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{
"id": "mp-1199731",
"created_at": "2022-09-04T14:44:10.194263Z",
"structure_string": "Ba32 P120 Au64\n1.0\n0.000000 -10.624650 0.000000\n-14.858560 0.000000 0.000000\n0.000000 0.000000 -29.451505\nBa P Au\n32 120 64\ndirect\n0.500000 0.000000 0.500000 Ba\n0.000000 0.500000 -0.000000 Ba\n0.000000 0.500000 0.500000 Ba\n0.500000 0.000000 -0.000000 Ba\n0.004795 0.000000 0.250000 Ba\n0.495205 0.500000 0.750000 Ba\n0.995205 -0.000000 0.750000 Ba\n0.504795 0.500000 0.250000 Ba\n0.990919 0.624196 0.312899 Ba\n0.509081 0.875804 0.812899 Ba\n0.509081 0.124196 0.687101 Ba\n0.990919 0.375804 0.187101 Ba\n0.009081 0.375804 0.687101 Ba\n0.490919 0.124196 0.187101 Ba\n0.490919 0.875804 0.312899 Ba\n0.009081 0.624196 0.812899 Ba\n0.007837 0.875507 0.439924 Ba\n0.492163 0.624493 0.939924 Ba\n0.492163 0.375507 0.560076 Ba\n0.007837 0.124493 0.060076 Ba\n0.992163 0.124493 0.560076 Ba\n0.507837 0.375507 0.060076 Ba\n0.507837 0.624493 0.439924 Ba\n0.992163 0.875507 0.939924 Ba\n0.255696 0.750366 0.123984 Ba\n0.244304 0.749634 0.623984 Ba\n0.244304 0.250366 0.876016 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Au\n0.810680 0.814259 0.750896 Au\n0.318426 0.998727 0.406448 Au\n0.181574 0.501273 0.906448 Au\n0.181574 0.498727 0.593552 Au\n0.318426 0.001273 0.093552 Au\n0.681574 0.001273 0.593552 Au\n0.818426 0.498727 0.093552 Au\n0.818426 0.501273 0.406448 Au\n0.681574 0.998727 0.906448 Au\n0.001199 0.621100 0.189052 Au\n0.498801 0.878900 0.689052 Au\n0.498801 0.121100 0.810948 Au\n0.001199 0.378900 0.310948 Au\n0.998801 0.378900 0.810948 Au\n0.501199 0.121100 0.310948 Au\n0.501199 0.878900 0.189052 Au\n0.998801 0.621100 0.689052 Au\n0.316473 0.447713 0.468414 Au\n0.183527 0.052287 0.968414 Au\n0.183527 0.947713 0.531586 Au\n0.316473 0.552287 0.031586 Au\n0.683527 0.552287 0.531586 Au\n0.816473 0.947713 0.031586 Au\n0.816473 0.052287 0.468414 Au\n0.683527 0.447713 0.968414 Au\n0.006352 0.099609 0.357939 Au\n0.493648 0.400391 0.857939 Au\n0.493648 0.599609 0.642061 Au\n0.006352 0.900391 0.142061 Au\n0.993648 0.900391 0.642061 Au\n0.506352 0.599609 0.142061 Au\n0.506352 0.400391 0.357939 Au\n0.993648 0.099609 0.857939 Au\n0.010434 0.283869 0.453269 Au\n0.489566 0.216131 0.953269 Au\n0.489566 0.783869 0.546731 Au\n0.010434 0.716131 0.046731 Au\n0.989566 0.716131 0.546731 Au\n0.510434 0.783869 0.046731 Au\n0.510434 0.216131 0.453269 Au\n0.989566 0.283869 0.953269 Au\n0.380198 0.348360 0.172719 Au\n0.119802 0.151640 0.672719 Au\n0.119802 0.848360 0.827281 Au\n0.380198 0.651640 0.327281 Au\n0.619802 0.651640 0.827281 Au\n0.880198 0.848360 0.327281 Au\n0.880198 0.151640 0.172719 Au\n0.619802 0.348360 0.672719 Au\n0.615354 0.840390 0.420430 Au\n0.884646 0.659610 0.920430 Au\n0.884646 0.340390 0.579570 Au\n0.615354 0.159610 0.079570 Au\n0.384646 0.159610 0.579570 Au\n0.115354 0.340390 0.079570 Au\n0.115354 0.659610 0.420430 Au\n0.384646 0.840390 0.920430 Au\n",
"nsites": 216,
"nelements": 3,
"elements": [
"Ba",
"P",
"Au"
],
"chemical_system": "Au-Ba-P",
"density": 7.399132470815554,
"density_atomic": 0.04645740034409376,
"volume": 4649.4207252270535,
"volume_molar": 12.962715768416018,
"formula_full": "Ba32 P120 Au64",
"formula_reduced": "Ba4P15Au8",
"formula_anonymous": "A4B8C15",
"energy": -1020.73124394,
"energy_per_atom": -4.725607610833333,
"energy_above_hull": null,
"is_stable": null,
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"band_gap": 0.0,
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"total_magnetization": 0.0027071,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:36.960000Z",
"spacegroup": 60
},
{
"id": "mp-720809",
"created_at": "2022-09-04T14:47:04.379012Z",
"structure_string": "Co2 Mo16 H72 C16 N4 O64\n1.0\n6.933400 8.142921 0.000000\n-6.933400 8.142921 0.000000\n0.000000 2.010968 16.903844\nCo Mo H C N O\n2 16 72 16 4 64\ndirect\n0.000000 0.500000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.588205 0.910531 0.922207 Mo\n0.089469 0.411795 0.577793 Mo\n0.411795 0.089469 0.077793 Mo\n0.910531 0.588205 0.422207 Mo\n0.460005 0.746558 0.069864 Mo\n0.253442 0.539995 0.430136 Mo\n0.539995 0.253442 0.930136 Mo\n0.746558 0.460005 0.569864 Mo\n0.753955 0.034889 0.036805 Mo\n0.965111 0.246045 0.463195 Mo\n0.246045 0.965111 0.963195 Mo\n0.034889 0.753955 0.536805 Mo\n0.623474 0.874593 0.189713 Mo\n0.125407 0.376526 0.310287 Mo\n0.376526 0.125407 0.810287 Mo\n0.874593 0.623474 0.689713 Mo\n0.884926 0.642129 0.127661 H\n0.357871 0.115074 0.372339 H\n0.115074 0.357871 0.872339 H\n0.642129 0.884926 0.627661 H\n0.003175 0.540352 0.152091 H\n0.459648 0.996825 0.347909 H\n0.996825 0.459648 0.847909 H\n0.540352 0.003175 0.652091 H\n0.108701 0.298392 0.083078 H\n0.701608 0.891299 0.416922 H\n0.891299 0.701608 0.916922 H\n0.298392 0.108701 0.583078 H\n0.013084 0.248778 0.033056 H\n0.751222 0.986916 0.466944 H\n0.986916 0.751222 0.966944 H\n0.248778 0.013084 0.533056 H\n0.265380 0.447919 0.989620 H\n0.552081 0.734620 0.510380 H\n0.734620 0.552081 0.010380 H\n0.447919 0.265380 0.489620 H\n0.225946 0.568111 0.039182 H\n0.431889 0.774054 0.460818 H\n0.774054 0.431889 0.960818 H\n0.568111 0.225946 0.539182 H\n0.828323 0.354667 0.224845 H\n0.645333 0.171677 0.275155 H\n0.171677 0.645333 0.775155 H\n0.354667 0.828323 0.724845 H\n0.736181 0.445640 0.150225 H\n0.554360 0.263819 0.349775 H\n0.263819 0.554360 0.849775 H\n0.445640 0.736181 0.650225 H\n0.747491 0.276778 0.159403 H\n0.723222 0.252509 0.340597 H\n0.252509 0.723222 0.840597 H\n0.276778 0.747491 0.659403 H\n0.428307 0.386870 0.248962 H\n0.613130 0.571693 0.251038 H\n0.571693 0.613130 0.751038 H\n0.386870 0.428307 0.748962 H\n0.518509 0.291882 0.175522 H\n0.708118 0.481491 0.324478 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O\n0.183469 0.553830 0.542301 O\n0.553830 0.183469 0.042301 O\n0.816531 0.446170 0.457699 O\n0.747461 0.749284 0.173590 O\n0.250716 0.252539 0.326410 O\n0.252539 0.250716 0.826410 O\n0.749284 0.747461 0.673590 O\n0.482546 0.786213 0.174450 O\n0.213787 0.517454 0.325550 O\n0.517454 0.213787 0.825550 O\n0.786213 0.482546 0.674450 O\n0.712867 0.788281 0.909386 O\n0.211719 0.287133 0.590614 O\n0.287133 0.211719 0.090614 O\n0.788281 0.712867 0.409386 O\n",
"nsites": 174,
"nelements": 6,
"elements": [
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"Mo",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Co-H-Mo-N-O",
"density": 2.607872086335122,
"density_atomic": 0.09116062602902027,
"volume": 1908.718792086931,
"volume_molar": 6.606076573106133,
"formula_full": "Co2 Mo16 H72 C16 N4 O64",
"formula_reduced": "CoMo8H36C8(NO16)2",
"formula_anonymous": "AB2C8D8E32F36",
"energy": -1120.78498769,
"energy_per_atom": -6.441293032701149,
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"energy_uncorrected": -1020.86498769,
"band_gap": 3.2691,
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"total_magnetization": 2.3121743,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:56.719000Z",
"spacegroup": 15
},
{
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"updated_at": "2021-11-28T01:37:39.785000Z",
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},
{
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"formula_full": "Li15 Ti36 O72",
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},
{
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{
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H\n0.567518 0.744812 0.973266 H\n0.932482 0.255188 0.473266 H\n0.432482 0.244812 0.526734 H\n0.884820 0.327725 0.345403 H\n0.384820 0.172275 0.654597 H\n0.115180 0.827725 0.154597 H\n0.615180 0.672275 0.845403 H\n0.115180 0.672275 0.654597 H\n0.615180 0.827725 0.345403 H\n0.884820 0.172275 0.845403 H\n0.384820 0.327725 0.154597 H\n0.537074 0.381830 0.123988 H\n0.037074 0.118170 0.876012 H\n0.462926 0.881830 0.376012 H\n0.962926 0.618170 0.623988 H\n0.462926 0.618170 0.876012 H\n0.962926 0.881830 0.123988 H\n0.537074 0.118170 0.623988 H\n0.037074 0.381830 0.376012 H\n0.603006 0.376038 0.456036 O\n0.103006 0.123962 0.543964 O\n0.396994 0.876038 0.043964 O\n0.896994 0.623962 0.956036 O\n0.396994 0.623962 0.543964 O\n0.896994 0.876038 0.456036 O\n0.603006 0.123962 0.956036 O\n0.103006 0.376038 0.043964 O\n0.562134 0.378810 0.286394 O\n0.062134 0.121190 0.713606 O\n0.437866 0.878810 0.213606 O\n0.937866 0.621190 0.786394 O\n0.437866 0.621190 0.713606 O\n0.937866 0.878810 0.286394 O\n0.562134 0.121190 0.786394 O\n0.062134 0.378810 0.213606 O\n0.773970 0.209307 0.310320 O\n0.273970 0.290693 0.689680 O\n0.226030 0.709307 0.189680 O\n0.726030 0.790693 0.810320 O\n0.226030 0.790693 0.689680 O\n0.726030 0.709307 0.310320 O\n0.773970 0.290693 0.810320 O\n0.273970 0.209307 0.189680 O\n0.692936 0.134147 0.120246 O\n0.192936 0.365853 0.879754 O\n0.307064 0.634147 0.379754 O\n0.807064 0.865853 0.620246 O\n0.307064 0.865853 0.879754 O\n0.807064 0.634147 0.120246 O\n0.692936 0.365853 0.620246 O\n0.192936 0.134147 0.379754 O\n0.785522 0.182882 0.452837 O\n0.285522 0.317118 0.547163 O\n0.214478 0.682882 0.047163 O\n0.714478 0.817118 0.952837 O\n0.214478 0.817118 0.547163 O\n0.714478 0.682882 0.452837 O\n0.785522 0.317118 0.952837 O\n0.285522 0.182882 0.047163 O\n0.803808 0.351968 0.120514 O\n0.303808 0.148032 0.879486 O\n0.196192 0.851968 0.379486 O\n0.696192 0.648032 0.620514 O\n0.196192 0.648032 0.879486 O\n0.696192 0.851968 0.120514 O\n0.803808 0.148032 0.620514 O\n0.303808 0.351968 0.379486 O\n0.563043 0.178026 0.241184 O\n0.063043 0.321974 0.758816 O\n0.436957 0.678026 0.258816 O\n0.936957 0.821974 0.741184 O\n0.436957 0.821974 0.758816 O\n0.936957 0.678026 0.241184 O\n0.563043 0.321974 0.741184 O\n0.063043 0.178026 0.258816 O\n0.945917 0.188741 0.173358 O\n0.445917 0.311259 0.826642 O\n0.054083 0.688741 0.326642 O\n0.554083 0.811259 0.673358 O\n0.054083 0.811259 0.826642 O\n0.554083 0.688741 0.173358 O\n0.945917 0.311259 0.673358 O\n0.445917 0.188741 0.326642 O\n0.978362 0.181427 0.080306 O\n0.478362 0.318573 0.919694 O\n0.021638 0.681427 0.419694 O\n0.521638 0.818573 0.580306 O\n0.021638 0.818573 0.919694 O\n0.521638 0.681427 0.080306 O\n0.978362 0.318573 0.580306 O\n0.478362 0.181427 0.419694 O\n0.034503 0.304416 0.488816 O\n0.534503 0.195584 0.511184 O\n0.965497 0.804416 0.011184 O\n0.465497 0.695584 0.988816 O\n0.965497 0.695584 0.511184 O\n0.465497 0.804416 0.488816 O\n0.034503 0.195584 0.988816 O\n0.534503 0.304416 0.011184 O\n0.932878 0.403745 0.356988 O\n0.432878 0.096255 0.643012 O\n0.067122 0.903745 0.143012 O\n0.567122 0.596255 0.856988 O\n0.067122 0.596255 0.643012 O\n0.567122 0.903745 0.356988 O\n0.932878 0.096255 0.856988 O\n0.432878 0.403745 0.143012 O\n",
"nsites": 168,
"nelements": 4,
"elements": [
"K",
"P",
"H",
"O"
],
"chemical_system": "H-K-O-P",
"density": 2.220987795112928,
"density_atomic": 0.07197523447290465,
"volume": 2334.1361960167596,
"volume_molar": 8.366962336561832,
"formula_full": "K24 P24 H32 O88",
"formula_reduced": "K3P3H4O11",
"formula_anonymous": "A3B3C4D11",
"energy": -1084.21485551,
"energy_per_atom": -6.45365985422619,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1023.75885551,
"band_gap": 5.3467,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0013209,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:42.942000Z",
"spacegroup": 61
}
]
}