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{
"id": "mp-759966",
"created_at": "2022-09-04T14:43:58.023676Z",
"structure_string": "Ti4 Mn2 P6 O24\n1.0\n7.506281 -4.338988 0.000000\n7.506281 4.338988 0.000000\n4.998139 0.000000 7.084468\nTi Mn P O\n4 2 6 24\ndirect\n0.145437 0.145437 0.145437 Ti\n0.354563 0.354563 0.354563 Ti\n0.645437 0.645437 0.645437 Ti\n0.854563 0.854563 0.854563 Ti\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.750000 0.043364 0.456636 P\n0.043364 0.456636 0.750000 P\n0.456636 0.750000 0.043364 P\n0.543364 0.250000 0.956636 P\n0.956636 0.543364 0.250000 P\n0.250000 0.956636 0.543364 P\n0.309287 0.117017 0.502970 O\n0.502970 0.309287 0.117017 O\n0.913769 0.058659 0.264014 O\n0.117017 0.502970 0.309287 O\n0.809287 0.002970 0.617017 O\n0.586231 0.235986 0.441341 O\n0.058659 0.264014 0.913769 O\n0.235986 0.441341 0.586231 O\n0.382983 0.190713 0.997030 O\n0.441341 0.586231 0.235986 O\n0.735986 0.086231 0.941341 O\n0.997030 0.382983 0.190713 O\n0.002970 0.617017 0.809287 O\n0.264014 0.913769 0.058659 O\n0.558659 0.413769 0.764014 O\n0.617017 0.809287 0.002970 O\n0.764014 0.558659 0.413769 O\n0.941341 0.735986 0.086231 O\n0.413769 0.764014 0.558659 O\n0.190713 0.997030 0.382983 O\n0.882983 0.497030 0.690713 O\n0.086231 0.941341 0.735986 O\n0.497030 0.690713 0.882983 O\n0.690713 0.882983 0.497030 O\n",
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"formula_full": "Ti4 Mn2 P6 O24",
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"updated_at": "2021-11-28T01:36:23.250000Z",
"spacegroup": 167
},
{
"id": "mp-1174471",
"created_at": "2022-09-04T14:43:58.027783Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n5.005307 0.000000 0.000000\n-1.657277 -5.544989 0.000000\n-1.629161 0.374790 -9.221631\nLi Mn Co O\n8 2 4 14\ndirect\n0.148821 0.790260 0.281199 Li\n0.425101 0.354415 0.859422 Li\n0.574899 0.645585 0.140578 Li\n0.851179 0.209740 0.718801 Li\n0.000000 0.500000 0.000000 Li\n0.281343 0.068238 0.571793 Li\n0.718657 0.931762 0.428207 Li\n0.000000 0.000000 0.000000 Li\n0.712019 0.425682 0.424773 Mn\n0.287981 0.574318 0.575227 Mn\n0.567999 0.142347 0.132208 Co\n0.857405 0.715040 0.718225 Co\n0.142595 0.284960 0.281775 Co\n0.432001 0.857653 0.867792 Co\n0.999431 0.732125 0.495706 O\n0.313736 0.306006 0.077623 O\n0.422368 0.582717 0.353733 O\n0.690814 0.159131 0.930967 O\n0.862073 0.443132 0.210529 O\n0.153213 0.003450 0.784100 O\n0.578544 0.876061 0.644804 O\n0.309186 0.840869 0.069033 O\n0.577632 0.417283 0.646267 O\n0.686264 0.693994 0.922377 O\n0.000569 0.267875 0.504294 O\n0.137927 0.556868 0.789471 O\n0.421456 0.123939 0.355196 O\n0.846787 0.996550 0.215900 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 4.05582517533199,
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"volume": 255.94057958721461,
"volume_molar": 5.5046792731078185,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy": -182.04408947,
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"updated_at": "2021-11-28T01:36:10.517000Z",
"spacegroup": 2
},
{
"id": "mp-1205929",
"created_at": "2022-09-04T14:44:00.013819Z",
"structure_string": "Ba2 Gd1 Pa1 O6\n1.0\n-4.464528 -4.464528 0.000000\n-4.464528 0.000000 -4.464528\n0.000000 -4.464528 -4.464528\nBa Gd Pa O\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.500000 0.500000 0.500000 Gd\n0.000000 0.000000 0.000000 Pa\n0.755855 0.755855 0.244145 O\n0.244145 0.244145 0.755855 O\n0.755855 0.244145 0.755855 O\n0.244145 0.755855 0.244145 O\n0.244145 0.755855 0.755855 O\n0.755855 0.244145 0.244145 O\n",
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"elements": [
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"Pa",
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],
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"density": 7.081051660878934,
"density_atomic": 0.056187971202775105,
"volume": 177.974035828973,
"volume_molar": 10.717846953873586,
"formula_full": "Ba2 Gd1 Pa1 O6",
"formula_reduced": "Ba2GdPaO6",
"formula_anonymous": "ABC2D6",
"energy": -94.17724719,
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"updated_at": "2021-11-28T01:36:22.568000Z",
"spacegroup": 225
},
{
"id": "mp-759504",
"created_at": "2022-09-04T14:44:02.419037Z",
"structure_string": "Fe10 O11\n1.0\n5.353782 0.000000 0.000000\n-1.738356 6.581746 0.000000\n-1.007084 -2.394697 6.370363\nFe O\n10 11\ndirect\n0.086420 0.345491 0.817562 Fe\n0.556869 0.183849 0.915483 Fe\n0.170414 0.732961 0.638881 Fe\n0.649246 0.555890 0.735489 Fe\n0.273780 0.096275 0.439928 Fe\n0.726220 0.903725 0.560072 Fe\n0.350754 0.444110 0.264511 Fe\n0.829586 0.267039 0.361119 Fe\n0.443131 0.816151 0.084517 Fe\n0.913580 0.654509 0.182438 Fe\n0.168340 0.054812 0.714078 O\n0.062166 0.663777 0.906266 O\n0.500000 0.500000 0.000000 O\n0.674296 0.224562 0.652532 O\n0.240507 0.424218 0.551301 O\n0.574868 0.874966 0.828248 O\n0.325704 0.775438 0.347468 O\n0.425132 0.125034 0.171752 O\n0.759493 0.575782 0.448699 O\n0.831661 0.945188 0.285922 O\n0.937834 0.336223 0.093734 O\n",
"nsites": 21,
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"elements": [
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"chemical_system": "Fe-O",
"density": 5.43302180732747,
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"volume": 224.47396700335423,
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"formula_full": "Fe10 O11",
"formula_reduced": "Fe10O11",
"formula_anonymous": "A10B11",
"energy": -170.19244336,
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"updated_at": "2021-11-28T01:36:21.747000Z",
"spacegroup": 2
},
{
"id": "mp-1228949",
"created_at": "2022-09-04T14:43:54.566421Z",
"structure_string": "Al2 Cr1 Fe1 Co4\n1.0\n6.675397 -2.015444 0.000000\n6.675397 2.015444 0.000000\n6.066892 0.000000 3.437407\nAl Cr Fe Co\n2 1 1 4\ndirect\n0.250443 0.250443 0.250443 Al\n0.749557 0.749557 0.749557 Al\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Fe\n0.624859 0.624859 0.624859 Co\n0.125385 0.125385 0.125385 Co\n0.874615 0.874615 0.874615 Co\n0.375141 0.375141 0.375141 Co\n",
"nsites": 8,
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"elements": [
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"Fe",
"Co"
],
"chemical_system": "Al-Co-Cr-Fe",
"density": 7.137034879353089,
"density_atomic": 0.08649304752961362,
"volume": 92.49298329164489,
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"formula_full": "Al2 Cr1 Fe1 Co4",
"formula_reduced": "Al2CrFeCo4",
"formula_anonymous": "ABC2D4",
"energy": -56.48434194,
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"spacegroup": 166
},
{
"id": "mp-1213087",
"created_at": "2022-09-04T14:43:58.283325Z",
"structure_string": "Cu2 H4 N4 F8\n1.0\n2.925066 -6.454609 0.000000\n2.925066 6.454609 0.000000\n0.000000 0.000000 5.836205\nCu H N F\n2 4 4 8\ndirect\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.229750 0.770250 0.500000 H\n0.770250 0.229750 0.500000 H\n0.270250 0.729750 0.000000 H\n0.729750 0.270250 0.000000 H\n0.146648 0.853352 0.500000 N\n0.853352 0.146648 0.500000 N\n0.353352 0.646648 0.000000 N\n0.646648 0.353352 0.000000 N\n0.358524 0.641476 0.500000 F\n0.641476 0.358524 0.500000 F\n0.141476 0.858524 0.000000 F\n0.858524 0.141476 0.000000 F\n0.716853 0.716853 0.717153 F\n0.283147 0.283147 0.282847 F\n0.783147 0.783147 0.217153 F\n0.216853 0.216853 0.782847 F\n",
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"elements": [
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],
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"formula_full": "Cu2 H4 N4 F8",
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"spacegroup": 64
},
{
"id": "mp-1201562",
"created_at": "2022-09-04T14:43:58.059853Z",
"structure_string": "Ni4 C56 S8 N8 O12\n1.0\n11.481541 0.000000 0.000000\n0.000000 10.983150 0.000000\n0.000000 9.242085 11.382111\nNi C S N O\n4 56 8 8 12\ndirect\n0.554334 0.362868 0.120273 Ni\n0.945666 0.362868 0.620273 Ni\n0.445666 0.637132 0.879727 Ni\n0.054334 0.637132 0.379727 Ni\n0.815593 0.309597 0.181418 C\n0.684407 0.309597 0.681418 C\n0.184407 0.690403 0.818582 C\n0.315593 0.690403 0.318582 C\n0.926437 0.223719 0.251132 C\n0.573563 0.223719 0.751132 C\n0.073563 0.776281 0.748868 C\n0.426437 0.776281 0.248868 C\n0.905582 0.080714 0.347849 C\n0.594418 0.080714 0.847849 C\n0.094418 0.919286 0.652151 C\n0.405582 0.919286 0.152151 C\n0.799760 0.009901 0.387842 C\n0.700240 0.009901 0.887842 C\n0.200240 0.990099 0.612158 C\n0.299760 0.990099 0.112158 C\n0.756548 0.862500 0.485365 C\n0.743452 0.862500 0.985365 C\n0.243452 0.137500 0.514635 C\n0.256548 0.137500 0.014635 C\n0.655298 0.811466 0.512590 C\n0.844702 0.811466 0.012590 C\n0.344702 0.188534 0.487410 C\n0.155298 0.188534 0.987410 C\n0.549168 0.885118 0.455495 C\n0.950832 0.885118 0.955495 C\n0.450832 0.114882 0.544505 C\n0.049168 0.114882 0.044505 C\n0.434102 0.846687 0.476651 C\n0.065898 0.846687 0.976651 C\n0.565898 0.153313 0.523349 C\n0.934102 0.153313 0.023349 C\n0.346389 0.934390 0.408611 C\n0.153611 0.934390 0.908611 C\n0.653611 0.065610 0.591389 C\n0.846389 0.065610 0.091389 C\n0.385827 0.096890 0.299375 C\n0.114173 0.096890 0.799375 C\n0.614173 0.903110 0.700625 C\n0.885827 0.903110 0.200625 C\n0.581142 0.048052 0.345857 C\n0.918858 0.048052 0.845857 C\n0.418858 0.951948 0.654143 C\n0.081142 0.951948 0.154143 C\n0.693707 0.103611 0.314603 C\n0.806293 0.103611 0.814603 C\n0.306293 0.896389 0.685397 C\n0.193707 0.896389 0.185397 C\n0.926393 0.373747 0.147262 C\n0.573607 0.373747 0.647262 C\n0.073607 0.626253 0.852738 C\n0.426393 0.626253 0.352738 C\n0.270831 0.046076 0.324060 C\n0.229169 0.046076 0.824060 C\n0.729169 0.953924 0.675940 C\n0.770831 0.953924 0.175940 C\n0.542323 0.507529 0.190749 S\n0.957677 0.507529 0.690749 S\n0.457677 0.492471 0.809251 S\n0.042323 0.492471 0.309251 S\n0.403435 0.591249 0.082084 S\n0.096565 0.591249 0.582084 S\n0.596565 0.408751 0.917916 S\n0.903435 0.408751 0.417916 S\n0.713352 0.256111 0.208262 N\n0.786648 0.256111 0.708262 N\n0.286648 0.743889 0.791738 N\n0.213352 0.743889 0.291738 N\n0.488784 0.147692 0.272696 N\n0.011216 0.147692 0.772696 N\n0.511216 0.852308 0.727304 N\n0.988784 0.852308 0.227304 N\n0.436298 0.738244 0.962328 O\n0.063702 0.738244 0.462328 O\n0.563702 0.261756 0.037672 O\n0.936298 0.261756 0.537672 O\n0.388405 0.470109 0.059797 O\n0.111595 0.470109 0.559797 O\n0.611595 0.529891 0.940203 O\n0.888405 0.529891 0.440203 O\n0.300647 0.607030 0.130813 O\n0.199353 0.607030 0.630813 O\n0.699353 0.392970 0.869187 O\n0.800647 0.392970 0.369187 O\n",
"nsites": 88,
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"elements": [
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],
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"density": 1.6982720145775776,
"density_atomic": 0.06131020378227209,
"volume": 1435.323886909756,
"volume_molar": 9.822411912682812,
"formula_full": "Ni4 C56 S8 N8 O12",
"formula_reduced": "NiC14S2N2O3",
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"energy": -641.1202388,
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"spacegroup": 14
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{
"id": "mp-1218863",
"created_at": "2022-09-04T14:44:00.020509Z",
"structure_string": "Sr2 Ce2 Ti5 O15\n1.0\n11.383182 -2.764326 0.000000\n11.383182 2.764326 0.000000\n10.711884 0.000000 4.740659\nSr Ce Ti O\n2 2 5 15\ndirect\n0.199916 0.199916 0.199916 Sr\n0.800084 0.800084 0.800084 Sr\n0.602106 0.602106 0.602106 Ce\n0.397894 0.397894 0.397894 Ce\n0.902696 0.902696 0.902696 Ti\n0.698015 0.698015 0.698015 Ti\n0.301985 0.301985 0.301985 Ti\n0.097304 0.097304 0.097304 Ti\n0.500000 0.500000 0.500000 Ti\n0.301378 0.793431 0.301378 O\n0.102891 0.590018 0.102891 O\n0.698622 0.206569 0.698622 O\n0.500000 0.000000 0.500000 O\n0.897109 0.409982 0.897109 O\n0.698622 0.698622 0.206569 O\n0.500000 0.500000 0.000000 O\n0.102891 0.102891 0.590018 O\n0.897109 0.897109 0.409982 O\n0.301378 0.301378 0.793431 O\n0.590018 0.102891 0.102891 O\n0.409982 0.897109 0.897109 O\n0.000000 0.500000 0.500000 O\n0.793431 0.301378 0.301378 O\n0.206569 0.698622 0.698622 O\n",
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"volume": 298.34698342796963,
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"formula_full": "Sr2 Ce2 Ti5 O15",
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},
{
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{
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{
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{
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"structure_string": "Na4 Mn12 O24\n1.0\n0.000000 4.289031 13.120456\n4.206417 0.000000 13.120456\n4.206417 4.289031 0.000000\nNa Mn O\n4 12 24\ndirect\n0.833008 0.833008 0.166992 Na\n0.416992 0.416992 0.083008 Na\n0.083008 0.083008 0.416992 Na\n0.166992 0.166992 0.833008 Na\n0.467105 0.954762 0.281957 Mn\n0.954762 0.467105 0.296176 Mn\n0.281957 0.296176 0.467105 Mn\n0.296176 0.281957 0.954762 Mn\n0.625000 0.125000 0.625000 Mn\n0.125000 0.625000 0.625000 Mn\n0.968043 0.953824 0.782895 Mn\n0.953824 0.968043 0.295238 Mn\n0.295238 0.782895 0.953824 Mn\n0.782895 0.295238 0.968043 Mn\n0.625000 0.625000 0.625000 Mn\n0.625000 0.625000 0.125000 Mn\n0.211025 0.219169 0.490729 O\n0.219169 0.211025 0.079077 O\n0.490729 0.079077 0.211025 O\n0.079077 0.490729 0.219169 O\n0.498179 0.084395 0.696473 O\n0.084395 0.498179 0.720953 O\n0.350229 0.376339 0.412197 O\n0.376339 0.350229 0.861235 O\n0.873661 0.899771 0.388765 O\n0.899771 0.873661 0.837803 O\n0.751821 0.165605 0.553527 O\n0.165605 0.751821 0.529047 O\n0.170923 0.759271 0.030831 O\n0.759271 0.170923 0.038975 O\n0.038975 0.030831 0.759271 O\n0.030831 0.038975 0.170923 O\n0.529047 0.553527 0.165605 O\n0.553527 0.529047 0.751821 O\n0.388765 0.837803 0.873661 O\n0.837803 0.388765 0.899771 O\n0.412197 0.861235 0.350229 O\n0.861235 0.412197 0.376339 O\n0.720953 0.696473 0.084395 O\n0.696473 0.720953 0.498179 O\n",
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}