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LiNb2O4
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Li2 Nb4 O8
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2023-11-16 00:00:00
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Li7O6Zr
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Li7 Zr O6
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2023-11-16 00:00:00
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38eb0a99285a33175be23208eeccab04_146_Li7Zr1O6
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A4B2C
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LiNi2S4
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2023-11-16 00:00:00
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A4BCD
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LiO4SiTi
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Li2 Ti2 Si2 O8
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2023-11-16 00:00:00
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LiO4SiTi
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Li2 Ti2 Si2 O8
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2023-11-16 00:00:00
|
[
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pbe
| true |
ce8f7ccc8d5e5e65253bd0a4ccad1361_63_Li2Ti2Si2O8
| 63 |
[
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] | 14 |
A8B3C2D
|
Li2MnO8V3
|
Li2 Mn V3 O8
| 4 |
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1,
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1
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agm003215012
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|
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2023-11-16 00:00:00
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[
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pbe
| true |
48d1649b3aa022cec20881c99d0200ec_2_Li2Mn1V3O8
| 1 |
[
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A8B3C2D
|
Li2MnO8V3
|
Li2 Mn V3 O8
| 4 |
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1
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agm003215013
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2023-11-16 00:00:00
|
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pbe
| true |
4695e0c76c7c81cd8221b66bf3e7e10c_8_Li2Mn1V3O8
| 8 |
[
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A8B3C2D
|
Li2Ni3O8Sn
|
Li2 Ni3 Sn O8
| 4 |
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agm003215014
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2023-11-16 00:00:00
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pbe
| true |
f344179714321b7311613edb0649f2a4_166_Li2Ni3Sn1O8
| 166 |
[
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A8B3C2D
|
Li2Mn3O8Sn
|
Li2 Mn3 Sn O8
| 4 |
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1
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agm003215015
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2023-11-16 00:00:00
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pbe
| true |
c0153789a3406f43753dd31048f40213_160_Li2Mn3Sn1O8
| 160 |
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A8B3C2D
|
Li2Mn3O8Sn
|
Li2 Mn3 Sn O8
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1
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agm003215016
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|
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2023-11-16 00:00:00
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pbe
| true |
505dfe1fef77389211592bd1f3b097b6_166_Li2Mn3Sn1O8
| 166 |
[
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A8B3C2D
|
Li2O8TiV3
|
Li2 Ti V3 O8
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agm003215017
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2023-11-16 00:00:00
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pbe
| true |
83c25209838d92201e668ed9e5022037_8_Li2Ti1V3O8
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A4B2C
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Al2HgSe4
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Al4 Hg2 Se8
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agm003215018
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|
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2023-11-16 00:00:00
|
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pbe
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de6381fbcf85c54c5ec7027a113899db_227_Al4Hg2Se8
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A4BCD
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LiNiO4Sn
|
Li2 Ni2 Sn2 O8
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agm003215019
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2023-11-16 00:00:00
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pbe
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5a9317a8ceef6f59071a12f0a0812979_74_Li2Ni2Sn2O8
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[
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A8B3C2D
|
Li3O8P2Ti
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Li3 Ti P2 O8
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agm003215020
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2023-11-16 00:00:00
|
[
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pbe
| true |
a2a8dd6899885db749209d34da8b37c5_12_Li3Ti1P2O8
| 12 |
[
"Li",
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] | 14 |
A8B3C2D
|
Li2Mn3O8Ti
|
Li2 Ti Mn3 O8
| 4 |
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1,
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1
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agm003215021
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|
[
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2023-11-16 00:00:00
|
[
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pbe
| true |
5d54c6b518bce9666ce00e4143a5511d_166_Li2Ti1Mn3O8
| 166 |
[
"Li",
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] | 14 |
A8B3C2D
|
Li3O8P2Sb
|
Li3 Sb P2 O8
| 4 |
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1,
1,
1
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agm003215022
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|
[
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2023-11-16 00:00:00
|
[
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pbe
| true |
62da307b35f2e879672a356673270501_12_Li3Sb1P2O8
| 12 |
[
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] | 14 |
A4BCD
|
LiNiO4Si
|
Li2 Si2 Ni2 O8
| 4 |
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1,
1,
1
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agm003215023
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|
[
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2023-11-16 00:00:00
|
[
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pbe
| true |
2117a403a64a0a573d8e586b94da937b_74_Li2Si2Ni2O8
| 2 |
[
"Li",
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] | 14 |
A8B3C2D
|
Li2O8TeV3
|
Li2 V3 Te O8
| 4 |
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1
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agm003215024
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|
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2023-11-16 00:00:00
|
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pbe
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af17a5df67effbe3fb858098442d736b_166_Li2V3Te1O8
| 1 |
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A8B3C2D
|
Li2NbO8Ti3
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Li2 Ti3 Nb O8
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agm003215025
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2023-11-16 00:00:00
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ccb401c33bab753542b8adc5c26dc5cd_166_Li2Ti3Nb1O8
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A4BCD
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LiO4RhRu
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Li2 Ru2 Rh2 O8
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agm003215026
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2023-11-16 00:00:00
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f6c92eddfaee6999a7205b0d21702347_74_Li2Ru2Rh2O8
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A8B3C2D
|
Li3NiO8P2
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Li3 Ni P2 O8
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agm003215027
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2023-11-16 00:00:00
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10cb9fa5db51e3fe85ad44a206e3ad1f_12_Li3Ni1P2O8
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A8B3C2D
|
Li2NiO8V3
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Li2 V3 Ni O8
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agm003215028
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2023-11-16 00:00:00
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73fba19498fabd01878ecb09115fb953_8_Li2V3Ni1O8
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A8B3C2D
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Li3O8P2W
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Li3 P2 W O8
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agm003215029
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|
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2023-11-16 00:00:00
|
[
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pbe
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181f99e6a9814608b33f737e56d1ca17_1_Li3P2W1O8
| 1 |
[
"Li",
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A8B3C2D
|
Li2MnNi3O8
|
Li2 Mn Ni3 O8
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agm003215030
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2023-11-16 00:00:00
|
[
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pbe
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c19c1fb7ca90319d7fa39a54029ab29d_2_Li2Mn1Ni3O8
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[
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] | 14 |
A8B3C2D
|
Li2MnNi3O8
|
Li2 Mn Ni3 O8
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1
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agm003215031
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|
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2023-11-16 00:00:00
|
[
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pbe
| true |
77101eb33d14d81f8db1024bc466e2cc_12_Li2Mn1Ni3O8
| 12 |
[
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A8B3C2D
|
Li2Mn3O8V
|
Li2 Mn3 V O8
| 4 |
[
1,
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1
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agm003215032
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|
[
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2023-11-16 00:00:00
|
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pbe
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e322771b0ca6af4ed6ed4b7e537dce25_166_Li2Mn3V1O8
| 166 |
[
"Li",
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] | 14 |
A4BCD
|
LiNiO4Ti
|
Li2 Ti2 Ni2 O8
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1,
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1
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agm003215033
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|
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2023-11-16 00:00:00
|
[
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pbe
| true |
1cca53d6e9fdadc6326dea7c9d59acf0_15_Li2Ti2Ni2O8
| 2 |
[
"Li",
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] | 14 |
A8B3C2D
|
Li2MgNi3O8
|
Li2 Mg Ni3 O8
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1,
1,
1
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agm003215034
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2023-11-16 00:00:00
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1e72e8555304253f116b6fea6cb58907_12_Li2Mg1Ni3O8
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"Lu",
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A4B2C
|
Lu2O4Pd
|
Lu4 Pd2 O8
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[
1,
1,
1
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agm003215035
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|
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2023-11-16 00:00:00
|
[
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pbe
| true |
f6457a15e037de53d83355ece912daa6_64_Lu4Pd2O8
| 64 |
[
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A8B3C2D
|
LiMn3Ni2O8
|
Li Mn3 Ni2 O8
| 4 |
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1,
1,
1
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agm003215036
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|
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2023-11-16 00:00:00
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pbe
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54292979e255b460fe4de2e373278f37_44_Li1Mn3Ni2O8
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A5BC
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BaF5Y
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Ba2 Y2 F10
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1
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agm003215037
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2023-11-16 00:00:00
|
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833a437ef0b0496ec7a5c5e3c0eecaf2_15_Ba2Y2F10
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A4BCD
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LuMgS4Ti
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Lu2 Mg2 Ti2 S8
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agm003215038
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|
[
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2023-11-16 00:00:00
|
[
0.14285714285714285,
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pbe
| true |
36d13c600c42487bae670e37b7ed3857_74_Lu2Mg2Ti2S8
| 1 |
[
"Lu",
"Mg",
"Mn",
"S"
] | 14 |
A8B3C2D
|
LuMg2Mn3S8
|
Lu Mg2 Mn3 S8
| 4 |
[
1,
1,
1
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agm003215039
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|
[
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2023-11-16 00:00:00
|
[
0.07142857142857142,
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pbe
| true |
8629d888bbb9b451c8cc908c5efa0c3c_12_Lu1Mg2Mn3S8
| 1 |
[
"Lu",
"Mg",
"S",
"V"
] | 14 |
A8B3C2D
|
Lu3Mg2S8V
|
Lu3 Mg2 V S8
| 4 |
[
1,
1,
1
] | 3 |
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agm003215040
|
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|
[
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2023-11-16 00:00:00
|
[
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pbe
| true |
bd0ce37432db6a8fe6deb840816264b9_166_Lu3Mg2V1S8
| 1 |
[
"Lu",
"Mg",
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] | 14 |
A8B3C2D
|
LuMg2S8Ti3
|
Lu Mg2 Ti3 S8
| 4 |
[
1,
1,
1
] | 3 |
[
[
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agm003215041
|
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|
[
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2023-11-16 00:00:00
|
[
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pbe
| true |
bf0771cec202a57274de144e3ef2113e_166_Lu1Mg2Ti3S8
| 1 |
[
"Lu",
"Mg",
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] | 14 |
A4BCD
|
LuMgS4V
|
Lu2 Mg2 V2 S8
| 4 |
[
1,
1,
1
] | 3 |
[
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agm003215042
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|
[
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2023-11-16 00:00:00
|
[
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[
0.00019863,
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] | -3.999998 |
[
8.048,
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11.283,
11.283,
3.766,
3.808,
3.809,
3.767,
3.809,
3.767,
3.767,
3.808
] | 10.289317 |
pbe
| true |
cb57ee204b8a88527019842e7577b53d_74_Lu2Mg2V2S8
| 1 |
[
"Lu",
"Mg",
"Mn",
"S"
] | 14 |
A8B3C2D
|
Lu3Mg2MnS8
|
Lu3 Mg2 Mn S8
| 4 |
[
1,
1,
1
] | 3 |
[
[
7.69660096,
0.00181392,
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[
3.84750866,
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[
3.84835184,
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6.27316164
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] |
agm003215043
|
[
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[
9.61971354943286,
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]
] |
[{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Lu", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Lu"]}]
|
[
"Lu",
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"Lu",
"Mg",
"Mg",
"Mn",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S"
] |
2023-11-16 00:00:00
|
[
0.21428571428571427,
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[
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3.829,
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3.775,
3.775,
3.775
] | 2.521904 |
pbe
| true |
54fce6b08d9844d2badba71d6b838b20_12_Lu3Mg2Mn1S8
| 1 |
[
"Lu",
"Mg",
"Mn",
"S"
] | 14 |
A4BCD
|
LuMgMnS4
|
Lu2 Mg2 Mn2 S8
| 4 |
[
1,
1,
1
] | 3 |
[
[
7.6423958,
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[
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agm003215044
|
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[{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Lu", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Lu"]}]
|
[
"Lu",
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"Mg",
"Mn",
"Mn",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S"
] |
2023-11-16 00:00:00
|
[
0.14285714285714285,
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[
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pbe
| true |
9cec482934fe90f4d380077042ca91f6_15_Lu2Mg2Mn2S8
| 1 |
[
"Lu",
"Mg",
"S",
"Ti"
] | 14 |
A8B3C2D
|
Lu3Mg2S8Ti
|
Lu3 Mg2 Ti S8
| 4 |
[
1,
1,
1
] | 3 |
[
[
7.71456784,
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agm003215045
|
[
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[{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Ti", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ti"]}, {"mass": null, "name": "Lu", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Lu"]}]
|
[
"Lu",
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"Lu",
"Mg",
"Mg",
"Ti",
"S",
"S",
"S",
"S",
"S",
"S",
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] |
2023-11-16 00:00:00
|
[
0.21428571428571427,
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[
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pbe
| true |
31066d2038375828a4941752e4b16bc6_166_Lu3Mg2Ti1S8
| 1 |
[
"Mg",
"S",
"Y"
] | 14 |
A4B2C
|
MgS4Y2
|
Y4 Mg2 S8
| 3 |
[
1,
1,
1
] | 3 |
[
[
7.22509814,
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0
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[
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[
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] |
agm003215047
|
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] |
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|
[
"Y",
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"Mg",
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"S",
"S",
"S",
"S",
"S",
"S",
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] |
2023-11-16 00:00:00
|
[
0.14285714285714285,
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[
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] | -87.488714 | -92.796394 |
[
0,
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0,
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[
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[
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] | 0 |
[
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pbe
| true |
edb74da97333ad5d8ad0c14f56efe9ef_122_Y4Mg2S8
| 122 |
[
"Mg",
"Nd",
"S"
] | 14 |
A4B2C
|
MgNd2S4
|
Nd4 Mg2 S8
| 3 |
[
1,
1,
1
] | 3 |
[
[
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[
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[
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] |
agm003215048
|
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2023-11-16 00:00:00
|
[
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pbe
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c45f0d3db516ed1798e5269e9eb774ed_122_Nd4Mg2S8
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A4B2C
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MgNd2S4
|
Nd4 Mg2 S8
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agm003215049
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2023-11-16 00:00:00
|
[
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pbe
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396fe988345d066b17933f7bd831f87b_227_Nd4Mg2S8
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A4B2C
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MgS4Sm2
|
Sm4 Mg2 S8
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agm003215050
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|
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2023-11-16 00:00:00
|
[
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pbe
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7dc21b8ecef0207d54784f01aa6208d2_122_Sm4Mg2S8
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[
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A4B2C
|
MgS4Sm2
|
Sm4 Mg2 S8
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agm003215051
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|
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2023-11-16 00:00:00
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pbe
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2bc71f60320204dabc75c09c5386cce1_227_Sm4Mg2S8
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A4B2C
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MgS4Tb2
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Tb4 Mg2 S8
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agm003215052
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2023-11-16 00:00:00
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cab9bc0296b22fbf07d2fb9305d8d165_122_Tb4Mg2S8
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A4B2C
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BaNd2S4
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Ba2 Nd4 S8
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agm003215053
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2023-11-16 00:00:00
|
[
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pbe
| true |
694fa08b932b7f87ac1bdf03c51a0016_122_Ba2Nd4S8
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A4B2C
|
Mg2O4Tc
|
Mg4 Tc2 O8
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1,
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1
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agm003215055
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|
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2023-11-16 00:00:00
|
[
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pbe
| true |
187c2e27a70833f3c60ffd60338ba8c0_74_Mg4Tc2O8
| 74 |
[
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A4B2C
|
BaLa2O4
|
Ba2 La4 O8
| 3 |
[
1,
1,
1
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agm003215056
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|
[
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2023-11-16 00:00:00
|
[
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pbe
| true |
aa332ddc35672d106bf5b7bd1032c298_63_Ba2La4O8
| 63 |
[
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A7B4C3
|
Mg3Mn4O7
|
Mg3 Mn4 O7
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1,
1,
1
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agm003215057
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|
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2023-11-16 00:00:00
|
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pbe
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27f24b6f8b2dd4da697e32ab4292ca94_71_Mg3Mn4O7
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[
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A4B2C
|
MgO4Ti2
|
Mg2 Ti4 O8
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agm003215058
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2023-11-16 00:00:00
|
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pbe
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87bf4f28f577247db5e3a22b90ab47f2_74_Mg2Ti4O8
| 74 |
[
"Mg",
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A4B2C
|
MgO4Ti2
|
Mg2 Ti4 O8
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agm003215059
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2023-11-16 00:00:00
|
[
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aab27a7d8f09f39b5d4348bfdd1c55ab_160_Mg2Ti4O8
| 160 |
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A4B2C
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MgO4Ti2
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Mg2 Ti4 O8
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agm003215060
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2023-11-16 00:00:00
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[
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pbe
| true |
7bed370be24a1d73f74fb80fb1bbd443_63_Mg2Ti4O8
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A4B2C
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MgPr2S4
|
Pr4 Mg2 S8
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agm003215061
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|
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2023-11-16 00:00:00
|
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pbe
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8ef91f7331370d69c5ec485bf9fde326_122_Pr4Mg2S8
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[
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A4B2C
|
MgPm2S4
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Pm4 Mg2 S8
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agm003215062
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|
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2023-11-16 00:00:00
|
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5bf0220db752e76fb34a3dc9972b43fd_227_Pm4Mg2S8
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A4B2C
|
MgPm2S4
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Pm4 Mg2 S8
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agm003215063
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|
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2023-11-16 00:00:00
|
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0
],
[
0,
0,
0.09911032
]
] | -80.566281 | -85.87396 |
[
0,
0,
0,
0,
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0,
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0,
0,
0,
0,
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[
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6.198,
6.198,
3.773,
3.773,
3.773,
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3.773,
3.773,
3.773
] | 0 |
pbe
| true |
d6e5e6e30566c45945c621dac0eb120d_122_Pm4Mg2S8
| 122 |
[
"Mg",
"S",
"Tm"
] | 14 |
A4B2C
|
MgS4Tm2
|
Tm4 Mg2 S8
| 3 |
[
1,
1,
1
] | 3 |
[
[
7.52461948,
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0
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[
-2.81794525,
7.00063603,
0
],
[
-2.35333712,
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6.40992041
]
] |
agm003215064
|
[
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1.3182360278707959
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] |
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|
[
"Tm",
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"Mg",
"Mg",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S"
] |
2023-11-16 00:00:00
|
[
0.14285714285714285,
0.5714285714285714,
0.2857142857142857
] |
[
[
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[
0,
0,
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] | -80.020567 | -85.32825 |
[
0,
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0
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[
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[
-0.00310257,
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[
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6.255,
3.799,
3.799,
3.799,
3.799,
3.799,
3.799,
3.799,
3.799
] | 0 |
pbe
| true |
0926ebf5999371041b9d5e04505d4b57_122_Tm4Mg2S8
| 122 |
[
"Mg",
"Mn",
"S",
"Ti"
] | 14 |
A8B3C2D
|
Mg2MnS8Ti3
|
Mg2 Ti3 Mn S8
| 4 |
[
1,
1,
1
] | 3 |
[
[
7.25044003,
0.00445644,
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[
3.62056701,
6.47135082,
0.00258539
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agm003215065
|
[
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[
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|
[
"Mg",
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"Ti",
"Ti",
"Ti",
"Mn",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S"
] |
2023-11-16 00:00:00
|
[
0.14285714285714285,
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[
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[
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0.00016398,
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[
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11.34,
3.779,
3.779,
3.773,
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3.779,
3.779,
3.779
] | 5.703678 |
pbe
| true |
14c5de0fbc91aae0249ba32385670909_166_Mg2Ti3Mn1S8
| 1 |
[
"Mg",
"S",
"Sc",
"Ti"
] | 14 |
A4BCD
|
MgS4ScTi
|
Mg2 Sc2 Ti2 S8
| 4 |
[
1,
1,
1
] | 3 |
[
[
7.53750506,
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3.76901024,
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3.7689108,
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6.02400302
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agm003215066
|
[
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[
9.42214077311195,
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[{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sc"]}, {"mass": null, "name": "Ti", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ti"]}]
|
[
"Mg",
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"Ti",
"Ti",
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"S",
"S",
"S",
"S",
"S",
"S",
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] |
2023-11-16 00:00:00
|
[
0.14285714285714285,
0.5714285714285714,
0.14285714285714285,
0.14285714285714285
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[
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[
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[
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3.782,
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pbe
| true |
65d9522d07b1102ab7512f9a0d4315a2_74_Mg2Sc2Ti2S8
| 1 |
[
"Mg",
"Mn",
"S",
"Sc"
] | 14 |
A4BCD
|
MgMnS4Sc
|
Mg2 Sc2 Mn2 S8
| 4 |
[
1,
1,
1
] | 3 |
[
[
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3.77192234,
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[
3.77296584,
1.94181811,
6.02952947
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] |
agm003215067
|
[
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[
9.431181488248843,
5.281399663421432,
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] |
[{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sc"]}]
|
[
"Mg",
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"Sc",
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"Mn",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S"
] |
2023-11-16 00:00:00
|
[
0.14285714285714285,
0.14285714285714285,
0.5714285714285714,
0.14285714285714285
] |
[
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0.00186706,
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[
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0.00530063,
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[
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] | 8.002053 |
[
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11.346,
3.754,
3.785,
3.785,
3.754,
3.785,
3.754,
3.754,
3.785
] | 2.618371 |
pbe
| true |
8aa905a9b315a5779293aedbe3895563_74_Mg2Sc2Mn2S8
| 1 |
[
"Mg",
"S",
"Ti",
"Y"
] | 14 |
A4BCD
|
MgS4TiY
|
Y2 Mg2 Ti2 S8
| 4 |
[
1,
1,
1
] | 3 |
[
[
7.76096096,
0.00117896,
0.00027755
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[
3.88105614,
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0.02374395
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[
3.88135159,
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6.13772303
]
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agm003215068
|
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|
[
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"Ti",
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"S",
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] |
2023-11-16 00:00:00
|
[
0.14285714285714285,
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pbe
| true |
cdf9b5a2f59cc346fa92308144c6a51f_74_Y2Mg2Ti2S8
| 1 |
[
"Mg",
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] | 14 |
A8B3C2D
|
Mg2S8ScTi3
|
Mg2 Sc Ti3 S8
| 4 |
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1,
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1
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[
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agm003215069
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|
[
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"S",
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2023-11-16 00:00:00
|
[
0.14285714285714285,
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pbe
| true |
c18ca3c46d140ae38a755e8d34e2baa0_166_Mg2Sc1Ti3S8
| 1 |
[
"Mg",
"S",
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"V"
] | 14 |
A4BCD
|
MgS4ScV
|
Mg2 Sc2 V2 S8
| 4 |
[
1,
1,
1
] | 3 |
[
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agm003215070
|
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|
[
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2023-11-16 00:00:00
|
[
0.14285714285714285,
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pbe
| true |
81c8277d627fbd012181489b39b22c33_74_Mg2Sc2V2S8
| 1 |
[
"Mg",
"Mn",
"S",
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] | 14 |
A8B3C2D
|
Mg2Mn3S8V
|
Mg2 Mn3 V S8
| 4 |
[
1,
1,
1
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[
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agm003215071
|
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|
[
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2023-11-16 00:00:00
|
[
0.14285714285714285,
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pbe
| true |
54829d6c1a132833559bbd77b9516c2c_166_Mg2Mn3V1S8
| 1 |
[
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] | 14 |
A8B3C2D
|
Mg2MnS8V3
|
Mg2 Mn V3 S8
| 4 |
[
1,
1,
1
] | 3 |
[
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agm003215072
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|
[
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"V",
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2023-11-16 00:00:00
|
[
0.14285714285714285,
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pbe
| true |
41190964399129ba53ddeffa20c08ba4_166_Mg2Mn1V3S8
| 1 |
[
"Mg",
"Mn",
"S",
"Sc"
] | 14 |
A8B3C2D
|
Mg2Mn3S8Sc
|
Mg2 Sc Mn3 S8
| 4 |
[
1,
1,
1
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[
[
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agm003215073
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|
[
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2023-11-16 00:00:00
|
[
0.14285714285714285,
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pbe
| true |
a5070ddf800f033d5db6dbc5550ad6d5_166_Mg2Sc1Mn3S8
| 1 |
[
"Mg",
"S",
"Sc",
"V"
] | 14 |
A8B3C2D
|
Mg2S8Sc3V
|
Mg2 Sc3 V S8
| 4 |
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1,
1,
1
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agm003215074
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|
[
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2023-11-16 00:00:00
|
[
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pbe
| true |
a7fbe2365e6f9ac46b8d03c424237540_166_Mg2Sc3V1S8
| 1 |
[
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] | 14 |
A8B3C2D
|
Mg2S8Ti3Y
|
Y Mg2 Ti3 S8
| 4 |
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1,
1,
1
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agm003215075
|
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|
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2023-11-16 00:00:00
|
[
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pbe
| true |
d6a41cf90e00298a3a17d9c0549c59fe_166_Y1Mg2Ti3S8
| 1 |
[
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] | 14 |
A4B2C
|
Mg2O4V
|
Mg4 V2 O8
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1,
1,
1
] | 3 |
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agm003215076
|
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|
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2023-11-16 00:00:00
|
[
0.2857142857142857,
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pbe
| true |
ec182894a6a57c01d9ea3927081c321c_141_Mg4V2O8
| 1 |
[
"Mg",
"O",
"Pb"
] | 14 |
A4B2C
|
Mg2O4Pb
|
Mg4 Pb2 O8
| 3 |
[
1,
1,
1
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3.21258617,
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agm003215077
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|
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2023-11-16 00:00:00
|
[
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pbe
| true |
dbd19d7aaf5609cc3504c383dae1a58b_55_Mg4Pb2O8
| 55 |
[
"Mg",
"Mn",
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] | 14 |
A4B2C
|
MgMn2S4
|
Mg2 Mn4 S8
| 3 |
[
1,
1,
1
] | 3 |
[
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agm003215078
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|
[
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2023-11-16 00:00:00
|
[
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pbe
| true |
3d269e62ef989c73fae3771f97f094a0_74_Mg2Mn4S8
| 12 |
[
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] | 14 |
A4B2C
|
BeGa2O4
|
Be2 Ga4 O8
| 3 |
[
1,
1,
1
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[
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agm003215079
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|
[
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2023-11-16 00:00:00
|
[
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pbe
| true |
86e05d922691b1770f86223c9e3d6a44_11_Be2Ga4O8
| 11 |
[
"Mn",
"S",
"Zn"
] | 14 |
A4B2C
|
Mn2S4Zn
|
Mn4 Zn2 S8
| 3 |
[
1,
1,
1
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[
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agm003215080
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|
[
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2023-11-16 00:00:00
|
[
0.2857142857142857,
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pbe
| true |
cfcc7b5a3026d273d0d31a166c842a1b_227_Mn4Zn2S8
| 227 |
[
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A8B3C2D
|
Mg2S8Sc3Ti
|
Mg2 Sc3 Ti S8
| 4 |
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1,
1,
1
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agm003215081
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|
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2023-11-16 00:00:00
|
[
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-0.011
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[
[
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[
0.00035454,
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] | 0.993724 |
[
6.265,
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9.329,
8.39,
3.789,
3.789,
3.811,
3.789,
3.811,
3.789,
3.789,
3.789
] | 4.170125 |
pbe
| true |
6e8686219465375cd6cf83dde985efdc_166_Mg2Sc3Ti1S8
| 1 |
[
"Mg",
"Mn",
"S",
"Y"
] | 14 |
A8B3C2D
|
Mg2Mn3S8Y
|
Y Mg2 Mn3 S8
| 4 |
[
1,
1,
1
] | 3 |
[
[
7.48899205,
0.00569714,
0.00434947
],
[
3.83589193,
6.43153842,
0.0043276
],
[
3.83550215,
2.17982653,
6.05121672
]
] |
agm003215082
|
[
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3.029841355716138
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13.2830013546921,
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[
3.9150311943540674,
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1.5650031473886599
],
[
9.626155102860492,
5.4716060659122485,
1.7075372131651971
]
] |
[{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Y"]}]
|
[
"Y",
"Mg",
"Mg",
"Mn",
"Mn",
"Mn",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S"
] |
2023-11-16 00:00:00
|
[
0.14285714285714285,
0.21428571428571427,
0.5714285714285714,
0.07142857142857142
] |
[
[
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[
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[
-0.08703112,
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0.9023067
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] | -84.153219 | -89.4609 |
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0,
-0.023,
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0,
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[
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[
-0.00329679,
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] | 12.006351 |
[
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3.716,
3.764,
3.764,
3.764,
3.764,
3.764,
3.716,
3.764
] | 5.44349 |
pbe
| true |
b35e778c198aed0830ba17a2d10946d6_166_Y1Mg2Mn3S8
| 1 |
[
"Mg",
"S",
"Ti",
"V"
] | 14 |
A4BCD
|
MgS4TiV
|
Mg2 Ti2 V2 S8
| 4 |
[
1,
1,
1
] | 3 |
[
[
7.49492411,
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0.00095182
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[
3.74661508,
6.19351324,
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[
3.74679736,
2.02300899,
5.85422042
]
] |
agm003215083
|
[
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1.8732213838425467,
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1.4705764662524963
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[
9.36794646303084,
5.076857379176585,
1.5989690869283772
]
] |
[{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Ti", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ti"]}, {"mass": null, "name": "V", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["V"]}]
|
[
"Mg",
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"Ti",
"Ti",
"V",
"V",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S"
] |
2023-11-16 00:00:00
|
[
0.14285714285714285,
0.5714285714285714,
0.14285714285714285,
0.14285714285714285
] |
[
[
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[
-0.01774777,
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[
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11.358,
3.78,
3.781,
3.781,
3.78,
3.781,
3.78,
3.78,
3.781
] | 7.403479 |
pbe
| true |
6064249914b05c28c8c419f74b21eab4_74_Mg2Ti2V2S8
| 1 |
[
"Mg",
"Mn",
"S",
"Y"
] | 14 |
A4BCD
|
MgMnS4Y
|
Y2 Mg2 Mn2 S8
| 4 |
[
1,
1,
1
] | 3 |
[
[
7.77906251,
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0.00133234
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[
3.8882267,
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[
3.89082107,
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6.15365612
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agm003215084
|
[
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3.054532923026237
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[
9.723834240633913,
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[{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Y"]}]
|
[
"Y",
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"Mg",
"Mg",
"Mn",
"Mn",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S"
] |
2023-11-16 00:00:00
|
[
0.14285714285714285,
0.14285714285714285,
0.5714285714285714,
0.14285714285714285
] |
[
[
0.6278042,
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],
[
0.01581016,
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] | -85.25449 | -90.56217 |
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[
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0.00518016,
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[
0.00076862,
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[
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3.791,
3.739,
3.791,
3.739,
3.739,
3.791
] | 2.690793 |
pbe
| true |
ddcfdb3f4db5db1a9262c032d8dafb63_74_Y2Mg2Mn2S8
| 1 |
[
"Mg",
"Mn",
"S",
"Ti"
] | 14 |
A4BCD
|
MgMnS4Ti
|
Mg2 Ti2 Mn2 S8
| 4 |
[
1,
1,
1
] | 3 |
[
[
7.18408096,
0.00017088,
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[
3.59199043,
6.47348339,
0.05373539
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[
3.59216032,
2.31439529,
6.04540715
]
] |
agm003215085
|
[
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5.28987305329384
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[
8.980086145889883,
5.403649381709604,
1.6949253504523456
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] |
[{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Ti", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ti"]}]
|
[
"Mg",
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"Ti",
"Mn",
"Mn",
"S",
"S",
"S",
"S",
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"S",
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] |
2023-11-16 00:00:00
|
[
0.14285714285714285,
0.14285714285714285,
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0.14285714285714285
] |
[
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[
0.01469302,
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] | -85.3174 | -90.62508 |
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[
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] | 9.953156 |
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3.768
] | 4.311306 |
pbe
| true |
982446d1eeaf08a40a24b8fc0220fe7b_74_Mg2Ti2Mn2S8
| 1 |
[
"Mg",
"S",
"Ti",
"V"
] | 14 |
A8B3C2D
|
Mg2S8Ti3V
|
Mg2 Ti3 V S8
| 4 |
[
1,
1,
1
] | 3 |
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agm003215086
|
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|
[
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2023-11-16 00:00:00
|
[
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pbe
| true |
cccb593f6c2bcfc826c5e131f687123a_166_Mg2Ti3V1S8
| 1 |
[
"Mg",
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"Y"
] | 14 |
A8B3C2D
|
Mg2S8VY3
|
Y3 Mg2 V S8
| 4 |
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1,
1,
1
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agm003215087
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|
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2023-11-16 00:00:00
|
[
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pbe
| true |
e69900e1d33ce7769dbc62c6a4cdae88_166_Y3Mg2V1S8
| 1 |
[
"Mg",
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] | 14 |
A8B3C2D
|
Mg2S8TiY3
|
Y3 Mg2 Ti S8
| 4 |
[
1,
1,
1
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[
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agm003215088
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|
[
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2023-11-16 00:00:00
|
[
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pbe
| true |
9321a875f0f3d3a336765f3db341c3ad_166_Y3Mg2Ti1S8
| 1 |
[
"Mg",
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A8B3C2D
|
Mg2MoS8Sc3
|
Mg2 Sc3 Mo S8
| 4 |
[
1,
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[
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agm003215089
|
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2023-11-16 00:00:00
|
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pbe
| true |
b269e963d64a3b6e760074817946bc55_166_Mg2Sc3Mo1S8
| 8 |
[
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A8B3C2D
|
Mg2S8Sm3Ti
|
Sm3 Mg2 Ti S8
| 4 |
[
1,
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agm003215090
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[
9.911660850296286,
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1.7190456090873414
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[{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Sm", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sm"]}, {"mass": null, "name": "Ti", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ti"]}]
|
[
"Sm",
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"Sm",
"Mg",
"Mg",
"Ti",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S"
] |
2023-11-16 00:00:00
|
[
0.14285714285714285,
0.5714285714285714,
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[
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pbe
| true |
05ec1ad1a38943cd621f2213b672b506_166_Sm3Mg2Ti1S8
| 1 |
[
"Mg",
"Mn",
"S",
"V"
] | 14 |
A4BCD
|
MgMnS4V
|
Mg2 Mn2 V2 S8
| 4 |
[
1,
1,
1
] | 3 |
[
[
7.06805667,
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3.53293268,
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agm003215091
|
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|
[
"Mg",
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"V",
"V",
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"S",
"S",
"S",
"S",
"S",
"S",
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] |
2023-11-16 00:00:00
|
[
0.14285714285714285,
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[
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pbe
| true |
9a361bb6478f8d13cd3d61e5ae525a5d_44_Mg2Mn2V2S8
| 1 |
[
"Mg",
"Mn",
"S",
"Y"
] | 14 |
A8B3C2D
|
Mg2MnS8Y3
|
Y3 Mg2 Mn S8
| 4 |
[
1,
1,
1
] | 3 |
[
[
7.80810875,
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agm003215092
|
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|
[
"Y",
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"S",
"S",
"S",
"S",
"S",
"S",
"S",
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] |
2023-11-16 00:00:00
|
[
0.14285714285714285,
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[
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pbe
| true |
569d5ecca7887ba481d0b898ba39d903_12_Y3Mg2Mn1S8
| 1 |
[
"Mg",
"Mn",
"S",
"Ti"
] | 14 |
A8B3C2D
|
Mg2Mn3S8Ti
|
Mg2 Ti Mn3 S8
| 4 |
[
1,
1,
1
] | 3 |
[
[
7.31996224,
0.01394583,
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3.65278645,
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[
3.65488603,
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agm003215093
|
[
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[{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Ti", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ti"]}]
|
[
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"S",
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] |
2023-11-16 00:00:00
|
[
0.14285714285714285,
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pbe
| true |
00b44f8d5ca87c3c7fd733e4cbc758c0_166_Mg2Ti1Mn3S8
| 1 |
[
"Mg",
"Mn",
"S",
"Sc"
] | 14 |
A8B3C2D
|
Mg2MnS8Sc3
|
Mg2 Sc3 Mn S8
| 4 |
[
1,
1,
1
] | 3 |
[
[
7.51428019,
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3.74466109,
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3.76891079,
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] |
agm003215094
|
[
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] |
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|
[
"Mg",
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"Mn",
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] |
2023-11-16 00:00:00
|
[
0.14285714285714285,
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[
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] | 2.390322 |
pbe
| true |
c1ce6603fd3927794f54baa864b03561_12_Mg2Sc3Mn1S8
| 1 |
[
"Mn",
"O",
"Ti"
] | 14 |
A4B2C
|
MnO4Ti2
|
Ti4 Mn2 O8
| 3 |
[
1,
1,
1
] | 3 |
[
[
6.11670892,
0,
0
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3.05835399,
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0
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3.05835394,
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agm003215095
|
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[
5.978743294456562,
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|
[
"Ti",
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"Ti",
"Ti",
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"Mn",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2023-11-16 00:00:00
|
[
0.14285714285714285,
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0.2857142857142857
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[
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1e-8
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[
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pbe
| true |
058476d0a4865ec42231d613d60c11b5_227_Ti4Mn2O8
| 227 |
[
"Mn",
"Ni",
"O"
] | 14 |
A4B2C
|
Mn2NiO4
|
Mn4 Ni2 O8
| 3 |
[
1,
1,
1
] | 3 |
[
[
6.27501789,
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agm003215096
|
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|
[
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"O",
"O",
"O",
"O",
"O",
"O",
"O"
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2023-11-16 00:00:00
|
[
0.2857142857142857,
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[
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5.021,
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pbe
| true |
b7f694b14d9bee6bd635bb612444737b_141_Mn4Ni2O8
| 74 |
[
"Mn",
"S",
"Y"
] | 14 |
A4B2C
|
MnS4Y2
|
Y4 Mn2 S8
| 3 |
[
1,
1,
1
] | 3 |
[
[
6.48768088,
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0
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0
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[
0,
0,
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agm003215097
|
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[{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Y"]}]
|
[
"Y",
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"Mn",
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"S",
"S",
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"S",
"S",
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] |
2023-11-16 00:00:00
|
[
0.14285714285714285,
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[
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[
0,
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[
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[
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3.764,
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3.769,
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] | 0.316954 |
pbe
| true |
d3c291f80214fe3dd8226f2f42324aba_36_Y4Mn2S8
| 36 |
[
"Mn",
"O",
"Sc"
] | 14 |
A4B2C
|
Mn2O4Sc
|
Sc2 Mn4 O8
| 3 |
[
1,
1,
1
] | 3 |
[
[
6.03791245,
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agm003215098
|
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|
[
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"Mn",
"Mn",
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"O",
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"O",
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] |
2023-11-16 00:00:00
|
[
0.2857142857142857,
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[
[
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[
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[
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[
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] | 18.000002 |
[
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5.015,
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pbe
| true |
de90b4d2ed6cc0f4f8337d91964909f9_74_Sc2Mn4O8
| 1 |
[
"Mn",
"O",
"Y"
] | 14 |
A4B2C
|
Mn2O4Y
|
Y2 Mn4 O8
| 3 |
[
1,
1,
1
] | 3 |
[
[
6.3022907,
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agm003215099
|
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|
[
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2023-11-16 00:00:00
|
[
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pbe
| true |
302f603663fe6f0b09bced708b0b2160_15_Y2Mn4O8
| 9 |
[
"Mn",
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A4B2C
|
Mn2O4Tc
|
Mn4 Tc2 O8
| 3 |
[
1,
1,
1
] | 3 |
[
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agm003215100
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|
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2023-11-16 00:00:00
|
[
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pbe
| true |
b836353ab203c8808e823c7c533ac2e2_74_Mn4Tc2O8
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[
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A4B2C
|
Mn2O4V
|
Mn4 V2 O8
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[
1,
1,
1
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agm003215101
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|
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2023-11-16 00:00:00
|
[
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pbe
| true |
07e253a305f6562d399cb7d207f211c1_160_Mn4V2O8
| 160 |
[
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A4B3
|
Mo3S4
|
Mo6 S8
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1,
1,
1
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agm003215102
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|
[
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2023-11-16 00:00:00
|
[
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pbe
| true |
408d71c05296ac5df5a1fdc5b6c9abe8_148_Mo6S8
| 148 |
[
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A4B2C
|
Mo2RuSe4
|
Mo4 Ru2 Se8
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1,
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1
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agm003215103
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|
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2023-11-16 00:00:00
|
[
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pbe
| true |
34f461b66a0203a3d5f52e4678887b4a_1_Mo4Ru2Se8
| 1 |
[
"Mo",
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] | 14 |
A3B2C2
|
Mo3S2Se2
|
Mo6 Se4 S4
| 3 |
[
1,
1,
1
] | 3 |
[
[
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agm003215104
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|
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2023-11-16 00:00:00
|
[
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pbe
| true |
3f77404f40848e762d3018d9c8570107_1_Mo6Se4S4
| 1 |
[
"Mo",
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] | 14 |
A4B2C
|
Mo2O4Zn
|
Zn2 Mo4 O8
| 3 |
[
1,
1,
1
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[
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agm003215105
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|
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2023-11-16 00:00:00
|
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pbe
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cc19ccf302581dd3147b2b8e0782d8d8_227_Zn2Mo4O8
| 1 |
[
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A4B2C
|
Bi2O4Pd
|
Bi4 Pd2 O8
| 3 |
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1,
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agm003215107
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|
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2023-11-16 00:00:00
|
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pbe
| true |
efe7867f5992a9446c02409ce4e82f38_108_Bi4Pd2O8
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[
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A9B2C2D
|
Bi2Nb2O9Pb
|
Nb2 Bi2 Pb O9
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1,
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1
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agm003215108
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2023-11-16 00:00:00
|
[
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9c3adceb99608e4bcc4b0f463f8ed96b_139_Nb2Bi2Pb1O9
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[
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A9B2C2D
|
Bi2CaO9Ta2
|
Ca Ta2 Bi2 O9
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agm003215109
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] |
[{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ca"]}]
|
[
"Ca",
"Ta",
"Ta",
"Bi",
"Bi",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2023-11-16 00:00:00
|
[
0.14285714285714285,
0.07142857142857142,
0.6428571428571429,
0.14285714285714285
] |
[
[
0.76523143,
0.04201796,
-0.02129553
],
[
0.04201779,
0.8035863,
0.01717813
],
[
-0.02129562,
0.01717811,
0.6239845
]
] | -111.163817 | -117.48443 |
[
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
-0.00058798,
-0.00027963,
0.00472035
],
[
0.00058798,
0.00027963,
-0.00472035
],
[
0.00203634,
0.00089427,
0.00039904
],
[
-0.00203634,
-0.00089427,
-0.00039904
],
[
0.00221108,
0.00260074,
-0.00652306
],
[
-0.00221108,
-0.00260074,
0.00652306
],
[
0.00327435,
-0.00248881,
-0.00057593
],
[
0.00158617,
0.00101482,
-0.00259696
],
[
-0.00158617,
-0.00101482,
0.00259696
],
[
0.00316191,
-0.00241728,
0.00127769
],
[
-0.00327435,
0.00248881,
0.00057593
],
[
-0.00316191,
0.00241728,
-0.00127769
],
[
0,
0,
0
]
] | 0 |
[
8.042,
8.812,
8.812,
3.339,
3.339,
5.003,
5.003,
5.099,
4.977,
4.977,
5.084,
5.099,
5.084,
5.065
] | 0 |
pbe
| true |
eb4b30cee8a3b360de1e12ad9ea72792_2_Ca1Ta2Bi2O9
| 2 |
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