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{
"id": "mp-1199974",
"created_at": "2022-09-04T14:42:04.521778Z",
"structure_string": "Al24 Pb40 F152\n1.0\n0.000000 0.000000 7.311965\n20.479415 0.000000 -0.000000\n-0.000000 20.479415 0.000000\nAl Pb F\n24 40 152\ndirect\n0.757156 0.750000 0.750000 Al\n0.242844 0.250000 0.250000 Al\n0.251969 0.750000 0.750000 Al\n0.748031 0.250000 0.250000 Al\n0.746866 0.250000 0.750000 Al\n0.746866 0.750000 0.250000 Al\n0.253134 0.750000 0.250000 Al\n0.253134 0.250000 0.750000 Al\n0.990812 0.833080 0.508529 Al\n0.990812 0.666920 0.991471 Al\n0.990812 0.508529 0.666920 Al\n0.990812 0.991471 0.833080 Al\n0.009188 0.166920 0.491471 Al\n0.009188 0.333080 0.008529 Al\n0.009188 0.491471 0.333080 Al\n0.009188 0.008529 0.166920 Al\n0.505641 0.991213 0.334725 Al\n0.505641 0.508787 0.165275 Al\n0.505641 0.334725 0.508787 Al\n0.505641 0.165275 0.991213 Al\n0.494359 0.008787 0.665275 Al\n0.494359 0.491213 0.834725 Al\n0.494359 0.665275 0.491213 Al\n0.494359 0.834725 0.008787 Al\n0.988768 0.914551 0.673251 Pb\n0.988768 0.585449 0.826749 Pb\n0.988768 0.673251 0.585449 Pb\n0.988768 0.826749 0.914551 Pb\n0.011232 0.085449 0.326749 Pb\n0.011232 0.414551 0.173251 Pb\n0.011232 0.326749 0.414551 Pb\n0.011232 0.173251 0.085449 Pb\n0.493865 0.826269 0.609990 Pb\n0.493865 0.673731 0.890010 Pb\n0.493865 0.609990 0.673731 Pb\n0.493865 0.890010 0.826269 Pb\n0.506135 0.173731 0.390010 Pb\n0.506135 0.326269 0.109990 Pb\n0.506135 0.390010 0.326269 Pb\n0.506135 0.109990 0.173731 Pb\n0.997643 0.111479 0.668903 Pb\n0.997643 0.388521 0.831097 Pb\n0.997643 0.668903 0.388521 Pb\n0.997643 0.831097 0.111479 Pb\n0.002357 0.888521 0.331097 Pb\n0.002357 0.611479 0.168903 Pb\n0.002357 0.331097 0.611479 Pb\n0.002357 0.168903 0.888521 Pb\n0.505533 0.829232 0.411459 Pb\n0.505533 0.670768 0.088541 Pb\n0.505533 0.411459 0.670768 Pb\n0.505533 0.088541 0.829232 Pb\n0.494467 0.170768 0.588541 Pb\n0.494467 0.329232 0.911459 Pb\n0.494467 0.588541 0.329232 Pb\n0.494467 0.911459 0.170768 Pb\n0.754218 0.017799 0.492609 Pb\n0.754218 0.482201 0.007391 Pb\n0.754218 0.492609 0.482201 Pb\n0.754218 0.007391 0.017799 Pb\n0.245782 0.982201 0.507391 Pb\n0.245782 0.517799 0.992609 Pb\n0.245782 0.507391 0.517799 Pb\n0.245782 0.992609 0.982201 Pb\n0.004919 0.750000 0.750000 F\n0.995081 0.250000 0.250000 F\n0.504222 0.750000 0.750000 F\n0.495778 0.250000 0.250000 F\n0.749906 0.830130 0.712768 F\n0.749906 0.669870 0.787232 F\n0.749906 0.712768 0.669870 F\n0.749906 0.787232 0.830130 F\n0.250094 0.169870 0.287232 F\n0.250094 0.330130 0.212768 F\n0.250094 0.287232 0.330130 F\n0.250094 0.212768 0.169870 F\n0.259489 0.666643 0.781211 F\n0.259489 0.833357 0.718789 F\n0.259489 0.781211 0.833357 F\n0.259489 0.718789 0.666643 F\n0.740511 0.333357 0.218789 F\n0.740511 0.166643 0.281211 F\n0.740511 0.218789 0.166643 F\n0.740511 0.281211 0.333357 F\n0.000000 0.250000 0.750000 F\n0.000000 0.750000 0.250000 F\n0.753262 0.782386 0.331966 F\n0.753262 0.717614 0.168034 F\n0.753262 0.331966 0.717614 F\n0.753262 0.168034 0.782386 F\n0.246738 0.217614 0.668034 F\n0.246738 0.282386 0.831966 F\n0.246738 0.668034 0.282386 F\n0.246738 0.831966 0.217614 F\n0.753260 0.217431 0.666904 F\n0.753260 0.282569 0.833096 F\n0.753260 0.666904 0.282569 F\n0.753260 0.833096 0.217431 F\n0.246740 0.782569 0.333096 F\n0.246740 0.717431 0.166904 F\n0.246740 0.333096 0.717431 F\n0.246740 0.166904 0.782569 F\n0.500000 0.750000 0.250000 F\n0.500000 0.250000 0.750000 F\n0.161151 0.828065 0.573563 F\n0.161151 0.671935 0.926437 F\n0.161151 0.573563 0.671935 F\n0.161151 0.926437 0.828065 F\n0.838849 0.171935 0.426437 F\n0.838849 0.328065 0.073563 F\n0.838849 0.426437 0.328065 F\n0.838849 0.073563 0.171935 F\n0.168698 0.861159 0.450060 F\n0.168698 0.638841 0.049940 F\n0.168698 0.450060 0.638841 F\n0.168698 0.049940 0.861159 F\n0.831302 0.138841 0.549940 F\n0.831302 0.361159 0.950060 F\n0.831302 0.549940 0.361159 F\n0.831302 0.950060 0.138841 F\n0.826488 0.847147 0.443286 F\n0.826488 0.652853 0.056714 F\n0.826488 0.443286 0.652853 F\n0.826488 0.056714 0.847147 F\n0.173512 0.152853 0.556714 F\n0.173512 0.347147 0.943286 F\n0.173512 0.556714 0.347147 F\n0.173512 0.943286 0.152853 F\n0.817027 0.809459 0.566919 F\n0.817027 0.690541 0.933081 F\n0.817027 0.566919 0.690541 F\n0.817027 0.933081 0.809459 F\n0.182973 0.190541 0.433081 F\n0.182973 0.309459 0.066919 F\n0.182973 0.433081 0.309459 F\n0.182973 0.066919 0.190541 F\n0.022134 0.747250 0.486629 F\n0.022134 0.752750 0.013371 F\n0.022134 0.486629 0.752750 F\n0.022134 0.013371 0.747250 F\n0.977866 0.252750 0.513371 F\n0.977866 0.247250 0.986629 F\n0.977866 0.513371 0.247250 F\n0.977866 0.986629 0.252750 F\n0.959125 0.918750 0.533570 F\n0.959125 0.581250 0.966430 F\n0.959125 0.533570 0.581250 F\n0.959125 0.966430 0.918750 F\n0.040875 0.081250 0.466430 F\n0.040875 0.418750 0.033570 F\n0.040875 0.466430 0.418750 F\n0.040875 0.033570 0.081250 F\n0.485155 0.971277 0.422612 F\n0.485155 0.528723 0.077388 F\n0.485155 0.422612 0.528723 F\n0.485155 0.077388 0.971277 F\n0.514845 0.028723 0.577388 F\n0.514845 0.471277 0.922612 F\n0.514845 0.577388 0.471277 F\n0.514845 0.922612 0.028723 F\n0.680874 0.051670 0.359744 F\n0.680874 0.448330 0.140256 F\n0.680874 0.359744 0.448330 F\n0.680874 0.140256 0.051670 F\n0.319126 0.948330 0.640256 F\n0.319126 0.551670 0.859744 F\n0.319126 0.640256 0.551670 F\n0.319126 0.859744 0.948330 F\n0.336161 0.055482 0.346019 F\n0.336161 0.444518 0.153981 F\n0.336161 0.346019 0.444518 F\n0.336161 0.153981 0.055482 F\n0.663839 0.944518 0.653981 F\n0.663839 0.555482 0.846019 F\n0.663839 0.653981 0.555482 F\n0.663839 0.846019 0.944518 F\n0.333971 0.929536 0.317215 F\n0.333971 0.570464 0.182785 F\n0.333971 0.317215 0.570464 F\n0.333971 0.182785 0.929536 F\n0.666029 0.070464 0.682785 F\n0.666029 0.429536 0.817215 F\n0.666029 0.682785 0.429536 F\n0.666029 0.817215 0.070464 F\n0.675938 0.925972 0.330970 F\n0.675938 0.574028 0.169030 F\n0.675938 0.330970 0.574028 F\n0.675938 0.169030 0.925972 F\n0.324062 0.074028 0.669030 F\n0.324062 0.425972 0.830970 F\n0.324062 0.669030 0.425972 F\n0.324062 0.830970 0.074028 F\n0.532165 0.008693 0.247904 F\n0.532165 0.491307 0.252096 F\n0.532165 0.247904 0.491307 F\n0.532165 0.252096 0.008693 F\n0.467835 0.991307 0.752096 F\n0.467835 0.508693 0.747904 F\n0.467835 0.752096 0.508693 F\n0.467835 0.747904 0.991307 F\n0.008380 0.979458 0.399066 F\n0.008380 0.520542 0.100934 F\n0.008380 0.399066 0.520542 F\n0.008380 0.100934 0.979458 F\n0.991620 0.020542 0.600934 F\n0.991620 0.479458 0.899066 F\n0.991620 0.600934 0.479458 F\n0.991620 0.899066 0.020542 F\n0.493615 0.894116 0.519468 F\n0.493615 0.605884 0.980532 F\n0.493615 0.519468 0.605884 F\n0.493615 0.980532 0.894116 F\n0.506385 0.105884 0.480532 F\n0.506385 0.394116 0.019468 F\n0.506385 0.480532 0.394116 F\n0.506385 0.019468 0.105884 F\n",
"nsites": 216,
"nelements": 3,
"elements": [
"Al",
"Pb",
"F"
],
"chemical_system": "Al-F-Pb",
"density": 6.402051029414362,
"density_atomic": 0.07043435692048923,
"volume": 3066.685200857793,
"volume_molar": 8.550004604710418,
"formula_full": "Al24 Pb40 F152",
"formula_reduced": "Al3Pb5F19",
"formula_anonymous": "A3B5C19",
"energy": -1222.093467,
"energy_per_atom": -5.657840125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1151.869467,
"band_gap": 5.1029,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:31.462000Z",
"spacegroup": 85
},
{
"id": "mp-686128",
"created_at": "2022-09-04T14:45:13.400265Z",
"structure_string": "Bi30 Ru32 O110\n1.0\n6.337399 0.011499 3.678204\n2.123407 6.006669 3.678031\n0.099143 0.068155 58.679951\nBi Ru O\n30 32 110\ndirect\n0.461375 0.501092 0.004562 Bi\n0.474390 0.511214 0.064333 Bi\n0.474451 0.999705 0.064334 Bi\n0.501069 0.501736 0.124420 Bi\n0.507564 0.505327 0.185911 Bi\n0.507579 -0.000156 0.185906 Bi\n0.523150 0.500029 0.247090 Bi\n0.501998 0.500802 0.311701 Bi\n0.502487 0.501161 0.374392 Bi\n0.502041 0.003509 0.311705 Bi\n0.005023 0.507213 0.310064 Bi\n0.501123 0.500177 0.437250 Bi\n0.000122 0.500197 0.562435 Bi\n0.500095 0.500272 0.499917 Bi\n0.501132 0.000616 0.437254 Bi\n0.500297 0.000132 0.562428 Bi\n0.000780 0.501210 0.437089 Bi\n0.500303 0.500138 0.562430 Bi\n0.000049 0.499930 0.687513 Bi\n0.500052 0.500087 0.624973 Bi\n0.499814 0.000023 0.687527 Bi\n0.499792 0.499945 0.687527 Bi\n0.998927 0.498454 0.813032 Bi\n0.499926 0.499872 0.750043 Bi\n0.498337 0.999130 0.812906 Bi\n0.498364 0.499354 0.812911 Bi\n0.496349 0.498333 0.875878 Bi\n0.493778 0.994058 0.939441 Bi\n0.493749 0.496673 0.939445 Bi\n0.991817 0.489626 0.941119 Bi\n0.994301 0.998205 0.001146 Ru\n0.501711 0.997932 0.000300 Ru\n0.999493 0.998537 0.125461 Ru\n0.996109 0.003255 0.062181 Ru\n0.503162 0.999524 0.124713 Ru\n0.005749 0.002349 0.248970 Ru\n0.994293 0.498376 0.001144 Ru\n0.001649 0.999565 0.312400 Ru\n0.503267 0.000441 0.249469 Ru\n0.999516 0.498284 0.125458 Ru\n0.000015 0.000284 0.499949 Ru\n0.999488 -0.000110 0.187595 Ru\n0.005755 0.500126 0.248970 Ru\n0.500006 0.000039 0.499987 Ru\n-0.000153 -0.000059 0.625047 Ru\n0.500038 0.001011 0.374742 Ru\n0.000793 0.000066 0.437379 Ru\n0.000425 0.500438 0.374704 Ru\n0.999748 0.999882 0.687565 Ru\n0.499812 -0.000109 0.625051 Ru\n0.000447 0.001507 0.374703 Ru\n0.000093 0.000022 0.562481 Ru\n0.000010 0.500086 0.499949 Ru\n-0.000153 0.499840 0.625048 Ru\n0.499996 0.999758 0.750060 Ru\n0.500402 0.998691 0.875282 Ru\n0.999762 0.499985 0.750077 Ru\n0.999231 0.999908 0.812625 Ru\n0.999751 0.999678 0.750077 Ru\n0.999062 0.998466 0.875317 Ru\n0.999036 0.499975 0.875318 Ru\n0.998915 0.001022 0.937381 Ru\n0.094281 0.058781 0.084093 O\n0.088616 0.684261 0.005359 O\n0.669635 0.074534 0.009991 O\n0.094277 0.674181 0.084092 O\n0.336505 0.331024 0.114484 O\n0.085962 0.050474 0.210038 O\n0.337389 0.913927 0.041842 O\n0.084178 0.682680 0.131302 O\n0.669626 0.675922 0.009990 O\n0.675108 0.073247 0.084796 O\n0.672090 0.077026 0.134486 O\n0.921649 0.313530 0.039371 O\n0.600935 0.633350 0.079045 O\n0.336495 0.916570 0.114485 O\n0.085967 0.683248 0.210042 O\n0.332121 0.921890 0.165514 O\n0.338303 0.330713 0.238868 O\n0.078285 0.074165 0.334080 O\n0.087290 0.665468 0.260219 O\n0.913706 0.322095 0.117761 O\n0.671332 0.077705 0.209153 O\n0.672122 0.674985 0.134483 O\n0.921643 0.949834 0.039371 O\n0.909755 0.322110 0.165307 O\n0.625311 0.644290 0.198271 O\n0.384883 0.382539 0.293756 O\n0.078307 0.674906 0.334078 O\n0.674347 0.079440 0.259222 O\n0.338283 0.920051 0.238867 O\n0.329679 0.328712 0.364851 O\n0.078030 0.077728 0.458938 O\n0.080197 0.670306 0.384901 O\n0.329169 0.923496 0.290481 O\n0.669227 0.081870 0.333376 O\n0.926409 0.309487 0.244326 O\n0.909722 0.945675 0.165310 O\n0.674359 0.672436 0.259220 O\n0.626830 0.628305 0.327071 O\n0.670069 0.079949 0.384767 O\n0.377001 0.376146 0.421332 O\n0.920863 0.334330 0.291271 O\n0.329646 0.922846 0.364853 O\n0.078046 0.672714 0.458938 O\n0.078633 0.079008 0.583877 O\n0.329055 0.328340 0.490159 O\n0.329854 0.921269 0.415955 O\n0.078577 0.671239 0.509867 O\n0.671034 0.079337 0.458780 O\n0.670046 0.671843 0.384765 O\n0.920653 0.324492 0.366296 O\n0.920854 0.914618 0.291271 O\n0.329034 0.921360 0.490158 O\n0.921041 0.330594 0.416133 O\n0.670391 0.079338 0.509896 O\n0.375541 0.374729 0.546874 O\n0.078634 0.671333 0.583877 O\n0.624799 0.625598 0.453001 O\n0.078956 0.079578 0.708868 O\n0.329493 0.328837 0.615136 O\n0.329875 0.920519 0.541139 O\n0.078789 0.671087 0.634880 O\n0.670550 0.079314 0.583849 O\n0.921606 0.327720 0.490367 O\n0.921032 0.919341 0.416131 O\n0.670378 0.671070 0.509897 O\n0.375436 0.374573 0.671925 O\n0.624421 0.625267 0.578133 O\n0.329495 0.920596 0.615133 O\n0.078971 0.670514 0.708863 O\n0.921234 0.329263 0.541125 O\n0.670389 0.079365 0.634899 O\n0.079852 0.081691 0.833784 O\n0.330037 0.329391 0.740054 O\n0.078739 0.672064 0.759645 O\n0.329259 0.920688 0.666175 O\n0.921144 0.328758 0.615168 O\n0.669765 0.079704 0.708850 O\n0.670381 0.671047 0.634898 O\n0.921245 0.920529 0.541122 O\n0.079845 0.668192 0.833780 O\n0.671058 0.079012 0.759767 O\n0.624342 0.625160 0.703169 O\n0.330017 0.920189 0.740054 O\n0.374817 0.374056 0.797135 O\n0.921316 0.328539 0.666155 O\n0.330553 0.329057 0.865207 O\n0.081017 0.085098 0.958768 O\n0.329081 0.920602 0.791221 O\n0.079855 0.676078 0.883502 O\n0.668547 0.079971 0.833935 O\n0.920948 0.329111 0.740106 O\n0.671034 0.671812 0.759764 O\n0.921321 0.920913 0.666155 O\n0.921833 0.327572 0.791076 O\n0.621047 0.621990 0.829383 O\n0.369333 0.368371 0.924241 O\n0.330543 0.918764 0.865207 O\n0.081001 0.663776 0.958770 O\n0.671754 0.077119 0.884787 O\n0.330341 0.330175 0.990763 O\n0.330093 0.918654 0.916579 O\n0.918918 0.329753 0.865197 O\n0.668352 0.079262 0.959137 O\n0.921850 0.921991 0.791075 O\n0.671730 0.672862 0.884784 O\n0.603305 0.607161 0.960300 O\n0.922887 0.324306 0.915854 O\n0.330345 0.913342 0.990763 O\n0.922902 0.925972 0.915855 O\n0.915510 0.333345 0.989724 O\n",
"nsites": 172,
"nelements": 3,
"elements": [
"Bi",
"Ru",
"O"
],
"chemical_system": "Bi-O-Ru",
"density": 8.390758813418225,
"density_atomic": 0.07716207676767685,
"volume": 2229.0742707439763,
"volume_molar": 7.8045343156480085,
"formula_full": "Bi30 Ru32 O110",
"formula_reduced": "Bi15Ru16O55",
"formula_anonymous": "A15B16C55",
"energy": -1222.07008075,
"energy_per_atom": -7.1050586090116274,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1146.50008075,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.3871118,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:58.985000Z",
"spacegroup": 8
},
{
"id": "mp-667292",
"created_at": "2022-09-04T14:42:56.189098Z",
"structure_string": "K16 Mg8 Si40 O96\n1.0\n13.835580 0.000000 0.000000\n0.000000 13.239934 0.000000\n0.000000 0.414549 13.350313\nK Mg Si O\n16 8 40 96\ndirect\n0.389150 0.405377 0.114646 K\n0.889150 0.094623 0.885354 K\n0.140387 0.124833 0.367931 K\n0.131648 0.353957 0.853557 K\n0.640387 0.375167 0.632069 K\n0.110850 0.905377 0.114646 K\n0.395835 0.148287 0.629129 K\n0.359613 0.624833 0.367931 K\n0.631648 0.146043 0.146443 K\n0.604165 0.851713 0.370871 K\n0.895835 0.351713 0.370871 K\n0.868352 0.646043 0.146443 K\n0.368352 0.853957 0.853557 K\n0.104165 0.648287 0.629129 K\n0.610850 0.594623 0.885354 K\n0.859613 0.875167 0.632069 K\n0.570478 0.889451 0.642917 Mg\n0.065151 0.869002 0.814527 Mg\n0.929522 0.389451 0.642917 Mg\n0.565151 0.630998 0.185473 Mg\n0.934849 0.130998 0.185473 Mg\n0.429522 0.110549 0.357083 Mg\n0.070478 0.610549 0.357083 Mg\n0.434849 0.369002 0.814527 Mg\n0.319818 0.568422 0.890751 Si\n0.861592 0.375782 0.869163 Si\n0.889085 0.162732 0.607432 Si\n0.815355 0.596531 0.643553 Si\n0.901728 0.850279 0.323268 Si\n0.150876 0.186635 0.094171 Si\n0.857414 0.630844 0.423720 Si\n0.403861 0.902955 0.149941 Si\n0.401728 0.649721 0.676732 Si\n0.184645 0.403469 0.356447 Si\n0.389085 0.337268 0.392568 Si\n0.903861 0.597045 0.850059 Si\n0.096139 0.402955 0.149941 Si\n0.680182 0.431578 0.109249 Si\n0.315355 0.903469 0.356447 Si\n0.349124 0.686635 0.094171 Si\n0.110953 0.636411 0.900703 Si\n0.684645 0.096531 0.643553 Si\n0.142586 0.369156 0.576280 Si\n0.849124 0.813365 0.905829 Si\n0.357414 0.869156 0.576280 Si\n0.138408 0.624218 0.130837 Si\n0.610915 0.662732 0.607432 Si\n0.650876 0.313365 0.905829 Si\n0.642586 0.130844 0.423720 Si\n0.859893 0.052475 0.408651 Si\n0.640107 0.552475 0.408651 Si\n0.889047 0.363589 0.099297 Si\n0.180182 0.068422 0.890751 Si\n0.110915 0.837268 0.392568 Si\n0.140107 0.947525 0.591349 Si\n0.361592 0.124218 0.130837 Si\n0.359893 0.447525 0.591349 Si\n0.819818 0.931578 0.109249 Si\n0.610953 0.863589 0.099297 Si\n0.389047 0.136411 0.900703 Si\n0.638408 0.875782 0.869163 Si\n0.598272 0.350279 0.323268 Si\n0.596139 0.097045 0.850059 Si\n0.098272 0.149721 0.676732 Si\n0.142434 0.073402 0.594652 O\n0.068295 0.895823 0.670094 O\n0.207802 0.860913 0.322255 O\n0.142304 0.129004 0.788294 O\n0.390467 0.427667 0.474561 O\n0.608484 0.133646 0.732133 O\n0.335905 0.001022 0.122885 O\n0.128985 0.961506 0.907880 O\n0.519313 0.637275 0.685057 O\n0.426463 0.622542 0.156888 O\n0.357696 0.629004 0.788294 O\n0.926463 0.877458 0.843112 O\n0.851182 0.663686 0.542914 O\n0.890467 0.072333 0.525439 O\n0.292198 0.360913 0.322255 O\n0.664095 0.998978 0.877115 O\n0.618494 0.766456 0.171044 O\n0.648818 0.163686 0.542914 O\n0.105289 0.725768 0.440034 O\n0.129572 0.310399 0.078965 O\n0.252783 0.914323 0.610698 O\n0.133231 0.262549 0.643835 O\n0.629572 0.189601 0.921035 O\n0.984081 0.434870 0.126604 O\n0.609533 0.572333 0.525439 O\n0.633231 0.237451 0.356165 O\n0.515919 0.934870 0.126604 O\n0.118494 0.733544 0.828956 O\n0.015919 0.565130 0.873396 O\n0.756788 0.320995 0.850080 O\n0.381506 0.233544 0.828956 O\n0.747217 0.085677 0.389302 O\n0.341040 0.651752 0.977136 O\n0.431705 0.395823 0.670094 O\n0.628985 0.538494 0.092120 O\n0.108484 0.366354 0.267867 O\n0.939598 0.349550 0.786470 O\n0.480687 0.362725 0.314943 O\n0.841040 0.848248 0.022863 O\n0.752783 0.585677 0.389302 O\n0.792198 0.139087 0.677745 O\n0.857566 0.926598 0.405348 O\n0.399136 0.165194 0.019374 O\n0.100864 0.665194 0.019374 O\n0.148818 0.336314 0.457086 O\n0.109533 0.927667 0.474561 O\n0.899136 0.334806 0.980626 O\n0.600864 0.834806 0.980626 O\n0.371015 0.461506 0.907880 O\n0.158960 0.151752 0.977136 O\n0.243212 0.679005 0.149920 O\n0.894711 0.274232 0.559966 O\n0.299093 0.055275 0.884363 O\n0.317000 0.021871 0.371032 O\n0.857696 0.870996 0.211706 O\n0.980687 0.137275 0.685057 O\n0.366769 0.762549 0.643835 O\n0.642304 0.370996 0.211706 O\n0.060402 0.650450 0.213530 O\n0.357566 0.573402 0.594652 O\n0.568295 0.604177 0.329906 O\n0.707802 0.639087 0.677745 O\n0.073537 0.122542 0.156888 O\n0.817000 0.478129 0.628968 O\n0.370428 0.810399 0.078965 O\n0.943179 0.556152 0.396816 O\n0.891516 0.633646 0.732133 O\n0.391516 0.866354 0.267867 O\n0.560402 0.849550 0.786470 O\n0.743212 0.820995 0.850080 O\n0.256788 0.179005 0.149920 O\n0.556821 0.056152 0.396816 O\n0.799093 0.444725 0.115637 O\n0.056821 0.443848 0.603184 O\n0.700907 0.944725 0.115637 O\n0.871015 0.038494 0.092120 O\n0.931705 0.104177 0.329906 O\n0.642434 0.426598 0.405348 O\n0.683000 0.978129 0.628968 O\n0.019313 0.862725 0.314943 O\n0.247217 0.414323 0.610698 O\n0.200907 0.555275 0.884363 O\n0.658960 0.348248 0.022863 O\n0.573537 0.377458 0.843112 O\n0.443179 0.943848 0.603184 O\n0.835905 0.498978 0.877115 O\n0.866769 0.737451 0.356165 O\n0.605289 0.774232 0.559966 O\n0.439598 0.150450 0.213530 O\n0.164095 0.501022 0.122885 O\n0.484081 0.065130 0.873396 O\n0.394711 0.225768 0.440034 O\n0.183000 0.521871 0.371032 O\n0.870428 0.689601 0.921035 O\n0.351182 0.836314 0.457086 O\n0.881506 0.266456 0.171044 O\n",
"nsites": 160,
"nelements": 4,
"elements": [
"K",
"Mg",
"Si",
"O"
],
"chemical_system": "K-Mg-O-Si",
"density": 2.3625212477469737,
"density_atomic": 0.06542524304864761,
"volume": 2445.5392528084362,
"volume_molar": 9.204613509073518,
"formula_full": "K16 Mg8 Si40 O96",
"formula_reduced": "K2MgSi5O12",
"formula_anonymous": "AB2C5D12",
"energy": -1222.05329718,
"energy_per_atom": -7.637833107375,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1156.10129718,
"band_gap": 4.8799,
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"is_magnetic": false,
"total_magnetization": 0.0209246,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:00.371000Z",
"spacegroup": 14
},
{
"id": "mp-1247636",
"created_at": "2022-09-04T14:43:52.043269Z",
"structure_string": "Sr12 Ca20 Mn32 O96\n1.0\n10.892349 0.000784 -0.004058\n0.001099 15.306377 -0.001334\n-0.004006 -0.000941 10.790813\nSr Ca Mn O\n12 20 32 96\ndirect\n0.015235 0.124704 0.496940 Sr\n0.015216 0.124804 0.996837 Sr\n0.015991 0.625310 0.497509 Sr\n0.484764 0.375296 0.003060 Sr\n0.484783 0.375196 0.503164 Sr\n0.484008 0.874690 0.002491 Sr\n0.232063 0.375466 0.245691 Sr\n0.232124 0.375518 0.745808 Sr\n0.232267 0.874503 0.246808 Sr\n0.267937 0.124534 0.254308 Sr\n0.267876 0.124482 0.754191 Sr\n0.267732 0.625497 0.253191 Sr\n0.021872 0.625057 0.994655 Ca\n0.522914 0.124743 0.495576 Ca\n0.522771 0.124829 0.995905 Ca\n0.522302 0.625290 0.496155 Ca\n0.523291 0.625182 0.995600 Ca\n0.478127 0.874943 0.505345 Ca\n0.977086 0.375257 0.004423 Ca\n0.977229 0.375171 0.504095 Ca\n0.977698 0.874710 0.003845 Ca\n0.976709 0.874818 0.504400 Ca\n0.226343 0.874671 0.744466 Ca\n0.729987 0.374963 0.246495 Ca\n0.729794 0.374998 0.746191 Ca\n0.729627 0.875022 0.246944 Ca\n0.728264 0.875033 0.745156 Ca\n0.273656 0.625329 0.755535 Ca\n0.770013 0.125037 0.253505 Ca\n0.770206 0.125002 0.753808 Ca\n0.770373 0.624978 0.253056 Ca\n0.771736 0.624967 0.754845 Ca\n0.997157 0.998227 0.250947 Mn\n0.997997 0.997683 0.751052 Mn\n0.996996 0.499372 0.248941 Mn\n0.998868 0.500321 0.751537 Mn\n0.503004 0.000628 0.251059 Mn\n0.501132 0.999679 0.748463 Mn\n0.502843 0.501773 0.249053 Mn\n0.502003 0.502317 0.748948 Mn\n0.250281 0.999188 0.998391 Mn\n0.250614 0.998589 0.501222 Mn\n0.249386 0.501411 0.998778 Mn\n0.249719 0.500812 0.501609 Mn\n0.749839 0.999567 0.999674 Mn\n0.748390 0.998995 0.499563 Mn\n0.751610 0.501005 0.000437 Mn\n0.750161 0.500433 0.500326 Mn\n0.249901 0.250041 0.999866 Mn\n0.250099 0.249959 0.500134 Mn\n0.249704 0.749409 0.996942 Mn\n0.250296 0.750591 0.503058 Mn\n0.750128 0.250167 0.999926 Mn\n0.749872 0.249833 0.500074 Mn\n0.751422 0.749355 0.000191 Mn\n0.748578 0.750645 0.499809 Mn\n0.997172 0.251560 0.250850 Mn\n0.997352 0.251769 0.750997 Mn\n0.997087 0.750766 0.249009 Mn\n0.999553 0.750191 0.751545 Mn\n0.502828 0.248440 0.249150 Mn\n0.502648 0.248231 0.749003 Mn\n0.502913 0.749234 0.250991 Mn\n0.500447 0.749809 0.748455 Mn\n0.103045 0.268572 0.105382 O\n0.103015 0.268464 0.605545 O\n0.102155 0.767343 0.101957 O\n0.104957 0.771551 0.606446 O\n0.610827 0.265562 0.107523 O\n0.610798 0.265505 0.607626 O\n0.610418 0.766288 0.108177 O\n0.604519 0.769592 0.602500 O\n0.396955 0.231427 0.394619 O\n0.396985 0.231535 0.894456 O\n0.397844 0.732656 0.398043 O\n0.395042 0.728448 0.893555 O\n0.889173 0.234437 0.392475 O\n0.889202 0.234494 0.892375 O\n0.889582 0.733711 0.391824 O\n0.895481 0.730407 0.897501 O\n0.140925 0.235682 0.357640 O\n0.140935 0.235644 0.857429 O\n0.141000 0.735272 0.358559 O\n0.145736 0.730352 0.851849 O\n0.644898 0.230128 0.355509 O\n0.644789 0.230151 0.855462 O\n0.645822 0.729373 0.354673 O\n0.645117 0.730161 0.853950 O\n0.359075 0.264317 0.142360 O\n0.359065 0.264355 0.642571 O\n0.358999 0.764727 0.141441 O\n0.354263 0.769647 0.648152 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O\n0.758861 0.874848 0.462010 O\n0.758321 0.874328 0.961666 O\n",
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"elements": [
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"Mn",
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],
"chemical_system": "Ca-Mn-O-Sr",
"density": 4.7506367304119905,
"density_atomic": 0.08893483995026888,
"volume": 1799.0699717846207,
"volume_molar": 6.771407879485134,
"formula_full": "Sr12 Ca20 Mn32 O96",
"formula_reduced": "Sr3Ca5Mn8O24",
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"energy": -1221.9098941,
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"updated_at": "2021-11-28T01:36:18.877000Z",
"spacegroup": 2
},
{
"id": "mp-23857",
"created_at": "2022-09-04T14:42:42.122641Z",
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N\n0.548899 0.087455 0.353670 N\n0.548899 0.509976 0.087455 N\n0.509976 0.548899 0.353670 N\n0.353670 0.509976 0.548899 N\n0.548899 0.353670 0.509976 N\n0.146330 0.412545 0.951101 N\n0.412545 0.146330 0.990024 N\n0.990024 0.951101 0.412545 N\n0.048899 0.009975 0.853670 N\n0.490024 0.646330 0.912545 N\n0.912545 0.451101 0.490024 N\n0.490024 0.912545 0.451101 N\n0.646330 0.451101 0.912545 N\n0.646330 0.912545 0.490024 N\n0.912545 0.646330 0.451101 N\n0.853670 0.048899 0.009975 N\n0.009975 0.853670 0.048899 N\n0.587455 0.048899 0.853670 N\n0.009975 0.587455 0.853670 N\n0.587455 0.009975 0.048899 N\n0.853670 0.009975 0.587455 N\n0.048899 0.853670 0.587455 N\n0.048899 0.587455 0.009975 N\n0.912545 0.490024 0.646330 N\n0.451101 0.912545 0.646330 N\n0.451101 0.490024 0.912545 N\n0.490024 0.451101 0.646330 N\n0.646330 0.490024 0.451101 N\n0.451101 0.646330 0.490024 N\n0.853670 0.587455 0.048899 N\n0.587455 0.853670 0.009975 N\n0.009975 0.048899 0.587455 N\n0.190464 0.190464 0.190464 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},
{
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{
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"elements": [
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"density": 3.0724202256555344,
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"updated_at": "2021-11-28T01:34:40.974000Z",
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},
{
"id": "mp-1099902",
"created_at": "2022-09-04T14:40:21.652732Z",
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],
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"formula_full": "La28 Sm4 Mn4 Fe28 O80",
"formula_reduced": "La7SmMnFe7O20",
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"updated_at": "2021-11-28T01:34:47.905000Z",
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},
{
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"created_at": "2022-09-04T14:45:57.891305Z",
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{
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}