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[
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[
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] | pbe | true | 1 | agm005266125-pbe-17 | 17 | 0 |
[
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1,
1,
1
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] | pbe | true | 1 | agm005266125-pbe-18 | 18 | 0 |
[
"F",
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1,
1,
1
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] | pbe | true | 1 | agm005266125-pbe-19 | 19 | 0 |
[
"F",
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1,
1,
1
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] | pbe | true | 1 | agm005266125-pbe-2 | 2 | 0 |
[
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1
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] | pbe | true | 1 | agm005266125-pbe-20 | 20 | 0 |
[
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1,
1,
1
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] | pbe | true | 1 | agm005266125-pbe-21 | 21 | 0 |
[
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1,
1,
1
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] | pbe | true | 1 | agm005266125-pbe-22 | 22 | 0 |
[
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1,
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1
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] | pbe | true | 1 | agm005266125-pbe-23 | 23 | 0 |
[
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[
0.00404002,
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]
] | pbe | true | 1 | agm005266125-pbe-24 | 24 | 0 |
[
"F",
"La",
"Na"
] | 18 | A4BC | F4LaNa | Na3 La3 F12 | 3 | [
1,
1,
1
] | 3 | [
[
6.23910166,
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"F",
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"F",
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] | pbe | true | 1 | agm005266125-pbe-25 | 25 | 0 |
[
"F",
"La",
"Na"
] | 18 | A4BC | F4LaNa | Na3 La3 F12 | 3 | [
1,
1,
1
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"F",
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] | pbe | true | 1 | agm005266125-pbe-26 | 26 | 0 |
[
"F",
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"Na"
] | 18 | A4BC | F4LaNa | Na3 La3 F12 | 3 | [
1,
1,
1
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"F",
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] | pbe | true | 1 | agm005266125-pbe-27 | 27 | 0 |
[
"F",
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] | 18 | A4BC | F4LaNa | Na3 La3 F12 | 3 | [
1,
1,
1
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] | pbe | true | 1 | agm005266125-pbe-28 | 28 | 0 |
[
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1,
1,
1
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] | pbe | true | 1 | agm005266125-pbe-29 | 29 | 0 |
[
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1,
1
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] | pbe | true | 1 | agm005266125-pbe-3 | 3 | 0 |
[
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1,
1
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] | pbe | true | 1 | agm005266125-pbe-30 | 30 | 0 |
[
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1
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] | pbe | true | 1 | agm005266125-pbe-31 | 31 | 0 |
[
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] | pbe | true | 1 | agm005266125-pbe-32 | 32 | 0 |
[
"F",
"La",
"Na"
] | 18 | A4BC | F4LaNa | Na3 La3 F12 | 3 | [
1,
1,
1
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[
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] | pbe | true | 1 | agm005266125-pbe-33 | 33 | 0 |
[
"F",
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] | 18 | A4BC | F4LaNa | Na3 La3 F12 | 3 | [
1,
1,
1
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"F",
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"F",
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] | pbe | true | 1 | agm005266125-pbe-34 | 34 | 0 |
[
"F",
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] | 18 | A4BC | F4LaNa | Na3 La3 F12 | 3 | [
1,
1,
1
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[
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] | 2024-05-07 00:00:00 | [
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] | pbe | true | 1 | agm005266125-pbe-35 | 35 | 1 |
[
"F",
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] | 18 | A4BC | F4LaNa | Na3 La3 F12 | 3 | [
1,
1,
1
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] | pbe | true | 1 | agm005266125-pbe-36 | 36 | 1 |
[
"F",
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] | 18 | A4BC | F4LaNa | Na3 La3 F12 | 3 | [
1,
1,
1
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[
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] | pbe | true | 1 | agm005266125-pbe-37 | 37 | 1 |
[
"F",
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1,
1
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] | pbe | true | 1 | agm005266125-pbe-38 | 38 | 1 |
[
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1,
1,
1
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] | pbe | true | 1 | agm005266125-pbe-39 | 39 | 1 |
[
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1,
1,
1
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] | pbe | true | 1 | agm005266125-pbe-4 | 4 | 0 |
[
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] | pbe | true | 1 | agm005266125-pbe-40 | 40 | 1 |
[
"F",
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1,
1,
1
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] | pbe | true | 1 | agm005266125-pbe-41 | 41 | 1 |
[
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1,
1
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] | pbe | true | 1 | agm005266125-pbe-42 | 42 | 1 |
[
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1,
1,
1
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] | pbe | true | 1 | agm005266125-pbe-5 | 5 | 0 |
[
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1
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[
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] | pbe | true | 1 | agm005266125-pbe-6 | 6 | 0 |
[
"F",
"La",
"Na"
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1,
1,
1
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[
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] | pbe | true | 1 | agm005266125-pbe-7 | 7 | 0 |
[
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1,
1,
1
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] | pbe | true | 1 | agm005266125-pbe-8 | 8 | 0 |
[
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1,
1,
1
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] | pbe | true | 1 | agm005266125-pbe-9 | 9 | 0 |
[
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1
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] | pbe | true | 14 | agm005266128-pbe-153 | 153 | 0 |
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