POST /structure/relax

1mo

used route•1d

error

{
  "body": {},
  "parameters": {},
  "input_asset": {
    "assetId": "32f3eac6-261d-4429-bb56-1191c4b519da",
    "assetType": "file"
  },
  "side_effects": true
}

created•1d
success

used route•1d

success

{
  "body": {},
  "parameters": {},
  "input_asset": {
    "assetId": "0f4c8695-2ce6-4620-ac57-90272a9e7861",
    "assetType": "file"
  },
  "side_effects": true
}

{
  "file": {
    "name": "data_FeCSBi_P4nmm - relaxed",
    "type": "application/octet-stream",
    "filename": "data_FeCSBi_P4nmm_relaxed.cif",
    "extension": "cif",
    "description": "Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -43.3325 eV"
  },
  "steps": 7,
  "input_symmetry": {
    "point_group": "4/mmm",
    "crystal_system": "tetragonal",
    "is_centrosymmetric": true,
    "space_group_number": 123,
    "space_group_symbol": "P4/mmm"
  },
  "output_symmetry": {
    "point_group": "1",
    "crystal_system": "triclinic",
    "is_centrosymmetric": false,
    "space_group_number": 1,
    "space_group_symbol": "P1"
  },
  "starting_energy": 37.40503692626953,
  "optimized_energy": -43.33252716064453
}

used route•1d

error

{
  "body": {},
  "parameters": {},
  "input_asset": {
    "assetId": "a336814d-3de3-4c95-aa20-4a16816bc90c",
    "assetType": "file"
  },
  "side_effects": true
}

used route•2d

error

{
  "body": {},
  "parameters": {},
  "input_asset": {
    "assetId": "a336814d-3de3-4c95-aa20-4a16816bc90c",
    "assetType": "file"
  },
  "side_effects": true
}

used route•2d

error

{
  "body": {},
  "parameters": {},
  "input_asset": {
    "assetId": "a336814d-3de3-4c95-aa20-4a16816bc90c",
    "assetType": "file"
  },
  "side_effects": true
}

created•2d
success

used route•17d

success

{
  "body": {},
  "parameters": {},
  "input_asset": {
    "assetId": "e5fbd550-bfa0-4fd4-af47-b1d280fa25fb",
    "assetType": "file"
  },
  "side_effects": true
}

{
  "file": {
    "name": "znmgh_gen_13.cif - relaxed",
    "type": "application/octet-stream",
    "filename": "znmgh_gen_13_relaxed.cif",
    "extension": "cif",
    "description": "Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -87.7079 eV"
  },
  "steps": 13,
  "input_symmetry": {
    "point_group": "1",
    "crystal_system": "triclinic",
    "is_centrosymmetric": false,
    "space_group_number": 1,
    "space_group_symbol": "P1"
  },
  "output_symmetry": {
    "point_group": "1",
    "crystal_system": "triclinic",
    "is_centrosymmetric": false,
    "space_group_number": 1,
    "space_group_symbol": "P1"
  },
  "starting_energy": -87.64262390136719,
  "optimized_energy": -87.70787811279297
}

used route•1mo

success

{
  "body": {},
  "parameters": {},
  "input_asset": {
    "assetId": "9cc05802-e9a1-471a-9ab1-25167dd9aebb",
    "assetType": "file"
  },
  "side_effects": true
}

{
  "file": {
    "name": "ZrFe12Si2B - relaxed",
    "type": "application/octet-stream",
    "filename": "ZrFe12Si2B_relaxed.cif",
    "extension": "cif",
    "description": "Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -1007.3084 eV"
  },
  "steps": 13,
  "input_symmetry": {
    "point_group": "-43m",
    "crystal_system": "cubic",
    "is_centrosymmetric": false,
    "space_group_number": 217,
    "space_group_symbol": "I-43m"
  },
  "output_symmetry": {
    "point_group": "1",
    "crystal_system": "triclinic",
    "is_centrosymmetric": false,
    "space_group_number": 1,
    "space_group_symbol": "P1"
  },
  "starting_energy": -1006.7939453125,
  "optimized_energy": -1007.3084106445312
}

used route•1mo

error

{
  "body": {},
  "parameters": {},
  "input_asset": {
    "assetId": "9cc05802-e9a1-471a-9ab1-25167dd9aebb",
    "assetType": "file"
  },
  "side_effects": true
}

services

New materials characterization API routes