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{
"id": "mp-23077",
"created_at": "2022-09-04T14:43:49.952329Z",
"structure_string": "Cs2 U1 Cl6\n1.0\n3.821525 -6.619075 0.000000\n3.821525 6.619075 0.000000\n0.000000 0.000000 6.318897\nCs U Cl\n2 1 6\ndirect\n0.666667 0.333333 0.261982 Cs\n0.333333 0.666667 0.738018 Cs\n0.000000 0.000000 0.000000 U\n0.835070 0.164930 0.767361 Cl\n0.835070 0.670140 0.767361 Cl\n0.329860 0.164930 0.767361 Cl\n0.164930 0.835070 0.232639 Cl\n0.164930 0.329860 0.232639 Cl\n0.670140 0.835070 0.232639 Cl\n",
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{
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"structure_string": "Rb32 Sn8 S32\n1.0\n13.675386 0.000000 0.000000\n0.000000 13.675386 0.000000\n0.000000 0.000000 13.675386\nRb Sn S\n32 8 32\ndirect\n0.915924 0.863424 0.652607 Rb\n0.915924 0.136576 0.347393 Rb\n0.863424 0.652607 0.915924 Rb\n0.136576 0.652607 0.084076 Rb\n0.652607 0.915924 0.863424 Rb\n0.347393 0.084076 0.863424 Rb\n0.584076 0.847393 0.363424 Rb\n0.584076 0.152607 0.636576 Rb\n0.415924 0.847393 0.636576 Rb\n0.152607 0.636576 0.584076 Rb\n0.636576 0.415924 0.847393 Rb\n0.636576 0.584076 0.152607 Rb\n0.847393 0.363424 0.584076 Rb\n0.363424 0.584076 0.847393 Rb\n0.847393 0.636576 0.415924 Rb\n0.152607 0.363424 0.415924 Rb\n0.363424 0.415924 0.152607 Rb\n0.347393 0.915924 0.136576 Rb\n0.652607 0.084076 0.136576 Rb\n0.863424 0.347393 0.084076 Rb\n0.136576 0.347393 0.915924 Rb\n0.084076 0.136576 0.652607 Rb\n0.084076 0.863424 0.347393 Rb\n0.415924 0.152607 0.363424 Rb\n0.154048 0.154048 0.154048 Rb\n0.345952 0.654048 0.345952 Rb\n0.654048 0.345952 0.345952 Rb\n0.345952 0.345952 0.654048 Rb\n0.154048 0.845952 0.845952 Rb\n0.845952 0.845952 0.154048 Rb\n0.845952 0.154048 0.845952 Rb\n0.654048 0.654048 0.654048 Rb\n0.750000 0.000000 0.500000 Sn\n0.500000 0.750000 0.000000 Sn\n0.500000 0.250000 0.000000 Sn\n0.000000 0.500000 0.250000 Sn\n0.000000 0.500000 0.750000 Sn\n0.250000 0.000000 0.500000 Sn\n0.500000 0.500000 0.500000 Sn\n0.000000 0.000000 0.000000 Sn\n0.653467 0.901875 0.611747 S\n0.653467 0.098125 0.388253 S\n0.901875 0.611747 0.653467 S\n0.098125 0.611747 0.346533 S\n0.611747 0.653467 0.901875 S\n0.388253 0.346533 0.901875 S\n0.846533 0.888253 0.401875 S\n0.846533 0.111747 0.598125 S\n0.153467 0.888253 0.598125 S\n0.111747 0.598125 0.846533 S\n0.598125 0.153467 0.888253 S\n0.598125 0.846533 0.111747 S\n0.888253 0.401875 0.846533 S\n0.401875 0.846533 0.888253 S\n0.888253 0.598125 0.153467 S\n0.111747 0.401875 0.153467 S\n0.401875 0.153467 0.111747 S\n0.388253 0.653467 0.098125 S\n0.611747 0.346533 0.098125 S\n0.901875 0.388253 0.346533 S\n0.098125 0.388253 0.653467 S\n0.346533 0.098125 0.611747 S\n0.346533 0.901875 0.388253 S\n0.153467 0.111747 0.401875 S\n0.897867 0.897867 0.897867 S\n0.602133 0.397867 0.602133 S\n0.397867 0.602133 0.602133 S\n0.602133 0.602133 0.397867 S\n0.897867 0.102133 0.102133 S\n0.102133 0.102133 0.897867 S\n0.102133 0.897867 0.102133 S\n0.397867 0.397867 0.397867 S\n",
"nsites": 72,
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"elements": [
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"density": 3.058570482530988,
"density_atomic": 0.02815228924010955,
"volume": 2557.5184805013682,
"volume_molar": 21.391300397056323,
"formula_full": "Rb32 Sn8 S32",
"formula_reduced": "Rb4SnS4",
"formula_anonymous": "AB4C4",
"energy": -286.37308872,
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"updated_at": "2021-11-28T01:38:18.777000Z",
"spacegroup": 218
},
{
"id": "mp-982377",
"created_at": "2022-09-04T14:47:38.422334Z",
"structure_string": "Yb2 Nd6\n1.0\n3.705583 -6.418258 0.000000\n3.705583 6.418258 0.000000\n0.000000 0.000000 5.974138\nYb Nd\n2 6\ndirect\n0.333333 0.666667 0.750000 Yb\n0.666667 0.333333 0.250000 Yb\n0.164385 0.328770 0.250000 Nd\n0.671230 0.835615 0.250000 Nd\n0.164385 0.835615 0.250000 Nd\n0.835615 0.671230 0.750000 Nd\n0.328770 0.164385 0.750000 Nd\n0.835615 0.164385 0.750000 Nd\n",
"nsites": 8,
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"density": 7.079539754821169,
"density_atomic": 0.02815211479963046,
"volume": 284.17048086579314,
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"formula_full": "Yb2 Nd6",
"formula_reduced": "YbNd3",
"formula_anonymous": "AB3",
"energy": -31.09351138,
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"updated_at": "2021-11-28T01:38:16.410000Z",
"spacegroup": 194
},
{
"id": "mp-1206834",
"created_at": "2022-09-04T14:42:47.421767Z",
"structure_string": "Rb3 Au1 F6\n1.0\n-0.214070 1.218298 -7.255212\n-4.033698 -7.389481 0.667493\n-3.167082 6.585164 -0.869883\nRb Au F\n3 1 6\ndirect\n0.500000 0.000000 0.000000 Rb\n0.000000 0.500000 0.500000 Rb\n0.000000 0.000000 0.500000 Rb\n0.000000 0.000000 0.000000 Au\n0.790971 0.074265 0.269685 F\n0.209029 0.925735 0.730315 F\n0.784176 0.796749 0.668172 F\n0.215824 0.203251 0.331828 F\n0.044142 0.767467 0.982686 F\n0.955858 0.232533 0.017314 F\n",
"nsites": 10,
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"elements": [
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"F"
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"chemical_system": "Au-F-Rb",
"density": 2.652182016706541,
"density_atomic": 0.028151090142085774,
"volume": 355.2260303074387,
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"formula_full": "Rb3 Au1 F6",
"formula_reduced": "Rb3AuF6",
"formula_anonymous": "AB3C6",
"energy": -40.62757228,
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},
{
"id": "mp-574040",
"created_at": "2022-09-04T14:41:28.339768Z",
"structure_string": "K4 Sn2 Br12\n1.0\n7.680561 0.000000 0.000000\n0.000000 7.645546 0.000000\n0.000000 7.614726 10.888866\nK Sn Br\n4 2 12\ndirect\n0.537923 0.742523 0.250819 K\n0.962077 0.742523 0.750819 K\n0.037923 0.257477 0.249181 K\n0.462077 0.257477 0.749181 K\n0.000000 0.000000 0.000000 Sn\n0.500000 0.000000 0.500000 Sn\n0.495946 0.188731 0.259194 Br\n0.780025 0.224654 0.476416 Br\n0.995946 0.811269 0.240806 Br\n0.719975 0.224654 0.976416 Br\n0.219975 0.775346 0.523584 Br\n0.504054 0.811269 0.740806 Br\n0.702892 0.693271 0.528283 Br\n0.797108 0.693271 0.028283 Br\n0.004054 0.188731 0.759194 Br\n0.297108 0.306729 0.471717 Br\n0.280025 0.775346 0.023584 Br\n0.202892 0.306729 0.971717 Br\n",
"nsites": 18,
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"elements": [
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],
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"density": 3.5128048894524806,
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"formula_full": "K4 Sn2 Br12",
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{
"id": "mp-570548",
"created_at": "2022-09-04T14:39:18.629348Z",
"structure_string": "Na4 Pr16 I28 N8\n1.0\n11.237187 0.000000 0.000000\n0.000000 12.196213 0.000000\n0.000000 0.000000 14.515256\nNa Pr I N\n4 16 28 8\ndirect\n0.950212 0.754528 0.096818 Na\n0.450212 0.254528 0.403182 Na\n0.549788 0.754528 0.596818 Na\n0.049788 0.254528 0.903182 Na\n0.896163 0.557202 0.587139 Pr\n0.416837 0.820889 0.101393 Pr\n0.876352 0.080121 0.582242 Pr\n0.623648 0.080121 0.082242 Pr\n0.916837 0.320889 0.398607 Pr\n0.083163 0.820889 0.601393 Pr\n0.122975 0.314151 0.584790 Pr\n0.376352 0.580121 0.917758 Pr\n0.583163 0.320889 0.898607 Pr\n0.377025 0.314151 0.084790 Pr\n0.103837 0.057202 0.412861 Pr\n0.877025 0.814151 0.415210 Pr\n0.396163 0.057202 0.912861 Pr\n0.603837 0.557202 0.087139 Pr\n0.622975 0.814151 0.915210 Pr\n0.123648 0.580121 0.417758 Pr\n0.189616 0.788498 0.977592 I\n0.188311 0.292873 0.295511 I\n0.870869 0.093051 0.274645 I\n0.593948 0.330840 0.230734 I\n0.433871 0.034791 0.246031 I\n0.180730 0.113052 0.046595 I\n0.129131 0.593051 0.725355 I\n0.093948 0.830840 0.269266 I\n0.652066 0.958257 0.484530 I\n0.347934 0.458257 0.515470 I\n0.310384 0.788498 0.477592 I\n0.629131 0.093051 0.774645 I\n0.810384 0.288498 0.022408 I\n0.680730 0.613052 0.453405 I\n0.406052 0.830840 0.769266 I\n0.566129 0.534791 0.753969 I\n0.370869 0.593051 0.225355 I\n0.688311 0.792873 0.204489 I\n0.906052 0.330840 0.730734 I\n0.689616 0.288498 0.522408 I\n0.311689 0.292873 0.795511 I\n0.319270 0.113052 0.546595 I\n0.152066 0.458257 0.015470 I\n0.847934 0.958257 0.984530 I\n0.933871 0.534791 0.253969 I\n0.819270 0.613052 0.953405 I\n0.066129 0.034791 0.746031 I\n0.811689 0.792873 0.704489 I\n0.984688 0.943452 0.503115 N\n0.494522 0.192626 0.996755 N\n0.515312 0.943452 0.003115 N\n0.484688 0.443452 0.996885 N\n0.015312 0.443452 0.496885 N\n0.505478 0.692626 0.003245 N\n0.005478 0.192626 0.496755 N\n0.994522 0.692626 0.503245 N\n",
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"formula_full": "Na4 Pr16 I28 N8",
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"spacegroup": 33
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{
"id": "mp-540578",
"created_at": "2022-09-04T14:43:39.397982Z",
"structure_string": "Cs8 Zn4 Cl16\n1.0\n7.433432 0.000000 0.000000\n0.000000 9.986962 0.000000\n0.000000 0.000000 13.399083\nCs Zn Cl\n8 4 16\ndirect\n0.750000 0.138469 0.096215 Cs\n0.250000 0.861531 0.903785 Cs\n0.750000 0.638469 0.403785 Cs\n0.250000 0.361531 0.596215 Cs\n0.750000 0.485458 0.826222 Cs\n0.250000 0.514542 0.173778 Cs\n0.750000 0.985458 0.673778 Cs\n0.250000 0.014542 0.326222 Cs\n0.750000 0.733212 0.076913 Zn\n0.250000 0.266788 0.923087 Zn\n0.750000 0.233212 0.423087 Zn\n0.250000 0.766788 0.576913 Zn\n0.750000 0.505800 0.092163 Cl\n0.250000 0.494200 0.907837 Cl\n0.750000 0.005800 0.407837 Cl\n0.250000 0.994200 0.592163 Cl\n0.750000 0.815267 0.916939 Cl\n0.250000 0.184733 0.083061 Cl\n0.750000 0.315267 0.583061 Cl\n0.250000 0.684733 0.416939 Cl\n0.500662 0.820102 0.153431 Cl\n0.000662 0.179898 0.846569 Cl\n0.999338 0.320102 0.346569 Cl\n0.499338 0.679898 0.653431 Cl\n0.499338 0.179898 0.846569 Cl\n0.999338 0.820102 0.153431 Cl\n0.000662 0.679898 0.653431 Cl\n0.500662 0.320102 0.346569 Cl\n",
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"elements": [
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"formula_full": "Cs8 Zn4 Cl16",
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{
"id": "mp-999121",
"created_at": "2022-09-04T14:47:46.942727Z",
"structure_string": "Tb1 Tl1 Te2\n1.0\n8.340647 -2.231292 0.000000\n8.340647 2.231292 0.000000\n7.743731 0.000000 3.818335\nTb Tl Te\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Tb\n0.500000 0.500000 0.500000 Tl\n0.737846 0.737846 0.737846 Te\n0.262154 0.262154 0.262154 Te\n",
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{
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