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{
"id": "mp-1203739",
"created_at": "2022-09-04T14:47:44.195127Z",
"structure_string": "K6 Na2 Al24 Si24 H16 O96\n1.0\n0.000010 9.039126 0.000017\n10.360545 -0.000007 -1.012852\n0.013536 -0.000008 -20.015496\nK Na Al Si H O\n6 2 24 24 16 96\ndirect\n0.095210 0.002079 0.750359 K\n0.904795 0.997930 0.249636 K\n0.604701 0.249999 0.749999 K\n0.095217 0.497930 0.749633 K\n0.904787 0.502071 0.250361 K\n0.395312 0.750001 0.250001 K\n0.432912 0.250010 0.250000 Na\n0.567087 0.750011 0.750009 Na\n0.584269 0.373718 0.000587 Al\n0.584260 0.126278 0.499407 Al\n0.416040 0.126902 0.999272 Al\n0.416038 0.373096 0.500718 Al\n0.261259 0.234057 0.862589 Al\n0.085999 0.124346 0.999219 Al\n0.261253 0.265941 0.637401 Al\n0.085991 0.375651 0.500778 Al\n0.739153 0.267707 0.137929 Al\n0.914062 0.376162 0.001422 Al\n0.739147 0.232286 0.362068 Al\n0.914054 0.123837 0.498578 Al\n0.583972 0.873094 0.000717 Al\n0.583965 0.626904 0.499272 Al\n0.415754 0.626273 0.999405 Al\n0.415739 0.873720 0.500586 Al\n0.260855 0.732284 0.862067 Al\n0.085956 0.623832 0.998577 Al\n0.260854 0.767708 0.637927 Al\n0.085942 0.876162 0.501421 Al\n0.738756 0.765940 0.137400 Al\n0.914014 0.875646 0.000776 Al\n0.738744 0.734059 0.362589 Al\n0.914003 0.624350 0.499220 Al\n0.755937 0.476352 0.863886 Si\n0.431169 0.493002 0.861636 Si\n0.755927 0.023645 0.636111 Si\n0.431161 0.006994 0.638357 Si\n0.244377 0.025667 0.136391 Si\n0.570128 0.008895 0.138031 Si\n0.244368 0.474331 0.363604 Si\n0.570122 0.491099 0.361957 Si\n0.929321 0.230524 0.863466 Si\n0.929313 0.269473 0.636530 Si\n0.070550 0.269675 0.137648 Si\n0.070537 0.230321 0.362350 Si\n0.755635 0.974330 0.863602 Si\n0.429881 0.991098 0.861957 Si\n0.755629 0.525668 0.636391 Si\n0.429877 0.508897 0.638031 Si\n0.244079 0.523644 0.136110 Si\n0.568845 0.506992 0.138357 Si\n0.244067 0.976355 0.363886 Si\n0.568833 0.993004 0.361636 Si\n0.929465 0.730320 0.862348 Si\n0.929456 0.769677 0.637648 Si\n0.070694 0.769471 0.136529 Si\n0.070683 0.730526 0.363466 Si\n0.146530 0.436600 0.933465 H\n0.146513 0.063381 0.566545 H\n0.854470 0.061310 0.068025 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O\n0.407246 0.450255 0.330217 O\n0.943014 0.478927 0.448678 O\n0.249599 0.448447 0.445045 O\n0.551906 0.482943 0.444731 O\n0.866285 0.373500 0.831136 O\n0.806903 0.124048 0.840534 O\n0.085301 0.207287 0.827996 O\n0.565905 0.227904 0.949620 O\n0.250196 0.191842 0.949876 O\n0.939976 0.230404 0.945584 O\n0.866274 0.126500 0.668861 O\n0.806899 0.375951 0.659463 O\n0.085299 0.292706 0.671997 O\n0.565896 0.272092 0.550376 O\n0.250191 0.308156 0.550116 O\n0.939965 0.269594 0.554412 O\n0.131035 0.125648 0.169216 O\n0.195429 0.373968 0.160543 O\n0.914568 0.296144 0.172579 O\n0.435432 0.272279 0.050188 O\n0.749505 0.310303 0.050736 O\n0.058948 0.269779 0.055410 O\n0.131021 0.374350 0.330783 O\n0.195420 0.126031 0.339457 O\n0.914559 0.203849 0.327417 O\n0.435428 0.227716 0.449804 O\n0.749498 0.189697 0.449262 O\n0.058936 0.230217 0.444588 O\n0.397074 0.638273 0.826896 O\n0.300508 0.895315 0.841068 O\n0.592757 0.950253 0.830215 O\n0.056991 0.978919 0.948678 O\n0.750403 0.948444 0.945043 O\n0.448102 0.982942 0.944730 O\n0.397066 0.861726 0.673101 O\n0.300501 0.604676 0.658922 O\n0.592749 0.549741 0.669774 O\n0.056980 0.521074 0.551320 O\n0.750400 0.551554 0.554950 O\n0.448098 0.517057 0.555257 O\n0.607550 0.864540 0.171720 O\n0.698456 0.602693 0.158980 O\n0.406475 0.547565 0.169162 O\n0.942938 0.522298 0.051301 O\n0.248744 0.549875 0.054663 O\n0.551513 0.516096 0.055517 O\n0.607542 0.635455 0.328269 O\n0.698441 0.897304 0.341009 O\n0.406461 0.952428 0.330834 O\n0.942926 0.977701 0.448698 O\n0.248732 0.950117 0.445333 O\n0.551499 0.983901 0.444475 O\n0.868984 0.874350 0.830782 O\n0.804580 0.626030 0.839456 O\n0.085444 0.703848 0.827416 O\n0.564589 0.727711 0.949803 O\n0.250512 0.689689 0.949261 O\n0.941071 0.730211 0.944586 O\n0.868972 0.625649 0.669214 O\n0.804578 0.873970 0.660543 O\n0.085441 0.796145 0.672576 O\n0.564571 0.772281 0.550188 O\n0.250501 0.810301 0.550733 O\n0.941055 0.769782 0.555409 O\n0.133735 0.626499 0.168861 O\n0.193107 0.875950 0.159459 O\n0.914710 0.792706 0.171997 O\n0.434122 0.772084 0.050372 O\n0.749817 0.808155 0.050115 O\n0.060043 0.769592 0.054411 O\n0.133718 0.873502 0.331136 O\n0.193102 0.624050 0.340536 O\n0.914702 0.707293 0.327995 O\n0.434106 0.727907 0.449618 O\n0.749807 0.691844 0.449876 O\n0.060025 0.730406 0.445584 O\n",
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"elements": [
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],
"chemical_system": "Al-H-K-Na-O-Si",
"density": 2.7944620001392497,
"density_atomic": 0.08963189881274422,
"volume": 1874.332712185197,
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"formula_full": "K6 Na2 Al24 Si24 H16 O96",
"formula_reduced": "K3NaAl12Si12(HO6)8",
"formula_anonymous": "AB3C8D12E12F48",
"energy": -1262.46011762,
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"updated_at": "2021-11-28T01:38:20.452000Z",
"spacegroup": 13
},
{
"id": "mp-1182200",
"created_at": "2022-09-04T14:47:44.205194Z",
"structure_string": "Ce2 O3\n1.0\n6.187373 0.000000 0.000000\n-3.093686 5.358422 0.000000\n0.000000 0.000000 3.189824\nCe O\n2 3\ndirect\n0.666667 0.333333 0.502236 Ce\n0.333333 0.666667 0.497764 Ce\n0.000000 0.511480 0.000000 O\n0.511480 0.000000 0.000000 O\n0.488520 0.488520 0.000000 O\n",
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{
"id": "mp-504863",
"created_at": "2022-09-04T14:47:44.214775Z",
"structure_string": "K4 Na8 Fe4 O12\n1.0\n6.370080 0.000000 0.000000\n0.000000 6.624383 0.000000\n0.000000 0.000000 10.322741\nK Na Fe O\n4 8 4 12\ndirect\n0.750000 0.162279 0.525350 K\n0.250000 0.837721 0.474650 K\n0.750000 0.662279 0.974650 K\n0.250000 0.337721 0.025350 K\n0.506109 0.506519 0.269541 Na\n0.006109 0.493481 0.730459 Na\n0.993891 0.006519 0.230459 Na\n0.493891 0.993481 0.769541 Na\n0.493891 0.493481 0.730459 Na\n0.993891 0.506519 0.269541 Na\n0.006109 0.993481 0.769541 Na\n0.506109 0.006519 0.230459 Na\n0.750000 0.670002 0.507558 Fe\n0.250000 0.329998 0.492442 Fe\n0.750000 0.170002 0.992442 Fe\n0.250000 0.829998 0.007558 Fe\n0.750000 0.332911 0.141268 O\n0.250000 0.667089 0.858732 O\n0.750000 0.832911 0.358732 O\n0.250000 0.167089 0.641268 O\n0.500000 0.500000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.000000 0.000000 0.000000 O\n0.500000 0.000000 0.000000 O\n0.750000 0.793595 0.671127 O\n0.250000 0.206405 0.328873 O\n0.750000 0.293595 0.828873 O\n0.250000 0.706405 0.171127 O\n",
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{
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"structure_string": "Sr1 Rh4 O8\n1.0\n0.000000 3.171402 0.000000\n-5.139148 -1.585701 -4.122002\n-5.208433 1.585701 5.163930\nSr Rh O\n1 4 8\ndirect\n0.829208 0.000000 0.000000 Sr\n0.671732 0.809212 0.463950 Rh\n0.326470 0.190788 0.536050 Rh\n0.839097 0.507148 0.821124 Rh\n0.153073 0.492852 0.178876 Rh\n0.718001 0.673886 0.233497 O\n0.277612 0.326114 0.766503 O\n0.958223 0.340323 0.421874 O\n0.039773 0.659677 0.578126 O\n0.621644 0.333647 0.074373 O\n0.362369 0.666353 0.925627 O\n0.679518 0.018915 0.657676 O\n0.318280 0.981085 0.342324 O\n",
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{
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{
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{
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"id": "mp-1201859",
"created_at": "2022-09-04T14:47:44.206033Z",
"structure_string": "Er12 Ga42 Co14\n1.0\n0.000000 0.000000 4.136740\n16.593770 0.000000 0.000000\n0.000000 16.593770 0.000000\nEr Ga Co\n12 42 14\ndirect\n0.500000 0.107949 0.607949 Er\n0.500000 0.892051 0.392051 Er\n0.500000 0.392051 0.107949 Er\n0.500000 0.607949 0.892051 Er\n0.000000 0.657465 0.586759 Er\n0.000000 0.342535 0.413241 Er\n0.000000 0.842535 0.086759 Er\n0.000000 0.157465 0.913241 Er\n0.000000 0.586759 0.342535 Er\n0.000000 0.413241 0.657465 Er\n0.000000 0.086759 0.157465 Er\n0.000000 0.913241 0.842535 Er\n0.000000 0.000000 0.500000 Ga\n0.000000 0.500000 0.000000 Ga\n0.000000 0.320513 0.820513 Ga\n0.000000 0.679487 0.179487 Ga\n0.000000 0.179487 0.320513 Ga\n0.000000 0.820513 0.679487 Ga\n0.500000 0.426203 0.926203 Ga\n0.500000 0.573797 0.073797 Ga\n0.500000 0.073797 0.426203 Ga\n0.500000 0.926203 0.573797 Ga\n0.000000 0.575117 0.757914 Ga\n0.000000 0.424883 0.242086 Ga\n0.000000 0.924883 0.257914 Ga\n0.000000 0.075117 0.742086 Ga\n0.000000 0.757914 0.424883 Ga\n0.000000 0.242086 0.575117 Ga\n0.000000 0.257914 0.075117 Ga\n0.000000 0.742086 0.924883 Ga\n0.500000 0.532317 0.612031 Ga\n0.500000 0.467683 0.387969 Ga\n0.500000 0.967683 0.112031 Ga\n0.500000 0.032317 0.887969 Ga\n0.500000 0.612031 0.467683 Ga\n0.500000 0.387969 0.532317 Ga\n0.500000 0.112031 0.032317 Ga\n0.500000 0.887969 0.967683 Ga\n0.500000 0.679467 0.708894 Ga\n0.500000 0.320533 0.291106 Ga\n0.500000 0.820533 0.208894 Ga\n0.500000 0.179467 0.791106 Ga\n0.500000 0.708894 0.320533 Ga\n0.500000 0.291106 0.679467 Ga\n0.500000 0.208894 0.179467 Ga\n0.500000 0.791106 0.820533 Ga\n0.500000 0.771874 0.544035 Ga\n0.500000 0.228126 0.455965 Ga\n0.500000 0.728126 0.044035 Ga\n0.500000 0.271874 0.955965 Ga\n0.500000 0.544035 0.228126 Ga\n0.500000 0.455965 0.771874 Ga\n0.500000 0.044035 0.271874 Ga\n0.500000 0.955965 0.728126 Ga\n0.000000 0.218708 0.718708 Co\n0.000000 0.781292 0.281292 Co\n0.000000 0.281292 0.218708 Co\n0.000000 0.718708 0.781292 Co\n0.000000 0.964359 0.648659 Co\n0.000000 0.035641 0.351341 Co\n0.000000 0.535641 0.148659 Co\n0.000000 0.464359 0.851341 Co\n0.000000 0.648659 0.035641 Co\n0.000000 0.351341 0.964359 Co\n0.000000 0.148659 0.464359 Co\n0.000000 0.851341 0.535641 Co\n0.000000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Er",
"Ga",
"Co"
],
"chemical_system": "Co-Er-Ga",
"density": 8.397767375906586,
"density_atomic": 0.05969810624456476,
"volume": 1139.0646082042358,
"volume_molar": 10.087657949029644,
"formula_full": "Er12 Ga42 Co14",
"formula_reduced": "Er6(Ga3Co)7",
"formula_anonymous": "A6B7C21",
"energy": -314.12993579,
"energy_per_atom": -4.619557879264706,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -314.12993579,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9592102,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:20.912000Z",
"spacegroup": 127
}
]
}