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{
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{
"id": "mp-1041433",
"created_at": "2022-09-04T14:44:06.994271Z",
"structure_string": "Ba4 Y2 Mn6 O16\n1.0\n0.000171 3.977417 -0.000009\n-0.000059 -0.000047 23.704719\n3.977414 0.000171 -0.000010\nBa Y Mn O\n4 2 6 16\ndirect\n0.500002 0.082085 0.499994 Ba\n0.500002 0.582086 0.499994 Ba\n0.499999 0.417938 0.499994 Ba\n0.499998 0.917925 0.499994 Ba\n0.500002 0.250008 0.500007 Y\n0.500002 0.749987 0.500008 Y\n0.999994 0.500002 0.999988 Mn\n0.999989 0.671471 0.000012 Mn\n0.000007 0.328524 0.999995 Mn\n0.999992 0.000007 0.999987 Mn\n0.999982 0.171456 0.000003 Mn\n0.000010 0.828534 0.000007 Mn\n0.999994 0.000003 0.500001 O\n0.999994 0.500001 0.500000 O\n0.500004 0.000003 0.999998 O\n0.500004 0.500001 0.999999 O\n0.000002 0.085836 0.999996 O\n0.000002 0.585831 0.999995 O\n0.000001 0.414163 0.999994 O\n0.000000 0.914146 0.999993 O\n0.499995 0.190706 0.000016 O\n0.499996 0.690696 0.000015 O\n0.000004 0.190706 0.500011 O\n0.000006 0.690696 0.500011 O\n0.500005 0.309302 0.999992 O\n0.500005 0.809293 0.999993 O\n0.000003 0.309302 0.500002 O\n0.000003 0.809293 0.500002 O\n",
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"formula_full": "Ba4 Y2 Mn6 O16",
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"spacegroup": 123
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{
"id": "mp-1093804",
"created_at": "2022-09-04T14:44:07.213488Z",
"structure_string": "Li1 Ag1 Au2\n1.0\n-5.105676 5.639681 7.975107\n5.105676 -5.639681 7.975107\n5.105676 5.639681 -7.975107\nLi Ag Au\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Ag\n0.000000 0.242155 0.242154 Au\n0.000000 0.757846 0.757845 Au\n",
"nsites": 4,
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"elements": [
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"volume": 918.5531713427783,
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"formula_full": "Li1 Ag1 Au2",
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"updated_at": "2021-11-28T01:36:27.030000Z",
"spacegroup": 71
},
{
"id": "mp-1049266",
"created_at": "2022-09-04T14:44:07.257878Z",
"structure_string": "La2 Mg2 Ta2 Cr2 O12\n1.0\n5.537816 0.000000 0.000000\n0.000000 5.340928 0.000000\n0.000000 5.264535 8.591949\nLa Mg Ta Cr O\n2 2 2 2 12\ndirect\n0.297042 0.775866 0.245049 La\n0.702958 0.775866 0.745049 La\n0.802759 0.212421 0.260458 Mg\n0.197241 0.212421 0.760458 Mg\n0.243168 0.501617 0.997507 Ta\n0.756832 0.501617 0.497507 Ta\n0.254756 0.013808 0.494640 Cr\n0.745244 0.013808 0.994640 Cr\n0.830075 0.390395 0.716287 O\n0.035113 0.157576 0.055067 O\n0.027035 0.797120 0.419094 O\n0.546748 0.239262 0.082113 O\n0.557884 0.862337 0.438747 O\n0.298288 0.549594 0.791039 O\n0.169925 0.390395 0.216287 O\n0.964887 0.157576 0.555067 O\n0.972965 0.797120 0.919094 O\n0.453252 0.239262 0.582113 O\n0.442116 0.862337 0.938747 O\n0.701712 0.549594 0.291039 O\n",
"nsites": 20,
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"density_atomic": 0.0787015091079871,
"volume": 254.1247331427636,
"volume_molar": 7.651874567915798,
"formula_full": "La2 Mg2 Ta2 Cr2 O12",
"formula_reduced": "LaMgTaCrO6",
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"updated_at": "2021-11-28T01:36:35.401000Z",
"spacegroup": 7
},
{
"id": "mp-1203533",
"created_at": "2022-09-04T14:44:07.619438Z",
"structure_string": "U4 H24 C12 Se4 N8 O28\n1.0\n10.881354 0.000000 0.000000\n0.000000 9.141880 0.000000\n0.000000 8.973118 10.240887\nU H C Se N O\n4 24 12 4 8 28\ndirect\n0.703953 0.070870 0.311135 U\n0.796047 0.070870 0.811135 U\n0.296047 0.929130 0.688865 U\n0.203953 0.929130 0.188865 U\n0.514188 0.729137 0.027737 H\n0.985812 0.729137 0.527737 H\n0.485812 0.270863 0.972263 H\n0.014188 0.270863 0.472263 H\n0.360786 0.798047 0.023931 H\n0.139214 0.798047 0.523931 H\n0.639214 0.201953 0.976069 H\n0.860786 0.201953 0.476069 H\n0.675093 0.609871 0.491930 H\n0.824907 0.609871 0.991930 H\n0.324907 0.390129 0.508070 H\n0.175093 0.390129 0.008070 H\n0.641411 0.417683 0.497846 H\n0.858589 0.417683 0.997846 H\n0.358589 0.582317 0.502154 H\n0.141411 0.582317 0.002154 H\n0.653286 0.671576 0.173660 H\n0.846714 0.671576 0.673660 H\n0.346714 0.328424 0.826340 H\n0.153286 0.328424 0.326340 H\n0.582864 0.462939 0.316288 H\n0.917136 0.462939 0.816288 H\n0.417136 0.537061 0.683712 H\n0.082864 0.537061 0.183712 H\n0.621641 0.695811 0.317817 C\n0.878359 0.695811 0.817817 C\n0.378359 0.304189 0.682183 C\n0.121641 0.304189 0.182183 C\n0.584052 0.623048 0.248793 C\n0.915948 0.623048 0.748793 C\n0.415948 0.376952 0.751207 C\n0.084052 0.376952 0.251207 C\n0.459235 0.700224 0.183459 C\n0.040765 0.700224 0.683459 C\n0.540765 0.299776 0.816541 C\n0.959235 0.299776 0.316541 C\n0.881079 0.009170 0.102143 Se\n0.618921 0.009170 0.602143 Se\n0.118921 0.990830 0.897857 Se\n0.381079 0.990830 0.397857 Se\n0.443908 0.743995 0.070140 N\n0.056092 0.743995 0.570140 N\n0.556092 0.256005 0.929860 N\n0.943908 0.256005 0.429860 N\n0.645010 0.565038 0.444430 N\n0.854990 0.565038 0.944430 N\n0.354990 0.434962 0.555570 N\n0.145010 0.434962 0.055570 N\n0.796912 0.857640 0.437058 O\n0.703088 0.857640 0.937058 O\n0.203088 0.142360 0.562942 O\n0.296912 0.142360 0.062942 O\n0.606793 0.276465 0.188418 O\n0.893207 0.276465 0.688418 O\n0.393207 0.723535 0.811582 O\n0.106793 0.723535 0.311582 O\n0.816490 0.142862 0.948709 O\n0.683510 0.142862 0.448709 O\n0.183510 0.857138 0.051291 O\n0.316490 0.857138 0.551291 O\n0.031160 0.096223 0.064207 O\n0.468840 0.096223 0.564207 O\n0.968840 0.903777 0.935793 O\n0.531160 0.903777 0.435793 O\n0.820907 0.142215 0.139181 O\n0.679093 0.142215 0.639181 O\n0.179093 0.857785 0.860819 O\n0.320907 0.857785 0.360819 O\n0.632246 0.877575 0.251348 O\n0.867754 0.877575 0.751348 O\n0.367754 0.122425 0.748652 O\n0.132246 0.122425 0.248652 O\n0.373888 0.716369 0.239083 O\n0.126112 0.716369 0.739083 O\n0.626112 0.283631 0.760917 O\n0.873888 0.283631 0.260917 O\n",
"nsites": 80,
"nelements": 6,
"elements": [
"U",
"H",
"C",
"Se",
"N",
"O"
],
"chemical_system": "C-H-N-O-Se-U",
"density": 3.254028517325721,
"density_atomic": 0.0785297034326874,
"volume": 1018.7228080973574,
"volume_molar": 7.668615182230942,
"formula_full": "U4 H24 C12 Se4 N8 O28",
"formula_reduced": "UH6C3SeN2O7",
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"energy": -564.06846107,
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"updated_at": "2021-11-28T01:36:31.751000Z",
"spacegroup": 14
},
{
"id": "mp-1349907",
"created_at": "2022-09-04T14:44:07.020580Z",
"structure_string": "Co16 O32\n1.0\n5.695234 -0.015267 -0.024776\n2.834372 4.909274 0.000112\n11.291351 6.572859 18.421948\nCo O\n16 32\ndirect\n0.496000 0.494842 0.124820 Co\n0.498246 0.492814 0.254034 Co\n0.495968 0.009956 0.124821 Co\n0.132729 0.113796 0.534903 Co\n0.499732 0.494719 0.377359 Co\n0.868416 0.873763 0.220939 Co\n0.130856 0.120080 0.782215 Co\n0.499777 0.995926 0.377354 Co\n0.503808 0.497785 0.624635 Co\n0.869265 0.881316 0.467085 Co\n0.503813 0.999899 0.624630 Co\n0.497981 0.011538 0.872237 Co\n0.497982 0.501475 0.872247 Co\n0.871074 0.883477 0.715509 Co\n0.495604 0.497386 0.002434 Co\n0.861332 0.877713 0.970802 Co\n0.295394 0.251528 0.062672 O\n0.290366 0.252777 0.176061 O\n0.295627 0.702662 0.062631 O\n0.713895 0.261374 0.065860 O\n0.277315 0.738482 0.186442 O\n0.294788 0.249227 0.315432 O\n0.704485 0.273118 0.191422 O\n0.276324 0.242221 0.434770 O\n0.294980 0.694549 0.315345 O\n0.713337 0.753952 0.069719 O\n0.705770 0.258171 0.319463 O\n0.704728 0.756536 0.191336 O\n0.270879 0.221370 0.567666 O\n0.276520 0.757309 0.427166 O\n0.735619 0.260001 0.432609 O\n0.282677 0.249814 0.679420 O\n0.270906 0.737012 0.567662 O\n0.718204 0.749805 0.320569 O\n0.724099 0.251240 0.568360 O\n0.735363 0.774068 0.432631 O\n0.280895 0.748682 0.680442 O\n0.266285 0.229940 0.814710 O\n0.735531 0.260902 0.681504 O\n0.286458 0.265276 0.920728 O\n0.266320 0.744831 0.814703 O\n0.723276 0.750789 0.568766 O\n0.731552 0.248903 0.817652 O\n0.735543 0.777597 0.681496 O\n0.277867 0.742787 0.934147 O\n0.702203 0.277973 0.937825 O\n0.715415 0.759045 0.816614 O\n0.702426 0.768513 0.937772 O\n",
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{
"id": "mp-640340",
"created_at": "2022-09-04T14:44:07.076742Z",
"structure_string": "Ca16 Mg4 Al12\n1.0\n5.854567 0.000000 0.000000\n0.000000 6.171527 0.000000\n0.000000 0.000000 24.182834\nCa Mg Al\n16 4 12\ndirect\n0.750000 0.695690 0.289787 Ca\n0.250000 0.304310 0.710213 Ca\n0.250000 0.252163 0.122463 Ca\n0.250000 0.927693 0.359015 Ca\n0.750000 0.252163 0.377537 Ca\n0.250000 0.072307 0.859015 Ca\n0.250000 0.500854 0.955017 Ca\n0.750000 0.500854 0.544983 Ca\n0.750000 0.072307 0.640985 Ca\n0.750000 0.499146 0.044983 Ca\n0.250000 0.695690 0.210213 Ca\n0.250000 0.499146 0.455017 Ca\n0.250000 0.747837 0.622463 Ca\n0.750000 0.304310 0.789787 Ca\n0.750000 0.927693 0.140985 Ca\n0.750000 0.747837 0.877537 Ca\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.820285 0.750000 Al\n0.750000 0.252851 0.923811 Al\n0.250000 0.747149 0.076189 Al\n0.750000 0.747149 0.423811 Al\n0.000000 0.179715 0.250000 Al\n0.500000 0.179715 0.250000 Al\n0.500000 0.820285 0.750000 Al\n0.250000 0.577579 0.823711 Al\n0.750000 0.577579 0.676289 Al\n0.250000 0.422421 0.323711 Al\n0.750000 0.422421 0.176289 Al\n0.250000 0.252851 0.576189 Al\n",
"nsites": 32,
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"formula_full": "Ca16 Mg4 Al12",
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{
"id": "mp-510006",
"created_at": "2022-09-04T14:44:07.200511Z",
"structure_string": "K12 Pu4 P8 S32\n1.0\n17.280543 0.000000 0.000000\n0.000000 9.129258 0.000000\n0.000000 0.069854 9.620517\nK Pu P S\n12 4 8 32\ndirect\n0.531145 0.768070 0.511939 K\n0.031145 0.231930 0.988061 K\n0.468855 0.231930 0.488061 K\n0.968855 0.768070 0.011939 K\n0.708086 0.377735 0.627663 K\n0.208086 0.622265 0.872337 K\n0.291914 0.622265 0.372337 K\n0.791914 0.377735 0.127663 K\n0.788242 0.885105 0.632497 K\n0.288242 0.114895 0.867503 K\n0.211758 0.114895 0.367503 K\n0.711758 0.885105 0.132497 K\n0.011871 0.720519 0.475342 Pu\n0.511871 0.279481 0.024658 Pu\n0.988129 0.279481 0.524658 Pu\n0.488129 0.720519 0.975342 Pu\n0.903627 0.026862 0.283435 P\n0.403627 0.973138 0.216565 P\n0.096373 0.973138 0.716565 P\n0.596373 0.026862 0.783435 P\n0.100276 0.499064 0.260319 P\n0.600276 0.500936 0.239681 P\n0.899724 0.500936 0.739681 P\n0.399724 0.499064 0.760319 P\n0.152063 0.829053 0.586861 S\n0.652063 0.170947 0.913139 S\n0.847937 0.170947 0.413139 S\n0.347937 0.829053 0.086861 S\n0.875342 0.813256 0.336471 S\n0.375342 0.186744 0.163529 S\n0.124658 0.186744 0.663529 S\n0.624658 0.813256 0.836471 S\n0.020646 0.046558 0.325530 S\n0.520646 0.953442 0.174470 S\n0.979354 0.953442 0.674470 S\n0.479354 0.046558 0.825530 S\n0.119895 0.466293 0.471280 S\n0.619895 0.533707 0.028720 S\n0.880105 0.533707 0.528720 S\n0.380105 0.466293 0.971280 S\n0.109776 0.720185 0.231170 S\n0.609776 0.279815 0.268830 S\n0.890224 0.279815 0.768830 S\n0.390224 0.720185 0.731170 S\n0.984338 0.445443 0.252061 S\n0.484338 0.554557 0.247939 S\n0.015662 0.554557 0.747939 S\n0.515662 0.445443 0.752061 S\n0.175251 0.385116 0.141149 S\n0.675251 0.614884 0.358851 S\n0.824749 0.614884 0.858851 S\n0.324749 0.385116 0.641149 S\n0.874635 0.065448 0.082251 S\n0.374635 0.934552 0.417749 S\n0.125365 0.934552 0.917749 S\n0.625365 0.065448 0.582251 S\n",
"nsites": 56,
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],
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"volume": 1517.7186719714603,
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"formula_full": "K12 Pu4 P8 S32",
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{
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"structure_string": "Si1\n1.0\n1.324762 -2.294556 0.000000\n1.324762 2.294556 0.000000\n0.000000 0.000000 2.476905\nSi\n1\ndirect\n0.000000 0.000000 0.000000 Si\n",
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