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{
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{
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{
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"structure_string": "Cs2 Rb1 Y1 Br6\n1.0\n0.000000 6.086126 6.086126\n6.086126 0.000000 6.086126\n6.086126 6.086126 0.000000\nCs Rb Y Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Y\n0.769941 0.230059 0.230059 Br\n0.230059 0.230059 0.769941 Br\n0.230059 0.769941 0.769941 Br\n0.230059 0.769941 0.230059 Br\n0.769941 0.230059 0.769941 Br\n0.769941 0.769941 0.230059 Br\n",
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{
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"structure_string": "Sm1 Er1 Ni2\n1.0\n1.872907 -5.155706 0.000000\n1.872907 5.155706 0.000000\n0.000000 0.000000 4.254374\nSm Er Ni\n1 1 2\ndirect\n0.858896 0.141104 0.500000 Sm\n0.137484 0.862516 0.000000 Er\n0.428632 0.571368 0.000000 Ni\n0.574988 0.425012 0.500000 Ni\n",
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{
"id": "mp-1046168",
"created_at": "2022-09-04T14:48:20.555052Z",
"structure_string": "Ca4 Ta4 Ni2 O16\n1.0\n3.167137 9.418144 0.000000\n-3.167137 9.418144 0.000000\n0.000000 0.143395 5.438349\nCa Ta Ni O\n4 4 2 16\ndirect\n0.881225 0.534654 0.257908 Ca\n0.465346 0.118775 0.242092 Ca\n0.118775 0.465346 0.742092 Ca\n0.534654 0.881225 0.757908 Ca\n0.039872 0.740333 0.250022 Ta\n0.259667 0.960128 0.249978 Ta\n0.960128 0.259667 0.749978 Ta\n0.740333 0.039872 0.750022 Ta\n0.633429 0.366571 0.250000 Ni\n0.366571 0.633429 0.750000 Ni\n0.057945 0.806213 0.586941 O\n0.193787 0.942055 0.913059 O\n0.942055 0.193787 0.413059 O\n0.806213 0.057945 0.086941 O\n0.302036 0.585323 0.082425 O\n0.414677 0.697964 0.417575 O\n0.697964 0.414677 0.917575 O\n0.585323 0.302036 0.582425 O\n0.882610 0.759009 0.989917 O\n0.240991 0.117390 0.510083 O\n0.470705 0.159125 0.839196 O\n0.840875 0.529295 0.660804 O\n0.529295 0.840875 0.160804 O\n0.159125 0.470705 0.339196 O\n0.759009 0.882610 0.489917 O\n0.117390 0.240991 0.010083 O\n",
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{
"id": "mp-1104279",
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"structure_string": "Tb6 Ga2 Co6\n1.0\n2.021147 -5.035573 0.000000\n2.021147 5.035573 0.000000\n0.000000 0.000000 13.032444\nTb Ga Co\n6 2 6\ndirect\n0.792158 0.207842 0.395415 Tb\n0.207842 0.792158 0.604585 Tb\n0.792158 0.207842 0.104585 Tb\n0.207842 0.792158 0.895415 Tb\n0.507046 0.492954 0.250000 Tb\n0.492954 0.507046 0.750000 Tb\n0.500000 0.500000 0.500000 Ga\n0.500000 0.500000 0.000000 Ga\n0.084500 0.915500 0.406569 Co\n0.915500 0.084500 0.593431 Co\n0.084500 0.915500 0.093431 Co\n0.915500 0.084500 0.906569 Co\n0.207638 0.792362 0.250000 Co\n0.792362 0.207638 0.750000 Co\n",
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{
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"structure_string": "Ba2 Nd2 Al3 B12 O27\n1.0\n2.337053 -4.047895 0.000000\n2.337053 4.047895 0.000000\n0.000000 0.000000 26.077089\nBa Nd Al B O\n2 2 3 12 27\ndirect\n0.000000 0.000000 0.149061 Ba\n0.000000 0.000000 0.850939 Ba\n0.000000 0.000000 0.300564 Nd\n0.000000 0.000000 0.699436 Nd\n0.373515 0.373515 0.500000 Al\n0.626485 0.000000 0.500000 Al\n0.000000 0.626485 0.500000 Al\n0.666667 0.333333 0.772612 B\n0.666667 0.333333 0.227388 B\n0.333333 0.666667 0.772612 B\n0.333333 0.666667 0.227388 B\n0.666667 0.333333 0.610942 B\n0.666667 0.333333 0.389058 B\n0.333333 0.666667 0.610942 B\n0.333333 0.666667 0.389058 B\n0.666667 0.333333 0.944311 B\n0.666667 0.333333 0.055689 B\n0.333333 0.666667 0.944311 B\n0.333333 0.666667 0.055689 B\n0.666667 0.333333 0.824420 O\n0.666667 0.333333 0.175580 O\n0.333333 0.666667 0.824420 O\n0.333333 0.666667 0.175580 O\n0.582972 0.582972 0.745871 O\n0.417028 0.000000 0.745871 O\n0.000000 0.417028 0.745871 O\n0.582972 0.582972 0.254129 O\n0.417028 0.000000 0.254129 O\n0.000000 0.417028 0.254129 O\n0.666667 0.333333 0.544671 O\n0.666667 0.333333 0.455329 O\n0.333333 0.666667 0.544671 O\n0.333333 0.666667 0.455329 O\n0.578304 0.578304 0.943297 O\n0.421696 0.000000 0.943297 O\n0.000000 0.421696 0.943297 O\n0.578304 0.578304 0.056703 O\n0.421696 0.000000 0.056703 O\n0.000000 0.421696 0.056703 O\n0.589024 0.589024 0.624635 O\n0.410976 0.000000 0.624635 O\n0.000000 0.410976 0.624635 O\n0.589024 0.589024 0.375365 O\n0.410976 0.000000 0.375365 O\n0.000000 0.410976 0.375365 O\n0.000000 0.000000 0.500000 O\n",
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{
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{
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"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.40359274,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:38.014000Z",
"spacegroup": 38
},
{
"id": "mp-1263648",
"created_at": "2022-09-04T14:48:18.962801Z",
"structure_string": "Al3 H36 C12 N3 F4\n1.0\n6.074714 -0.000195 -0.015334\n-0.032938 12.809011 12.873857\n-0.021682 0.001194 8.581381\nAl H C N F\n3 36 12 3 4\ndirect\n0.987486 0.998001 0.012944 Al\n0.988079 0.335411 0.007057 Al\n0.015828 0.666525 0.000880 Al\n0.255032 0.070410 0.253731 H\n0.254354 0.403628 0.252430 H\n0.254737 0.262957 0.465025 H\n0.253008 0.596449 0.462389 H\n0.255555 0.070024 0.534979 H\n0.252957 0.736939 0.251624 H\n0.255550 0.263230 0.745208 H\n0.254543 0.929754 0.463098 H\n0.254723 0.403980 0.535826 H\n0.253504 0.596735 0.745934 H\n0.253470 0.736509 0.536349 H\n0.254719 0.929291 0.747867 H\n0.465304 0.000451 0.253309 H\n0.463739 0.999443 0.747108 H\n0.464915 0.332949 0.254569 H\n0.463749 0.333815 0.745579 H\n0.464155 0.666703 0.253449 H\n0.464907 0.666617 0.745842 H\n0.536227 0.164008 0.254600 H\n0.536200 0.169284 0.746697 H\n0.537713 0.499253 0.250605 H\n0.537408 0.501959 0.746389 H\n0.537539 0.831505 0.251972 H\n0.537835 0.834050 0.748513 H\n0.748103 0.094196 0.463179 H\n0.746308 0.093481 0.254347 H\n0.746224 0.239871 0.534723 H\n0.748080 0.239095 0.745766 H\n0.745349 0.428045 0.251922 H\n0.747709 0.428866 0.461026 H\n0.744730 0.573001 0.746246 H\n0.745744 0.760168 0.254838 H\n0.744875 0.760394 0.465064 H\n0.745760 0.573200 0.535385 H\n0.745465 0.905298 0.536141 H\n0.747768 0.904499 0.747738 H\n0.357643 0.000107 0.356351 C\n0.357868 0.999549 0.643062 C\n0.357399 0.333288 0.356684 C\n0.357883 0.333706 0.641810 C\n0.357704 0.666645 0.642796 C\n0.356913 0.666694 0.355823 C\n0.643623 0.095220 0.357011 C\n0.643581 0.238081 0.642655 C\n0.643502 0.429789 0.354662 C\n0.643222 0.571370 0.642847 C\n0.643262 0.762038 0.356750 C\n0.643581 0.903540 0.644161 C\n0.501008 0.333985 0.498775 N\n0.501108 0.999322 0.500789 N\n0.499025 0.666700 0.499555 N\n0.160700 0.225685 0.160101 F\n0.160710 0.107562 0.837380 F\n0.831817 0.666772 0.841991 F\n0.830106 0.666619 0.156449 F\n",
"nsites": 58,
"nelements": 5,
"elements": [
"Al",
"H",
"C",
"N",
"F"
],
"chemical_system": "Al-C-F-H-N",
"density": 0.9435825723465965,
"density_atomic": 0.08687461282524378,
"volume": 667.6288746940639,
"volume_molar": 6.931991480772509,
"formula_full": "Al3 H36 C12 N3 F4",
"formula_reduced": "Al3H36C12N3F4",
"formula_anonymous": "A3B3C4D12E36",
"energy": -294.74376298,
"energy_per_atom": -5.081789016896551,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -292.89576298,
"band_gap": 0.0403999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.0001274,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:49.870000Z",
"spacegroup": 8
}
]
}