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{
"id": "mp-1180600",
"created_at": "2022-09-04T14:39:19.007041Z",
"structure_string": "Li4 Mg4 Al12 H48\n1.0\n6.967593 0.000000 -4.861779\n0.000000 8.839742 0.000000\n0.007079 0.000000 14.552409\nLi Mg Al H\n4 4 12 48\ndirect\n0.128768 0.029046 0.881898 Li\n0.871232 0.529046 0.618102 Li\n0.871232 0.970954 0.118102 Li\n0.128768 0.470954 0.381898 Li\n0.632792 0.969988 0.384856 Mg\n0.367208 0.469988 0.115144 Mg\n0.367208 0.030012 0.615144 Mg\n0.632792 0.530012 0.884856 Mg\n0.761128 0.873329 0.650997 Al\n0.238872 0.373329 0.849003 Al\n0.238872 0.126671 0.349003 Al\n0.761128 0.626671 0.150997 Al\n0.474775 0.620997 0.359484 Al\n0.525225 0.120997 0.140516 Al\n0.525225 0.379003 0.640516 Al\n0.474775 0.879003 0.859484 Al\n0.960891 0.249765 0.998006 Al\n0.039109 0.749765 0.501994 Al\n0.039109 0.750235 0.001994 Al\n0.960891 0.250235 0.498006 Al\n0.605140 0.927691 0.676667 H\n0.394860 0.427691 0.823333 H\n0.394860 0.072309 0.323333 H\n0.605140 0.572309 0.176667 H\n0.650848 0.907520 0.516495 H\n0.349152 0.407520 0.983505 H\n0.349152 0.092480 0.483505 H\n0.650848 0.592480 0.016495 H\n0.786572 0.693681 0.670112 H\n0.213428 0.193681 0.829888 H\n0.213428 0.306319 0.329888 H\n0.786572 0.806319 0.170112 H\n0.949052 0.977179 0.719965 H\n0.050948 0.477179 0.780035 H\n0.050948 0.022821 0.280035 H\n0.949052 0.522821 0.219965 H\n0.487546 0.788545 0.314990 H\n0.512454 0.288545 0.185010 H\n0.512454 0.211455 0.685010 H\n0.487546 0.711455 0.814990 H\n0.690856 0.567630 0.454449 H\n0.309144 0.067630 0.045551 H\n0.309144 0.432370 0.545551 H\n0.690856 0.932370 0.954449 H\n0.384990 0.512585 0.248786 H\n0.615010 0.012585 0.251214 H\n0.615010 0.487415 0.751214 H\n0.384990 0.987415 0.748786 H\n0.329781 0.621624 0.396674 H\n0.670219 0.121624 0.103326 H\n0.670219 0.378376 0.603326 H\n0.329781 0.878376 0.896674 H\n0.954089 0.186021 0.892281 H\n0.045911 0.686021 0.607719 H\n0.045911 0.813979 0.107719 H\n0.954089 0.313979 0.392281 H\n0.762021 0.343332 0.954107 H\n0.237979 0.843332 0.545893 H\n0.237979 0.656668 0.045893 H\n0.762021 0.156668 0.454107 H\n0.129789 0.377577 0.064206 H\n0.870211 0.877577 0.435794 H\n0.870211 0.622423 0.935794 H\n0.129789 0.122423 0.564206 H\n0.993350 0.128275 0.089405 H\n0.006650 0.628275 0.410595 H\n0.006650 0.871725 0.910595 H\n0.993350 0.371725 0.589405 H\n",
"nsites": 68,
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"elements": [
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],
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"density": 0.9207172761971283,
"density_atomic": 0.07584103816610502,
"volume": 896.6121989399488,
"volume_molar": 7.940477748749257,
"formula_full": "Li4 Mg4 Al12 H48",
"formula_reduced": "LiMg(AlH4)3",
"formula_anonymous": "ABC3D12",
"energy": -234.95831679000003,
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"updated_at": "2021-11-28T01:34:25.544000Z",
"spacegroup": 14
},
{
"id": "mp-1200222",
"created_at": "2022-09-04T14:39:36.279942Z",
"structure_string": "K8 Li4 P12 O40\n1.0\n14.568719 0.000000 0.000000\n0.000000 7.880998 0.000000\n0.000000 1.130271 8.626577\nK Li P O\n8 4 12 40\ndirect\n0.715378 0.550788 0.821152 K\n0.215378 0.949212 0.178848 K\n0.284622 0.449212 0.178848 K\n0.784622 0.050788 0.821152 K\n0.593464 0.831483 0.463981 K\n0.093464 0.668517 0.536019 K\n0.406536 0.168517 0.536019 K\n0.906536 0.331483 0.463981 K\n0.615348 0.847854 0.080593 Li\n0.115348 0.652146 0.919407 Li\n0.384652 0.152146 0.919407 Li\n0.884652 0.347854 0.080593 Li\n0.656493 0.287553 0.486630 P\n0.156493 0.212447 0.513370 P\n0.343507 0.712447 0.513370 P\n0.843507 0.787553 0.486630 P\n0.679393 0.224770 0.164663 P\n0.179393 0.275230 0.835337 P\n0.320607 0.775230 0.835337 P\n0.820607 0.724770 0.164663 P\n0.544516 0.480256 0.242863 P\n0.044516 0.019744 0.757137 P\n0.455484 0.519744 0.757137 P\n0.955484 0.980256 0.242863 P\n0.612893 0.391034 0.129213 O\n0.112893 0.108966 0.870787 O\n0.387107 0.608966 0.870787 O\n0.887107 0.891034 0.129213 O\n0.602478 0.459492 0.405476 O\n0.102478 0.040508 0.594524 O\n0.397522 0.540508 0.594524 O\n0.897522 0.959492 0.405476 O\n0.718113 0.244568 0.336328 O\n0.218113 0.255432 0.663672 O\n0.281887 0.755432 0.663672 O\n0.781887 0.744568 0.336328 O\n0.589565 0.147822 0.532287 O\n0.089565 0.352178 0.467713 O\n0.410435 0.852178 0.467713 O\n0.910435 0.647822 0.532287 O\n0.724574 0.340157 0.600031 O\n0.224574 0.159843 0.399969 O\n0.275426 0.659843 0.399969 O\n0.775426 0.840157 0.600031 O\n0.625481 0.062033 0.168154 O\n0.125481 0.437967 0.831846 O\n0.374519 0.937967 0.831846 O\n0.874519 0.562033 0.168154 O\n0.742186 0.757790 0.052370 O\n0.242186 0.742210 0.947630 O\n0.257814 0.242210 0.947630 O\n0.757814 0.257790 0.052370 O\n0.543683 0.619641 0.737964 O\n0.043683 0.880359 0.262036 O\n0.456317 0.380359 0.262036 O\n0.956317 0.119641 0.737964 O\n0.541521 0.668243 0.188510 O\n0.041521 0.831757 0.811490 O\n0.458479 0.331757 0.811490 O\n0.958479 0.168243 0.188510 O\n0.581292 0.900127 0.845277 O\n0.081292 0.599873 0.154723 O\n0.418708 0.099873 0.154723 O\n0.918708 0.400127 0.845277 O\n",
"nsites": 64,
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"elements": [
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"O"
],
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"volume": 990.4694556294128,
"volume_molar": 9.319916375438904,
"formula_full": "K8 Li4 P12 O40",
"formula_reduced": "K2LiP3O10",
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"updated_at": "2021-11-28T01:34:25.546000Z",
"spacegroup": 14
},
{
"id": "mp-1193677",
"created_at": "2022-09-04T14:39:42.631953Z",
"structure_string": "Hg6 As4 H4 O16\n1.0\n-5.423563 -4.356312 4.019043\n5.423563 -4.356312 -4.019043\n5.334139 4.356312 5.633350\nHg As H O\n6 4 4 16\ndirect\n0.194130 0.419641 0.918698 Hg\n0.000943 0.275431 0.581302 Hg\n0.805870 0.580359 0.081302 Hg\n0.999057 0.724569 0.418698 Hg\n0.514439 0.764439 0.750000 Hg\n0.485561 0.235561 0.250000 Hg\n0.505937 0.270714 0.632109 As\n0.138605 0.873828 0.867891 As\n0.494063 0.729286 0.367891 As\n0.861395 0.126172 0.132109 As\n0.722291 0.191075 0.827542 H\n0.863534 0.894749 0.672458 H\n0.277709 0.808925 0.172458 H\n0.136466 0.105251 0.327542 H\n0.610018 0.126013 0.697474 O\n0.928539 0.912544 0.802526 O\n0.389982 0.873987 0.302526 O\n0.071461 0.087456 0.197474 O\n0.627936 0.378588 0.518110 O\n0.360478 0.109826 0.981890 O\n0.372064 0.621412 0.481890 O\n0.639522 0.890174 0.018110 O\n0.887298 0.269041 0.011870 O\n0.757171 0.875428 0.488130 O\n0.112702 0.730959 0.988130 O\n0.242829 0.124572 0.511870 O\n0.573854 0.462159 0.808290 O\n0.153869 0.765564 0.691710 O\n0.426146 0.537841 0.191710 O\n0.846131 0.234436 0.308290 O\n",
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],
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"formula_full": "Hg6 As4 H4 O16",
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"spacegroup": 15
},
{
"id": "mp-556582",
"created_at": "2022-09-04T14:39:27.542899Z",
"structure_string": "Cu2 I4 O12\n1.0\n6.344128 0.000000 0.000000\n0.000000 5.104544 0.000000\n0.000000 0.334766 8.358804\nCu I O\n2 4 12\ndirect\n0.500000 0.500000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.250000 0.466656 0.158343 I\n0.750000 0.961299 0.241955 I\n0.250000 0.038701 0.758045 I\n0.750000 0.533344 0.841657 I\n0.030018 0.263788 0.690773 O\n0.969982 0.736212 0.309227 O\n0.750000 0.634474 0.616867 O\n0.250000 0.365526 0.383133 O\n0.750000 0.190640 0.400229 O\n0.534027 0.747101 0.900775 O\n0.530018 0.736212 0.309227 O\n0.965973 0.747101 0.900775 O\n0.465973 0.252899 0.099225 O\n0.034027 0.252899 0.099225 O\n0.469982 0.263788 0.690773 O\n0.250000 0.809360 0.599771 O\n",
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"volume": 270.6905100063044,
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"formula_full": "Cu2 I4 O12",
"formula_reduced": "Cu(IO3)2",
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"spacegroup": 11
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{
"id": "mp-1218749",
"created_at": "2022-09-04T14:39:38.102050Z",
"structure_string": "Sr4 Li2 Mg2 Si6\n1.0\n2.311241 -9.742700 0.000000\n2.311241 9.742700 0.000000\n0.000000 0.000000 7.185340\nSr Li Mg Si\n4 2 2 6\ndirect\n0.444190 0.555810 0.751986 Sr\n0.555810 0.444190 0.251986 Sr\n0.653942 0.346058 0.738844 Sr\n0.346058 0.653942 0.238844 Sr\n0.809605 0.190395 0.949349 Li\n0.190395 0.809605 0.449349 Li\n0.190881 0.809119 0.056385 Mg\n0.809119 0.190881 0.556385 Mg\n0.278372 0.721628 0.751040 Si\n0.721628 0.278372 0.251040 Si\n0.946780 0.053220 0.417874 Si\n0.052590 0.947410 0.584522 Si\n0.947410 0.052590 0.084522 Si\n0.053220 0.946780 0.917874 Si\n",
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{
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"created_at": "2022-09-04T14:39:26.787809Z",
"structure_string": "Ba4 C8 O24\n1.0\n10.723997 0.000000 0.000000\n0.000000 7.096516 0.000000\n0.000000 1.302037 7.880343\nBa C O\n4 8 24\ndirect\n0.513672 0.731420 0.682452 Ba\n0.486328 0.268580 0.317548 Ba\n0.013672 0.768580 0.317548 Ba\n0.986328 0.231420 0.682452 Ba\n0.748756 0.984991 0.446355 C\n0.251244 0.015009 0.553645 C\n0.248756 0.515009 0.553645 C\n0.751244 0.484991 0.446355 C\n0.701650 0.916300 0.279784 C\n0.298350 0.083700 0.720216 C\n0.201650 0.583700 0.720216 C\n0.798350 0.416300 0.279784 C\n0.865644 0.997686 0.469390 O\n0.134356 0.002314 0.530610 O\n0.365644 0.502314 0.530610 O\n0.634356 0.497686 0.469390 O\n0.781425 0.839035 0.196266 O\n0.218575 0.160965 0.803734 O\n0.281425 0.660965 0.803734 O\n0.718575 0.339035 0.196266 O\n0.834381 0.524645 0.548986 O\n0.165619 0.475355 0.451014 O\n0.334381 0.975355 0.451014 O\n0.665619 0.024645 0.548986 O\n0.426738 0.710257 0.098061 O\n0.573262 0.289743 0.901939 O\n0.926738 0.789743 0.901939 O\n0.073262 0.210257 0.098061 O\n0.586914 0.942428 0.246512 O\n0.413086 0.057572 0.753488 O\n0.086914 0.557572 0.753488 O\n0.913086 0.442428 0.246512 O\n0.323338 0.766016 0.138050 O\n0.676662 0.233984 0.861950 O\n0.823338 0.733984 0.861950 O\n0.176662 0.266016 0.138050 O\n",
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"formula_full": "Ba4 C8 O24",
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{
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