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{
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"structure_string": "Si56 O112\n1.0\n4.244734 -12.530545 0.000000\n4.244734 12.530545 0.000000\n0.000000 0.000000 29.206762\nSi O\n56 112\ndirect\n0.418355 0.957208 0.549722 Si\n0.840062 0.793927 0.606261 Si\n0.201780 0.426067 0.454068 Si\n0.042792 0.581645 0.549722 Si\n0.340062 0.293927 0.893739 Si\n0.918355 0.457208 0.950278 Si\n0.263847 0.107982 0.051001 Si\n0.641428 0.992490 0.605950 Si\n0.926067 0.701780 0.954068 Si\n0.392018 0.236153 0.448999 Si\n0.858572 0.507510 0.105950 Si\n0.962014 0.676390 0.200350 Si\n0.507510 0.858572 0.894050 Si\n0.194774 0.167005 0.200296 Si\n0.892018 0.736153 0.051001 Si\n0.537986 0.823610 0.700350 Si\n0.793927 0.840062 0.393739 Si\n0.107982 0.263847 0.948999 Si\n0.176390 0.462014 0.700350 Si\n0.805226 0.832995 0.799704 Si\n0.798220 0.573933 0.545932 Si\n0.206073 0.159938 0.606261 Si\n0.426067 0.201780 0.545932 Si\n0.659938 0.706073 0.106261 Si\n0.457208 0.918355 0.049722 Si\n0.823610 0.537986 0.299650 Si\n0.293927 0.340062 0.106261 Si\n0.706073 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O\n0.542226 0.882871 0.839166 O\n0.277388 0.133822 0.911104 O\n0.773508 0.800214 0.339378 O\n0.957774 0.617129 0.339166 O\n0.986438 0.458446 0.589779 O\n0.063038 0.936962 0.046453 O\n0.089997 0.410003 0.750000 O\n0.436962 0.563038 0.546453 O\n0.754850 0.693014 0.077737 O\n",
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"elements": [
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"chemical_system": "O-Si",
"density": 1.79830885388452,
"density_atomic": 0.05407237357407519,
"volume": 3106.947021104082,
"volume_molar": 11.137185889852068,
"formula_full": "Si56 O112",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -1404.51093211,
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"total_magnetization": 8.92e-05,
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"updated_at": "2021-11-28T01:36:26.308000Z",
"spacegroup": 64
},
{
"id": "mp-729560",
"created_at": "2022-09-04T14:47:23.371952Z",
"structure_string": "Sr40 P24 Br2 O96 F6\n1.0\n4.954719 -8.581825 0.000000\n4.954719 8.581825 0.000000\n0.000000 0.000000 29.416268\nSr P Br O F\n40 24 2 96 6\ndirect\n0.259804 0.988148 0.062612 Sr\n0.242979 0.991765 0.561644 Sr\n0.238646 0.993020 0.313421 Sr\n0.243220 0.991745 0.811693 Sr\n0.011852 0.271656 0.062612 Sr\n0.006980 0.245625 0.313421 Sr\n0.008235 0.251214 0.561644 Sr\n0.008255 0.251475 0.811693 Sr\n0.333333 0.666667 0.126433 Sr\n0.333333 0.666667 0.375170 Sr\n0.333333 0.666667 0.250850 Sr\n0.333333 0.666667 0.624744 Sr\n0.333333 0.666667 0.499312 Sr\n0.333333 0.666667 0.874722 Sr\n0.333333 0.666667 0.749136 Sr\n0.333333 0.666667 0.999426 Sr\n0.266497 0.254615 0.187232 Sr\n0.249778 0.241635 0.436470 Sr\n0.251465 0.243218 0.686688 Sr\n0.251052 0.242895 0.937055 Sr\n0.728344 0.740196 0.062612 Sr\n0.748525 0.756780 0.811693 Sr\n0.754375 0.761354 0.313421 Sr\n0.748786 0.757021 0.561644 Sr\n0.666667 0.333333 0.997697 Sr\n0.666667 0.333333 0.124466 Sr\n0.666667 0.333333 0.251960 Sr\n0.666667 0.333333 0.500021 Sr\n0.666667 0.333333 0.375320 Sr\n0.666667 0.333333 0.873721 Sr\n0.666667 0.333333 0.749649 Sr\n0.666667 0.333333 0.624157 Sr\n0.988118 0.733503 0.187232 Sr\n0.991858 0.750222 0.436470 Sr\n0.991753 0.748535 0.686688 Sr\n0.991844 0.748948 0.937055 Sr\n0.745385 0.011882 0.187232 Sr\n0.758365 0.008142 0.436470 Sr\n0.756782 0.008247 0.686688 Sr\n0.757105 0.008156 0.937055 Sr\n0.035378 0.406202 0.187641 P\n0.029653 0.398570 0.437794 P\n0.029342 0.397777 0.687606 P\n0.029624 0.397549 0.937447 P\n0.370824 0.964622 0.187641 P\n0.368917 0.970347 0.437794 P\n0.368435 0.970658 0.687606 P\n0.367925 0.970376 0.937447 P\n0.398278 0.365440 0.061749 P\n0.404410 0.373309 0.312957 P\n0.397710 0.368411 0.562565 P\n0.397713 0.368416 0.812637 P\n0.593798 0.629176 0.187641 P\n0.601430 0.631083 0.437794 P\n0.602223 0.631565 0.687606 P\n0.602451 0.632075 0.937447 P\n0.634560 0.032838 0.061749 P\n0.626691 0.031102 0.312957 P\n0.631589 0.029300 0.562565 P\n0.631584 0.029297 0.812637 P\n0.967162 0.601722 0.061749 P\n0.968898 0.595590 0.312957 P\n0.970700 0.602290 0.562565 P\n0.970703 0.602287 0.812637 P\n0.000000 0.000000 0.111180 Br\n0.000000 0.000000 0.236924 Br\n0.264995 0.913076 0.144643 O\n0.268149 0.910279 0.230819 O\n0.262216 0.918917 0.394998 O\n0.261533 0.919647 0.644882 O\n0.262118 0.918234 0.730538 O\n0.262263 0.917606 0.480587 O\n0.261113 0.918908 0.894723 O\n0.261421 0.917547 0.980326 O\n0.147146 0.667904 0.062795 O\n0.149425 0.668798 0.312878 O\n0.150847 0.670824 0.562818 O\n0.150853 0.670747 0.812857 O\n0.123240 0.588293 0.186537 O\n0.117105 0.580639 0.437615 O\n0.117318 0.579919 0.687496 O\n0.116654 0.579628 0.937642 O\n0.086924 0.351919 0.144643 O\n0.081083 0.343299 0.394998 O\n0.089721 0.357871 0.230819 O\n0.080353 0.341886 0.644882 O\n0.082394 0.344657 0.480587 O\n0.081092 0.342205 0.894723 O\n0.081766 0.343884 0.730538 O\n0.082453 0.343874 0.980326 O\n0.463534 0.882895 0.437615 O\n0.465053 0.876760 0.186537 O\n0.462973 0.883346 0.937642 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O\n0.737970 0.081798 0.605488 O\n0.738325 0.080248 0.769865 O\n0.737958 0.081794 0.855545 O\n0.000000 0.000000 0.442446 F\n0.000000 0.000000 0.337785 F\n0.000000 0.000000 0.563477 F\n0.000000 0.000000 0.688264 F\n0.000000 0.000000 0.813361 F\n0.000000 0.000000 0.939646 F\n",
"nsites": 168,
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"elements": [
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],
"chemical_system": "Br-F-O-P-Sr",
"density": 4.021200623473035,
"density_atomic": 0.06715726935314946,
"volume": 2501.5906932809403,
"volume_molar": 8.96722099931179,
"formula_full": "Sr40 P24 Br2 O96 F6",
"formula_reduced": "Sr20P12Br(O16F)3",
"formula_anonymous": "AB3C12D20E48",
"energy": -1256.84533233,
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"updated_at": "2021-11-28T01:38:05.905000Z",
"spacegroup": 143
},
{
"id": "mp-759776",
"created_at": "2022-09-04T14:41:35.530409Z",
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0.035459 Sb\n0.309505 0.486521 0.141429 Sb\n0.177019 0.690497 0.141426 Sb\n0.513482 0.822984 0.141437 Sb\n0.690495 0.513479 0.641429 Sb\n0.822981 0.309503 0.641426 Sb\n0.486518 0.177016 0.641437 Sb\n0.322757 0.500936 0.532699 Sb\n0.178178 0.677245 0.532696 Sb\n0.499067 0.821823 0.532701 Sb\n0.677243 0.499064 0.032699 Sb\n0.821822 0.322755 0.032696 Sb\n0.500933 0.178177 0.032701 Sb\n0.606589 0.382495 0.028976 N\n0.775910 0.393412 0.028966 N\n0.617502 0.224089 0.028958 N\n0.393411 0.617505 0.528976 N\n0.224090 0.606588 0.528966 N\n0.382498 0.775911 0.528958 N\n0.203796 0.104689 0.458439 N\n0.900895 0.796230 0.458397 N\n0.895320 0.099106 0.458422 N\n0.796204 0.895311 0.958439 N\n0.099105 0.203770 0.958397 N\n0.104680 0.900894 0.958422 N\n0.057101 0.106061 0.592788 N\n0.048958 0.942899 0.592802 N\n0.893933 0.951042 0.592842 N\n0.942899 0.893939 0.092788 N\n0.951042 0.057101 0.092802 N\n0.106067 0.048958 0.092842 N\n0.263471 0.214424 0.034427 N\n0.950958 0.736532 0.034426 N\n0.785577 0.049042 0.034429 N\n0.736529 0.785576 0.534427 N\n0.049042 0.263468 0.534426 N\n0.214423 0.950958 0.534429 N\n0.234187 0.271436 0.618967 N\n0.037238 0.765810 0.618974 N\n0.728567 0.962758 0.618977 N\n0.765813 0.728564 0.118967 N\n0.962762 0.234190 0.118974 N\n0.271433 0.037242 0.118977 N\n0.559426 0.283132 0.553953 N\n0.723704 0.440573 0.553929 N\n0.716865 0.276297 0.553936 N\n0.440574 0.716868 0.053953 N\n0.276296 0.559427 0.053929 N\n0.283135 0.723703 0.053936 N\n0.133102 0.202210 0.295749 N\n0.069107 0.866914 0.295756 N\n0.797830 0.930893 0.295768 N\n0.866898 0.797790 0.795749 N\n0.930893 0.133086 0.795756 N\n0.202170 0.069107 0.795768 N\n0.411202 0.312555 0.630207 N\n0.901347 0.588795 0.630194 N\n0.687447 0.098653 0.630195 N\n0.588798 0.687445 0.130207 N\n0.098653 0.411205 0.130194 N\n0.312553 0.901347 0.130195 N\n0.390091 0.452281 0.568017 N\n0.062190 0.609912 0.568021 N\n0.547720 0.937811 0.568024 N\n0.609909 0.547719 0.068017 N\n0.937810 0.390088 0.068021 N\n0.452280 0.062189 0.068024 N\n0.430415 0.364215 0.017079 N\n0.933796 0.569589 0.017066 N\n0.635792 0.066202 0.017070 N\n0.569585 0.635785 0.517079 N\n0.066204 0.430411 0.517066 N\n0.364208 0.933798 0.517070 N\n0.539970 0.405985 0.330831 N\n0.866031 0.460045 0.330822 N\n0.594015 0.133970 0.330821 N\n0.460030 0.594015 0.830831 N\n0.133969 0.539955 0.830822 N\n0.405985 0.866030 0.830821 N\n0.271279 0.381247 0.041784 N\n0.109968 0.728720 0.041776 N\n0.618756 0.890030 0.041788 N\n0.728721 0.618753 0.541784 N\n0.890032 0.271280 0.541776 N\n0.381244 0.109970 0.541788 N\n0.877088 0.424768 0.663743 N\n0.547675 0.122906 0.663737 N\n0.575230 0.452322 0.663750 N\n0.122912 0.575232 0.163743 N\n0.452325 0.877094 0.163737 N\n0.424770 0.547678 0.163750 N\n0.260698 0.456160 0.345468 N\n0.195454 0.739303 0.345466 N\n0.543858 0.804554 0.345476 N\n0.739302 0.543840 0.845468 N\n0.804546 0.260697 0.845466 N\n0.456142 0.195446 0.845476 N\n0.340712 0.294833 0.319926 N\n0.954127 0.659303 0.319924 N\n0.705182 0.045867 0.319927 N\n0.659288 0.705167 0.819926 N\n0.045873 0.340697 0.819924 N\n0.294818 0.954133 0.819927 N\n0.238016 0.468913 0.688207 N\n0.230895 0.761987 0.688201 N\n0.531083 0.769103 0.688218 N\n0.761984 0.531087 0.188207 N\n0.769105 0.238013 0.188201 N\n0.468917 0.230897 0.188218 N\n",
"nsites": 168,
"nelements": 3,
"elements": [
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],
"chemical_system": "N-Sb-Sr",
"density": 5.109626563306252,
"density_atomic": 0.05563396263349373,
"volume": 3019.738160784141,
"volume_molar": 10.824576346777151,
"formula_full": "Sr24 Sb48 N96",
"formula_reduced": "Sr(SbN2)2",
"formula_anonymous": "AB2C4",
"energy": -1049.44424559,
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"energy_uncorrected": -1014.78824559,
"band_gap": 1.1401999999999997,
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"is_magnetic": false,
"total_magnetization": 0.0369577,
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"updated_at": "2021-11-28T01:36:22.535000Z",
"spacegroup": 173
},
{
"id": "mp-707413",
"created_at": "2022-09-04T14:39:59.996223Z",
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0.143365 0.528116 H\n0.886613 0.876130 0.970534 H\n0.386884 0.623996 0.470514 H\n0.113188 0.123727 0.029430 H\n0.613153 0.375960 0.529408 H\n0.022430 0.293848 0.846425 H\n0.522715 0.206339 0.346450 H\n0.977308 0.706157 0.153650 H\n0.477439 0.793756 0.653615 H\n0.253962 0.284324 0.843696 H\n0.753686 0.215695 0.343696 H\n0.746276 0.715674 0.156377 H\n0.246255 0.784278 0.656361 H\n0.649337 0.127997 0.021121 H\n0.149390 0.372066 0.521115 H\n0.350622 0.872110 0.978903 H\n0.850611 0.627935 0.478885 H\n0.661897 0.375131 0.019550 H\n0.161862 0.124818 0.519549 H\n0.338070 0.624750 0.980478 H\n0.838119 0.875193 0.480450 H\n0.514212 0.257491 0.982299 H\n0.014241 0.242519 0.482290 H\n0.485772 0.742570 0.017732 H\n0.985744 0.757477 0.517701 H\n0.759606 0.239522 0.977617 H\n0.259589 0.260491 0.477611 H\n0.240464 0.760513 0.022354 H\n0.740414 0.739483 0.522384 H\n0.993278 0.500357 0.770400 H\n0.493318 0.999666 0.270385 H\n0.006631 0.499679 0.229599 H\n0.506690 0.000347 0.729625 H\n0.077669 0.655206 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H\n0.014820 0.249035 0.146347 H\n0.514827 0.250963 0.646347 H\n0.111301 0.628212 0.894522 H\n0.611312 0.871771 0.394541 H\n0.888695 0.371803 0.105493 H\n0.388653 0.128234 0.605482 H\n0.118969 0.874787 0.892702 H\n0.618966 0.625227 0.392694 H\n0.881028 0.125246 0.107318 H\n0.381022 0.374760 0.607295 H\n0.646775 0.249315 0.999638 N\n0.146797 0.250686 0.499639 N\n0.353332 0.750688 0.000330 N\n0.853193 0.749315 0.500334 N\n0.103775 0.526439 0.747911 N\n0.603730 0.973585 0.247893 N\n0.896224 0.473602 0.252079 N\n0.396238 0.026388 0.752093 N\n0.619333 0.061082 0.875951 N\n0.119329 0.438781 0.375945 N\n0.380679 0.938818 0.124075 N\n0.880674 0.561221 0.624056 N\n0.113174 0.748674 0.873818 N\n0.613193 0.751348 0.373810 N\n0.886815 0.251357 0.126213 N\n0.386767 0.248681 0.626205 N\n0.625801 0.557588 0.887769 O\n0.125832 0.941986 0.387649 O\n0.374147 0.442573 0.112297 O\n0.874151 0.057581 0.612357 O\n0.590948 0.563840 0.737586 O\n0.090561 0.936169 0.237701 O\n0.409077 0.436120 0.262402 O\n0.909159 0.063867 0.762330 O\n0.143307 0.239043 0.010482 O\n0.643447 0.261060 0.510594 O\n0.856964 0.760906 0.989345 O\n0.356699 0.739074 0.489376 O\n0.142523 0.246942 0.862728 O\n0.642587 0.252994 0.362627 O\n0.857430 0.752568 0.137424 O\n0.357456 0.747381 0.637349 O\n0.387290 0.738550 0.812533 F\n0.888019 0.761979 0.312534 F\n0.612884 0.261315 0.187470 F\n0.111791 0.238184 0.687435 F\n0.847840 0.376785 0.811523 F\n0.347133 0.122547 0.311543 F\n0.151837 0.623361 0.188462 F\n0.652859 0.877284 0.688400 F\n0.437735 0.326452 0.809836 F\n0.938458 0.172919 0.309874 F\n0.562537 0.673761 0.190132 F\n0.061897 0.827418 0.690121 F\n0.801271 0.785956 0.817245 F\n0.300689 0.714674 0.317225 F\n0.198498 0.213631 0.182775 F\n0.699119 0.285306 0.682756 F\n0.340932 0.033724 0.937262 F\n0.841966 0.467278 0.437276 F\n0.657875 0.967606 0.062758 F\n0.158351 0.532992 0.562691 F\n0.943167 0.465604 0.937204 F\n0.442214 0.033343 0.437167 F\n0.058205 0.533220 0.062874 F\n0.557669 0.966123 0.562821 F\n0.925871 0.057135 0.934477 F\n0.424646 0.443802 0.434471 F\n0.075504 0.943962 0.065553 F\n0.574981 0.556576 0.565469 F\n0.350422 0.451359 0.942033 F\n0.851502 0.047615 0.442010 F\n0.648326 0.547368 0.058035 F\n0.148823 0.952038 0.558003 F\n",
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"elements": [
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],
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"density": 1.9995897906346656,
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"volume_molar": 5.04025027242934,
"formula_full": "Cu8 H96 N16 O16 F32",
"formula_reduced": "CuH12N2(OF2)2",
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"energy": -836.2986823600002,
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"updated_at": "2021-11-28T01:34:46.495000Z",
"spacegroup": 14
},
{
"id": "mp-643670",
"created_at": "2022-09-04T14:39:59.841517Z",
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{
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{
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Cu\n0.277171 0.201011 0.347655 Cu\n0.952221 0.830718 0.198119 Cu\n0.969529 0.799095 0.319564 Cu\n0.452221 0.169282 0.801881 Cu\n0.252334 0.198214 0.014247 Cu\n0.246114 0.374502 0.083467 Cu\n0.970244 0.322551 0.687406 Cu\n0.263623 0.876092 0.597928 Cu\n0.763623 0.123908 0.402072 Cu\n0.362686 0.985155 0.593813 P\n0.106852 0.559249 0.064218 P\n0.839742 0.015199 0.072677 P\n0.370360 0.483307 0.419707 P\n0.805384 0.878013 0.475032 P\n0.350014 0.483147 0.083506 P\n0.405206 0.621277 0.367692 P\n0.868763 0.876671 0.141430 P\n0.913285 0.860323 0.373133 P\n0.144732 0.544723 0.725953 P\n0.898693 0.011440 0.739395 P\n0.368392 0.642063 0.136423 P\n0.367519 0.622387 0.700480 P\n0.640234 0.939490 0.719928 P\n0.305862 0.642274 0.469904 P\n0.105403 0.068713 0.939016 P\n0.348597 0.622473 0.032784 P\n0.410597 0.485072 0.752817 P\n0.606852 0.440751 0.935782 P\n0.299990 0.641969 0.803103 P\n0.142108 0.554059 0.390005 P\n0.368763 0.123329 0.858570 P\n0.850014 0.516853 0.916494 P\n0.795418 0.874462 0.807484 P\n0.867519 0.377613 0.299520 P\n0.295418 0.125538 0.192516 P\n0.642108 0.445941 0.609995 P\n0.413285 0.139677 0.626867 P\n0.339742 0.984801 0.927323 P\n0.873509 0.857311 0.704985 P\n0.910597 0.514928 0.247183 P\n0.355351 0.137810 0.962860 P\n0.644732 0.455277 0.274047 P\n0.799990 0.358031 0.196897 P\n0.605403 0.931287 0.060984 P\n0.868392 0.357937 0.863577 P\n0.140234 0.060510 0.280072 P\n0.373509 0.142689 0.295015 P\n0.643820 0.931908 0.385294 P\n0.305384 0.121987 0.524968 P\n0.848597 0.377527 0.967216 P\n0.862686 0.014845 0.406187 P\n0.143820 0.068092 0.614706 P\n0.905206 0.378723 0.632308 P\n0.398693 0.988560 0.260605 P\n0.805862 0.357726 0.530096 P\n0.855351 0.862190 0.037140 P\n0.870360 0.516693 0.580293 P\n0.539353 0.037763 0.974986 Se\n0.042282 0.478153 0.969163 Se\n0.608230 0.534267 0.703948 Se\n0.948374 0.802082 0.763299 Se\n0.542282 0.521847 0.030837 Se\n0.439919 0.698586 0.750252 Se\n0.039353 0.962237 0.025014 Se\n0.477114 0.540482 0.811071 Se\n0.501573 0.892717 0.440378 Se\n0.492517 0.531539 0.139014 Se\n0.993662 0.098722 0.225278 Se\n0.001573 0.107283 0.559622 Se\n0.992517 0.468461 0.860986 Se\n0.498536 0.398786 0.224645 Se\n0.972105 0.304814 0.581392 Se\n0.489691 0.692572 0.080280 Se\n0.604505 0.522718 0.373963 Se\n0.448374 0.197918 0.236701 Se\n0.603981 0.052452 0.302458 Se\n0.104505 0.477282 0.626037 Se\n0.481535 0.191608 0.567561 Se\n0.606320 0.039884 0.632360 Se\n0.500845 0.387603 0.560807 Se\n0.530721 0.886992 0.119596 Se\n0.530585 0.380392 0.882289 Se\n0.451576 0.535726 0.478401 Se\n0.439055 0.012447 0.529945 Se\n0.951576 0.464274 0.521599 Se\n0.000845 0.612397 0.439193 Se\n0.981018 0.987623 0.132494 Se\n0.939919 0.301414 0.249748 Se\n0.998536 0.601214 0.775355 Se\n0.030721 0.113008 0.880404 Se\n0.481018 0.012377 0.867506 Se\n0.106320 0.960116 0.367640 Se\n0.977114 0.459518 0.188929 Se\n0.989691 0.307428 0.919720 Se\n0.981535 0.808392 0.432439 Se\n0.493662 0.901278 0.774722 Se\n0.472105 0.695186 0.418608 Se\n0.103981 0.947548 0.697542 Se\n0.108230 0.465733 0.296052 Se\n0.961173 0.979181 0.803000 Se\n0.030585 0.619608 0.117711 Se\n0.939055 0.987553 0.470055 Se\n0.500182 0.189372 0.908303 Se\n0.461173 0.020819 0.197000 Se\n0.000182 0.810628 0.091697 Se\n0.357909 0.803279 0.985662 Br\n0.840184 0.181765 0.133616 Br\n0.868705 0.198104 0.679795 Br\n0.860427 0.877471 0.263624 Br\n0.847990 0.875031 0.927258 Br\n0.368452 0.323315 0.686089 Br\n0.340210 0.816227 0.203821 Br\n0.347990 0.124969 0.072742 Br\n0.380277 0.323861 0.353557 Br\n0.371200 0.124133 0.404586 Br\n0.856542 0.678868 0.980388 Br\n0.340184 0.818235 0.866384 Br\n0.840210 0.183773 0.796179 Br\n0.358386 0.818563 0.534058 Br\n0.375497 0.625384 0.582317 Br\n0.858386 0.181437 0.465942 Br\n0.840429 0.705824 0.197130 Br\n0.352863 0.625615 0.916259 Br\n0.858590 0.703549 0.527100 Br\n0.857909 0.196721 0.014338 Br\n0.875497 0.374616 0.417683 Br\n0.368705 0.801896 0.320205 Br\n0.382302 0.800905 0.652494 Br\n0.364114 0.624022 0.250126 Br\n0.880277 0.676139 0.646443 Br\n0.871200 0.875867 0.595414 Br\n0.882302 0.199095 0.347506 Br\n0.868452 0.676685 0.313911 Br\n0.864114 0.375978 0.749874 Br\n0.358590 0.296451 0.472900 Br\n0.342471 0.299812 0.139547 Br\n0.356542 0.321132 0.019612 Br\n0.842471 0.700188 0.860453 Br\n0.340429 0.294176 0.802870 Br\n0.852863 0.374385 0.083741 Br\n0.360427 0.122529 0.736376 Br\n",
"nsites": 168,
"nelements": 4,
"elements": [
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"P",
"Se",
"Br"
],
"chemical_system": "Br-Cu-P-Se",
"density": 4.055476979465903,
"density_atomic": 0.03929697975779092,
"volume": 4275.137708685938,
"volume_molar": 15.324691101244401,
"formula_full": "Cu36 P48 Se48 Br36",
"formula_reduced": "Cu3P4Se4Br3",
"formula_anonymous": "A3B3C4D4",
"energy": -712.16644955,
"energy_per_atom": -4.239086009226191,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -670.28644955,
"band_gap": 1.1478000000000002,
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"is_magnetic": false,
"total_magnetization": 4.46e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:04.467000Z",
"spacegroup": 4
},
{
"id": "mp-1194833",
"created_at": "2022-09-04T14:44:13.521326Z",
"structure_string": "P24 Ru8 W16 O120\n1.0\n0.004009 0.000000 -9.628878\n0.000000 -13.044571 0.000000\n-18.406602 6.522285 3.969280\nP Ru W O\n24 8 16 120\ndirect\n0.914937 0.422976 0.266157 P\n0.585063 0.156818 0.733843 P\n0.085063 0.577025 0.733843 P\n0.414937 0.843182 0.266157 P\n0.937111 0.909057 0.274239 P\n0.562889 0.634818 0.725761 P\n0.062889 0.090943 0.725761 P\n0.437111 0.365182 0.274239 P\n0.549470 0.140657 0.230029 P\n0.950530 0.910629 0.769971 P\n0.450530 0.859343 0.769971 P\n0.049470 0.089371 0.230029 P\n0.735502 0.936795 0.508487 P\n0.764498 0.428308 0.491513 P\n0.264498 0.063205 0.491513 P\n0.235502 0.571692 0.508487 P\n0.089141 0.580913 0.228398 P\n0.410859 0.352515 0.771602 P\n0.910859 0.419087 0.771602 P\n0.589141 0.647485 0.228398 P\n0.750000 0.929526 0.000000 P\n0.250000 0.070474 1.000000 P\n0.750000 0.432513 0.000000 P\n0.250000 0.567487 1.000000 P\n0.503439 0.258321 0.488640 Ru\n0.996561 0.769681 0.511360 Ru\n0.496561 0.741679 0.511360 Ru\n0.003439 0.230319 0.488640 Ru\n0.496957 0.245923 0.989127 Ru\n0.003043 0.256796 0.010873 Ru\n0.503043 0.754077 0.010873 Ru\n0.996957 0.743204 0.989127 Ru\n0.798399 0.197134 0.618741 W\n0.701601 0.578393 0.381259 W\n0.201601 0.802866 0.381259 W\n0.298399 0.421607 0.618741 W\n0.785048 0.188289 0.124245 W\n0.714952 0.064044 0.875755 W\n0.214952 0.811711 0.875755 W\n0.285048 0.935956 0.124245 W\n0.817797 0.686407 0.123664 W\n0.682203 0.562743 0.876336 W\n0.182203 0.313593 0.876336 W\n0.317797 0.437257 0.123664 W\n0.192915 0.322159 0.370566 W\n0.307085 0.951593 0.629434 W\n0.807085 0.677841 0.629434 W\n0.692915 0.048407 0.370566 W\n0.882840 0.901305 0.533516 O\n0.617160 0.367790 0.466484 O\n0.117160 0.098695 0.466484 O\n0.382840 0.632210 0.533516 O\n0.503571 0.254507 0.278419 O\n0.996429 0.976088 0.721581 O\n0.496429 0.745493 0.721581 O\n0.003571 0.023912 0.278419 O\n0.614217 0.357602 0.971035 O\n0.885783 0.386567 0.028965 O\n0.385783 0.642398 0.028965 O\n0.114217 0.613433 0.971035 O\n0.117837 0.654387 0.308532 O\n0.382163 0.345855 0.691468 O\n0.882163 0.345613 0.691468 O\n0.617837 0.654145 0.308532 O\n0.002443 0.472436 0.222397 O\n0.497557 0.250039 0.777603 O\n0.997557 0.527564 0.777603 O\n0.502443 0.749961 0.222397 O\n0.716699 0.044606 0.569958 O\n0.783301 0.474648 0.430042 O\n0.283301 0.955394 0.430042 O\n0.216699 0.525352 0.569958 O\n0.020329 0.380084 0.316099 O\n0.479671 0.063985 0.683901 O\n0.979671 0.619916 0.683901 O\n0.520329 0.936015 0.316099 O\n0.763510 0.470791 0.934491 O\n0.736490 0.536300 0.065509 O\n0.236490 0.529209 0.065509 O\n0.263510 0.463700 0.934491 O\n0.897373 0.836050 0.194425 O\n0.602627 0.641625 0.805575 O\n0.102627 0.163950 0.805575 O\n0.397373 0.358375 0.194425 O\n0.887211 0.876425 0.016236 O\n0.612789 0.860189 0.983764 O\n0.112789 0.123575 0.983764 O\n0.387211 0.139811 0.016236 O\n0.817410 0.331868 0.205925 O\n0.682590 0.125943 0.794075 O\n0.182590 0.668132 0.794075 O\n0.317410 0.874057 0.205925 O\n0.806015 0.931364 0.307187 O\n0.693985 0.624177 0.692813 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"elements": [
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],
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"density": 4.606705239865907,
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"formula_full": "P24 Ru8 W16 O120",
"formula_reduced": "P3RuW2O15",
"formula_anonymous": "AB2C3D15",
"energy": -1391.50320309,
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"updated_at": "2021-11-28T01:36:25.501000Z",
"spacegroup": 15
}
]
}