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{
"id": "mp-1234777",
"created_at": "2022-09-04T14:47:23.317598Z",
"structure_string": "Mg1 Co6 Ag2 P6 H4 O24\n1.0\n6.222358 0.020418 -1.901337\n-2.472388 8.570998 0.198779\n0.091082 0.394072 9.040205\nMg Co Ag P H O\n1 6 2 6 4 24\ndirect\n0.835893 0.055591 0.673256 Mg\n0.254336 0.771997 0.210981 Co\n0.616207 0.545728 0.873474 Co\n0.087076 0.846842 0.500754 Co\n0.394798 0.457941 0.140165 Co\n0.877693 0.099476 0.390768 Co\n0.745606 0.311916 0.825850 Co\n0.226042 0.430378 0.537791 Ag\n0.776528 0.485308 0.509496 Ag\n0.230398 0.212081 0.847982 P\n0.746440 0.818852 0.162580 P\n0.398649 0.151125 0.388871 P\n0.141428 0.641918 0.842642 P\n0.573918 0.784241 0.579675 P\n0.903370 0.406331 0.177500 P\n0.325631 0.118059 0.139201 H\n0.185192 0.896537 0.894033 H\n0.673095 0.837908 0.896116 H\n0.824060 0.151064 0.105631 H\n0.322089 0.556041 0.911680 O\n0.201906 0.793010 0.952084 O\n0.599922 0.884228 0.723598 O\n0.871319 0.262656 0.066105 O\n0.407203 0.321926 0.341968 O\n0.128910 0.689924 0.675196 O\n0.571463 0.613675 0.626017 O\n0.907299 0.339360 0.339919 O\n0.206576 0.080911 0.463493 O\n0.349358 0.048576 0.236316 O\n0.741887 0.780117 0.990258 O\n0.749568 0.990541 0.170732 O\n0.298626 0.239971 0.022666 O\n0.149972 0.035026 0.806032 O\n0.542487 0.711426 0.206285 O\n0.963654 0.782727 0.263146 O\n0.422965 0.300651 0.777484 O\n0.788197 0.869649 0.526241 O\n0.915704 0.540699 0.854402 O\n0.623748 0.140842 0.498354 O\n0.126547 0.522830 0.176455 O\n0.363230 0.792530 0.450693 O\n0.705678 0.475651 0.111600 O\n0.015328 0.266242 0.760948 O\n",
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"O"
],
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"density_atomic": 0.08858004338168124,
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"volume_molar": 6.798529928520455,
"formula_full": "Mg1 Co6 Ag2 P6 H4 O24",
"formula_reduced": "MgCo6Ag2P6(HO6)4",
"formula_anonymous": "AB2C4D6E6F24",
"energy": -296.97543617,
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"updated_at": "2021-11-28T01:37:59.159000Z",
"spacegroup": 1
},
{
"id": "mp-1233042",
"created_at": "2022-09-04T14:44:02.107574Z",
"structure_string": "Mg1 Co6 Ag2 P6 H4 O24\n1.0\n6.409207 0.019701 -1.973353\n-2.647023 8.300840 -0.152067\n-0.076249 -0.032909 8.770633\nMg Co Ag P H O\n1 6 2 6 4 24\ndirect\n0.111837 0.627754 0.398620 Mg\n0.274338 0.802345 0.181914 Co\n0.629044 0.552219 0.878919 Co\n0.101100 0.911033 0.548601 Co\n0.381989 0.457470 0.121716 Co\n0.886986 0.121171 0.464382 Co\n0.756525 0.224079 0.787060 Co\n0.273971 0.409040 0.565976 Ag\n0.711493 0.535391 0.486184 Ag\n0.254756 0.182346 0.827897 P\n0.746630 0.810009 0.180635 P\n0.400717 0.172070 0.386867 P\n0.103601 0.599804 0.815635 P\n0.596714 0.832391 0.614085 P\n0.890755 0.389093 0.158306 P\n0.321819 0.122738 0.123275 H\n0.182998 0.874228 0.866306 H\n0.688403 0.897189 0.874821 H\n0.799667 0.076479 0.140559 H\n0.299712 0.535932 0.890529 O\n0.138428 0.761950 0.918539 O\n0.651723 0.954847 0.771488 O\n0.850157 0.233804 0.050676 O\n0.411684 0.343033 0.332048 O\n0.087624 0.636191 0.638116 O\n0.583139 0.663395 0.671716 O\n0.917052 0.365394 0.340822 O\n0.204256 0.117999 0.450644 O\n0.356400 0.057812 0.228966 O\n0.740141 0.787614 0.004615 O\n0.764906 0.995031 0.219005 O\n0.280714 0.220568 0.007297 O\n0.238811 0.004096 0.792094 O\n0.537229 0.706611 0.212120 O\n0.952279 0.780527 0.300522 O\n0.461908 0.288171 0.787213 O\n0.780072 0.888669 0.539906 O\n0.882818 0.481587 0.818322 O\n0.616908 0.172672 0.515810 O\n0.115016 0.521553 0.173581 O\n0.371800 0.826865 0.493339 O\n0.702123 0.466329 0.097089 O\n0.041752 0.217499 0.722218 O\n",
"nsites": 43,
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"elements": [
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"O"
],
"chemical_system": "Ag-Co-H-Mg-O-P",
"density": 4.163670021887602,
"density_atomic": 0.09235035851167239,
"volume": 465.61811662664115,
"volume_molar": 6.520971717980767,
"formula_full": "Mg1 Co6 Ag2 P6 H4 O24",
"formula_reduced": "MgCo6Ag2P6(HO6)4",
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"energy": -296.81490496,
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"spacegroup": 1
},
{
"id": "mp-1233847",
"created_at": "2022-09-04T14:41:55.198842Z",
"structure_string": "Mg1 Co6 Ag2 P6 H4 O24\n1.0\n6.228188 0.002285 -1.943012\n-2.472272 8.648729 0.249499\n0.013531 0.418634 8.926068\nMg Co Ag P H O\n1 6 2 6 4 24\ndirect\n0.046309 0.330821 0.931691 Mg\n0.251650 0.780338 0.236174 Co\n0.642163 0.576401 0.912656 Co\n0.106989 0.863241 0.538359 Co\n0.471373 0.509362 0.239691 Co\n0.887532 0.127839 0.448934 Co\n0.641629 0.193980 0.692212 Co\n0.333823 0.456676 0.532957 Ag\n0.764772 0.482825 0.522823 Ag\n0.230154 0.159635 0.793503 P\n0.755061 0.833318 0.178425 P\n0.357026 0.141519 0.350527 P\n0.129786 0.629831 0.845449 P\n0.608305 0.829205 0.606772 P\n0.918948 0.414122 0.201657 P\n0.271459 0.081354 0.099221 H\n0.205206 0.881443 0.872940 H\n0.676496 0.904567 0.850946 H\n0.814993 0.103741 0.142742 H\n0.302801 0.532137 0.910889 O\n0.191436 0.780280 0.947195 O\n0.640997 0.951094 0.741425 O\n0.892590 0.276859 0.094623 O\n0.341051 0.294770 0.272642 O\n0.106955 0.670184 0.672617 O\n0.610444 0.673510 0.689904 O\n0.938665 0.354824 0.372376 O\n0.183787 0.084811 0.443059 O\n0.303460 0.023341 0.208757 O\n0.733745 0.807458 0.005624 O\n0.761451 0.009138 0.206377 O\n0.215846 0.171793 0.962820 O\n0.216658 0.991349 0.758649 O\n0.546154 0.739082 0.225159 O\n0.963992 0.793536 0.289420 O\n0.450017 0.272723 0.776108 O\n0.798556 0.893010 0.531619 O\n0.911088 0.518350 0.866461 O\n0.588165 0.140067 0.460684 O\n0.136053 0.542874 0.203147 O\n0.381361 0.821137 0.483904 O\n0.713892 0.482374 0.135645 O\n0.027158 0.218831 0.688525 O\n",
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"elements": [
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],
"chemical_system": "Ag-Co-H-Mg-O-P",
"density": 4.018414461351452,
"density_atomic": 0.08912858468694314,
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"formula_full": "Mg1 Co6 Ag2 P6 H4 O24",
"formula_reduced": "MgCo6Ag2P6(HO6)4",
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"energy": -297.90826738,
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{
"id": "mp-1234694",
"created_at": "2022-09-04T14:44:28.027829Z",
"structure_string": "Mg1 Co6 Ag2 P6 H4 O24\n1.0\n6.244209 -0.149681 -1.837437\n-2.694858 8.678786 0.239294\n0.154999 0.457285 8.918811\nMg Co Ag P H O\n1 6 2 6 4 24\ndirect\n0.995922 0.035920 0.639736 Mg\n0.253545 0.748601 0.212073 Co\n0.620356 0.556203 0.875226 Co\n0.061690 0.768688 0.477972 Co\n0.401049 0.461976 0.145710 Co\n0.736343 0.082991 0.354743 Co\n0.766631 0.279662 0.779401 Co\n0.179449 0.450578 0.526034 Ag\n0.765312 0.502985 0.481068 Ag\n0.273625 0.209981 0.871546 P\n0.752868 0.816438 0.143364 P\n0.391676 0.184395 0.431676 P\n0.141739 0.634845 0.845173 P\n0.589499 0.788705 0.577118 P\n0.886982 0.390882 0.159910 P\n0.348487 0.141011 0.182023 H\n0.208574 0.880170 0.921468 H\n0.682911 0.863374 0.830374 H\n0.821177 0.145006 0.081391 H\n0.312467 0.546764 0.908623 O\n0.184682 0.770635 0.969392 O\n0.663611 0.911320 0.716993 O\n0.845629 0.255899 0.035968 O\n0.393088 0.348531 0.368698 O\n0.169173 0.723082 0.697128 O\n0.551951 0.623973 0.641904 O\n0.876105 0.312348 0.316167 O\n0.186001 0.101682 0.490541 O\n0.387866 0.085845 0.286113 O\n0.733281 0.781571 0.971076 O\n0.763281 0.986479 0.160552 O\n0.300160 0.243030 0.042840 O\n0.235819 0.036067 0.840752 O\n0.549823 0.706016 0.200016 O\n0.974010 0.786705 0.246407 O\n0.474359 0.312948 0.808664 O\n0.797584 0.849465 0.508501 O\n0.903160 0.520342 0.831059 O\n0.618204 0.191521 0.551657 O\n0.120635 0.508708 0.168378 O\n0.383370 0.801769 0.449700 O\n0.707635 0.472886 0.101025 O\n0.050265 0.234690 0.761216 O\n",
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"formula_full": "Mg1 Co6 Ag2 P6 H4 O24",
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{
"id": "mp-1234730",
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"structure_string": "Mg1 Co6 Ag2 P6 H4 O24\n1.0\n6.118111 0.099153 -1.864681\n-2.238709 8.912141 0.418914\n0.171792 0.703254 9.049065\nMg Co Ag P H O\n1 6 2 6 4 24\ndirect\n0.485321 0.488087 0.719282 Mg\n0.332786 0.772517 0.339738 Co\n0.824390 0.655427 0.977526 Co\n0.102005 0.864738 0.557968 Co\n0.318030 0.388926 0.064454 Co\n0.878063 0.133350 0.449739 Co\n0.731042 0.220711 0.748532 Co\n0.234022 0.481473 0.416987 Ag\n0.667608 0.562992 0.456939 Ag\n0.229996 0.160500 0.811222 P\n0.789617 0.854526 0.217649 P\n0.373101 0.149838 0.384696 P\n0.057014 0.574790 0.785616 P\n0.637314 0.858465 0.666209 P\n0.848609 0.369001 0.138290 P\n0.319137 0.061717 0.161765 H\n0.184033 0.904355 0.859319 H\n0.720019 0.931081 0.904024 H\n0.795273 0.127641 0.122382 H\n0.258700 0.495546 0.843177 O\n0.087126 0.703026 0.892693 O\n0.680726 0.978871 0.791920 O\n0.788347 0.224058 0.043659 O\n0.345274 0.288117 0.279410 O\n0.044128 0.641006 0.619702 O\n0.635546 0.707659 0.759343 O\n0.865163 0.325300 0.309215 O\n0.188989 0.093793 0.470526 O\n0.358642 0.020961 0.270243 O\n0.801244 0.843532 0.049066 O\n0.808318 0.020541 0.243415 O\n0.244217 0.175836 0.980312 O\n0.235431 0.989399 0.790054 O\n0.564154 0.760355 0.237814 O\n0.988178 0.790869 0.326865 O\n0.433659 0.256745 0.758966 O\n0.813269 0.907679 0.574059 O\n0.834077 0.456938 0.788014 O\n0.601136 0.166259 0.504311 O\n0.065692 0.470903 0.113484 O\n0.410966 0.857587 0.551246 O\n0.661914 0.462570 0.069163 O\n0.017723 0.200752 0.701004 O\n",
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"formula_full": "Mg1 Co6 Ag2 P6 H4 O24",
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},
{
"id": "mp-1233022",
"created_at": "2022-09-04T14:42:56.071561Z",
"structure_string": "Mg1 Co6 Ag2 P6 H4 O24\n1.0\n6.252172 -0.124699 -1.707425\n-2.763753 8.945962 -0.155210\n0.158098 0.037714 8.349232\nMg Co Ag P H O\n1 6 2 6 4 24\ndirect\n0.495273 0.996860 0.999913 Mg\n0.244156 0.690183 0.311599 Co\n0.620565 0.548766 0.871286 Co\n0.142198 0.901204 0.570520 Co\n0.379764 0.451262 0.128657 Co\n0.857447 0.099121 0.429134 Co\n0.756075 0.309394 0.689442 Co\n0.209589 0.468516 0.522620 Ag\n0.790451 0.531075 0.477337 Ag\n0.245752 0.215155 0.791928 P\n0.754495 0.784712 0.208091 P\n0.379865 0.169287 0.363747 P\n0.134520 0.634711 0.850234 P\n0.620066 0.830639 0.636368 P\n0.865825 0.365677 0.149300 P\n0.286227 0.152515 0.092357 H\n0.038746 0.777251 0.016566 H\n0.714418 0.847702 0.907772 H\n0.962386 0.223519 0.983677 H\n0.324492 0.565897 0.905476 O\n0.184728 0.769686 0.996054 O\n0.638723 0.908380 0.819376 O\n0.816604 0.232121 0.002921 O\n0.388419 0.332666 0.337122 O\n0.132897 0.710910 0.691459 O\n0.612019 0.667268 0.662712 O\n0.866478 0.289174 0.307914 O\n0.173534 0.084664 0.423110 O\n0.360438 0.091045 0.180818 O\n0.787274 0.751565 0.030044 O\n0.711658 0.941319 0.201703 O\n0.214068 0.248422 0.970225 O\n0.287043 0.058065 0.797808 O\n0.549583 0.667240 0.245364 O\n0.970573 0.779054 0.333946 O\n0.450867 0.332385 0.754631 O\n0.826187 0.915713 0.577003 O\n0.906722 0.514216 0.837959 O\n0.591716 0.154868 0.485852 O\n0.094162 0.486496 0.162887 O\n0.408073 0.844990 0.514331 O\n0.676146 0.434889 0.094419 O\n0.029775 0.221421 0.666313 O\n",
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{
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"id": "mp-707774",
"created_at": "2022-09-04T14:42:03.500456Z",
"structure_string": "Mg12 B8 H36 S4 O52 F4\n1.0\n8.526515 0.000000 0.000000\n0.000000 10.268004 0.000000\n0.000000 0.000000 13.107021\nMg B H S O F\n12 8 36 4 52 4\ndirect\n0.004366 0.653969 0.250000 Mg\n0.495634 0.153969 0.250000 Mg\n0.995634 0.346031 0.750000 Mg\n0.504366 0.846031 0.750000 Mg\n0.108326 0.577202 0.608418 Mg\n0.391674 0.077202 0.891582 Mg\n0.891674 0.422798 0.108418 Mg\n0.608326 0.922798 0.391582 Mg\n0.891674 0.422798 0.391582 Mg\n0.608326 0.922798 0.108418 Mg\n0.108326 0.577202 0.891582 Mg\n0.391674 0.077202 0.608418 Mg\n0.362965 0.805619 0.518748 B\n0.137035 0.305619 0.981252 B\n0.637035 0.194381 0.018748 B\n0.862965 0.694381 0.481252 B\n0.637035 0.194381 0.481252 B\n0.862965 0.694381 0.018748 B\n0.362965 0.805619 0.981252 B\n0.137035 0.305619 0.518748 B\n0.686658 0.596920 0.279276 H\n0.813342 0.096920 0.220724 H\n0.313342 0.403080 0.779276 H\n0.186658 0.903080 0.720724 H\n0.313342 0.403080 0.720724 H\n0.186658 0.903080 0.779276 H\n0.686658 0.596920 0.220724 H\n0.813342 0.096920 0.279276 H\n0.357845 0.625177 0.459419 H\n0.142155 0.125177 0.040581 H\n0.642155 0.374823 0.959419 H\n0.857845 0.874823 0.540581 H\n0.642155 0.374823 0.540581 H\n0.857845 0.874823 0.959419 H\n0.357845 0.625177 0.040581 H\n0.142155 0.125177 0.459419 H\n0.311402 0.840744 0.137796 H\n0.188598 0.340744 0.362204 H\n0.688598 0.159256 0.637796 H\n0.811402 0.659256 0.862204 H\n0.688598 0.159256 0.862204 H\n0.811402 0.659256 0.637796 H\n0.311402 0.840744 0.362204 H\n0.188598 0.340744 0.137796 H\n0.914368 0.873947 0.308067 H\n0.585632 0.373947 0.191933 H\n0.085632 0.126053 0.808067 H\n0.414368 0.626053 0.691933 H\n0.085632 0.126053 0.691933 H\n0.414368 0.626053 0.808067 H\n0.914368 0.873947 0.191933 H\n0.585632 0.373947 0.308067 H\n0.446909 0.256105 0.750000 H\n0.053091 0.756105 0.750000 H\n0.553091 0.743895 0.250000 H\n0.946909 0.243895 0.250000 H\n0.154826 0.981165 0.250000 S\n0.345174 0.481165 0.250000 S\n0.845174 0.018835 0.750000 S\n0.654826 0.518835 0.750000 S\n0.939341 0.009835 0.654828 O\n0.560659 0.509835 0.845172 O\n0.060659 0.990165 0.154828 O\n0.439341 0.490165 0.345172 O\n0.060659 0.990165 0.345172 O\n0.439341 0.490165 0.154828 O\n0.939341 0.009835 0.845172 O\n0.560659 0.509835 0.654828 O\n0.227035 0.843780 0.250000 O\n0.272965 0.343780 0.250000 O\n0.772965 0.156220 0.750000 O\n0.727035 0.656220 0.750000 O\n0.222146 0.582022 0.250000 O\n0.277854 0.082022 0.250000 O\n0.777854 0.417978 0.750000 O\n0.722146 0.917978 0.750000 O\n0.914691 0.625519 0.401134 O\n0.585309 0.125519 0.098866 O\n0.085309 0.374481 0.901134 O\n0.414691 0.874481 0.598866 O\n0.085309 0.374481 0.598866 O\n0.414691 0.874481 0.901134 O\n0.914691 0.625519 0.098866 O\n0.585309 0.125519 0.401134 O\n0.073673 0.759496 0.657314 O\n0.426327 0.259496 0.842686 O\n0.926327 0.240504 0.157314 O\n0.573673 0.740504 0.342686 O\n0.926327 0.240504 0.342686 O\n0.573673 0.740504 0.157314 O\n0.073673 0.759496 0.842686 O\n0.426327 0.259496 0.657314 O\n0.313014 0.672392 0.518716 O\n0.186986 0.172392 0.981284 O\n0.686986 0.327608 0.018716 O\n0.813014 0.827608 0.481284 O\n0.686986 0.327608 0.481284 O\n0.813014 0.827608 0.018716 O\n0.313014 0.672392 0.981284 O\n0.186986 0.172392 0.518716 O\n0.125933 0.179305 0.750000 O\n0.374067 0.679305 0.750000 O\n0.874067 0.820695 0.250000 O\n0.625933 0.320695 0.250000 O\n0.630991 0.127099 0.574571 O\n0.869009 0.627099 0.925429 O\n0.369009 0.872901 0.074571 O\n0.130991 0.372901 0.425429 O\n0.369009 0.872901 0.425429 O\n0.130991 0.372901 0.074571 O\n0.630991 0.127099 0.925429 O\n0.869009 0.627099 0.574571 O\n0.432423 0.028233 0.750000 F\n0.067577 0.528233 0.750000 F\n0.567577 0.971767 0.250000 F\n0.932423 0.471767 0.250000 F\n",
"nsites": 116,
"nelements": 6,
"elements": [
"Mg",
"B",
"H",
"S",
"O",
"F"
],
"chemical_system": "B-F-H-Mg-O-S",
"density": 2.0991913441200305,
"density_atomic": 0.10108725519406796,
"volume": 1147.523491238361,
"volume_molar": 5.957368956589686,
"formula_full": "Mg12 B8 H36 S4 O52 F4",
"formula_reduced": "Mg3B2H9SO13F",
"formula_anonymous": "ABC2D3E9F13",
"energy": -680.68347451,
"energy_per_atom": -5.867960987155173,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -643.11147451,
"band_gap": 0.4158999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.9996235,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:36.609000Z",
"spacegroup": 62
}
]
}