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{
"id": "mp-1200227",
"created_at": "2022-09-04T14:42:19.984542Z",
"structure_string": "Li4 Si16 H108 C36 O12\n1.0\n16.537349 0.000000 0.000000\n0.000000 9.955833 0.000000\n0.000000 3.212061 12.711910\nLi Si H C O\n4 16 108 36 12\ndirect\n0.249079 0.293560 0.923847 Li\n0.749079 0.706440 0.576153 Li\n0.750921 0.706440 0.076153 Li\n0.250921 0.293560 0.423847 Li\n0.128373 0.235741 0.110699 Si\n0.628373 0.764259 0.389301 Si\n0.871627 0.764259 0.889301 Si\n0.371627 0.235741 0.610699 Si\n0.283248 0.495944 0.064833 Si\n0.783248 0.504056 0.435167 Si\n0.716752 0.504056 0.935167 Si\n0.216752 0.495944 0.564833 Si\n0.335380 0.139321 0.129899 Si\n0.835380 0.860679 0.370101 Si\n0.664620 0.860679 0.870101 Si\n0.164620 0.139321 0.629899 Si\n0.247991 0.290682 0.188596 Si\n0.747991 0.709318 0.311404 Si\n0.752009 0.709318 0.811404 Si\n0.252009 0.290682 0.688596 Si\n0.044016 0.437893 0.131253 H\n0.544016 0.562107 0.368747 H\n0.955984 0.562107 0.868747 H\n0.455984 0.437893 0.631253 H\n0.029115 0.288974 0.236466 H\n0.529115 0.711026 0.263534 H\n0.970885 0.711026 0.763534 H\n0.470885 0.288974 0.736466 H\n0.980994 0.299108 0.114231 H\n0.480994 0.700892 0.385769 H\n0.019006 0.700892 0.885769 H\n0.519006 0.299108 0.614231 H\n0.040310 0.031136 0.112451 H\n0.540310 0.968864 0.387549 H\n0.959690 0.968864 0.887549 H\n0.459690 0.031136 0.612451 H\n0.102037 0.999560 0.226588 H\n0.602037 0.000440 0.273412 H\n0.897963 0.000440 0.773412 H\n0.397963 0.999560 0.726588 H\n0.144685 0.988375 0.104028 H\n0.644685 0.011625 0.395972 H\n0.855315 0.011625 0.895972 H\n0.355315 0.988375 0.604028 H\n0.223346 0.724808 0.974499 H\n0.723346 0.275192 0.525501 H\n0.776654 0.275192 0.025501 H\n0.276654 0.724808 0.474499 H\n0.192416 0.674962 0.108016 H\n0.692416 0.325038 0.391984 H\n0.807584 0.325038 0.891984 H\n0.307584 0.674962 0.608016 H\n0.146331 0.596918 0.013531 H\n0.646331 0.403082 0.486469 H\n0.853669 0.403082 0.986469 H\n0.353669 0.596918 0.513531 H\n0.428252 0.507662 0.120856 H\n0.928252 0.492338 0.379144 H\n0.571748 0.492338 0.879144 H\n0.071748 0.507662 0.620856 H\n0.363024 0.608399 0.180277 H\n0.863024 0.391601 0.319723 H\n0.636976 0.391601 0.819723 H\n0.136976 0.608399 0.680277 H\n0.394155 0.673667 0.047890 H\n0.894155 0.326333 0.452110 H\n0.605845 0.326333 0.952110 H\n0.105845 0.673667 0.547890 H\n0.482257 0.110156 0.096042 H\n0.982257 0.889844 0.403958 H\n0.517743 0.889844 0.903958 H\n0.017743 0.110156 0.596042 H\n0.468927 0.208782 0.190665 H\n0.968927 0.791218 0.309335 H\n0.531073 0.791218 0.809335 H\n0.031073 0.208782 0.690665 H\n0.453094 0.288132 0.054537 H\n0.953094 0.711868 0.445463 H\n0.546906 0.711868 0.945463 H\n0.046906 0.288132 0.554537 H\n0.275121 0.909613 0.222910 H\n0.775121 0.090387 0.277090 H\n0.724879 0.090387 0.777090 H\n0.224879 0.909613 0.722910 H\n0.351429 0.964834 0.299254 H\n0.851429 0.035166 0.200746 H\n0.648571 0.035166 0.700746 H\n0.148571 0.964834 0.799254 H\n0.379748 0.890466 0.195027 H\n0.879748 0.109534 0.304973 H\n0.620252 0.109534 0.804973 H\n0.120252 0.890466 0.695027 H\n0.009921 0.282181 0.946539 H\n0.509921 0.717819 0.553461 H\n0.990079 0.717819 0.053461 H\n0.490079 0.282181 0.446539 H\n0.069985 0.168825 0.891314 H\n0.569985 0.831175 0.608686 H\n0.930015 0.831175 0.108686 H\n0.430015 0.168825 0.391314 H\n0.072731 0.352158 0.835385 H\n0.572731 0.647842 0.664615 H\n0.927269 0.647842 0.164615 H\n0.427269 0.352158 0.335385 H\n0.298374 0.654813 0.832492 H\n0.798374 0.345187 0.667508 H\n0.701626 0.345187 0.167508 H\n0.201626 0.654813 0.332492 H\n0.351439 0.518161 0.794414 H\n0.851439 0.481839 0.705586 H\n0.648561 0.481839 0.205586 H\n0.148561 0.518161 0.294414 H\n0.396935 0.605006 0.884431 H\n0.896935 0.394994 0.615569 H\n0.603065 0.394994 0.115569 H\n0.103065 0.605006 0.384431 H\n0.400935 0.073228 0.915928 H\n0.900935 0.926772 0.584072 H\n0.599065 0.926772 0.084072 H\n0.099065 0.073228 0.415928 H\n0.303249 0.004739 0.898561 H\n0.803249 0.995261 0.601439 H\n0.696751 0.995261 0.101439 H\n0.196751 0.004739 0.398561 H\n0.360881 0.931401 0.014115 H\n0.860881 0.068599 0.485885 H\n0.639119 0.068599 0.985885 H\n0.139119 0.931401 0.514115 H\n0.068294 0.271238 0.909536 C\n0.568294 0.728762 0.590464 C\n0.931706 0.728762 0.090464 C\n0.431706 0.271238 0.409536 C\n0.339568 0.566055 0.860093 C\n0.839568 0.433945 0.639907 C\n0.660432 0.433945 0.139907 C\n0.160432 0.566055 0.360093 C\n0.345260 0.028491 0.956835 C\n0.845260 0.971509 0.543165 C\n0.654740 0.971509 0.043165 C\n0.154740 0.028491 0.456835 C\n0.037086 0.324627 0.150703 C\n0.537086 0.675373 0.349297 C\n0.962914 0.675373 0.849297 C\n0.462914 0.324627 0.650703 C\n0.101531 0.045568 0.141328 C\n0.601531 0.954432 0.358672 C\n0.898469 0.954432 0.858672 C\n0.398469 0.045568 0.641328 C\n0.203525 0.636020 0.037667 C\n0.703525 0.363980 0.462333 C\n0.796475 0.363980 0.962333 C\n0.296475 0.636020 0.537667 C\n0.376348 0.578739 0.106483 C\n0.876348 0.421261 0.393517 C\n0.623652 0.421261 0.893517 C\n0.123652 0.578739 0.606483 C\n0.445318 0.192095 0.116359 C\n0.945318 0.807905 0.383641 C\n0.554682 0.807905 0.883641 C\n0.054682 0.192095 0.616359 C\n0.335002 0.958571 0.219174 C\n0.835002 0.041429 0.280826 C\n0.664998 0.041429 0.780826 C\n0.164998 0.958571 0.719174 C\n0.135165 0.287542 0.975276 O\n0.635165 0.712458 0.524724 O\n0.864835 0.712458 0.024724 O\n0.364835 0.287542 0.475276 O\n0.304375 0.462667 0.944285 O\n0.804375 0.537333 0.555715 O\n0.695625 0.537333 0.055715 O\n0.195625 0.462667 0.444285 O\n0.306375 0.124587 0.006534 O\n0.806375 0.875413 0.493466 O\n0.693625 0.875413 0.993466 O\n0.193625 0.124587 0.506534 O\n",
"nsites": 176,
"nelements": 5,
"elements": [
"Li",
"Si",
"H",
"C",
"O"
],
"chemical_system": "C-H-Li-O-Si",
"density": 0.9603113329848705,
"density_atomic": 0.08409271292967031,
"volume": 2092.9280774565445,
"volume_molar": 7.161311069886076,
"formula_full": "Li4 Si16 H108 C36 O12",
"formula_reduced": "LiSi4H27(C3O)3",
"formula_anonymous": "AB3C4D9E27",
"energy": -924.04686113,
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"band_gap": 3.276,
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"updated_at": "2021-11-28T01:35:43.077000Z",
"spacegroup": 14
},
{
"id": "mp-1207758",
"created_at": "2022-09-04T14:42:19.992940Z",
"structure_string": "Y10 Ni4 Sb2\n1.0\n-3.825282 3.825282 6.812616\n3.825282 -3.825282 6.812616\n3.825282 3.825282 -6.812616\nY Ni Sb\n10 4 2\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.000000 Y\n0.795585 0.295585 0.816593 Y\n0.204415 0.704415 0.183407 Y\n0.478992 0.978992 0.183407 Y\n0.295585 0.478992 0.500000 Y\n0.021008 0.204415 0.500000 Y\n0.521008 0.021008 0.816593 Y\n0.704415 0.521008 0.500000 Y\n0.978992 0.795585 0.500000 Y\n0.127513 0.627513 0.755025 Ni\n0.872487 0.372487 0.244975 Ni\n0.627513 0.872487 0.500000 Ni\n0.372487 0.127513 0.500000 Ni\n0.250000 0.250000 0.000000 Sb\n0.750000 0.750000 0.000000 Sb\n",
"nsites": 16,
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],
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"density": 5.69414659963842,
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"volume": 398.7501094530531,
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"formula_full": "Y10 Ni4 Sb2",
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"updated_at": "2021-11-28T01:35:43.259000Z",
"spacegroup": 140
},
{
"id": "mp-559811",
"created_at": "2022-09-04T14:42:19.998092Z",
"structure_string": "K24 U8 Cu48 S60\n1.0\n15.316743 0.000000 -5.415287\n-7.658372 13.264689 -5.415287\n0.000000 0.000000 16.245860\nK U Cu S\n24 8 48 60\ndirect\n0.592063 0.750000 0.907937 K\n0.315873 0.407937 0.657937 K\n0.092063 0.184127 0.842063 K\n0.842063 0.092063 0.184127 K\n0.842063 0.250000 0.657937 K\n0.815873 0.157937 0.907937 K\n0.750000 0.907937 0.592063 K\n0.684127 0.592063 0.342063 K\n0.342063 0.157937 0.750000 K\n0.250000 0.657937 0.842063 K\n0.184127 0.842063 0.092063 K\n0.157937 0.907937 0.815873 K\n0.407937 0.250000 0.092063 K\n0.750000 0.342063 0.157937 K\n0.250000 0.092063 0.407937 K\n0.407937 0.657937 0.315873 K\n0.342063 0.684127 0.592063 K\n0.157937 0.750000 0.342063 K\n0.657937 0.842063 0.250000 K\n0.092063 0.407937 0.250000 K\n0.592063 0.342063 0.684127 K\n0.907937 0.592063 0.750000 K\n0.657937 0.315873 0.407937 K\n0.907937 0.815873 0.157937 K\n0.000000 0.000000 0.000000 U\n0.000000 0.500000 0.500000 U\n0.000000 0.000000 0.500000 U\n0.500000 0.000000 0.000000 U\n0.000000 0.500000 0.000000 U\n0.500000 0.500000 0.000000 U\n0.500000 0.500000 0.500000 U\n0.500000 0.000000 0.500000 U\n0.915684 0.848786 0.780950 Cu\n0.066898 0.151214 0.432163 Cu\n0.433102 0.067837 0.348786 Cu\n0.067837 0.219050 0.634735 Cu\n0.567837 0.134735 0.719050 Cu\n0.634735 0.066898 0.415684 Cu\n0.651214 0.566898 0.932163 Cu\n0.915684 0.566898 0.134735 Cu\n0.848786 0.567837 0.933102 Cu\n0.932163 0.651214 0.566898 Cu\n0.365265 0.932163 0.780950 Cu\n0.651214 0.584316 0.719050 Cu\n0.134735 0.719050 0.567837 Cu\n0.433102 0.865265 0.084316 Cu\n0.280950 0.348786 0.415684 Cu\n0.151214 0.219050 0.084316 Cu\n0.584316 0.365265 0.933102 Cu\n0.348786 0.433102 0.067837 Cu\n0.865265 0.084316 0.433102 Cu\n0.566898 0.134735 0.915684 Cu\n0.365265 0.933102 0.584316 Cu\n0.634735 0.067837 0.219050 Cu\n0.415684 0.634735 0.066898 Cu\n0.348786 0.415684 0.280950 Cu\n0.865265 0.280950 0.432163 Cu\n0.432163 0.865265 0.280950 Cu\n0.848786 0.780950 0.915684 Cu\n0.280950 0.432163 0.865265 Cu\n0.432163 0.066898 0.151214 Cu\n0.719050 0.651214 0.584316 Cu\n0.780950 0.915684 0.848786 Cu\n0.067837 0.348786 0.433102 Cu\n0.719050 0.567837 0.134735 Cu\n0.219050 0.634735 0.067837 Cu\n0.567837 0.933102 0.848786 Cu\n0.084316 0.433102 0.865265 Cu\n0.932163 0.780950 0.365265 Cu\n0.415684 0.280950 0.348786 Cu\n0.780950 0.365265 0.932163 Cu\n0.584316 0.719050 0.651214 Cu\n0.084316 0.151214 0.219050 Cu\n0.566898 0.932163 0.651214 Cu\n0.134735 0.915684 0.566898 Cu\n0.933102 0.848786 0.567837 Cu\n0.151214 0.432163 0.066898 Cu\n0.933102 0.584316 0.365265 Cu\n0.219050 0.084316 0.151214 Cu\n0.066898 0.415684 0.634735 Cu\n0.583182 0.164424 0.491685 S\n0.164424 0.172739 0.581241 S\n0.991685 0.827261 0.908502 S\n0.125000 0.375000 0.750000 S\n0.491685 0.408502 0.327261 S\n0.875000 0.750000 0.625000 S\n0.172739 0.091498 0.008315 S\n0.083182 0.991685 0.664424 S\n0.875000 0.625000 0.250000 S\n0.827261 0.908502 0.991685 S\n0.091498 0.583182 0.918759 S\n0.083182 0.591498 0.418759 S\n0.581241 0.164424 0.172739 S\n0.916818 0.408502 0.581241 S\n0.918759 0.327261 0.335576 S\n0.625000 0.875000 0.750000 S\n0.508315 0.591498 0.672739 S\n0.835576 0.508315 0.416818 S\n0.081241 0.908502 0.416818 S\n0.491685 0.583182 0.164424 S\n0.583182 0.918759 0.091498 S\n0.375000 0.750000 0.125000 S\n0.375000 0.125000 0.250000 S\n0.091498 0.008315 0.172739 S\n0.418759 0.835576 0.827261 S\n0.916818 0.008315 0.335576 S\n0.835576 0.827261 0.418759 S\n0.581241 0.916818 0.408502 S\n0.827261 0.418759 0.835576 S\n0.908502 0.416818 0.081241 S\n0.250000 0.875000 0.625000 S\n0.664424 0.083182 0.991685 S\n0.750000 0.125000 0.375000 S\n0.335576 0.916818 0.008315 S\n0.508315 0.416818 0.835576 S\n0.408502 0.581241 0.916818 S\n0.164424 0.491685 0.583182 S\n0.125000 0.250000 0.375000 S\n0.672739 0.664424 0.081241 S\n0.591498 0.672739 0.508315 S\n0.327261 0.491685 0.408502 S\n0.991685 0.664424 0.083182 S\n0.625000 0.250000 0.875000 S\n0.672739 0.508315 0.591498 S\n0.327261 0.335576 0.918759 S\n0.081241 0.672739 0.664424 S\n0.664424 0.081241 0.672739 S\n0.918759 0.091498 0.583182 S\n0.418759 0.083182 0.591498 S\n0.908502 0.991685 0.827261 S\n0.416818 0.835576 0.508315 S\n0.408502 0.327261 0.491685 S\n0.335576 0.918759 0.327261 S\n0.172739 0.581241 0.164424 S\n0.250000 0.375000 0.125000 S\n0.008315 0.172739 0.091498 S\n0.008315 0.335576 0.916818 S\n0.750000 0.625000 0.875000 S\n0.591498 0.418759 0.083182 S\n0.416818 0.081241 0.908502 S\n",
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"formula_full": "K24 U8 Cu48 S60",
"formula_reduced": "K6U2(Cu4S5)3",
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"energy": -708.6841365099999,
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},
{
"id": "mp-1175705",
"created_at": "2022-09-04T14:42:19.839352Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n4.812236 -0.117079 1.802460\n2.101297 9.854100 -2.309549\n-0.243645 -0.146090 5.823328\nLi Mn Co O\n9 2 5 16\ndirect\n0.499273 0.122157 0.928349 Li\n0.505251 0.371838 0.312317 Li\n0.498115 0.620509 0.691469 Li\n0.494220 0.881489 0.081443 Li\n0.497334 0.123948 0.443550 Li\n0.502181 0.372837 0.807496 Li\n0.498740 0.623000 0.181796 Li\n0.505242 0.884673 0.556072 Li\n0.998391 0.002141 0.498118 Li\n0.992125 0.002196 0.003331 Mn\n0.004626 0.752261 0.627091 Mn\n0.998557 0.248777 0.370797 Co\n0.008003 0.498233 0.750636 Co\n0.003339 0.751022 0.132548 Co\n0.997690 0.250344 0.865038 Co\n0.999464 0.500225 0.250403 Co\n0.226340 0.065818 0.737639 O\n0.201829 0.312530 0.094144 O\n0.233383 0.569062 0.495511 O\n0.219028 0.813705 0.851245 O\n0.213189 0.066078 0.206226 O\n0.243144 0.323279 0.596911 O\n0.225614 0.568153 0.999994 O\n0.225345 0.803475 0.347543 O\n0.750377 0.173451 0.141227 O\n0.777580 0.435626 0.506707 O\n0.791239 0.683703 0.905631 O\n0.770639 0.930050 0.259893 O\n0.785627 0.197895 0.648959 O\n0.770511 0.434258 0.009597 O\n0.787781 0.689594 0.412607 O\n0.775823 0.927675 0.785709 O\n",
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"Te",
"Cl",
"O"
],
"chemical_system": "Ag-Cl-O-Te",
"density": 5.227848395717094,
"density_atomic": 0.056376155271387784,
"volume": 922.3757765970113,
"volume_molar": 10.682070692849068,
"formula_full": "Ag16 Te4 Cl8 O24",
"formula_reduced": "Ag4Te(ClO3)2",
"formula_anonymous": "AB2C4D6",
"energy": -206.84686741,
"energy_per_atom": -3.9778243732692307,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -188.67086741,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0032728,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:46.008000Z",
"spacegroup": 198
}
]
}