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{
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{
"id": "mp-1094776",
"created_at": "2022-09-04T14:44:03.060530Z",
"structure_string": "Mg4 Cd2\n1.0\n1.599051 5.796865 0.000000\n-1.599051 5.796865 0.000000\n0.000000 1.919145 7.129689\nMg Cd\n4 2\ndirect\n0.808924 0.808924 0.636544 Mg\n0.137951 0.137951 0.972697 Mg\n0.862049 0.862049 0.027303 Mg\n0.191076 0.191076 0.363456 Mg\n0.529022 0.529022 0.696111 Cd\n0.470978 0.470978 0.303889 Cd\n",
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{
"id": "mp-1213859",
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"structure_string": "Cs6 P6 H2 O18\n1.0\n8.047723 0.000000 0.000000\n0.732835 8.284606 0.000000\n0.848819 3.851888 9.969989\nCs P H O\n6 6 2 18\ndirect\n0.629885 0.293167 0.369305 Cs\n0.370115 0.706833 0.630695 Cs\n0.759762 0.241422 0.981095 Cs\n0.240238 0.758578 0.018905 Cs\n0.111231 0.212461 0.666428 Cs\n0.888769 0.787539 0.333572 Cs\n0.742838 0.728038 0.001891 P\n0.257162 0.271962 0.998109 P\n0.079319 0.269127 0.252237 P\n0.920681 0.730873 0.747763 P\n0.357737 0.010968 0.260047 P\n0.642263 0.989032 0.739953 P\n0.291564 0.520618 0.410764 H\n0.708436 0.479382 0.589236 H\n0.388402 0.135842 0.103056 O\n0.611598 0.864158 0.896944 O\n0.151624 0.360356 0.097290 O\n0.848376 0.639644 0.902710 O\n0.259758 0.860365 0.272471 O\n0.740242 0.139635 0.727529 O\n0.476779 0.019134 0.676847 O\n0.523221 0.980866 0.323153 O\n0.145127 0.172420 0.952139 O\n0.854873 0.827580 0.047861 O\n0.051934 0.404072 0.315030 O\n0.948066 0.595928 0.684970 O\n0.937376 0.161430 0.255356 O\n0.062624 0.838570 0.744644 O\n0.641217 0.590341 0.100520 O\n0.358783 0.409659 0.899480 O\n0.243832 0.145000 0.318574 O\n0.756168 0.855000 0.681426 O\n",
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"volume": 664.721242699459,
"volume_molar": 12.509515280307077,
"formula_full": "Cs6 P6 H2 O18",
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"formula_anonymous": "AB3C3D9",
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"updated_at": "2021-11-28T01:36:22.113000Z",
"spacegroup": 2
},
{
"id": "mp-1195990",
"created_at": "2022-09-04T14:44:02.423918Z",
"structure_string": "B20 Pb8 Cl4 O38\n1.0\n6.628742 0.000000 0.000000\n0.000000 11.527386 0.000000\n0.000000 0.000000 11.681054\nB Pb Cl O\n20 8 4 38\ndirect\n0.146434 0.315738 0.766905 B\n0.146434 0.684262 0.233095 B\n0.646434 0.184262 0.266905 B\n0.646434 0.815738 0.733095 B\n0.034079 0.235805 0.957754 B\n0.034079 0.764195 0.042246 B\n0.534079 0.264195 0.457754 B\n0.534079 0.735805 0.542246 B\n0.370828 0.488981 0.744283 B\n0.370828 0.511019 0.255717 B\n0.870828 0.011019 0.244283 B\n0.870828 0.988981 0.755717 B\n0.997018 0.209074 0.180396 B\n0.997018 0.790926 0.819604 B\n0.497018 0.290926 0.680396 B\n0.497018 0.709074 0.319604 B\n0.813788 0.212539 0.788752 B\n0.813788 0.787461 0.211248 B\n0.313788 0.287461 0.288752 B\n0.313788 0.712539 0.711248 B\n0.849258 0.537430 0.737386 Pb\n0.849258 0.462570 0.262614 Pb\n0.349258 0.962570 0.237386 Pb\n0.349258 0.037430 0.762614 Pb\n0.003644 0.230245 0.523336 Pb\n0.003644 0.769755 0.476664 Pb\n0.503644 0.269755 0.023336 Pb\n0.503644 0.730245 0.976664 Pb\n0.241340 0.000000 0.500000 Cl\n0.741340 0.500000 0.000000 Cl\n0.967952 0.500000 0.500000 Cl\n0.467952 0.000000 0.000000 Cl\n0.186020 0.443508 0.774367 O\n0.186020 0.556492 0.225633 O\n0.686020 0.056492 0.274367 O\n0.686020 0.943508 0.725633 O\n0.187112 0.261364 0.879982 O\n0.187112 0.738636 0.120018 O\n0.687112 0.238636 0.379982 O\n0.687112 0.761364 0.620018 O\n0.931621 0.307712 0.735171 O\n0.931621 0.692288 0.264829 O\n0.431621 0.192288 0.235171 O\n0.431621 0.807712 0.764829 O\n0.842742 0.214403 0.917057 O\n0.842742 0.785597 0.082943 O\n0.342742 0.285597 0.417057 O\n0.342742 0.714403 0.582943 O\n0.523232 0.417976 0.706113 O\n0.523232 0.582024 0.293887 O\n0.023232 0.082024 0.206113 O\n0.023232 0.917976 0.793887 O\n0.278314 0.262872 0.679638 O\n0.278314 0.737128 0.320362 O\n0.778314 0.237128 0.179638 O\n0.778314 0.762872 0.820362 O\n0.097243 0.280232 0.269353 O\n0.097243 0.719768 0.730647 O\n0.597243 0.219768 0.769353 O\n0.597243 0.780232 0.230647 O\n0.912152 0.104725 0.742893 O\n0.912152 0.895275 0.257107 O\n0.412152 0.395275 0.242893 O\n0.412152 0.604725 0.757107 O\n0.092762 0.233709 0.069303 O\n0.092762 0.766291 0.930697 O\n0.592762 0.266291 0.569303 O\n0.592762 0.733709 0.430697 O\n0.375014 0.500000 0.000000 O\n0.875014 0.000000 0.500000 O\n",
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"elements": [
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"O"
],
"chemical_system": "B-Cl-O-Pb",
"density": 4.880948878598256,
"density_atomic": 0.0784249149591658,
"volume": 892.5734893872378,
"volume_molar": 7.678861702477589,
"formula_full": "B20 Pb8 Cl4 O38",
"formula_reduced": "B10Pb4Cl2O19",
"formula_anonymous": "A2B4C10D19",
"energy": -529.46980365,
"energy_per_atom": -7.563854337857143,
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"updated_at": "2021-11-28T01:36:20.479000Z",
"spacegroup": 34
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{
"id": "mp-559237",
"created_at": "2022-09-04T14:44:02.432344Z",
"structure_string": "Nd6 Si4 S16 Br2\n1.0\n3.876695 7.917541 0.000000\n-3.876695 7.917541 0.000000\n0.000000 1.493548 10.853433\nNd Si S Br\n6 4 16 2\ndirect\n0.925689 0.680085 0.183844 Nd\n0.680085 0.925689 0.683844 Nd\n0.319915 0.074311 0.316156 Nd\n0.387505 0.612495 0.750000 Nd\n0.074311 0.319915 0.816156 Nd\n0.612495 0.387505 0.250000 Nd\n0.375000 0.305846 0.029076 Si\n0.694154 0.625000 0.470924 Si\n0.625000 0.694154 0.970924 Si\n0.305846 0.375000 0.529076 Si\n0.603927 0.105625 0.144806 S\n0.724202 0.409023 0.953953 S\n0.894375 0.396073 0.355194 S\n0.409023 0.724202 0.453953 S\n0.590977 0.275798 0.546047 S\n0.854371 0.712353 0.914322 S\n0.741875 0.554049 0.661961 S\n0.105625 0.603927 0.644806 S\n0.258125 0.445951 0.338039 S\n0.445951 0.258125 0.838039 S\n0.712353 0.854371 0.414322 S\n0.145629 0.287647 0.085678 S\n0.275798 0.590977 0.046047 S\n0.396073 0.894375 0.855194 S\n0.287647 0.145629 0.585678 S\n0.554049 0.741875 0.161961 S\n0.995326 0.004674 0.750000 Br\n0.004674 0.995326 0.250000 Br\n",
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"elements": [
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],
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"density": 4.113892210885421,
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"volume": 666.2681921315651,
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"formula_full": "Nd6 Si4 S16 Br2",
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"updated_at": "2021-11-28T01:36:24.877000Z",
"spacegroup": 15
},
{
"id": "mp-31304",
"created_at": "2022-09-04T14:44:02.445767Z",
"structure_string": "Zr4 Te24 Cl24\n1.0\n11.381491 0.000000 0.000000\n0.000000 11.440971 0.000000\n0.000000 0.000000 13.141082\nZr Te Cl\n4 24 24\ndirect\n0.736848 0.207453 0.250000 Zr\n0.263152 0.707453 0.250000 Zr\n0.736848 0.292547 0.750000 Zr\n0.263152 0.792547 0.750000 Zr\n0.725989 0.758147 0.250000 Te\n0.274011 0.258147 0.250000 Te\n0.725989 0.741853 0.750000 Te\n0.274011 0.241853 0.750000 Te\n0.023707 0.250000 0.500000 Te\n0.976293 0.750000 0.000000 Te\n0.976293 0.750000 0.500000 Te\n0.023707 0.250000 0.000000 Te\n0.385862 0.364597 0.468537 Te\n0.614138 0.864597 0.031463 Te\n0.385862 0.135403 0.531463 Te\n0.614138 0.635403 0.968537 Te\n0.614138 0.635403 0.531463 Te\n0.385862 0.135403 0.968537 Te\n0.614138 0.864597 0.468537 Te\n0.385862 0.364597 0.031463 Te\n0.184763 0.399084 0.596347 Te\n0.815237 0.899084 0.903653 Te\n0.184763 0.100916 0.403653 Te\n0.815237 0.600916 0.096347 Te\n0.815237 0.600916 0.403653 Te\n0.184763 0.100916 0.096347 Te\n0.815237 0.899084 0.596347 Te\n0.184763 0.399084 0.903653 Te\n0.843559 0.090425 0.114992 Cl\n0.156441 0.590425 0.385008 Cl\n0.843559 0.409575 0.885008 Cl\n0.156441 0.909575 0.614992 Cl\n0.156441 0.909575 0.885008 Cl\n0.843559 0.409575 0.614992 Cl\n0.156441 0.590425 0.114992 Cl\n0.843559 0.090425 0.385008 Cl\n0.635648 0.328261 0.381657 Cl\n0.364352 0.828261 0.118343 Cl\n0.635648 0.171739 0.618343 Cl\n0.364352 0.671739 0.881657 Cl\n0.364352 0.671739 0.618343 Cl\n0.635648 0.171739 0.881657 Cl\n0.364352 0.828261 0.381657 Cl\n0.635648 0.328261 0.118343 Cl\n0.098484 0.654715 0.750000 Cl\n0.901516 0.154715 0.750000 Cl\n0.098484 0.845285 0.250000 Cl\n0.901516 0.345285 0.250000 Cl\n0.419513 0.942912 0.750000 Cl\n0.580487 0.442912 0.750000 Cl\n0.419513 0.557088 0.250000 Cl\n0.580487 0.057088 0.250000 Cl\n",
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{
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"formula_full": "Sr1 H3",
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{
"id": "mp-1223647",
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"structure_string": "In1 Ge1 Te2\n1.0\n7.211688 -2.171224 0.000000\n7.211688 2.171224 0.000000\n6.557998 0.000000 3.703421\nIn Ge Te\n1 1 2\ndirect\n0.500000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 Ge\n0.254540 0.254540 0.254540 Te\n0.745460 0.745460 0.745460 Te\n",
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"formula_full": "In1 Ge1 Te2",
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{
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"structure_string": "Hf1 Mg6 W1 O8\n1.0\n8.846129 0.000000 0.000000\n0.000000 4.404230 0.000000\n0.000000 0.000000 4.404230\nHf Mg W O\n1 6 1 8\ndirect\n0.000000 0.500000 0.500000 Hf\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.262135 0.000000 0.500000 Mg\n0.737865 0.000000 0.500000 Mg\n0.262135 0.500000 0.000000 Mg\n0.737865 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 W\n0.261381 0.000000 0.000000 O\n0.738619 0.000000 0.000000 O\n0.259602 0.500000 0.500000 O\n0.740398 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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{
"id": "mp-1223659",
"created_at": "2022-09-04T14:44:02.307580Z",
"structure_string": "K2 Ba2 Fe8 Se12\n1.0\n5.461338 0.000000 0.000000\n0.000000 9.214929 0.000000\n0.000000 0.000000 12.186374\nK Ba Fe Se\n2 2 8 12\ndirect\n0.000000 0.751290 0.672531 K\n0.000000 0.248710 0.172531 K\n0.500000 0.752010 0.326167 Ba\n0.500000 0.247990 0.826167 Ba\n0.748342 0.889637 0.997553 Fe\n0.251658 0.110363 0.497553 Fe\n0.254508 0.610601 0.002034 Fe\n0.745492 0.389399 0.502034 Fe\n0.745492 0.610601 0.002034 Fe\n0.254508 0.389399 0.502034 Fe\n0.251658 0.889637 0.997553 Fe\n0.748342 0.110363 0.497553 Fe\n0.000000 0.456429 0.889975 Se\n0.000000 0.543571 0.389975 Se\n0.500000 0.039113 0.111797 Se\n0.500000 0.960887 0.611797 Se\n0.000000 0.030661 0.875521 Se\n0.000000 0.969339 0.375521 Se\n0.500000 0.475127 0.125988 Se\n0.500000 0.524873 0.625988 Se\n0.000000 0.751962 0.128987 Se\n0.000000 0.248038 0.628987 Se\n0.500000 0.748132 0.869860 Se\n0.500000 0.251868 0.369860 Se\n",
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