elements listlengths 1 9 | nsites int32 1 444 | chemical_formula_anonymous stringlengths 1 18 | chemical_formula_reduced stringlengths 1 23 | chemical_formula_descriptive stringlengths 2 34 | nelements int8 1 9 | dimension_types listlengths 3 3 | nperiodic_dimensions int8 3 3 | lattice_vectors listlengths 3 3 | immutable_id stringlengths 4 13 ⌀ | cartesian_site_positions listlengths 1 444 | species stringlengths 138 1.25k | species_at_sites listlengths 1 444 | last_modified stringlengths 19 19 | elements_ratios listlengths 1 9 | stress_tensor listlengths 0 3 | energy float64 -2,749.01 5.19k | magnetic_moments listlengths 0 444 | forces listlengths 0 444 | total_magnetization float64 -340.3 383 ⌀ | dos_ef float64 -14.23 392 ⌀ | functional stringclasses 1
value | cross_compatibility bool 1
class | entalpic_fingerprint stringlengths 37 62 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
[
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1
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[
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1
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0.... | -0 | 9.30056 | pbe | true | 96f7d83cf9747d225e52ebdca9e9b464_166_Rb2Pb17 |
[
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1
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] | 1.906356 | 9.933978 | pbe | true | 15ac0d1f0ba5c71f1c609cdb321bbfbd_216_Ru5Pb1 |
[
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1,
1
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1.565795... | [{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}] | [
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[
... | -0 | 3.551008 | pbe | true | a0860f577d7c2a0054e61eafa77398be_164_Tl4Pb3 |
[
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1
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0.0028959... | -0.000001 | 9.014902 | pbe | true | 25263bb2064b94fa22d8d1923d8f052a_29_Pd12S12 |
[
"Pd",
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] | 8 | AB | PdSe | Pd4 Se4 | 2 | [
1,
1,
1
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] | 0.001464 | 9.749528 | pbe | true | d39ff003ce0e46c3961567e6f188537a_51_Pd4Se4 |
[
"Pd",
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] | 8 | A3B | PdSm3 | Sm6 Pd2 | 2 | [
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1,
1
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0.58819346315015... | [{"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}, {"mass": null, "name": "Sm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sm"]}] | [
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... | -0.000007 | 10.686278 | pbe | true | cc3fb1d77f7c53b28ded3da35b2f6f53_63_Sm6Pd2 |
[
"Pd",
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] | 9 | A2B | PdSe2 | Pd3 Se6 | 2 | [
1,
1,
1
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... | [{"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}] | [
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0.00124... | 0 | 3.622709 | pbe | true | ba3d9b39a011bb7ef3e9e45aa73ac7cb_12_Pd3Se6 |
[
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1,
1
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-0.003... | 1.158869 | 10.87825 | pbe | true | 15c6034b67bdc2e8af91be528b0908f2_183_Te10Pd2 |
[
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1
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0.00057... | 0.317932 | 3.880658 | pbe | true | 6dfe2fe3eae92aa7b3151cf461de5f5e_12_Sr4Pd2 |
[
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1,
1
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... | 0 | 2.094467 | pbe | true | 76b78880d88ecdd2b8689f7669d7cb2d_12_Yb4Pd2 |
[
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1
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-0.00... | -0.000069 | 10.053262 | pbe | true | 6ecc26333bab6e7840ae41ecdfdfe4f7_136_Pd4W4 |
[
"Pm",
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1,
1,
1
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[
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0,
0
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[
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[
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"Pm",
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] | -0.000002 | 10.100498 | pbe | true | 6002f453226a6ad54304a4022b12569c_225_Pm7Pr1 |
[
"Pm",
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1,
1,
1
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[
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0
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[
0,
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[
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-0.001... | 0.000003 | 8.460332 | pbe | true | d681e2c2e8df6d9ba87a634b2a917af1_18_Pm6Pt4 |
[
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1,
1,
1
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[
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[
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2.11766046... | [{"mass": null, "name": "Tm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tm"]}, {"mass": null, "name": "Pm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pm"]}] | [
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[
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[
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] | 0.000001 | 9.904208 | pbe | true | b7be5dbe3a442abb93ba4330f8cbcee6_12_Pm3Tm4 |
[
"Pm",
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1,
1,
1
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[
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0,
0
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[
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[
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... | [{"mass": null, "name": "Tm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tm"]}, {"mass": null, "name": "Pm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pm"]}] | [
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"Tm",
"Tm",
"Tm",
"Tm",
"Tm",
"Tm",
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[
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0.0000... | -0.000101 | 16.182743 | pbe | true | 0f94c7904b879b3887ff60db473e69db_65_Pm2Tm8 |
[
"Pm",
"Zn"
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1,
1,
1
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[
3.55824785,
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0
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[
-3.08505739,
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0
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[
0,
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] | [{"mass": null, "name": "Pm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pm"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}] | [
"Zn",
"Pm",
"Pm"
] | 2023-11-16 06:57:59 | [
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] | 0.564378 | 3.470591 | pbe | true | 8ff2a9f6ef6d378e4cac883a9b928539_123_Pm2Zn1 |
[
"Pr",
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1,
1,
1
] | 3 | [
[
3.46446545,
2.7e-7,
-0.98603569
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[
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[
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... | [{"mass": null, "name": "Tb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tb"]}, {"mass": null, "name": "Pr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pr"]}] | [
"Tb",
"Tb",
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0.5
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] | -27.499979 | [
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[
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0.003874... | 0.000142 | 10.725018 | pbe | true | f4969117f46c7c856e2b8db67b51bad6_44_Tb3Pr3 |
[
"Pr",
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] | 5 | A4B | PrTm4 | Pr1 Tm4 | 2 | [
1,
1,
1
] | 3 | [
[
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0,
0
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[
0,
5.58008206,
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[
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[
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] | [{"mass": null, "name": "Pr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pr"]}, {"mass": null, "name": "Tm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tm"]}] | [
"Pr",
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"Tm",
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[
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[
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[
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[
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[
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] | 0.000033 | 7.743039 | pbe | true | 8d5b878f1440618c88a64c123f6d220c_221_Pr1Tm4 |
[
"Pt",
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] | 8 | AB | PtRh | Pt4 Rh4 | 2 | [
1,
1,
1
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[
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0,
0
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[
0,
4.55843865,
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[
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[
0.394125... | [{"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}] | [
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"Pt",
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... | -0.018934 | 17.059595 | pbe | true | 3700d217dd8c7b5954ce522a7cdc679e_62_Pt4Rh4 |
[
"Pt",
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1,
1,
1
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[
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0
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[
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] | 0.000095 | 14.594545 | pbe | true | a2b0c833c4f93796b533c48448d6546e_225_Zn1Pt7 |
[
"Rb",
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1,
1,
1
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[
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0,
0
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[
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] | 0.016642 | null | pbe | true | 88cf8460043dfdd76cbb897183ad2f7e_187_Rb1W1 |
[
"Pu",
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1,
1,
1
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[
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[
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[
0.0002... | 10.26386 | 15.118889 | pbe | true | 1266be030ab9a4223056d4a29174e886_12_Pu2Zr10 |
[
"Rb",
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1,
1,
1
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[
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[
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[
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] | -0 | -0.000196 | pbe | true | 2e9a30d48dc9be257025a5feaa0aea9a_139_Rb2Se1 |
[
"Re",
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] | 5 | A4B | ReSc4 | Sc4 Re1 | 2 | [
1,
1,
1
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[
-1.84750868,
1.84750868,
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[
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[
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[
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0,... | [{"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}] | [
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[
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[
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] | -0.000002 | 3.706448 | pbe | true | 27b213c84245872aa9743d948a7c5a9c_139_Sc4Re1 |
[
"Re",
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1,
1,
1
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[
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0,
0
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[
0,
4.81191173,
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[
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... | [{"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}] | [
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[
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0.00... | -0.000017 | 8.431433 | pbe | true | 9207366f67680923e99c10c1b6b033de_10_Re4Rh4 |
[
"Re",
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1,
1,
1
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[
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0,
0
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[
0,
7.56837,
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[
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] | agm004455566 | [
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[
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6... | [{"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Re"]}] | [
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[
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[
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0.000... | 0.000089 | 9.376603 | pbe | true | c09e3e21c4e859c4872df91f69980f92_136_Re4Se4 |
[
"Re",
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] | 8 | A3B | Re3Sr | Sr2 Re6 | 2 | [
1,
1,
1
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[
3.60472536,
-4.49052203,
0
],
[
3.60472536,
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0
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[
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[
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2.526463297292... | [{"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}] | [
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"Re",
"Re",
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[
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[
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... | 0.000023 | 7.429289 | pbe | true | 248549d12511599be6dece9b67510698_63_Sr2Re6 |
[
"Re",
"Tl"
] | 3 | A2B | ReTl2 | Tl2 Re1 | 2 | [
1,
1,
1
] | 3 | [
[
5.75286071,
0.03460521,
-2e-8
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[
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[
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[
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] | [{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Re"]}] | [
"Re",
"Tl",
"Tl"
] | 2023-11-16 06:57:59 | [
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[
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[
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] | -13.674524 | [
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[
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[
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] | 0.010383 | 2.949754 | pbe | true | e8171b088e1f764f0a3b9c674420dab6_139_Tl2Re1 |
[
"Rh",
"S"
] | 5 | A4B | RhS4 | Rh1 S4 | 2 | [
1,
1,
1
] | 3 | [
[
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0,
0
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[
0,
4.60764224,
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[
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] | [{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}] | [
"S",
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"S",
"S",
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[
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[
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[
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0
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] | 0.000522 | 6.899734 | pbe | true | 8b4b60cb293f61468551a265f17f6674_221_Rh1S4 |
[
"Rh",
"Te"
] | 3 | A2B | Rh2Te | Te1 Rh2 | 2 | [
1,
1,
1
] | 3 | [
[
2.09753706,
-3.63304076,
0
],
[
2.09753706,
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0
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[
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] | 0 | 1.810595 | pbe | true | 35f9d43dc48630ae6d64ba370f7aa435_164_Te1Rh2 |
[
"Rh",
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1,
1
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[
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] | 0 | 2.019667 | pbe | true | 0a0cc8e951409732be667977ef21f19d_139_Si2Rh3 |
[
"Ru",
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1,
1,
1
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] | -0.00031 | 4.492652 | pbe | true | fe6344798abb4f7cba65deb152117033_25_Ru1Se3 |
[
"Rh",
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1,
1,
1
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[
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] | -0.000001 | 1.918621 | pbe | true | 5a1906043c27cbf21422c37b4db6b337_194_Zr2Rh2 |
[
"Ru",
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1,
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1
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... | 0 | 5.017263 | pbe | true | 8099a19334d6cbb3152cad9799d1a9de_166_Tm4Ru3 |
[
"Ru",
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1
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] | 0.617092 | 11.350153 | pbe | true | c5156aa863d42e5d767a787972915187_191_Te3Ru4 |
[
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1
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] | 0.000003 | 0 | pbe | true | 4d7ddd24212aad2fc1cde5f8716f2097_47_Sr3S3 |
[
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1
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[
0.00177925... | 0.000282 | 5.413247 | pbe | true | 9802b3e69db498e438d202a03ffa0bbf_187_Ti4S6 |
[
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1
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[
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... | 0 | 0 | pbe | true | 6b93c8505f91cfbc239bc2e0c464b84a_11_Zn2S6 |
[
"Sb",
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] | 8 | A5B3 | Sb5Si3 | Si3 Sb5 | 2 | [
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1,
1
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0
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] | 0.000003 | 4.262283 | pbe | true | 73bd7dd77cc3ca103ee9b32b7f284862_65_Si3Sb5 |
[
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1,
1
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[
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... | [{"mass": null, "name": "Tb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tb"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}] | [
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[
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[
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] | 0 | 3.762549 | pbe | true | ff7f49707ad6287d23760f70124bfb44_65_Tb1Sb5 |
[
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1,
1
] | 3 | [
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[
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[
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] | agm003800214 | [
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"Sb",
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"Y",
"Y"
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[
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] | 0.000086 | 3.325367 | pbe | true | c597de3e0d36543805da95435da80691_166_Y3Sb1 |
[
"Sc",
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1,
1,
1
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[
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"Sc",
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"Te",
"Te",
"Te",
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] | 0.000962 | 7.236377 | pbe | true | 77cd2b18ed23fcfc2237ec7026cdced0_216_Sc1Te5 |
[
"Sc",
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1,
1,
1
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0,
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[
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"Sc",
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"Sc",
"Zn",
"Zn",
"Zn",
"Zn",
"Zn",
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] | 2023-11-16 06:57:59 | [
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... | 0.000362 | 8.078948 | pbe | true | 8986c0fc088a6ee548786b8e868e5c64_63_Sc4Zn6 |
[
"Se",
"Si"
] | 4 | A3B | Se3Si | Si1 Se3 | 2 | [
1,
1,
1
] | 3 | [
[
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0
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[
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[
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] | [{"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}] | [
"Se",
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] | 2023-11-16 06:57:59 | [
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] | 0.000009 | 2.781794 | pbe | true | d0c92be4d0c7aa7b7d4ce75367fe35b8_123_Si1Se3 |
[
"Se",
"Zr"
] | 4 | AB | SeZr | Zr2 Se2 | 2 | [
1,
1,
1
] | 3 | [
[
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0,
0
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[
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[
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[
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] | -0 | 2.096971 | pbe | true | 7dedf8c106f90ddb59ad50cb9b96d03a_164_Zr2Se2 |
[
"Sn",
"Tm"
] | 9 | A5B4 | Sn4Tm5 | Tm5 Sn4 | 2 | [
1,
1,
1
] | 3 | [
[
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[
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... | -0.000004 | 5.316922 | pbe | true | 04382950bc3561da91f58a0e003f7dae_139_Tm5Sn4 |
[
"Ta",
"Tl"
] | 4 | A3B | TaTl3 | Ta1 Tl3 | 2 | [
1,
1,
1
] | 3 | [
[
5.22026518,
0,
0
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[
0,
3.18525311,
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[
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[
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[
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] | -0.000001 | 1.91946 | pbe | true | 80a8e2c05093101610d8f9faa5e952d0_10_Ta1Tl3 |
[
"Ta",
"Tl"
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1,
1,
1
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[
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0
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[
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... | [{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}] | [
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[
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0.... | -0.000025 | 6.547032 | pbe | true | 441d3dab9353df57f76bf275adad1bf0_1_Ta4Tl8 |
[
"Ta",
"W"
] | 6 | A5B | TaW5 | Ta1 W5 | 2 | [
1,
1,
1
] | 3 | [
[
2.60503669,
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0
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[
2.60503669,
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] | [{"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
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[
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[
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] | 0.000002 | 3.64746 | pbe | true | 59d00143ef91297968e57326ea6da8c3_191_Ta1W5 |
[
"Tc",
"W"
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1,
1,
1
] | 3 | [
[
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[
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... | [{"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}] | [
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[
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] | -0.000004 | 7.002173 | pbe | true | c7ac2177487e18b4b2a579808da7edf1_141_Tc4W2 |
[
"Th",
"Zn"
] | 6 | A2B | ThZn2 | Th2 Zn4 | 2 | [
1,
1,
1
] | 3 | [
[
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[
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[
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[
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[
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[
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[
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[
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[
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] | -90.671155 | [
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0.688,
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[
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[
0.00063485,
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... | 2.495088 | 26.838213 | pbe | true | 47d571ab1caf285b73d5e9af1b412c64_86_Ac8Ce2Ge8 |
[
"Ac",
"Cd",
"Zn"
] | 13 | A8B4C | AcCd8Zn4 | Ac1 Zn4 Cd8 | 3 | [
1,
1,
1
] | 3 | [
[
5.77524096,
0,
0
],
[
2.88762048,
6.91354844,
0
],
[
2.88762048,
0,
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]
] | agm003671871 | [
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[
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[
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4.4972... | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Ac", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ac"]}, {"mass": null, "name": "Zn", "attached"... | [
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"Zn",
"Zn",
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"Cd",
"Cd",
"Cd",
"Cd",
"Cd",
"Cd",
"Cd"
] | 2023-11-16 06:57:59 | [
0.07692307692307693,
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0.3076923076923077
] | [
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[
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[
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] | -18.261196 | [
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[
0,
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],
[
0,
-0.00025176,
... | 0 | 2.522674 | pbe | true | 4bec3f6f221f0fc61fdc6fd43d4dfdb6_139_Ac1Zn4Cd8 |
[
"Ac",
"Cl",
"Pm"
] | 5 | A3BC | AcClPm3 | Ac1 Pm3 Cl1 | 3 | [
1,
1,
1
] | 3 | [
[
5.52979724,
0,
0
],
[
0,
5.52979724,
0
],
[
0,
0,
5.52979724
]
] | agm001103552 | [
[
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[
0,
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0
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[
0,
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[
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[
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] | [{"mass": null, "name": "Ac", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ac"]}, {"mass": null, "name": "Pm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pm"]}, {"mass": null, "name": "Cl", "attached"... | [
"Ac",
"Cl",
"Pm",
"Pm",
"Pm"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.6
] | [
[
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[
0,
0.3211456,
0
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[
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0.3211456
]
] | -22.817837 | [
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[
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[
0,
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0
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[
0,
0,
0
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[
0,
0,
0
]
] | -0.000005 | 4.785694 | pbe | true | 887ff217f14df2a7ffe9c087dd92af21_221_Ac1Pm3Cl1 |
[
"Ac",
"Co",
"Li"
] | 13 | A8B3C2 | Ac8Co3Li2 | Li2 Ac8 Co3 | 3 | [
1,
1,
1
] | 3 | [
[
6.69582049,
0.02832255,
-2.53377632
],
[
-1.25006491,
7.27540359,
-3.22212883
],
[
0.16415354,
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9.73234603
]
] | agm005619771 | [
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5.568789695727869,
5.459818918216924,
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0.04111942427213109,
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[
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[... | [{"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Ac", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ac"]}, {"mass": null, "name": "Li", "attached"... | [
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"Li",
"Ac",
"Ac",
"Ac",
"Ac",
"Ac",
"Ac",
"Ac",
"Ac",
"Co",
"Co",
"Co"
] | 2023-11-16 06:57:59 | [
0.6153846153846154,
0.23076923076923078,
0.15384615384615385
] | [
[
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[
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],
[
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] | -57.141813 | [
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[
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[
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[
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[
0.00421392,
0.00104073,
0.00071507
],
[
-0.00421392,
-0.00104073,
-0... | -0 | 10.503984 | pbe | true | f87df725377e0bc484d93b57e2ff0952_12_Li2Ac8Co3 |
[
"Ge",
"Mg",
"Se"
] | 22 | A6B4C | GeMg4Se6 | Mg8 Ge2 Se12 | 3 | [
1,
1,
1
] | 3 | [
[
7.01215512,
0.000001,
2.11732159
],
[
3.20140073,
6.37046072,
2.06769557
],
[
-0.05327166,
0.02391781,
12.84653808
]
] | agm006106114 | [
[
5.209099812574489,
6.265116779200449,
11.008122907772604
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[
2.0192990527249166,
3.0679272837810987,
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[
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4.529403937530994,
14.94673365521851
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[
... | [{"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Mg", "attached"... | [
"Mg",
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"Se",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se"
] | 2023-11-16 06:57:59 | [
0.09090909090909091,
0.36363636363636365,
0.5454545454545454
] | [
[
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[
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1.0818331,
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[
0.03985352,
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] | -84.890308 | [
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] | [
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[
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],
[
-0.00281655,
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],
[
0.00880803,
0.0028... | 0 | -0.006026 | pbe | true | 6826c8a250bb09572e26e82d78cff23d_9_Mg8Ge2Se12 |
[
"Ac",
"Cu",
"Sn"
] | 5 | A3BC | Ac3CuSn | Ac3 Cu1 Sn1 | 3 | [
1,
1,
1
] | 3 | [
[
5.75528249,
0,
0
],
[
0,
5.75528249,
0
],
[
0,
0,
5.75528249
]
] | agm001163383 | [
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0,
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0
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[
0,
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2.877641245
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[
2.877641245,
0,
0
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[
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2.877641245,
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[
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] | [{"mass": null, "name": "Ac", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ac"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "Cu", "attached"... | [
"Ac",
"Ac",
"Ac",
"Sn",
"Cu"
] | 2023-11-16 06:57:59 | [
0.6,
0.2,
0.2
] | [
[
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0,
0
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[
0,
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0
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[
0,
0,
-1.0512134
]
] | -20.933922 | [
0,
0,
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0,
0
] | [
[
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[
0,
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[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
]
] | -0.000151 | 5.770479 | pbe | true | 565a478da3ed8d0a4ca0d9c5998c002b_221_Ac3Cu1Sn1 |
[
"Ac",
"Dy",
"Hg"
] | 12 | A6B5C | Ac5DyHg6 | Ac5 Dy1 Hg6 | 3 | [
1,
1,
1
] | 3 | [
[
5.55176104,
-0.35102331,
0.89653876
],
[
-0.0220095,
7.38793253,
3.02957193
],
[
1.29023563,
0.34440716,
9.69277441
]
] | agm006118367 | [
[
4.575914850513875,
1.2608638053938581,
7.481689337402825
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[
2.280860462156661,
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[
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1.514785965
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[
4.539121156082299,
4.901886755748713,
9.125822692215008
],
[
2.244072319486124,
... | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Ac", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ac"]}, {"mass": null, "name": "Dy", "attached"... | [
"Ac",
"Ac",
"Ac",
"Ac",
"Ac",
"Hg",
"Hg",
"Hg",
"Hg",
"Hg",
"Hg",
"Dy"
] | 2023-11-16 06:57:59 | [
0.4166666666666667,
0.08333333333333333,
0.5
] | [
[
1.8424573,
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[
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2.0847433,
0.06502558
],
[
0.05791685,
0.06502578,
1.9456393
]
] | -32.439703 | [
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0.087,
0.057,
0.007,
0.007,
0.005,
0.005,
0.007,
0.007,
0.077
] | [
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[
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[
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[
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[
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-0.00100872
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[
0.00444902,
0.00275439,
0.00004619
],
[... | 1.182087 | 13.07898 | pbe | true | 2508a7d7d36fb05db32a443b81b4dc02_12_Ac5Dy1Hg6 |
[
"Ac",
"Dy",
"Tl"
] | 16 | A12B3C | Ac3DyTl12 | Ac3 Dy1 Tl12 | 3 | [
1,
1,
1
] | 3 | [
[
4.94932889,
0,
0
],
[
0,
4.94932889,
0
],
[
0,
0,
19.84037322
]
] | agm005912509 | [
[
0,
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[
0,
0,
9.92018661
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[
0,
0,
15.046918019252386
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[
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[
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0
],
[
2.474664445,
2.474664445,
4.920191933609794
],
[
2.474664445,
2.474664445,
9.92... | [{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Ac", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ac"]}, {"mass": null, "name": "Dy", "attached"... | [
"Ac",
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"Tl",
"Tl",
"Tl",
"Tl",
"Tl",
"Tl",
"Tl",
"Tl",
"Tl",
"Tl"
] | 2023-11-16 06:57:59 | [
0.1875,
0.0625,
0.75
] | [
[
2.9003994,
0,
0
],
[
0,
2.9003994,
0
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[
0,
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2.9528184
]
] | -49.867862 | [
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0,
0,
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] | [
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[
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[
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[
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[
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[
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[
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[
0,
0,
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[
0,
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[
0,
... | 0 | 7.257922 | pbe | true | 793170934e35d9ae86ca6400b564ab19_123_Ac3Dy1Tl12 |
[
"Ac",
"Er",
"Eu"
] | 4 | A2BC | AcEr2Eu | Ac1 Eu1 Er2 | 3 | [
1,
1,
1
] | 3 | [
[
3.79131855,
0,
0
],
[
0,
3.79131855,
0
],
[
0,
0,
10.06023314
]
] | agm001162159 | [
[
1.895659275,
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5.03011657
],
[
1.895659275,
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0
],
[
0,
0,
7.54827773270737
],
[
0,
0,
2.51195540729263
]
] | [{"mass": null, "name": "Ac", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ac"]}, {"mass": null, "name": "Er", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Er"]}, {"mass": null, "name": "Eu", "attached"... | [
"Eu",
"Ac",
"Er",
"Er"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
1.0440745,
0,
0
],
[
0,
1.0440745,
0
],
[
0,
0,
0.9562129
]
] | -23.094595 | [
6.937,
-0.031,
0.094,
0.094
] | [
[
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0
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[
0,
0,
0
],
[
0,
0,
-0.00387904
],
[
0,
0,
0.00387904
]
] | 7.528463 | 6.25992 | pbe | true | 1dc7cb28e923231613e798df326548c3_123_Ac1Eu1Er2 |
[
"Ac",
"Er",
"Zn"
] | 8 | A4B3C | Ac3ErZn4 | Ac3 Er1 Zn4 | 3 | [
1,
1,
1
] | 3 | [
[
3.8138281,
0,
0
],
[
0,
3.81382709,
0
],
[
0,
0,
15.27748663
]
] | agm005951286 | [
[
1.90691405,
1.906913545,
3.6324503863830193
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[
1.90691405,
1.906913545,
7.638743315
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[
1.90691405,
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11.64503624361698
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[
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13.77051458494247
],
[
0,
0,
1.5069720450575317
],
[
0,
0,
5.6615419951357735... | [{"mass": null, "name": "Ac", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ac"]}, {"mass": null, "name": "Er", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Er"]}, {"mass": null, "name": "Zn", "attached"... | [
"Ac",
"Ac",
"Ac",
"Zn",
"Zn",
"Zn",
"Zn",
"Er"
] | 2023-11-16 06:57:59 | [
0.375,
0.125,
0.5
] | [
[
1.6360222,
0,
0
],
[
0,
1.6360214,
0
],
[
0,
0,
1.3795538
]
] | -23.956927 | [
0,
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0,
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0,
0,
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0
] | [
[
0,
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[
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[
0,
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[
0,
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[
0,
0,
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[
0,
0,
0.00624011
],
[
0,
0,
-0.00624011
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[
0,
0,
0
]
] | -0.000178 | 9.171891 | pbe | true | 4d1ad5863e90ff5291c1335a70022048_123_Ac3Er1Zn4 |
[
"Ac",
"Eu",
"Ho"
] | 4 | A2BC | AcEu2Ho | Ac1 Eu2 Ho1 | 3 | [
1,
1,
1
] | 3 | [
[
3.71172739,
0,
0
],
[
1.8558637,
3.21445021,
0
],
[
1.8558637,
1.0714834,
13.31679583
]
] | agm001977923 | [
[
1.8558655364601564,
1.0714844616134724,
9.941374806845904
],
[
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] | [{"mass": null, "name": "Ac", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ac"]}, {"mass": null, "name": "Ho", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ho"]}, {"mass": null, "name": "Eu", "attached"... | [
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] | -15.30249 | 5.45727 | pbe | true | 9cf469c13edaf38a06ab54e3e1c4add8_166_Ac1Eu2Ho1 |
[
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1,
1
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0.000150... | -0 | 5.207334 | pbe | true | fc5eb551bdc4361a4188f6194c0fd062_65_Ac2Ga2Rh4 |
[
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[
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1
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[
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[
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[... | [{"mass": null, "name": "Ac", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ac"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "La", "attached": ... | [
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0.00033... | 0.000001 | 8.991169 | pbe | true | b77cfe0cc0e4524a869f191352fcc84d_8_K2Ac2La2 |
[
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-0.00175645,... | 0.000011 | 11.779167 | pbe | true | 5ba74af81c02ffb8f925b13786ae5333_8_Ac1La6Ni4 |
[
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1,
1,
1
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] | 0.000763 | 5.416863 | pbe | true | 6fc210dc036de6d1b553d39c923a8794_166_Li1Ac1Nd2 |
[
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1,
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1.04709995... | [{"mass": null, "name": "Ac", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ac"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Si", "attached"... | [
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-0.001068... | -0.000002 | 3.930762 | pbe | true | 94b9a6fae186920e9d9a88c585a6bd03_69_Ac4Mg2Si6 |
[
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1,
1,
1
] | 3 | [
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0.00... | 6.240213 | 26.336418 | pbe | true | a209730fde3dd6e90a89803f0c317b46_161_Ac2Mo6O24 |
[
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1,
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1
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[
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[
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-0.0004457... | 0.000002 | 19.099575 | pbe | true | a2b21d30ac0c790c311b0bcea297f7ad_5_Ac1Pr8Tm5 |
[
"Ac",
"Rh",
"Ru"
] | 11 | A7B2C2 | Ac7Rh2Ru2 | Ac7 Ru2 Rh2 | 3 | [
1,
1,
1
] | 3 | [
[
4.27158878,
-2e-8,
0.91610862
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[
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[
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] | 2023-11-16 06:57:59 | [
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0.0026... | 0.000001 | 7.182602 | pbe | true | 04444fce2ade77ea1c4a59f1bc1f2ce5_44_Ac7Ru2Rh2 |
[
"Ac",
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"Si"
] | 23 | A14B6C3 | Ac6S14Si3 | Ac6 Si3 S14 | 3 | [
1,
1,
1
] | 3 | [
[
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0
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[... | [{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Ac", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ac"]}, {"mass": null, "name": "Si", "attached": ... | [
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] | 2023-11-16 06:57:59 | [
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[
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0.00... | 0.000009 | -0.00632 | pbe | true | 66ca5ae7edb93babe4a4a5fc5c55f0c8_143_Ac6Si3S14 |
[
"Ac",
"Sc",
"Sn"
] | 12 | A3B2C | AcSc3Sn2 | Ac2 Sc6 Sn4 | 3 | [
1,
1,
1
] | 3 | [
[
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0,
0
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[
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[
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] | agm003425696 | [
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... | [{"mass": null, "name": "Ac", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ac"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "Sc", "attached"... | [
"Ac",
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"Sc",
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"Sn",
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] | 2023-11-16 06:57:59 | [
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[
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0... | 1.065901 | 13.975266 | pbe | true | 2366176e80f2bc0924107dbb89309b52_12_Ac2Sc6Sn4 |
[
"Ac",
"Tl",
"Y"
] | 14 | A3B2C2 | Ac2Tl3Y2 | Ac4 Y4 Tl6 | 3 | [
1,
1,
1
] | 3 | [
[
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0,
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[
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] | agm005560153 | [
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[
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6.90... | [{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Ac", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ac"]}, {"mass": null, "name": "Y", "attached":... | [
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] | 2023-11-16 06:57:59 | [
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[
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... | 0.000006 | 12.772985 | pbe | true | 8a4f0fbb342e5acd8ed35af184f50a18_199_Ac4Y4Tl6 |
[
"Ag",
"Al",
"Ho"
] | 14 | A6B5C3 | Ag5Al6Ho3 | Ho3 Al6 Ag5 | 3 | [
1,
1,
1
] | 3 | [
[
4.24154967,
0,
1.16014543
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[
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[
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[
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7... | [{"mass": null, "name": "Ho", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ho"]}, {"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}, {"mass": null, "name": "Ag", "attached"... | [
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] | 2023-11-16 06:57:59 | [
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... | 0.000011 | 7.416424 | pbe | true | 4a8d5ce95af7ceaf82e546ed3d020fb9_71_Ho3Al6Ag5 |
[
"Ag",
"Al",
"Te"
] | 4 | A2BC | AgAlTe2 | Al1 Ag1 Te2 | 3 | [
1,
1,
1
] | 3 | [
[
2.38536655,
0,
8.29745166
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[
-1.19268328,
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[
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[
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] | [{"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}, {"mass": null, "name": "Ag", "attached"... | [
"Te",
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] | 2023-11-16 06:57:59 | [
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] | -13.697404 | [
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[
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] | 0 | 0 | pbe | true | 0d4eaebc68021817c2ad8042daf37558_166_Al1Ag1Te2 |
[
"Ag",
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] | 4 | A2BC | AgAlTe2 | Al1 Ag1 Te2 | 3 | [
1,
1,
1
] | 3 | [
[
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] | [{"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}, {"mass": null, "name": "Ag", "attached"... | [
"Te",
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] | 2023-11-16 06:57:59 | [
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] | -12.695667 | [
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[
0.00158799,
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0.00015989
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] | 0.001809 | 2.41307 | pbe | true | d77561f7f8900167894b81f5922f8c44_160_Al1Ag1Te2 |
[
"Ag",
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"Zn"
] | 13 | A8B3C2 | Ag3Al2Zn8 | Al2 Zn8 Ag3 | 3 | [
1,
1,
1
] | 3 | [
[
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0,
0
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[
2.55576425,
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0
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[
2.55576425,
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[
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[
3... | [{"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}, {"mass": null, "name": "Ag", "attached"... | [
"Al",
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"Zn",
"Zn",
"Zn",
"Zn",
"Zn",
"Zn",
"Zn",
"Ag",
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] | 2023-11-16 06:57:59 | [
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[
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[
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] | -25.156353 | [
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[
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[
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[
... | 0.000001 | 4.666197 | pbe | true | 0e2526b43c4f90961bb7c0e8cb7cd858_166_Al2Zn8Ag3 |
[
"Ag",
"As",
"Au"
] | 4 | A2BC | AgAsAu2 | Ag1 As1 Au2 | 3 | [
1,
1,
1
] | 3 | [
[
5.18542437,
-0.000222,
0
],
[
1.87555462,
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0
],
[
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] | agm004397446 | [
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[
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[
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] | [{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ag"]}, {"mass": null, "name": "Au", "attached"... | [
"As",
"Au",
"Au",
"Ag"
] | 2023-11-16 06:57:59 | [
0.25,
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0.5
] | [
[
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[
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[
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] | -13.565677 | [
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[
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[
0,
0,
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]
] | -0.000002 | 0.863301 | pbe | true | 1939bda1e56a9698eb98f2c113c77449_119_Ag1As1Au2 |
[
"Ag",
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"Mg"
] | 10 | A2B2C | Ag2As2Mg | Mg2 Ag4 As4 | 3 | [
1,
1,
1
] | 3 | [
[
7.44093114,
0,
0
],
[
0,
7.44093114,
0
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[
0,
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3.57742987
]
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