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{
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{
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{
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"structure_string": "Mn10 V8 O24\n1.0\n4.263483 4.400911 0.000000\n-4.263483 4.400911 0.000000\n0.000000 4.325145 13.186310\nMn V O\n10 8 24\ndirect\n0.296419 0.040253 0.416947 Mn\n0.626103 0.373897 0.750000 Mn\n0.959747 0.703581 0.083053 Mn\n0.040253 0.296419 0.916947 Mn\n0.373897 0.626103 0.250000 Mn\n0.703581 0.959747 0.583053 Mn\n0.833651 0.832171 0.833328 Mn\n0.166349 0.167829 0.166672 Mn\n0.832171 0.833651 0.333328 Mn\n0.167829 0.166349 0.666672 Mn\n0.500000 0.500000 0.500000 V\n0.332005 0.832839 0.834826 V\n0.667995 0.167161 0.165174 V\n0.000000 0.500000 0.500000 V\n0.500000 0.500000 0.000000 V\n0.500000 0.000000 0.000000 V\n0.832839 0.332005 0.334826 V\n0.167161 0.667995 0.665174 V\n0.951545 0.415099 0.655606 O\n0.279037 0.759875 0.990710 O\n0.619970 0.083638 0.323780 O\n0.401892 0.430966 0.656956 O\n0.721964 0.737465 0.995451 O\n0.067030 0.095778 0.327477 O\n0.240125 0.720963 0.509290 O\n0.584901 0.048455 0.844393 O\n0.916362 0.380030 0.176220 O\n0.262535 0.278036 0.504549 O\n0.569034 0.598108 0.843044 O\n0.904222 0.932970 0.172523 O\n0.380030 0.916362 0.676220 O\n0.720963 0.240125 0.009290 O\n0.048455 0.584901 0.344393 O\n0.932970 0.904222 0.672523 O\n0.278036 0.262535 0.004549 O\n0.598108 0.569034 0.343044 O\n0.083638 0.619970 0.823780 O\n0.415099 0.951545 0.155607 O\n0.759875 0.279037 0.490710 O\n0.095778 0.067030 0.827477 O\n0.430966 0.401892 0.156956 O\n0.737465 0.721964 0.495451 O\n",
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"structure_string": "Li8 Mn10 O24\n1.0\n4.120521 4.134980 0.000000\n-4.120521 4.134980 0.000000\n0.000000 4.066417 12.369996\nLi Mn O\n8 10 24\ndirect\n0.785574 0.540252 0.920332 Li\n0.540252 0.785574 0.420332 Li\n0.881306 0.118694 0.750000 Li\n0.118694 0.881306 0.250000 Li\n0.000000 0.000000 0.500000 Li\n0.214426 0.459748 0.079668 Li\n0.459748 0.214426 0.579668 Li\n0.000000 0.000000 0.000000 Li\n0.669049 0.666235 0.164932 Mn\n0.166758 0.669188 0.663685 Mn\n0.666235 0.669049 0.664932 Mn\n0.500000 0.000000 0.000000 Mn\n0.330812 0.833242 0.836315 Mn\n0.330951 0.333765 0.835068 Mn\n0.833242 0.330812 0.336315 Mn\n0.669188 0.166758 0.163685 Mn\n0.333765 0.330951 0.335068 Mn\n0.000000 0.500000 0.500000 Mn\n0.587961 0.557032 0.324157 O\n0.225876 0.725333 0.513502 O\n0.916724 0.875405 0.668841 O\n0.079041 0.552958 0.341483 O\n0.763319 0.725637 0.513571 O\n0.557032 0.587961 0.824157 O\n0.552958 0.079041 0.841483 O\n0.274363 0.236681 0.986429 O\n0.414202 0.883874 0.673790 O\n0.274667 0.774124 0.986498 O\n0.124595 0.083276 0.831159 O\n0.116126 0.585798 0.826210 O\n0.875405 0.916724 0.168841 O\n0.883874 0.414202 0.173790 O\n0.725333 0.225876 0.013502 O\n0.585798 0.116126 0.326210 O\n0.725637 0.763319 0.013571 O\n0.447042 0.920959 0.158517 O\n0.442968 0.412039 0.175843 O\n0.236681 0.274363 0.486429 O\n0.920959 0.447042 0.658517 O\n0.083276 0.124595 0.331159 O\n0.774124 0.274667 0.486498 O\n0.412039 0.442968 0.675843 O\n",
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{
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{
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{
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"created_at": "2022-09-04T14:41:24.099105Z",
"structure_string": "Ba10 Fe8 S22\n1.0\n7.304863 0.000000 0.000000\n0.000000 8.797062 0.000000\n0.000000 0.000000 15.965310\nBa Fe S\n10 8 22\ndirect\n0.025389 0.251523 0.500000 Ba\n0.021490 0.370246 0.803194 Ba\n0.978510 0.870246 0.696806 Ba\n0.021490 0.370246 0.196806 Ba\n0.531157 0.490441 0.672627 Ba\n0.974611 0.751523 0.000000 Ba\n0.531157 0.490441 0.327373 Ba\n0.978510 0.870246 0.303194 Ba\n0.468843 0.990441 0.172627 Ba\n0.468843 0.990441 0.827373 Ba\n0.054163 0.637245 0.500000 Fe\n0.945837 0.137245 0.000000 Fe\n0.482126 0.596187 0.112029 Fe\n0.517874 0.096187 0.387971 Fe\n0.517874 0.096187 0.612029 Fe\n0.622941 0.303180 0.000000 Fe\n0.377059 0.803180 0.500000 Fe\n0.482126 0.596187 0.887971 Fe\n0.743412 0.166819 0.696498 S\n0.058914 0.041538 0.118392 S\n0.582243 0.239663 0.500000 S\n0.743412 0.166819 0.303502 S\n0.742175 0.676716 0.170836 S\n0.256588 0.666819 0.803502 S\n0.089765 0.891625 0.500000 S\n0.468485 0.341465 0.118222 S\n0.654870 0.056841 0.000000 S\n0.531515 0.841465 0.618222 S\n0.941086 0.541538 0.381608 S\n0.257825 0.176716 0.329164 S\n0.257825 0.176716 0.670836 S\n0.345130 0.556841 0.500000 S\n0.910235 0.391625 0.000000 S\n0.256588 0.666819 0.196498 S\n0.742175 0.676716 0.829164 S\n0.941086 0.541538 0.618392 S\n0.058914 0.041538 0.881608 S\n0.531515 0.841465 0.381778 S\n0.417757 0.739663 0.000000 S\n0.468485 0.341465 0.881778 S\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Ba",
"Fe",
"S"
],
"chemical_system": "Ba-Fe-S",
"density": 4.0875446331829846,
"density_atomic": 0.038988175068806766,
"volume": 1025.9520977682992,
"volume_molar": 15.446069864444947,
"formula_full": "Ba10 Fe8 S22",
"formula_reduced": "Ba5Fe4S11",
"formula_anonymous": "A4B5C11",
"energy": -236.73381627,
"energy_per_atom": -5.91834540675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -225.66781627,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 31.9493074,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:18.165000Z",
"spacegroup": 31
},
{
"id": "mp-638022",
"created_at": "2022-09-04T14:44:26.584700Z",
"structure_string": "Sb32 Pb40 S88\n1.0\n23.850824 0.000000 0.000000\n0.000000 8.161898 0.000000\n0.000000 4.000721 21.711562\nSb Pb S\n32 40 88\ndirect\n0.731439 0.656439 0.438350 Sb\n0.231439 0.843561 0.061650 Sb\n0.620356 0.620633 0.015138 Sb\n0.062269 0.362100 0.969114 Sb\n0.716231 0.566051 0.613364 Sb\n0.043821 0.482969 0.790428 Sb\n0.604641 0.944400 0.375961 Sb\n0.104641 0.555600 0.124039 Sb\n0.120356 0.879367 0.484862 Sb\n0.879644 0.120633 0.515138 Sb\n0.465321 0.481134 0.281723 Sb\n0.937731 0.637900 0.030886 Sb\n0.965321 0.018866 0.218277 Sb\n0.534679 0.518866 0.718277 Sb\n0.562269 0.137900 0.530886 Sb\n0.437731 0.862100 0.469114 Sb\n0.456179 0.982969 0.290428 Sb\n0.309527 0.937645 0.369538 Sb\n0.956179 0.517031 0.209572 Sb\n0.809527 0.562355 0.130462 Sb\n0.190473 0.437645 0.869538 Sb\n0.690473 0.062355 0.630462 Sb\n0.768561 0.156439 0.938350 Sb\n0.543821 0.017031 0.709572 Sb\n0.268561 0.343561 0.561650 Sb\n0.395359 0.055600 0.624039 Sb\n0.034679 0.981134 0.781723 Sb\n0.283769 0.433949 0.386636 Sb\n0.783769 0.066051 0.113364 Sb\n0.379644 0.379367 0.984862 Sb\n0.895359 0.444400 0.875961 Sb\n0.216231 0.933949 0.886636 Sb\n0.839782 0.281779 0.691827 Pb\n0.069595 0.897210 0.953010 Pb\n0.677519 0.730187 0.791308 Pb\n0.930405 0.102790 0.046990 Pb\n0.838646 0.774108 0.693530 Pb\n0.661354 0.274108 0.193530 Pb\n0.569595 0.602790 0.546990 Pb\n0.500231 0.179539 0.877181 Pb\n0.094935 0.072144 0.131073 Pb\n0.233020 0.356659 0.040379 Pb\n0.161354 0.225892 0.306470 Pb\n0.266980 0.856659 0.540379 Pb\n0.322481 0.269813 0.208692 Pb\n0.999840 0.186947 0.388702 Pb\n0.499769 0.820461 0.122819 Pb\n0.160218 0.718221 0.308173 Pb\n0.999769 0.679539 0.377181 Pb\n0.430405 0.397210 0.453010 Pb\n0.766980 0.643341 0.959621 Pb\n0.000231 0.320461 0.622819 Pb\n0.339782 0.218221 0.808173 Pb\n0.674965 0.226728 0.795058 Pb\n0.338646 0.725892 0.806470 Pb\n0.500160 0.686947 0.888702 Pb\n0.365024 0.881801 0.985975 Pb\n0.594935 0.427856 0.368927 Pb\n0.822481 0.230187 0.291308 Pb\n0.177519 0.769813 0.708692 Pb\n0.865024 0.618199 0.514025 Pb\n0.634976 0.118199 0.014025 Pb\n0.660218 0.781779 0.191827 Pb\n0.174965 0.273272 0.704942 Pb\n0.825035 0.726728 0.295058 Pb\n0.325035 0.773272 0.204942 Pb\n0.905065 0.927856 0.868927 Pb\n0.000160 0.813053 0.611298 Pb\n0.499840 0.313053 0.111298 Pb\n0.733020 0.143341 0.459621 Pb\n0.405065 0.572144 0.631073 Pb\n0.134976 0.381801 0.485975 Pb\n0.914643 0.555508 0.631940 S\n0.444321 0.141479 0.014073 S\n0.633917 0.370406 0.488938 S\n0.911841 0.972501 0.314406 S\n0.908314 0.064848 0.626150 S\n0.251181 0.483428 0.278264 S\n0.973251 0.757323 0.754737 S\n0.280224 0.689364 0.919129 S\n0.588159 0.472501 0.814406 S\n0.328564 0.286459 0.656187 S\n0.375002 0.734472 0.332728 S\n0.472862 0.267601 0.748383 S\n0.439407 0.601806 0.011278 S\n0.408314 0.435152 0.873850 S\n0.249471 0.987978 0.276790 S\n0.527138 0.732399 0.251617 S\n0.751181 0.016572 0.221736 S\n0.793209 0.447020 0.402179 S\n0.375255 0.185093 0.326918 S\n0.750529 0.012022 0.723210 S\n0.473251 0.742677 0.745263 S\n0.780224 0.810636 0.580871 S\n0.972862 0.232399 0.751617 S\n0.987164 0.171642 0.935007 S\n0.055679 0.641479 0.514073 S\n0.171436 0.786459 0.156187 S\n0.327274 0.813886 0.654346 S\n0.875255 0.314907 0.173082 S\n0.719776 0.310636 0.080871 S\n0.480945 0.851691 0.571372 S\n0.091686 0.935152 0.373850 S\n0.671436 0.713541 0.343813 S\n0.828564 0.213541 0.843813 S\n0.295383 0.605992 0.094326 S\n0.672726 0.186114 0.345654 S\n0.584300 0.969773 0.813427 S\n0.085357 0.444492 0.368060 S\n0.411841 0.527499 0.185594 S\n0.980945 0.648309 0.928628 S\n0.124998 0.234472 0.832728 S\n0.749471 0.512022 0.223210 S\n0.206791 0.552980 0.597821 S\n0.084300 0.530227 0.686573 S\n0.276602 0.156331 0.916783 S\n0.866083 0.870406 0.988938 S\n0.414643 0.944492 0.868060 S\n0.939407 0.898194 0.488722 S\n0.223398 0.656331 0.416783 S\n0.723398 0.843669 0.083217 S\n0.248819 0.983428 0.778264 S\n0.133917 0.129594 0.011062 S\n0.293209 0.052980 0.097821 S\n0.915700 0.469773 0.313427 S\n0.860577 0.389407 0.982163 S\n0.012836 0.828358 0.064993 S\n0.026749 0.242677 0.245263 S\n0.219776 0.189364 0.419129 S\n0.415700 0.030227 0.186573 S\n0.519055 0.148309 0.428628 S\n0.366083 0.629594 0.511062 S\n0.487164 0.328358 0.564993 S\n0.360577 0.110593 0.517837 S\n0.624998 0.265528 0.667272 S\n0.512836 0.671642 0.435007 S\n0.250529 0.487978 0.776790 S\n0.776602 0.343669 0.583217 S\n0.875002 0.765528 0.167272 S\n0.555679 0.858521 0.985927 S\n0.827274 0.686114 0.845654 S\n0.560593 0.398194 0.988722 S\n0.019055 0.351691 0.071372 S\n0.172726 0.313886 0.154346 S\n0.639423 0.889407 0.482163 S\n0.706791 0.947020 0.902179 S\n0.204617 0.105992 0.594326 S\n0.526749 0.257323 0.254737 S\n0.624745 0.814907 0.673082 S\n0.944321 0.358521 0.485927 S\n0.027138 0.767601 0.248383 S\n0.704617 0.394008 0.905674 S\n0.795383 0.894008 0.405674 S\n0.585357 0.055508 0.131940 S\n0.088159 0.027499 0.685594 S\n0.124745 0.685093 0.826918 S\n0.060593 0.101806 0.511278 S\n0.748819 0.516572 0.721736 S\n0.591686 0.564848 0.126150 S\n0.139423 0.610593 0.017837 S\n",
"nsites": 160,
"nelements": 3,
"elements": [
"Sb",
"Pb",
"S"
],
"chemical_system": "Pb-S-Sb",
"density": 5.895621274928444,
"density_atomic": 0.03785596860734932,
"volume": 4226.5461930074025,
"volume_molar": 15.908035064332942,
"formula_full": "Sb32 Pb40 S88",
"formula_reduced": "Sb4Pb5S11",
"formula_anonymous": "A4B5C11",
"energy": -750.54174579,
"energy_per_atom": -4.6908859111875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -706.27774579,
"band_gap": 1.3758,
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"is_magnetic": false,
"total_magnetization": 0.000352,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:35.016000Z",
"spacegroup": 14
}
]
}