Supplementary Material for:

High-throughput screening of sulfide thermoelectric materials using electron

transport calculation with OpenMX and BoltzTraP

Masanobu Miyata1*, Taisuke Ozaki2, Tsunehiro Takeuchi3, Shunsuke Nishino3, Manabu

Inukai3, and Mikio Koyano1

1 School of Materials Science, Japan Advanced Institute of Science and Technology,

Ishikawa 923-1292, Japan

2 Institute for Solid State Physics, The University of Tokyo, Chiba 277-8581, Japan

3 Toyota Technological Institute, Nagoya 468-8511, Japan

*e-mail: s1540016@jaist.ac.jp

Benchmark calculation of the OpenMX and BoltzTraP using an interface program

We programmed the interface program for directly connecting the OpenMX to

BoltzTraP using a shell script program. The interface program converts the output file of

E-k relation with OpenMX to the input file of BoltzTraP. The interface program is

applicable to various calculation conditions such as spin polarization, non-collinear DFT

including spin-orbit coupling, and so on.

We performed benchmark calculation of the transport properties of the non-doped Si

[1] and the conventional half-Heusler compounds ZrCoM (M = As, Sb, Bi) [2]. For all

calculations in OpenMX, the exchange correlation potential is GGA-PBE. The energy

cutoff at 500 Ry in the numerical integrations to obtain the E – k dispersion relation. The

condition of pseudo-atomic orbital basis functions and k-grid which is number of a grid

in k space is shown in Table SI. We used the experimental atomic coordination and lattice

parameter. For the transport calculation in BoltzTraP, we set the Fourier expansion factor

of 10.

As comparative calculation results, we used first-principles band calculations to obtain

information related to the electronic structure using a distributed package program,

WIEN2K, which is equipped with the full potential linearized augmented planewave

(FLAPW) method. The electron correlation was considered using GGA-PBE. For the

transport calculation in BoltzTraP, we set the Fourier expansion factor of 5.

The chemical potential µ dependence of relative electrical conductivity στel-1,

thermopower S, and relative power factor S2στel-1 for the half-Heusler compounds ZrCoM

(M = As, Sb, Bi) are shown in Fig. S1. The µ dependence of relative electrical

conductivity στel-1 and thermopower S of non-doped Si are presented in Fig. S2. All

transport properties calculated from OpenMX+BoltzTraP show good agreement with that

of WIEN2K+BoltzTraP.

Figures

Fig. S1 Chemical potential µ dependence of relative electrical conductivity στel-1,

thermopower S, and relative power factor S2στel-1 for the half-Heusler

compounds ZrCoM (M = As, Sb, Bi).

Fig. S2 Chemical potential µ dependence of relative electrical conductivity στel-1 and

thermopower S of non-doped Si.

Tables

Material Pseudo-atomic orbital basis functions k-grid Reference

Non-doped Si Si7.0-s3p3d2f1 28×28×28 [1]

ZrCoAs

Co6.0S-s3p4d3f2

Zr7.0-s3p3d3f1

As7.0-s4p4d3f2

26×26×26 [2]

ZrCoSb

Co6.0S-s3p4d3f2

Zr7.0-s3p3d3f1

Sb7.0-s4p4d3f2

25×25×25 [2]

ZrCoBi

Co6.0S-s3p4d3f2

Zr7.0-s3p3d3f1

Bi8.0-s4p4d3f2

24×24×24 [2]

Table SⅠ Condition of pseudo-atomic orbital basis functions and k-grid for non-doped Si,

and the half-Heusler compounds ZrCoM (M = As, Sb, Bi).

Zr_PS3_2_mp-8203

Psite_Tadope_Ti_PS3_2_mp-13666

ZrSiS_mp-3938

ZrP2S7_mp-31014

Nbsite_Cudope_NbSnS2_mp-9586

Mnsite_Sdope_Mn_GaS2_2_mp-20025

Alsite_Sidope_Al5CuS8_mvc-16094

Snsite_Zrdope_Sn_PS3_2_mp-36381

Zn2GeS4_mp-675748

Cosite_Sndope_Ga2CoS4_mp-4152

SnGeS3_mp-5045

Znsite_Gedope_Zn2GeS4_mp-675748

Alsite_Tadope_AlPS4_mp-27462

Gesite_Sdope_Zn2GeS4_mp-675748

Alsite_Sidope_Al5CuS8_mp-35267

Zrsite_Sidope_Zr_PS3_2_mp-8203

NbCu3S4_mp-5621

Zn2_PS3_3_mp-27656

Cosite_Sdope_Ga2CoS4_mp-4152

AlPS4_mp-27462

Znsite_Sndope_Zn2GeS4_mp-675748

Psite_Gadope_Ti_PS3_2_mp-13666

Mnsite_Zndope_Mn_GaS2_2_mp-20025

Znsite_Sidope_Zn2GeS4_mp-675748

Cosite_Zrdope_Ga2CoS4_mp-4152

Zn_GaS2_2_mp-34467

Cusite_Tadope_GaCuS2_mp-5238

Crsite_Tidope_CrPS4_mp-542096

Zn3_PS4_2_mp-30311

Zn_GaS2_2_mp-5350

Alsite_Gadope_AlPS4_mp-27462

Crsite_Cudope_CrPS4_mp-542096

Mnsite_Nbdope_MnPS3_mp-8613

Tisite_Tadope_Ti2CuS4_mp-3951

Gesite_Sidope_Zn2GeS4_mp-675748

Gasite_Aldope_Ga2Sn2S5_mp-14280

Snsite_Wdope_NbSnS2_mp-9586

Ga2Sn2S5_mp-14280

Nisite_Nbdope_Ti3NiS6_mp-13994

Psite_Nbdope_Ti_PS3_2_mp-13666

Psite_Aldope_Sn_PS3_2_mp-36381

Cusite_Gedope_Ti2CuS4_mp-3951

Tisite_Zndope_Ti_PS3_2_mp-13666

Nisite_Tadope_Ni3_SnS_2_mp-5528

Tisite_Sndope_Ti_PS3_2_mp-13666

Snsite_Zndope_Ga2Sn2S5_mp-14280

Snsite_Sidope_Sn_PS3_2_mp-36381

Snsite_Gedope_Ga2Sn2S5_mp-14280

Fesite_Codope_Ta9_FeS3_2_mp-3652

AlCuS2_mp-4979

Tisite_Gedope_Ti3NiS6_mp-13994

Mnsite_Sndope_Mn_GaS2_2_mp-20025

Gesite_Zrdope_Zn2GeS4_mp-675748

CuBS2_mp-12954

Znsite_Zrdope_Zn2GeS4_mp-675748

Tisite_Fedope_Ti_PS3_2_mp-13666

Psite_Tadope_AlPS4_mp-27462

Gesite_Tidope_Zn2GeS4_mp-675748

Crsite_Sdope_Nb4CrS8_mp-5306

Mnsite_Pdope_MnPS3_mp-8613

Tisite_Zrdope_Ti3NiS6_mp-13994

Cusite_Gadope_Ti_CuS_4_mp-29091

Psite_Aldope_Ti_PS3_2_mp-13666

Alsite_Pdope_AlPS4_mp-27462

Ssite_Aldope_Sn_PS3_2_mp-36381

Cusite_Nbdope_GaCuS2_mp-5238

Znsite_Aldope_Zn2GeS4_mp-675748

Gasite_Codope_Mn_GaS2_2_mp-20025

Cusite_Modope_Ti_CuS_4_mp-29091

Psite_Vdope_CrPS4_mp-542096

Nisite_Wdope_Ti3NiS6_mp-13994

Gesite_Sndope_Zn2GeS4_mp-675748

Gasite_Sidope_GaCuS2_mp-5238

Snsite_Sidope_Ga2Sn2S5_mp-14280

Tisite_Zrdope_Ti_PS3_2_mp-13666

Cusite_Crdope_GaCuS2_mp-5238

Nisite_Pdope_Ti3NiS6_mp-13993

Snsite_Sdope_Sn_PS3_2_mp-36381

Snsite_Sidope_SnGeS3_mp-5045

Mnsite_Tidope_Ta4MnS8_mp-3581

Znsite_Tidope_Zn2GeS4_mp-675748

Cosite_Zndope_Ga2CoS4_mp-4152

Mnsite_Tadope_Mn_GaS2_2_mp-20025

Nb_PS4_2_mp-28130

Cosite_Wdope_Co2NiS4_mp-22658

Fesite_Tidope_Ta9_FeS3_2_mp-3652

Gasite_Gedope_Mn_GaS2_2_mp-20025

Cusite_Crdope_Ti_CuS_4_mp-29091

Nisite_Vdope_Ni3_SnS_2_mp-5528

Snsite_Tidope_Sn_PS3_2_mp-36381

Tisite_Vdope_Ti2CuS4_mp-3951

Tisite_Pdope_Ti3NiS6_mp-13993

Ta9_NiS3_2_mp-3824

Snsite_Sdope_Ga2Sn2S5_mp-14280

V2NiS4_mp-4909

Ti_PS3_2_mp-13666

Cusite_Nbdope_Cu3PS4_mp-3934

Znsite_Gadope_Zn2GeS4_mp-675748

Alsite_Gedope_Al5CuS8_mvc-16094

Fesite_Gedope_Ta4FeS8_mp-554416

Snsite_Sidope_ZrSnS3_mp-17324

Psite_Fedope_Cu3PS4_mp-3934

Tisite_Gedope_Ti_PS3_2_mp-13666

Snsite_Pdope_SnGeS3_mp-5045

Crsite_Zrdope_CrPS4_mp-542096

Nisite_Cudope_Co2NiS4_mp-22658

Alsite_Gedope_Al5CuS8_mp-35267

Nisite_Tadope_Ti3NiS6_mp-13994

Cusite_Aldope_Cu3PS4_mp-3934

Gesite_Tadope_Zn2GeS4_mp-675748

Psite_Cudope_Ti_PS3_2_mp-13666

Gesite_Fedope_Zn2GeS4_mp-675748

Cosite_Gedope_Ga2CoS4_mp-4152

Mnsite_Gedope_Mn_GaS2_2_mp-20025

Nb_PS4_2_mp-559923

Mnsite_Nbdope_Mn_GaS2_2_mp-20025

Psite_Codope_Cu3PS4_mp-3934

Fesite_Sndope_Ta9_FeS3_2_mp-3652

Nisite_Sdope_Ti3NiS6_mp-13994

Znsite_Modope_Zn2GeS4_mp-675748

Gasite_Codope_GaCuS2_mp-5238

Ga2CoS4_mp-4152

Mnsite_Codope_Mn_GaS2_2_mp-20025

Nisite_Zndope_Ni3_SnS_2_mp-5528

Al5CuS8_mvc-16094

Al5CuS8_mp-35267

Gasite_Pdope_Ga2Sn2S5_mp-14280

Snsite_Tadope_Sn_PS3_2_mp-36381

Gasite_Nidope_Mn_GaS2_2_mp-20025

Psite_Vdope_Ti_PS3_2_mp-13666

Crsite_Vdope_CrPS4_mp-542096

Gasite_Zndope_Mn_GaS2_2_mp-20025

Sn_PS3_2_mp-36381

Psite_Cudope_Cu3PS4_mp-3934

Psite_Tadope_Cu3PS4_mp-3934

Nisite_Codope_Ti3NiS6_mp-13993

Psite_Mndope_CrPS4_mp-542096

Nisite_Zrdope_Ti3NiS6_mp-13994

Zrsite_Sidope_ZrSnS3_mp-17324

Nisite_Wdope_Ni3_SnS_2_mp-5528

Cusite_Aldope_GaCuS2_mp-5238

Crsite_Pdope_Nb4CrS8_mp-5306

Snsite_Vdope_NbSnS2_mp-9586

Tasite_Cudope_TaSnS2_mp-4538

Alsite_Codope_AlPS4_mp-27462

Mnsite_Modope_MnPS3_mp-8613

Nisite_Sidope_Ti3NiS6_mp-13994

Cusite_Tadope_Cu3PS4_mp-3934

Nbsite_Wdope_NbSnS2_mp-9586

Tasite_Aldope_Ta9_FeS3_2_mp-3652

Cusite_Sidope_Ti2CuS4_mp-3951

Mnsite_Sdope_MnPS3_mp-8613

Gasite_Aldope_GaCuS2_mp-5238

Nbsite_Aldope_Nb2PS10_mp-648932

Cu3PS4_mp-3934

Znsite_Crdope_Zn2GeS4_mp-675748

Nbsite_Vdope_NbSnS2_mp-9586

Psite_Mndope_Ti_PS3_2_mp-13666

Tasite_Sdope_Ta9_FeS3_2_mp-3652

Cosite_Sidope_Co2NiS4_mp-22658

Nisite_Modope_Ti3NiS6_mp-13994

Nisite_Zrdope_Ni3_SnS_2_mp-5528

Alsite_Sidope_AlPS4_mp-27462

Mnsite_Wdope_Ta4MnS8_mp-3581

Alsite_Sndope_Al5CuS8_mvc-16094

Fesite_Cudope_Ta4FeS8_mp-554416

Alsite_Sndope_Al5CuS8_mp-35267

Tisite_Vdope_Ti3NiS6_mp-13994

Fesite_Nidope_Ta9_FeS3_2_mp-3652

Alsite_Vdope_AlPS4_mp-27462

Cusite_Pdope_GaCuS2_mp-5238

Tasite_Pdope_Ta9_FeS3_2_mp-3652

ZrSnS3_mp-17324

Cosite_Pdope_Ga2CoS4_mp-4152

Nbsite_Zndope_Nb4CrS8_mp-5306

Gasite_Tadope_Mn_GaS2_2_mp-20025

Cosite_Gadope_Co2NiS4_mp-22658

Snsite_Cudope_NbSnS2_mp-9586

Tisite_Gedope_Ti3NiS6_mp-13993

Nisite_Modope_Ni3_SnS_2_mp-5528

Crsite_Zrdope_Nb4CrS8_mp-5306

Gasite_Wdope_Mn_GaS2_2_mp-20025

Gasite_Nbdope_GaCuS2_mp-5238

Nisite_Codope_Ti3NiS6_mp-13994

Cosite_Aldope_Co2NiS4_mp-22658

Psite_Wdope_Sn_PS3_2_mp-36381

Gasite_Vdope_GaCuS2_mp-5238

Gasite_Cudope_GaCuS2_mp-5238

Cosite_Gedope_Co2NiS4_mp-22658

Gasite_Mndope_GaCuS2_mp-5238

Psite_Nbdope_AlPS4_mp-27462

Nisite_Aldope_Ni3_SnS_2_mp-5528

Tisite_Modope_Ti3NiS6_mp-13994

Crsite_Nbdope_CrPS4_mp-542096

Gasite_Codope_Ga2CoS4_mp-4152

Psite_Sdope_CrPS4_mp-542096

Nisite_Fedope_Ti3NiS6_mp-13993

Fesite_Sdope_Ta9_FeS3_2_mp-3652

Nisite_Nbdope_Ni3_SnS_2_mp-5528

Snsite_Gedope_NbSnS2_mp-9586

Alsite_Pdope_Al5CuS8_mp-35267

Alsite_Nidope_Al5CuS8_mp-35267

Cusite_Sidope_Ti_CuS_4_mp-29091

Snsite_Pdope_Sn_PS3_2_mp-36381

Alsite_Pdope_Al5CuS8_mvc-16094

Snsite_Gedope_Sn_PS3_2_mp-36381

Snsite_Mndope_Sn_PS3_2_mp-36381

Mnsite_Zrdope_Ta4MnS8_mp-3581

Nbsite_Modope_NbSnS2_mp-9586

Alsite_Nbdope_AlPS4_mp-27462

Psite_Cudope_CrPS4_mp-542096

Alsite_Nidope_Al5CuS8_mvc-16094

Znsite_Tadope_Zn2GeS4_mp-675748

Cosite_Tidope_Ga2CoS4_mp-4152

Snsite_Aldope_NbSnS2_mp-9586

Zrsite_Sndope_ZrSnS3_mp-17324

Gasite_Aldope_Ga2CoS4_mp-4152

Snsite_Codope_NbSnS2_mp-9586

Psite_Sdope_Sn_PS3_2_mp-36381

Snsite_Gedope_ZrSnS3_mp-17324

Nisite_Fedope_Ti3NiS6_mp-13994

Gasite_Pdope_GaCuS2_mp-5238

Nisite_Crdope_Ti3NiS6_mp-13994

Tisite_Sidope_Ti3NiS6_mp-13993

Cosite_Sndope_Co2NiS4_mp-22658

Mnsite_Tidope_Mn_GaS2_2_mp-20025

Tisite_Tadope_Ti3NiS6_mp-13994

Gasite_Cudope_Mn_GaS2_2_mp-20025

Nisite_Sidope_Ti3NiS6_mp-13993

Gasite_Cudope_Ga2CoS4_mp-4152

Znsite_Wdope_Zn2GeS4_mp-675748

Zrsite_Tidope_Zr_PS3_2_mp-8203

Cusite_Codope_GaCuS2_mp-5238

Cusite_Pdope_Cu3PS4_mp-3934

Psite_Tidope_MnPS3_mp-8613

Cosite_Wdope_Ga2CoS4_mp-4152

Gasite_Crdope_Ga2CoS4_mp-4152

Tisite_Sdope_Ti3NiS6_mp-13993

Mnsite_Wdope_Mn_GaS2_2_mp-20025

Alsite_Sdope_Al5CuS8_mvc-16094

Psite_Mndope_Cu3PS4_mp-3934

Snsite_Zndope_ZrSnS3_mp-17324

Tasite_Crdope_Ta4MnS8_mp-3581

Gesite_Nbdope_Zn2GeS4_mp-675748

Psite_Cudope_Nb2PS10_mp-648932

Mn_GaS2_2_mp-20025

Cusite_Crdope_Cu3PS4_mp-3934

Cosite_Mndope_Ga2CoS4_mp-4152

Psite_Mndope_AlPS4_mp-27462

Cosite_Tidope_Co2NiS4_mp-22658

Nisite_Tidope_Ni3_SnS_2_mp-5528

Psite_Modope_MnPS3_mp-8613

Alsite_Tadope_Al5CuS8_mvc-16094

Gasite_Vdope_Mn_GaS2_2_mp-20025

Nisite_Pdope_Ti3NiS6_mp-13994

Fesite_Cudope_Ta9_FeS3_2_mp-3652

Psite_Sdope_AlPS4_mp-27462

Gasite_Mndope_Mn_GaS2_2_mp-20025

Alsite_Tadope_Al5CuS8_mp-35267

Znsite_Mndope_Zn2GeS4_mp-675748

Tasite_Pdope_Ta4MnS8_mp-3581

Nbsite_Aldope_NbSnS2_mp-9586

Gasite_Sndope_GaCuS2_mp-5238

Cosite_Nidope_Co2NiS4_mp-22658

Snsite_Pdope_Ga2Sn2S5_mp-14280

Psite_Nbdope_Cu3PS4_mp-3934

VCu3S4_mp-3762

Tisite_Sidope_Ti3NiS6_mp-13994

Zrsite_Gedope_ZrSnS3_mp-17324

Gasite_Modope_Mn_GaS2_2_mp-20025

Nisite_Crdope_Ti3NiS6_mp-13993

Zrsite_Wdope_ZrSnS3_mp-17324

Nbsite_Vdope_Mn_NbS2_3_mp-10199

Cosite_Zndope_Co2NiS4_mp-22658

Cusite_Mndope_Cu3PS4_mp-3934

Psite_Nbdope_Sn_PS3_2_mp-36381

Crsite_Vdope_Nb4CrS8_mp-5306

Snsite_Nidope_NbSnS2_mp-9586

Tisite_Zrdope_Ti3NiS6_mp-13993

Alsite_Crdope_Al5CuS8_mp-35267

Tisite_Nbdope_Ti3NiS6_mp-13994

Tisite_Wdope_Ti3NiS6_mp-13994

Snsite_Nbdope_Ga2Sn2S5_mp-14280

Crsite_Tadope_CrPS4_mp-542096

Cusite_Nidope_GaCuS2_mp-5238

Psite_Sdope_Ti_PS3_2_mp-13666

Znsite_Pdope_Zn2GeS4_mp-675748

Nisite_Modope_Ti3NiS6_mp-13993

Nisite_Tidope_Ti3NiS6_mp-13993

Psite_Crdope_Sn_PS3_2_mp-36381

Zrsite_Zndope_ZrSnS3_mp-17324

Crsite_Gedope_CrPS4_mp-542096

Nb3VS6_mp-15958

Nisite_Wdope_Ti3NiS6_mp-13993

Snsite_Sdope_NbSnS2_mp-9586

Cusite_Wdope_GaCuS2_mp-5238

Nisite_Tidope_Ti3NiS6_mp-13994

Snsite_Zndope_NbSnS2_mp-9586

Cusite_Sdope_GaCuS2_mp-5238

Gasite_Sdope_Mn_GaS2_2_mp-20025

Psite_Cudope_Nb_PS4_2_mp-28130

Gasite_Tadope_GaCuS2_mp-5238

Gasite_Tidope_Mn_GaS2_2_mp-20025

Nbsite_Wdope_Nb4CrS8_mp-5306

Tasite_Sdope_Ta4MnS8_mp-3581

Alsite_Crdope_Al5CuS8_mvc-16094

Fesite_Nbdope_Ta9_FeS3_2_mp-3652

Zrsite_Crdope_ZrSnS3_mp-17324

Psite_Nbdope_MnPS3_mp-8613

Crsite_Sdope_CrPS4_mp-542096

Fesite_Zndope_Ta4FeS8_mp-554416

Psite_Zndope_Cu3PS4_mp-3934

Nisite_Zrdope_Ti3NiS6_mp-13993

Fesite_Modope_Ta9_FeS3_2_mp-3652

ZrGeS_mp-4997

Psite_Zrdope_Sn_PS3_2_mp-36381

Nisite_Crdope_Ni3_SnS_2_mp-5528

Tisite_Nidope_Ti_PS3_2_mp-13666

Cusite_Sdope_Ti2CuS4_mp-3951

Cusite_Sdope_Cu3PS4_mp-3934

Mnsite_Cudope_Ta4MnS8_mp-3581

Alsite_Nbdope_Al5CuS8_mvc-16094

Fesite_Sidope_Ta9_FeS3_2_mp-3652

Cosite_Modope_Co2NiS4_mp-22658

Znsite_Codope_Zn2GeS4_mp-675748

Crsite_Fedope_Nb4CrS8_mp-5306

Nisite_Cudope_Ti3NiS6_mp-13994

Mn_NbS2_3_mp-10199

Tasite_Zndope_Ta4FeS8_mp-554416

Gasite_Nbdope_Mn_GaS2_2_mp-20025

Zrsite_Gadope_ZrSnS3_mp-17324

Tisite_Sndope_Ti3NiS6_mp-13993

Alsite_Nbdope_Al5CuS8_mp-35267

Cusite_Zrdope_GaCuS2_mp-5238

Crsite_Nbdope_Nb4CrS8_mp-5306

Nisite_Aldope_Ti3NiS6_mp-13993

Tasite_Modope_Ta4MnS8_mp-3581

Nbsite_Nidope_NbSnS2_mp-9586

Tasite_Gedope_Ta4MnS8_mp-3581

Nisite_Fedope_Co2NiS4_mp-22658

Gasite_Sidope_Ga2CoS4_mp-4152

Snsite_Nbdope_NbSnS2_mp-9586

Nisite_Sdope_Ni3_SnS_2_mp-5528

Gasite_Sdope_Ga2CoS4_mp-4152

Psite_Aldope_AlPS4_mp-27462

Gasite_Zrdope_GaCuS2_mp-5238

Cosite_Tadope_Co2NiS4_mp-22658

Cosite_Nbdope_Co2NiS4_mp-22658

Gasite_Gedope_Ga2Sn2S5_mp-14280

Nbsite_Sndope_NbSnS2_mp-9586

Psite_Nidope_Cu3PS4_mp-3934

Tasite_Cudope_Ta4MnS8_mp-3581

Tasite_Wdope_Ta9_FeS3_2_mp-3652

Cusite_Vdope_Ti2CuS4_mp-3951

Psite_Crdope_CrPS4_mp-542096

Tisite_Sdope_Ti3NiS6_mp-13994

Mnsite_Gadope_Mn_GaS2_2_mp-20025

Tisite_Cudope_Ti3NiS6_mp-13993

Nisite_Sndope_Ni3_SnS_2_mp-5528

Tisite_Sndope_Ti3NiS6_mp-13994

Crsite_Zndope_CrPS4_mp-542096

Nisite_Vdope_Ti3NiS6_mp-13994

Tasite_Nbdope_Ta4MnS8_mp-3581

Psite_Zndope_Ti_PS3_2_mp-13666

Fesite_Pdope_Ta9_FeS3_2_mp-3652

Tasite_Modope_Ta9_FeS3_2_mp-3652

Snsite_Pdope_NbSnS2_mp-9586

Zrsite_Codope_ZrSnS3_mp-17324

Tasite_Zndope_Ta9_FeS3_2_mp-3652

Snsite_Fedope_Sn_PS3_2_mp-36381

Cusite_Mndope_Ti_CuS_4_mp-29091

Tasite_Mndope_Ta4MnS8_mp-3581

Ta4MnS8_mp-3581

Nisite_Pdope_Ni3_SnS_2_mp-5528

Cosite_Gadope_Ga2CoS4_mp-4152

Tasite_Sndope_Ta4MnS8_mp-3581

Mn_NbS2_4_mp-3669

Nisite_Nbdope_Ti3NiS6_mp-13993

Nb3FeS6_mp-22613

Nisite_Mndope_Ti3NiS6_mp-13994

Tasite_Vdope_Ta4MnS8_mp-3581

Nisite_Vdope_Ti3NiS6_mp-13993

Cusite_Gadope_Ti2CuS4_mp-3951

Crsite_Tadope_Nb4CrS8_mp-5306

Snsite_Aldope_Ga2Sn2S5_mp-14280

Tisite_Crdope_Ti3NiS6_mp-13993

Tasite_Cudope_Ta4FeS8_mp-554416

Nisite_Mndope_Co2NiS4_mp-22658

Snsite_Zrdope_NbSnS2_mp-9586

Fesite_Crdope_Ta9_FeS3_2_mp-3652

Crsite_Mndope_CrPS4_mp-542096

Psite_Vdope_MnPS3_mp-8613

Mnsite_Tadope_Ta4MnS8_mp-3581

Alsite_Gadope_Al5CuS8_mp-35267

Alsite_Gadope_Al5CuS8_mvc-16094

Tasite_Wdope_Ta4MnS8_mp-3581

Psite_Codope_Ti_PS3_2_mp-13666

Gasite_Tadope_Ga2CoS4_mp-4152

Tisite_Nidope_Ti3NiS6_mp-13993

Snsite_Sidope_NbSnS2_mp-9586

Gasite_Vdope_Ga2Sn2S5_mp-14280

Nbsite_Gedope_NbSnS2_mp-9586

Cusite_Vdope_Ti_CuS_4_mp-29091

Gasite_Zrdope_Mn_GaS2_2_mp-20025

Gasite_Wdope_Ga2CoS4_mp-4152

Cusite_Gadope_Cu3PS4_mp-3934

Snsite_Tidope_NbSnS2_mp-9586

Cusite_Pdope_Ti2CuS4_mp-3951

Snsite_Modope_Sn_PS3_2_mp-36381

Nbsite_Sdope_NbSnS2_mp-9586

Tisite_Wdope_Ti3NiS6_mp-13993

Gasite_Nidope_GaCuS2_mp-5238

Snsite_Codope_Sn_PS3_2_mp-36381

Cusite_Gedope_Cu3PS4_mp-3934

Gasite_Pdope_Ga2CoS4_mp-4152

Nisite_Mndope_Ni3_SnS_2_mp-5528

Cusite_Fedope_GaCuS2_mp-5238

Psite_Nidope_Ti_PS3_2_mp-13666

Tisite_Nbdope_Ti3NiS6_mp-13993

Cusite_Modope_GaCuS2_mp-5238

Gesite_Codope_Zn2GeS4_mp-675748

Tisite_Vdope_Ti3NiS6_mp-13993

Psite_Nbdope_CrPS4_mp-542096

Crsite_Aldope_Nb4CrS8_mp-5306

Cusite_Aldope_Ti2CuS4_mp-3951

Cusite_Gedope_Ti_CuS_4_mp-29091

CrPS4_mp-542096

Gesite_Zndope_Zn2GeS4_mp-675748

Fesite_Gedope_Ta9_FeS3_2_mp-3652

Ssite_Pdope_Sn_PS3_2_mp-36381

Ti3NiS6_mp-13994

Snsite_Tadope_NbSnS2_mp-9586

Tisite_Wdope_Ti2CuS4_mp-3951

Crsite_Nidope_Nb4CrS8_mp-5306

GaCuS2_mp-5238

Alsite_Sndope_AlPS4_mp-27462

Nbsite_Vdope_Nb4CrS8_mp-5306

Cusite_Zndope_Ti2CuS4_mp-3951

Tisite_Modope_Ti_PS3_2_mp-13666

Cosite_Modope_Ga2CoS4_mp-4152

Cusite_Modope_Cu3PS4_mp-3934

Cosite_Aldope_Ga2CoS4_mp-4152

Mnsite_Aldope_Mn_GaS2_2_mp-20025

Mnsite_Modope_Mn_GaS2_2_mp-20025

Gasite_Crdope_Mn_GaS2_2_mp-20025

Tisite_Cudope_Ti3NiS6_mp-13994

Snsite_Zrdope_Ga2Sn2S5_mp-14280

Nisite_Zndope_Ti3NiS6_mp-13994

Tasite_Sidope_Ta9_FeS3_2_mp-3652

Tasite_Sndope_Ta9_FeS3_2_mp-3652

Cusite_Zndope_GaCuS2_mp-5238

Nisite_Gedope_Ti3NiS6_mp-13994

Gasite_Sdope_GaCuS2_mp-5238

Tasite_Gadope_Ta4MnS8_mp-3581

Mnsite_Gedope_MnPS3_mp-8613

Gasite_Gedope_Ga2CoS4_mp-4152

Gasite_Tidope_GaCuS2_mp-5238

Fesite_Mndope_Ta9_FeS3_2_mp-3652

Crsite_Gadope_Nb4CrS8_mp-5306

Cusite_Wdope_Cu3PS4_mp-3934

Nisite_Sdope_Ti3NiS6_mp-13993

Crsite_Tidope_Nb4CrS8_mp-5306

Tasite_Zndope_Ta4MnS8_mp-3581

Alsite_Vdope_Al5CuS8_mp-35267

Tisite_Modope_Ti3NiS6_mp-13993

Gesite_Pdope_Zn2GeS4_mp-675748

Tasite_Aldope_TaSnS2_mp-4538

Ti3NiS6_mp-13993

Alsite_Vdope_Al5CuS8_mvc-16094

NbSnS2_mp-9586

Nbsite_Zrdope_Nb4CrS8_mp-5306

Cosite_Cudope_Co2NiS4_mp-22658

Ta9_FeS3_2_mp-3652

Nbsite_Zndope_Mn_NbS2_3_mp-10199

Nisite_Tidope_Co2NiS4_mp-22658

Gasite_Sndope_Mn_GaS2_2_mp-20025

Nisite_Sndope_Ti3NiS6_mp-13993

Mnsite_Pdope_Ta4MnS8_mp-3581

Gesite_Wdope_Zn2GeS4_mp-675748

Nisite_Sndope_Ti3NiS6_mp-13994

Nbsite_Tidope_Nb4CrS8_mp-5306

Nisite_Gadope_Ti3NiS6_mp-13994

Tisite_Tadope_Ti3NiS6_mp-13993

Mnsite_Vdope_MnPS3_mp-8613

Nb4CrS8_mp-5306

Zrsite_Vdope_ZrSnS3_mp-17324

Tasite_Sidope_Ta4MnS8_mp-3581

Nisite_Gedope_Ti3NiS6_mp-13993

Co2NiS4_mp-22658

Cusite_Gedope_GaCuS2_mp-5238

Cusite_Pdope_Ti_CuS_4_mp-29091

Gesite_Nidope_Zn2GeS4_mp-675748

Cusite_Sndope_GaCuS2_mp-5238

Cusite_Sndope_Ti2CuS4_mp-3951

Mnsite_Sidope_MnPS3_mp-8613

Snsite_Gadope_Ga2Sn2S5_mp-14280

Gasite_Sndope_Ga2CoS4_mp-4152

Gasite_Gedope_GaCuS2_mp-5238

Nisite_Aldope_Ti3NiS6_mp-13994

Gasite_Vdope_Ga2CoS4_mp-4152

Gesite_Modope_Zn2GeS4_mp-675748

V4NiS8_mp-696867

Crsite_Gedope_Nb4CrS8_mp-5306

Snsite_Wdope_Sn_PS3_2_mp-36381

Alsite_Sdope_Al5CuS8_mp-35267

Tasite_Zrdope_Ta9_FeS3_2_mp-3652

Psite_Wdope_Ti_PS3_2_mp-13666

Gasite_Wdope_GaCuS2_mp-5238

Alsite_Mndope_AlPS4_mp-27462

Crsite_Mndope_Nb4CrS8_mp-5306

Tasite_Tidope_Ta9_FeS3_2_mp-3652

Psite_Mndope_Sn_PS3_2_mp-36381

Nisite_Crdope_Co2NiS4_mp-22658

Gesite_Vdope_Zn2GeS4_mp-675748

Gasite_Modope_Ga2CoS4_mp-4152

Cosite_Vdope_Ga2CoS4_mp-4152

Mnsite_Vdope_Mn_GaS2_2_mp-20025

Mnsite_Vdope_Ta4MnS8_mp-3581

Nbsite_Gadope_NbSnS2_mp-9586

Nbsite_Codope_NbSnS2_mp-9586

Psite_Wdope_AlPS4_mp-27462

Alsite_Cudope_Al5CuS8_mvc-16094

Crsite_Wdope_Nb4CrS8_mp-5306

Zrsite_Tidope_ZrSnS3_mp-17324

Nisite_Cudope_Ni3_SnS_2_mp-5528

Mnsite_Fedope_Mn_GaS2_2_mp-20025

Cosite_Fedope_Ga2CoS4_mp-4152

Psite_Vdope_Sn_PS3_2_mp-36381

Mnsite_Crdope_Mn_GaS2_2_mp-20025

Gasite_Nbdope_Ga2CoS4_mp-4152

Psite_Sidope_CrPS4_mp-542096

Cosite_Crdope_Ga2CoS4_mp-4152

Psite_Modope_Sn_PS3_2_mp-36381

Mnsite_Aldope_Ta4MnS8_mp-3581

Nisite_Gedope_Ni3_SnS_2_mp-5528

Tasite_Aldope_Ta4MnS8_mp-3581

Gasite_Mndope_Ga2CoS4_mp-4152

Crsite_Pdope_CrPS4_mp-542096

Nbsite_Zrdope_NbSnS2_mp-9586

Psite_Vdope_Cu3PS4_mp-3934

Cusite_Gadope_GaCuS2_mp-5238

Mnsite_Aldope_MnPS3_mp-8613

Nisite_Sdope_Co2NiS4_mp-22658

Psite_Zndope_CrPS4_mp-542096

Nisite_Zndope_Ti3NiS6_mp-13993

Tisite_Crdope_Ti2CuS4_mp-3951

Psite_Nidope_AlPS4_mp-27462

Tisite_Mndope_Ti_PS3_2_mp-13666

Cosite_Tadope_Ga2CoS4_mp-4152

Mnsite_Crdope_MnPS3_mp-8613

Tisite_Codope_Ti3NiS6_mp-13993

Tisite_Aldope_Ti3NiS6_mp-13993

Crsite_Aldope_CrPS4_mp-542096

Alsite_Cudope_Al5CuS8_mp-35267

Nisite_Gadope_Ni3_SnS_2_mp-5528

Nisite_Fedope_Ni3_SnS_2_mp-5528

Cusite_Sndope_Cu3PS4_mp-3934

Cosite_Pdope_Co2NiS4_mp-22658

Mnsite_Nbdope_Ta4MnS8_mp-3581

Cusite_Sidope_GaCuS2_mp-5238

Psite_Tadope_Sn_PS3_2_mp-36381

Nbsite_Zndope_NbSnS2_mp-9586

Alsite_Crdope_AlPS4_mp-27462

Tisite_Sidope_Ti2CuS4_mp-3951

Crsite_Modope_Nb4CrS8_mp-5306

Cusite_Wdope_Ti2CuS4_mp-3951

Psite_Modope_Ti_PS3_2_mp-13666

Gesite_Cudope_Zn2GeS4_mp-675748

Snsite_Aldope_SnGeS3_mp-5045

Nisite_Mndope_Ti3NiS6_mp-13993

Nbsite_Pdope_NbSnS2_mp-9586

Gasite_Nbdope_Ga2Sn2S5_mp-14280

Nisite_Tadope_Ti3NiS6_mp-13993

Mnsite_Modope_Ta4MnS8_mp-3581

Nisite_Sidope_Ni3_SnS_2_mp-5528

Psite_Cudope_AlPS4_mp-27462

Cosite_Zrdope_Co2NiS4_mp-22658

TaSnS2_mp-4538

Cosite_Nbdope_Ga2CoS4_mp-4152

Znsite_Vdope_Zn2GeS4_mp-675748

Mnsite_Cudope_MnPS3_mp-8613

Mnsite_Tadope_MnPS3_mp-8613

Fesite_Gadope_Ta4FeS8_mp-554416

Psite_Zndope_Sn_PS3_2_mp-36381

Nisite_Cudope_Ti3NiS6_mp-13993

Cusite_Tidope_GaCuS2_mp-5238

Mnsite_Zndope_Ta4MnS8_mp-3581

Snsite_Modope_NbSnS2_mp-9586

Psite_Vdope_AlPS4_mp-27462

Tisite_Gadope_Ti3NiS6_mp-13994

Nisite_Codope_Ni3_SnS_2_mp-5528

Co3_SnS_2_mp-19807

Nisite_Modope_Co2NiS4_mp-22658

Tisite_Wdope_Ti_PS3_2_mp-13666

Crsite_Cudope_Nb4CrS8_mp-5306

Znsite_Nbdope_Zn2GeS4_mp-675748

Psite_Fedope_Sn_PS3_2_mp-36381

Cosite_Nidope_Ga2CoS4_mp-4152

Tisite_Aldope_Ti3NiS6_mp-13994

Gasite_Aldope_Mn_GaS2_2_mp-20025

Mnsite_Nidope_Mn_GaS2_2_mp-20025

Cusite_Vdope_Cu3PS4_mp-3934

Psite_Zrdope_Ti_PS3_2_mp-13666

Ssite_Gadope_Sn_PS3_2_mp-36381

Gasite_Sidope_Mn_GaS2_2_mp-20025

Alsite_Fedope_AlPS4_mp-27462

Gesite_Crdope_Zn2GeS4_mp-675748

Alsite_Modope_AlPS4_mp-27462

Tasite_Zndope_TaSnS2_mp-4538

Alsite_Wdope_Al5CuS8_mp-35267

Fesite_Aldope_Ta9_FeS3_2_mp-3652

Cusite_Zrdope_Cu3PS4_mp-3934

Tisite_Pdope_Ti3NiS6_mp-13994

Mnsite_Gadope_MnPS3_mp-8613

Cosite_Vdope_Co2NiS4_mp-22658

Ti9ZnS16_mp-531696

Alsite_Wdope_Al5CuS8_mvc-16094

Snsite_Mndope_NbSnS2_mp-9586

Nbsite_Tadope_NbSnS2_mp-9586

Crsite_Zndope_Nb4CrS8_mp-5306

Tasite_Tidope_TaSnS2_mp-4538

Cusite_Tidope_Cu3PS4_mp-3934

Crsite_Sidope_Nb4CrS8_mp-5306

Fesite_Gadope_Ta9_FeS3_2_mp-3652

Crsite_Gadope_CrPS4_mp-542096

Tisite_Zndope_Ti3NiS6_mp-13993

Cusite_Tidope_Ti_CuS_4_mp-29091

Crsite_Sndope_Nb4CrS8_mp-5306

Tisite_Mndope_Ti3NiS6_mp-13993

Ta3SnS6_mp-9132

Psite_Gadope_AlPS4_mp-27462

Mnsite_Zrdope_MnPS3_mp-8613

Ti2CuS4_mp-3951

Gasite_Modope_GaCuS2_mp-5238

Snsite_Crdope_Sn_PS3_2_mp-36381

Znsite_Fedope_Zn2GeS4_mp-675748

Psite_Gadope_Cu3PS4_mp-3934

Zrsite_Modope_ZrSnS3_mp-17324

Mnsite_Sndope_MnPS3_mp-8613

Nbsite_Sidope_NbSnS2_mp-9586

Cusite_Sdope_Ti_CuS_4_mp-29091

MnPS3_mp-8613

Nisite_Codope_Co2NiS4_mp-22658

Psite_Tidope_Sn_PS3_2_mp-36381

Tasite_Pdope_TaSnS2_mp-4538

Nisite_Gadope_Ti3NiS6_mp-13993

Tisite_Mndope_Ti2CuS4_mp-3951

Gasite_Tidope_Ga2CoS4_mp-4152

Psite_Codope_Sn_PS3_2_mp-36381

Alsite_Nidope_AlPS4_mp-27462

Snsite_Crdope_NbSnS2_mp-9586

Nisite_Zrdope_Co2NiS4_mp-22658

Nisite_Wdope_Co2NiS4_mp-22658

Cusite_Crdope_Ti2CuS4_mp-3951

Snsite_Gadope_ZrSnS3_mp-17324

Tisite_Sdope_Ti2CuS4_mp-3951

Tasite_Tidope_Ta4MnS8_mp-3581

Psite_Sndope_AlPS4_mp-27462

Cusite_Nidope_Cu3PS4_mp-3934

Psite_Tidope_CrPS4_mp-542096

Cosite_Fedope_Co2NiS4_mp-22658

Nbsite_Fedope_NbSnS2_mp-9586

Gasite_Modope_Ga2Sn2S5_mp-14280

Cusite_Zndope_Cu3PS4_mp-3934

Snsite_Tidope_ZrSnS3_mp-17324

Tasite_Cudope_Ta9_FeS3_2_mp-3652

Cosite_Sdope_Co2NiS4_mp-22658

Cosite_Crdope_Co2NiS4_mp-22658

Alsite_Modope_Al5CuS8_mp-35267

Crsite_Sndope_CrPS4_mp-542096

Alsite_Gedope_AlPS4_mp-27462

Tasite_Zrdope_Ta4MnS8_mp-3581

Psite_Aldope_Cu3PS4_mp-3934

Psite_Gedope_AlPS4_mp-27462

Psite_Crdope_Ti_PS3_2_mp-13666

Nisite_Pdope_Co2NiS4_mp-22658

Psite_Gedope_Sn_PS3_2_mp-36381

Snsite_Gadope_NbSnS2_mp-9586

Alsite_Modope_Al5CuS8_mvc-16094

Alsite_Wdope_AlPS4_mp-27462

Crsite_Modope_CrPS4_mp-542096

Tisite_Gadope_Ti3NiS6_mp-13993

Tisite_Nbdope_Ti_PS3_2_mp-13666

Mnsite_Pdope_Mn_GaS2_2_mp-20025

Cusite_Zndope_Ti_CuS_4_mp-29091

Nbsite_Tidope_NbSnS2_mp-9586

Ni3_SnS_2_mp-5528

Cusite_Fedope_Ti2CuS4_mp-3951

Gasite_Zndope_Ga2CoS4_mp-4152

Psite_Wdope_Cu3PS4_mp-3934

Snsite_Zrdope_ZrSnS3_mp-17324

Cusite_Modope_Ti2CuS4_mp-3951

Psite_Tidope_Ti_PS3_2_mp-13666

Cusite_Mndope_GaCuS2_mp-5238

Psite_Zrdope_CrPS4_mp-542096

Cusite_Mndope_Ti2CuS4_mp-3951

Tisite_Tadope_Ti_PS3_2_mp-13666

Psite_Modope_Cu3PS4_mp-3934

Psite_Aldope_CrPS4_mp-542096

Nb3SnS6_mp-557640

Psite_Gadope_CrPS4_mp-542096

Gasite_Fedope_GaCuS2_mp-5238

Crsite_Wdope_CrPS4_mp-542096

Nb3GeS6_mp-867739

Gasite_Zndope_GaCuS2_mp-5238

Alsite_Codope_Al5CuS8_mvc-16094

Alsite_Codope_Al5CuS8_mp-35267

Psite_Sdope_Cu3PS4_mp-3934

Mnsite_Gedope_Ta4MnS8_mp-3581

Zrsite_Vdope_Zr_PS3_2_mp-8203

Tisite_Aldope_Ti2CuS4_mp-3951

Zrsite_Mndope_ZrSnS3_mp-17324

Zrsite_Pdope_ZrSnS3_mp-17324

Zrsite_Nbdope_ZrSnS3_mp-17324

Co2CuS4_mp-3925

Mnsite_Sndope_Ta4MnS8_mp-3581

Psite_Fedope_AlPS4_mp-27462

Alsite_Mndope_Al5CuS8_mvc-16094

Alsite_Mndope_Al5CuS8_mp-35267

Gasite_Zrdope_Ga2Sn2S5_mp-14280

Gasite_Cudope_Ga2Sn2S5_mp-14280

Cusite_Sidope_Cu3PS4_mp-3934

Crsite_Sidope_CrPS4_mp-542096

Alsite_Tidope_Al5CuS8_mvc-16094

Psite_Tidope_AlPS4_mp-27462

Snsite_Aldope_ZrSnS3_mp-17324

Tisite_Pdope_Ti2CuS4_mp-3951

Alsite_Tidope_Al5CuS8_mp-35267

Nbsite_Mndope_NbSnS2_mp-9586

Mnsite_Gadope_Ta4MnS8_mp-3581

Psite_Sidope_AlPS4_mp-27462

Cosite_Cudope_Ga2CoS4_mp-4152

Mnsite_Cudope_Mn_GaS2_2_mp-20025

Gesite_Gadope_Zn2GeS4_mp-675748

Gasite_Sdope_Ga2Sn2S5_mp-14280

Gasite_Sidope_Ga2Sn2S5_mp-14280

Nbsite_Zrdope_Mn_NbS2_3_mp-10199

Psite_Crdope_Cu3PS4_mp-3934

Cusite_Vdope_GaCuS2_mp-5238

Psite_Sndope_Sn_PS3_2_mp-36381

Gasite_Crdope_GaCuS2_mp-5238

Cusite_Nbdope_Ti2CuS4_mp-3951

Nbsite_Wdope_Mn_NbS2_3_mp-10199

Psite_Gedope_CrPS4_mp-542096

Alsite_Zrdope_Al5CuS8_mvc-16094

Snsite_Vdope_Sn_PS3_2_mp-36381

Alsite_Zrdope_Al5CuS8_mp-35267

Nisite_Zndope_Co2NiS4_mp-22658

Mnsite_Tidope_MnPS3_mp-8613

Mnsite_Sdope_Ta4MnS8_mp-3581

Gasite_Tidope_Ga2Sn2S5_mp-14280

Znsite_Cudope_Zn2GeS4_mp-675748

Psite_Sidope_Sn_PS3_2_mp-36381

Psite_Sndope_Cu3PS4_mp-3934

Snsite_Aldope_Sn_PS3_2_mp-36381

Zrsite_Cudope_Zr_PS3_2_mp-8203

Zrsite_Tadope_ZrSnS3_mp-17324

Tisite_Codope_Ti2CuS4_mp-3951

Mnsite_Sidope_Ta4MnS8_mp-3581

Psite_Gedope_Cu3PS4_mp-3934

Cusite_Nidope_Ti2CuS4_mp-3951

Psite_Gedope_Ti_PS3_2_mp-13666

Psite_Gadope_MnPS3_mp-8613

Nisite_Nbdope_Co2NiS4_mp-22658

Alsite_Zrdope_AlPS4_mp-27462

Psite_Tidope_Cu3PS4_mp-3934

Psite_Sidope_Ti_PS3_2_mp-13666

Psite_Zrdope_Cu3PS4_mp-3934

Snsite_Sdope_ZrSnS3_mp-17324

Cusite_Tadope_Ti2CuS4_mp-3951

Nbsite_Crdope_NbSnS2_mp-9586

Zrsite_Zndope_Zr_PS3_2_mp-8203

Alsite_Tidope_AlPS4_mp-27462

Zrsite_Cudope_ZrSnS3_mp-17324

Psite_Sndope_Ti_PS3_2_mp-13666

Tasite_Sidope_TaSnS2_mp-4538

Psite_Zrdope_AlPS4_mp-27462

Psite_Zndope_AlPS4_mp-27462

Tisite_Gadope_Ti_PS3_2_mp-13666

Nisite_Gedope_Co2NiS4_mp-22658

Cusite_Tidope_Ti2CuS4_mp-3951

Psite_Sidope_Cu3PS4_mp-3934

Snsite_Gadope_Sn_PS3_2_mp-36381

Snsite_Cudope_Ga2Sn2S5_mp-14280

Zrsite_Sdope_Zr_PS3_2_mp-8203

Gesite_Aldope_Zn2GeS4_mp-675748

Gasite_Zndope_Ga2Sn2S5_mp-14280

Psite_Modope_AlPS4_mp-27462

Zrsite_Aldope_Zr_PS3_2_mp-8203

Zrsite_Pdope_Zr_PS3_2_mp-8203

Gesite_Mndope_Zn2GeS4_mp-675748

Nisite_Sidope_Co2NiS4_mp-22658

Zrsite_Aldope_ZrSnS3_mp-17324

Nisite_Sndope_Co2NiS4_mp-22658

Mnsite_Zndope_MnPS3_mp-8613

Alsite_Zndope_AlPS4_mp-27462

Nisite_Aldope_Co2NiS4_mp-22658

Zrsite_Gadope_Zr_PS3_2_mp-8203

Alsite_Cudope_AlPS4_mp-27462

Nisite_Tadope_Co2NiS4_mp-22658

Snsite_Pdope_ZrSnS3_mp-17324

Nisite_Gadope_Co2NiS4_mp-22658

Psite_Gedope_MnPS3_mp-8613

Alsite_Zndope_Al5CuS8_mp-35267

Alsite_Zndope_Al5CuS8_mvc-16094

Cusite_Zrdope_Ti2CuS4_mp-3951

Nisite_Vdope_Co2NiS4_mp-22658

Snsite_Cudope_ZrSnS3_mp-17324

Psite_Crdope_AlPS4_mp-27462

Table SⅡ Entry list of 809 sulfides. Where the first column is the substituted site, the

second is the doped element, third is chemical formula of each compound, and

fourth is the label of the compound in the Material Project database. The

substituted site and doped element is only one atom in each compound.

For example: “Psite_Sndope_Sn_PS3_2_mp-36381” means “The P site has a

substituted Sn atom for Sn(PS3)2.

References

1. B.S Atdaev, V.F. Grin, E.A. Sal`kov, and V.G. Chalaya, Inorg. Mater. 23, 1835 (1987).

2. K. Yamamoto, T. Shiga, and J. Shiomi, Transactions of the JSME 81, No. 824 (2015).