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{
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"results": [
{
"id": "mp-779338",
"created_at": "2022-09-04T14:41:34.666679Z",
"structure_string": "Mn16 P24 O84\n1.0\n21.789302 0.000000 0.000000\n0.000000 7.553203 0.000000\n0.000000 7.390837 9.608721\nMn P O\n16 24 84\ndirect\n0.758640 0.328822 0.711827 Mn\n0.502166 0.777635 0.264032 Mn\n0.254032 0.282916 0.777647 Mn\n0.993475 0.809696 0.246968 Mn\n0.493475 0.190304 0.253032 Mn\n0.754032 0.717084 0.722353 Mn\n0.002166 0.222365 0.235968 Mn\n0.258640 0.671178 0.788173 Mn\n0.741360 0.328822 0.211827 Mn\n0.997834 0.777635 0.764032 Mn\n0.245968 0.282916 0.277647 Mn\n0.506525 0.809696 0.746968 Mn\n0.006525 0.190304 0.753032 Mn\n0.745968 0.717084 0.222353 Mn\n0.497834 0.222365 0.735968 Mn\n0.241360 0.671178 0.288173 Mn\n0.685414 0.239142 0.995101 P\n0.888213 0.401625 0.832804 P\n0.857502 0.087572 0.159508 P\n0.699513 0.797461 0.443963 P\n0.547183 0.290510 0.964759 P\n0.561311 0.723047 0.527693 P\n0.061311 0.276953 0.972307 P\n0.047183 0.709490 0.535241 P\n0.199513 0.202539 0.056037 P\n0.357502 0.912428 0.340492 P\n0.388213 0.598375 0.667196 P\n0.185414 0.760858 0.504899 P\n0.814586 0.239142 0.495101 P\n0.611787 0.401625 0.332804 P\n0.642498 0.087572 0.659508 P\n0.800487 0.797461 0.943963 P\n0.952817 0.290510 0.464759 P\n0.938689 0.723047 0.027693 P\n0.438689 0.276953 0.472307 P\n0.452817 0.709490 0.035241 P\n0.300487 0.202539 0.556037 P\n0.142498 0.912428 0.840492 P\n0.111787 0.598375 0.167196 P\n0.314586 0.760858 0.004899 P\n0.043782 0.465593 0.595953 O\n0.707848 0.686952 0.375040 O\n0.925743 0.278778 0.794238 O\n0.554750 0.476609 0.604317 O\n0.825331 0.875791 0.203754 O\n0.705251 0.996927 0.073848 O\n0.048651 0.184100 0.893579 O\n0.319149 0.759120 0.323473 O\n0.419085 0.398593 0.687876 O\n0.186969 0.663667 0.427856 O\n0.218842 0.965061 0.132844 O\n0.508782 0.223652 0.890808 O\n0.615215 0.230213 0.955226 O\n0.870988 0.227741 0.994976 O\n0.826425 0.478358 0.750087 O\n0.129576 0.208184 0.023839 O\n0.419241 0.972719 0.262522 O\n0.716879 0.396017 0.850931 O\n0.733315 0.654607 0.586771 O\n0.028941 0.863331 0.377483 O\n0.022390 0.146195 0.108939 O\n0.522390 0.853805 0.391061 O\n0.528941 0.136669 0.122517 O\n0.233315 0.345393 0.913229 O\n0.216879 0.603983 0.649069 O\n0.919241 0.027281 0.237478 O\n0.629576 0.791816 0.476161 O\n0.326425 0.521642 0.749913 O\n0.370988 0.772259 0.505024 O\n0.115215 0.769787 0.544774 O\n0.008782 0.776348 0.609192 O\n0.718842 0.034939 0.367156 O\n0.686969 0.336333 0.072144 O\n0.919085 0.601407 0.812124 O\n0.819149 0.240880 0.176527 O\n0.548651 0.815900 0.606421 O\n0.205251 0.003073 0.426152 O\n0.325331 0.124209 0.296246 O\n0.054750 0.523391 0.895683 O\n0.425743 0.721222 0.705762 O\n0.207848 0.313048 0.124960 O\n0.543782 0.534407 0.904047 O\n0.456218 0.465593 0.095953 O\n0.792152 0.686952 0.875040 O\n0.574257 0.278778 0.294238 O\n0.945250 0.476609 0.104317 O\n0.674669 0.875791 0.703754 O\n0.794749 0.996927 0.573848 O\n0.451349 0.184100 0.393579 O\n0.180851 0.759120 0.823473 O\n0.080915 0.398593 0.187876 O\n0.313031 0.663667 0.927856 O\n0.281158 0.965061 0.632844 O\n0.991218 0.223652 0.390808 O\n0.884785 0.230213 0.455226 O\n0.629012 0.227741 0.494976 O\n0.673575 0.478358 0.250087 O\n0.370424 0.208184 0.523839 O\n0.080759 0.972719 0.762522 O\n0.783121 0.396017 0.350931 O\n0.766685 0.654607 0.086771 O\n0.471059 0.863331 0.877483 O\n0.477610 0.146195 0.608939 O\n0.977610 0.853805 0.891061 O\n0.971059 0.136669 0.622517 O\n0.266685 0.345393 0.413229 O\n0.283121 0.603983 0.149069 O\n0.580759 0.027281 0.737478 O\n0.870424 0.791816 0.976161 O\n0.173575 0.521642 0.249913 O\n0.129012 0.772259 0.005024 O\n0.384785 0.769787 0.044774 O\n0.491218 0.776348 0.109192 O\n0.781158 0.034939 0.867156 O\n0.813031 0.336333 0.572144 O\n0.580915 0.601407 0.312124 O\n0.680851 0.240880 0.676527 O\n0.951349 0.815900 0.106421 O\n0.294749 0.003073 0.926152 O\n0.174669 0.124209 0.796246 O\n0.445250 0.523391 0.395683 O\n0.074257 0.721222 0.205762 O\n0.292152 0.313048 0.624960 O\n0.956218 0.534407 0.404047 O\n",
"nsites": 124,
"nelements": 3,
"elements": [
"Mn",
"P",
"O"
],
"chemical_system": "Mn-O-P",
"density": 3.114786610574596,
"density_atomic": 0.07841183666924323,
"volume": 1581.3938974935218,
"volume_molar": 7.680142457831452,
"formula_full": "Mn16 P24 O84",
"formula_reduced": "Mn4(P2O7)3",
"formula_anonymous": "A4B6C21",
"energy": -971.04537255,
"energy_per_atom": -7.8310110689516135,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -886.64937255,
"band_gap": 0.9227000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.8313481,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:21.644000Z",
"spacegroup": 14
},
{
"id": "mp-640748",
"created_at": "2022-09-04T14:44:23.611863Z",
"structure_string": "Os12 C48 O48\n1.0\n15.140530 0.000000 0.000000\n0.000000 8.172561 0.000000\n0.000000 5.375009 14.514920\nOs C O\n12 48 48\ndirect\n0.580827 0.642938 0.159856 Os\n0.332297 0.232722 0.703347 Os\n0.667703 0.767278 0.296653 Os\n0.167703 0.232722 0.203347 Os\n0.973253 0.222204 0.222428 Os\n0.473253 0.777796 0.277572 Os\n0.832297 0.767278 0.796653 Os\n0.526747 0.222204 0.722428 Os\n0.080827 0.357062 0.340144 Os\n0.026747 0.777796 0.777572 Os\n0.919173 0.642938 0.659856 Os\n0.419173 0.357062 0.840144 Os\n0.906302 0.878206 0.569371 C\n0.967506 0.456428 0.128376 C\n0.513768 0.988922 0.813711 C\n0.683219 0.864139 0.391848 C\n0.316781 0.135861 0.608152 C\n0.841003 0.530693 0.887845 C\n0.013768 0.011078 0.686289 C\n0.181640 0.429823 0.391449 C\n0.948351 0.121972 0.130234 C\n0.017881 0.597928 0.594427 C\n0.341003 0.469307 0.612155 C\n0.929814 0.409450 0.753640 C\n0.857451 0.246282 0.265308 C\n0.677041 0.996990 0.200634 C\n0.658997 0.530693 0.387845 C\n0.532494 0.456428 0.628376 C\n0.032494 0.543572 0.871624 C\n0.177041 0.003010 0.299366 C\n0.215168 0.280474 0.732164 C\n0.642549 0.246282 0.765308 C\n0.158997 0.469307 0.112155 C\n0.051649 0.878028 0.869766 C\n0.093698 0.121794 0.430629 C\n0.822959 0.996990 0.700634 C\n0.284832 0.280474 0.232164 C\n0.142549 0.753718 0.734692 C\n0.467506 0.543572 0.371624 C\n0.784832 0.719526 0.267836 C\n0.818360 0.570177 0.608551 C\n0.318360 0.429823 0.891449 C\n0.681640 0.570177 0.108551 C\n0.715168 0.719526 0.767836 C\n0.593698 0.878206 0.069371 C\n0.322959 0.003010 0.799366 C\n0.816781 0.864139 0.891848 C\n0.486232 0.011078 0.186289 C\n0.448351 0.878028 0.369766 C\n0.986232 0.988922 0.313711 C\n0.982119 0.402072 0.405573 C\n0.482119 0.597928 0.094427 C\n0.570186 0.409450 0.253640 C\n0.183219 0.135861 0.108152 C\n0.357451 0.753718 0.234692 C\n0.551649 0.121972 0.630234 C\n0.429814 0.590550 0.746360 C\n0.406302 0.121794 0.930629 C\n0.070186 0.590550 0.246360 C\n0.517881 0.402072 0.905573 C\n0.644243 0.690316 0.748254 O\n0.714358 0.265466 0.786917 O\n0.079971 0.574427 0.556174 O\n0.920029 0.425573 0.443826 O\n0.934558 0.267230 0.804459 O\n0.434558 0.732770 0.695541 O\n0.742988 0.527884 0.076320 O\n0.809678 0.132349 0.644802 O\n0.397640 0.987702 0.988832 O\n0.144243 0.309684 0.751746 O\n0.041051 0.409439 0.929623 O\n0.309678 0.867651 0.855198 O\n0.602360 0.012298 0.011168 O\n0.855757 0.690316 0.248254 O\n0.785642 0.265466 0.286917 O\n0.420029 0.574427 0.056174 O\n0.694665 0.921539 0.449874 O\n0.013176 0.153282 0.634615 O\n0.565442 0.267230 0.304459 O\n0.513176 0.846718 0.865385 O\n0.897640 0.012298 0.511168 O\n0.690322 0.132349 0.144802 O\n0.355757 0.309684 0.251746 O\n0.257012 0.472116 0.923680 O\n0.579971 0.425573 0.943826 O\n0.285642 0.734534 0.213083 O\n0.194665 0.078461 0.050126 O\n0.541051 0.590561 0.570377 O\n0.934692 0.055408 0.076770 O\n0.065442 0.732770 0.195541 O\n0.190322 0.867651 0.355198 O\n0.565308 0.055408 0.576770 O\n0.341569 0.608011 0.557383 O\n0.065308 0.944592 0.923230 O\n0.158431 0.608011 0.057383 O\n0.757012 0.527884 0.576320 O\n0.214358 0.734534 0.713083 O\n0.805335 0.921539 0.949874 O\n0.305335 0.078461 0.550126 O\n0.458949 0.409439 0.429623 O\n0.434692 0.944592 0.423230 O\n0.958949 0.590561 0.070377 O\n0.658431 0.391989 0.442617 O\n0.242988 0.472116 0.423680 O\n0.102360 0.987702 0.488832 O\n0.841569 0.391989 0.942617 O\n0.986824 0.846718 0.365385 O\n0.486824 0.153282 0.134615 O\n",
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"elements": [
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"C",
"O"
],
"chemical_system": "C-O-Os",
"density": 3.3536062380279574,
"density_atomic": 0.06013258308917421,
"volume": 1796.0312770838452,
"volume_molar": 10.014771444408776,
"formula_full": "Os12 C48 O48",
"formula_reduced": "Os(CO)4",
"formula_anonymous": "AB4C4",
"energy": -919.4900230099998,
"energy_per_atom": -8.51379650935185,
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"energy_uncorrected": -886.5140230100001,
"band_gap": 2.7194000000000003,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:36:37.956000Z",
"spacegroup": 14
},
{
"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 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},
{
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},
{
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Br\n0.844283 0.271572 0.842355 Br\n0.155717 0.228428 0.342355 Br\n0.155717 0.728428 0.157645 Br\n0.844283 0.771572 0.657645 Br\n0.825837 0.126815 0.705109 Br\n0.174163 0.373185 0.205109 Br\n0.174163 0.873185 0.294891 Br\n0.825837 0.626815 0.794891 Br\n0.911733 0.052523 0.919123 Br\n0.088267 0.447477 0.419123 Br\n0.088267 0.947477 0.080877 Br\n0.911733 0.552523 0.580877 Br\n0.877727 0.910641 0.796424 Br\n0.122273 0.589359 0.296424 Br\n0.122273 0.089359 0.203576 Br\n0.877727 0.410641 0.703576 Br\n0.114640 0.113927 0.800202 Br\n0.885360 0.386073 0.300202 Br\n0.885360 0.886073 0.199798 Br\n0.114640 0.613927 0.699798 Br\n0.017583 0.807633 0.928577 Br\n0.982417 0.692367 0.428577 Br\n0.982417 0.192367 0.071423 Br\n0.017583 0.307633 0.571423 Br\n0.276214 0.028434 0.930015 Br\n0.723786 0.471566 0.430015 Br\n0.723786 0.971566 0.069985 Br\n0.276214 0.528434 0.569985 Br\n0.236315 0.866952 0.800187 Br\n0.763686 0.633048 0.300187 Br\n0.763686 0.133048 0.199813 Br\n0.236315 0.366952 0.699813 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N\n0.255466 0.509759 0.250987 N\n0.490241 0.745707 0.250987 N\n0.509759 0.255466 0.750987 N\n0.745707 0.490241 0.750987 N\n0.744534 0.254293 0.750987 N\n",
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"volume": 1180.473378730123,
"volume_molar": 7.405184218901657,
"formula_full": "Li8 Ta24 O64",
"formula_reduced": "LiTa3O8",
"formula_anonymous": "AB3C8",
"energy": -927.72373697,
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"energy_uncorrected": -883.75573697,
"band_gap": 2.4979,
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"total_magnetization": 0.0038334,
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"updated_at": "2021-11-28T01:37:57.931000Z",
"spacegroup": 59
},
{
"id": "mp-1223304",
"created_at": "2022-09-04T14:45:38.322568Z",
"structure_string": "Mg2 Al16 Fe6 Si20 O73\n1.0\n-8.718908 -4.947230 0.001253\n-0.002601 9.896652 9.426551\n-0.001933 9.900255 -9.430333\nMg Al Fe Si O\n2 16 6 20 73\ndirect\n0.325288 0.206327 0.456470 Mg\n0.674813 0.293772 0.043699 Mg\n0.500287 0.624633 0.875210 Al\n0.499908 0.124864 0.375092 Al\n0.499697 0.374802 0.624572 Al\n0.499762 0.874999 0.124540 Al\n0.500478 0.375316 0.124853 Al\n0.500167 0.875072 0.625049 Al\n0.500123 0.125545 0.875330 Al\n0.500411 0.624709 0.375043 Al\n0.098727 0.928368 0.427833 Al\n0.098653 0.427728 0.927941 Al\n0.901271 0.571777 0.072130 Al\n0.901420 0.072233 0.572199 Al\n0.901229 0.628578 0.628533 Al\n0.901060 0.129055 0.128526 Al\n0.098737 0.371003 0.371468 Al\n0.098876 0.871430 0.871474 Al\n0.676275 0.043677 0.294065 Fe\n0.675426 0.543318 0.793724 Fe\n0.324149 0.705829 0.955601 Fe\n0.323306 0.455919 0.205779 Fe\n0.325910 0.956405 0.706237 Fe\n0.673720 0.793503 0.543447 Fe\n0.381051 0.384586 0.885307 Si\n0.380466 0.884824 0.384873 Si\n0.618720 0.115310 0.614710 Si\n0.619783 0.615190 0.115083 Si\n0.618936 0.444215 0.444768 Si\n0.619258 0.944608 0.944444 Si\n0.381304 0.055890 0.055353 Si\n0.380446 0.555334 0.555408 Si\n0.001056 0.125216 0.375328 Si\n0.999882 0.624950 0.875066 Si\n0.000045 0.875025 0.625107 Si\n0.998915 0.374793 0.124733 Si\n0.729725 0.299481 0.800205 Si\n0.729836 0.799597 0.299720 Si\n0.270442 0.200464 0.699970 Si\n0.269920 0.700226 0.200248 Si\n0.270893 0.184809 0.185511 Si\n0.270153 0.684898 0.684745 Si\n0.729348 0.815178 0.815108 Si\n0.729755 0.315446 0.314690 Si\n0.123987 0.247561 0.398891 O\n0.120908 0.747579 0.898519 O\n0.878230 0.601823 0.752447 O\n0.879171 0.101972 0.252706 O\n0.879102 0.588230 0.937233 O\n0.879369 0.088156 0.437117 O\n0.124029 0.064329 0.413088 O\n0.121522 0.563162 0.912461 O\n0.876013 0.252390 0.101098 O\n0.878443 0.752580 0.601185 O\n0.121253 0.898671 0.747498 O\n0.120609 0.398145 0.247326 O\n0.121966 0.912168 0.563532 O\n0.120678 0.411976 0.062996 O\n0.875957 0.435650 0.086892 O\n0.878119 0.936539 0.587760 O\n0.326452 0.293013 0.792758 O\n0.326525 0.792714 0.293101 O\n0.673441 0.207058 0.707112 O\n0.673658 0.707296 0.206967 O\n0.673535 0.379612 0.379671 O\n0.673256 0.879760 0.879613 O\n0.326910 0.120633 0.120496 O\n0.326310 0.620203 0.620297 O\n0.241033 0.902743 0.403110 O\n0.241472 0.402801 0.903084 O\n0.759223 0.597082 0.097216 O\n0.758383 0.097171 0.596848 O\n0.758721 0.531990 0.532528 O\n0.758441 0.032563 0.032286 O\n0.241815 0.968055 0.967443 O\n0.240974 0.467748 0.467505 O\n0.653392 0.689363 0.831292 O\n0.653184 0.189112 0.330870 O\n0.346856 0.169644 0.311868 O\n0.347405 0.669362 0.811048 O\n0.346657 0.253713 0.611491 O\n0.346820 0.754327 0.112637 O\n0.652387 0.387110 0.745559 O\n0.652633 0.887594 0.245702 O\n0.347019 0.810514 0.668425 O\n0.347037 0.311208 0.169309 O\n0.653167 0.330303 0.188188 O\n0.652916 0.831531 0.689622 O\n0.653465 0.246367 0.888577 O\n0.652712 0.744873 0.386701 O\n0.347258 0.113198 0.755206 O\n0.346936 0.612144 0.254185 O\n0.488456 0.498860 0.640297 O\n0.488159 0.998823 0.140315 O\n0.508798 0.357826 0.499728 O\n0.511494 0.859355 0.000721 O\n0.508711 0.146394 0.504519 O\n0.511793 0.646342 0.004725 O\n0.488839 0.494901 0.853625 O\n0.488260 0.995101 0.353642 O\n0.510671 0.001044 0.858932 O\n0.511890 0.501032 0.359702 O\n0.491443 0.142077 0.000369 O\n0.489106 0.641097 0.499165 O\n0.491230 0.353441 0.995429 O\n0.489063 0.853532 0.495387 O\n0.511003 0.004638 0.646222 O\n0.512019 0.504834 0.146398 O\n0.088153 0.147594 0.647591 O\n0.088040 0.647326 0.147726 O\n0.911823 0.352450 0.852252 O\n0.912018 0.852581 0.352561 O\n0.911957 0.353504 0.353598 O\n0.911577 0.853068 0.852909 O\n0.088509 0.147156 0.147080 O\n0.088022 0.646404 0.646474 O\n0.999995 0.999980 0.999974 O\n",
"nsites": 117,
"nelements": 5,
"elements": [
"Mg",
"Al",
"Fe",
"Si",
"O"
],
"chemical_system": "Al-Fe-Mg-O-Si",
"density": 2.596508606909107,
"density_atomic": 0.07188364196414507,
"volume": 1627.630387152039,
"volume_molar": 8.377623330498183,
"formula_full": "Mg2 Al16 Fe6 Si20 O73",
"formula_reduced": "Mg2Al16Fe6Si20O73",
"formula_anonymous": "A2B6C16D20E73",
"energy": -947.35711644,
"energy_per_atom": -8.097069371282052,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -883.67011644,
"band_gap": 0.0443999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 17.9999995,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:11.154000Z",
"spacegroup": 1
}
]
}