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{
"id": "mp-601241",
"created_at": "2022-09-04T14:39:14.236054Z",
"structure_string": "Na6 Y2 H24 C6 O30\n1.0\n5.841327 -10.117475 0.000000\n5.841327 10.117475 0.000000\n0.000000 0.000000 5.858536\nNa Y H C O\n6 2 24 6 30\ndirect\n0.637509 0.633514 0.173076 Na\n0.996005 0.362491 0.173076 Na\n0.366486 0.003995 0.173076 Na\n0.362491 0.366486 0.673076 Na\n0.633514 0.996005 0.673076 Na\n0.003995 0.637509 0.673076 Na\n0.333333 0.666667 0.912333 Y\n0.666667 0.333333 0.412333 Y\n0.111627 0.680259 0.149892 H\n0.131804 0.001266 0.939657 H\n0.094941 0.235639 0.542611 H\n0.319741 0.431368 0.149892 H\n0.680259 0.568632 0.649892 H\n0.568632 0.888373 0.149892 H\n0.431368 0.111627 0.649892 H\n0.218478 0.718091 0.354068 H\n0.281909 0.500387 0.354068 H\n0.130538 0.131804 0.439657 H\n0.905059 0.764361 0.042611 H\n0.888373 0.319741 0.649892 H\n0.869462 0.868196 0.939657 H\n0.781522 0.281909 0.854068 H\n0.001266 0.869462 0.439657 H\n0.998734 0.130538 0.939657 H\n0.764361 0.859302 0.542611 H\n0.499613 0.781522 0.354068 H\n0.500387 0.218478 0.854068 H\n0.235639 0.140698 0.042611 H\n0.868196 0.998734 0.439657 H\n0.718091 0.499613 0.854068 H\n0.140698 0.905059 0.542611 H\n0.859302 0.094941 0.042611 H\n0.124934 0.443803 0.679040 C\n0.556197 0.681131 0.679040 C\n0.875066 0.556197 0.179040 C\n0.318869 0.875066 0.679040 C\n0.681131 0.124934 0.179040 C\n0.443803 0.318869 0.179040 C\n0.653100 0.687915 0.563462 O\n0.298642 0.503187 0.186267 O\n0.902828 0.502481 0.347358 O\n0.497519 0.400347 0.347358 O\n0.496813 0.795455 0.186267 O\n0.507977 0.758623 0.631467 O\n0.599653 0.097172 0.347358 O\n0.503187 0.204545 0.686267 O\n0.956349 0.144609 0.071560 O\n0.965185 0.653100 0.063462 O\n0.758623 0.250646 0.131467 O\n0.701358 0.496813 0.686267 O\n0.687915 0.034815 0.063462 O\n0.034815 0.346900 0.563462 O\n0.250646 0.492023 0.631467 O\n0.400347 0.902828 0.847358 O\n0.855391 0.811741 0.071560 O\n0.811741 0.956349 0.571560 O\n0.241377 0.749354 0.631467 O\n0.749354 0.507977 0.131467 O\n0.312085 0.965185 0.563462 O\n0.204545 0.701358 0.186267 O\n0.492023 0.241377 0.131467 O\n0.502481 0.599653 0.847358 O\n0.097172 0.497519 0.847358 O\n0.795455 0.298642 0.686267 O\n0.144609 0.188259 0.571560 O\n0.043651 0.855391 0.571560 O\n0.188259 0.043651 0.071560 O\n0.346900 0.312085 0.063462 O\n",
"nsites": 68,
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"elements": [
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"Y",
"H",
"C",
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],
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"density_atomic": 0.09819879424483194,
"volume": 692.4728610257731,
"volume_molar": 6.132601531731064,
"formula_full": "Na6 Y2 H24 C6 O30",
"formula_reduced": "Na3YH12(CO5)3",
"formula_anonymous": "AB3C3D12E15",
"energy": -427.4538019,
"energy_per_atom": -6.286085322058823,
"energy_above_hull": null,
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"energy_uncorrected": -406.8438019,
"band_gap": 5.2911,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:34:36.861000Z",
"spacegroup": 173
},
{
"id": "mp-14048",
"created_at": "2022-09-04T14:39:14.419176Z",
"structure_string": "Sr12 Al8 Si12 O48\n1.0\n-6.137889 6.137889 6.137889\n6.137889 -6.137889 6.137889\n6.137889 6.137889 -6.137889\nSr Al Si O\n12 8 12 48\ndirect\n0.875000 0.750000 0.625000 Sr\n0.875000 0.625000 0.250000 Sr\n0.625000 0.875000 0.750000 Sr\n0.250000 0.875000 0.625000 Sr\n0.750000 0.625000 0.875000 Sr\n0.625000 0.250000 0.875000 Sr\n0.125000 0.250000 0.375000 Sr\n0.125000 0.375000 0.750000 Sr\n0.375000 0.125000 0.250000 Sr\n0.750000 0.125000 0.375000 Sr\n0.250000 0.375000 0.125000 Sr\n0.375000 0.750000 0.125000 Sr\n0.000000 0.000000 0.500000 Al\n0.500000 0.500000 0.500000 Al\n0.500000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.000000 0.500000 0.000000 Al\n0.625000 0.375000 0.250000 Si\n0.875000 0.125000 0.750000 Si\n0.250000 0.625000 0.375000 Si\n0.625000 0.750000 0.375000 Si\n0.375000 0.250000 0.625000 Si\n0.375000 0.625000 0.750000 Si\n0.250000 0.125000 0.875000 Si\n0.125000 0.875000 0.250000 Si\n0.750000 0.375000 0.625000 Si\n0.875000 0.250000 0.125000 Si\n0.750000 0.875000 0.125000 Si\n0.125000 0.750000 0.875000 Si\n0.891651 0.390677 0.082511 O\n0.809140 0.891651 0.000974 O\n0.390677 0.808166 0.499026 O\n0.691834 0.082511 0.690860 O\n0.808166 0.499026 0.390677 O\n0.000974 0.809140 0.891651 O\n0.082511 0.690860 0.691834 O\n0.000974 0.691834 0.109323 O\n0.809140 0.417489 0.808166 O\n0.417489 0.808166 0.809140 O\n0.690860 0.499026 0.608349 O\n0.082511 0.891651 0.390677 O\n0.390677 0.082511 0.891651 O\n0.109323 0.000974 0.691834 O\n0.499026 0.608349 0.690860 O\n0.808166 0.809140 0.417489 O\n0.109323 0.608349 0.417489 O\n0.608349 0.690860 0.499026 O\n0.891651 0.000974 0.809140 O\n0.691834 0.109323 0.000974 O\n0.499026 0.390677 0.808166 O\n0.690860 0.691834 0.082511 O\n0.608349 0.417489 0.109323 O\n0.417489 0.109323 0.608349 O\n0.108349 0.609323 0.917489 O\n0.190860 0.108349 0.999026 O\n0.609323 0.191834 0.500974 O\n0.308166 0.917489 0.309140 O\n0.191834 0.500974 0.609323 O\n0.999026 0.190860 0.108349 O\n0.917489 0.309140 0.308166 O\n0.999026 0.308166 0.890677 O\n0.190860 0.582511 0.191834 O\n0.582511 0.191834 0.190860 O\n0.309140 0.500974 0.391651 O\n0.917489 0.108349 0.609323 O\n0.609323 0.917489 0.108349 O\n0.890677 0.999026 0.308166 O\n0.500974 0.391651 0.309140 O\n0.191834 0.190860 0.582511 O\n0.890677 0.391651 0.582511 O\n0.391651 0.309140 0.500974 O\n0.108349 0.999026 0.190860 O\n0.308166 0.890677 0.999026 O\n0.500974 0.609323 0.191834 O\n0.309140 0.308166 0.917489 O\n0.391651 0.582511 0.890677 O\n0.582511 0.890677 0.391651 O\n",
"nsites": 80,
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"elements": [
"Sr",
"Al",
"Si",
"O"
],
"chemical_system": "Al-O-Si-Sr",
"density": 4.2589221712674545,
"density_atomic": 0.08649139564114834,
"volume": 924.9474980369023,
"volume_molar": 6.962705035985061,
"formula_full": "Sr12 Al8 Si12 O48",
"formula_reduced": "Sr3Al2(SiO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -620.56872855,
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"updated_at": "2021-11-28T01:34:44.876000Z",
"spacegroup": 230
},
{
"id": "mp-1228991",
"created_at": "2022-09-04T14:39:14.422879Z",
"structure_string": "As3 Pd4 Pb1\n1.0\n-1.967568 -3.408597 0.000000\n3.701688 0.134600 -6.091986\n5.435808 -3.139397 0.000000\nAs Pd Pb\n3 4 1\ndirect\n0.374955 0.750000 0.941215 As\n0.166157 0.332577 0.502506 As\n0.583580 0.167423 0.085082 As\n0.751014 0.502726 0.178191 Pd\n0.219085 0.437685 0.846022 Pd\n0.531400 0.062315 0.533707 Pd\n0.998289 0.997274 0.930916 Pd\n0.875519 0.750000 0.482361 Pb\n",
"nsites": 8,
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"elements": [
"As",
"Pd",
"Pb"
],
"chemical_system": "As-Pb-Pd",
"density": 9.462475908721666,
"density_atomic": 0.05315427727667525,
"volume": 150.50529157529337,
"volume_molar": 11.329550637390735,
"formula_full": "As3 Pd4 Pb1",
"formula_reduced": "As3Pd4Pb",
"formula_anonymous": "AB3C4",
"energy": -41.11444956,
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"updated_at": "2021-11-28T01:34:34.884000Z",
"spacegroup": 44
},
{
"id": "mp-1028035",
"created_at": "2022-09-04T14:39:14.423400Z",
"structure_string": "La1 Y1 Mg14\n1.0\n6.695239 0.000000 0.000000\n-3.347620 5.798247 0.000000\n-0.000000 0.000000 10.326489\nLa Y Mg\n1 1 14\ndirect\n0.166667 0.333333 0.625000 La\n0.166667 0.333333 0.125000 Y\n0.171529 0.835764 0.125000 Mg\n0.173093 0.836546 0.625000 Mg\n0.664236 0.328471 0.125000 Mg\n0.663454 0.326907 0.625000 Mg\n0.664236 0.835764 0.125000 Mg\n0.663454 0.836546 0.625000 Mg\n0.337660 0.162340 0.372743 Mg\n0.337660 0.162340 0.877257 Mg\n0.337660 0.675320 0.372743 Mg\n0.337660 0.675320 0.877257 Mg\n0.824680 0.162340 0.372743 Mg\n0.824680 0.162340 0.877257 Mg\n0.833333 0.666667 0.376452 Mg\n0.833333 0.666667 0.873548 Mg\n",
"nsites": 16,
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"elements": [
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"Y",
"Mg"
],
"chemical_system": "La-Mg-Y",
"density": 2.3531202590405425,
"density_atomic": 0.03991209267024501,
"volume": 400.8810094773159,
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"formula_full": "La1 Y1 Mg14",
"formula_reduced": "LaYMg14",
"formula_anonymous": "ABC14",
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"updated_at": "2021-11-28T01:34:28.864000Z",
"spacegroup": 187
},
{
"id": "mp-849764",
"created_at": "2022-09-04T14:39:14.424693Z",
"structure_string": "H112 Pt8 Br20 N36 O8\n1.0\n14.954870 0.000000 0.000000\n0.000000 11.060801 0.000000\n0.000000 4.198416 12.077011\nH Pt Br N O\n112 8 20 36 8\ndirect\n0.368122 0.073902 0.005655 H\n0.900114 0.057948 0.075674 H\n0.434465 0.179641 0.032488 H\n0.056802 0.054843 0.329439 H\n0.215092 0.063845 0.340053 H\n0.322644 0.197848 0.034292 H\n0.786449 0.094626 0.305566 H\n0.608872 0.044672 0.460292 H\n0.793620 0.162619 0.179658 H\n0.026552 0.168067 0.213367 H\n0.243230 0.175951 0.223465 H\n0.131878 0.073902 0.505655 H\n0.975187 0.153760 0.334132 H\n0.599886 0.057948 0.575674 H\n0.288763 0.173378 0.344719 H\n0.659667 0.248065 0.195127 H\n0.550144 0.267760 0.185888 H\n0.065535 0.179641 0.532488 H\n0.443198 0.054843 0.829439 H\n0.617035 0.368823 0.089939 H\n0.284908 0.063845 0.840053 H\n0.177356 0.197848 0.534292 H\n0.713551 0.094626 0.805566 H\n0.891128 0.044672 0.960292 H\n0.686787 0.240228 0.418540 H\n0.760325 0.301976 0.315583 H\n0.477049 0.285982 0.329469 H\n0.706380 0.162619 0.679658 H\n0.070522 0.400896 0.121160 H\n0.536580 0.278449 0.439101 H\n0.473448 0.168067 0.713367 H\n0.182727 0.410880 0.121682 H\n0.256770 0.175951 0.723465 H\n0.524813 0.153760 0.834132 H\n0.211237 0.173378 0.844719 H\n0.747342 0.372666 0.409037 H\n0.972624 0.404349 0.300881 H\n0.840333 0.248065 0.695127 H\n0.949856 0.267760 0.685888 H\n0.468141 0.403901 0.384029 H\n0.270268 0.431411 0.306116 H\n0.023744 0.418082 0.413156 H\n0.210686 0.433292 0.416576 H\n0.882965 0.368823 0.589939 H\n0.710686 0.566708 0.083424 H\n0.813213 0.240228 0.918540 H\n0.739675 0.301976 0.815583 H\n0.022951 0.285982 0.829469 H\n0.523744 0.581918 0.086844 H\n0.770268 0.568589 0.193884 H\n0.968141 0.596099 0.115971 H\n0.429478 0.400896 0.621160 H\n0.963420 0.278449 0.939101 H\n0.317273 0.410880 0.621682 H\n0.472624 0.595651 0.199119 H\n0.247342 0.627334 0.090963 H\n0.752658 0.372666 0.909037 H\n0.527376 0.404349 0.800881 H\n0.682727 0.589120 0.378318 H\n0.036580 0.721551 0.060899 H\n0.570522 0.599104 0.378840 H\n0.031859 0.403901 0.884029 H\n0.229732 0.431411 0.806116 H\n0.476256 0.418082 0.913156 H\n0.977049 0.714018 0.170531 H\n0.260325 0.698024 0.184417 H\n0.186787 0.759772 0.081460 H\n0.289314 0.433292 0.916576 H\n0.117035 0.631177 0.410061 H\n0.789314 0.566708 0.583424 H\n0.976256 0.581918 0.586844 H\n0.729732 0.568589 0.693884 H\n0.531859 0.596099 0.615971 H\n0.050144 0.732240 0.314112 H\n0.159667 0.751935 0.304873 H\n0.027376 0.595651 0.699119 H\n0.252658 0.627334 0.590963 H\n0.788763 0.826622 0.155281 H\n0.475187 0.846240 0.165868 H\n0.743230 0.824049 0.276535 H\n0.817273 0.589120 0.878318 H\n0.526552 0.831933 0.286633 H\n0.463420 0.721551 0.560899 H\n0.929478 0.599104 0.878840 H\n0.293620 0.837381 0.320342 H\n0.522951 0.714018 0.670531 H\n0.239675 0.698024 0.684417 H\n0.313213 0.759772 0.581460 H\n0.108872 0.955328 0.039708 H\n0.286449 0.905374 0.194434 H\n0.822644 0.802152 0.465708 H\n0.715092 0.936155 0.159947 H\n0.382965 0.631177 0.910061 H\n0.556802 0.945157 0.170561 H\n0.934465 0.820359 0.467512 H\n0.449856 0.732240 0.814112 H\n0.340333 0.751935 0.804873 H\n0.711237 0.826622 0.655281 H\n0.400114 0.942052 0.424326 H\n0.024813 0.846240 0.665868 H\n0.868122 0.926098 0.494345 H\n0.756770 0.824049 0.776535 H\n0.973448 0.831933 0.786633 H\n0.206380 0.837381 0.820342 H\n0.391128 0.955328 0.539708 H\n0.213551 0.905374 0.694434 H\n0.677356 0.802152 0.965708 H\n0.784908 0.936155 0.659947 H\n0.943198 0.945157 0.670561 H\n0.565535 0.820359 0.967512 H\n0.099886 0.942052 0.924326 H\n0.631878 0.926098 0.994345 H\n0.126995 0.277783 0.326143 Pt\n0.616250 0.444581 0.264680 Pt\n0.373005 0.277783 0.826143 Pt\n0.116250 0.555419 0.235320 Pt\n0.883750 0.444581 0.764680 Pt\n0.626995 0.722217 0.173857 Pt\n0.383750 0.555419 0.735320 Pt\n0.873005 0.722217 0.673857 Pt\n0.443420 0.097069 0.262258 Br\n0.154886 0.192800 0.037995 Br\n0.877722 0.129234 0.495804 Br\n0.056580 0.097069 0.762258 Br\n0.345114 0.192800 0.537995 Br\n0.890477 0.381303 0.128988 Br\n0.354967 0.455114 0.083988 Br\n0.622278 0.129234 0.995804 Br\n0.609523 0.381303 0.628988 Br\n0.145033 0.455114 0.583988 Br\n0.854967 0.544886 0.416012 Br\n0.390477 0.618697 0.371012 Br\n0.377722 0.870766 0.004196 Br\n0.645033 0.544886 0.916012 Br\n0.109523 0.618697 0.871012 Br\n0.654886 0.807200 0.462005 Br\n0.943420 0.902931 0.237742 Br\n0.122278 0.870766 0.504196 Br\n0.845114 0.807200 0.962005 Br\n0.556580 0.902931 0.737742 Br\n0.036111 0.148893 0.296914 N\n0.230607 0.159828 0.306243 N\n0.124683 0.171135 0.494193 N\n0.610040 0.317858 0.173439 N\n0.463889 0.148893 0.796914 N\n0.712916 0.325100 0.364186 N\n0.125342 0.409519 0.166849 N\n0.269393 0.159828 0.806243 N\n0.512644 0.342035 0.365899 N\n0.033819 0.412360 0.335552 N\n0.206729 0.427262 0.337670 N\n0.375317 0.171135 0.994193 N\n0.889960 0.317858 0.673439 N\n0.706729 0.572738 0.162330 N\n0.533819 0.587640 0.164448 N\n0.787084 0.325100 0.864186 N\n0.374658 0.409519 0.666849 N\n0.987356 0.342035 0.865899 N\n0.012644 0.657965 0.134101 N\n0.625342 0.590481 0.333151 N\n0.212916 0.674900 0.135814 N\n0.466181 0.412360 0.835552 N\n0.293271 0.427262 0.837670 N\n0.110040 0.682142 0.326561 N\n0.624683 0.828865 0.005807 N\n0.793271 0.572738 0.662330 N\n0.966181 0.587640 0.664448 N\n0.487356 0.657965 0.634101 N\n0.730607 0.840172 0.193757 N\n0.874658 0.590481 0.833151 N\n0.287084 0.674900 0.635814 N\n0.536111 0.851107 0.203086 N\n0.389960 0.682142 0.826561 N\n0.875317 0.828865 0.505807 N\n0.769393 0.840172 0.693757 N\n0.963889 0.851107 0.703086 N\n0.750468 0.119705 0.238018 O\n0.615574 0.108099 0.497952 O\n0.749532 0.119705 0.738018 O\n0.884426 0.108099 0.997952 O\n0.115574 0.891901 0.002048 O\n0.250468 0.880295 0.261982 O\n0.384426 0.891901 0.502048 O\n0.249532 0.880295 0.761982 O\n",
"nsites": 184,
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"elements": [
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"Pt",
"Br",
"N",
"O"
],
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