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{
"id": "mp-667377",
"created_at": "2022-09-04T14:43:51.868107Z",
"structure_string": "Si56 O112\n1.0\n4.244734 -12.530545 0.000000\n4.244734 12.530545 0.000000\n0.000000 0.000000 29.206762\nSi O\n56 112\ndirect\n0.418355 0.957208 0.549722 Si\n0.840062 0.793927 0.606261 Si\n0.201780 0.426067 0.454068 Si\n0.042792 0.581645 0.549722 Si\n0.340062 0.293927 0.893739 Si\n0.918355 0.457208 0.950278 Si\n0.263847 0.107982 0.051001 Si\n0.641428 0.992490 0.605950 Si\n0.926067 0.701780 0.954068 Si\n0.392018 0.236153 0.448999 Si\n0.858572 0.507510 0.105950 Si\n0.962014 0.676390 0.200350 Si\n0.507510 0.858572 0.894050 Si\n0.194774 0.167005 0.200296 Si\n0.892018 0.736153 0.051001 Si\n0.537986 0.823610 0.700350 Si\n0.793927 0.840062 0.393739 Si\n0.107982 0.263847 0.948999 Si\n0.176390 0.462014 0.700350 Si\n0.805226 0.832995 0.799704 Si\n0.798220 0.573933 0.545932 Si\n0.206073 0.159938 0.606261 Si\n0.426067 0.201780 0.545932 Si\n0.659938 0.706073 0.106261 Si\n0.457208 0.918355 0.049722 Si\n0.823610 0.537986 0.299650 Si\n0.293927 0.340062 0.106261 Si\n0.706073 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O\n0.542226 0.882871 0.839166 O\n0.277388 0.133822 0.911104 O\n0.773508 0.800214 0.339378 O\n0.957774 0.617129 0.339166 O\n0.986438 0.458446 0.589779 O\n0.063038 0.936962 0.046453 O\n0.089997 0.410003 0.750000 O\n0.436962 0.563038 0.546453 O\n0.754850 0.693014 0.077737 O\n",
"nsites": 168,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.79830885388452,
"density_atomic": 0.05407237357407519,
"volume": 3106.947021104082,
"volume_molar": 11.137185889852068,
"formula_full": "Si56 O112",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -1404.51093211,
"energy_per_atom": -8.360184119702382,
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"band_gap": 5.3943,
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"is_magnetic": false,
"total_magnetization": 8.92e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:26.308000Z",
"spacegroup": 64
},
{
"id": "mp-1194843",
"created_at": "2022-09-04T14:46:26.717684Z",
"structure_string": "Ba4 Mn36 V24 H8 O104\n1.0\n13.026192 -0.000000 -0.000000\n0.000000 13.026192 0.000000\n0.000000 -0.000000 13.026192\nBa Mn V H O\n4 36 24 8 104\ndirect\n0.500000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.500000 Ba\n0.000000 0.500000 0.000000 Ba\n0.175314 0.824686 0.324686 Mn\n0.824686 0.324686 0.175314 Mn\n0.324686 0.175314 0.824686 Mn\n0.675314 0.675314 0.675314 Mn\n0.824686 0.175314 0.675314 Mn\n0.175314 0.675314 0.824686 Mn\n0.675314 0.824686 0.175314 Mn\n0.324686 0.324686 0.324686 Mn\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.194519 0.994108 0.159704 Mn\n0.805481 0.494108 0.340296 Mn\n0.305481 0.005892 0.659704 Mn\n0.694519 0.505892 0.840296 Mn\n0.159704 0.194519 0.994108 Mn\n0.340296 0.805481 0.494108 Mn\n0.659704 0.305481 0.005892 Mn\n0.840296 0.694519 0.505892 Mn\n0.994108 0.159704 0.194519 Mn\n0.494108 0.340296 0.805481 Mn\n0.005892 0.659704 0.305481 Mn\n0.505892 0.840296 0.694519 Mn\n0.805481 0.005892 0.840296 Mn\n0.194519 0.505892 0.659704 Mn\n0.694519 0.994108 0.340296 Mn\n0.305481 0.494108 0.159704 Mn\n0.840296 0.805481 0.005892 Mn\n0.659704 0.194519 0.505892 Mn\n0.340296 0.694519 0.994108 Mn\n0.159704 0.305481 0.494108 Mn\n0.005892 0.840296 0.805481 Mn\n0.505892 0.659704 0.194519 Mn\n0.994108 0.340296 0.694519 Mn\n0.494108 0.159704 0.305481 Mn\n0.427340 0.907559 0.254556 V\n0.572660 0.407559 0.245444 V\n0.072660 0.092441 0.754556 V\n0.927340 0.592441 0.745444 V\n0.254556 0.427340 0.907559 V\n0.245444 0.572660 0.407559 V\n0.754556 0.072660 0.092441 V\n0.745444 0.927340 0.592441 V\n0.907559 0.254556 0.427340 V\n0.407559 0.245444 0.572660 V\n0.092441 0.754556 0.072660 V\n0.592441 0.745444 0.927340 V\n0.572660 0.092441 0.745444 V\n0.427340 0.592441 0.754556 V\n0.927340 0.907559 0.245444 V\n0.072660 0.407559 0.254556 V\n0.745444 0.572660 0.092441 V\n0.754556 0.427340 0.592441 V\n0.245444 0.927340 0.907559 V\n0.254556 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"nsites": 176,
"nelements": 5,
"elements": [
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"Mn",
"V",
"H",
"O"
],
"chemical_system": "Ba-H-Mn-O-V",
"density": 4.073147444968379,
"density_atomic": 0.07962697956798999,
"volume": 2210.3061167819546,
"volume_molar": 7.562940089744278,
"formula_full": "Ba4 Mn36 V24 H8 O104",
"formula_reduced": "BaMn9V6(HO13)2",
"formula_anonymous": "AB2C6D9E26",
"energy": -1499.86861754,
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"band_gap": 2.1118,
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"is_magnetic": true,
"total_magnetization": 179.9999613,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:30.995000Z",
"spacegroup": 205
},
{
"id": "mp-700127",
"created_at": "2022-09-04T14:44:06.907951Z",
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{
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"nelements": 5,
"elements": [
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"chemical_system": "C-H-Li-N-Si",
"density": 0.9868143787610179,
"density_atomic": 0.0978870339784254,
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"volume_molar": 6.152133245070331,
"formula_full": "Li16 Si8 H144 C48 N32",
"formula_reduced": "Li2SiH18(C3N2)2",
"formula_anonymous": "AB2C4D6E18",
"energy": -1340.87370304,
"energy_per_atom": -5.406748802580645,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -1329.32170304,
"band_gap": 2.7831,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1474314,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:56.804000Z",
"spacegroup": 15
},
{
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"created_at": "2022-09-04T14:39:17.657759Z",
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C\n0.693263 0.681830 0.396890 C\n0.806737 0.181830 0.896890 C\n0.306737 0.318170 0.603110 C\n0.193263 0.818170 0.103110 C\n0.768697 0.909577 0.361948 C\n0.731303 0.409577 0.861948 C\n0.231303 0.090423 0.638052 C\n0.268697 0.590423 0.138052 C\n0.615405 0.863017 0.449041 C\n0.884595 0.363017 0.949041 C\n0.384595 0.136983 0.550959 C\n0.115405 0.636983 0.050959 C\n0.441210 0.005598 0.157209 C\n0.058790 0.505598 0.657209 C\n0.558790 0.994402 0.842791 C\n0.941210 0.494402 0.342791 C\n0.438703 0.926716 0.336999 C\n0.061297 0.426716 0.836999 C\n0.561297 0.073284 0.663001 C\n0.938703 0.573284 0.163001 C\n0.434912 0.761540 0.248913 C\n0.065088 0.261540 0.748913 C\n0.565088 0.238460 0.751087 C\n0.934912 0.738460 0.251087 C\n0.578123 0.309747 0.396714 C\n0.921877 0.809747 0.896714 C\n0.421877 0.690253 0.603286 C\n0.078123 0.190253 0.103286 C\n0.714952 0.148068 0.430640 C\n0.785048 0.648068 0.930640 C\n0.285048 0.851932 0.569360 C\n0.214952 0.351932 0.069360 C\n0.721682 0.372837 0.293789 C\n0.778318 0.872837 0.793789 C\n0.278318 0.627163 0.706211 C\n0.221682 0.127163 0.206211 C\n0.487564 0.352904 0.067954 C\n0.012436 0.852904 0.567954 C\n0.512436 0.647096 0.932046 C\n0.987564 0.147096 0.432046 C\n0.451106 0.266874 0.248785 C\n0.048894 0.766874 0.748785 C\n0.548894 0.733126 0.751215 C\n0.951106 0.233126 0.251215 C\n0.553310 0.475107 0.187007 C\n0.946690 0.975107 0.687007 C\n0.446690 0.524893 0.812993 C\n0.053310 0.024893 0.312993 C\n0.662315 0.335275 0.119120 C\n0.837685 0.835275 0.619120 C\n0.337685 0.664725 0.880880 C\n0.162315 0.164725 0.380880 C\n0.593508 0.137279 0.993087 O\n0.906492 0.637279 0.493087 O\n0.406492 0.862721 0.006913 O\n0.093508 0.362721 0.506913 O\n0.737659 0.790247 0.057921 O\n0.762341 0.290247 0.557921 O\n0.262341 0.209753 0.942079 O\n0.237659 0.709753 0.442079 O\n0.831185 0.079423 0.138041 O\n0.668815 0.579423 0.638041 O\n0.168815 0.920577 0.861959 O\n0.331185 0.420577 0.361959 O\n0.713375 0.582768 0.427602 O\n0.786625 0.082768 0.927602 O\n0.286625 0.417232 0.572398 O\n0.213375 0.917232 0.072398 O\n0.834138 0.947577 0.372736 O\n0.665862 0.447577 0.872736 O\n0.165862 0.052423 0.627264 O\n0.334138 0.552423 0.127264 O\n0.585706 0.874889 0.509922 O\n0.914294 0.374889 0.009922 O\n0.414294 0.125111 0.490078 O\n0.085706 0.625111 0.990078 O\n0.405565 0.073880 0.100044 O\n0.094435 0.573880 0.600044 O\n0.594435 0.926120 0.899956 O\n0.905565 0.426120 0.399956 O\n0.400883 0.945591 0.391231 O\n0.099117 0.445591 0.891231 O\n0.599117 0.054409 0.608769 O\n0.900883 0.554409 0.108769 O\n0.391982 0.681770 0.249879 O\n0.108018 0.181770 0.749879 O\n0.608018 0.318230 0.750121 O\n0.891982 0.818230 0.250121 O\n0.536249 0.352252 0.436971 O\n0.963751 0.852252 0.936971 O\n0.463751 0.647748 0.563029 O\n0.036249 0.147748 0.063029 O\n0.756872 0.094954 0.488989 O\n0.743128 0.594954 0.988989 O\n0.243128 0.905046 0.511011 O\n0.256872 0.405046 0.011011 O\n0.763329 0.458749 0.268510 O\n0.736671 0.958749 0.768510 O\n0.236671 0.541251 0.731490 O\n0.263329 0.041251 0.231490 O\n0.450518 0.370540 0.003803 O\n0.049482 0.870540 0.503803 O\n0.549482 0.629460 0.996197 O\n0.950518 0.129460 0.496197 O\n0.391743 0.231972 0.291370 O\n0.108257 0.731972 0.791370 O\n0.608257 0.768028 0.708630 O\n0.891743 0.268028 0.208630 O\n0.555159 0.568262 0.194596 O\n0.944841 0.068262 0.694596 O\n0.444841 0.431738 0.805404 O\n0.055159 0.931738 0.305404 O\n0.727702 0.338443 0.085937 O\n0.772298 0.838443 0.585937 O\n0.272298 0.661557 0.914063 O\n0.227702 0.161557 0.414063 O\n",
"nsites": 176,
"nelements": 5,
"elements": [
"H",
"Os",
"Pt",
"C",
"O"
],
"chemical_system": "C-H-O-Os-Pt",
"density": 3.6558140095177576,
"density_atomic": 0.06052675563010789,
"volume": 2907.8049561350044,
"volume_molar": 9.949551561631038,
"formula_full": "H24 Os20 Pt4 C64 O64",
"formula_reduced": "H6Os5Pt(CO)16",
"formula_anonymous": "AB5C6D16E16",
"energy": -1380.79181469,
"energy_per_atom": -7.845408038011363,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1336.82381469,
"band_gap": 3.566,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.7e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:18.878000Z",
"spacegroup": 14
}
]
}