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{
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{
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{
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"structure_string": "Ba4 Si10 N16\n1.0\n5.829237 0.000000 0.000000\n0.000000 7.023830 0.000000\n0.000000 0.000000 9.464158\nBa Si N\n4 10 16\ndirect\n0.500000 0.121036 0.131369 Ba\n0.000000 0.878964 0.631369 Ba\n0.500000 0.144440 0.500450 Ba\n0.000000 0.855560 0.000450 Ba\n0.500000 0.600309 0.603609 Si\n0.000000 0.399691 0.103609 Si\n0.500000 0.580752 0.039327 Si\n0.000000 0.419248 0.539327 Si\n0.500000 0.947500 0.822455 Si\n0.000000 0.052500 0.322455 Si\n0.750637 0.335715 0.820916 Si\n0.749363 0.664285 0.320916 Si\n0.249363 0.335715 0.820916 Si\n0.250637 0.664285 0.320916 Si\n0.500000 0.582070 0.229453 N\n0.000000 0.417930 0.729453 N\n0.500000 0.824338 0.664975 N\n0.000000 0.175662 0.164975 N\n0.500000 0.423749 0.735505 N\n0.000000 0.576251 0.235505 N\n0.746729 0.553983 0.493266 N\n0.753271 0.446017 0.993266 N\n0.253271 0.553983 0.493266 N\n0.246729 0.446017 0.993266 N\n0.738260 0.094446 0.830399 N\n0.761740 0.905554 0.330399 N\n0.261740 0.094446 0.830399 N\n0.238260 0.905554 0.330399 N\n0.000000 0.198407 0.470737 N\n0.500000 0.801593 0.970737 N\n",
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{
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"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.892921 0.000000 0.000000\n0.000000 8.525168 0.000000\n0.000000 0.046799 11.826481\nLi Mn Co O\n9 2 5 16\ndirect\n0.500000 0.743527 0.862167 Li\n0.500000 0.240174 0.620899 Li\n0.500000 0.764322 0.387793 Li\n0.000000 0.498030 0.992734 Li\n0.000000 0.002164 0.742860 Li\n0.000000 0.499200 0.501981 Li\n0.500000 0.258775 0.126845 Li\n0.000000 0.003224 0.257843 Li\n0.000000 0.999906 0.501346 Li\n0.000000 0.001796 0.997016 Mn\n0.500000 0.744639 0.127902 Mn\n0.000000 0.504055 0.742004 Co\n0.000000 0.496857 0.257879 Co\n0.500000 0.261157 0.874800 Co\n0.500000 0.775632 0.621042 Co\n0.500000 0.222216 0.376553 Co\n0.500000 0.002892 0.886339 O\n0.500000 0.497976 0.630086 O\n0.500000 0.010562 0.371660 O\n0.000000 0.735452 0.017548 O\n0.000000 0.254888 0.762035 O\n0.000000 0.747542 0.510797 O\n0.500000 0.516491 0.144561 O\n0.000000 0.253156 0.257766 O\n0.500000 0.497679 0.867063 O\n0.500000 0.987470 0.627447 O\n0.500000 0.498105 0.363057 O\n0.000000 0.256265 0.995677 O\n0.000000 0.741512 0.741781 O\n0.000000 0.250737 0.484905 O\n0.500000 0.977294 0.111139 O\n0.000000 0.756307 0.236478 O\n",
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{
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{
"id": "mp-1220983",
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"structure_string": "Na1 Mo2 P4 O14\n1.0\n4.976808 0.000000 0.000000\n-2.048864 6.840181 0.000000\n-0.365601 -0.355227 8.426092\nNa Mo P O\n1 2 4 14\ndirect\n0.595457 0.990447 0.026433 Na\n0.499689 0.000650 0.501136 Mo\n0.000229 0.500548 0.999570 Mo\n0.476863 0.368535 0.242929 P\n0.522742 0.630906 0.756678 P\n0.880397 0.757124 0.305795 P\n0.120089 0.241999 0.694817 P\n0.690450 0.895374 0.318292 O\n0.309611 0.104744 0.680268 O\n0.875148 0.192215 0.568465 O\n0.125015 0.807696 0.431601 O\n0.228686 0.442604 0.200875 O\n0.771325 0.557563 0.799024 O\n0.030671 0.244965 0.865330 O\n0.967343 0.755261 0.134620 O\n0.296974 0.458179 0.649803 O\n0.702546 0.541639 0.350420 O\n0.627057 0.320292 0.098413 O\n0.374400 0.679619 0.901920 O\n0.606657 0.805024 0.650649 O\n0.393552 0.194818 0.349263 O\n",
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{
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"structure_string": "Y2 Zn1 Os1\n1.0\n-5.686439 6.336626 9.193440\n5.686439 -6.336626 9.193440\n5.686439 6.336626 -9.193440\nY Zn Os\n2 1 1\ndirect\n0.000000 0.289611 0.289611 Y\n0.000000 0.710389 0.710389 Y\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 Os\n",
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{
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{
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"structure_string": "Li2 Ca2 H6\n1.0\n4.407127 -2.605566 0.000000\n4.407127 2.605566 0.000000\n2.866673 0.000000 4.241924\nLi Ca H\n2 2 6\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.250000 0.250000 0.250000 Ca\n0.750000 0.750000 0.750000 Ca\n0.698431 0.801569 0.250000 H\n0.250000 0.698431 0.801569 H\n0.801569 0.250000 0.698431 H\n0.750000 0.301569 0.198431 H\n0.198431 0.750000 0.301569 H\n0.301569 0.198431 0.750000 H\n",
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{
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"structure_string": "Dy3 Ga8 Ir3\n1.0\n-2.102116 4.944319 6.159752\n2.102116 -4.944319 6.159752\n2.102116 4.944319 -6.159752\nDy Ga Ir\n3 8 3\ndirect\n0.500000 0.500000 0.000000 Dy\n0.168068 0.168068 0.000000 Dy\n0.831932 0.831932 0.000000 Dy\n0.089305 0.374703 0.714602 Ga\n0.910695 0.625297 0.285398 Ga\n0.660102 0.374703 0.285398 Ga\n0.339898 0.625297 0.714602 Ga\n0.796439 0.167950 0.628489 Ga\n0.203561 0.832050 0.371511 Ga\n0.539461 0.167950 0.371511 Ga\n0.460539 0.832050 0.628489 Ga\n0.000000 0.500000 0.500000 Ir\n0.781208 0.000000 0.781208 Ir\n0.218792 0.000000 0.218792 Ir\n",
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{
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"structure_string": "Ba4 Si4 Pt4\n1.0\n6.716685 0.000000 0.000000\n0.000000 6.716685 0.000000\n0.000000 0.000000 6.716685\nBa Si Pt\n4 4 4\ndirect\n0.881907 0.881907 0.881907 Ba\n0.618093 0.118093 0.381907 Ba\n0.118093 0.381907 0.618093 Ba\n0.381907 0.618093 0.118093 Ba\n0.594802 0.594802 0.594802 Si\n0.905198 0.405198 0.094802 Si\n0.405198 0.094802 0.905198 Si\n0.094802 0.905198 0.405198 Si\n0.156056 0.156056 0.156056 Pt\n0.343944 0.843944 0.656056 Pt\n0.843944 0.656056 0.343944 Pt\n0.656056 0.343944 0.843944 Pt\n",
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"formula_reduced": "BaSiPt",
"formula_anonymous": "ABC",
"energy": -64.76366748999999,
"energy_per_atom": -5.396972290833332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -65.04766749,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000321,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:49.610000Z",
"spacegroup": 198
}
]
}