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{
"id": "mp-707907",
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"structure_string": "Mg2 H48 C12 N24 Cl4 O24\n1.0\n7.437713 0.000000 0.000000\n0.000000 10.569589 0.000000\n0.000000 7.651547 14.521545\nMg H C N Cl O\n2 48 12 24 4 24\ndirect\n0.500000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.814331 0.670417 0.744160 H\n0.685669 0.670417 0.244160 H\n0.185669 0.329583 0.255840 H\n0.314331 0.329583 0.755840 H\n0.617290 0.743113 0.682263 H\n0.882710 0.743113 0.182263 H\n0.382710 0.256887 0.317737 H\n0.117290 0.256887 0.817737 H\n0.093526 0.774727 0.683635 H\n0.406474 0.774727 0.183635 H\n0.906474 0.225273 0.316365 H\n0.593526 0.225273 0.816365 H\n0.100648 0.926150 0.574384 H\n0.399352 0.926150 0.074384 H\n0.899352 0.073850 0.425616 H\n0.600648 0.073850 0.925616 H\n0.120664 0.692856 0.460827 H\n0.379336 0.692856 0.960827 H\n0.879336 0.307144 0.539173 H\n0.620664 0.307144 0.039173 H\n0.173106 0.861206 0.452581 H\n0.326894 0.861206 0.952581 H\n0.826894 0.138794 0.547419 H\n0.673106 0.138794 0.047419 H\n0.294673 0.501191 0.553371 H\n0.205327 0.501191 0.053371 H\n0.705327 0.498809 0.446629 H\n0.794673 0.498809 0.946629 H\n0.478248 0.517261 0.615619 H\n0.021752 0.517261 0.115619 H\n0.521752 0.482739 0.384381 H\n0.978248 0.482739 0.884381 H\n0.176977 0.226629 0.636839 H\n0.323023 0.226629 0.136839 H\n0.823023 0.773371 0.363161 H\n0.676977 0.773371 0.863161 H\n0.295421 0.237244 0.542706 H\n0.204579 0.237244 0.042706 H\n0.704579 0.762756 0.457294 H\n0.795421 0.762756 0.957294 H\n0.195499 0.017421 0.779702 H\n0.304501 0.017421 0.279702 H\n0.804501 0.982579 0.220298 H\n0.695499 0.982579 0.720298 H\n0.326603 0.873696 0.787477 H\n0.173397 0.873696 0.287477 H\n0.673397 0.126304 0.212523 H\n0.826603 0.126304 0.712523 H\n0.848726 0.849027 0.618531 C\n0.651274 0.849027 0.118531 C\n0.151274 0.150973 0.381469 C\n0.348726 0.150973 0.881469 C\n0.337320 0.701793 0.537762 C\n0.162680 0.701793 0.037762 C\n0.662680 0.298207 0.462238 C\n0.837320 0.298207 0.962238 C\n0.332167 0.048474 0.661405 C\n0.167833 0.048474 0.161405 C\n0.667833 0.951526 0.338595 C\n0.832167 0.951526 0.838595 C\n0.753005 0.746372 0.687513 N\n0.746995 0.746372 0.187513 N\n0.246995 0.253628 0.312487 N\n0.253005 0.253628 0.812487 N\n0.027766 0.851785 0.627999 N\n0.472234 0.851785 0.127999 N\n0.972234 0.148215 0.372001 N\n0.527766 0.148215 0.872001 N\n0.202461 0.755875 0.476001 N\n0.297539 0.755875 0.976001 N\n0.797539 0.244125 0.523999 N\n0.702461 0.244125 0.023999 N\n0.362550 0.558154 0.579032 N\n0.137450 0.558154 0.079032 N\n0.637450 0.441846 0.420968 N\n0.862550 0.441846 0.920968 N\n0.263759 0.181122 0.610491 N\n0.236241 0.181122 0.110491 N\n0.736241 0.818878 0.389509 N\n0.763759 0.818878 0.889509 N\n0.285129 0.977270 0.751262 N\n0.214871 0.977270 0.251262 N\n0.714871 0.022730 0.248738 N\n0.785129 0.022730 0.748738 N\n0.143634 0.545625 0.343450 Cl\n0.356366 0.545625 0.843450 Cl\n0.856366 0.454375 0.656550 Cl\n0.643634 0.454375 0.156550 Cl\n0.036705 0.674125 0.333014 O\n0.463295 0.674125 0.833014 O\n0.963295 0.325875 0.666986 O\n0.536705 0.325875 0.166986 O\n0.175190 0.454267 0.444514 O\n0.324810 0.454267 0.944514 O\n0.824810 0.545733 0.555486 O\n0.675190 0.545733 0.055486 O\n0.324271 0.599859 0.298090 O\n0.175729 0.599859 0.798090 O\n0.675729 0.400141 0.701910 O\n0.824271 0.400141 0.201910 O\n0.770382 0.944829 0.546536 O\n0.729618 0.944829 0.046536 O\n0.229618 0.055171 0.453464 O\n0.270382 0.055171 0.953464 O\n0.436936 0.781366 0.557493 O\n0.063064 0.781366 0.057493 O\n0.563064 0.218634 0.442507 O\n0.936936 0.218634 0.942507 O\n0.438371 0.990978 0.627665 O\n0.061629 0.990978 0.127665 O\n0.561629 0.009022 0.372335 O\n0.938371 0.009022 0.872335 O\n",
"nsites": 114,
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"elements": [
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"C",
"N",
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"O"
],
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"density": 1.6045193089136103,
"density_atomic": 0.09986067795174952,
"volume": 1141.5904872494687,
"volume_molar": 6.030542635520426,
"formula_full": "Mg2 H48 C12 N24 Cl4 O24",
"formula_reduced": "MgH24C6N12(ClO6)2",
"formula_anonymous": "AB2C6D12E12F24",
"energy": -691.09774229,
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"updated_at": "2021-11-28T01:38:31.672000Z",
"spacegroup": 14
},
{
"id": "mp-541024",
"created_at": "2022-09-04T14:48:09.244117Z",
"structure_string": "Cs2 Tm2 P8 H24 O36\n1.0\n6.228694 4.367525 0.000000\n-6.228694 4.367525 0.000000\n0.000000 0.341351 15.155273\nCs Tm P H O\n2 2 8 24 36\ndirect\n0.536658 0.463342 0.250000 Cs\n0.463342 0.536658 0.750000 Cs\n0.894156 0.105844 0.250000 Tm\n0.105844 0.894156 0.750000 Tm\n0.962629 0.789846 0.086305 P\n0.210154 0.037371 0.413695 P\n0.037371 0.210154 0.913695 P\n0.789846 0.962629 0.586305 P\n0.832608 0.756307 0.426135 P\n0.243693 0.167392 0.073865 P\n0.167392 0.243693 0.573865 P\n0.756307 0.832608 0.926135 P\n0.879506 0.388244 0.111433 H\n0.611756 0.120494 0.388567 H\n0.120494 0.611756 0.888567 H\n0.388244 0.879506 0.611433 H\n0.776226 0.320231 0.392845 H\n0.679769 0.223774 0.107155 H\n0.223774 0.679769 0.607155 H\n0.320231 0.776226 0.892845 H\n0.272129 0.541948 0.446071 H\n0.458052 0.727871 0.053929 H\n0.727871 0.458052 0.553929 H\n0.541948 0.272129 0.946071 H\n0.270584 0.670202 0.109718 H\n0.329798 0.729416 0.390282 H\n0.729416 0.329798 0.890282 H\n0.670202 0.270584 0.609718 H\n0.125171 0.494029 0.317604 H\n0.505971 0.874829 0.182396 H\n0.874829 0.505971 0.682396 H\n0.494029 0.125171 0.817604 H\n0.035613 0.522077 0.224507 H\n0.477923 0.964387 0.275493 H\n0.964387 0.477923 0.775493 H\n0.522077 0.035613 0.724507 H\n0.050697 0.850995 0.452738 O\n0.149005 0.949303 0.047262 O\n0.949303 0.149005 0.547262 O\n0.850995 0.050697 0.952738 O\n0.839194 0.725304 0.999755 O\n0.274696 0.160806 0.500245 O\n0.160806 0.274696 0.000245 O\n0.725304 0.839194 0.499755 O\n0.862383 0.869964 0.151900 O\n0.130036 0.137617 0.348100 O\n0.137617 0.130036 0.848100 O\n0.869964 0.862383 0.651900 O\n0.017839 0.625835 0.114938 O\n0.374165 0.982161 0.385062 O\n0.982161 0.374165 0.885062 O\n0.625835 0.017839 0.614938 O\n0.169269 0.197365 0.162558 O\n0.802635 0.830731 0.337442 O\n0.830731 0.802635 0.837442 O\n0.197365 0.169269 0.662558 O\n0.775932 0.549738 0.441193 O\n0.450262 0.224068 0.058807 O\n0.224068 0.450262 0.558807 O\n0.549738 0.775932 0.941193 O\n0.805116 0.260667 0.133042 O\n0.739333 0.194884 0.366958 O\n0.194884 0.739333 0.866958 O\n0.260667 0.805116 0.633042 O\n0.299549 0.593241 0.385115 O\n0.406759 0.700451 0.114885 O\n0.700451 0.406759 0.614885 O\n0.593241 0.299549 0.885115 O\n0.026170 0.432631 0.273243 O\n0.567369 0.973830 0.226757 O\n0.973830 0.567369 0.726757 O\n0.432631 0.026170 0.773243 O\n",
"nsites": 72,
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"formula_full": "Cs2 Tm2 P8 H24 O36",
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"spacegroup": 15
},
{
"id": "mp-754830",
"created_at": "2022-09-04T14:48:09.250345Z",
"structure_string": "Mn6 O7 F5\n1.0\n4.670971 0.000000 0.000000\n0.181490 5.615826 0.000000\n0.142529 0.565065 7.701282\nMn O F\n6 7 5\ndirect\n0.500485 0.500636 0.999577 Mn\n0.537039 0.842561 0.657855 Mn\n0.478352 0.170271 0.348131 Mn\n0.008035 0.328101 0.686285 Mn\n0.985059 0.660711 0.319324 Mn\n0.986382 0.996428 0.990517 Mn\n0.806726 0.045454 0.770395 O\n0.806490 0.708250 0.090974 O\n0.695326 0.538872 0.765292 O\n0.693647 0.872218 0.428089 O\n0.301323 0.122844 0.573683 O\n0.306625 0.465375 0.235485 O\n0.183416 0.292662 0.904346 O\n0.816583 0.357196 0.454104 F\n0.696951 0.194867 0.123567 F\n0.309816 0.808498 0.879052 F\n0.189042 0.625305 0.562247 F\n0.198703 0.969747 0.211077 F\n",
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"formula_full": "Mn6 O7 F5",
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{
"id": "mp-1208733",
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"structure_string": "Sr8 Ta4 Co4 O24\n1.0\n7.957264 0.000108 0.002848\n3.977095 -8.064509 -3.977785\n-0.002874 0.000095 -7.958596\nSr Ta Co O\n8 4 4 24\ndirect\n0.624989 0.249948 0.625064 Sr\n0.375056 0.749943 0.875433 Sr\n0.125025 0.249965 0.124960 Sr\n0.874993 0.749944 0.374591 Sr\n0.375034 0.750062 0.375171 Sr\n0.124397 0.250075 0.625086 Sr\n0.874945 0.750037 0.874801 Sr\n0.625555 0.250059 0.124869 Sr\n0.999997 0.000021 0.499989 Ta\n0.750002 0.499999 0.749998 Ta\n0.500008 0.999983 0.000009 Ta\n0.250009 0.499985 0.250013 Ta\n0.500044 0.999933 0.500033 Co\n0.250046 0.499914 0.750048 Co\n0.749983 0.500031 0.249985 Co\n0.000027 0.999948 0.000025 Co\n0.746009 0.000318 0.499042 O\n0.502521 0.499702 0.750728 O\n0.246258 0.999820 0.000873 O\n0.002177 0.500238 0.248874 O\n0.253661 0.000332 0.500645 O\n0.997829 0.499612 0.749598 O\n0.753937 0.999771 0.999335 O\n0.497611 0.500191 0.250902 O\n0.876809 0.246420 0.376819 O\n0.626939 0.746222 0.626924 O\n0.376959 0.246159 0.876962 O\n0.126854 0.746336 0.126866 O\n0.123036 0.753877 0.623010 O\n0.873154 0.253609 0.873172 O\n0.623151 0.753643 0.123151 O\n0.372998 0.253902 0.373023 O\n0.999069 0.000126 0.747608 O\n0.750983 0.499886 0.003822 O\n0.500980 0.999667 0.247838 O\n0.249331 0.500242 0.503772 O\n0.000753 0.000202 0.252228 O\n0.749130 0.499902 0.496282 O\n0.499304 0.999715 0.752472 O\n0.250436 0.500259 0.995976 O\n",
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"formula_full": "Sr8 Ta4 Co4 O24",
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{
"id": "mp-1216755",
"created_at": "2022-09-04T14:48:09.258680Z",
"structure_string": "U2 Co1 Si3\n1.0\n3.725559 0.000000 0.000000\n0.000000 4.024624 0.000000\n0.000000 0.000000 6.893143\nU Co Si\n2 1 3\ndirect\n0.000000 0.500000 0.009687 U\n0.000000 0.000000 0.493394 U\n0.500000 0.500000 0.329391 Co\n0.500000 0.000000 0.834023 Si\n0.500000 0.000000 0.172335 Si\n0.500000 0.500000 0.661170 Si\n",
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"formula_full": "U2 Co1 Si3",
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"energy": -48.18519491000001,
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{
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}