{
 "_schema": "sodium-ess-lab/materials/v1",
 "generated": "2026-09-22 04:12",
 "campaign_id": "M02-cathode-substitution",
 "stage": "rank",
 "round": 5,
 "n_candidates": 107,
 "n_evaluated": 59,
 "n_pareto": 23,
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   "role": "cathode",
   "base": "Na3V2(PO4)2F3",
   "prototype": true
  },
  "NASICON_NVP": {
   "role": "cathode",
   "base": "Na3V2(PO4)3",
   "prototype": true
  },
  "O3_NaFeO2": {
   "role": "cathode",
   "base": "NaFeO2",
   "prototype": true
  },
  "O3_NaMnO2": {
   "role": "cathode",
   "base": "NaMnO2",
   "prototype": true
  },
  "O3_NaNiMnO2": {
   "role": "cathode",
   "base": "Na2NiMnO4",
   "prototype": true
  },
  "Na2FePO4F": {
   "role": "cathode",
   "base": "Na2FePO4F",
   "prototype": true
  },
  "Na2MnPO4F": {
   "role": "cathode",
   "base": "Na2MnPO4F",
   "prototype": true
  },
  "MixedPoly_Fe": {
   "role": "cathode",
   "base": "Na4Fe3(PO4)2P2O7",
   "prototype": true
  },
  "Olivine_NaFePO4": {
   "role": "cathode",
   "base": "NaFePO4",
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  },
  "NTP_anode": {
   "role": "anode",
   "base": "NaTi2(PO4)3",
   "prototype": true
  },
  "Na2Ti3O7_anode": {
   "role": "anode",
   "base": "Na2Ti3O7",
   "prototype": true
  }
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 "base_rows": {
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   "family": "NVPF",
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   "capacity_mAh_g": 128.3,
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   "converged": true,
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   "hardware": "NS5 (Windows, NVIDIA GeForce RTX 4080 Laptop GPU)",
   "date": "2026-09-15",
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   "dE_mix_note": null,
   "n_na_extract_fu": 2.0,
   "dV_vs_base_V": null
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   "family": "NASICON_NVP",
   "formula": "Na3V2(PO4)3",
   "sub": null,
   "frac": 0.0,
   "role": "cathode",
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   "dvol_pct": -4.91,
   "capacity_mAh_g": 117.6,
   "energy_density_Wh_kg": 369.6,
   "abundance_log": 2.08,
   "supply_risk": [
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   "converged": true,
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    4.0
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   "hardware": "NS5 (Windows, NVIDIA GeForce RTX 4080 Laptop GPU)",
   "date": "2026-09-15",
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   "dE_mix_note": null,
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   "dV_vs_base_V": null
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   "family": "O3_NaFeO2",
   "formula": "NaFeO2",
   "sub": null,
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   "role": "cathode",
   "voltage_V": 3.256,
   "dvol_pct": -1.4,
   "capacity_mAh_g": 120.9,
   "energy_density_Wh_kg": 393.6,
   "abundance_log": 4.75,
   "supply_risk": [],
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  "O3_NaMnO2": {
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   "family": "O3_NaMnO2",
   "formula": "NaMnO2",
   "sub": null,
   "frac": 0.0,
   "role": "cathode",
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   "dvol_pct": -4.72,
   "capacity_mAh_g": 121.9,
   "energy_density_Wh_kg": 287.6,
   "abundance_log": 2.98,
   "supply_risk": [],
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   "converged": true,
   "max_disp_A": 0.91,
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   "date": "2026-09-15",
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  "O3_NaNiMnO2": {
   "id": "O3_NaNiMnO2|base|0.0",
   "family": "O3_NaNiMnO2",
   "formula": "Na2MnNiO4",
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   "dvol_pct": -4.32,
   "capacity_mAh_g": 119.9,
   "energy_density_Wh_kg": 287.3,
   "abundance_log": 1.92,
   "supply_risk": [
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   "family": "Na2FePO4F",
   "formula": "Na2FePO4F",
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   "frac": 0.0,
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   "energy_density_Wh_kg": 390.7,
   "abundance_log": 4.75,
   "supply_risk": [],
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   "converged": true,
   "max_disp_A": 0.49,
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    3.8
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   "hardware": "NS5 (Windows, NVIDIA GeForce RTX 4080 Laptop GPU)",
   "date": "2026-09-15",
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   "dV_vs_base_V": null
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   "id": "Na2MnPO4F|base|0.0",
   "family": "Na2MnPO4F",
   "formula": "Na2MnPO4F",
   "sub": null,
   "frac": 0.0,
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   "dvol_pct": -8.28,
   "capacity_mAh_g": 124.7,
   "energy_density_Wh_kg": 428.6,
   "abundance_log": 2.98,
   "supply_risk": [],
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   "converged": true,
   "max_disp_A": 0.96,
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    4.0
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   "hardware": "NS5 (Windows, NVIDIA GeForce RTX 4080 Laptop GPU)",
   "date": "2026-09-15",
   "dE_mix_meV_atom": null,
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  "MixedPoly_Fe": {
   "id": "MixedPoly_Fe|base|0.0",
   "family": "MixedPoly_Fe",
   "formula": "Na4Fe3P4O15",
   "sub": null,
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   "capacity_mAh_g": 129.0,
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   "max_disp_A": 1.47,
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   "hardware": "NS5 (Windows, NVIDIA GeForce RTX 4080 Laptop GPU)",
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   "id": "Olivine_NaFePO4|base|0.0",
   "family": "Olivine_NaFePO4",
   "formula": "NaFePO4",
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   "hardware": "NS5 (Windows, NVIDIA GeForce RTX 4080 Laptop GPU)",
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   "id": "Olivine_NaFePO4|Ni|0.5",
   "family": "Olivine_NaFePO4",
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   "hardware": "NS5 (Linux, NVIDIA GeForce RTX 4080 Laptop GPU+cuEquivariance)",
   "date": "2026-09-20",
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   "id": "Olivine_NaFePO4|Mn|0.5",
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   "id": "NVPF|Mn|0.5",
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   "hardware": "NS5 (Linux, NVIDIA GeForce RTX 4080 Laptop GPU+cuEquivariance)",
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   "id": "O3_NaFeO2|Al|0.5",
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   "id": "Na2FePO4F|Ni|0.25",
   "family": "Na2FePO4F",
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   "frac": 0.25,
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   "date": "2026-09-16",
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   "id": "Na2MnPO4F|Fe|0.5",
   "family": "Na2MnPO4F",
   "formula": "Na2Mn0.5Fe0.5P1O4F1",
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   "frac": 0.5,
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   "energy_density_Wh_kg": 396.5,
   "abundance_log": 2.98,
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   "date": "2026-09-16",
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   "dV_vs_base_V": -0.252
  }
 ],
 "top_by_energy": [
  {
   "id": "Olivine_NaFePO4|Ni|0.5",
   "family": "Olivine_NaFePO4",
   "formula": "Na1Fe0.5Ni0.5P1O4",
   "sub": "Ni",
   "frac": 0.5,
   "role": "cathode",
   "voltage_V": 3.688,
   "dvol_pct": -11.64,
   "capacity_mAh_g": 152.9,
   "energy_density_Wh_kg": 563.9,
   "abundance_log": 1.92,
   "supply_risk": [
    "Ni:중위험"
   ],
   "toxicity": [
    "Ni:발암성 분류"
   ],
   "converged": true,
   "max_disp_A": 0.55,
   "v_window": [
    2.5,
    3.8
   ],
   "hardware": "NS5 (Linux, NVIDIA GeForce RTX 4080 Laptop GPU+cuEquivariance)",
   "date": "2026-09-20",
   "dE_mix_meV_atom": -4.4,
   "dE_mix_note": null,
   "n_na_extract_fu": 1.0,
   "dV_vs_base_V": 0.647
  },
  {
   "id": "Olivine_NaFePO4|Co|0.5",
   "family": "Olivine_NaFePO4",
   "formula": "Na1Fe0.5Co0.5P1O4",
   "sub": "Co",
   "frac": 0.5,
   "role": "cathode",
   "voltage_V": 3.502,
   "dvol_pct": -12.03,
   "capacity_mAh_g": 152.8,
   "energy_density_Wh_kg": 535.1,
   "abundance_log": 1.4,
   "supply_risk": [
    "Co:고위험(콩고 편중·가격)"
   ],
   "toxicity": [
    "Co:독성·규제"
   ],
   "converged": true,
   "max_disp_A": 0.53,
   "v_window": [
    2.5,
    3.8
   ],
   "hardware": "NS5 (Linux, NVIDIA GeForce RTX 4080 Laptop GPU+cuEquivariance)",
   "date": "2026-09-20",
   "dE_mix_meV_atom": -4.3,
   "dE_mix_note": null,
   "n_na_extract_fu": 1.0,
   "dV_vs_base_V": 0.461
  },
  {
   "id": "Olivine_NaFePO4|Ni|0.25",
   "family": "Olivine_NaFePO4",
   "formula": "Na1Fe0.75Ni0.25P1O4",
   "sub": "Ni",
   "frac": 0.25,
   "role": "cathode",
   "voltage_V": 3.34,
   "dvol_pct": -12.16,
   "capacity_mAh_g": 153.6,
   "energy_density_Wh_kg": 513.0,
   "abundance_log": 1.92,
   "supply_risk": [
    "Ni:중위험"
   ],
   "toxicity": [
    "Ni:발암성 분류"
   ],
   "converged": true,
   "max_disp_A": 0.49,
   "v_window": [
    2.5,
    3.8
   ],
   "hardware": "NS5 (Linux, NVIDIA GeForce RTX 4080 Laptop GPU+cuEquivariance)",
   "date": "2026-09-18",
   "dE_mix_meV_atom": -2.7,
   "dE_mix_note": null,
   "n_na_extract_fu": 1.0,
   "dV_vs_base_V": 0.299
  },
  {
   "id": "Olivine_NaFePO4|Mn|0.5",
   "family": "Olivine_NaFePO4",
   "formula": "Na1Mn0.5Fe0.5P1O4",
   "sub": "Mn",
   "frac": 0.5,
   "role": "cathode",
   "voltage_V": 3.255,
   "dvol_pct": -13.1,
   "capacity_mAh_g": 154.6,
   "energy_density_Wh_kg": 503.2,
   "abundance_log": 2.98,
   "supply_risk": [],
   "toxicity": [],
   "converged": true,
   "max_disp_A": 0.43,
   "v_window": [
    2.5,
    3.8
   ],
   "hardware": "NS5 (Windows, NVIDIA GeForce RTX 4080 Laptop GPU)",
   "date": "2026-09-15",
   "dE_mix_meV_atom": -1.4,
   "dE_mix_note": null,
   "n_na_extract_fu": 1.0,
   "dV_vs_base_V": 0.214
  },
  {
   "id": "Olivine_NaFePO4|Co|0.25",
   "family": "Olivine_NaFePO4",
   "formula": "Na1Fe0.75Co0.25P1O4",
   "sub": "Co",
   "frac": 0.25,
   "role": "cathode",
   "voltage_V": 3.267,
   "dvol_pct": -12.24,
   "capacity_mAh_g": 153.5,
   "energy_density_Wh_kg": 501.4,
   "abundance_log": 1.4,
   "supply_risk": [
    "Co:고위험(콩고 편중·가격)"
   ],
   "toxicity": [
    "Co:독성·규제"
   ],
   "converged": true,
   "max_disp_A": 0.48,
   "v_window": [
    2.5,
    3.8
   ],
   "hardware": "NS5 (Linux, NVIDIA GeForce RTX 4080 Laptop GPU+cuEquivariance)",
   "date": "2026-09-18",
   "dE_mix_meV_atom": -2.2,
   "dE_mix_note": null,
   "n_na_extract_fu": 1.0,
   "dV_vs_base_V": 0.226
  },
  {
   "id": "Olivine_NaFePO4|Mn|0.25",
   "family": "Olivine_NaFePO4",
   "formula": "Na1Mn0.25Fe0.75P1O4",
   "sub": "Mn",
   "frac": 0.25,
   "role": "cathode",
   "voltage_V": 3.151,
   "dvol_pct": -13.25,
   "capacity_mAh_g": 154.4,
   "energy_density_Wh_kg": 486.5,
   "abundance_log": 2.98,
   "supply_risk": [],
   "toxicity": [],
   "converged": true,
   "max_disp_A": 0.44,
   "v_window": [
    2.5,
    3.8
   ],
   "hardware": "NS5 (Windows, NVIDIA GeForce RTX 4080 Laptop GPU)",
   "date": "2026-09-16",
   "dE_mix_meV_atom": -1.1,
   "dE_mix_note": null,
   "n_na_extract_fu": 1.0,
   "dV_vs_base_V": 0.11
  },
  {
   "id": "NVPF|Mn|0.5",
   "family": "NVPF",
   "formula": "Na3MnVP2O8F3",
   "sub": "Mn",
   "frac": 0.5,
   "role": "cathode",
   "voltage_V": 3.821,
   "dvol_pct": -2.92,
   "capacity_mAh_g": 127.1,
   "energy_density_Wh_kg": 485.7,
   "abundance_log": 2.08,
   "supply_risk": [
    "V:중위험(가격 변동)"
   ],
   "toxicity": [
    "V:독성 산화물"
   ],
   "converged": true,
   "max_disp_A": 0.71,
   "v_window": [
    2.8,
    4.3
   ],
   "hardware": "NS5 (Linux, NVIDIA GeForce RTX 4080 Laptop GPU+cuEquivariance)",
   "date": "2026-09-22",
   "dE_mix_meV_atom": -14.4,
   "dE_mix_note": null,
   "n_na_extract_fu": 2.0,
   "dV_vs_base_V": 0.448
  },
  {
   "id": "NVPF|Mn|0.25",
   "family": "NVPF",
   "formula": "Na3Mn0.5V1.5P2O8F3",
   "sub": "Mn",
   "frac": 0.25,
   "role": "cathode",
   "voltage_V": 3.613,
   "dvol_pct": -3.99,
   "capacity_mAh_g": 127.7,
   "energy_density_Wh_kg": 461.4,
   "abundance_log": 2.08,
   "supply_risk": [
    "V:중위험(가격 변동)"
   ],
   "toxicity": [
    "V:독성 산화물"
   ],
   "converged": true,
   "max_disp_A": 0.65,
   "v_window": [
    2.8,
    4.3
   ],
   "hardware": "NS5 (Linux, NVIDIA GeForce RTX 4080 Laptop GPU+cuEquivariance)",
   "date": "2026-09-20",
   "dE_mix_meV_atom": -10.6,
   "dE_mix_note": null,
   "n_na_extract_fu": 2.0,
   "dV_vs_base_V": 0.24
  }
 ],
 "model": "MACE-MP-0 medium (rtx4080 CUDA)",
 "last_run": {
  "date": "2026-09-22",
  "note": "MLIP r5: 후보 10개(29/29 구조 OK) · NS5 (Linux, NVIDIA GeForce RTX 4080 Laptop GPU+cuEquivariance)"
 },
 "history": [
  {
   "date": "2026-09-15",
   "stage": "enumerate",
   "next": "refs",
   "note": "조성 107건 열거(전하균형 OK 102) · 프로토타입 11/11 계열"
  },
  {
   "date": "2026-09-15",
   "stage": "refs",
   "next": "mlip",
   "note": "참조 계산 이미 완료"
  },
  {
   "date": "2026-09-15",
   "stage": "mlip",
   "next": "rank",
   "note": "MLIP r1: 후보 10개(30/30 구조 OK) · NS5 (Windows, NVIDIA GeForce RTX 4080 Laptop GPU)"
  },
  {
   "date": "2026-09-15",
   "stage": "rank",
   "next": "mlip",
   "note": "평가 19건 · Pareto 6건 · 남은 후보 72"
  },
  {
   "date": "2026-09-16",
   "stage": "mlip",
   "next": "rank",
   "note": "MLIP r2: 후보 10개(21/21 구조 OK) · NS5 (Windows, NVIDIA GeForce RTX 4080 Laptop GPU)"
  },
  {
   "date": "2026-09-17",
   "stage": "rank",
   "next": "mlip",
   "note": "평가 29건 · Pareto 10건 · 남은 후보 62"
  },
  {
   "date": "2026-09-18",
   "stage": "mlip",
   "next": "rank",
   "note": "MLIP r3: 후보 10개(28/28 구조 OK) · NS5 (Linux, NVIDIA GeForce RTX 4080 Laptop GPU+cuEquivariance)"
  },
  {
   "date": "2026-09-19",
   "stage": "rank",
   "next": "mlip",
   "note": "평가 39건 · Pareto 14건 · 남은 후보 52"
  },
  {
   "date": "2026-09-20",
   "stage": "mlip",
   "next": "rank",
   "note": "MLIP r4: 후보 10개(22/22 구조 OK) · NS5 (Linux, NVIDIA GeForce RTX 4080 Laptop GPU+cuEquivariance)"
  },
  {
   "date": "2026-09-21",
   "stage": "rank",
   "next": "mlip",
   "note": "평가 49건 · Pareto 19건 · 남은 후보 42"
  },
  {
   "date": "2026-09-22",
   "stage": "mlip",
   "next": "rank",
   "note": "MLIP r5: 후보 10개(29/29 구조 OK) · NS5 (Linux, NVIDIA GeForce RTX 4080 Laptop GPU+cuEquivariance)"
  }
 ],
 "caveats": [
  "전압은 MLIP(MACE-MP-0) 값 — 기준 계열 NVPF 3.37 V vs 문헌 3.9 V 로 ~0.5 V 과소 경향; 계열 기준 대비 ΔV 를 함께 볼 것",
  "훌(hull) 상 열역학 안정성은 미계산 — ΔE_mix(말단조성 대비 고용체 혼합에너지, >0 상분리 경향)가 프록시",
  "이론용량·추출 Na 는 min(계열 가역분율, 산화환원 전자 예산) — Mg·Al·Ti(4+)·Zr 는 비활성으로 용량을 깎는다(DERIVED 규칙)",
  "음극 계열(Na 삽입)은 2차 캠페인 — 현재 대수 스크리닝만"
 ]
}