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{
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{
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"formula_full": "Na4 Fe4 P4 O16",
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"spacegroup": 62
},
{
"id": "mp-560963",
"created_at": "2022-09-04T14:46:01.415771Z",
"structure_string": "Rb2 Na1 Mo1 F6\n1.0\n0.000000 4.412938 4.412938\n4.412938 0.000000 4.412938\n4.412938 4.412938 0.000000\nRb Na Mo F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Mo\n0.761661 0.761661 0.238339 F\n0.761661 0.238339 0.761661 F\n0.238339 0.761661 0.238339 F\n0.761661 0.238339 0.238339 F\n0.238339 0.238339 0.761661 F\n0.238339 0.761661 0.761661 F\n",
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"elements": [
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"volume": 171.8753015561129,
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"formula_full": "Rb2 Na1 Mo1 F6",
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"spacegroup": 225
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{
"id": "mp-777563",
"created_at": "2022-09-04T14:46:01.656740Z",
"structure_string": "Ta4 H30 N12 Cl14\n1.0\n5.093622 -10.410427 0.000000\n5.093622 10.410427 0.000000\n0.000000 0.000000 7.939896\nTa H N Cl\n4 30 12 14\ndirect\n0.000000 0.000000 0.000000 Ta\n0.000000 0.000000 0.500000 Ta\n0.839482 0.160518 0.750000 Ta\n0.160518 0.839482 0.250000 Ta\n0.288320 0.050432 0.750000 H\n0.399717 0.027746 0.855297 H\n0.399717 0.027746 0.644703 H\n0.468565 0.189795 0.750000 H\n0.507770 0.324677 0.250000 H\n0.921934 0.078066 0.250000 H\n0.873236 0.126764 0.030947 H\n0.873236 0.126764 0.469053 H\n0.533631 0.466369 0.146582 H\n0.533631 0.466369 0.353418 H\n0.675323 0.492230 0.250000 H\n0.050432 0.288320 0.250000 H\n0.810205 0.531435 0.750000 H\n0.027746 0.399717 0.144703 H\n0.027746 0.399717 0.355297 H\n0.972254 0.600283 0.855297 H\n0.972254 0.600283 0.644703 H\n0.189795 0.468565 0.250000 H\n0.949568 0.711680 0.750000 H\n0.324677 0.507770 0.750000 H\n0.466369 0.533631 0.853418 H\n0.466369 0.533631 0.646582 H\n0.126764 0.873236 0.969053 H\n0.078066 0.921934 0.750000 H\n0.126764 0.873236 0.530947 H\n0.492230 0.675323 0.750000 H\n0.531435 0.810205 0.250000 H\n0.600283 0.972254 0.144703 H\n0.600283 0.972254 0.355297 H\n0.711680 0.949568 0.250000 H\n0.389045 0.072367 0.750000 N\n0.971258 0.028742 0.250000 N\n0.903699 0.096301 0.571126 N\n0.903699 0.096301 0.928874 N\n0.563538 0.436462 0.250000 N\n0.072367 0.389045 0.250000 N\n0.927633 0.610955 0.750000 N\n0.096301 0.903699 0.071126 N\n0.436462 0.563538 0.750000 N\n0.096301 0.903699 0.428874 N\n0.028742 0.971258 0.750000 N\n0.610955 0.927633 0.250000 N\n0.412337 0.064769 0.250000 Cl\n0.593044 0.406956 0.750000 Cl\n0.754881 0.245119 0.523267 Cl\n0.754881 0.245119 0.976733 Cl\n0.238401 0.238401 0.000000 Cl\n0.238401 0.238401 0.500000 Cl\n0.064769 0.412337 0.750000 Cl\n0.935231 0.587663 0.250000 Cl\n0.406956 0.593044 0.250000 Cl\n0.245119 0.754881 0.023267 Cl\n0.245119 0.754881 0.476733 Cl\n0.587663 0.935231 0.750000 Cl\n0.761599 0.761599 0.000000 Cl\n0.761599 0.761599 0.500000 Cl\n",
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"elements": [
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"volume": 842.0542367756734,
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"formula_full": "Ta4 H30 N12 Cl14",
"formula_reduced": "Ta2H15N6Cl7",
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"spacegroup": 63
},
{
"id": "mp-6962",
"created_at": "2022-09-04T14:46:01.761900Z",
"structure_string": "Ba1 As2 Pd2\n1.0\n-2.265514 2.265514 5.348061\n2.265514 -2.265514 5.348061\n2.265514 2.265514 -5.348061\nBa As Pd\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.631932 0.631932 0.000000 As\n0.368068 0.368068 0.000000 As\n0.250000 0.750000 0.500000 Pd\n0.750000 0.250000 0.500000 Pd\n",
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{
"id": "mp-24383",
"created_at": "2022-09-04T14:46:01.241761Z",
"structure_string": "Mg16 H64 N32\n1.0\n-5.251597 5.251597 10.359344\n5.251597 -5.251597 10.359344\n5.251597 5.251597 -10.359344\nMg H N\n16 64 32\ndirect\n0.169228 0.932412 0.980162 Mg\n0.310933 0.547749 0.980162 Mg\n0.567588 0.330772 0.019838 Mg\n0.080772 0.560933 0.263184 Mg\n0.297749 0.817588 0.736816 Mg\n0.682412 0.202251 0.263184 Mg\n0.939067 0.419228 0.736816 Mg\n0.952251 0.189067 0.019838 Mg\n0.580772 0.317588 0.519838 Mg\n0.439067 0.702251 0.519838 Mg\n0.182412 0.919228 0.480162 Mg\n0.669228 0.689067 0.236816 Mg\n0.452251 0.432412 0.763184 Mg\n0.067588 0.047749 0.236816 Mg\n0.810933 0.830772 0.763184 Mg\n0.797749 0.060933 0.480162 Mg\n0.005625 0.679417 0.739245 H\n0.233620 0.559828 0.739245 H\n0.820583 0.494375 0.260755 H\n0.244375 0.483620 0.173791 H\n0.309828 0.070583 0.826209 H\n0.429417 0.190172 0.173791 H\n0.016380 0.255625 0.826209 H\n0.940172 0.266380 0.260755 H\n0.744375 0.570583 0.760755 H\n0.516380 0.690172 0.760755 H\n0.929417 0.755625 0.239245 H\n0.505625 0.766380 0.326209 H\n0.440172 0.179417 0.673791 H\n0.320583 0.059828 0.326209 H\n0.733620 0.994375 0.673791 H\n0.809828 0.983620 0.239245 H\n0.950610 0.744005 0.640901 H\n0.190292 0.396897 0.640901 H\n0.755995 0.549390 0.359099 H\n0.299390 0.440292 0.293395 H\n0.146897 0.005995 0.706605 H\n0.494005 0.353103 0.293395 H\n0.059708 0.200610 0.706605 H\n0.103103 0.309708 0.359099 H\n0.799390 0.505995 0.859099 H\n0.559708 0.853103 0.859099 H\n0.994005 0.700610 0.140901 H\n0.656626 0.580061 0.538065 H\n0.450610 0.809708 0.206605 H\n0.255995 0.896897 0.206605 H\n0.690292 0.049390 0.793395 H\n0.646897 0.940292 0.140901 H\n0.846000 0.453806 0.507914 H\n0.161914 0.554108 0.507914 H\n0.046194 0.654000 0.492086 H\n0.404000 0.411914 0.107806 H\n0.304108 0.296194 0.892194 H\n0.203806 0.195892 0.107806 H\n0.088086 0.096000 0.892194 H\n0.945892 0.338086 0.492086 H\n0.904000 0.796194 0.992086 H\n0.588086 0.695892 0.992086 H\n0.703806 0.596000 0.007914 H\n0.346000 0.838086 0.392194 H\n0.445892 0.953806 0.607806 H\n0.546194 0.054108 0.392194 H\n0.661914 0.154000 0.607806 H\n0.804108 0.911914 0.007914 H\n0.708003 0.131439 0.038065 H\n0.881439 0.343374 0.923435 H\n0.419939 0.958003 0.076565 H\n0.541997 0.080061 0.923435 H\n0.156626 0.618561 0.076565 H\n0.830061 0.406626 0.038065 H\n0.368561 0.791997 0.961935 H\n0.093374 0.669939 0.961935 H\n0.041997 0.118561 0.461935 H\n0.868561 0.906626 0.576565 H\n0.330061 0.291997 0.423435 H\n0.208003 0.169939 0.576565 H\n0.593374 0.631439 0.423435 H\n0.919939 0.843374 0.461935 H\n0.381439 0.458003 0.538065 H\n0.603103 0.244005 0.793395 H\n0.521972 0.266295 0.289749 N\n0.267777 0.523454 0.289749 N\n0.233705 0.978028 0.710251 N\n0.728028 0.517777 0.244323 N\n0.273454 0.483705 0.755677 N\n0.016295 0.226546 0.244323 N\n0.982223 0.771972 0.755677 N\n0.976546 0.232223 0.710251 N\n0.228028 0.983705 0.210251 N\n0.482223 0.726546 0.210251 N\n0.516295 0.271972 0.789749 N\n0.021972 0.732223 0.255677 N\n0.476546 0.766295 0.744323 N\n0.733705 0.023454 0.255677 N\n0.767777 0.478028 0.744323 N\n0.773454 0.017777 0.789749 N\n0.134906 0.634906 0.500000 N\n0.384906 0.384906 0.000000 N\n0.115094 0.115094 0.000000 N\n0.865094 0.365094 0.500000 N\n0.615094 0.615094 0.000000 N\n0.365094 0.865094 0.500000 N\n0.634906 0.134906 0.500000 N\n0.884906 0.884906 0.000000 N\n0.625000 0.666671 0.541671 N\n0.416671 0.375000 0.541671 N\n0.833329 0.875000 0.458329 N\n0.125000 0.083329 0.458329 N\n0.125000 0.583329 0.958329 N\n0.333329 0.875000 0.958329 N\n0.916671 0.375000 0.041671 N\n0.625000 0.166671 0.041671 N\n",
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{
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"structure_string": "Mg2 In4 S8\n1.0\n0.000000 5.447998 5.447998\n5.447998 0.000000 5.447998\n5.447998 5.447998 0.000000\nMg In S\n2 4 8\ndirect\n0.500000 0.500000 0.500000 Mg\n0.750000 0.750000 0.750000 Mg\n0.125000 0.125000 0.125000 In\n0.125000 0.125000 0.625000 In\n0.125000 0.625000 0.125000 In\n0.625000 0.125000 0.125000 In\n0.353622 0.882126 0.882126 S\n0.367874 0.367874 0.367874 S\n0.896378 0.367874 0.367874 S\n0.882126 0.882126 0.353622 S\n0.882126 0.882126 0.882126 S\n0.367874 0.896378 0.367874 S\n0.367874 0.367874 0.896378 S\n0.882126 0.353622 0.882126 S\n",
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{
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"structure_string": "Th4 P8\n1.0\n3.862777 0.000000 0.000000\n0.000000 7.207515 0.000000\n0.000000 0.000000 9.432490\nTh P\n4 8\ndirect\n0.250000 0.298674 0.846493 Th\n0.250000 0.798674 0.653507 Th\n0.750000 0.701326 0.153507 Th\n0.750000 0.201326 0.346493 Th\n0.250000 0.915192 0.961527 P\n0.250000 0.415192 0.538473 P\n0.750000 0.084808 0.038473 P\n0.750000 0.584808 0.461527 P\n0.250000 0.895426 0.341445 P\n0.250000 0.395426 0.158555 P\n0.750000 0.104574 0.658555 P\n0.750000 0.604574 0.841445 P\n",
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{
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"structure_string": "Sb2 Te1 Se2\n1.0\n10.270889 -2.078033 0.000000\n10.270889 2.078033 0.000000\n9.850456 0.000000 3.574618\nSb Te Se\n2 1 2\ndirect\n0.389423 0.389423 0.389423 Sb\n0.602247 0.602247 0.602247 Sb\n0.210628 0.210628 0.210628 Te\n0.996326 0.996326 0.996326 Se\n0.772275 0.772275 0.772275 Se\n",
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"elements": [
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"Te",
"Se"
],
"chemical_system": "Sb-Se-Te",
"density": 5.757281939783517,
"density_atomic": 0.032767996983558714,
"volume": 152.58790467140062,
"volume_molar": 18.378116804092723,
"formula_full": "Sb2 Te1 Se2",
"formula_reduced": "Sb2TeSe2",
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"band_gap": 0.4863999999999997,
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"total_magnetization": 9.55e-05,
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"updated_at": "2021-11-28T01:37:17.479000Z",
"spacegroup": 160
},
{
"id": "mp-20970",
"created_at": "2022-09-04T14:46:01.401321Z",
"structure_string": "Na2 Mn2 Sb2\n1.0\n4.427575 0.000000 0.000000\n0.000000 4.427575 0.000000\n0.000000 0.000000 7.492786\nNa Mn Sb\n2 2 2\ndirect\n0.500000 0.000000 0.651366 Na\n0.000000 0.500000 0.348634 Na\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.217373 Sb\n0.000000 0.500000 0.782627 Sb\n",
"nsites": 6,
"nelements": 3,
"elements": [
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"Mn",
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],
"chemical_system": "Mn-Na-Sb",
"density": 4.5149762939487905,
"density_atomic": 0.04084849575471899,
"volume": 146.88423378006166,
"volume_molar": 14.742625520804637,
"formula_full": "Na2 Mn2 Sb2",
"formula_reduced": "NaMnSb",
"formula_anonymous": "ABC",
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:15.736000Z",
"spacegroup": 129
},
{
"id": "mp-1077814",
"created_at": "2022-09-04T14:46:01.107791Z",
"structure_string": "Cs4 S2\n1.0\n-2.923653 -5.063622 -0.000011\n-2.923658 5.063626 0.000004\n-0.000010 -0.000012 -8.223496\nCs S\n4 2\ndirect\n0.000000 0.999998 0.500000 Cs\n0.000001 0.000001 0.000001 Cs\n0.333341 0.666659 0.749989 Cs\n0.666660 0.333342 0.250012 Cs\n0.666681 0.333320 0.749987 S\n0.333318 0.666680 0.250011 S\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Cs",
"S"
],
"chemical_system": "Cs-S",
"density": 4.06293933572594,
"density_atomic": 0.02464206631896552,
"volume": 243.48607467962862,
"volume_molar": 24.438456913676585,
"formula_full": "Cs4 S2",
"formula_reduced": "Cs2S",
"formula_anonymous": "AB2",
"energy": -18.21437627,
"energy_per_atom": -3.035729378333333,
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"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -17.20837627,
"band_gap": 2.1458000000000004,
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"total_magnetization": 1.02e-05,
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"updated_at": "2021-11-28T01:37:15.619000Z",
"spacegroup": 194
},
{
"id": "mp-1199444",
"created_at": "2022-09-04T14:46:01.950929Z",
"structure_string": "Rb8 Zr4 Si12 O40\n1.0\n7.367674 0.000000 0.000000\n0.000000 10.605847 0.000000\n0.000000 0.000000 13.526633\nRb Zr Si O\n8 4 12 40\ndirect\n0.296742 0.783284 0.129079 Rb\n0.796742 0.716716 0.870921 Rb\n0.703258 0.283284 0.370921 Rb\n0.203258 0.216716 0.629079 Rb\n0.764093 0.568136 0.583759 Rb\n0.264093 0.931864 0.416241 Rb\n0.235907 0.068136 0.916241 Rb\n0.735907 0.431864 0.083759 Rb\n0.243202 0.558352 0.710770 Zr\n0.743202 0.941648 0.289230 Zr\n0.756798 0.058352 0.789230 Zr\n0.256798 0.441648 0.210770 Zr\n0.473904 0.836968 0.675658 Si\n0.973904 0.663032 0.324342 Si\n0.526096 0.336968 0.824342 Si\n0.026096 0.163032 0.175658 Si\n0.759773 0.966955 0.551160 Si\n0.259773 0.533045 0.448840 Si\n0.240227 0.466955 0.948840 Si\n0.740227 0.033045 0.051160 Si\n0.935646 0.357483 0.829020 Si\n0.435646 0.142517 0.170980 Si\n0.064354 0.857483 0.670980 Si\n0.564354 0.642517 0.329020 Si\n0.252069 0.580294 0.867554 O\n0.752069 0.919706 0.132446 O\n0.747931 0.080294 0.632446 O\n0.247931 0.419706 0.367554 O\n0.454406 0.686594 0.691837 O\n0.954406 0.813406 0.308163 O\n0.545594 0.186594 0.808163 O\n0.045594 0.313406 0.191837 O\n0.234935 0.493882 0.563232 O\n0.734935 0.006118 0.436768 O\n0.765065 0.993882 0.936768 O\n0.265065 0.506118 0.063232 O\n0.020602 0.436214 0.737206 O\n0.520602 0.063786 0.262794 O\n0.979398 0.936214 0.762794 O\n0.479398 0.563786 0.237206 O\n0.434409 0.406806 0.729023 O\n0.934409 0.093194 0.270977 O\n0.565591 0.906806 0.770977 O\n0.065591 0.593194 0.229023 O\n0.056714 0.706240 0.690138 O\n0.556714 0.793760 0.309862 O\n0.943286 0.206240 0.809862 O\n0.443286 0.293760 0.190138 O\n0.276089 0.903256 0.649628 O\n0.776089 0.596744 0.350372 O\n0.723911 0.403256 0.850372 O\n0.223911 0.096744 0.149628 O\n0.958967 0.895633 0.566906 O\n0.458967 0.604367 0.433094 O\n0.041033 0.395633 0.933094 O\n0.541033 0.104367 0.066906 O\n0.602002 0.859848 0.577456 O\n0.102002 0.640152 0.422544 O\n0.397998 0.359848 0.922544 O\n0.897998 0.140152 0.077456 O\n0.419199 0.798953 0.913316 O\n0.919199 0.701047 0.086684 O\n0.580801 0.298953 0.586684 O\n0.080801 0.201047 0.413316 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
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"Zr",
"Si",
"O"
],
"chemical_system": "O-Rb-Si-Zr",
"density": 3.1823356324434346,
"density_atomic": 0.060550050264039576,
"volume": 1056.9768269541692,
"volume_molar": 9.945723799962764,
"formula_full": "Rb8 Zr4 Si12 O40",
"formula_reduced": "Rb2ZrSi3O10",
"formula_anonymous": "AB2C3D10",
"energy": -490.68091417,
"energy_per_atom": -7.66688928390625,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -463.20091417,
"band_gap": 0.8808,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:37:16.695000Z",
"spacegroup": 19
}
]
}