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{
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{
"id": "mp-1099907",
"created_at": "2022-09-04T14:45:28.605371Z",
"structure_string": "Ca28 Mg4 Fe4 Co28 O80\n1.0\n-0.008290 -0.045491 10.627002\n11.086471 0.008184 -0.010355\n-5.527805 14.955474 -5.371534\nCa Mg Fe Co O\n28 4 4 28 80\ndirect\n0.307225 0.066257 0.606093 Ca\n0.299411 0.568226 0.606821 Ca\n0.805777 0.062841 0.607327 Ca\n0.807906 0.563005 0.110114 Ca\n0.801909 0.564694 0.607421 Ca\n0.190473 0.430228 0.388450 Ca\n0.201863 0.436919 0.898175 Ca\n0.196670 0.938007 0.385570 Ca\n0.193844 0.937228 0.895070 Ca\n0.697789 0.430973 0.390153 Ca\n0.700947 0.432095 0.894482 Ca\n0.696587 0.935794 0.389797 Ca\n0.693827 0.937432 0.893053 Ca\n0.053801 0.295876 0.111871 Ca\n0.051920 0.289948 0.605107 Ca\n0.050155 0.792192 0.607894 Ca\n0.558333 0.293929 0.111336 Ca\n0.555475 0.289414 0.606219 Ca\n0.553844 0.787831 0.110550 Ca\n0.554273 0.794085 0.607577 Ca\n0.445832 0.198152 0.384234 Ca\n0.450862 0.208658 0.893810 Ca\n0.443753 0.708080 0.385240 Ca\n0.440887 0.710091 0.892044 Ca\n0.946842 0.201490 0.387215 Ca\n0.944109 0.205243 0.890629 Ca\n0.943501 0.707243 0.389027 Ca\n0.946491 0.710122 0.895008 Ca\n0.287477 0.075569 0.116113 Mg\n0.280956 0.577917 0.119092 Mg\n0.783314 0.080726 0.114777 Mg\n0.029785 0.785531 0.115886 Mg\n0.103626 0.592182 0.751680 Fe\n0.609234 0.593357 0.751471 Fe\n0.357221 0.408443 0.751303 Fe\n0.356609 0.910250 0.750927 Fe\n0.009490 0.003444 0.009499 Co\n0.005065 0.999740 0.498293 Co\n0.011125 0.504141 0.005051 Co\n0.003304 0.499960 0.499383 Co\n0.507643 0.002509 0.004942 Co\n0.504338 0.999383 0.497469 Co\n0.508976 0.500326 0.002652 Co\n0.503269 0.498018 0.497098 Co\n0.260078 0.254918 0.006905 Co\n0.254963 0.249296 0.499084 Co\n0.260193 0.751297 0.006896 Co\n0.254093 0.750410 0.498403 Co\n0.759958 0.250182 0.003838 Co\n0.753489 0.248201 0.497806 Co\n0.759356 0.753469 0.003645 Co\n0.751778 0.748324 0.496448 Co\n0.099745 0.087072 0.241682 Co\n0.108773 0.097288 0.751876 Co\n0.110664 0.598706 0.249409 Co\n0.601631 0.091037 0.244961 Co\n0.611637 0.095187 0.749951 Co\n0.602476 0.592670 0.244591 Co\n0.357200 0.401320 0.245487 Co\n0.346818 0.896040 0.238780 Co\n0.858359 0.401163 0.249398 Co\n0.860209 0.402780 0.752110 Co\n0.857210 0.908433 0.246103 Co\n0.858758 0.903899 0.751620 Co\n0.124731 0.115773 0.485612 O\n0.126111 0.133013 0.989154 O\n0.119138 0.615463 0.481573 O\n0.127784 0.629615 0.989977 O\n0.623062 0.115105 0.483608 O\n0.625740 0.122687 0.988032 O\n0.616998 0.612457 0.483141 O\n0.628979 0.631751 0.988490 O\n0.155210 0.406863 0.032244 O\n0.135000 0.377132 0.512529 O\n0.144917 0.900026 0.023668 O\n0.136098 0.873450 0.509995 O\n0.640585 0.383295 0.015683 O\n0.634306 0.375636 0.513496 O\n0.644742 0.897552 0.024435 O\n0.630784 0.874401 0.508222 O\n0.373687 0.119768 0.482855 O\n0.377834 0.108531 0.989403 O\n0.365985 0.622012 0.481295 O\n0.375968 0.611937 0.982737 O\n0.873185 0.119654 0.483649 O\n0.878571 0.109449 0.994421 O\n0.869546 0.618661 0.483565 O\n0.878358 0.614075 0.988628 O\n0.388180 0.374726 0.016081 O\n0.382172 0.387382 0.506918 O\n0.386384 0.881912 0.022078 O\n0.385025 0.886135 0.511539 O\n0.893985 0.381328 0.017408 O\n0.882210 0.384193 0.512238 O\n0.898848 0.876378 0.028110 O\n0.883588 0.884215 0.510165 O\n0.111387 0.113846 0.143801 O\n0.087921 0.103436 0.642653 O\n0.096246 0.623314 0.144299 O\n0.088363 0.606111 0.641344 O\n0.607894 0.110899 0.143848 O\n0.589909 0.101370 0.640759 O\n0.601593 0.601297 0.139524 O\n0.587095 0.603759 0.638798 O\n0.443460 0.393021 0.354946 O\n0.452434 0.395625 0.862211 O\n0.432979 0.899471 0.351218 O\n0.451779 0.895591 0.862539 O\n0.942576 0.391760 0.357810 O\n0.951223 0.395650 0.861587 O\n0.945567 0.900438 0.355263 O\n0.947424 0.899195 0.863009 O\n0.343507 0.268821 0.142504 O\n0.343370 0.286502 0.641242 O\n0.348297 0.762629 0.141165 O\n0.338667 0.786402 0.639157 O\n0.839020 0.275107 0.143087 O\n0.839170 0.287283 0.643713 O\n0.851936 0.780539 0.144435 O\n0.835489 0.788756 0.641562 O\n0.183279 0.201693 0.353096 O\n0.197034 0.214612 0.862020 O\n0.196025 0.717831 0.356668 O\n0.197373 0.718946 0.862332 O\n0.681657 0.207890 0.355079 O\n0.702793 0.210388 0.859821 O\n0.684339 0.711745 0.353643 O\n0.704535 0.720041 0.863019 O\n0.411367 0.056517 0.231806 O\n0.427493 0.070265 0.750830 O\n0.412891 0.560354 0.234190 O\n0.425308 0.570779 0.751130 O\n0.911108 0.066623 0.233027 O\n0.925780 0.066965 0.750981 O\n0.930671 0.561762 0.249187 O\n0.921963 0.569406 0.751891 O\n0.178026 0.437014 0.249227 O\n0.175017 0.431160 0.751742 O\n0.158212 0.918051 0.231745 O\n0.175256 0.932713 0.751775 O\n0.677170 0.434565 0.249995 O\n0.675507 0.431807 0.751848 O\n0.675527 0.932425 0.247628 O\n0.675530 0.931806 0.750982 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Ca",
"Mg",
"Fe",
"Co",
"O"
],
"chemical_system": "Ca-Co-Fe-Mg-O",
"density": 4.126305580303811,
"density_atomic": 0.08182926800132688,
"volume": 1759.7615561911787,
"volume_molar": 7.3593970801527275,
"formula_full": "Ca28 Mg4 Fe4 Co28 O80",
"formula_reduced": "Ca7MgFeCo7O20",
"formula_anonymous": "ABC7D7E20",
"energy": -1001.47246104,
"energy_per_atom": -6.954669868333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -891.62446104,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 112.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:10.298000Z",
"spacegroup": 1
},
{
"id": "mp-720721",
"created_at": "2022-09-04T14:45:52.707346Z",
"structure_string": "Si4 H72 C16 N32 O16 F24\n1.0\n9.343024 0.000000 0.000000\n0.000000 9.343024 0.000000\n0.000000 0.000000 17.990728\nSi H C N O F\n4 72 16 32 16 24\ndirect\n0.678393 0.321607 0.750000 Si\n0.321607 0.678393 0.250000 Si\n0.821607 0.821607 0.500000 Si\n0.178393 0.178393 0.000000 Si\n0.664444 0.335556 0.250000 H\n0.335556 0.664444 0.750000 H\n0.835556 0.835556 0.000000 H\n0.164444 0.164444 0.500000 H\n0.917522 0.082478 0.250000 H\n0.082478 0.917522 0.750000 H\n0.582478 0.582478 0.000000 H\n0.417522 0.417522 0.500000 H\n0.845124 0.423559 0.586127 H\n0.154876 0.576442 0.086127 H\n0.923558 0.654876 0.336127 H\n0.076441 0.345124 0.836127 H\n0.576442 0.154876 0.913873 H\n0.423559 0.845124 0.413873 H\n0.654876 0.923558 0.663873 H\n0.345124 0.076441 0.163873 H\n0.922427 0.473929 0.502793 H\n0.077573 0.526071 0.002793 H\n0.973929 0.577573 0.252793 H\n0.026071 0.422427 0.752793 H\n0.526071 0.077573 0.997207 H\n0.473929 0.922427 0.497207 H\n0.577573 0.973929 0.747207 H\n0.422427 0.026071 0.247207 H\n0.888915 0.199975 0.636251 H\n0.111085 0.800025 0.136251 H\n0.699975 0.611085 0.386251 H\n0.300025 0.388915 0.886251 H\n0.800025 0.111085 0.863749 H\n0.199975 0.888915 0.363749 H\n0.611085 0.699975 0.613749 H\n0.388915 0.300025 0.113749 H\n0.014259 0.085429 0.595517 H\n0.985741 0.914571 0.095517 H\n0.585429 0.485741 0.345517 H\n0.414571 0.514259 0.845517 H\n0.914571 0.985741 0.904483 H\n0.085429 0.014259 0.404483 H\n0.485741 0.585429 0.654483 H\n0.514259 0.414571 0.154483 H\n0.706621 0.099923 0.436093 H\n0.293379 0.900077 0.936093 H\n0.599923 0.793379 0.186093 H\n0.400077 0.206621 0.686093 H\n0.900077 0.293379 0.063907 H\n0.099923 0.706621 0.563907 H\n0.793379 0.599923 0.813907 H\n0.206621 0.400077 0.313907 H\n0.614729 0.197109 0.366850 H\n0.385271 0.802891 0.866850 H\n0.697109 0.885271 0.116850 H\n0.302891 0.114729 0.616850 H\n0.802891 0.385271 0.133150 H\n0.197109 0.614729 0.633150 H\n0.885271 0.697109 0.883150 H\n0.114729 0.302891 0.383150 H\n0.661292 0.154007 0.560745 H\n0.338708 0.845993 0.060745 H\n0.654007 0.838708 0.310745 H\n0.345993 0.161292 0.810745 H\n0.845993 0.338708 0.939255 H\n0.154007 0.661292 0.439255 H\n0.838708 0.654007 0.689255 H\n0.161292 0.345993 0.189255 H\n0.548597 0.294634 0.585271 H\n0.451403 0.705366 0.085271 H\n0.794634 0.951403 0.335271 H\n0.205366 0.048597 0.835271 H\n0.705366 0.451403 0.914729 H\n0.294634 0.548597 0.414729 H\n0.951403 0.794634 0.664729 H\n0.048597 0.205366 0.164729 H\n0.985570 0.277390 0.541910 C\n0.014430 0.722610 0.041910 C\n0.777390 0.514430 0.291910 C\n0.222610 0.485570 0.791910 C\n0.722610 0.014430 0.958090 C\n0.277390 0.985570 0.458090 C\n0.514430 0.777390 0.708090 C\n0.485570 0.222610 0.208090 C\n0.567834 0.256933 0.472734 C\n0.432166 0.743067 0.972734 C\n0.756933 0.932166 0.222734 C\n0.243067 0.067834 0.722734 C\n0.743067 0.432166 0.027266 C\n0.256933 0.567834 0.527266 C\n0.932166 0.756933 0.777266 C\n0.067834 0.243067 0.277266 C\n0.907170 0.397596 0.541904 N\n0.092830 0.602404 0.041904 N\n0.897596 0.592830 0.291904 N\n0.102404 0.407170 0.791904 N\n0.602404 0.092830 0.958096 N\n0.397596 0.907170 0.458096 N\n0.592830 0.897596 0.708096 N\n0.407170 0.102404 0.208096 N\n0.966334 0.183149 0.596805 N\n0.033666 0.816851 0.096805 N\n0.683149 0.533666 0.346805 N\n0.316851 0.466334 0.846805 N\n0.816851 0.033666 0.903195 N\n0.183149 0.966334 0.403195 N\n0.533666 0.683149 0.653195 N\n0.466334 0.316851 0.153195 N\n0.636539 0.178870 0.421584 N\n0.363461 0.821130 0.921584 N\n0.678870 0.863461 0.171584 N\n0.321130 0.136539 0.671584 N\n0.821130 0.363461 0.078416 N\n0.178870 0.636539 0.578416 N\n0.863461 0.678870 0.828416 N\n0.136539 0.321130 0.328416 N\n0.590442 0.230708 0.545009 N\n0.409558 0.769292 0.045009 N\n0.730708 0.909558 0.295009 N\n0.269292 0.090442 0.795009 N\n0.769292 0.409558 0.954991 N\n0.230708 0.590442 0.454991 N\n0.909558 0.730708 0.704991 N\n0.090442 0.269292 0.204991 N\n0.077614 0.257333 0.488910 O\n0.922386 0.742667 0.988910 O\n0.757333 0.422386 0.238910 O\n0.242667 0.577614 0.738910 O\n0.742667 0.922386 0.011090 O\n0.257333 0.077614 0.511090 O\n0.422386 0.757333 0.761090 O\n0.577614 0.242667 0.261090 O\n0.480611 0.355885 0.450901 O\n0.519389 0.644115 0.950901 O\n0.855885 0.019389 0.200901 O\n0.144115 0.980611 0.700901 O\n0.644115 0.519389 0.049099 O\n0.355885 0.480611 0.549099 O\n0.019389 0.855885 0.799099 O\n0.980611 0.144115 0.299099 O\n0.535153 0.362526 0.693266 F\n0.464847 0.637474 0.193266 F\n0.862526 0.964847 0.443266 F\n0.137474 0.035153 0.943266 F\n0.637474 0.464847 0.806734 F\n0.362526 0.535153 0.306734 F\n0.964847 0.862526 0.556734 F\n0.035153 0.137474 0.056734 F\n0.789498 0.431630 0.697920 F\n0.210502 0.568370 0.197920 F\n0.931630 0.710502 0.447920 F\n0.068370 0.289498 0.947920 F\n0.568370 0.210502 0.802080 F\n0.431630 0.789498 0.302080 F\n0.710502 0.931630 0.552080 F\n0.289498 0.068370 0.052080 F\n0.721015 0.180689 0.692989 F\n0.278985 0.819311 0.192989 F\n0.680689 0.778985 0.442989 F\n0.319311 0.221015 0.942989 F\n0.819311 0.278985 0.807011 F\n0.180689 0.721015 0.307011 F\n0.778985 0.680689 0.557011 F\n0.221015 0.319311 0.057011 F\n",
"nsites": 164,
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"elements": [
"Si",
"H",
"C",
"N",
"O",
"F"
],
"chemical_system": "C-F-H-N-O-Si",
"density": 1.625437653571915,
"density_atomic": 0.10442877453095352,
"volume": 1570.4483820346766,
"volume_molar": 5.766744642028706,
"formula_full": "Si4 H72 C16 N32 O16 F24",
"formula_reduced": "SiH18C4N8(O2F3)2",
"formula_anonymous": "AB4C4D6E8F18",
"energy": -1001.31556051,
"energy_per_atom": -6.105582686036585,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -967.68356051,
"band_gap": 5.474,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0505147,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:21.285000Z",
"spacegroup": 92
},
{
"id": "mp-697226",
"created_at": "2022-09-04T14:45:20.809789Z",
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},
{
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{
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{
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{
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{
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{
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{
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}
]
}