4 P4mm Li4XZ2 0.011 0.55 Li24S4Br4Cl4O4 Pmm2 Li3XZ 0.071 0.537 Li32S4I16O4 P4_2/mmc Li4XZ2 0.05 0.577 Li16Te1I4Cl4O3 P4mm Li4XZ2 0.087 0.683 Li14I4Cl2O4 I4mm Li7X2Z3 0.051 0.587 S18  Li24Br4Cl4O8 P4/mmm Li3XZ 0.007 0.687 Li24S6I2Br6O2 Pma2 Li3XZ 0.082 0.552 Li24Se2Br2Cl6O6 Pmm2 Li3XZ 0.077 0.698 Li24Se4Br6Cl2O4 Pm Li3XZ 0.087 0.502 Li16I6Cl2O4 P4mm Li4XZ2 0.021 0.682 Li24S4I4Cl4O4 R3m Li3XZ 0.087 0.853 Li24Se4S4I8 Fm-3m Li3XZ 0.084 0.756 Li32Se4Br16O4 Amm2 Li4XZ2 0.078 0.743 Li32Br12Cl4O8 Pmm2 Li4XZ2 0 0.641 Li24Te4Se4I4Br4 Pmm2 Li3XZ 0.099 0.554 Li24Se6I2Br6O2 Pma2 Li3XZ 0.099 0.726 Li14S4I2Br4 P4mm Li7X2Z3 0.093 0.61 Li16Se1S3I6Br2 P4mm Li4XZ2 0.083 0.596 Li24S4I6Cl2O4 Cmm2 Li3XZ 0.084 0.571 Li24S2Cl6O6F2 Cmme Li3XZ 0.092 0.706 Li32Se2Cl16O6 Cmcm Li4XZ2 0.055 0.514 Li24S2I2Cl6O6 Cmme Li3XZ 0.068 0.555 Li16Br6Cl2O4 P4mm Li4XZ2 0 0.544 Li16Se2S2I6Br2 P4mm Li4XZ2 0.09 0.747 Li16I6Cl2O4 P4/nmm Li4XZ2 0.011 0.719 Li24Te2S6I2Br6 Pmm2 Li3XZ 0.098 0.786 Li16Cl4O4F4 P4/mmm Li4XZ2 0.078 0.7 Li16Se1Br2Cl6O3 P4mm Li4XZ2 0.075 0.753 Li16S2Br8O2 P4/nmm Li4XZ2 0.084 0.773 Li24S2I2Br6O6 P222_1 Li3XZ 0.057 0.889 Li24S6I2Cl6O2 Pmm2 Li3XZ 0.094 0.686 Li24Br4Cl4O8 Fm-3m Li3XZ 0.009 0.621 Li24Br8O8 Pm-3m Li3XZ 0.017 0.797 Li24S6I6Br2O2 Cmmm Li3XZ 0.087 0.554 Li32Se8I12Cl4 Cm Li4XZ2 0.067 0.695 Li14I2Cl4O4 I4/mmm Li7X2Z3 0.04 0.502 Li24Se2I4Cl4O6 Pm Li3XZ 0.084 0.726 Li16Se1S3I6Cl2 P4/mmm Li4XZ2 0.098 0.694 Li16Se1Br6Cl2O3 P4mm Li4XZ2 0.071 0.655 Li16I4Br4O4 P4/nmm Li4XZ2 0.008 0.642 Li24S4Br4Cl4O4 R3m Li3XZ 0.086 0.512 Li16S2I6Cl2O2 P4/mmm Li4XZ2 0.096 0.722 Li16Se2S2I6Br2 P4/mmm Li4XZ2 0.09 0.673 Li16Se1I2Cl6O3 P4mm Li4XZ2 0.074 0.504 Li24S8I4Br4 P4/mmm Li3XZ 0.091 0.756 Li24S2I8O6 P4/mmm Li3XZ 0.074 0.58 Li24S2I4Br4O6 P4_2/mcm Li3XZ 0.08 0.617 Li24Se4Br4Cl4O4 Pmm2 Li3XZ 0.098 0.75 S19  Li16Se1Br2Cl6O3 P4mm Li4XZ2 0.072 0.813 Li16S3I6Cl2O1 P4mm Li4XZ2 0.093 0.838 Li16Se1I4Cl4O3 P4mm Li4XZ2 0.09 0.706 Li16I4Br4O4 P4mm Li4XZ2 0.01 0.773 Li16Se1I2Cl6O3 P4mm Li4XZ2 0.089 0.769 Li24I2Cl6O8 Im-3m Li3XZ 0.031 0.642 Li16Se2S2I6Br2 P4mm Li4XZ2 0.09 0.82 Li16Te1I4Br4O3 P4mm Li4XZ2 0.081 0.609 Li14S4I4Br2 P4/mmm Li7X2Z3 0.081 0.828 Li16I6Cl2O4 P4/mmm Li4XZ2 0.024 0.842 Li16S1Br6Cl2O3 P4mm Li4XZ2 0.054 0.649 Li16Se1S3I6Cl2 P4mm Li4XZ2 0.097 0.662 Li16Te1Br4Cl4O3 P4mm Li4XZ2 0.088 0.579 Li32Br12O8F4 P4mm Li4XZ2 0.056 0.649 Li24S4I6Br2O4 Amm2 Li3XZ 0.078 0.641 Li16Br4Cl4O4 P4mm Li4XZ2 0 0.565 Li16Se1I4Cl4O3 P4mm Li4XZ2 0.081 0.705 Li24Se2I2Cl6O6 Amm2 Li3XZ 0.083 0.693 Li16Cl6O4F2 P4mm Li4XZ2 0.054 0.577 Li14S2Br6O2 P4/nmm Li7X2Z3 0.089 0.82 Li16Se1Br2Cl6O3 P4mm Li4XZ2 0.07 0.584 Li24S6I6Br2O2 Pma2 Li3XZ 0.081 0.549 Li24S6I6Cl2O2 Pmm2 Li3XZ 0.087 0.554 Li14Br4Cl2O4 P4/mmm Li7X2Z3 0.008 0.545 Li16I6Cl2O4 P4/nmm Li4XZ2 0.023 0.693 Li24Se2Cl6O6F2 Pma2 Li3XZ 0.099 0.71 Li16Se2I8O2 P4/mmm Li4XZ2 0.096 0.503 Li16Se1S3I6Br2 P4mm Li4XZ2 0.083 0.73 Li24S4I4Br4O4 C2 Li3XZ 0.08 0.764 Li14S2I2Br4O2 P4mm Li7X2Z3 0.1 0.879 Li16Se1I2Br6O3 P4mm Li4XZ2 0.067 0.718 Li24I6Br2O8 P4/mmm Li3XZ 0.073 0.704 Li24S6I2Br6O2 Cmcm Li3XZ 0.073 0.604 Li16S1I6Cl2O3 P4mm Li4XZ2 0.063 0.731 Li16Se2I6Cl2O2 P4mm Li4XZ2 0.099 0.548 Li16S1I2Br6O3 P4mm Li4XZ2 0.054 0.586 Li14I4Cl2O4 P4mm Li7X2Z3 0.033 0.813 Li24Cl4O8F4 P4/mmm Li3XZ 0.09 0.546 Li14S2I4Cl2O2 P4mm Li7X2Z3 0.097 0.838 Li16S3I6Br2O1 P4/mmm Li4XZ2 0.08 0.525 Li16S1Br4Cl4O3 P4mm Li4XZ2 0.059 0.812 Li16Se1S3I6Cl2 P4mm Li4XZ2 0.097 0.835 Li16S1I4Cl4O3 P4mm Li4XZ2 0.073 0.662 S20  Li16S2I6Br2O2 P4mm Li4XZ2 0.074 0.709 Li16S1I2Br6O3 P4/mmm Li4XZ2 0.061 0.72 Li14I2Br4O4 I4/mmm Li7X2Z3 0.039 0.629 Li24I4Cl4O8 Pm-3m Li3XZ 0.051 0.577 Li16Se1I8O3 P4/mmm Li4XZ2 0.074 0.63 Li24Se2S6I8 Im-3m Li3XZ 0.077 0.683 Li16Br6O4F2 P4mm Li4XZ2 0.07 0.751 Li32S2Br16O6 P4/mmm Li4XZ2 0.035 0.549 Li24Se2I4Cl4O6 Pm Li3XZ 0.084 0.597 Li16Se1S3I6Cl2 P4mm Li4XZ2 0.098 0.521 Li32S8I12Cl4 P4mm Li4XZ2 0.081 0.621 Li16Se3S1I6Br2 P4mm Li4XZ2 0.096 0.706 Li16S2I4Br4O2 P4mm Li4XZ2 0.076 0.557 Li16S3I2Br6O1 P4/mmm Li4XZ2 0.093 0.595 Li24S2I4Cl4O6 Cmmm Li3XZ 0.091 0.737 Li16Se1Br6Cl2O3 P4mm Li4XZ2 0.067 0.644 Li24S4Br2Cl6O4 Cmm2 Li3XZ 0.088 0.757 Li16Br6Cl2O4 P4/mmm Li4XZ2 0 0.636 Li32S8Br12Cl4 P-4m2 Li4XZ2 0.075 0.695 Li32S8I12F4 Cm Li4XZ2 0.098 0.871 Li24S4I6Br2O4 P4mm Li3XZ 0.093 0.605 Li16S1I2Br6O3 P4mm Li4XZ2 0.052 0.528 Li24S4I4Br4O4 P4mm Li3XZ 0.095 0.572 Li16Se1I2Br6O3 P4mm Li4XZ2 0.065 0.678 Li24Se6I6Br2O2 Pmm2 Li3XZ 0.096 0.744 Li24S6I4Br4O2 Pmma Li3XZ 0.082 0.785 Li24Se2I6Br2O6 Amm2 Li3XZ 0.089 0.678 Li32S8Br12F4 Cm Li4XZ2 0.093 0.736 Li32S8I4Br12 P4mm Li4XZ2 0.075 0.607 Li14Br2Cl4O4 I4mm Li7X2Z3 0 0.742 Li16S1Br4Cl4O3 P4mm Li4XZ2 0.058 0.5 Li24S2I2Cl6O6 P222_1 Li3XZ 0.067 0.62 Li24Te2I2Br6O6 Pmm2 Li3XZ 0.085 0.808 Li16I4Cl4O4 P4/nmm Li4XZ2 0.008 0.725 Li24Se2S6I6Br2 Pma2 Li3XZ 0.089 0.626 Li32S8I12Cl4 Cm Li4XZ2 0.062 0.585 Li16S2I6Cl2O2 P4mm Li4XZ2 0.091 0.872 Li24Se2Br6Cl2O6 Cmmm Li3XZ 0.097 0.667 Li24S2Br4Cl4O6 Pmma Li3XZ 0.055 0.767 Li32S6Cl16O2 Cmcm Li4XZ2 0.085 0.825 Li14S4I2Br4 P4/nmm Li7X2Z3 0.096 0.582 Li16Se1Br2Cl6O3 P4mm Li4XZ2 0.07 0.624 Li32I16O8 I4/mmm Li4XZ2 0.013 0.82 S21  Li16S3I2Br6O1 P4mm Li4XZ2 0.091 0.571 Li32S8I8Cl8 Cm Li4XZ2 0.059 0.573 Li24Se4I6Br2O4 Cmm2 Li3XZ 0.095 0.712 Li24S4I2Cl6O4 Pmm2 Li3XZ 0.095 0.78 Li32Se2Br16O6 Cmcm Li4XZ2 0.048 0.523 Li14I4Br2O4 P4mm Li7X2Z3 0.031 0.521 Li32Cl12O8F4 P-4m2 Li4XZ2 0.036 0.862 Li16I6Br2O4 P4/mmm Li4XZ2 0.015 0.652 Li24S6I6Cl2O2 Cmcm Li3XZ 0.079 0.668 Li24Se4I6Cl2O4 Amm2 Li3XZ 0.095 0.65 Li16Cl6O4F2 P4/mmm Li4XZ2 0.055 0.718 Li16S2Br4Cl4O2 P4mm Li4XZ2 0.095 0.762 Li32Br4O8F12 Cm Li4XZ2 0.084 0.699 Li24S8I4Br4 P4/mmm Li3XZ 0.091 0.674 Li32Te8I8Cl8 Cm Li4XZ2 0.099 0.667 Li16Se1I6Br2O3 P4mm Li4XZ2 0.068 0.577 Li16S1I6Br2O3 P4mm Li4XZ2 0.059 0.669 Li16S2I6Cl2O2 P4mm Li4XZ2 0.085 0.68 Li16Se1I6Cl2O3 P4mm Li4XZ2 0.07 0.733 Li16Br4Cl4O4 P4mm Li4XZ2 0 0.689 Li16S1I4Cl4O3 P4mm Li4XZ2 0.067 0.804 Li16Te1Br2Cl6O3 P4mm Li4XZ2 0.09 0.634 Li24Se4I8O4 P4/mmm Li3XZ 0.096 0.709 Li14Br2Cl4O4 P4/mmm Li7X2Z3 0 0.765 Li16S4I4Br4 I4mm Li4XZ2 0.086 0.646 Li14Se2S2I4Br2 I4mm Li7X2Z3 0.099 0.671 Li24S2Br6O6F2 Pmm2 Li3XZ 0.086 0.828 Li16S2Br6Cl2O2 P4/mmm Li4XZ2 0.096 0.576 Li24S2Br2Cl6O6 Pma2 Li3XZ 0.054 0.762 Li16S2I2Br6O2 P4mm Li4XZ2 0.084 0.604 Li32Br12Cl4O8 P4mm Li4XZ2 0 0.609 Li16Se1I2Br6O3 P4mm Li4XZ2 0.072 0.651 Li9S2I2Br1O1 P4/mmm Li3XZ 0.097 0.625 Li14Se2S2I4Br2 P4mm Li7X2Z3 0.096 0.589 Li24S2Br6O6F2 Cmcm Li3XZ 0.097 0.8 Li24Se2Br6Cl2O6 Cmme Li3XZ 0.064 0.559 Li16I4Br4O4 P4/mmm Li4XZ2 0.014 0.564 Li24S6Br4Cl4O2 Ama2 Li3XZ 0.078 0.725 Li24S4I8O4 P4_2/mmc Li3XZ 0.082 0.6 Li24S6I2Br6O2 Pma2 Li3XZ 0.095 0.73 Li16S1I6Cl2O3 P4mm Li4XZ2 0.072 0.752 Li14Se2S2I6 P4/nmm Li7X2Z3 0.085 0.739 Li24S8I6Cl2 P4/mmm Li3XZ 0.094 0.543 S22  Li32S8I16 I4/mmm Li4XZ2 0.062 0.814 Li16S1I4Cl4O3 P4mm Li4XZ2 0.075 0.518 Li14S2I2Br4O2 P4mm Li7X2Z3 0.088 0.712 Li16Se1I2Br6O3 P4mm Li4XZ2 0.067 0.58 Li16S1Br2Cl6O3 P4mm Li4XZ2 0.057 0.761 Li24S2Cl6O6F2 P222_1 Li3XZ 0.089 0.822 Li24S6I4Cl4O2 Pmm2 Li3XZ 0.097 0.854 Li24Se4S4I4Cl4 C2 Li3XZ 0.082 0.632 Li24Se2I6Br2O6 Cmme Li3XZ 0.08 0.66 Li16I4Br4O4 P4mm Li4XZ2 0.013 0.776 Li24Cl4O8F4 Pm-3m Li3XZ 0.086 0.552 Li16Se1I4Cl4O3 P4mm Li4XZ2 0.084 0.776 Li24S4Br8O4 P4/mmm Li3XZ 0.096 0.569 Li24Se4I4Br4O4 Pmm2 Li3XZ 0.099 0.834 Li32Te8I12Cl4 P1 Li4XZ2 0.07 0.773 Li24Se2I4Br4O6 Cmm2 Li3XZ 0.071 0.825 Li24Se4I4Cl4O4 Cm Li3XZ 0.084 0.653 Li24I6Br2O8 Im-3m Li3XZ 0.074 0.684 Li16S1Br6Cl2O3 P4mm Li4XZ2 0.062 0.774 Li24S4Br6Cl2O4 Pm Li3XZ 0.069 0.791 Li24S2I2Br6O6 Amm2 Li3XZ 0.068 0.795 Li24S2I4Br4O6 Amm2 Li3XZ 0.074 0.659 Li32S6Br16O2 Cmcm Li4XZ2 0.075 0.811 Li24S2Br4Cl4O6 Amm2 Li3XZ 0.068 0.656 Li32I4Br12O8 Cm Li4XZ2 0.005 0.596 Li16Br2Cl6O4 P4/nmm Li4XZ2 0 0.69 Li16I2Br6O4 P4/nmm Li4XZ2 0.006 0.607 Li16Cl6O4F2 P4/nmm Li4XZ2 0.054 0.666 Li14S2I4Cl2O2 P4mm Li7X2Z3 0.094 0.764 Li16Se1Br6Cl2O3 P4/mmm Li4XZ2 0.089 0.697 Li16Cl4O4F4 P4mm Li4XZ2 0.097 0.6 Li24Se2I6Br2O6 Pmm2 Li3XZ 0.075 0.626 Li16Se3S1I6Br2 P4mm Li4XZ2 0.096 0.622 Li24Se2I4Br4O6 Pm Li3XZ 0.084 0.75 Li24S4I6Br2O4 Ama2 Li3XZ 0.079 0.799 Li16S1I2Cl6O3 P4mm Li4XZ2 0.074 0.576 Li24S2Br6O6F2 Cmme Li3XZ 0.091 0.648 Li16Te1Br6Cl2O3 P4mm Li4XZ2 0.087 0.742 Li16Se1Br4Cl4O3 P4mm Li4XZ2 0.071 0.784 Li24Te2S6I4Br4 Ama2 Li3XZ 0.093 0.58 Li16Se1Br8O3 P4/mmm Li4XZ2 0.084 0.652 Li16Se1I2Cl6O3 P4mm Li4XZ2 0.078 0.712 Li24S4Br2Cl6O4 P4/nmm Li3XZ 0.083 0.697 S23  Li32Br12Cl4O8 Cm Li4XZ2 0 0.502 Li16S4I6Cl2 P4mm Li4XZ2 0.089 0.756 Li16S4I4Br4 P4mm Li4XZ2 0.084 0.585 Li32Se4S4Br16 P4_2/mmc Li4XZ2 0.087 0.666 Li16I4Br4O4 P4mm Li4XZ2 0.011 0.545 Li24Se4I2Cl6O4 Ama2 Li3XZ 0.097 0.59 Li16Se1Br4Cl4O3 P4mm Li4XZ2 0.073 0.54 Li24S4I6Br2O4 Pmm2 Li3XZ 0.092 0.692 Li24Se2S6I6Br2 Pmm2 Li3XZ 0.091 0.681 Li32I8O8F8 Cm Li4XZ2 0.097 0.724 Li32Se8I12Br4 Cm Li4XZ2 0.06 0.712 Li16Se3S1I6Br2 P4/mmm Li4XZ2 0.096 0.881 Li32Br4Cl12O8 P4mm Li4XZ2 0 0.65 Li16I2Br6O4 P4/mmm Li4XZ2 0.007 0.894 Li16Se3S1I6Br2 P4mm Li4XZ2 0.094 0.651 Li16S1I6Br2O3 P4mm Li4XZ2 0.052 0.637 Li16S3I2Br6O1 P4mm Li4XZ2 0.092 0.789 Li16S1I6Cl2O3 P4/mmm Li4XZ2 0.076 0.719 Li24Se4I4Br4O4 R3m Li3XZ 0.092 0.882 Li32Br12Cl4O8 Cm Li4XZ2 0 0.598 Li16S1I2Br6O3 P4mm Li4XZ2 0.056 0.787 Li16S1I6Br2O3 P4mm Li4XZ2 0.053 0.835 Li24S4I4Br4O4 C2 Li3XZ 0.08 0.604 Li24S6I4Cl4O2 Pm Li3XZ 0.08 0.652 Li24S8I4Br4 P4/mmm Li3XZ 0.09 0.767 Li14Se2S2I6 I4mm Li7X2Z3 0.085 0.783 Li16S1I4Br4O3 P4mm Li4XZ2 0.061 0.654 Li24Se2I2Br6O6 Pma2 Li3XZ 0.065 0.648 Li16Se1I4Cl4O3 P4mm Li4XZ2 0.073 0.51 Li16S4I6Cl2 P4/mmm Li4XZ2 0.089 0.666 Li24Te2I6Br2O6 Pma2 Li3XZ 0.088 0.732 Li24Br6O8F2 P4/mmm Li3XZ 0.066 0.557 Li24S4I2Br6O4 C2/c Li3XZ 0.078 0.803 Li16S1I4Cl4O3 P4mm Li4XZ2 0.065 0.622 Li16S3I4Br4O1 P4mm Li4XZ2 0.091 0.841 Li14S2I4Br2O2 P4mm Li7X2Z3 0.083 0.56 Li24S2Br6Cl2O6 Pma2 Li3XZ 0.055 0.665 Li24S4I6Br2O4 P2 Li3XZ 0.078 0.522 Li32S4Br16O4 P4_2/mmc Li4XZ2 0.064 0.764 Li16Se1I2Br6O3 P4/mmm Li4XZ2 0.089 0.607 Li32S8I4Br12 P4mm Li4XZ2 0.093 0.564 Li24S2I6Br2O6 Amm2 Li3XZ 0.079 0.532 Li24S2Cl8O6 Im-3m Li3XZ 0.061 0.552 S24  Li24Se4I2Br6O4 C2/c Li3XZ 0.096 0.785 Li16S1Cl8O3 P4/mmm Li4XZ2 0.067 0.793 Li16S1Br2Cl6O3 P4mm Li4XZ2 0.058 0.589 Li24S2I6Cl2O6 Cmcm Li3XZ 0.087 0.571 Li24Se6I6Br2O2 Pma2 Li3XZ 0.099 0.799 Li24S2I4Cl4O6 P4_2/mcm Li3XZ 0.091 0.667 Li24S6I6Cl2O2 P222_1 Li3XZ 0.096 0.646 Li24S4Cl6O4F2 Pm Li3XZ 0.094 0.519 Li24S2Br2Cl6O6 Cmcm Li3XZ 0.05 0.57 Li16S3I4Br4O1 P4mm Li4XZ2 0.089 0.624 Li16Se1I6Br2O3 P4mm Li4XZ2 0.065 0.675 Li9I2Cl1O3 P4/mmm Li3XZ 0.063 0.55 Li24S6I6Cl2O2 Pma2 Li3XZ 0.086 0.744 Li24Te2Br4Cl4O6 P4mm Li3XZ 0.086 0.567 Li16Te1Br2Cl6O3 P4mm Li4XZ2 0.093 0.756 Li24Se4I6Br2O4 C2/c Li3XZ 0.095 0.681 Li16S2I6Br2O2 P4mm Li4XZ2 0.074 0.854 Li16S1Br6Cl2O3 P4mm Li4XZ2 0.057 0.556 Li32I4Br12O8 P4mm Li4XZ2 0.008 0.64 Li9S1I3O2 P4/mmm Li3XZ 0.098 0.752 Li32I12Cl4O8 Cm Li4XZ2 0.019 0.848 Li14Br4O4F2 P4mm Li7X2Z3 0.081 0.76 Li16Te1I6Br2O3 P4mm Li4XZ2 0.083 0.671 Li24Se2I6Cl2O6 P222_1 Li3XZ 0.085 0.575 Li16S2Br4Cl4O2 P4mm Li4XZ2 0.095 0.55 Li16Cl6O4F2 P4/mmm Li4XZ2 0.054 0.741 Li32Te6S2I16 Cmcm Li4XZ2 0.096 0.61 Li16Se1S3I6Br2 P4mm Li4XZ2 0.083 0.698 Li16Se1I4Br4O3 P4mm Li4XZ2 0.071 0.639 Li14S2I6O2 I4mm Li7X2Z3 0.077 0.834 Li32S2Br16O6 Cmcm Li4XZ2 0.033 0.819 Li24Cl6O8F2 P4/mmm Li3XZ 0.044 0.654 Li32Br4Cl12O8 Pmm2 Li4XZ2 0 0.737 Li16I4Cl4O4 P4/mmm Li4XZ2 0.008 0.61 Li32Se8I8Cl8 Cm Li4XZ2 0.073 0.662 Li24Se2Br4Cl4O6 Ama2 Li3XZ 0.071 0.857 Li16I6O4F2 P4mm Li4XZ2 0.098 0.595 Li32Br8Cl8O8 Pmm2 Li4XZ2 0 0.755 Li16Cl6O4F2 P4mm Li4XZ2 0.054 0.722 Li24Se2S6I6Br2 Cmmm Li3XZ 0.089 0.642 Li14Cl4O4F2 P4/mmm Li7X2Z3 0.067 0.576 Li32Se4Cl16O4 P4_2/mmc Li4XZ2 0.099 0.782 Li24Se4S4I8 P4/mmm Li3XZ 0.086 0.572 S25  Li24S4Br2Cl6O4 Pm Li3XZ 0.072 0.711 Li24Se6I6Br2O2 Cmcm Li3XZ 0.088 0.615 Li32Se8I12Cl4 P4mm Li4XZ2 0.096 0.609 Li16I6Br2O4 P4mm Li4XZ2 0.014 0.571 Li16S4I6Br2 P4mm Li4XZ2 0.074 0.515 Li16S1Br6Cl2O3 P4mm Li4XZ2 0.054 0.627 Li9S1I1Br2O2 P4mm Li3XZ 0.086 0.805 Li24S4Cl8O4 Fm-3m Li3XZ 0.081 0.698 Li24Se2I6Br2O6 Pma2 Li3XZ 0.089 0.694 Li32Te2I16O6 P4/mmm Li4XZ2 0.074 0.595 Li32I4Cl12O8 Cm Li4XZ2 0.005 0.702 Li24Se2Br8O6 Im-3m Li3XZ 0.076 0.566 Li24S4I4Cl4O4 Cm Li3XZ 0.076 0.61 Li16Se2I8O2 P4/nmm Li4XZ2 0.095 0.687 Li16S3Br8O1 P4/mmm Li4XZ2 0.097 0.813 Li24S6I6Br2O2 Cmcm Li3XZ 0.072 0.568 Li14Br4O4F2 P4/nmm Li7X2Z3 0.059 0.827 Li32Te2Cl16O6 Cmcm Li4XZ2 0.079 0.771 Li16Se1S3I4Br4 P4mm Li4XZ2 0.092 0.662 Li32Te4I16O4 Cmmm Li4XZ2 0.095 0.646 Li16Se1I6Br2O3 P4mm Li4XZ2 0.074 0.668 Li16S2I4Cl4O2 P4mm Li4XZ2 0.094 0.709 Li32S8I12Cl4 Cm Li4XZ2 0.057 0.652 Li16Br2Cl6O4 P4/mmm Li4XZ2 0 0.624 Li24S2I6Br2O6 P222_1 Li3XZ 0.07 0.728 Li24Br4O8F4 P4/mmm Li3XZ 0.1 0.807 Li16Se1I2Cl6O3 P4mm Li4XZ2 0.081 0.805 Li16S1Br2Cl6O3 P4/mmm Li4XZ2 0.068 0.654 Li24S4I6Br2O4 Pm Li3XZ 0.075 0.576 Li24S6Br6Cl2O2 Pma2 Li3XZ 0.086 0.826 Li16S1Br4Cl4O3 P4/mmm Li4XZ2 0.069 0.548 Li14Br4Cl2O4 I4/mmm Li7X2Z3 0 0.63 Li16Se1S3I6Br2 P4/mmm Li4XZ2 0.083 0.549 Li32Te6Se2I16 Cmcm Li4XZ2 0.099 0.543 Li24S6I2Br6O2 Cmmm Li3XZ 0.1 0.701 Li24S2Cl6O6F2 Cmcm Li3XZ 0.079 0.667 Li24S6I8O2 P4/mmm Li3XZ 0.079 0.702 Li24S2Cl4O6F4 Pm Li3XZ 0.097 0.526 Li32S8I4Cl12 Cm Li4XZ2 0.061 0.631 Li14S2I4Br2O2 P4/mmm Li7X2Z3 0.098 0.709 Li16Se2S2I4Br4 P4mm Li4XZ2 0.1 0.561 Li24Se6I6Cl2O2 Cmcm Li3XZ 0.094 0.716 Li16I4Cl4O4 P4mm Li4XZ2 0.019 0.805 S26  Li24Se2I4Cl4O6 Pmm2 Li3XZ 0.08 0.769 Li14S4I4Br2 I4/mmm Li7X2Z3 0.085 0.571 Li32Te8I4Br12 Cm Li4XZ2 0.092 0.682 Li24S2Br6O6F2 P222_1 Li3XZ 0.093 0.774 Li24S4I6Br2O4 P4/nmm Li3XZ 0.094 0.585 Li24S4Br4Cl4O4 C2 Li3XZ 0.064 0.796 Li24S4I4Br4O4 Pmm2 Li3XZ 0.078 0.767 Li24S4Br8O4 P4/mmm Li3XZ 0.079 0.585 Li24Te2Br2Cl6O6 Pmm2 Li3XZ 0.088 0.539 Li14S2Br6O2 P4/mmm Li7X2Z3 0.094 0.758 Li16Se1I4Br4O3 P4mm Li4XZ2 0.075 0.798 Li24Se4I4Br4O4 C2 Li3XZ 0.084 0.686 Li24Se4I6Cl2O4 P2 Li3XZ 0.098 0.709 Li16Se1I6Cl2O3 P4mm Li4XZ2 0.075 0.702 Li32S8I4Cl12 P1 Li4XZ2 0.058 0.68 Li32I8Br8O8 Cm Li4XZ2 0.013 0.77 Li24S2Br6O6F2 Cmmm Li3XZ 0.09 0.57 Li24Se2I4Br4O6 Ama2 Li3XZ 0.084 0.764 Li32S8I8Br8 Cm Li4XZ2 0.055 0.756 Li16Se1Br6Cl2O3 P4mm Li4XZ2 0.068 0.693 Li24S4Br6Cl2O4 P2 Li3XZ 0.075 0.675 Li24Se2S6I6Cl2 Cmmm Li3XZ 0.087 0.552 Li16Se1S3I6Cl2 P4mm Li4XZ2 0.097 0.554 Li14I4Br2O4 P4/mmm Li7X2Z3 0.045 0.812 Li16Br6O4F2 P4/nmm Li4XZ2 0.043 0.689 Li16Te1I2Br6O3 P4mm Li4XZ2 0.086 0.568 Li24Se2Br6Cl2O6 Pmm2 Li3XZ 0.072 0.676 Li24S2I4Cl4O6 Pmma Li3XZ 0.084 0.75 Li14I4Cl2O4 I4/mmm Li7X2Z3 0.012 0.553 Li9S1I1Br2O2 P4/mmm Li3XZ 0.096 0.795 Li16Se1S3I2Br6 P4mm Li4XZ2 0.1 0.693 Li16S4I2Br6 P4mm Li4XZ2 0.092 0.76 Li24S4I4Br4O4 P4mm Li3XZ 0.094 0.66 Li24Br4Cl4O8 P4_2/mmc Li3XZ 0.008 0.577 Li16I2Cl6O4 P4mm Li4XZ2 0.008 0.617 Li16Se1I6Cl2O3 P4mm Li4XZ2 0.085 0.762 Li16S1Br4Cl4O3 P4mm Li4XZ2 0.061 0.544 Li24S4I4Br4O4 P4/nmm Li3XZ 0.096 0.577 Li24S8I6Br2 P4/mmm Li3XZ 0.08 0.51 Li24S2Cl8O6 P4/mmm Li3XZ 0.055 0.606 Li24S4I4Br4O4 P4mm Li3XZ 0.094 0.776 Li16S2Br6Cl2O2 P4mm Li4XZ2 0.092 0.688 Li16Se3S1I6Br2 P4mm Li4XZ2 0.096 0.596 S27  Li24S2Br4Cl4O6 Cmmm Li3XZ 0.069 0.609 Li32I8O8F8 Cm Li4XZ2 0.096 0.654 Li16I6Br2O4 P4/mmm Li4XZ2 0.015 0.721 Li24S4Br4Cl4O4 Cm Li3XZ 0.062 0.81 Li24Se2Br4Cl4O6 Cmm2 Li3XZ 0.073 0.614 Li32S8I12F4 Cm Li4XZ2 0.096 0.765 Li32I12Br4O8 P1 Li4XZ2 0.013 0.655 Li16S2I6Br2O2 P4mm Li4XZ2 0.078 0.88 Li16S2I2Br6O2 P4/mmm Li4XZ2 0.088 0.728 Li32I8Br8O8 Pmm2 Li4XZ2 0.012 0.696                        S28   Table S3. List of candidate solid state reactions for Pm3̅m Li3OCl inverse-perovskite compound based on a data-driven approach in Reference 76 of the main text. Reactions are summarized with their number of competing phases that formed aside from the target phase, nucleation barrier based on classical nucleation theory, reaction enthalpy, and multi-objective decision-making metric called TOPSIS score. Compound tags in parenthesis indicate the Materials Project ID. Number of competing phases Nucleation barrier / a.u. Reaction summary Enthalpy / eV TOPSIS score 3 0.785 0.5 C(mp-569304) + -0.5 CO2(mp-20066) + 1.0 Li2O2(mp-841) + 1.0 LiCl(mp-1185319) -0.397 0.909 3 0.789 -0.48 CO2(mp-20066) + 0.98 Li2O2(mp-841) + 0.04 LiC12(mp-1021323) + 1.0 LiCl(mp-1185319) -0.404 0.909 3 1.2 -24.0 CO2(mp-20066) + 2.0 LiC12(mp-1021323) + 1.0 LiCl(mp-1185319) + 24.5 O2(mp-12957) -24.337 0.87 4 0.677 1.0 ClO2(mp-23207) + 1.5 Li2O(mp-1960) + -1.25 O2(mp-12957) 0.11 0.86 5 0.315 -1.7143 CO2(mp-20066) + 1.0 ClO3(mp-22869) + 1.4286 Li2O(mp-1960) + 0.1429 LiC12(mp-1021323) -1.566 0.816 5 0.316 1.75 C(mp-569304) + -1.75 CO2(mp-20066) + 1.0 ClO3(mp-22869) + 1.5 Li2O(mp-1960) -1.514 0.816 5 0.33 -1.2245 CO2(mp-20066) + 1.0 ClO2(mp-23207) + 1.449 Li2O(mp-1960) + 0.102 LiC12(mp-1021323) -1.132 0.816 5 0.33 1.25 C(mp-569304) + -1.25 CO2(mp-20066) + 1.0 ClO2(mp-23207) + 1.5 Li2O(mp-1960) -1.095 0.816 5 0.611 2.0 C(mp-569304) + -2.0 CO2(mp-20066) + 1.0 ClO2(mp-23207) + 1.5 Li2O2(mp-841) -1.697 0.808 5 0.611 -1.92 CO2(mp-20066) + 1.0 ClO2(mp-23207) + 1.42 Li2O2(mp-841) + 0.16 LiC12(mp-1021323) -1.723 0.808 6 0.312 -1.9592 CO2(mp-20066) + 0.5 Cl2O7(mp-31050) + 1.4184 Li2O(mp-1960) + 0.1633 LiC12(mp-1021323) -1.812 0.767 6 0.312 2.0 C(mp-569304) + -2.0 CO2(mp-20066) + 0.5 Cl2O7(mp-31050) + 1.5 Li2O(mp-1960) -1.753 0.767 6 0.447 0.5 Cl2O7(mp-31050) + 1.5 Li2O(mp-1960) + -2.0 O2(mp-12957) 0.175 0.764 6 0.502 1.0 ClO3(mp-22869) + 1.5 Li2O(mp-1960) + -1.75 O2(mp-12957) 0.173 0.762 6 0.606 2.75 C(mp-569304) + -2.75 CO2(mp-20066) + 0.5 Cl2O7(mp-31050) + 1.5 Li2O2(mp-841) -2.355 0.759 6 0.606 -2.64 CO2(mp-20066) + 0.5 Cl2O7(mp-31050) + 1.39 Li2O2(mp-841) + 0.22 LiC12(mp-1021323) -2.39 0.759 6 0.607 2.5 C(mp-569304) + -2.5 CO2(mp-20066) + 1.0 ClO3(mp-22869) + 1.5 Li2O2(mp-841) -2.116 0.759 S29  6 0.607 -2.4 CO2(mp-20066) + 1.0 ClO3(mp-22869) + 1.4 Li2O2(mp-841) + 0.2 LiC12(mp-1021323) -2.148 0.759 6 0.677 0.5 Cl2O7(mp-31050) + 1.5 Li2O2(mp-841) + -2.75 O2(mp-12957) 0.296 0.756 6 0.698 1.0 ClO3(mp-22869) + 1.5 Li2O2(mp-841) + -2.5 O2(mp-12957) 0.294 0.755 6 0.752 1.0 ClO2(mp-23207) + 1.5 Li2O2(mp-841) + -2.0 O2(mp-12957) 0.231 0.753 5 2.965 -3.1429 CO2(mp-20066) + 1.0 ClO3(mp-22869) + 1.4286 Li2CO3(mp-3054) + 0.1429 LiC12(mp-1021323) -0.847 0.615 5 2.97 1.75 C(mp-569304) + -3.25 CO2(mp-20066) + 1.0 ClO3(mp-22869) + 1.5 Li2CO3(mp-3054) -0.759 0.615 5 3.017 -2.6735 CO2(mp-20066) + 1.0 ClO2(mp-23207) + 1.449 Li2CO3(mp-3054) + 0.102 LiC12(mp-1021323) -0.402 0.61 5 3.026 1.25 C(mp-569304) + -2.75 CO2(mp-20066) + 1.0 ClO2(mp-23207) + 1.5 Li2CO3(mp-3054) -0.34 0.609 2 3.724 1.0 Li2O2(mp-841) + 1.0 LiCl(mp-1185319) + -0.5 O2(mp-12957) 0.085 0.598 6 2.95 -3.3776 CO2(mp-20066) + 0.5 Cl2O7(mp-31050) + 1.4184 Li2CO3(mp-3054) + 0.1633 LiC12(mp-1021323) -1.098 0.587 6 2.954 2.0 C(mp-569304) + -3.5 CO2(mp-20066) + 0.5 Cl2O7(mp-31050) + 1.5 Li2CO3(mp-3054) -0.997 0.587 6 3.38 -1.5 CO2(mp-20066) + 0.5 Cl2O7(mp-31050) + 1.5 Li2CO3(mp-3054) + -2.0 O2(mp-12957) 0.93 0.543 6 3.507 -1.5 CO2(mp-20066) + 1.0 ClO3(mp-22869) + 1.5 Li2CO3(mp-3054) + -1.75 O2(mp-12957) 0.928 0.529 6 3.837 -1.5 CO2(mp-20066) + 1.0 ClO2(mp-23207) + 1.5 Li2CO3(mp-3054) + -1.25 O2(mp-12957) 0.865 0.493 2 6.371 -1.0 CO2(mp-20066) + 1.0 Li2CO3(mp-3054) + 1.0 LiCl(mp-1185319) 0.508 0.35 7 7.901 -36.0 CO2(mp-20066) + 0.5 Cl2O7(mp-31050) + 3.0 LiC12(mp-1021323) + 34.75 O2(mp-12957) -36.336 0 7 7.901 -36.0 CO2(mp-20066) + 1.0 ClO3(mp-22869) + 3.0 LiC12(mp-1021323) + 35.0 O2(mp-12957) -36.339 0 7 7.901 -36.0 CO2(mp-20066) + 1.0 ClO2(mp-23207) + 3.0 LiC12(mp-1021323) + 35.5 O2(mp-12957) -36.401 0        S30   Table S4. List of candidate solid state reactions for I4/mmm Li4OBr2 inverse-perovskite compound based on a data-driven approach in Reference 76 of the main text. Reactions are summarized with their number of competing phases that formed aside from the target phase, nucleation barrier based on classical nucleation theory, reaction enthalpy, and multi-objective decision-making metric called TOPSIS score. Compound tags in parenthesis indicate the Materials Project ID. Number of competing phases Nucleation barrier / a.u. Reaction summary Enthalpy / eV TOPSIS score 2 1.224 0.5 C(mp-569304) + -0.5 CO2(mp-20066) + 1.0 Li2O2(mp-841) + 2.0 LiBr(mp-976280) -0.289 0.894 2 1.237 -0.48 CO2(mp-20066) + 0.98 Li2O2(mp-841) + 2.0 LiBr(mp-976280) + 0.04 LiC12(mp-1021323) -0.293 0.894 2 10.54 1.0 Li2O2(mp-841) + 2.0 LiBr(mp-976280) + -0.5 O2(mp-12957) 0.056 0.894 2 17.064 -1.0 CO2(mp-20066) + 1.0 Li2CO3(mp-3054) + 2.0 LiBr(mp-976280) 0.358 0.894 4 0.808 1.0 Br2O3(mp-28933) + 2.0 Li2O(mp-1960) + -2.0 O2(mp-12957) 0.136 0.804 4 0.827 1.0 Br2O3(mp-28933) + 2.0 Li2O2(mp-841) + -3.0 O2(mp-12957) 0.251 0.804 4 0.901 -24.0 CO2(mp-20066) + 2.0 LiBr(mp-976280) + 2.0 LiC12(mp-1021323) + 24.5 O2(mp-12957) -17.388 0.804 4 4.306 1.0 Br2O3(mp-28933) + -2.0 CO2(mp-20066) + 2.0 Li2CO3(mp-3054) + -2.0 O2(mp-12957) 0.855 0.804 5 0.339 1.0 Br2O3(mp-28933) + -1.9592 CO2(mp-20066) + 1.9184 Li2O(mp-1960) + 0.1633 LiC12(mp-1021323) -1.284 0.766 5 0.34 1.0 Br2O3(mp-28933) + 2.0 C(mp-569304) + -2.0 CO2(mp-20066) + 2.0 Li2O(mp-1960) -1.241 0.766 5 0.616 1.0 Br2O3(mp-28933) + 3.0 C(mp-569304) + -3.0 CO2(mp-20066) + 2.0 Li2O2(mp-841) -1.815 0.766 5 0.617 1.0 Br2O3(mp-28933) + -2.88 CO2(mp-20066) + 1.88 Li2O2(mp-841) + 0.24 LiC12(mp-1021323) -1.842 0.766 5 3.061 1.0 Br2O3(mp-28933) + -3.8776 CO2(mp-20066) + 1.9184 Li2CO3(mp-3054) + 0.1633 LiC12(mp-1021323) -0.594 0.766 5 3.074 1.0 Br2O3(mp-28933) + 2.0 C(mp-569304) + -4.0 CO2(mp-20066) + 2.0 Li2CO3(mp-3054) -0.522 0.766 6 7.302 1.0 Br2O3(mp-28933) + -48.0 CO2(mp-20066) + 4.0 LiC12(mp-1021323) + 47.0 O2(mp-12957) -34.637 0.731 0 44,201.06 1.0 Li2O(mp-1960) + 2.0 LiBr(mp-976280) -0.002 0.269    S31  Table S5. List of candidate solid state reactions for P4/nmm Li8O2Cl3Br inverse-perovskite compound based on a data-driven approach in Reference 76 of the main text. Reactions are summarized with their number of competing phases that formed aside from the target phase, nucleation barrier based on classical nucleation theory, reaction enthalpy, and multi-objective decision-making metric called TOPSIS score. Compound tags in parenthesis indicate the Materials Project ID. Number of competing phases Nucleation barrier / a.u. Reaction summary Enthalpy / eV TOPSIS score 3 0.305 -5.8776 CO2(mp-20066) + 1.7551 Li2O(mp-1960) + 1.0 LiBr(mp-976280) + 0.4898 LiC12(mp-1021323) + 3.0 LiClO4(mp-30301) -1.601 0.973 3 0.607 0.5 Br2O3(mp-28933) + -7.92 CO2(mp-20066) + 3.0 ClO3(mp-22869) + 3.67 Li2O2(mp-841) + 0.66 LiC12(mp-1021323) -2.545 0.963 4 0.306 6.0 C(mp-569304) + -6.0 CO2(mp-20066) + 2.0 Li2O(mp-1960) + 1.0 LiBr(mp-976280) + 3.0 LiClO4(mp-30301) -1.538 0.946 4 0.436 2.0 Li2O(mp-1960) + 1.0 LiBr(mp-976280) + 3.0 LiClO4(mp-30301) + -6.0 O2(mp-12957) 0.528 0.945 4 0.714 3.0 ClO2(mp-23207) + 3.5 Li2O(mp-1960) + 1.0 LiBr(mp-976280) + -3.75 O2(mp-12957) 0.116 0.936 4 0.9 -48.0 CO2(mp-20066) + 1.0 LiBr(mp-976280) + 4.0 LiC12(mp-1021323) + 3.0 LiClO4(mp-30301) + 43.0 O2(mp-12957) -16.858 0.927 4 0.912 -7.6327 CO2(mp-20066) + 1.7551 Li2CO3(mp-3054) + 1.0 LiBr(mp-976280) + 0.4898 LiC12(mp-1021323) + 3.0 LiClO4(mp-30301) -1.286 0.926 5 0.317 -5.1429 CO2(mp-20066) + 3.0 ClO3(mp-22869) + 3.2857 Li2O(mp-1960) + 1.0 LiBr(mp-976280) + 0.4286 LiC12(mp-1021323) -1.679 0.921 5 0.317 5.25 C(mp-569304) + -5.25 CO2(mp-20066) + 3.0 ClO3(mp-22869) + 3.5 Li2O(mp-1960) + 1.0 LiBr(mp-976280) -1.624 0.921 5 0.333 -3.6735 CO2(mp-20066) + 3.0 ClO2(mp-23207) + 3.3469 Li2O(mp-1960) + 1.0 LiBr(mp-976280) + 0.3061 LiC12(mp-1021323) -1.214 0.921 5 0.333 3.75 C(mp-569304) + -3.75 CO2(mp-20066) + 3.0 ClO2(mp-23207) + 3.5 Li2O(mp-1960) + 1.0 LiBr(mp-976280) -1.175 0.921 5 0.387 0.5 Br2O3(mp-28933) + 2.5 Li2O(mp-1960) + 3.0 LiClO4(mp-30301) + -7.0 O2(mp-12957) 0.562 0.92 5 0.607 -6.72 CO2(mp-20066) + 1.72 Li2O2(mp-841) + 1.0 LiBr(mp-976280) + 0.56 LiC12(mp-1021323) + 3.0 LiClO4(mp-30301) -1.857 0.916 5 0.626 0.5 Br2O3(mp-28933) + -0.9796 CO2(mp-20066) + 2.4592 Li2O(mp-1960) + 0.0816 LiC12(mp-1021323) + 3.0 LiCl(mp-1185319) -0.317 0.916 S32  5 0.633 0.5 Br2O3(mp-28933) + 1.0 C(mp-569304) + -1.0 CO2(mp-20066) + 2.5 Li2O(mp-1960) + 3.0 LiCl(mp-1185319) -0.307 0.915 5 0.696 0.5 Br2O3(mp-28933) + 2.5 Li2O2(mp-841) + 3.0 LiClO4(mp-30301) + -8.25 O2(mp-12957) 0.634 0.913 5 0.946 -7.0204 CO2(mp-20066) + 3.0 ClO2(mp-23207) + 3.3469 Li2CO3(mp-3054) + 1.0 LiBr(mp-976280) + 0.3061 LiC12(mp-1021323) -0.612 0.904 6 0.313 -5.8776 CO2(mp-20066) + 1.5 Cl2O7(mp-31050) + 3.2551 Li2O(mp-1960) + 1.0 LiBr(mp-976280) + 0.4898 LiC12(mp-1021323) -1.943 0.897 6 0.313 6.0 C(mp-569304) + -6.0 CO2(mp-20066) + 1.5 Cl2O7(mp-31050) + 3.5 Li2O(mp-1960) + 1.0 LiBr(mp-976280) -1.879 0.897 6 0.313 0.5 Br2O3(mp-28933) + -6.1224 CO2(mp-20066) + 3.0 ClO3(mp-22869) + 3.7449 Li2O(mp-1960) + 0.5102 LiC12(mp-1021323) -2 0.897 6 0.323 0.5 Br2O3(mp-28933) + -4.6531 CO2(mp-20066) + 3.0 ClO2(mp-23207) + 3.8061 Li2O(mp-1960) + 0.3878 LiC12(mp-1021323) -1.535 0.897 5 1.117 1.0 C(mp-569304) + -1.0 CO2(mp-20066) + 2.0 Li2O2(mp-841) + 1.0 LiBr(mp-976280) + 3.0 LiCl(mp-1185319) -0.284 0.896 5 1.127 -0.96 CO2(mp-20066) + 1.96 Li2O2(mp-841) + 1.0 LiBr(mp-976280) + 0.08 LiC12(mp-1021323) + 3.0 LiCl(mp-1185319) -0.288 0.895 6 0.462 1.5 Cl2O7(mp-31050) + 3.5 Li2O(mp-1960) + 1.0 LiBr(mp-976280) + -6.0 O2(mp-12957) 0.186 0.895 6 0.522 3.0 ClO3(mp-22869) + 3.5 Li2O(mp-1960) + 1.0 LiBr(mp-976280) + -5.25 O2(mp-12957) 0.184 0.894 6 0.607 7.0 C(mp-569304) + -7.0 CO2(mp-20066) + 2.0 Li2O2(mp-841) + 1.0 LiBr(mp-976280) + 3.0 LiClO4(mp-30301) -1.824 0.892 6 0.7 0.5 Br2O3(mp-28933) + -2.16 CO2(mp-20066) + 2.41 Li2O2(mp-841) + 0.18 LiC12(mp-1021323) + 3.0 LiCl(mp-1185319) -0.676 0.89 6 0.75 2.0 Li2O2(mp-841) + 1.0 LiBr(mp-976280) + 3.0 LiClO4(mp-30301) + -7.0 O2(mp-12957) 0.585 0.888 6 0.9 -48.0 CO2(mp-20066) + 1.0 LiBr(mp-976280) + 4.0 LiC12(mp-1021323) + 3.0 LiCl(mp-1185319) + 49.0 O2(mp-12957) -17.383 0.884 6 0.912 6.0 C(mp-569304) + -8.0 CO2(mp-20066) + 2.0 Li2CO3(mp-3054) + 1.0 LiBr(mp-976280) + 3.0 LiClO4(mp-30301) -1.178 0.883 6 0.919 -9.1327 CO2(mp-20066) + 1.5 Cl2O7(mp-31050) + 3.2551 Li2CO3(mp-3054) + 1.0 LiBr(mp-976280) + 0.4898 LiC12(mp-1021323) -1.357 0.883 6 0.925 -8.4286 CO2(mp-20066) + 3.0 ClO3(mp-22869) + 3.2857 Li2CO3(mp-3054) + 1.0 LiBr(mp-976280) + 0.4286 LiC12(mp-1021323) -1.089 0.883 S33  6 1.08 -3.5 CO2(mp-20066) + 1.5 Cl2O7(mp-31050) + 3.5 Li2CO3(mp-3054) + 1.0 LiBr(mp-976280) + -6.0 O2(mp-12957) 0.815 0.876 6 1.12 -2.0 CO2(mp-20066) + 2.0 Li2CO3(mp-3054) + 1.0 LiBr(mp-976280) + 3.0 LiClO4(mp-30301) + -6.0 O2(mp-12957) 0.887 0.875 7 0.311 0.5 Br2O3(mp-28933) + -6.8571 CO2(mp-20066) + 1.5 Cl2O7(mp-31050) + 3.7143 Li2O(mp-1960) + 0.5714 LiC12(mp-1021323) -2.263 0.874 7 0.314 0.5 Br2O3(mp-28933) + 6.25 C(mp-569304) + -6.25 CO2(mp-20066) + 3.0 ClO3(mp-22869) + 4.0 Li2O(mp-1960) -1.934 0.874 7 0.476 0.5 Br2O3(mp-28933) + 3.0 ClO3(mp-22869) + 4.0 Li2O(mp-1960) + -6.25 O2(mp-12957) 0.218 0.871 7 0.606 0.5 Br2O3(mp-28933) + -8.64 CO2(mp-20066) + 1.5 Cl2O7(mp-31050) + 3.64 Li2O2(mp-841) + 0.72 LiC12(mp-1021323) -2.804 0.869 7 0.608 -7.44 CO2(mp-20066) + 1.5 Cl2O7(mp-31050) + 3.19 Li2O2(mp-841) + 1.0 LiBr(mp-976280) + 0.62 LiC12(mp-1021323) -2.417 0.869 7 0.61 -6.72 CO2(mp-20066) + 3.0 ClO3(mp-22869) + 3.22 Li2O2(mp-841) + 1.0 LiBr(mp-976280) + 0.56 LiC12(mp-1021323) -2.158 0.869 7 0.616 5.5 C(mp-569304) + -5.5 CO2(mp-20066) + 3.0 ClO2(mp-23207) + 3.5 Li2O2(mp-841) + 1.0 LiBr(mp-976280) -1.676 0.869 7 0.617 -5.28 CO2(mp-20066) + 3.0 ClO2(mp-23207) + 3.28 Li2O2(mp-841) + 1.0 LiBr(mp-976280) + 0.44 LiC12(mp-1021323) -1.702 0.869 6 1.268 -3.5 CO2(mp-20066) + 3.0 ClO2(mp-23207) + 3.5 Li2CO3(mp-3054) + 1.0 LiBr(mp-976280) + -3.75 O2(mp-12957) 0.746 0.868 7 0.698 0.5 Br2O3(mp-28933) + 3.0 ClO3(mp-22869) + 4.0 Li2O2(mp-841) + -8.25 O2(mp-12957) 0.333 0.867 5 1.6 0.5 Br2O3(mp-28933) + -60.0 CO2(mp-20066) + 5.0 LiC12(mp-1021323) + 3.0 LiClO4(mp-30301) + 54.25 O2(mp-12957) -21.171 0.867 7 0.707 1.5 Cl2O7(mp-31050) + 3.5 Li2O2(mp-841) + 1.0 LiBr(mp-976280) + -7.75 O2(mp-12957) 0.287 0.867 7 0.737 3.0 ClO3(mp-22869) + 3.5 Li2O2(mp-841) + 1.0 LiBr(mp-976280) + -7.0 O2(mp-12957) 0.284 0.866 5 1.68 0.5 Br2O3(mp-28933) + -3.4388 CO2(mp-20066) + 2.4592 Li2CO3(mp-3054) + 0.0816 LiC12(mp-1021323) + 3.0 LiCl(mp-1185319) 0.125 0.862 7 0.926 5.25 C(mp-569304) + -8.75 CO2(mp-20066) + 3.0 ClO3(mp-22869) + 3.5 Li2CO3(mp-3054) + 1.0 LiBr(mp-976280) -0.994 0.861 7 0.947 3.75 C(mp-569304) + -7.25 CO2(mp-20066) + 3.0 ClO2(mp-23207) + 3.5 Li2CO3(mp-3054) + 1.0 LiBr(mp-976280) -0.545 0.86 S34  7 1.131 -3.5 CO2(mp-20066) + 3.0 ClO3(mp-22869) + 3.5 Li2CO3(mp-3054) + 1.0 LiBr(mp-976280) + -5.25 O2(mp-12957) 0.813 0.853 8 0.304 0.5 Br2O3(mp-28933) + -6.8571 CO2(mp-20066) + 2.2143 Li2O(mp-1960) + 0.5714 LiC12(mp-1021323) + 3.0 LiClO4(mp-30301) -1.921 0.851 7 1.2 0.5 Br2O3(mp-28933) + -60.0 CO2(mp-20066) + 5.0 LiC12(mp-1021323) + 3.0 LiCl(mp-1185319) + 60.25 O2(mp-12957) -21.695 0.85 4 2.042 0.5 Br2O3(mp-28933) + 2.5 Li2O2(mp-841) + 3.0 LiCl(mp-1185319) + -2.25 O2(mp-12957) 0.109 0.849 5 1.878 0.5 Br2O3(mp-28933) + -2.5 CO2(mp-20066) + 2.5 Li2CO3(mp-3054) + 3.0 LiClO4(mp-30301) + -7.0 O2(mp-12957) 1.012 0.848 8 0.592 0.5 Br2O3(mp-28933) + 3.0 ClO2(mp-23207) + 4.0 Li2O(mp-1960) + -4.75 O2(mp-12957) 0.151 0.847 8 0.605 0.5 Br2O3(mp-28933) + 8.25 C(mp-569304) + -8.25 CO2(mp-20066) + 2.5 Li2O2(mp-841) + 3.0 LiClO4(mp-30301) -2.206 0.847 8 0.605 0.5 Br2O3(mp-28933) + -7.92 CO2(mp-20066) + 2.17 Li2O2(mp-841) + 0.66 LiC12(mp-1021323) + 3.0 LiClO4(mp-30301) -2.244 0.847 8 0.607 0.5 Br2O3(mp-28933) + 8.25 C(mp-569304) + -8.25 CO2(mp-20066) + 3.0 ClO3(mp-22869) + 4.0 Li2O2(mp-841) -2.507 0.847 8 0.608 7.75 C(mp-569304) + -7.75 CO2(mp-20066) + 1.5 Cl2O7(mp-31050) + 3.5 Li2O2(mp-841) + 1.0 LiBr(mp-976280) -2.381 0.847 8 0.61 7.0 C(mp-569304) + -7.0 CO2(mp-20066) + 3.0 ClO3(mp-22869) + 3.5 Li2O2(mp-841) + 1.0 LiBr(mp-976280) -2.125 0.847 8 0.611 0.5 Br2O3(mp-28933) + -6.48 CO2(mp-20066) + 3.0 ClO2(mp-23207) + 3.73 Li2O2(mp-841) + 0.54 LiC12(mp-1021323) -2.089 0.847 8 0.679 0.5 Br2O3(mp-28933) + 1.5 Cl2O7(mp-31050) + 4.0 Li2O2(mp-841) + -9.0 O2(mp-12957) 0.336 0.845 8 0.698 0.5 Br2O3(mp-28933) + 2.25 C(mp-569304) + -2.25 CO2(mp-20066) + 2.5 Li2O2(mp-841) + 3.0 LiCl(mp-1185319) -0.665 0.845 8 0.819 3.0 ClO2(mp-23207) + 3.5 Li2O2(mp-841) + 1.0 LiBr(mp-976280) + -5.5 O2(mp-12957) 0.217 0.842 8 0.9 -84.0 CO2(mp-20066) + 3.0 ClO3(mp-22869) + 1.0 LiBr(mp-976280) + 7.0 LiC12(mp-1021323) + 80.5 O2(mp-12957) -30.242 0.84 8 0.92 6.0 C(mp-569304) + -9.5 CO2(mp-20066) + 1.5 Cl2O7(mp-31050) + 3.5 Li2CO3(mp-3054) + 1.0 LiBr(mp-976280) -1.25 0.839 9 0.304 0.5 Br2O3(mp-28933) + 7.0 C(mp-569304) + -7.0 CO2(mp-20066) + 2.5 Li2O(mp-1960) + 3.0 LiClO4(mp-30301) -1.847 0.83 S35  9 0.323 0.5 Br2O3(mp-28933) + 4.75 C(mp-569304) + -4.75 CO2(mp-20066) + 3.0 ClO2(mp-23207) + 4.0 Li2O(mp-1960) -1.484 0.83 9 0.434 0.5 Br2O3(mp-28933) + 1.5 Cl2O7(mp-31050) + 4.0 Li2O(mp-1960) + -7.0 O2(mp-12957) 0.221 0.829 7 1.684 0.5 Br2O3(mp-28933) + 1.0 C(mp-569304) + -3.5 CO2(mp-20066) + 2.5 Li2CO3(mp-3054) + 3.0 LiCl(mp-1185319) 0.143 0.827 8 1.617 0.5 Br2O3(mp-28933) + -9.0714 CO2(mp-20066) + 2.2143 Li2CO3(mp-3054) + 0.5714 LiC12(mp-1021323) + 3.0 LiClO4(mp-30301) -1.523 0.812 8 1.617 0.5 Br2O3(mp-28933) + 7.0 C(mp-569304) + -9.5 CO2(mp-20066) + 2.5 Li2CO3(mp-3054) + 3.0 LiClO4(mp-30301) -1.398 0.812 10 0.606 0.5 Br2O3(mp-28933) + 9.0 C(mp-569304) + -9.0 CO2(mp-20066) + 1.5 Cl2O7(mp-31050) + 4.0 Li2O2(mp-841) -2.762 0.805 10 0.611 0.5 Br2O3(mp-28933) + 6.75 C(mp-569304) + -6.75 CO2(mp-20066) + 3.0 ClO2(mp-23207) + 4.0 Li2O2(mp-841) -2.058 0.805 10 0.9 -84.0 CO2(mp-20066) + 1.5 Cl2O7(mp-31050) + 1.0 LiBr(mp-976280) + 7.0 LiC12(mp-1021323) + 79.75 O2(mp-12957) -30.24 0.799 10 0.9 -84.0 CO2(mp-20066) + 3.0 ClO2(mp-23207) + 1.0 LiBr(mp-976280) + 7.0 LiC12(mp-1021323) + 82.0 O2(mp-12957) -30.31 0.799 11 0.311 0.5 Br2O3(mp-28933) + 7.0 C(mp-569304) + -7.0 CO2(mp-20066) + 1.5 Cl2O7(mp-31050) + 4.0 Li2O(mp-1960) -2.189 0.791 11 0.745 0.5 Br2O3(mp-28933) + 3.0 ClO2(mp-23207) + 4.0 Li2O2(mp-841) + -6.75 O2(mp-12957) 0.266 0.783 7 2.96 0.5 Br2O3(mp-28933) + -9.8673 CO2(mp-20066) + 3.0 ClO3(mp-22869) + 3.7449 Li2CO3(mp-3054) + 0.5102 LiC12(mp-1021323) -1.326 0.747 7 2.964 0.5 Br2O3(mp-28933) + 6.25 C(mp-569304) + -10.25 CO2(mp-20066) + 3.0 ClO3(mp-22869) + 4.0 Li2CO3(mp-3054) -1.214 0.746 8 2.948 0.5 Br2O3(mp-28933) + -10.5714 CO2(mp-20066) + 1.5 Cl2O7(mp-31050) + 3.7143 Li2CO3(mp-3054) + 0.5714 LiC12(mp-1021323) -1.595 0.734 8 2.998 0.5 Br2O3(mp-28933) + -8.4592 CO2(mp-20066) + 3.0 ClO2(mp-23207) + 3.8061 Li2CO3(mp-3054) + 0.3878 LiC12(mp-1021323) -0.85 0.731 8 3.006 0.5 Br2O3(mp-28933) + 4.75 C(mp-569304) + -8.75 CO2(mp-20066) + 3.0 ClO2(mp-23207) + 4.0 Li2CO3(mp-3054) -0.765 0.73 7 3.393 0.5 Br2O3(mp-28933) + -4.0 CO2(mp-20066) + 1.5 Cl2O7(mp-31050) + 4.0 Li2CO3(mp-3054) + -7.0 O2(mp-12957) 0.94 0.716 S36  6 3.646 0.5 Br2O3(mp-28933) + -2.5 CO2(mp-20066) + 2.5 Li2CO3(mp-3054) + 3.0 LiCl(mp-1185319) + -1.0 O2(mp-12957) 0.487 0.708 9 3.511 0.5 Br2O3(mp-28933) + -4.0 CO2(mp-20066) + 3.0 ClO3(mp-22869) + 4.0 Li2CO3(mp-3054) + -6.25 O2(mp-12957) 0.937 0.683 12 2.952 0.5 Br2O3(mp-28933) + 7.0 C(mp-569304) + -11.0 CO2(mp-20066) + 1.5 Cl2O7(mp-31050) + 4.0 Li2CO3(mp-3054) -1.47 0.677 10 3.798 0.5 Br2O3(mp-28933) + -4.0 CO2(mp-20066) + 3.0 ClO2(mp-23207) + 4.0 Li2CO3(mp-3054) + -4.75 O2(mp-12957) 0.87 0.651 4 4.7 0.5 Br2O3(mp-28933) + 2.5 Li2O(mp-1960) + 3.0 LiCl(mp-1185319) + -1.0 O2(mp-12957) 0.037 0.642 9 7.302 0.5 Br2O3(mp-28933) + -96.0 CO2(mp-20066) + 1.5 Cl2O7(mp-31050) + 8.0 LiC12(mp-1021323) + 91.0 O2(mp-12957) -34.552 0.401 12 7.302 0.5 Br2O3(mp-28933) + -96.0 CO2(mp-20066) + 3.0 ClO3(mp-22869) + 8.0 LiC12(mp-1021323) + 91.75 O2(mp-12957) -34.555 0.379 13 7.302 0.5 Br2O3(mp-28933) + -96.0 CO2(mp-20066) + 3.0 ClO2(mp-23207) + 8.0 LiC12(mp-1021323) + 93.25 O2(mp-12957) -34.622 0.374 4 9.313 2.0 Li2O2(mp-841) + 1.0 LiBr(mp-976280) + 3.0 LiCl(mp-1185319) + -1.0 O2(mp-12957) 0.061 0.315 2 12.062 -2.0 CO2(mp-20066) + 2.0 Li2CO3(mp-3054) + 1.0 LiBr(mp-976280) + 3.0 LiCl(mp-1185319) 0.363 0.244               S37  Table S6. List of candidate solid state reactions for I4/mmm Li7O2FBr2 inverse-perovskite compound based on a data-driven approach in Reference 76 of the main text. Reactions are summarized with their number of competing phases that formed aside from the target phase, nucleation barrier based on classical nucleation theory, reaction enthalpy, and multi-objective decision-making metric called TOPSIS score. Compound tags in parenthesis indicate the Materials Project ID. Number of competing phases Nucleation barrier / a.u. Reaction summary Enthalpy / eV TOPSIS score 2 0.843 1.0 C(mp-569304) + -1.0 CO2(mp-20066) + 2.0 Li2O2(mp-841) + 2.0 LiBr(mp-976280) + 1.0 LiF(mp-1138) -0.26 0.917 2 0.848 -0.96 CO2(mp-20066) + 1.96 Li2O2(mp-841) + 2.0 LiBr(mp-976280) + 0.08 LiC12(mp-1021323) + 1.0 LiF(mp-1138) -0.265 0.917 4 0.838 1.0 Br2O3(mp-28933) + 3.0 Li2O(mp-1960) + 1.0 LiF(mp-1138) + -2.0 O2(mp-12957) 0.155 0.791 4 0.87 1.0 Br2O3(mp-28933) + 3.0 Li2O2(mp-841) + 1.0 LiF(mp-1138) + -3.5 O2(mp-12957) 0.256 0.79 4 0.9 -48.0 CO2(mp-20066) + 2.0 LiBr(mp-976280) + 4.0 LiC12(mp-1021323) + 1.0 LiF(mp-1138) + 49.0 O2(mp-12957) -20.21 0.79 5 0.329 1.0 Br2O3(mp-28933) + -1.9592 CO2(mp-20066) + 2.9184 Li2O(mp-1960) + 0.1633 LiC12(mp-1021323) + 1.0 LiF(mp-1138) -0.673 0.746 5 0.33 1.0 Br2O3(mp-28933) + 2.0 C(mp-569304) + -2.0 CO2(mp-20066) + 3.0 Li2O(mp-1960) + 1.0 LiF(mp-1138) -0.648 0.746 5 0.616 1.0 Br2O3(mp-28933) + 3.5 C(mp-569304) + -3.5 CO2(mp-20066) + 3.0 Li2O2(mp-841) + 1.0 LiF(mp-1138) -1.15 0.742 5 0.616 1.0 Br2O3(mp-28933) + -3.36 CO2(mp-20066) + 2.86 Li2O2(mp-841) + 0.28 LiC12(mp-1021323) + 1.0 LiF(mp-1138) -1.169 0.742 5 2.9 1.0 Br2O3(mp-28933) + -72.0 CO2(mp-20066) + 6.0 LiC12(mp-1021323) + 1.0 LiF(mp-1138) + 71.5 O2(mp-12957) -30.271 0.69 5 3.127 1.0 Br2O3(mp-28933) + -4.8776 CO2(mp-20066) + 2.9184 Li2CO3(mp-3054) + 0.1633 LiC12(mp-1021323) + 1.0 LiF(mp-1138) -0.061 0.683 5 3.129 1.0 Br2O3(mp-28933) + 2.0 C(mp-569304) + -5.0 CO2(mp-20066) + 3.0 Li2CO3(mp-3054) + 1.0 LiF(mp-1138) -0.019 0.683 4 4.678 1.0 Br2O3(mp-28933) + -3.0 CO2(mp-20066) + 3.0 Li2CO3(mp-3054) + 1.0 LiF(mp-1138) + -2.0 O2(mp-12957) 0.784 0.663 2 12.039 2.0 Li2O2(mp-841) + 2.0 LiBr(mp-976280) + 1.0 LiF(mp-1138) + -1.0 O2(mp-12957) 0.142 0.334 1 16.307 -2.0 CO2(mp-20066) + 2.0 Li2CO3(mp-3054) + 2.0 LiBr(mp-976280) + 1.0 LiF(mp-1138) 0.494 0.254 S38  Table S7. List of candidate solid state reactions for Fm3̅m Li6OSeI2 inverse-perovskite compound based on a data-driven approach in Reference 76 of the main text. Reactions are summarized with their number of competing phases that formed aside from the target phase, nucleation barrier based on classical nucleation theory, reaction enthalpy, and multi-objective decision-making metric called TOPSIS score. Compound tags in parenthesis indicate the Materials Project ID.  Number of competing phases Nucleation barrier / a.u. Reaction summary Enthalpy / eV TOPSIS score 0 0.119 -3.8163 CO2(mp-20066) + 0.8776 Li2CO3(mp-3054) + 1.0 Li2Se(mp-2286) + 0.2449 LiC12(mp-1021323) + 2.0 LiIO3(mp-23384) -0.308 1 0 0.12 3.0 C(mp-569304) + -4.0 CO2(mp-20066) + 1.0 Li2CO3(mp-3054) + 1.0 Li2Se(mp-2286) + 2.0 LiIO3(mp-23384) -0.233 1 0 0.121 -2.9388 CO2(mp-20066) + 0.8776 Li2O(mp-1960) + 1.0 Li2Se(mp-2286) + 0.2449 LiC12(mp-1021323) + 2.0 LiIO3(mp-23384) -0.529 1 0 0.122 3.0 C(mp-569304) + -3.0 CO2(mp-20066) + 1.0 Li2O(mp-1960) + 1.0 Li2Se(mp-2286) + 2.0 LiIO3(mp-23384) -0.485 1 0 0.154 1.5 C(mp-569304) + -1.5 CO2(mp-20066) + 2.0 I(mp-23153) + 2.0 Li2O2(mp-841) + 1.0 Li2Se(mp-2286) -0.456 0.999 0 0.155 -1.44 CO2(mp-20066) + 2.0 I(mp-23153) + 1.94 Li2O2(mp-841) + 1.0 Li2Se(mp-2286) + 0.12 LiC12(mp-1021323) -0.466 0.999 0 0.39 -2.4694 CO2(mp-20066) + 2.0 I(mp-23153) + 1.9796 Li2CO3(mp-3054) + 1.0 Li2Se(mp-2286) + 0.0408 LiC12(mp-1021323) 0.436 0.994 0 0.393 0.5 C(mp-569304) + -2.5 CO2(mp-20066) + 2.0 I(mp-23153) + 2.0 Li2CO3(mp-3054) + 1.0 Li2Se(mp-2286) 0.449 0.994 0 0.616 0.5 C(mp-569304) + -0.5 CO2(mp-20066) + 1.0 Li2O2(mp-841) + 1.0 Li2Se(mp-2286) + 2.0 LiI(mp-570935) -0.141 0.99 0 0.629 -0.48 CO2(mp-20066) + 0.98 Li2O2(mp-841) + 1.0 Li2Se(mp-2286) + 0.04 LiC12(mp-1021323) + 2.0 LiI(mp-570935) -0.145 0.99 0 1.05 -0.4898 CO2(mp-20066) + 2.0 I(mp-23153) + 1.9796 Li2O(mp-1960) + 1.0 Li2Se(mp-2286) + 0.0408 LiC12(mp-1021323) -0.062 0.982 0 1.083 0.5 C(mp-569304) + -0.5 CO2(mp-20066) + 2.0 I(mp-23153) + 2.0 Li2O(mp-1960) + 1.0 Li2Se(mp-2286) -0.055 0.981 1 0.114 3.5 C(mp-569304) + -3.5 CO2(mp-20066) + 1.0 Li2O2(mp-841) + 1.0 Li2Se(mp-2286) + 2.0 LiIO3(mp-23384) -0.685 0.97 S39  1 0.115 -3.36 CO2(mp-20066) + 0.86 Li2O2(mp-841) + 1.0 Li2Se(mp-2286) + 0.28 LiC12(mp-1021323) + 2.0 LiIO3(mp-23384) -0.708 0.97 4 0.116 -2.9388 CO2(mp-20066) + 1.0 I2O5(mp-23261) + 1.8776 Li2O(mp-1960) + 1.0 Li2Se(mp-2286) + 0.2449 LiC12(mp-1021323) -0.767 0.886 4 0.116 3.0 C(mp-569304) + -3.0 CO2(mp-20066) + 1.0 I2O5(mp-23261) + 2.0 Li2O(mp-1960) + 1.0 Li2Se(mp-2286) -0.723 0.886 5 0.113 -4.8163 CO2(mp-20066) + 1.0 I2O5(mp-23261) + 1.8776 Li2CO3(mp-3054) + 1.0 Li2Se(mp-2286) + 0.2449 LiC12(mp-1021323) -0.294 0.859 5 0.113 3.0 C(mp-569304) + -5.0 CO2(mp-20066) + 1.0 I2O5(mp-23261) + 2.0 Li2CO3(mp-3054) + 1.0 Li2Se(mp-2286) -0.219 0.859 6 0.108 4.0 C(mp-569304) + -4.0 CO2(mp-20066) + 1.0 I2O5(mp-23261) + 2.0 Li2O2(mp-841) + 1.0 Li2Se(mp-2286) -1.124 0.834 6 0.108 -3.84 CO2(mp-20066) + 1.0 I2O5(mp-23261) + 1.84 Li2O2(mp-841) + 1.0 Li2Se(mp-2286) + 0.32 LiC12(mp-1021323) -1.15 0.834 7 0.1 -24.0 CO2(mp-20066) + 1.0 Li2Se(mp-2286) + 2.0 LiC12(mp-1021323) + 2.0 LiI(mp-570935) + 24.5 O2(mp-12957) -12.111 0.81 7 0.1 -24.0 CO2(mp-20066) + 1.0 Li2Se(mp-2286) + 2.0 LiC12(mp-1021323) + 2.0 LiIO3(mp-23384) + 21.5 O2(mp-12957) -11.209 0.81 11 2.837 -2.0 CO2(mp-20066) + 2.0 I(mp-23153) + 2.0 Li2CO3(mp-3054) + 1.0 Li2Se(mp-2286) + -0.5 O2(mp-12957) 0.69 0.71 11 3.029 2.0 I(mp-23153) + 2.0 Li2O2(mp-841) + 1.0 Li2Se(mp-2286) + -1.5 O2(mp-12957) 0.267 0.709 13 0.1 -48.0 CO2(mp-20066) + 1.0 I2O5(mp-23261) + 1.0 Li2Se(mp-2286) + 4.0 LiC12(mp-1021323) + 46.0 O2(mp-12957) -23.618 0.688 13 0.858 1.0 I2O5(mp-23261) + 2.0 Li2O2(mp-841) + 1.0 Li2Se(mp-2286) + -4.0 O2(mp-12957) 0.804 0.684 14 0.832 -2.0 CO2(mp-20066) + 1.0 I2O5(mp-23261) + 2.0 Li2CO3(mp-3054) + 1.0 Li2Se(mp-2286) + -3.0 O2(mp-12957) 1.227 0.668 11 9.322 1.0 I2O5(mp-23261) + 2.0 Li2O(mp-1960) + 1.0 Li2Se(mp-2286) + -3.0 O2(mp-12957) 0.723 0.653 16 0.1 -48.0 CO2(mp-20066) + 2.0 I(mp-23153) + 1.0 Li2Se(mp-2286) + 4.0 LiC12(mp-1021323) + 48.5 O2(mp-12957) -24.155 0.641 0 40.268 -1.0 CO2(mp-20066) + 1.0 Li2CO3(mp-3054) + 1.0 Li2Se(mp-2286) + 2.0 LiI(mp-570935) 0.311 0.396 9 45.946 1.0 Li2O2(mp-841) + 1.0 Li2Se(mp-2286) + 2.0 LiI(mp-570935) + -0.5 O2(mp-12957) 0.1 0.19  S40  Table S8. List of candidate solid state reactions for Cmcm Li12O3SeClBr3 inverse-perovskite compound based on a data-driven approach in Reference 76 of the main text. Reactions are summarized with their number of competing phases that formed aside from the target phase, nucleation barrier based on classical nucleation theory, reaction enthalpy, and multi-objective decision-making metric called TOPSIS score. Compound tags in parenthesis indicate the Materials Project ID. Number of competing phases Nucleation barrier / a.u. Reaction summary Enthalpy / eV TOPSIS score 3 0.105 1.5 Br2O3(mp-28933) + -6.96 CO2(mp-20066) + 1.0 ClO3(mp-22869) + 4.71 Li2O2(mp-841) + 1.0 Li2Se(mp-2286) + 0.58 LiC12(mp-1021323) -1.457 1 3 0.195 -1.9592 CO2(mp-20066) + 2.9184 Li2O(mp-1960) + 1.0 Li2Se(mp-2286) + 3.0 LiBr(mp-976280) + 0.1633 LiC12(mp-1021323) + 1.0 LiClO4(mp-30301) -0.275 0.996 4 0.163 -4.8776 CO2(mp-20066) + 2.9184 Li2CO3(mp-3054) + 1.0 Li2Se(mp-2286) + 3.0 LiBr(mp-976280) + 0.1633 LiC12(mp-1021323) + 1.0 LiClO4(mp-30301) 0.092 0.979 4 0.197 2.0 C(mp-569304) + -2.0 CO2(mp-20066) + 3.0 Li2O(mp-1960) + 1.0 Li2Se(mp-2286) + 3.0 LiBr(mp-976280) + 1.0 LiClO4(mp-30301) -0.261 0.979 5 0.121 1.5 Br2O3(mp-28933) + -7.3163 CO2(mp-20066) + 4.3776 Li2CO3(mp-3054) + 1.0 Li2Se(mp-2286) + 0.2449 LiC12(mp-1021323) + 1.0 LiCl(mp-1185319) -0.023 0.959 5 0.127 -3.36 CO2(mp-20066) + 2.86 Li2O2(mp-841) + 1.0 Li2Se(mp-2286) + 3.0 LiBr(mp-976280) + 0.28 LiC12(mp-1021323) + 1.0 LiClO4(mp-30301) -0.573 0.959 5 0.131 1.5 Br2O3(mp-28933) + -2.9388 CO2(mp-20066) + 4.3776 Li2O(mp-1960) + 1.0 Li2Se(mp-2286) + 0.2449 LiC12(mp-1021323) + 1.0 LiCl(mp-1185319) -0.574 0.959 5 0.131 1.5 Br2O3(mp-28933) + 3.0 C(mp-569304) + -3.0 CO2(mp-20066) + 4.5 Li2O(mp-1960) + 1.0 Li2Se(mp-2286) + 1.0 LiCl(mp-1185319) -0.552 0.959 5 0.203 -1.7143 CO2(mp-20066) + 1.0 ClO3(mp-22869) + 3.4286 Li2O(mp-1960) + 1.0 Li2Se(mp-2286) + 3.0 LiBr(mp-976280) + 0.1429 LiC12(mp-1021323) -0.294 0.959 5 0.205 1.75 C(mp-569304) + -1.75 CO2(mp-20066) + 1.0 ClO3(mp-22869) + 3.5 Li2O(mp-1960) + 1.0 Li2Se(mp-2286) + 3.0 LiBr(mp-976280) -0.281 0.959 5 0.214 -4.6735 CO2(mp-20066) + 1.0 ClO2(mp-23207) + 3.449 Li2CO3(mp-3054) + 1.0 Li2Se(mp-2286) + 3.0 LiBr(mp-976280) + 0.102 LiC12(mp-1021323) 0.249 0.959 S41  5 0.268 1.5 C(mp-569304) + -1.5 CO2(mp-20066) + 3.0 Li2O2(mp-841) + 1.0 Li2Se(mp-2286) + 3.0 LiBr(mp-976280) + 1.0 LiCl(mp-1185319) -0.202 0.958 5 0.272 -1.44 CO2(mp-20066) + 2.94 Li2O2(mp-841) + 1.0 Li2Se(mp-2286) + 3.0 LiBr(mp-976280) + 0.12 LiC12(mp-1021323) + 1.0 LiCl(mp-1185319) -0.207 0.958 5 0.327 -1.2245 CO2(mp-20066) + 1.0 ClO2(mp-23207) + 3.449 Li2O(mp-1960) + 1.0 Li2Se(mp-2286) + 3.0 LiBr(mp-976280) + 0.102 LiC12(mp-1021323) -0.185 0.958 5 0.332 1.25 C(mp-569304) + -1.25 CO2(mp-20066) + 1.0 ClO2(mp-23207) + 3.5 Li2O(mp-1960) + 1.0 Li2Se(mp-2286) + 3.0 LiBr(mp-976280) -0.176 0.958 6 0.1 1.5 Br2O3(mp-28933) + -108.0 CO2(mp-20066) + 1.0 Li2Se(mp-2286) + 9.0 LiC12(mp-1021323) + 1.0 LiClO4(mp-30301) + 105.25 O2(mp-12957) -27.09 0.94 6 0.11 1.5 Br2O3(mp-28933) + -5.04 CO2(mp-20066) + 4.29 Li2O2(mp-841) + 1.0 Li2Se(mp-2286) + 0.42 LiC12(mp-1021323) + 1.0 LiCl(mp-1185319) -1.02 0.94 6 0.111 1.5 Br2O3(mp-28933) + -4.6531 CO2(mp-20066) + 1.0 ClO3(mp-22869) + 4.8061 Li2O(mp-1960) + 1.0 Li2Se(mp-2286) + 0.3878 LiC12(mp-1021323) -0.967 0.94 6 0.114 1.5 Br2O3(mp-28933) + -4.1633 CO2(mp-20066) + 1.0 ClO2(mp-23207) + 4.8265 Li2O(mp-1960) + 1.0 Li2Se(mp-2286) + 0.3469 LiC12(mp-1021323) -0.858 0.94 6 0.126 3.5 C(mp-569304) + -3.5 CO2(mp-20066) + 3.0 Li2O2(mp-841) + 1.0 Li2Se(mp-2286) + 3.0 LiBr(mp-976280) + 1.0 LiClO4(mp-30301) -0.562 0.94 6 0.149 -5.3776 CO2(mp-20066) + 0.5 Cl2O7(mp-31050) + 3.4184 Li2CO3(mp-3054) + 1.0 Li2Se(mp-2286) + 3.0 LiBr(mp-976280) + 0.1633 LiC12(mp-1021323) 0.075 0.94 6 0.163 -5.1429 CO2(mp-20066) + 1.0 ClO3(mp-22869) + 3.4286 Li2CO3(mp-3054) + 1.0 Li2Se(mp-2286) + 3.0 LiBr(mp-976280) + 0.1429 LiC12(mp-1021323) 0.138 0.939 6 0.164 2.0 C(mp-569304) + -5.0 CO2(mp-20066) + 3.0 Li2CO3(mp-3054) + 1.0 Li2Se(mp-2286) + 3.0 LiBr(mp-976280) + 1.0 LiClO4(mp-30301) 0.117 0.939 6 0.174 -1.9592 CO2(mp-20066) + 0.5 Cl2O7(mp-31050) + 3.4184 Li2O(mp-1960) + 1.0 Li2Se(mp-2286) + 3.0 LiBr(mp-976280) + 0.1633 LiC12(mp-1021323) -0.355 0.939 6 0.176 2.0 C(mp-569304) + -2.0 CO2(mp-20066) + 0.5 Cl2O7(mp-31050) + 3.5 Li2O(mp-1960) + 1.0 Li2Se(mp-2286) + 3.0 LiBr(mp-976280) -0.34 0.939 S42  6 0.205 1.5 Br2O3(mp-28933) + -4.5 CO2(mp-20066) + 4.5 Li2CO3(mp-3054) + 1.0 Li2Se(mp-2286) + 1.0 LiClO4(mp-30301) + -5.0 O2(mp-12957) 0.86 0.939 7 0.1 1.5 Br2O3(mp-28933) + -108.0 CO2(mp-20066) + 1.0 Li2Se(mp-2286) + 9.0 LiC12(mp-1021323) + 1.0 LiCl(mp-1185319) + 107.25 O2(mp-12957) -27.212 0.921 7 0.105 1.5 Br2O3(mp-28933) + -7.2 CO2(mp-20066) + 0.5 Cl2O7(mp-31050) + 4.7 Li2O2(mp-841) + 1.0 Li2Se(mp-2286) + 0.6 LiC12(mp-1021323) -1.517 0.921 7 0.109 1.5 Br2O3(mp-28933) + -9.4592 CO2(mp-20066) + 1.0 ClO3(mp-22869) + 4.8061 Li2CO3(mp-3054) + 1.0 Li2Se(mp-2286) + 0.3878 LiC12(mp-1021323) -0.362 0.921 7 0.109 1.5 Br2O3(mp-28933) + 4.75 C(mp-569304) + -9.75 CO2(mp-20066) + 1.0 ClO3(mp-22869) + 5.0 Li2CO3(mp-3054) + 1.0 Li2Se(mp-2286) -0.302 0.921 7 0.11 1.5 Br2O3(mp-28933) + -4.898 CO2(mp-20066) + 0.5 Cl2O7(mp-31050) + 4.7959 Li2O(mp-1960) + 1.0 Li2Se(mp-2286) + 0.4082 LiC12(mp-1021323) -1.028 0.921 7 0.112 1.5 Br2O3(mp-28933) + 4.75 C(mp-569304) + -4.75 CO2(mp-20066) + 1.0 ClO3(mp-22869) + 5.0 Li2O(mp-1960) + 1.0 Li2Se(mp-2286) -0.931 0.921 7 0.12 -3.6 CO2(mp-20066) + 0.5 Cl2O7(mp-31050) + 3.35 Li2O2(mp-841) + 1.0 Li2Se(mp-2286) + 3.0 LiBr(mp-976280) + 0.3 LiC12(mp-1021323) -0.704 0.921 7 0.122 1.5 Br2O3(mp-28933) + 3.0 C(mp-569304) + -7.5 CO2(mp-20066) + 4.5 Li2CO3(mp-3054) + 1.0 Li2Se(mp-2286) + 1.0 LiCl(mp-1185319) 0.014 0.921 7 0.124 -3.36 CO2(mp-20066) + 1.0 ClO3(mp-22869) + 3.36 Li2O2(mp-841) + 1.0 Li2Se(mp-2286) + 3.0 LiBr(mp-976280) + 0.28 LiC12(mp-1021323) -0.643 0.921 7 0.133 3.0 C(mp-569304) + -3.0 CO2(mp-20066) + 1.0 ClO2(mp-23207) + 3.5 Li2O2(mp-841) + 1.0 Li2Se(mp-2286) + 3.0 LiBr(mp-976280) -0.527 0.921 7 0.133 -2.88 CO2(mp-20066) + 1.0 ClO2(mp-23207) + 3.38 Li2O2(mp-841) + 1.0 Li2Se(mp-2286) + 3.0 LiBr(mp-976280) + 0.24 LiC12(mp-1021323) -0.537 0.921 7 0.164 1.75 C(mp-569304) + -5.25 CO2(mp-20066) + 1.0 ClO3(mp-22869) + 3.5 Li2CO3(mp-3054) + 1.0 Li2Se(mp-2286) + 3.0 LiBr(mp-976280) 0.16 0.921 7 0.176 1.5 Br2O3(mp-28933) + -5.0 CO2(mp-20066) + 0.5 Cl2O7(mp-31050) + 5.0 Li2CO3(mp-3054) + 1.0 Li2Se(mp-2286) + -5.0 O2(mp-12957) 0.843 0.921 7 0.215 1.25 C(mp-569304) + -4.75 CO2(mp-20066) + 1.0 ClO2(mp-23207) + 3.5 Li2CO3(mp-3054) + 1.0 Li2Se(mp-2286) + 3.0 LiBr(mp-976280) 0.264 0.92 7 0.284 1.5 Br2O3(mp-28933) + -4.5 CO2(mp-20066) + 4.5 Li2CO3(mp-3054) + 1.0 Li2Se(mp-2286) + 1.0 LiCl(mp-1185319) + -3.0 O2(mp-12957) 0.737 0.92 S43  8 0.1 1.5 Br2O3(mp-28933) + -120.0 CO2(mp-20066) + 0.5 Cl2O7(mp-31050) + 1.0 Li2Se(mp-2286) + 10.0 LiC12(mp-1021323) + 117.5 O2(mp-12957) -30.212 0.903 8 0.1 1.5 Br2O3(mp-28933) + -120.0 CO2(mp-20066) + 1.0 ClO2(mp-23207) + 1.0 Li2Se(mp-2286) + 10.0 LiC12(mp-1021323) + 118.25 O2(mp-12957) -30.229 0.903 8 0.105 1.5 Br2O3(mp-28933) + 7.25 C(mp-569304) + -7.25 CO2(mp-20066) + 1.0 ClO3(mp-22869) + 5.0 Li2O2(mp-841) + 1.0 Li2Se(mp-2286) -1.433 0.903 8 0.105 1.5 Br2O3(mp-28933) + 7.25 C(mp-569304) + -7.25 CO2(mp-20066) + 4.5 Li2O2(mp-841) + 1.0 Li2Se(mp-2286) + 1.0 LiClO4(mp-30301) -1.363 0.903 8 0.105 1.5 Br2O3(mp-28933) + -6.96 CO2(mp-20066) + 4.21 Li2O2(mp-841) + 1.0 Li2Se(mp-2286) + 0.58 LiC12(mp-1021323) + 1.0 LiClO4(mp-30301) -1.386 0.903 8 0.106 1.5 Br2O3(mp-28933) + -6.48 CO2(mp-20066) + 1.0 ClO2(mp-23207) + 4.73 Li2O2(mp-841) + 1.0 Li2Se(mp-2286) + 0.54 LiC12(mp-1021323) -1.35 0.903 8 0.108 1.5 Br2O3(mp-28933) + -9.6939 CO2(mp-20066) + 0.5 Cl2O7(mp-31050) + 4.7959 Li2CO3(mp-3054) + 1.0 Li2Se(mp-2286) + 0.4082 LiC12(mp-1021323) -0.424 0.903 8 0.109 1.5 Br2O3(mp-28933) + -9.1939 CO2(mp-20066) + 4.2959 Li2CO3(mp-3054) + 1.0 Li2Se(mp-2286) + 0.4082 LiC12(mp-1021323) + 1.0 LiClO4(mp-30301) -0.408 0.903 8 0.109 1.5 Br2O3(mp-28933) + 5.0 C(mp-569304) + -9.5 CO2(mp-20066) + 4.5 Li2CO3(mp-3054) + 1.0 Li2Se(mp-2286) + 1.0 LiClO4(mp-30301) -0.345 0.903 8 0.11 1.5 Br2O3(mp-28933) + 5.25 C(mp-569304) + -5.25 CO2(mp-20066) + 4.5 Li2O2(mp-841) + 1.0 Li2Se(mp-2286) + 1.0 LiCl(mp-1185319) -1.003 0.903 8 0.111 1.5 Br2O3(mp-28933) + -8.9898 CO2(mp-20066) + 1.0 ClO2(mp-23207) + 4.8265 Li2CO3(mp-3054) + 1.0 Li2Se(mp-2286) + 0.3469 LiC12(mp-1021323) -0.251 0.903 8 0.111 1.5 Br2O3(mp-28933) + 4.25 C(mp-569304) + -9.25 CO2(mp-20066) + 1.0 ClO2(mp-23207) + 5.0 Li2CO3(mp-3054) + 1.0 Li2Se(mp-2286) -0.197 0.903 8 0.111 1.5 Br2O3(mp-28933) + -4.898 CO2(mp-20066) + 4.2959 Li2O(mp-1960) + 1.0 Li2Se(mp-2286) + 0.4082 LiC12(mp-1021323) + 1.0 LiClO4(mp-30301) -0.948 0.903 8 0.12 3.75 C(mp-569304) + -3.75 CO2(mp-20066) + 0.5 Cl2O7(mp-31050) + 3.5 Li2O2(mp-841) + 1.0 Li2Se(mp-2286) + 3.0 LiBr(mp-976280) -0.692 0.903 S44  8 0.123 3.5 C(mp-569304) + -3.5 CO2(mp-20066) + 1.0 ClO3(mp-22869) + 3.5 Li2O2(mp-841) + 1.0 Li2Se(mp-2286) + 3.0 LiBr(mp-976280) -0.632 0.903 8 0.149 2.0 C(mp-569304) + -5.5 CO2(mp-20066) + 0.5 Cl2O7(mp-31050) + 3.5 Li2CO3(mp-3054) + 1.0 Li2Se(mp-2286) + 3.0 LiBr(mp-976280) 0.1 0.903 8 0.288 1.5 Br2O3(mp-28933) + 4.5 Li2O2(mp-841) + 1.0 Li2Se(mp-2286) + 1.0 LiCl(mp-1185319) + -5.25 O2(mp-12957) 0.262 0.902 8 0.365 1.5 Br2O3(mp-28933) + 1.0 ClO2(mp-23207) + 5.0 Li2O(mp-1960) + 1.0 Li2Se(mp-2286) + -4.25 O2(mp-12957) 0.198 0.901 9 0.1 -72.0 CO2(mp-20066) + 1.0 Li2Se(mp-2286) + 3.0 LiBr(mp-976280) + 6.0 LiC12(mp-1021323) + 1.0 LiClO4(mp-30301) + 71.5 O2(mp-12957) -18.034 0.885 9 0.111 1.5 Br2O3(mp-28933) + 5.0 C(mp-569304) + -5.0 CO2(mp-20066) + 4.5 Li2O(mp-1960) + 1.0 Li2Se(mp-2286) + 1.0 LiClO4(mp-30301) -0.911 0.885 9 0.115 1.5 Br2O3(mp-28933) + 4.25 C(mp-569304) + -4.25 CO2(mp-20066) + 1.0 ClO2(mp-23207) + 5.0 Li2O(mp-1960) + 1.0 Li2Se(mp-2286) -0.827 0.885 9 0.79 1.5 Br2O3(mp-28933) + 4.5 Li2O(mp-1960) + 1.0 Li2Se(mp-2286) + 1.0 LiCl(mp-1185319) + -3.0 O2(mp-12957) 0.171 0.879 10 0.1 -72.0 CO2(mp-20066) + 1.0 Li2Se(mp-2286) + 3.0 LiBr(mp-976280) + 6.0 LiC12(mp-1021323) + 1.0 LiCl(mp-1185319) + 73.5 O2(mp-12957) -18.157 0.868 10 0.105 1.5 Br2O3(mp-28933) + 7.5 C(mp-569304) + -7.5 CO2(mp-20066) + 0.5 Cl2O7(mp-31050) + 5.0 Li2O2(mp-841) + 1.0 Li2Se(mp-2286) -1.493 0.868 10 0.106 1.5 Br2O3(mp-28933) + 6.75 C(mp-569304) + -6.75 CO2(mp-20066) + 1.0 ClO2(mp-23207) + 5.0 Li2O2(mp-841) + 1.0 Li2Se(mp-2286) -1.328 0.868 10 0.183 1.5 Br2O3(mp-28933) + -5.0 CO2(mp-20066) + 1.0 ClO3(mp-22869) + 5.0 Li2CO3(mp-3054) + 1.0 Li2Se(mp-2286) + -4.75 O2(mp-12957) 0.842 0.868 10 0.198 1.5 Br2O3(mp-28933) + -5.0 CO2(mp-20066) + 1.0 ClO2(mp-23207) + 5.0 Li2CO3(mp-3054) + 1.0 Li2Se(mp-2286) + -4.25 O2(mp-12957) 0.827 0.868 10 0.207 1.5 Br2O3(mp-28933) + 4.5 Li2O2(mp-841) + 1.0 Li2Se(mp-2286) + 1.0 LiClO4(mp-30301) + -7.25 O2(mp-12957) 0.384 0.868 10 0.36 1.5 Br2O3(mp-28933) + 4.5 Li2O(mp-1960) + 1.0 Li2Se(mp-2286) + 1.0 LiClO4(mp-30301) + -5.0 O2(mp-12957) 0.294 0.867 11 0.1 1.5 Br2O3(mp-28933) + -120.0 CO2(mp-20066) + 1.0 ClO3(mp-22869) + 1.0 Li2Se(mp-2286) + 10.0 LiC12(mp-1021323) + 117.75 O2(mp-12957) -30.213 0.852 S45  11 0.11 1.5 Br2O3(mp-28933) + 5.0 C(mp-569304) + -5.0 CO2(mp-20066) + 0.5 Cl2O7(mp-31050) + 5.0 Li2O(mp-1960) + 1.0 Li2Se(mp-2286) -0.991 0.852 11 0.935 -3.5 CO2(mp-20066) + 1.0 ClO2(mp-23207) + 3.5 Li2CO3(mp-3054) + 1.0 Li2Se(mp-2286) + 3.0 LiBr(mp-976280) + -1.25 O2(mp-12957) 0.566 0.844 12 0.108 1.5 Br2O3(mp-28933) + 5.0 C(mp-569304) + -10.0 CO2(mp-20066) + 0.5 Cl2O7(mp-31050) + 5.0 Li2CO3(mp-3054) + 1.0 Li2Se(mp-2286) -0.362 0.837 12 0.2 1.5 Br2O3(mp-28933) + 1.0 ClO2(mp-23207) + 5.0 Li2O2(mp-841) + 1.0 Li2Se(mp-2286) + -6.75 O2(mp-12957) 0.298 0.836 12 0.305 1.5 Br2O3(mp-28933) + 1.0 ClO3(mp-22869) + 5.0 Li2O(mp-1960) + 1.0 Li2Se(mp-2286) + -4.75 O2(mp-12957) 0.213 0.835 12 0.524 -3.5 CO2(mp-20066) + 0.5 Cl2O7(mp-31050) + 3.5 Li2CO3(mp-3054) + 1.0 Li2Se(mp-2286) + 3.0 LiBr(mp-976280) + -2.0 O2(mp-12957) 0.582 0.833 12 1.124 -3.0 CO2(mp-20066) + 3.0 Li2CO3(mp-3054) + 1.0 Li2Se(mp-2286) + 3.0 LiBr(mp-976280) + 1.0 LiClO4(mp-30301) + -2.0 O2(mp-12957) 0.599 0.826 12 1.162 3.0 Li2O2(mp-841) + 1.0 Li2Se(mp-2286) + 3.0 LiBr(mp-976280) + 1.0 LiClO4(mp-30301) + -3.5 O2(mp-12957) 0.282 0.826 13 0.1 -84.0 CO2(mp-20066) + 1.0 ClO3(mp-22869) + 1.0 Li2Se(mp-2286) + 3.0 LiBr(mp-976280) + 7.0 LiC12(mp-1021323) + 84.0 O2(mp-12957) -21.157 0.822 13 0.185 1.5 Br2O3(mp-28933) + 1.0 ClO3(mp-22869) + 5.0 Li2O2(mp-841) + 1.0 Li2Se(mp-2286) + -7.25 O2(mp-12957) 0.314 0.821 13 0.536 0.5 Cl2O7(mp-31050) + 3.5 Li2O2(mp-841) + 1.0 Li2Se(mp-2286) + 3.0 LiBr(mp-976280) + -3.75 O2(mp-12957) 0.212 0.818 13 0.639 -3.5 CO2(mp-20066) + 1.0 ClO3(mp-22869) + 3.5 Li2CO3(mp-3054) + 1.0 Li2Se(mp-2286) + 3.0 LiBr(mp-976280) + -1.75 O2(mp-12957) 0.581 0.817 13 0.656 1.0 ClO3(mp-22869) + 3.5 Li2O2(mp-841) + 1.0 Li2Se(mp-2286) + 3.0 LiBr(mp-976280) + -3.5 O2(mp-12957) 0.211 0.817 11 2.416 0.5 Cl2O7(mp-31050) + 3.5 Li2O(mp-1960) + 1.0 Li2Se(mp-2286) + 3.0 LiBr(mp-976280) + -2.0 O2(mp-12957) 0.142 0.816 14 0.1 -84.0 CO2(mp-20066) + 0.5 Cl2O7(mp-31050) + 1.0 Li2Se(mp-2286) + 3.0 LiBr(mp-976280) + 7.0 LiC12(mp-1021323) + 83.75 O2(mp-12957) -21.157 0.807 14 0.1 -84.0 CO2(mp-20066) + 1.0 ClO2(mp-23207) + 1.0 Li2Se(mp-2286) + 3.0 LiBr(mp-976280) + 7.0 LiC12(mp-1021323) + 84.5 O2(mp-12957) -21.173 0.807 S46  14 0.177 1.5 Br2O3(mp-28933) + 0.5 Cl2O7(mp-31050) + 5.0 Li2O2(mp-841) + 1.0 Li2Se(mp-2286) + -7.5 O2(mp-12957) 0.315 0.807 14 0.276 1.5 Br2O3(mp-28933) + 0.5 Cl2O7(mp-31050) + 5.0 Li2O(mp-1960) + 1.0 Li2Se(mp-2286) + -5.0 O2(mp-12957) 0.214 0.806 14 0.969 1.0 ClO2(mp-23207) + 3.5 Li2O2(mp-841) + 1.0 Li2Se(mp-2286) + 3.0 LiBr(mp-976280) + -3.0 O2(mp-12957) 0.196 0.799 11 4.357 1.0 ClO3(mp-22869) + 3.5 Li2O(mp-1960) + 1.0 Li2Se(mp-2286) + 3.0 LiBr(mp-976280) + -1.75 O2(mp-12957) 0.141 0.758 4 18.934 -3.0 CO2(mp-20066) + 3.0 Li2CO3(mp-3054) + 1.0 Li2Se(mp-2286) + 3.0 LiBr(mp-976280) + 1.0 LiCl(mp-1185319) 0.476 0.237 10 18.064 3.0 Li2O(mp-1960) + 1.0 Li2Se(mp-2286) + 3.0 LiBr(mp-976280) + 1.0 LiClO4(mp-30301) + -2.0 O2(mp-12957) 0.221 0.202 9 21.479 1.0 ClO2(mp-23207) + 3.5 Li2O(mp-1960) + 1.0 Li2Se(mp-2286) + 3.0 LiBr(mp-976280) + -1.25 O2(mp-12957) 0.125 0.105 10 22.28 3.0 Li2O2(mp-841) + 1.0 Li2Se(mp-2286) + 3.0 LiBr(mp-976280) + 1.0 LiCl(mp-1185319) + -1.5 O2(mp-12957) 0.159 0.079