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{
"id": "mp-1041063",
"created_at": "2022-09-04T14:42:39.739476Z",
"structure_string": "Ca6 Co12 O24\n1.0\n3.092399 -5.356193 0.000000\n3.092399 5.356193 0.000000\n0.000000 0.000000 15.258915\nCa Co O\n6 12 24\ndirect\n0.666667 0.333333 0.042424 Ca\n0.000000 0.000000 0.378528 Ca\n0.333333 0.666667 0.336755 Ca\n0.333333 0.666667 0.722741 Ca\n0.000000 0.000000 0.993921 Ca\n0.000000 0.000000 0.620891 Ca\n0.163807 0.836193 0.165334 Co\n0.672386 0.836193 0.165334 Co\n0.499429 0.500571 0.506711 Co\n0.163807 0.327614 0.165334 Co\n0.001142 0.500571 0.506711 Co\n0.666667 0.333333 0.666142 Co\n0.666667 0.333333 0.282284 Co\n0.831068 0.168932 0.827556 Co\n0.499429 0.998858 0.506711 Co\n0.337863 0.168932 0.827556 Co\n0.831068 0.662137 0.827556 Co\n0.333333 0.666667 0.952051 Co\n0.852135 0.147865 0.099993 O\n0.000000 0.000000 0.236327 O\n0.295730 0.147865 0.099993 O\n0.852135 0.704270 0.099993 O\n0.180055 0.819945 0.446469 O\n0.491552 0.983104 0.235141 O\n0.333333 0.666667 0.578205 O\n0.016896 0.508448 0.235141 O\n0.333333 0.666667 0.085905 O\n0.639889 0.819945 0.446469 O\n0.180055 0.360111 0.446469 O\n0.491552 0.508448 0.235141 O\n0.532353 0.467647 0.748803 O\n0.801992 0.603985 0.582862 O\n0.396015 0.198008 0.582862 O\n0.666667 0.333333 0.896002 O\n0.666667 0.333333 0.422676 O\n0.935295 0.467647 0.748803 O\n0.532353 0.064705 0.748803 O\n0.801992 0.198008 0.582862 O\n0.165393 0.330786 0.893311 O\n0.669214 0.834607 0.893311 O\n0.000000 0.000000 0.765204 O\n0.165393 0.834607 0.893311 O\n",
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"formula_full": "Ca6 Co12 O24",
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{
"id": "mp-1041062",
"created_at": "2022-09-04T14:48:09.664610Z",
"structure_string": "Fe8 P8 O36\n1.0\n6.431184 0.001559 0.000028\n0.001805 7.822196 -0.002814\n-0.000392 -0.005830 14.106609\nFe P O\n8 8 36\ndirect\n0.750532 0.344879 0.878723 Fe\n0.249421 0.655001 0.121003 Fe\n0.249558 0.843806 0.621823 Fe\n0.750435 0.156060 0.378343 Fe\n0.499970 0.999977 0.999808 Fe\n0.499989 0.499809 0.500313 Fe\n0.000030 0.499806 0.500313 Fe\n0.000038 0.999991 0.999842 Fe\n0.250293 0.350612 0.939522 P\n0.749684 0.649489 0.059880 P\n0.749687 0.851826 0.559658 P\n0.250319 0.148038 0.440647 P\n0.749893 0.394626 0.689242 P\n0.750075 0.106295 0.188615 P\n0.249951 0.893905 0.811073 P\n0.250109 0.605433 0.311275 P\n0.052708 0.588491 0.372416 O\n0.552392 0.411214 0.628163 O\n0.947733 0.089113 0.127635 O\n0.447481 0.910796 0.872056 O\n0.947452 0.411623 0.628266 O\n0.447436 0.588972 0.372531 O\n0.052283 0.911225 0.871996 O\n0.552615 0.089435 0.127553 O\n0.250017 0.331984 0.485866 O\n0.750014 0.667371 0.515064 O\n0.750078 0.833060 0.014435 O\n0.250010 0.167096 0.985081 O\n0.750735 0.140516 0.954844 O\n0.249231 0.859814 0.044986 O\n0.249535 0.639483 0.545881 O\n0.750454 0.359859 0.455013 O\n0.750330 0.227481 0.749913 O\n0.249626 0.772199 0.250269 O\n0.249612 0.726557 0.750377 O\n0.750376 0.273416 0.249491 O\n0.444304 0.131900 0.378666 O\n0.943455 0.869190 0.621725 O\n0.555568 0.634214 0.121760 O\n0.056721 0.366404 0.877273 O\n0.555725 0.868625 0.621553 O\n0.056520 0.131368 0.378496 O\n0.444205 0.365643 0.877546 O\n0.943397 0.633260 0.122069 O\n0.749838 0.511336 0.983270 O\n0.249901 0.022331 0.725912 O\n0.250447 0.476971 0.226032 O\n0.749606 0.523399 0.774361 O\n0.749846 0.988637 0.482487 O\n0.250161 0.010241 0.517257 O\n0.250078 0.489293 0.015892 O\n0.750141 0.977932 0.273785 O\n",
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"P",
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"formula_full": "Fe8 P8 O36",
"formula_reduced": "Fe2P2O9",
"formula_anonymous": "A2B2C9",
"energy": -393.57568427,
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{
"id": "mp-1041061",
"created_at": "2022-09-04T14:46:11.719487Z",
"structure_string": "Ca6 Mn12 O24\n1.0\n2.999548 5.839285 0.000000\n-2.999548 5.839285 0.000000\n0.000000 1.972665 15.423482\nCa Mn O\n6 12 24\ndirect\n0.171095 0.171095 0.953629 Ca\n0.502141 0.502141 0.620691 Ca\n0.497530 0.497530 0.000449 Ca\n0.835853 0.835853 0.283421 Ca\n0.166662 0.166662 0.714987 Ca\n0.496427 0.496427 0.375738 Ca\n0.170725 0.674387 0.833244 Mn\n0.669003 0.669003 0.824573 Mn\n0.499257 0.998432 0.499811 Mn\n0.674387 0.170725 0.833244 Mn\n0.837611 0.837611 0.664424 Mn\n0.997729 0.997729 0.499488 Mn\n0.834860 0.331295 0.168414 Mn\n0.998432 0.499257 0.499811 Mn\n0.331295 0.834860 0.168414 Mn\n0.162004 0.162004 0.336960 Mn\n0.325198 0.325198 0.172948 Mn\n0.829999 0.829999 0.048796 Mn\n0.357802 0.357802 0.904018 O\n0.495310 0.495310 0.761946 O\n0.352874 0.814274 0.890636 O\n0.814274 0.352874 0.890636 O\n0.556812 0.982185 0.753112 O\n0.690801 0.690801 0.576794 O\n0.982185 0.556812 0.753112 O\n0.848674 0.848674 0.910126 O\n0.694876 0.120639 0.576638 O\n0.824208 0.824208 0.430453 O\n0.976229 0.976229 0.756164 O\n0.120639 0.694876 0.576638 O\n0.874379 0.302649 0.424432 O\n0.025320 0.025320 0.245957 O\n0.302649 0.874379 0.424432 O\n0.174111 0.174111 0.569616 O\n0.156231 0.156231 0.099683 O\n0.021639 0.445188 0.250986 O\n0.308178 0.308178 0.424144 O\n0.445188 0.021639 0.250986 O\n0.168374 0.645464 0.103372 O\n0.506027 0.506027 0.233011 O\n0.645464 0.168374 0.103372 O\n0.651298 0.651298 0.091711 O\n",
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"elements": [
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"Mn",
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"density_atomic": 0.07773585419857804,
"volume": 540.2912263974102,
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"formula_full": "Ca6 Mn12 O24",
"formula_reduced": "CaMn2O4",
"formula_anonymous": "AB2C4",
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"updated_at": "2021-11-28T01:37:19.254000Z",
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},
{
"id": "mp-1041056",
"created_at": "2022-09-04T14:39:45.811839Z",
"structure_string": "Mg4 Cu8 Te8 O32\n1.0\n6.287388 0.000000 -0.110621\n0.000000 8.749455 0.000000\n-0.004888 0.000000 13.397497\nMg Cu Te O\n4 8 8 32\ndirect\n0.119088 0.155900 0.046854 Mg\n0.880912 0.844100 0.953146 Mg\n0.880912 0.655900 0.453146 Mg\n0.119088 0.344100 0.546854 Mg\n0.746250 0.182767 0.890636 Cu\n0.393936 0.074274 0.622243 Cu\n0.606064 0.925726 0.377757 Cu\n0.253750 0.817233 0.109364 Cu\n0.746250 0.317233 0.390636 Cu\n0.393936 0.425726 0.122243 Cu\n0.253750 0.682767 0.609364 Cu\n0.606064 0.574274 0.877757 Cu\n0.046846 0.445382 0.841433 Te\n0.046846 0.054618 0.341433 Te\n0.647129 0.097626 0.136654 Te\n0.953154 0.945382 0.658567 Te\n0.352871 0.902374 0.863346 Te\n0.352871 0.597626 0.363346 Te\n0.647129 0.402374 0.636654 Te\n0.953154 0.554618 0.158567 Te\n0.042755 0.249234 0.407148 O\n0.689365 0.014081 0.607144 O\n0.194327 0.557948 0.485837 O\n0.805673 0.057948 0.014163 O\n0.042755 0.250766 0.907148 O\n0.957245 0.750766 0.592852 O\n0.092273 0.127932 0.615845 O\n0.518742 0.906230 0.156421 O\n0.518742 0.593770 0.656421 O\n0.277315 0.884752 0.664782 O\n0.722685 0.384752 0.835218 O\n0.481258 0.093770 0.843579 O\n0.907727 0.872068 0.384155 O\n0.927982 0.555201 0.296963 O\n0.425554 0.285902 0.572953 O\n0.425554 0.214098 0.072953 O\n0.072018 0.055201 0.203037 O\n0.481258 0.406230 0.343579 O\n0.072018 0.444799 0.703037 O\n0.805673 0.442052 0.514163 O\n0.689365 0.485919 0.107144 O\n0.722685 0.115248 0.335218 O\n0.957245 0.749234 0.092852 O\n0.092273 0.372068 0.115845 O\n0.194327 0.942052 0.985837 O\n0.574446 0.785902 0.927047 O\n0.310635 0.985919 0.392856 O\n0.310635 0.514081 0.892856 O\n0.907727 0.627932 0.884155 O\n0.574446 0.714098 0.427047 O\n0.277315 0.615248 0.164782 O\n0.927982 0.944799 0.796963 O\n",
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"spacegroup": 14
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{
"id": "mp-1041051",
"created_at": "2022-09-04T14:39:49.738440Z",
"structure_string": "Ca6 V12 O24\n1.0\n3.145579 5.460542 0.000000\n-3.145579 5.460542 0.000000\n0.000000 0.038929 15.475474\nCa V O\n6 12 24\ndirect\n0.833338 0.833338 0.044818 Ca\n0.500641 0.500641 0.377528 Ca\n0.499599 0.499599 0.000701 Ca\n0.166442 0.166442 0.710219 Ca\n0.833026 0.833026 0.287556 Ca\n0.500183 0.500183 0.625853 Ca\n0.335599 0.829759 0.169646 V\n0.334864 0.334864 0.169929 V\n0.999726 0.500531 0.499503 V\n0.829759 0.335599 0.169646 V\n0.166574 0.166574 0.334898 V\n0.001017 0.001017 0.499338 V\n0.668687 0.158836 0.831074 V\n0.500531 0.999726 0.499503 V\n0.158836 0.668687 0.831074 V\n0.833836 0.833836 0.663028 V\n0.670504 0.670504 0.831127 V\n0.166691 0.166691 0.955543 V\n0.650666 0.650666 0.103781 O\n0.499792 0.499792 0.238144 O\n0.197911 0.651524 0.103886 O\n0.651524 0.197911 0.103886 O\n0.028599 0.444856 0.244845 O\n0.307831 0.307831 0.419915 O\n0.444856 0.028599 0.244845 O\n0.166973 0.166973 0.080762 O\n0.877884 0.312876 0.427309 O\n0.173232 0.173232 0.566817 O\n0.027810 0.027810 0.245718 O\n0.312876 0.877884 0.427309 O\n0.693221 0.122945 0.575256 O\n0.974423 0.974423 0.751758 O\n0.122945 0.693221 0.575256 O\n0.827448 0.827448 0.432376 O\n0.834564 0.834564 0.897733 O\n0.550470 0.969036 0.754212 O\n0.691088 0.691088 0.579341 O\n0.969036 0.550470 0.754212 O\n0.329487 0.832387 0.903327 O\n0.499047 0.499047 0.769990 O\n0.832387 0.329487 0.903327 O\n0.333733 0.333733 0.903859 O\n",
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{
"id": "mp-1041048",
"created_at": "2022-09-04T14:43:49.542867Z",
"structure_string": "V8 Zn4 P8 O36\n1.0\n6.304847 0.000000 0.000000\n0.000000 7.445612 0.000000\n0.000000 0.000000 14.324976\nV Zn P O\n8 4 8 36\ndirect\n0.750000 0.852864 0.877595 V\n0.250000 0.147136 0.122405 V\n0.250000 0.352864 0.622405 V\n0.750000 0.647136 0.377595 V\n0.500000 0.500000 0.000000 V\n0.500000 0.000000 0.500000 V\n0.000000 0.000000 0.500000 V\n0.000000 0.500000 0.000000 V\n0.750000 0.429516 0.768767 Zn\n0.750000 0.070484 0.268767 Zn\n0.250000 0.929516 0.731233 Zn\n0.250000 0.570484 0.231233 Zn\n0.250000 0.866422 0.929356 P\n0.750000 0.133578 0.070644 P\n0.750000 0.366422 0.570644 P\n0.250000 0.633578 0.429356 P\n0.750000 0.886447 0.694162 P\n0.750000 0.613553 0.194162 P\n0.250000 0.386447 0.805838 P\n0.250000 0.113553 0.305838 P\n0.039122 0.105149 0.363988 O\n0.539122 0.894851 0.636012 O\n0.960878 0.605149 0.136012 O\n0.460878 0.394851 0.863988 O\n0.960878 0.894851 0.636012 O\n0.460878 0.105149 0.363988 O\n0.039122 0.394851 0.863988 O\n0.539122 0.605149 0.136012 O\n0.250000 0.822959 0.474907 O\n0.750000 0.177041 0.525093 O\n0.750000 0.322959 0.025093 O\n0.250000 0.677041 0.974907 O\n0.750000 0.632338 0.952853 O\n0.250000 0.367662 0.047147 O\n0.250000 0.132338 0.547147 O\n0.750000 0.867662 0.452853 O\n0.750000 0.706880 0.752985 O\n0.250000 0.293120 0.247015 O\n0.250000 0.206880 0.747015 O\n0.750000 0.793120 0.252985 O\n0.437662 0.622165 0.358648 O\n0.937662 0.377835 0.641352 O\n0.562338 0.122165 0.141352 O\n0.062338 0.877835 0.858648 O\n0.562338 0.377835 0.641352 O\n0.062338 0.622165 0.358648 O\n0.437662 0.877835 0.858648 O\n0.937662 0.122165 0.141352 O\n0.750000 0.988435 0.998591 O\n0.250000 0.538110 0.731997 O\n0.250000 0.961890 0.231997 O\n0.750000 0.038110 0.768003 O\n0.750000 0.511565 0.498591 O\n0.250000 0.488435 0.501409 O\n0.250000 0.011565 0.001409 O\n0.750000 0.461890 0.268003 O\n",
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{
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