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{
"id": "mp-849308",
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"structure_string": "Cr4 Ag4 O16\n1.0\n8.369361 0.000000 0.000000\n0.000000 5.507531 0.000000\n0.000000 5.062598 7.238309\nCr Ag O\n4 4 16\ndirect\n0.687424 0.390254 0.843440 Cr\n0.187424 0.609746 0.656560 Cr\n0.812576 0.390254 0.343440 Cr\n0.312576 0.609746 0.156560 Cr\n0.528121 0.915373 0.336066 Ag\n0.028121 0.084627 0.163934 Ag\n0.971879 0.915373 0.836066 Ag\n0.471879 0.084627 0.663934 Ag\n0.773881 0.728901 0.285502 O\n0.606327 0.417072 0.658365 O\n0.860497 0.185782 0.907610 O\n0.058200 0.769596 0.486861 O\n0.558200 0.230404 0.013139 O\n0.360497 0.814218 0.592390 O\n0.106327 0.582928 0.841635 O\n0.726119 0.728901 0.785502 O\n0.273881 0.271099 0.214498 O\n0.893673 0.417072 0.158365 O\n0.639503 0.185782 0.407610 O\n0.441800 0.769596 0.986861 O\n0.941800 0.230404 0.513139 O\n0.139503 0.814218 0.092390 O\n0.393673 0.582928 0.341635 O\n0.226119 0.271099 0.714498 O\n",
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{
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"structure_string": "Mg4 Sb8 H8 F56\n1.0\n7.064481 0.000000 0.000000\n0.000000 12.549587 0.000000\n0.000000 0.000000 12.671599\nMg Sb H F\n4 8 8 56\ndirect\n0.280219 0.250000 0.091216 Mg\n0.780219 0.750000 0.408784 Mg\n0.219781 0.250000 0.591216 Mg\n0.719781 0.750000 0.908784 Mg\n0.000000 0.000000 0.000000 Sb\n0.000000 0.500000 0.000000 Sb\n0.452746 0.750000 0.172396 Sb\n0.952746 0.250000 0.327604 Sb\n0.500000 0.500000 0.500000 Sb\n0.500000 0.000000 0.500000 Sb\n0.047254 0.750000 0.672396 Sb\n0.547254 0.250000 0.827604 Sb\n0.594938 0.114818 0.114535 H\n0.594938 0.385182 0.114535 H\n0.094938 0.614818 0.385465 H\n0.094938 0.885182 0.385465 H\n0.905062 0.114818 0.614535 H\n0.905062 0.385182 0.614535 H\n0.405062 0.614818 0.885465 H\n0.405062 0.885182 0.885465 H\n0.747215 0.039310 0.042778 F\n0.747215 0.460690 0.042778 F\n0.090733 0.137204 0.052906 F\n0.090733 0.362796 0.052906 F\n0.640926 0.750000 0.057380 F\n0.260771 0.750000 0.067396 F\n0.467612 0.136784 0.133566 F\n0.467612 0.363216 0.133566 F\n0.038131 0.559820 0.134992 F\n0.038131 0.940180 0.134992 F\n0.469845 0.599401 0.173538 F\n0.469845 0.900599 0.173538 F\n0.789872 0.250000 0.207626 F\n0.178364 0.250000 0.235586 F\n0.678364 0.750000 0.264414 F\n0.289872 0.750000 0.292374 F\n0.969845 0.099401 0.326462 F\n0.969845 0.400599 0.326462 F\n0.538131 0.059820 0.365008 F\n0.538131 0.440180 0.365008 F\n0.967612 0.636784 0.366434 F\n0.967612 0.863216 0.366434 F\n0.760771 0.250000 0.432604 F\n0.140926 0.250000 0.442620 F\n0.590733 0.637204 0.447094 F\n0.590733 0.862796 0.447094 F\n0.247215 0.539310 0.457222 F\n0.247215 0.960690 0.457222 F\n0.752785 0.039310 0.542778 F\n0.752785 0.460690 0.542778 F\n0.409267 0.137204 0.552906 F\n0.409267 0.362796 0.552906 F\n0.859074 0.750000 0.557380 F\n0.239229 0.750000 0.567396 F\n0.032388 0.136784 0.633566 F\n0.032388 0.363216 0.633566 F\n0.461869 0.559820 0.634992 F\n0.461869 0.940180 0.634992 F\n0.030155 0.599401 0.673538 F\n0.030155 0.900599 0.673538 F\n0.710128 0.250000 0.707626 F\n0.321636 0.250000 0.735586 F\n0.821636 0.750000 0.764414 F\n0.210128 0.750000 0.792374 F\n0.530155 0.099401 0.826462 F\n0.530155 0.400599 0.826462 F\n0.961869 0.059820 0.865008 F\n0.961869 0.440180 0.865008 F\n0.532388 0.636784 0.866434 F\n0.532388 0.863216 0.866434 F\n0.739229 0.250000 0.932604 F\n0.359074 0.250000 0.942620 F\n0.909267 0.637204 0.947094 F\n0.909267 0.862796 0.947094 F\n0.252785 0.960690 0.957222 F\n0.252785 0.539310 0.957222 F\n",
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"elements": [
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],
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"density": 3.168003823640577,
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"volume": 1123.4173221620786,
"volume_molar": 8.901812166160926,
"formula_full": "Mg4 Sb8 H8 F56",
"formula_reduced": "MgSb2H2F14",
"formula_anonymous": "AB2C2D14",
"energy": -375.14023094,
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"updated_at": "2021-11-28T01:35:25.152000Z",
"spacegroup": 62
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{
"id": "mp-849312",
"created_at": "2022-09-04T14:40:15.216598Z",
"structure_string": "Li4 Mn4 P12 H4 O40\n1.0\n5.016875 0.000000 0.000000\n0.000000 12.521700 0.000000\n0.000000 0.000000 14.581330\nLi Mn P H O\n4 4 12 4 40\ndirect\n0.148155 0.208206 0.040899 Li\n0.148155 0.291794 0.540899 Li\n0.851845 0.708206 0.040899 Li\n0.851845 0.791794 0.540899 Li\n0.984354 0.162496 0.736695 Mn\n0.984354 0.337504 0.236695 Mn\n0.015646 0.662496 0.736695 Mn\n0.015646 0.837504 0.236695 Mn\n0.252617 0.085195 0.229862 P\n0.480752 0.082145 0.619778 P\n0.484086 0.256327 0.353732 P\n0.484086 0.243673 0.853732 P\n0.480752 0.417855 0.119778 P\n0.252617 0.414805 0.729862 P\n0.747383 0.585195 0.229862 P\n0.519248 0.582145 0.619778 P\n0.515914 0.756327 0.353732 P\n0.515914 0.743673 0.853732 P\n0.519248 0.917855 0.119778 P\n0.747383 0.914805 0.729862 P\n0.502130 0.124523 0.481496 H\n0.502130 0.375477 0.981496 H\n0.497870 0.624523 0.481496 H\n0.497870 0.875477 0.981496 H\n0.486834 0.031007 0.168197 O\n0.910221 0.000868 0.773834 O\n0.544580 0.055846 0.517376 O\n0.431776 0.140946 0.306069 O\n0.188887 0.116859 0.625883 O\n0.117147 0.167986 0.170823 O\n0.307502 0.160078 0.807472 O\n0.672481 0.165811 0.658119 O\n0.415084 0.240067 0.454283 O\n0.784001 0.222393 0.840920 O\n0.784001 0.277607 0.340920 O\n0.415084 0.259933 0.954283 O\n0.672481 0.334189 0.158119 O\n0.307502 0.339922 0.307472 O\n0.117147 0.332014 0.670823 O\n0.188887 0.383141 0.125883 O\n0.431776 0.359054 0.806069 O\n0.544580 0.444154 0.017376 O\n0.910221 0.499132 0.273834 O\n0.486834 0.468993 0.668197 O\n0.513166 0.531007 0.168197 O\n0.089779 0.500868 0.773834 O\n0.455420 0.555846 0.517376 O\n0.568224 0.640946 0.306069 O\n0.811113 0.616859 0.625883 O\n0.882853 0.667986 0.170823 O\n0.692498 0.660078 0.807472 O\n0.327519 0.665811 0.658119 O\n0.584916 0.740067 0.454283 O\n0.215999 0.722393 0.840920 O\n0.215999 0.777607 0.340920 O\n0.584916 0.759933 0.954283 O\n0.327519 0.834189 0.158119 O\n0.692498 0.839922 0.307472 O\n0.882853 0.832014 0.670823 O\n0.811113 0.883141 0.125883 O\n0.568224 0.859054 0.806069 O\n0.455420 0.944154 0.017376 O\n0.089779 0.999132 0.273834 O\n0.513166 0.968993 0.668197 O\n",
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"elements": [
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"volume": 915.9962881026543,
"volume_molar": 8.619154035299527,
"formula_full": "Li4 Mn4 P12 H4 O40",
"formula_reduced": "LiMnP3HO10",
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"energy": -476.16935721,
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"spacegroup": 29
},
{
"id": "mp-849313",
"created_at": "2022-09-04T14:42:02.720906Z",
"structure_string": "Li6 V3 Cr6 O18\n1.0\n4.478766 6.473002 0.000000\n-4.478766 6.473002 0.000000\n0.000000 1.505854 5.811097\nLi V Cr O\n6 3 6 18\ndirect\n0.000865 0.333024 0.673057 Li\n0.333024 0.000865 0.673057 Li\n0.999135 0.666976 0.326943 Li\n0.666976 0.999135 0.326943 Li\n0.330752 0.669248 0.000000 Li\n0.669248 0.330752 0.000000 Li\n0.336009 0.663991 0.500000 V\n0.000000 0.000000 0.500000 V\n0.663991 0.336009 0.500000 V\n0.001658 0.331108 0.164017 Cr\n0.664783 0.664783 0.163757 Cr\n0.331108 0.001658 0.164017 Cr\n0.998342 0.668892 0.835983 Cr\n0.668892 0.998342 0.835983 Cr\n0.335217 0.335217 0.836243 Cr\n0.504754 0.504754 0.270695 O\n0.844309 0.501021 0.940350 O\n0.501021 0.844309 0.940350 O\n0.495246 0.495246 0.729305 O\n0.824785 0.483348 0.402145 O\n0.483348 0.824785 0.402145 O\n0.155691 0.498979 0.059650 O\n0.821742 0.821742 0.069465 O\n0.498979 0.155691 0.059650 O\n0.175215 0.516652 0.597855 O\n0.849805 0.849805 0.587615 O\n0.516652 0.175215 0.597855 O\n0.174628 0.831671 0.277875 O\n0.831671 0.174628 0.277875 O\n0.178258 0.178258 0.930535 O\n0.168329 0.825372 0.722125 O\n0.825372 0.168329 0.722125 O\n0.150195 0.150195 0.412385 O\n",
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"formula_full": "Li6 V3 Cr6 O18",
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},
{
"id": "mp-849314",
"created_at": "2022-09-04T14:46:59.946990Z",
"structure_string": "Fe10 O9 F11\n1.0\n15.505047 0.000000 0.000000\n0.000000 4.754664 0.000000\n0.000000 0.181117 4.762898\nFe O F\n10 9 11\ndirect\n0.302866 0.994433 0.985741 Fe\n0.500000 0.976743 0.974222 Fe\n0.697134 0.994433 0.985741 Fe\n0.908983 0.971462 0.011856 Fe\n0.091017 0.971462 0.011856 Fe\n0.388040 0.523947 0.522569 Fe\n0.797660 0.502436 0.480522 Fe\n0.611960 0.523947 0.522569 Fe\n0.000000 0.543296 0.502328 Fe\n0.202340 0.502436 0.480522 Fe\n0.401715 0.811752 0.806035 O\n0.598285 0.811752 0.806035 O\n0.000000 0.798310 0.799510 O\n0.299092 0.702053 0.295349 O\n0.700908 0.702053 0.295349 O\n0.896893 0.685560 0.315025 O\n0.103107 0.685560 0.315025 O\n0.296873 0.302209 0.694814 O\n0.703127 0.302209 0.694814 O\n0.799365 0.800713 0.802574 F\n0.200635 0.800713 0.802574 F\n0.500000 0.695602 0.311686 F\n0.500000 0.315977 0.693116 F\n0.898957 0.295822 0.705304 F\n0.101043 0.295822 0.705304 F\n0.404898 0.198810 0.193678 F\n0.799350 0.189124 0.187727 F\n0.595102 0.198810 0.193678 F\n0.200650 0.189124 0.187727 F\n0.000000 0.213431 0.216754 F\n",
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},
{
"id": "mp-849315",
"created_at": "2022-09-04T14:39:44.282856Z",
"structure_string": "Li12 P12 W8 O48\n1.0\n9.077263 0.000000 0.000000\n0.000000 8.866455 0.000000\n0.000000 8.813888 12.627512\nLi P W O\n12 12 8 48\ndirect\n0.071041 0.234004 0.705213 Li\n0.775456 0.611190 0.178274 Li\n0.729149 0.975212 0.822443 Li\n0.229149 0.024788 0.677557 Li\n0.275456 0.388810 0.321726 Li\n0.571041 0.765996 0.794787 Li\n0.428959 0.234004 0.205213 Li\n0.724544 0.611190 0.678274 Li\n0.770851 0.975212 0.322443 Li\n0.270851 0.024788 0.177557 Li\n0.224544 0.388810 0.821726 Li\n0.928959 0.765996 0.294787 Li\n0.245176 0.450911 0.500541 P\n0.392094 0.043487 0.849777 P\n0.102357 0.742862 0.149126 P\n0.602357 0.257138 0.350874 P\n0.892094 0.956513 0.650223 P\n0.745176 0.549089 0.999459 P\n0.254824 0.450911 0.000541 P\n0.107906 0.043487 0.349777 P\n0.397643 0.742862 0.649126 P\n0.897643 0.257138 0.850874 P\n0.607906 0.956513 0.150223 P\n0.754824 0.549089 0.499459 P\n0.542003 0.142308 0.612880 W\n0.042003 0.857692 0.887120 W\n0.957997 0.142308 0.112880 W\n0.457997 0.857692 0.387120 W\n0.456818 0.640743 0.113227 W\n0.956818 0.359257 0.386773 W\n0.043182 0.640743 0.613227 W\n0.543182 0.359257 0.886773 W\n0.869953 0.533993 0.429951 O\n0.670955 0.371324 0.575171 O\n0.890001 0.081900 0.849658 O\n0.594966 0.763264 0.172661 O\n0.340127 0.282631 0.582801 O\n0.409002 0.891832 0.966322 O\n0.235489 0.037610 0.807737 O\n0.977896 0.622968 0.232340 O\n0.169416 0.394885 0.432332 O\n0.252382 0.642652 0.187645 O\n0.054179 0.783922 0.043966 O\n0.513809 0.016259 0.786249 O\n0.013809 0.983741 0.713751 O\n0.554179 0.216078 0.456034 O\n0.752382 0.357348 0.312355 O\n0.669416 0.605115 0.067668 O\n0.477896 0.377032 0.267660 O\n0.735489 0.962390 0.692263 O\n0.909002 0.108168 0.533678 O\n0.840127 0.717369 0.917199 O\n0.390001 0.918100 0.650342 O\n0.094966 0.236736 0.327339 O\n0.170955 0.628676 0.924829 O\n0.369953 0.466007 0.070049 O\n0.630047 0.533993 0.929951 O\n0.829045 0.371324 0.075171 O\n0.905034 0.763264 0.672661 O\n0.609999 0.081900 0.349658 O\n0.159873 0.282631 0.082801 O\n0.090998 0.891832 0.466322 O\n0.264511 0.037610 0.307737 O\n0.522104 0.622968 0.732340 O\n0.330584 0.394885 0.932332 O\n0.247618 0.642652 0.687645 O\n0.445821 0.783922 0.543966 O\n0.986191 0.016259 0.286249 O\n0.486191 0.983741 0.213751 O\n0.945821 0.216078 0.956034 O\n0.747618 0.357348 0.812355 O\n0.830584 0.605115 0.567668 O\n0.022104 0.377032 0.767660 O\n0.764511 0.962390 0.192263 O\n0.590998 0.108168 0.033678 O\n0.659873 0.717369 0.417199 O\n0.405034 0.236736 0.827339 O\n0.109999 0.918100 0.150342 O\n0.329045 0.628676 0.424829 O\n0.130047 0.466007 0.570049 O\n",
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},
{
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"spacegroup": 13
}
]
}