{
 "_schema": "sodium-ess-lab/tracks/v1",
 "generated": "2026-09-22 04:12",
 "anode": {
  "campaign_id": "A01-anode-two-phase",
  "stage": "done",
  "round": 5,
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    "capacity_mAh_g": 132.79725699368998,
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    "converged": true,
    "v_lit": 2.1
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   "TiO2": {
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    "dvol_pct": 19.598489775654244,
    "capacity_mAh_g": 335.57542778010117,
    "formula_desod": "TiO2",
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    "v_lit": 0.8
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   "Sb": {
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    "na_per_host": 3.0,
    "dvol_pct": 284.98042189838463,
    "capacity_mAh_g": 660.3400131406045,
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    "v_lit": 0.6
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   "Sn": {
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    "capacity_mAh_g": 846.6325499115492,
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    "v_lit": 0.3
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   "P": {
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    "dvol_pct": 349.3280596947362,
    "capacity_mAh_g": 2595.8422486748623,
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    "capacity_mAh_g": 384.7394301092351,
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   },
   {
    "id": "anode|Bi|Sb|0.25",
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   },
   {
    "id": "anode|Bi|Sb|0.5",
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    "frac": 0.5,
    "kind": "alloy",
    "voltage_V": 0.527228037516276,
    "na_per_host": 3.0,
    "dvol_pct": 240.02292471839473,
    "capacity_mAh_g": 486.20005297205904,
    "formula_desod": "BiSb",
    "converged": true,
    "dV_vs_base": 0.028108596801757757,
    "ddvol_vs_base": 19.335171564723566,
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    "supply_risk": [],
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  ],
  "n_candidates": 28,
  "n_done": 28,
  "caveats": [
   "두-상 평균전압(종점상 조합) — 중간상·비정질화 경로 무시",
   "폴리음이온 Ti/V 전압은 MLIP 가 ~0.6 V 과소(NTP 1.49 vs 2.1) → 계열 기준 ΔV 로 볼 것",
   "합금 팽창률은 종점상 부피 합(복합체 계면 무시)",
   "하드카본은 비정질 → 원자 계산 제외, 셀 파라미터 트랙에서만"
  ]
 },
 "electrolyte": {
  "campaign_id": "E01-solid-electrolyte-md",
  "stage": "done",
  "round": 7,
  "rows": [
   {
    "id": "elyte|Na3PS4|base|0:md",
    "formula": "Na3PS4",
    "n_atoms": 216,
    "converged": true,
    "Ea_eV": 0.16495712005604615,
    "D300_m2_s": 3.98594416026486e-12,
    "sigma300_S_cm": 0.004373205946650443,
    "T_K": [
     600,
     800,
     1000
    ],
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    "id": "elyte|NASICON_NZSP|Zr>Ti|0.25:md",
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    "n_atoms": 160,
    "converged": true,
    "Ea_eV": 0.07334800950872218,
    "D300_m2_s": 8.123683716552193e-11,
    "sigma300_S_cm": 0.0552887895183333,
    "T_K": [
     600,
     800,
     1000
    ],
    "D_m2_s": [
     3.0064006376919055e-10,
     6.417208136821361e-10,
     4.927391898883168e-10
    ],
    "msd_r2": [
     0.20885837898469883,
     0.6857109919190769,
     0.1926543548633023
    ],
    "msd_tail_A2": [
     60.71555709838867,
     90.56168365478516,
     105.88213348388672
    ],
    "T_hi_K": 1000,
    "D_hi_m2_s": 4.927391898883168e-10,
    "reliable_hi": false,
    "reliable": false,
    "reliability_note": "통계 부족(MSD 적합 r²<0.9 또는 온도 의존 없음) — 더 긴 MD 필요",
    "sigma_lit_S_cm": 0.001,
    "sigma_ratio_vs_base": null,
    "D_hi_ratio_vs_base": null
   },
   {
    "id": "elyte|NASICON_NZSP|Zr>Sn|0.25:md",
    "formula": "Na6Zr3Si4Sn(PO12)2",
    "n_atoms": 160,
    "converged": true,
    "Ea_eV": 0.14368855064727634,
    "D300_m2_s": 5.247296453426186e-11,
    "sigma300_S_cm": 0.035292745959101,
    "T_K": [
     600,
     800,
     1000
    ],
    "D_m2_s": [
     7.646639309231359e-10,
     2.2096373146280177e-09,
     2.1742646750423985e-09
    ],
    "msd_r2": [
     0.8424044806935914,
     0.9388578338267877,
     0.7877531698153627
    ],
    "msd_tail_A2": [
     74.03559112548828,
     217.1357879638672,
     227.21556091308594
    ],
    "T_hi_K": 1000,
    "D_hi_m2_s": 2.1742646750423985e-09,
    "reliable_hi": false,
    "reliable": false,
    "reliability_note": "통계 부족(MSD 적합 r²<0.9 또는 온도 의존 없음) — 더 긴 MD 필요",
    "sigma_lit_S_cm": 0.001,
    "sigma_ratio_vs_base": null,
    "D_hi_ratio_vs_base": null
   },
   {
    "id": "elyte|Na3OCl|Cl>Br|0.5:md",
    "formula": "Na81Br14Cl13O27",
    "n_atoms": 135,
    "converged": true,
    "Ea_eV": 0.06538284246280492,
    "D300_m2_s": 3.468974626823381e-10,
    "sigma300_S_cm": 0.6958084854531984,
    "T_K": [
     600,
     800,
     1000
    ],
    "D_m2_s": [
     1.2379225966765841e-09,
     1.6515398414428453e-09,
     2.0633391065118873e-09
    ],
    "msd_r2": [
     0.8408870468786438,
     0.840928821652884,
     0.8408908524419265
    ],
    "msd_tail_A2": [
     126.39339447021484,
     168.68783569335938,
     210.83685302734375
    ],
    "T_hi_K": 1000,
    "D_hi_m2_s": 2.0633391065118873e-09,
    "reliable_hi": false,
    "reliable": false,
    "reliability_note": "통계 부족(MSD 적합 r²<0.9 또는 온도 의존 없음) — 더 긴 MD 필요",
    "sigma_lit_S_cm": 1e-06,
    "sigma_ratio_vs_base": null,
    "D_hi_ratio_vs_base": null
   }
  ],
  "n_candidates": 17,
  "n_done": 17,
  "caveats": [
   "σ(300 K)는 600–1000 K MD 의 Arrhenius 외삽 + Nernst–Einstein(H_R=1) — 자릿수 수준 추정. 전 온도 r²≥0.9 인 행만 σ300 채택, 그 외는 1000 K 확산계수 상대비교(D_hi)만",
   "MACE-MP-0 는 PES 연화(softening) 편향으로 확산을 과대·활성화에너지를 과소 평가하는 경향(Deng et al. 2024 보고) — 절대값보다 기준 대비 비율로 읽을 것",
   "200 ps·216원자 셀에서도 600–800 K MSD 적합 r² 0.5–0.8 → 저온점 통계 부족(msd_r2 참고)",
   "이가/삼가 도핑(전하 보상 필요)은 미포함, 등가 치환만",
   "액체 전해질은 셀 모델 요구사양(전도도·이동수·확산계수) 트랙으로 별도"
  ]
 },
 "last_run": {
  "date": "2026-09-22",
  "note": ""
 },
 "history": [
  {
   "date": "2026-09-16",
   "note": "음극 r1: 후보 6 평가(6 유효) · NS5 (Windows, NVIDIA GeForce RTX 4080 Laptop GPU)"
  },
  {
   "date": "2026-09-17",
   "note": "음극 r2: 후보 6 평가(6 유효) · NS5 (Windows, NVIDIA GeForce RTX 4080 Laptop GPU) / 전해질 r1: MD 4건(2 유효) · NS5 (Windows, NVIDIA GeForce RTX 4080 Laptop GPU, 3 procs)"
  },
  {
   "date": "2026-09-17",
   "note": "전해질 r2: MD 4건(3 유효) · NS5 (Linux, NVIDIA GeForce RTX 4080 Laptop GPU, torchsim batch 8+cuEquivariance)"
  },
  {
   "date": "2026-09-18",
   "note": "전해질 r3: MD 4건(3 유효) · NS5 (Linux, NVIDIA GeForce RTX 4080 Laptop GPU, torchsim batch 8+cuEquivariance)"
  },
  {
   "date": "2026-09-18",
   "note": "전해질 r4: MD 6건(5 유효) · NS5 (Linux, NVIDIA GeForce RTX 4080 Laptop GPU, torchsim batch 8+cuEquivariance)"
  },
  {
   "date": "2026-09-18",
   "note": "음극 r3: 후보 6 평가(6 유효) · NS5 (Linux, NVIDIA GeForce RTX 4080 Laptop GPU+cuEquivariance) / 전해질 r5: MD 6건(6 유효) · NS5 (Linux, NVIDIA GeForce RTX 4080 Laptop GPU, torchsim batch 8+cuEquivariance)"
  },
  {
   "date": "2026-09-19",
   "note": "음극 r4: 후보 6 평가(6 유효) · NS5 (Linux, NVIDIA GeForce RTX 4080 Laptop GPU+cuEquivariance) / 전해질 r6: MD 6건(6 유효) · NS5 (Linux, NVIDIA GeForce RTX 4080 Laptop GPU, torchsim batch 8+cuEquivariance)"
  },
  {
   "date": "2026-09-20",
   "note": "음극 r5: 후보 4 평가(4 유효) · NS5 (Linux, NVIDIA GeForce RTX 4080 Laptop GPU+cuEquivariance) / 전해질 r7: MD 3건(3 유효) · NS5 (Linux, NVIDIA GeForce RTX 4080 Laptop GPU, torchsim batch 8+cuEquivariance)"
  },
  {
   "date": "2026-09-21",
   "note": "음극 트랙 완료(rank) / 전해질 트랙 완료(rank)"
  },
  {
   "date": "2026-09-22",
   "note": ""
  }
 ]
}