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{
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{
"id": "mp-679951",
"created_at": "2022-09-04T14:48:12.830974Z",
"structure_string": "Ba68 Al12 O28\n1.0\n15.109082 0.001175 0.001590\n0.001175 15.109082 0.001590\n0.001962 0.001962 18.510514\nBa Al O\n68 12 28\ndirect\n0.750101 0.750101 0.149213 Ba\n0.884759 0.615373 0.985042 Ba\n0.115048 0.115048 0.514966 Ba\n0.528595 0.245956 0.292518 Ba\n0.971255 0.254451 0.292020 Ba\n0.471382 0.745718 0.208031 Ba\n0.069126 0.430639 0.410434 Ba\n0.528618 0.254282 0.791969 Ba\n0.569361 0.930874 0.589566 Ba\n0.754044 0.471405 0.707482 Ba\n0.069018 0.069018 0.910428 Ba\n0.115241 0.384627 0.014958 Ba\n0.745549 0.028745 0.707980 Ba\n0.245956 0.528595 0.292518 Ba\n0.384627 0.115241 0.014958 Ba\n0.897235 0.254906 0.090099 Ba\n0.486975 0.486975 0.691404 Ba\n0.987049 0.512693 0.808539 Ba\n0.745718 0.471382 0.208031 Ba\n0.631731 0.868315 0.372088 Ba\n0.754329 0.028517 0.207531 Ba\n0.471405 0.754044 0.707482 Ba\n0.615505 0.615505 0.485052 Ba\n0.430639 0.069126 0.410434 Ba\n0.012951 0.487307 0.191461 Ba\n0.868367 0.868367 0.871909 Ba\n0.028745 0.745549 0.707980 Ba\n0.102765 0.745094 0.909901 Ba\n0.749980 0.749980 0.649257 Ba\n0.397250 0.754949 0.909740 Ba\n0.131633 0.131633 0.128091 Ba\n0.615373 0.884759 0.985042 Ba\n0.755289 0.102562 0.409731 Ba\n0.631768 0.631768 0.872216 Ba\n0.368232 0.368232 0.127784 Ba\n0.745094 0.102765 0.909901 Ba\n0.930982 0.930982 0.089572 Ba\n0.131685 0.368269 0.627912 Ba\n0.254451 0.971255 0.292020 Ba\n0.102562 0.755289 0.409731 Ba\n0.602868 0.254589 0.590084 Ba\n0.512693 0.987049 0.808539 Ba\n0.245051 0.602750 0.090260 Ba\n0.897438 0.244711 0.590269 Ba\n0.254282 0.528618 0.791969 Ba\n0.244711 0.897438 0.590269 Ba\n0.868315 0.631731 0.372088 Ba\n0.384495 0.384495 0.514948 Ba\n0.028517 0.754329 0.207531 Ba\n0.250020 0.250020 0.350743 Ba\n0.368269 0.131685 0.627912 Ba\n0.513025 0.513025 0.308596 Ba\n0.971483 0.245671 0.792469 Ba\n0.254589 0.602868 0.590084 Ba\n0.884952 0.884952 0.485034 Ba\n0.987364 0.987364 0.308516 Ba\n0.254906 0.897235 0.090099 Ba\n0.012636 0.012636 0.691484 Ba\n0.745411 0.397132 0.409916 Ba\n0.569497 0.569497 0.089367 Ba\n0.397132 0.745411 0.409916 Ba\n0.754949 0.397250 0.909740 Ba\n0.430503 0.430503 0.910633 Ba\n0.487307 0.012951 0.191461 Ba\n0.249899 0.249899 0.850787 Ba\n0.930874 0.569361 0.589566 Ba\n0.602750 0.245051 0.090260 Ba\n0.245671 0.971483 0.792469 Ba\n0.335915 0.335915 0.696500 Al\n0.163980 0.163980 0.696550 Al\n0.835966 0.664025 0.803425 Al\n0.664025 0.835966 0.803425 Al\n0.335975 0.164034 0.196575 Al\n0.164034 0.335975 0.196575 Al\n0.664085 0.664085 0.303500 Al\n0.750035 0.250152 0.750000 Al\n0.250152 0.750035 0.750000 Al\n0.836020 0.836020 0.303450 Al\n0.249965 0.749848 0.250000 Al\n0.749848 0.249965 0.250000 Al\n0.797085 0.567488 0.849971 O\n0.250071 0.250071 0.198149 O\n0.203004 0.067446 0.650097 O\n0.297038 0.432482 0.649963 O\n0.067446 0.203004 0.650097 O\n0.634089 0.634089 0.213008 O\n0.567488 0.797085 0.849971 O\n0.703020 0.932512 0.849859 O\n0.567518 0.702962 0.350037 O\n0.134034 0.134034 0.787098 O\n0.796996 0.932554 0.349903 O\n0.432512 0.202915 0.150029 O\n0.067488 0.296980 0.150141 O\n0.134036 0.365873 0.287126 O\n0.202915 0.432512 0.150029 O\n0.865966 0.865966 0.212902 O\n0.365911 0.365911 0.786992 O\n0.249961 0.249961 0.698120 O\n0.634127 0.865964 0.712874 O\n0.750039 0.750039 0.301880 O\n0.296980 0.067488 0.150141 O\n0.432482 0.297038 0.649963 O\n0.932512 0.703020 0.849859 O\n0.932554 0.796996 0.349903 O\n0.865964 0.634127 0.712874 O\n0.365873 0.134036 0.287126 O\n0.749929 0.749929 0.801851 O\n0.702962 0.567518 0.350037 O\n",
"nsites": 108,
"nelements": 3,
"elements": [
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"Al",
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],
"chemical_system": "Al-Ba-O",
"density": 3.972880756365678,
"density_atomic": 0.025558133422241187,
"volume": 4225.66070126296,
"volume_molar": 23.562521802783202,
"formula_full": "Ba68 Al12 O28",
"formula_reduced": "Ba17Al3O7",
"formula_anonymous": "A3B7C17",
"energy": -471.09926494,
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"energy_uncorrected": -451.8632649400001,
"band_gap": 0.0036,
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"total_magnetization": 1.6411103,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:24.310000Z",
"spacegroup": 138
},
{
"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,
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"elements": [
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"Pb",
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],
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"density": 5.895621274928444,
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"volume": 4226.5461930074025,
"volume_molar": 15.908035064332942,
"formula_full": "Sb32 Pb40 S88",
"formula_reduced": "Sb4Pb5S11",
"formula_anonymous": "A4B5C11",
"energy": -750.54174579,
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"updated_at": "2021-11-28T01:36:35.016000Z",
"spacegroup": 14
},
{
"id": "mp-1206117",
"created_at": "2022-09-04T14:46:18.434880Z",
"structure_string": "K1 Yb3 O6\n1.0\n5.048430 -7.790620 0.000000\n5.048430 7.790620 0.000000\n0.000000 0.000000 53.752585\nK Yb O\n1 3 6\ndirect\n0.000000 0.000000 0.000000 K\n0.000000 0.000000 0.500000 Yb\n0.500000 0.000000 0.000000 Yb\n0.000000 0.500000 0.000000 Yb\n0.000000 0.000000 0.230975 O\n0.000000 0.000000 0.769025 O\n0.283322 0.997794 0.000000 O\n0.716678 0.002206 0.000000 O\n0.997794 0.283322 0.000000 O\n0.002206 0.716678 0.000000 O\n",
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"formula_full": "K1 Yb3 O6",
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"updated_at": "2021-11-28T01:37:27.159000Z",
"spacegroup": 65
},
{
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"id": "mp-684193",
"created_at": "2022-09-04T14:41:37.223675Z",
"structure_string": "Sm44 Br96\n1.0\n0.011656 0.000000 7.210090\n7.479555 0.000000 -0.012699\n0.000000 79.069974 0.000000\nSm Br\n44 96\ndirect\n0.457772 0.126326 0.973127 Sm\n0.957772 0.626326 0.526873 Sm\n0.542228 0.873674 0.026873 Sm\n0.042228 0.373674 0.473127 Sm\n0.463017 0.806449 0.933497 Sm\n0.963017 0.306449 0.566503 Sm\n0.536983 0.193551 0.066503 Sm\n0.036983 0.693551 0.433497 Sm\n0.492026 0.176545 0.886428 Sm\n0.992026 0.676545 0.613572 Sm\n0.507974 0.823455 0.113572 Sm\n0.007974 0.323455 0.386428 Sm\n0.042429 0.626623 0.973146 Sm\n0.542429 0.126623 0.526854 Sm\n0.957571 0.373377 0.026854 Sm\n0.457571 0.873377 0.473146 Sm\n0.036535 0.306241 0.933436 Sm\n0.536535 0.806241 0.566564 Sm\n0.963465 0.693759 0.066564 Sm\n0.463465 0.193759 0.433436 Sm\n0.007877 0.676341 0.886414 Sm\n0.507877 0.176341 0.613586 Sm\n0.992123 0.323659 0.113586 Sm\n0.492123 0.823659 0.386414 Sm\n0.466297 0.112157 0.797872 Sm\n0.966297 0.612157 0.702128 Sm\n0.533703 0.887843 0.202128 Sm\n0.033703 0.387843 0.297872 Sm\n0.474320 0.780026 0.843013 Sm\n0.974320 0.280026 0.656987 Sm\n0.525680 0.219974 0.156987 Sm\n0.025680 0.719974 0.343013 Sm\n0.032684 0.610973 0.797652 Sm\n0.532684 0.110973 0.702348 Sm\n0.967316 0.389027 0.202348 Sm\n0.467316 0.889027 0.297652 Sm\n0.026079 0.279231 0.842962 Sm\n0.526079 0.779231 0.657038 Sm\n0.973921 0.720769 0.157038 Sm\n0.473921 0.220769 0.342962 Sm\n0.999726 0.372179 0.750117 Sm\n0.499726 0.872179 0.749883 Sm\n0.000274 0.627821 0.249883 Sm\n0.500274 0.127821 0.250117 Sm\n0.277521 0.872867 0.996144 Br\n0.777521 0.372867 0.503856 Br\n0.722479 0.127133 0.003856 Br\n0.222479 0.627133 0.496144 Br\n0.692406 0.824887 0.963401 Br\n0.192406 0.324887 0.536599 Br\n0.307594 0.175113 0.036599 Br\n0.807594 0.675113 0.463401 Br\n0.146868 0.964890 0.952994 Br\n0.646868 0.464890 0.547006 Br\n0.853132 0.035110 0.047006 Br\n0.353132 0.535110 0.452994 Br\n0.667021 0.126651 0.921318 Br\n0.167021 0.626651 0.578682 Br\n0.332979 0.873349 0.078682 Br\n0.832979 0.373349 0.421318 Br\n0.194841 0.983020 0.908551 Br\n0.694841 0.483020 0.591449 Br\n0.805159 0.016980 0.091449 Br\n0.305159 0.516980 0.408551 Br\n0.616685 0.807065 0.884612 Br\n0.116685 0.307065 0.615388 Br\n0.383315 0.192935 0.115388 Br\n0.883315 0.692935 0.384612 Br\n0.222604 0.372642 0.996134 Br\n0.722604 0.872642 0.503866 Br\n0.777396 0.627358 0.003866 Br\n0.277396 0.127358 0.496134 Br\n0.807844 0.325377 0.963388 Br\n0.307844 0.825377 0.536612 Br\n0.192156 0.674623 0.036612 Br\n0.692156 0.174623 0.463388 Br\n0.352526 0.464336 0.952985 Br\n0.852526 0.964336 0.547015 Br\n0.647474 0.535664 0.047015 Br\n0.147474 0.035664 0.452985 Br\n0.832410 0.626747 0.921308 Br\n0.332410 0.126747 0.578692 Br\n0.167590 0.373253 0.078692 Br\n0.667590 0.873253 0.421308 Br\n0.304933 0.483154 0.908544 Br\n0.804933 0.983154 0.591456 Br\n0.695067 0.516846 0.091456 Br\n0.195067 0.016846 0.408544 Br\n0.883060 0.307043 0.884664 Br\n0.383060 0.807043 0.615336 Br\n0.116940 0.692957 0.115336 Br\n0.616940 0.192957 0.384664 Br\n0.216189 0.892768 0.776842 Br\n0.716189 0.392768 0.723158 Br\n0.783811 0.107232 0.223158 Br\n0.283811 0.607232 0.276842 Br\n0.677117 0.805338 0.810239 Br\n0.177117 0.305338 0.689761 Br\n0.322883 0.194662 0.189761 Br\n0.822883 0.694662 0.310239 Br\n0.170490 0.945589 0.820819 Br\n0.670490 0.445589 0.679181 Br\n0.829510 0.054411 0.179181 Br\n0.329510 0.554411 0.320819 Br\n0.644652 0.130939 0.850114 Br\n0.144652 0.630939 0.649886 Br\n0.355348 0.869061 0.149886 Br\n0.855348 0.369061 0.350114 Br\n0.192836 0.978794 0.864908 Br\n0.692836 0.478794 0.635092 Br\n0.807164 0.021206 0.135092 Br\n0.307164 0.521206 0.364908 Br\n0.728028 0.133733 0.767682 Br\n0.228028 0.633733 0.732318 Br\n0.271972 0.866267 0.232318 Br\n0.771972 0.366267 0.267682 Br\n0.284720 0.392405 0.776831 Br\n0.784720 0.892405 0.723169 Br\n0.715280 0.607595 0.223169 Br\n0.215280 0.107595 0.276831 Br\n0.822806 0.305041 0.810231 Br\n0.322806 0.805041 0.689769 Br\n0.177194 0.694959 0.189769 Br\n0.677194 0.194959 0.310231 Br\n0.329172 0.446273 0.820810 Br\n0.829172 0.946273 0.679190 Br\n0.670828 0.553727 0.179190 Br\n0.170828 0.053727 0.320810 Br\n0.855653 0.630628 0.850089 Br\n0.355653 0.130628 0.649911 Br\n0.144347 0.369372 0.149911 Br\n0.644347 0.869372 0.350089 Br\n0.306923 0.478719 0.864897 Br\n0.806923 0.978719 0.635103 Br\n0.693077 0.521281 0.135103 Br\n0.193077 0.021281 0.364897 Br\n0.770615 0.634424 0.767649 Br\n0.270615 0.134424 0.732351 Br\n0.229385 0.365576 0.232351 Br\n0.729385 0.865576 0.267649 Br\n",
"nsites": 140,
"nelements": 2,
"elements": [
"Sm",
"Br"
],
"chemical_system": "Br-Sm",
"density": 5.563517757131129,
"density_atomic": 0.03283211057566443,
"volume": 4264.118192382361,
"volume_molar": 18.3422285512881,
"formula_full": "Sm44 Br96",
"formula_reduced": "Sm11Br24",
"formula_anonymous": "A11B24",
"energy": -634.68025852,
"energy_per_atom": -4.533430418,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -583.41625852,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 35.9737808,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:29.830000Z",
"spacegroup": 60
}
]
}