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{
"id": "mp-1079194",
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{
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"structure_string": "Yb56 Al4 Sb44\n1.0\n-8.357513 8.357513 11.103923\n8.357513 -8.357513 11.103923\n8.357513 8.357513 -11.103923\nYb Al Sb\n56 4 44\ndirect\n0.003258 0.722068 0.633415 Yb\n0.503258 0.869843 0.281190 Yb\n0.972068 0.753258 0.133415 Yb\n0.472068 0.338653 0.218810 Yb\n0.746742 0.527932 0.866585 Yb\n0.246742 0.380157 0.218810 Yb\n0.777932 0.496742 0.366585 Yb\n0.277932 0.911347 0.281190 Yb\n0.588653 0.222068 0.718810 Yb\n0.088653 0.369843 0.366585 Yb\n0.119843 0.253258 0.781190 Yb\n0.619843 0.838653 0.866585 Yb\n0.161347 0.027932 0.781190 Yb\n0.661347 0.880157 0.133415 Yb\n0.630157 0.996742 0.718810 Yb\n0.130157 0.411347 0.633415 Yb\n0.848409 0.743545 0.850309 Yb\n0.348409 0.498100 0.104864 Yb\n0.993545 0.598409 0.350309 Yb\n0.493545 0.143236 0.395136 Yb\n0.901591 0.506455 0.649691 Yb\n0.401591 0.751900 0.395136 Yb\n0.756455 0.651591 0.149691 Yb\n0.256455 0.106764 0.104864 Yb\n0.393236 0.243545 0.895136 Yb\n0.893236 0.998100 0.149691 Yb\n0.748100 0.098409 0.604864 Yb\n0.248100 0.643236 0.649691 Yb\n0.356764 0.006455 0.604864 Yb\n0.856764 0.251900 0.350309 Yb\n0.001900 0.151591 0.895136 Yb\n0.501900 0.606764 0.850309 Yb\n0.978196 0.375000 0.103196 Yb\n0.478196 0.375000 0.603196 Yb\n0.625000 0.728196 0.603196 Yb\n0.125000 0.521804 0.896804 Yb\n0.771804 0.875000 0.396804 Yb\n0.271804 0.875000 0.896804 Yb\n0.625000 0.228196 0.103196 Yb\n0.125000 0.021804 0.396804 Yb\n0.212325 0.192244 0.340216 Yb\n0.712325 0.372109 0.020081 Yb\n0.442244 0.962325 0.840216 Yb\n0.942244 0.102028 0.479919 Yb\n0.537675 0.057756 0.159784 Yb\n0.037675 0.877891 0.479919 Yb\n0.307756 0.287675 0.659784 Yb\n0.807756 0.147972 0.020081 Yb\n0.352028 0.692244 0.979919 Yb\n0.852028 0.872109 0.659784 Yb\n0.622109 0.462325 0.520081 Yb\n0.122109 0.602028 0.159784 Yb\n0.397972 0.557756 0.520081 Yb\n0.897972 0.377891 0.840216 Yb\n0.127891 0.787675 0.979919 Yb\n0.627891 0.647972 0.340216 Yb\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.000000 Al\n0.250000 0.750000 0.500000 Al\n0.750000 0.250000 0.500000 Al\n0.885136 0.885136 0.270272 Sb\n0.385136 0.114864 0.000000 Sb\n0.135136 0.635136 0.770272 Sb\n0.635136 0.864864 0.500000 Sb\n0.864864 0.364864 0.229728 Sb\n0.364864 0.135136 0.500000 Sb\n0.614864 0.614864 0.729728 Sb\n0.114864 0.385136 0.000000 Sb\n0.069108 0.925558 0.865993 Sb\n0.569108 0.703115 0.143550 Sb\n0.175558 0.819108 0.365993 Sb\n0.675558 0.309565 0.356450 Sb\n0.680892 0.324442 0.634007 Sb\n0.180892 0.546885 0.356450 Sb\n0.574442 0.430892 0.134007 Sb\n0.074442 0.940435 0.143550 Sb\n0.559565 0.425558 0.856450 Sb\n0.059565 0.203115 0.134007 Sb\n0.953115 0.319108 0.643550 Sb\n0.453115 0.809565 0.634007 Sb\n0.190435 0.824442 0.643550 Sb\n0.690435 0.046885 0.365993 Sb\n0.796885 0.930892 0.856450 Sb\n0.296885 0.440435 0.865993 Sb\n0.791642 0.645782 0.593063 Sb\n0.291642 0.698579 0.145860 Sb\n0.895782 0.541642 0.093063 Sb\n0.395782 0.302719 0.354140 Sb\n0.958358 0.604218 0.906937 Sb\n0.458358 0.551421 0.354140 Sb\n0.854218 0.708358 0.406937 Sb\n0.354218 0.947281 0.145860 Sb\n0.552719 0.145782 0.854140 Sb\n0.052719 0.198579 0.406937 Sb\n0.948579 0.041642 0.645860 Sb\n0.448579 0.802719 0.906937 Sb\n0.197281 0.104218 0.645860 Sb\n0.697281 0.051421 0.093063 Sb\n0.801421 0.208358 0.854140 Sb\n0.301421 0.447281 0.593063 Sb\n0.750000 0.750000 0.000000 Sb\n0.250000 0.250000 0.000000 Sb\n0.000000 0.500000 0.500000 Sb\n0.500000 0.000000 0.500000 Sb\n",
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"volume": 3102.348300590975,
"volume_molar": 17.964209762216964,
"formula_full": "Yb56 Al4 Sb44",
"formula_reduced": "Yb14AlSb11",
"formula_anonymous": "AB11C14",
"energy": -393.9991877,
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"updated_at": "2021-11-28T01:36:49.467000Z",
"spacegroup": 142
},
{
"id": "mp-1110779",
"created_at": "2022-09-04T14:45:07.719671Z",
"structure_string": "K2 Rb1 Nd1 Br6\n1.0\n0.000000 6.137419 6.137419\n6.137419 0.000000 6.137419\n6.137419 6.137419 0.000000\nK Rb Nd Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Nd\n0.765252 0.234748 0.234748 Br\n0.234748 0.234748 0.765252 Br\n0.234748 0.765252 0.765252 Br\n0.234748 0.765252 0.234748 Br\n0.765252 0.234748 0.765252 Br\n0.765252 0.765252 0.234748 Br\n",
"nsites": 10,
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"elements": [
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],
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"density": 2.8276053970075075,
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"volume": 462.36751737192037,
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"formula_full": "K2 Rb1 Nd1 Br6",
"formula_reduced": "K2RbNdBr6",
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"energy": -38.34958388,
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},
{
"id": "mp-1190996",
"created_at": "2022-09-04T14:45:04.580956Z",
"structure_string": "Cs2 Gd4 Cu6 Se10\n1.0\n2.082676 -7.373136 0.000000\n2.082676 7.373136 0.000000\n0.000000 0.000000 17.568869\nCs Gd Cu Se\n2 4 6 10\ndirect\n0.561090 0.438910 0.250000 Cs\n0.438910 0.561090 0.750000 Cs\n0.692194 0.307806 0.908655 Gd\n0.307806 0.692194 0.091345 Gd\n0.692194 0.307806 0.591345 Gd\n0.307806 0.692194 0.408655 Gd\n0.841573 0.158427 0.250000 Cu\n0.158427 0.841573 0.750000 Cu\n0.916437 0.083563 0.968427 Cu\n0.083563 0.916437 0.031573 Cu\n0.916437 0.083563 0.531573 Cu\n0.083563 0.916437 0.468427 Cu\n0.939814 0.060186 0.388839 Se\n0.060186 0.939814 0.611161 Se\n0.939814 0.060186 0.111161 Se\n0.060186 0.939814 0.888839 Se\n0.263526 0.736474 0.250000 Se\n0.736474 0.263526 0.750000 Se\n0.667200 0.332800 0.430156 Se\n0.332800 0.667200 0.569844 Se\n0.667200 0.332800 0.069844 Se\n0.332800 0.667200 0.930156 Se\n",
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"spacegroup": 63
},
{
"id": "mp-757376",
"created_at": "2022-09-04T14:45:07.691657Z",
"structure_string": "K2 Al22 O34\n1.0\n2.837528 -4.886808 0.000000\n2.837528 4.886808 0.000000\n0.000000 0.000000 22.955696\nK Al O\n2 22 34\ndirect\n0.394834 0.605166 0.250000 K\n0.605166 0.394834 0.750000 K\n0.832916 0.670389 0.106362 Al\n0.832916 0.670389 0.393638 Al\n0.165269 0.834731 0.525334 Al\n0.167444 0.832556 0.674758 Al\n0.500000 0.500000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.167444 0.832556 0.825242 Al\n0.165269 0.834731 0.974666 Al\n0.329041 0.670959 0.104314 Al\n0.329041 0.670959 0.395686 Al\n0.329611 0.167084 0.106362 Al\n0.329611 0.167084 0.393638 Al\n0.670389 0.832916 0.893638 Al\n0.670389 0.832916 0.606362 Al\n0.670959 0.329041 0.895686 Al\n0.832556 0.167444 0.174758 Al\n0.834731 0.165269 0.025334 Al\n0.832556 0.167444 0.325242 Al\n0.834731 0.165269 0.474666 Al\n0.670959 0.329041 0.604314 Al\n0.167084 0.329611 0.606362 Al\n0.167084 0.329611 0.893638 Al\n0.810159 0.654652 0.549080 O\n0.810159 0.654652 0.950920 O\n0.001275 0.506815 0.355600 O\n0.001275 0.506815 0.144400 O\n0.163029 0.836971 0.750000 O\n0.341940 0.658060 0.950050 O\n0.496794 0.503206 0.140778 O\n0.503206 0.496794 0.859222 O\n0.503206 0.496794 0.640778 O\n0.496794 0.503206 0.359222 O\n0.164313 0.835687 0.054565 O\n0.164313 0.835687 0.445435 O\n0.341940 0.658060 0.549950 O\n0.997216 0.002784 0.143118 O\n0.997216 0.002784 0.356882 O\n0.654652 0.810159 0.049080 O\n0.654652 0.810159 0.450920 O\n0.493185 0.998725 0.144400 O\n0.493185 0.998725 0.355600 O\n0.506815 0.001275 0.644400 O\n0.506815 0.001275 0.855600 O\n0.345348 0.189841 0.549080 O\n0.345348 0.189841 0.950920 O\n0.002784 0.997216 0.856882 O\n0.835687 0.164313 0.945435 O\n0.658060 0.341940 0.049950 O\n0.658060 0.341940 0.450050 O\n0.002784 0.997216 0.643118 O\n0.835687 0.164313 0.554565 O\n0.836971 0.163029 0.250000 O\n0.998725 0.493185 0.644400 O\n0.998725 0.493185 0.855600 O\n0.189841 0.345348 0.049080 O\n0.189841 0.345348 0.450920 O\n",
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"formula_full": "K2 Al22 O34",
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},
{
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"structure_string": "Sn8 O16\n1.0\n3.224565 0.000000 0.000000\n0.000000 9.334676 0.000000\n0.000000 0.000000 11.353550\nSn O\n8 16\ndirect\n0.750000 0.912637 0.102699 Sn\n0.250000 0.587363 0.602699 Sn\n0.750000 0.412637 0.397301 Sn\n0.250000 0.087363 0.897301 Sn\n0.250000 0.052428 0.383020 Sn\n0.750000 0.947572 0.616980 Sn\n0.250000 0.552428 0.116980 Sn\n0.750000 0.447572 0.883020 Sn\n0.750000 0.420990 0.071247 O\n0.250000 0.579010 0.928753 O\n0.750000 0.920990 0.428753 O\n0.250000 0.079010 0.571247 O\n0.750000 0.533557 0.713889 O\n0.250000 0.466443 0.286111 O\n0.750000 0.033557 0.786111 O\n0.250000 0.966443 0.213889 O\n0.750000 0.115689 0.013064 O\n0.250000 0.884311 0.986936 O\n0.750000 0.615689 0.486936 O\n0.250000 0.384311 0.513064 O\n0.250000 0.304554 0.852195 O\n0.750000 0.695446 0.147805 O\n0.750000 0.195446 0.352195 O\n0.250000 0.804554 0.647805 O\n",
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{
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"structure_string": "Li8 Mn8 F28\n1.0\n7.435761 0.000000 0.000000\n0.000000 7.898252 0.000000\n0.000000 0.000000 11.056717\nLi Mn F\n8 8 28\ndirect\n0.822760 0.070002 0.762541 Li\n0.839235 0.946982 0.525232 Li\n0.160765 0.446982 0.974768 Li\n0.177240 0.570002 0.737459 Li\n0.322760 0.429998 0.237459 Li\n0.339235 0.553018 0.474768 Li\n0.660765 0.053018 0.025232 Li\n0.677240 0.929998 0.262541 Li\n0.864825 0.368238 0.203600 Mn\n0.898645 0.399627 0.551570 Mn\n0.101355 0.899627 0.948430 Mn\n0.135175 0.868238 0.296400 Mn\n0.364825 0.131762 0.796400 Mn\n0.398645 0.100373 0.448430 Mn\n0.601355 0.600373 0.051570 Mn\n0.635175 0.631762 0.703600 Mn\n0.851500 0.455205 0.041926 F\n0.767009 0.852584 0.680204 F\n0.846042 0.501414 0.729533 F\n0.870513 0.159901 0.604556 F\n0.869031 0.025382 0.932374 F\n0.896690 0.811238 0.330758 F\n0.907882 0.348760 0.370334 F\n0.092118 0.848760 0.129666 F\n0.103310 0.311238 0.169242 F\n0.130969 0.525382 0.567626 F\n0.129487 0.659901 0.895444 F\n0.153958 0.001414 0.770467 F\n0.232991 0.352584 0.819796 F\n0.148500 0.955205 0.458074 F\n0.351500 0.044795 0.958074 F\n0.267009 0.647416 0.319796 F\n0.346042 0.998586 0.270467 F\n0.370513 0.340099 0.395444 F\n0.369031 0.474618 0.067626 F\n0.396690 0.688762 0.669242 F\n0.407882 0.151240 0.629666 F\n0.592118 0.651240 0.870334 F\n0.603310 0.188762 0.830758 F\n0.630969 0.974618 0.432374 F\n0.629487 0.840099 0.104556 F\n0.653958 0.498586 0.229533 F\n0.732991 0.147416 0.180204 F\n0.648500 0.544795 0.541926 F\n",
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{
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}