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{
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{
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{
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{
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"structure_string": "Mn2 Nb1 V1\n1.0\n-4.927610 5.150140 6.960071\n4.927610 -5.150140 6.960071\n4.927610 5.150140 -6.960071\nMn Nb V\n2 1 1\ndirect\n0.271858 0.000000 0.271858 Mn\n0.728142 0.000000 0.728142 Mn\n0.500000 0.000000 0.500000 Nb\n0.000000 0.000000 0.000000 V\n",
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{
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{
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{
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"created_at": "2022-09-04T14:43:56.542925Z",
"structure_string": "B48 H64\n1.0\n10.430011 0.000000 0.000000\n0.000000 11.899338 0.000000\n0.000000 0.000000 13.077998\nB H\n48 64\ndirect\n0.409881 0.407670 0.366103 B\n0.590119 0.592330 0.866103 B\n0.090119 0.907670 0.366103 B\n0.909881 0.092330 0.866103 B\n0.378947 0.502157 0.114669 B\n0.621053 0.497843 0.614669 B\n0.121053 0.002157 0.114669 B\n0.878947 0.997843 0.614669 B\n0.269963 0.344757 0.332312 B\n0.730037 0.655243 0.832312 B\n0.230037 0.844757 0.332312 B\n0.769963 0.155243 0.832312 B\n0.263913 0.473212 0.403294 B\n0.736087 0.526788 0.903294 B\n0.236087 0.973212 0.403294 B\n0.763913 0.026788 0.903294 B\n0.400545 0.552001 0.333220 B\n0.599455 0.447999 0.833220 B\n0.099455 0.052001 0.333220 B\n0.900545 0.947999 0.833220 B\n0.450586 0.464083 0.230778 B\n0.549414 0.535917 0.730778 B\n0.049414 0.964083 0.230778 B\n0.950586 0.035917 0.730778 B\n0.211298 0.476325 0.103380 B\n0.788702 0.523675 0.603380 B\n0.288702 0.976325 0.103380 B\n0.711298 0.023675 0.603380 B\n0.171443 0.716703 0.085291 B\n0.828557 0.283297 0.585291 B\n0.328557 0.216703 0.085291 B\n0.671443 0.783297 0.585291 B\n0.264452 0.607770 0.133142 B\n0.735548 0.392230 0.633142 B\n0.235548 0.107770 0.133142 B\n0.764452 0.892230 0.633142 B\n0.402001 0.604573 0.210232 B\n0.597999 0.395427 0.710232 B\n0.097999 0.104573 0.210232 B\n0.902001 0.895427 0.710232 B\n0.312409 0.385699 0.176985 B\n0.687591 0.614301 0.676985 B\n0.187591 0.885699 0.176985 B\n0.812409 0.114301 0.676985 B\n0.111298 0.587919 0.131553 B\n0.888702 0.412081 0.631553 B\n0.388702 0.087919 0.131553 B\n0.611298 0.912081 0.631553 B\n0.217788 0.371297 0.237759 H\n0.782212 0.628703 0.737759 H\n0.282212 0.871297 0.237759 H\n0.717788 0.128703 0.737759 H\n0.153184 0.474882 0.372728 H\n0.846816 0.525118 0.872728 H\n0.346816 0.974882 0.372728 H\n0.653184 0.025118 0.872728 H\n0.277787 0.568811 0.349584 H\n0.722213 0.431189 0.849584 H\n0.222213 0.068811 0.349584 H\n0.777787 0.931189 0.849584 H\n0.289873 0.708643 0.068456 H\n0.710127 0.291357 0.568456 H\n0.210127 0.208643 0.068456 H\n0.789873 0.791357 0.568456 H\n0.474130 0.680691 0.192687 H\n0.525870 0.319309 0.692687 H\n0.025870 0.180691 0.192687 H\n0.974130 0.819309 0.692687 H\n0.439532 0.481488 0.039458 H\n0.560468 0.518512 0.539458 H\n0.060468 0.981488 0.039458 H\n0.939532 0.018512 0.539458 H\n0.485342 0.379501 0.429937 H\n0.514658 0.620499 0.929937 H\n0.014658 0.879501 0.429937 H\n0.143721 0.435219 0.038860 H\n0.985342 0.120499 0.929937 H\n0.635856 0.709705 0.657835 H\n0.135856 0.790295 0.157835 H\n0.864144 0.209705 0.657835 H\n0.201428 0.267558 0.351776 H\n0.798572 0.732442 0.851776 H\n0.298572 0.767558 0.351776 H\n0.701428 0.232442 0.851776 H\n0.266505 0.480983 0.494591 H\n0.733495 0.519017 0.994591 H\n0.233495 0.980983 0.494591 H\n0.766505 0.019017 0.994591 H\n0.469832 0.598441 0.392361 H\n0.530168 0.401559 0.892361 H\n0.030168 0.098441 0.392361 H\n0.969832 0.901559 0.892361 H\n0.558550 0.431570 0.220397 H\n0.441450 0.568430 0.720397 H\n0.941450 0.931570 0.220397 H\n0.058550 0.068430 0.720397 H\n0.499176 0.923860 0.638823 H\n0.500824 0.076140 0.138823 H\n0.000824 0.423860 0.638823 H\n0.999176 0.576140 0.138823 H\n0.617370 0.699665 0.836102 H\n0.382630 0.300335 0.336102 H\n0.882630 0.199665 0.836102 H\n0.117370 0.800335 0.336102 H\n0.618257 0.754217 0.508788 H\n0.381743 0.245783 0.008788 H\n0.881743 0.254217 0.508788 H\n0.118257 0.745783 0.008788 H\n0.643721 0.064781 0.538860 H\n0.356279 0.935219 0.038860 H\n0.856279 0.564781 0.538860 H\n0.364144 0.290295 0.157835 H\n",
"nsites": 112,
"nelements": 2,
"elements": [
"B",
"H"
],
"chemical_system": "B-H",
"density": 0.5968890417241739,
"density_atomic": 0.06900319322065143,
"volume": 1623.1132904510334,
"volume_molar": 8.727336343324007,
"formula_full": "B48 H64",
"formula_reduced": "B3H4",
"formula_anonymous": "A3B4",
"energy": -539.99532993,
"energy_per_atom": -4.821386874375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -528.53932993,
"band_gap": 2.315,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:21.820000Z",
"spacegroup": 33
}
]
}