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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_uncorrected&page=39",
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"results": [
{
"id": "mp-1247639",
"created_at": "2022-09-04T14:48:08.339823Z",
"structure_string": "Sr4 Ca28 Ti12 Mn20 O92\n1.0\n10.955165 -0.003714 -0.037094\n-0.005060 15.464918 -0.016137\n-0.036422 -0.011323 10.835661\nSr Ca Ti Mn O\n4 28 12 20 92\ndirect\n0.007911 0.121282 0.504167 Sr\n0.499078 0.380037 0.995189 Sr\n0.242201 0.384649 0.254042 Sr\n0.249599 0.119616 0.264987 Sr\n0.012027 0.117412 0.995816 Ca\n0.020104 0.625915 0.498811 Ca\n0.013378 0.626487 0.994294 Ca\n0.530556 0.131812 0.507342 Ca\n0.538077 0.122488 0.972202 Ca\n0.526136 0.624645 0.497636 Ca\n0.526531 0.625790 0.994268 Ca\n0.482057 0.384426 0.508817 Ca\n0.488082 0.870371 0.996960 Ca\n0.484143 0.863982 0.513748 Ca\n0.965892 0.387649 0.998598 Ca\n0.974263 0.382227 0.505918 Ca\n0.972949 0.868666 0.002998 Ca\n0.968741 0.868503 0.505194 Ca\n0.226759 0.384749 0.734823 Ca\n0.229717 0.871211 0.247099 Ca\n0.230719 0.865571 0.748254 Ca\n0.732129 0.385521 0.245601 Ca\n0.724526 0.379734 0.745818 Ca\n0.730538 0.865761 0.247375 Ca\n0.725157 0.871180 0.744405 Ca\n0.279096 0.117427 0.738945 Ca\n0.276842 0.626849 0.261479 Ca\n0.272923 0.625612 0.751641 Ca\n0.771649 0.118223 0.251318 Ca\n0.766382 0.125622 0.753395 Ca\n0.763334 0.624917 0.251657 Ca\n0.771037 0.625522 0.755401 Ca\n0.994364 0.993879 0.247935 Ti\n0.988236 0.996267 0.757277 Ti\n0.997884 0.502647 0.250650 Ti\n0.250892 0.994873 0.994328 Ti\n0.233365 0.989996 0.513894 Ti\n0.249328 0.506296 0.004144 Ti\n0.255800 0.244714 0.963446 Ti\n0.246935 0.254970 0.505954 Ti\n0.250970 0.747680 0.002719 Ti\n0.985456 0.251475 0.266821 Ti\n0.988650 0.253181 0.750960 Ti\n0.998678 0.747854 0.251404 Ti\n0.999911 0.502037 0.749076 Mn\n0.508492 0.986916 0.242702 Mn\n0.503020 0.998330 0.748985 Mn\n0.501898 0.505824 0.251626 Mn\n0.500255 0.502730 0.747532 Mn\n0.251656 0.505396 0.501619 Mn\n0.748275 0.997153 0.998285 Mn\n0.743594 0.999473 0.499642 Mn\n0.748672 0.502862 0.999417 Mn\n0.750241 0.501674 0.502178 Mn\n0.252551 0.748188 0.500005 Mn\n0.751640 0.248904 0.000959 Mn\n0.746413 0.252079 0.502333 Mn\n0.748640 0.750475 0.999530 Mn\n0.749876 0.748088 0.501907 Mn\n0.000485 0.748825 0.750032 Mn\n0.518917 0.257240 0.264777 Mn\n0.504945 0.250813 0.744286 Mn\n0.500529 0.748666 0.252898 Mn\n0.501832 0.747571 0.751267 Mn\n0.103231 0.265243 0.597813 O\n0.108182 0.771059 0.105232 O\n0.106302 0.771900 0.603953 O\n0.592982 0.252988 0.107650 O\n0.602343 0.268665 0.593891 O\n0.605617 0.771816 0.106852 O\n0.607907 0.766689 0.607716 O\n0.397541 0.221687 0.374494 O\n0.403288 0.228773 0.898374 O\n0.396285 0.725522 0.396954 O\n0.394646 0.731542 0.894841 O\n0.892749 0.234320 0.397832 O\n0.901391 0.233778 0.898848 O\n0.894035 0.732239 0.395393 O\n0.897146 0.731891 0.895925 O\n0.144250 0.242460 0.344940 O\n0.149839 0.229452 0.838747 O\n0.146208 0.732156 0.354843 O\n0.145901 0.731259 0.854669 O\n0.655202 0.221451 0.355179 O\n0.651268 0.231120 0.855874 O\n0.646114 0.728616 0.354278 O\n0.645461 0.729087 0.855121 O\n0.350149 0.263281 0.642545 O\n0.356262 0.769495 0.144797 O\n0.355766 0.769024 0.645004 O\n0.865141 0.272238 0.141329 O\n0.853412 0.271137 0.647665 O\n0.856977 0.769568 0.143113 O\n0.857381 0.771972 0.646517 O\n0.360988 0.491843 0.139203 O\n0.355022 0.483843 0.643756 O\n0.356379 0.992401 0.155850 O\n0.357318 0.981448 0.641947 O\n0.857313 0.482684 0.142211 O\n0.856524 0.477537 0.646277 O\n0.853679 0.978846 0.143254 O\n0.855144 0.980375 0.644003 O\n0.141174 0.006863 0.362020 O\n0.146506 0.022752 0.859959 O\n0.145313 0.519714 0.356581 O\n0.146282 0.515974 0.853897 O\n0.626225 0.029476 0.358020 O\n0.648850 0.019828 0.849294 O\n0.647084 0.519905 0.355205 O\n0.643497 0.520069 0.855086 O\n0.394241 0.021703 0.895155 O\n0.395177 0.521453 0.393807 O\n0.390309 0.514658 0.890833 O\n0.883510 0.016370 0.387328 O\n0.894962 0.013864 0.897223 O\n0.895086 0.517169 0.395084 O\n0.897101 0.518110 0.896482 O\n0.105414 0.484787 0.103670 O\n0.103911 0.480605 0.606933 O\n0.107549 0.983479 0.105862 O\n0.103235 0.975910 0.610365 O\n0.613541 0.486644 0.110670 O\n0.606939 0.482634 0.604280 O\n0.604518 0.985626 0.094711 O\n0.599780 0.980177 0.599778 O\n0.008623 0.375504 0.276311 O\n0.012704 0.375608 0.785819 O\n0.007024 0.874308 0.284314 O\n0.012237 0.873784 0.789042 O\n0.497142 0.379424 0.280637 O\n0.507452 0.375315 0.771459 O\n0.507176 0.872007 0.298453 O\n0.508605 0.874434 0.784888 O\n0.495146 0.125191 0.716647 O\n0.492723 0.627356 0.209752 O\n0.489006 0.624772 0.712998 O\n0.998228 0.127746 0.216422 O\n0.987582 0.123489 0.725435 O\n0.990801 0.625955 0.213322 O\n0.987761 0.625109 0.710653 O\n0.227087 0.147586 0.053005 O\n0.252790 0.117384 0.517901 O\n0.237238 0.626024 0.037487 O\n0.235171 0.626937 0.540126 O\n0.749092 0.122608 0.036498 O\n0.746434 0.126513 0.540832 O\n0.744030 0.627194 0.036319 O\n0.743923 0.623877 0.539588 O\n0.264030 0.374733 0.475300 O\n0.250736 0.359710 0.007816 O\n0.271014 0.876116 0.459396 O\n0.263311 0.878273 0.966097 O\n0.757968 0.375653 0.460081 O\n0.749387 0.375768 0.966350 O\n0.754209 0.874076 0.462672 O\n0.756101 0.874280 0.960348 O\n",
"nsites": 156,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.177007499544505,
"density_atomic": 0.08497831393812087,
"volume": 1835.7624759841126,
"volume_molar": 7.086679507886183,
"formula_full": "Sr4 Ca28 Ti12 Mn20 O92",
"formula_reduced": "SrCa7Ti3Mn5O23",
"formula_anonymous": "AB3C5D7E23",
"energy": -1248.49985897,
"energy_per_atom": -8.003204224166668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1151.93585897,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 68.0001789,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.107000Z",
"spacegroup": 1
},
{
"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,
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"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-1199396",
"created_at": "2022-09-04T14:48:28.821808Z",
"structure_string": "Cu8 H96 C24 S24 N48 Cl8\n1.0\n13.840143 0.000000 0.000000\n0.000000 13.840143 0.000000\n0.000000 -0.000000 13.984672\nCu H C S N Cl\n8 96 24 24 48 8\ndirect\n0.471384 0.152564 0.338697 Cu\n0.528616 0.847436 0.838697 Cu\n0.652564 0.028616 0.588697 Cu\n0.347436 0.971384 0.088697 Cu\n0.847436 0.528616 0.161303 Cu\n0.152564 0.471384 0.661303 Cu\n0.028616 0.652564 0.411303 Cu\n0.971384 0.347436 0.911303 Cu\n0.519747 0.456435 0.375872 H\n0.480253 0.543565 0.875872 H\n0.956435 0.980253 0.625872 H\n0.043565 0.019747 0.125872 H\n0.543565 0.480253 0.124128 H\n0.456435 0.519747 0.624128 H\n0.980253 0.956435 0.374128 H\n0.019747 0.043565 0.874128 H\n0.539116 0.335287 0.340423 H\n0.460884 0.664713 0.840423 H\n0.835287 0.960884 0.590423 H\n0.164713 0.039116 0.090423 H\n0.664713 0.460884 0.159577 H\n0.335287 0.539116 0.659577 H\n0.960884 0.835287 0.409577 H\n0.039116 0.164713 0.909577 H\n0.494619 0.827333 0.404615 H\n0.505381 0.172667 0.904615 H\n0.327333 0.005381 0.654615 H\n0.672667 0.994619 0.154615 H\n0.172667 0.505381 0.095385 H\n0.827333 0.494619 0.595385 H\n0.005381 0.327333 0.345385 H\n0.994619 0.672667 0.845385 H\n0.501413 0.954705 0.406823 H\n0.498587 0.045295 0.906823 H\n0.454705 0.998587 0.656823 H\n0.545295 0.001413 0.156823 H\n0.045295 0.498587 0.093177 H\n0.954705 0.501413 0.593177 H\n0.998587 0.454705 0.343177 H\n0.001413 0.545295 0.843177 H\n0.638730 0.269860 0.020114 H\n0.361270 0.730140 0.520114 H\n0.769860 0.861270 0.270114 H\n0.230140 0.138730 0.770114 H\n0.730140 0.361270 0.479886 H\n0.269860 0.638730 0.979886 H\n0.861270 0.769860 0.729886 H\n0.138730 0.230140 0.229886 H\n0.718748 0.211269 0.098998 H\n0.281252 0.788731 0.598998 H\n0.711269 0.781252 0.348998 H\n0.288731 0.218748 0.848998 H\n0.788731 0.281252 0.401002 H\n0.211269 0.718748 0.901002 H\n0.781252 0.711269 0.651002 H\n0.218748 0.288731 0.151002 H\n0.412639 0.748968 0.292511 H\n0.587361 0.251032 0.792511 H\n0.248968 0.087361 0.542511 H\n0.751032 0.912639 0.042511 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C\n0.101989 0.874273 0.391274 C\n0.898011 0.125727 0.891274 C\n0.395826 0.006002 0.243110 S\n0.604174 0.993998 0.743110 S\n0.506002 0.104174 0.493110 S\n0.493998 0.895826 0.993110 S\n0.993998 0.604174 0.256890 S\n0.006002 0.395826 0.756890 S\n0.104174 0.506002 0.506890 S\n0.895826 0.493998 0.006890 S\n0.348135 0.264378 0.326249 S\n0.651865 0.735622 0.826249 S\n0.764378 0.151865 0.576249 S\n0.235622 0.848135 0.076249 S\n0.735622 0.651865 0.173751 S\n0.264378 0.348135 0.673751 S\n0.151865 0.764378 0.423751 S\n0.848135 0.235622 0.923751 S\n0.610863 0.183497 0.261475 S\n0.389137 0.816503 0.761475 S\n0.683497 0.889137 0.511475 S\n0.316503 0.110863 0.011475 S\n0.816503 0.389137 0.238525 S\n0.183497 0.610863 0.738525 S\n0.889137 0.683497 0.488525 S\n0.110863 0.316503 0.988525 S\n0.493244 0.389878 0.358921 N\n0.506756 0.610122 0.858921 N\n0.889878 0.006756 0.608921 N\n0.110122 0.993244 0.108921 N\n0.610122 0.506756 0.141079 N\n0.389878 0.493244 0.641079 N\n0.006756 0.889878 0.391079 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N\n0.340606 0.447810 0.382976 N\n0.659394 0.552190 0.882976 N\n0.947810 0.159394 0.632976 N\n0.052190 0.840606 0.132976 N\n0.552190 0.659394 0.117024 N\n0.447810 0.340606 0.617024 N\n0.159394 0.947810 0.367024 N\n0.840606 0.052190 0.867024 N\n0.531841 0.350033 0.910534 Cl\n0.468159 0.649967 0.410534 Cl\n0.850033 0.968159 0.160534 Cl\n0.149967 0.031841 0.660534 Cl\n0.649967 0.468159 0.589466 Cl\n0.350033 0.531841 0.089466 Cl\n0.968159 0.850033 0.839466 Cl\n0.031841 0.149967 0.339466 Cl\n",
"nsites": 208,
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"elements": [
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"C",
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],
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"density": 1.6234291994726844,
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"formula_full": "Cu8 H96 C24 S24 N48 Cl8",
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"updated_at": "2021-11-28T01:39:49.216000Z",
"spacegroup": 96
},
{
"id": "mp-1099704",
"created_at": "2022-09-04T14:48:05.722489Z",
"structure_string": "La28 Sm4 Mn28 Fe4 O80\n1.0\n-0.000779 0.002265 11.407891\n11.854325 0.002326 -0.000630\n-5.923710 15.759674 -5.700065\nLa Sm Mn Fe O\n28 4 28 4 80\ndirect\n0.296010 0.062468 0.110162 La\n0.298773 0.064526 0.611133 La\n0.298750 0.564976 0.611877 La\n0.798659 0.064940 0.611709 La\n0.802608 0.565477 0.109530 La\n0.798949 0.565047 0.612118 La\n0.187042 0.433726 0.387788 La\n0.183872 0.436572 0.891145 La\n0.186127 0.934495 0.386530 La\n0.188094 0.934600 0.888864 La\n0.686791 0.435256 0.387734 La\n0.686244 0.934685 0.387585 La\n0.686704 0.936895 0.891005 La\n0.047151 0.294248 0.111232 La\n0.048859 0.297646 0.612219 La\n0.048424 0.796613 0.611407 La\n0.548867 0.294670 0.110549 La\n0.548802 0.298537 0.613602 La\n0.550057 0.796849 0.111067 La\n0.548896 0.796320 0.611682 La\n0.436996 0.202754 0.387667 La\n0.440334 0.205748 0.888896 La\n0.435832 0.702047 0.386142 La\n0.438544 0.704108 0.889546 La\n0.935250 0.202129 0.386542 La\n0.934845 0.205067 0.889777 La\n0.935933 0.702895 0.387117 La\n0.934054 0.704062 0.890259 La\n0.292336 0.566320 0.109985 Sm\n0.797340 0.066262 0.109850 Sm\n0.689884 0.434469 0.891398 Sm\n0.046708 0.794104 0.110386 Sm\n0.001282 0.000044 0.499497 Mn\n0.001405 0.499860 0.499663 Mn\n0.501120 0.999747 0.499504 Mn\n0.503112 0.502084 0.001595 Mn\n0.501389 0.499906 0.499812 Mn\n0.252603 0.250851 0.001292 Mn\n0.250945 0.249475 0.499362 Mn\n0.251521 0.750052 0.001149 Mn\n0.251452 0.749643 0.499517 Mn\n0.752390 0.250134 0.000952 Mn\n0.751236 0.250201 0.500124 Mn\n0.750852 0.749709 0.499402 Mn\n0.103829 0.096155 0.247271 Mn\n0.108726 0.100589 0.751161 Mn\n0.109096 0.598764 0.248964 Mn\n0.107948 0.598964 0.751095 Mn\n0.608214 0.098274 0.248514 Mn\n0.608417 0.100551 0.750610 Mn\n0.604085 0.598593 0.246441 Mn\n0.608487 0.598866 0.752425 Mn\n0.357218 0.400998 0.247705 Mn\n0.359919 0.401326 0.751972 Mn\n0.354740 0.897467 0.247179 Mn\n0.358357 0.901697 0.750688 Mn\n0.856931 0.400162 0.248841 Mn\n0.856141 0.401253 0.751514 Mn\n0.858259 0.901067 0.247309 Mn\n0.857977 0.901468 0.751379 Mn\n0.003010 0.998594 0.001666 Fe\n0.002969 0.501408 0.001652 Fe\n0.504011 0.999936 0.000299 Fe\n0.754495 0.751793 0.000846 Fe\n0.109531 0.116304 0.472933 O\n0.110211 0.115272 0.976668 O\n0.109495 0.617112 0.473633 O\n0.110202 0.618921 0.979947 O\n0.609660 0.116195 0.472920 O\n0.609593 0.118899 0.975671 O\n0.609877 0.617490 0.474682 O\n0.615595 0.619494 0.974189 O\n0.135448 0.386075 0.026301 O\n0.136140 0.383213 0.525906 O\n0.132056 0.880114 0.028442 O\n0.135690 0.882750 0.524594 O\n0.636029 0.383423 0.023898 O\n0.635498 0.382923 0.525920 O\n0.639710 0.889249 0.025823 O\n0.636321 0.883492 0.525669 O\n0.359604 0.106650 0.473694 O\n0.363906 0.106504 0.975734 O\n0.360067 0.606986 0.474067 O\n0.359165 0.605477 0.973172 O\n0.860135 0.107597 0.474338 O\n0.861517 0.105964 0.977628 O\n0.860070 0.607371 0.474036 O\n0.859602 0.604590 0.974096 O\n0.384979 0.399488 0.030596 O\n0.385424 0.391585 0.524387 O\n0.387719 0.891541 0.025504 O\n0.386529 0.892456 0.526157 O\n0.885833 0.391013 0.021762 O\n0.885967 0.392817 0.525704 O\n0.888266 0.892979 0.029656 O\n0.885264 0.891632 0.524203 O\n0.104489 0.121859 0.140694 O\n0.104320 0.121411 0.641121 O\n0.106937 0.623087 0.140766 O\n0.104161 0.621311 0.641484 O\n0.612866 0.121166 0.141342 O\n0.604118 0.122389 0.640915 O\n0.612795 0.623570 0.140778 O\n0.604835 0.620127 0.642471 O\n0.462774 0.379411 0.357760 O\n0.474306 0.379899 0.859219 O\n0.460473 0.878141 0.357981 O\n0.461058 0.879400 0.859995 O\n0.962659 0.378308 0.358532 O\n0.962336 0.379533 0.860253 O\n0.962904 0.878490 0.357039 O\n0.962129 0.879238 0.860850 O\n0.356155 0.266568 0.140944 O\n0.355012 0.270288 0.641551 O\n0.358176 0.764929 0.140435 O\n0.354322 0.770064 0.641296 O\n0.853913 0.268014 0.140234 O\n0.853180 0.270628 0.641804 O\n0.861913 0.769761 0.140324 O\n0.854713 0.770367 0.641590 O\n0.211110 0.227343 0.356994 O\n0.216471 0.231577 0.860546 O\n0.214336 0.730315 0.358492 O\n0.212481 0.730597 0.860143 O\n0.712778 0.230266 0.358349 O\n0.713956 0.231964 0.859862 O\n0.709829 0.728624 0.357423 O\n0.711917 0.732373 0.860868 O\n0.422738 0.066427 0.249110 O\n0.422996 0.070056 0.750562 O\n0.415521 0.569204 0.243724 O\n0.421948 0.569351 0.750082 O\n0.915870 0.069852 0.244433 O\n0.923069 0.069819 0.750848 O\n0.924384 0.567892 0.249376 O\n0.921982 0.568802 0.750973 O\n0.172837 0.430457 0.249729 O\n0.173673 0.430954 0.751430 O\n0.166051 0.925171 0.244031 O\n0.172479 0.931639 0.750368 O\n0.671498 0.431734 0.249251 O\n0.672505 0.431392 0.756377 O\n0.673797 0.930514 0.249560 O\n0.672258 0.931994 0.750263 O\n",
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"elements": [
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"Sm",
"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-La-Mn-O-Sm",
"density": 5.867988877316113,
"density_atomic": 0.06755692200792025,
"volume": 2131.5358325993257,
"volume_molar": 8.91417279090065,
"formula_full": "La28 Sm4 Mn28 Fe4 O80",
"formula_reduced": "La7SmMn7FeO20",
"formula_anonymous": "ABC7D7E20",
"energy": -1261.3592584,
"energy_per_atom": -8.759439294444444,
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"energy_uncorrected": -1150.6712584,
"band_gap": 0.0013000000000005,
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"updated_at": "2021-11-28T01:38:28.983000Z",
"spacegroup": 1
},
{
"id": "mp-1099885",
"created_at": "2022-09-04T14:41:07.095013Z",
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},
{
"id": "mp-1100028",
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{
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{
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{
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{
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{
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O\n0.702127 0.054719 0.084587 O\n0.873896 0.312085 0.246140 O\n0.872193 0.329235 0.805829 O\n0.763055 0.042156 0.307356 O\n0.985251 0.340822 0.024623 O\n0.958600 0.240583 0.697670 O\n0.870212 0.035009 0.425255 O\n0.984481 0.314599 0.344216 O\n0.902880 0.076833 0.970740 O\n0.977312 0.249617 0.590387 O\n",
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"nelements": 4,
"elements": [
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],
"chemical_system": "Fe-Li-O-Si",
"density": 2.924809051007652,
"density_atomic": 0.07961257775220422,
"volume": 2110.2193239227026,
"volume_molar": 7.5643082161515185,
"formula_full": "Li24 Fe24 Si24 O96",
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"updated_at": "2021-11-28T01:38:14.255000Z",
"spacegroup": 169
},
{
"id": "mp-1076179",
"created_at": "2022-09-04T14:47:27.266925Z",
"structure_string": "La24 Sm8 V12 Cr20 O80\n1.0\n-0.013113 -0.008993 11.041624\n11.369608 -0.003245 -0.014325\n-5.683124 16.063270 -5.526755\nLa Sm V Cr O\n24 8 12 20 80\ndirect\n0.313481 0.061325 0.621831 La\n0.305383 0.560798 0.622439 La\n0.811046 0.062699 0.622372 La\n0.814745 0.558765 0.620163 La\n0.197919 0.438053 0.384556 La\n0.183165 0.438427 0.876720 La\n0.193207 0.937747 0.381656 La\n0.688787 0.436575 0.380405 La\n0.694031 0.939747 0.383055 La\n0.689165 0.939210 0.878665 La\n0.061207 0.304619 0.116901 La\n0.061530 0.305636 0.619580 La\n0.062399 0.813308 0.620746 La\n0.558273 0.307865 0.120211 La\n0.559714 0.312250 0.624369 La\n0.556785 0.813735 0.119292 La\n0.560743 0.810483 0.622173 La\n0.442628 0.190770 0.381170 La\n0.439333 0.188437 0.877664 La\n0.441432 0.691935 0.379684 La\n0.430270 0.684557 0.877184 La\n0.938014 0.191520 0.377206 La\n0.934040 0.184437 0.876243 La\n0.938068 0.690171 0.377252 La\n0.298841 0.058166 0.114891 Sm\n0.304305 0.559791 0.115631 Sm\n0.804866 0.060725 0.114387 Sm\n0.806173 0.564111 0.117534 Sm\n0.190706 0.941125 0.883863 Sm\n0.691277 0.441016 0.884014 Sm\n0.055666 0.804071 0.116108 Sm\n0.943583 0.695276 0.884573 Sm\n0.119635 0.130041 0.751801 V\n0.112720 0.632389 0.751412 V\n0.608767 0.130687 0.248568 V\n0.616103 0.128947 0.751130 V\n0.612240 0.626719 0.247823 V\n0.609763 0.622900 0.752158 V\n0.367318 0.375440 0.248417 V\n0.363636 0.367414 0.751245 V\n0.361984 0.866093 0.751561 V\n0.855324 0.380846 0.248073 V\n0.863383 0.373548 0.751992 V\n0.854270 0.883245 0.247949 V\n0.004329 0.000224 0.000779 Cr\n0.003598 0.999676 0.498933 Cr\n0.003947 0.499360 0.000149 Cr\n0.002117 0.500625 0.498030 Cr\n0.503215 0.000770 0.001115 Cr\n0.503650 0.000147 0.499865 Cr\n0.504226 0.500657 0.000934 Cr\n0.504800 0.501213 0.501890 Cr\n0.253737 0.250546 0.000071 Cr\n0.252955 0.249880 0.500105 Cr\n0.253607 0.749764 0.001624 Cr\n0.253503 0.749620 0.499765 Cr\n0.753441 0.253863 0.001925 Cr\n0.753366 0.249585 0.499983 Cr\n0.754331 0.751062 0.999999 Cr\n0.752612 0.748237 0.499010 Cr\n0.122492 0.122359 0.249779 Cr\n0.121126 0.623580 0.248109 Cr\n0.369948 0.869871 0.247654 Cr\n0.879628 0.863779 0.748998 Cr\n0.113952 0.115654 0.475318 O\n0.116072 0.112764 0.971662 O\n0.114753 0.615472 0.474935 O\n0.112729 0.613321 0.972786 O\n0.615488 0.113045 0.474377 O\n0.614321 0.115533 0.975859 O\n0.614417 0.611962 0.473741 O\n0.614489 0.610448 0.971363 O\n0.142540 0.387024 0.026112 O\n0.139251 0.387834 0.523701 O\n0.141659 0.879540 0.028523 O\n0.140109 0.885818 0.522124 O\n0.642405 0.391664 0.030782 O\n0.638896 0.384162 0.522763 O\n0.640247 0.889026 0.026206 O\n0.639301 0.884096 0.523558 O\n0.366376 0.112612 0.476513 O\n0.362933 0.109405 0.975604 O\n0.369338 0.614893 0.478639 O\n0.363890 0.608272 0.974149 O\n0.866680 0.112244 0.476462 O\n0.861958 0.116037 0.976168 O\n0.862760 0.609138 0.471405 O\n0.866413 0.606672 0.973555 O\n0.391046 0.394694 0.031270 O\n0.389521 0.391313 0.526068 O\n0.387055 0.895740 0.029016 O\n0.390256 0.887578 0.523728 O\n0.889207 0.397813 0.030254 O\n0.889296 0.387231 0.521871 O\n0.893298 0.895832 0.031703 O\n0.888978 0.886581 0.521975 O\n0.091522 0.105413 0.129462 O\n0.069684 0.098267 0.623022 O\n0.088491 0.605049 0.124056 O\n0.060803 0.604568 0.622758 O\n0.583630 0.101876 0.123368 O\n0.569805 0.101448 0.622912 O\n0.579274 0.608791 0.123251 O\n0.580741 0.602176 0.626427 O\n0.439028 0.397537 0.375873 O\n0.455347 0.396335 0.878286 O\n0.441574 0.899033 0.373380 O\n0.445278 0.894196 0.879130 O\n0.951291 0.399038 0.372789 O\n0.947091 0.393141 0.878164 O\n0.947058 0.899779 0.373265 O\n0.958411 0.891720 0.871871 O\n0.316699 0.264538 0.123059 O\n0.318525 0.271161 0.622991 O\n0.326215 0.765473 0.124724 O\n0.316434 0.771353 0.622828 O\n0.828551 0.268960 0.126294 O\n0.821017 0.274408 0.623923 O\n0.855800 0.769305 0.136943 O\n0.821272 0.769666 0.623221 O\n0.196239 0.223688 0.374972 O\n0.203934 0.233700 0.878532 O\n0.198927 0.725416 0.374391 O\n0.197159 0.734873 0.878842 O\n0.697498 0.225937 0.376268 O\n0.695417 0.235788 0.878680 O\n0.690805 0.727301 0.375431 O\n0.724686 0.730266 0.863575 O\n0.422910 0.061484 0.243717 O\n0.443190 0.037779 0.749809 O\n0.428419 0.550494 0.243278 O\n0.437856 0.538474 0.747216 O\n0.923363 0.056898 0.243044 O\n0.944351 0.048787 0.748289 O\n0.923656 0.554776 0.243794 O\n0.937447 0.554600 0.757162 O\n0.182804 0.434902 0.250891 O\n0.191380 0.459835 0.748887 O\n0.173938 0.928942 0.246279 O\n0.190123 0.952863 0.757098 O\n0.682575 0.454817 0.251551 O\n0.688845 0.452852 0.757114 O\n0.678978 0.955122 0.252742 O\n0.697774 0.953319 0.750867 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"La",
"Sm",
"V",
"Cr",
"O"
],
"chemical_system": "Cr-La-O-Sm-V",
"density": 6.151695678087466,
"density_atomic": 0.07143590180680427,
"volume": 2015.793128634991,
"volume_molar": 8.43013191922271,
"formula_full": "La24 Sm8 V12 Cr20 O80",
"formula_reduced": "La6Sm2V3Cr5O20",
"formula_anonymous": "A2B3C5D6E20",
"energy": -1265.14322037,
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"band_gap": 0.0,
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"total_magnetization": 114.3377581,
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"updated_at": "2021-11-28T01:38:10.143000Z",
"spacegroup": 1
}
]
}