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{
"id": "mp-1075715",
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{
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"structure_string": "Na4 Al4 H32 N16\n1.0\n6.283350 0.000000 0.000000\n0.000000 9.361372 0.000000\n0.000000 1.507553 14.599794\nNa Al H N\n4 4 32 16\ndirect\n0.699806 0.199879 0.711212 Na\n0.199806 0.800121 0.788788 Na\n0.300194 0.800121 0.288788 Na\n0.800194 0.199879 0.211212 Na\n0.708051 0.764155 0.619285 Al\n0.208051 0.235845 0.880715 Al\n0.291949 0.235845 0.380715 Al\n0.791949 0.764155 0.119285 Al\n0.264807 0.489131 0.558463 H\n0.764807 0.510869 0.941537 H\n0.735193 0.510869 0.441537 H\n0.235193 0.489131 0.058463 H\n0.320941 0.432208 0.535106 H\n0.820941 0.567792 0.964894 H\n0.679059 0.567792 0.464894 H\n0.179059 0.432208 0.035106 H\n0.655564 0.294066 0.890799 H\n0.155564 0.705934 0.609201 H\n0.344436 0.705934 0.109201 H\n0.844436 0.294066 0.390799 H\n0.145835 0.165671 0.616686 H\n0.645835 0.834329 0.883314 H\n0.854165 0.834329 0.383314 H\n0.354165 0.165671 0.116686 H\n0.246350 0.980281 0.586160 H\n0.746350 0.019719 0.913840 H\n0.753650 0.019719 0.413840 H\n0.253650 0.980281 0.086160 H\n0.216712 0.944442 0.045428 H\n0.716712 0.055558 0.454572 H\n0.783288 0.055558 0.954572 H\n0.283288 0.944442 0.545428 H\n0.737310 0.308650 0.926309 H\n0.237310 0.691350 0.573691 H\n0.262690 0.691350 0.073691 H\n0.762690 0.308650 0.426309 H\n0.623728 0.756295 0.897219 H\n0.123728 0.243705 0.602781 H\n0.376272 0.243705 0.102781 H\n0.876272 0.756295 0.397219 H\n0.498527 0.560834 0.729037 N\n0.998527 0.439166 0.770963 N\n0.501473 0.439166 0.270963 N\n0.001473 0.560834 0.229037 N\n0.770148 0.951926 0.677685 N\n0.270148 0.048074 0.822315 N\n0.229852 0.048074 0.322315 N\n0.729852 0.951926 0.177685 N\n0.577902 0.931599 0.681586 N\n0.077902 0.068401 0.818414 N\n0.422098 0.068401 0.318414 N\n0.922098 0.931599 0.181586 N\n0.022070 0.558671 0.776388 N\n0.522070 0.441329 0.723612 N\n0.977930 0.441329 0.223612 N\n0.477930 0.558671 0.276388 N\n",
"nsites": 56,
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"density_atomic": 0.065209450973242,
"volume": 858.7712235605081,
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"formula_full": "Na4 Al4 H32 N16",
"formula_reduced": "NaAl(H2N)4",
"formula_anonymous": "ABC4D8",
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"spacegroup": 14
},
{
"id": "mp-1519151",
"created_at": "2022-09-04T14:45:38.158758Z",
"structure_string": "Sr2 Dy1 Mn1 O6\n1.0\n0.000000 -4.106454 -4.106454\n4.106454 -0.000000 -4.106454\n4.106454 -4.106454 0.000000\nSr Dy Mn O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.000000 0.000000 -0.000000 Dy\n0.500000 0.500000 0.500000 Mn\n0.732562 0.267438 0.267438 O\n0.267438 0.732562 0.732562 O\n0.732562 0.267438 0.732562 O\n0.267438 0.732562 0.267438 O\n0.732562 0.732562 0.267438 O\n0.267438 0.267438 0.732562 O\n",
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"formula_full": "Sr2 Dy1 Mn1 O6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
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{
"id": "mp-1214307",
"created_at": "2022-09-04T14:45:38.165216Z",
"structure_string": "Cr3 Hg1 F6\n1.0\n8.659914 0.000000 0.000000\n-3.930774 8.084024 0.000000\n-0.024043 -2.853787 16.310491\nCr Hg F\n3 1 6\ndirect\n0.000000 0.000000 0.500000 Cr\n0.000000 0.500000 0.000000 Cr\n0.500000 0.000000 0.000000 Cr\n0.000000 0.000000 0.000000 Hg\n0.370626 0.017082 0.917984 F\n0.629374 0.982918 0.082016 F\n0.016967 0.073375 0.610068 F\n0.983033 0.926625 0.389932 F\n0.107734 0.365852 0.974268 F\n0.892266 0.634148 0.025732 F\n",
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"elements": [
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],
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"density": 0.6843274225400277,
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"volume": 1141.8477705470293,
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"formula_full": "Cr3 Hg1 F6",
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"formula_anonymous": "AB3C6",
"energy": -57.15639089,
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"spacegroup": 2
},
{
"id": "mp-655656",
"created_at": "2022-09-04T14:45:38.177089Z",
"structure_string": "Ti4 O8\n1.0\n3.135762 -5.769836 0.000000\n3.135762 5.769836 0.000000\n0.000000 0.000000 10.463535\nTi O\n4 8\ndirect\n0.754203 0.245797 0.000458 Ti\n0.746283 0.746283 0.057324 Ti\n0.245797 0.754203 0.000458 Ti\n0.253717 0.253717 0.057324 Ti\n0.118914 0.390506 0.961763 O\n0.000000 0.000000 0.139456 O\n0.756308 0.243692 0.156037 O\n0.881086 0.609494 0.961763 O\n0.243692 0.756308 0.156037 O\n0.390506 0.118914 0.961763 O\n0.609494 0.881086 0.961763 O\n0.500000 0.500000 0.147352 O\n",
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"elements": [
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"density": 1.4010542312714398,
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"volume": 378.6299717032679,
"volume_molar": 19.00135821293247,
"formula_full": "Ti4 O8",
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"energy": -109.52317939,
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"spacegroup": 35
},
{
"id": "mp-1184416",
"created_at": "2022-09-04T14:45:38.180517Z",
"structure_string": "Gd2 Zn1 Rh1\n1.0\n0.000000 3.546663 3.546663\n3.546663 0.000000 3.546663\n3.546663 3.546663 0.000000\nGd Zn Rh\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Gd\n0.750000 0.750000 0.750000 Gd\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Rh\n",
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"spacegroup": 225
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{
"id": "mp-26717",
"created_at": "2022-09-04T14:45:38.182948Z",
"structure_string": "Li4 Fe4 P8 O28\n1.0\n8.300075 0.000000 0.000000\n0.000000 7.001496 0.000000\n0.000000 3.289232 8.337277\nLi Fe P O\n4 4 8 28\ndirect\n0.946380 0.872464 0.839097 Li\n0.053620 0.127536 0.160903 Li\n0.553620 0.372464 0.339097 Li\n0.446380 0.627536 0.660903 Li\n0.424583 0.120884 0.121214 Fe\n0.924583 0.379116 0.378786 Fe\n0.075417 0.620884 0.621214 Fe\n0.575417 0.879116 0.878786 Fe\n0.233763 0.681150 0.259497 P\n0.766237 0.318850 0.740503 P\n0.266237 0.181150 0.759497 P\n0.765624 0.430948 0.033647 P\n0.734376 0.930948 0.533647 P\n0.234376 0.569052 0.966353 P\n0.265624 0.069052 0.466353 P\n0.733763 0.818850 0.240503 P\n0.744015 0.582100 0.300934 O\n0.105281 0.175500 0.400648 O\n0.251299 0.333613 0.040814 O\n0.403411 0.135164 0.342876 O\n0.596589 0.864836 0.657124 O\n0.748701 0.666387 0.959186 O\n0.894719 0.824500 0.599352 O\n0.394719 0.675500 0.900648 O\n0.248701 0.833613 0.540814 O\n0.666322 0.858258 0.396457 O\n0.096589 0.635164 0.842876 O\n0.886014 0.932450 0.179677 O\n0.244015 0.917900 0.199066 O\n0.588667 0.897766 0.120172 O\n0.833678 0.358258 0.896457 O\n0.751299 0.166387 0.459186 O\n0.613986 0.432450 0.679677 O\n0.255985 0.417900 0.699066 O\n0.088667 0.602234 0.379828 O\n0.386014 0.567550 0.320323 O\n0.911333 0.397766 0.620172 O\n0.166322 0.641742 0.103543 O\n0.411333 0.102234 0.879828 O\n0.755985 0.082100 0.800934 O\n0.113986 0.067550 0.820323 O\n0.903411 0.364836 0.157124 O\n0.333678 0.141742 0.603543 O\n0.605281 0.324500 0.099352 O\n",
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"formula_full": "Li4 Fe4 P8 O28",
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"energy": -332.84666592,
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{
"id": "mp-1110624",
"created_at": "2022-09-04T14:45:38.191128Z",
"structure_string": "Rb1 Na2 Fe1 F6\n1.0\n6.279929 0.000000 0.000000\n3.139964 5.438578 0.000000\n3.139964 1.812859 5.127540\nRb Na Fe F\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 Rb\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.000000 0.000000 0.000000 Fe\n0.211102 0.788898 0.211102 F\n0.788898 0.788898 0.211102 F\n0.788898 0.211102 0.788898 F\n0.788898 0.211102 0.211102 F\n0.211102 0.788898 0.788898 F\n0.211102 0.211102 0.788898 F\n",
"nsites": 10,
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],
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"density": 2.856763071202107,
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"volume": 175.12540483203068,
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"formula_full": "Rb1 Na2 Fe1 F6",
"formula_reduced": "RbNa2FeF6",
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"energy": -50.07392916,
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{
"id": "mp-1174780",
"created_at": "2022-09-04T14:45:38.162251Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n9.988024 2.551937 0.000000\n-9.988024 2.551937 0.000000\n0.000000 1.823182 4.821024\nLi Mn Co O\n8 2 4 14\ndirect\n0.926003 0.073997 0.500000 Li\n0.356154 0.643846 0.500000 Li\n0.782892 0.217108 0.500000 Li\n0.213378 0.786622 0.500000 Li\n0.648256 0.351744 0.500000 Li\n0.074047 0.925953 0.500000 Li\n0.498773 0.501227 0.500000 Li\n0.715326 0.284674 0.000000 Li\n0.999161 0.000839 0.000000 Mn\n0.574313 0.425687 0.000000 Mn\n0.428146 0.571854 0.000000 Co\n0.854922 0.145078 0.000000 Co\n0.279898 0.720102 0.000000 Co\n0.144621 0.855379 0.000000 Co\n0.702347 0.847142 0.228293 O\n0.108783 0.392010 0.211376 O\n0.557754 0.972236 0.228201 O\n0.985064 0.559862 0.240786 O\n0.384598 0.107418 0.220877 O\n0.822991 0.678715 0.216329 O\n0.280791 0.280834 0.233217 O\n0.152858 0.297653 0.771707 O\n0.607990 0.891217 0.788624 O\n0.027764 0.442246 0.771799 O\n0.440138 0.014936 0.759214 O\n0.892582 0.615402 0.779123 O\n0.321285 0.177009 0.783671 O\n0.719166 0.719209 0.766783 O\n",
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"formula_full": "Li8 Mn2 Co4 O14",
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{
"id": "mp-1218455",
"created_at": "2022-09-04T14:45:38.163418Z",
"structure_string": "Sr4 Be3 Ge5\n1.0\n2.089256 -3.618697 0.000000\n2.089256 3.618697 0.000000\n0.000000 0.000000 18.451550\nSr Be Ge\n4 3 5\ndirect\n0.333333 0.666667 0.630784 Sr\n0.333333 0.666667 0.369216 Sr\n0.333333 0.666667 0.124868 Sr\n0.333333 0.666667 0.875132 Sr\n0.000000 0.000000 0.250751 Be\n0.000000 0.000000 0.000000 Be\n0.000000 0.000000 0.749249 Be\n0.666667 0.333333 0.500000 Ge\n0.666667 0.333333 0.250044 Ge\n0.666667 0.333333 0.000000 Ge\n0.666667 0.333333 0.749956 Ge\n0.000000 0.000000 0.500000 Ge\n",
"nsites": 12,
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"elements": [
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"density": 4.408536236844032,
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"volume": 279.001622268741,
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"formula_full": "Sr4 Be3 Ge5",
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"updated_at": "2021-11-28T01:37:16.143000Z",
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},
{
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"structure_string": "Li2 Mn6 Al4 H12 O24\n1.0\n-5.877967 0.000000 0.000000\n1.508895 7.807022 0.000000\n-0.038452 -1.864806 -9.510060\nLi Mn Al H O\n2 6 4 12 24\ndirect\n0.658319 0.655253 0.500358 Li\n0.341681 0.344747 0.499642 Li\n0.917987 0.664538 0.006860 Mn\n0.082013 0.335462 0.993140 Mn\n0.418551 0.664319 0.006054 Mn\n0.581449 0.335681 0.993946 Mn\n0.249950 0.000221 0.000335 Mn\n0.750050 0.999779 0.999665 Mn\n0.169269 0.659779 0.499271 Al\n0.830731 0.340221 0.500729 Al\n0.000000 0.000000 0.500000 Al\n0.500000 0.000000 0.500000 Al\n0.211116 0.836444 0.288213 H\n0.710608 0.846766 0.295921 H\n0.969664 0.824522 0.699641 H\n0.887858 0.501778 0.291395 H\n0.446259 0.829702 0.704687 H\n0.112142 0.498222 0.708605 H\n0.359247 0.516749 0.290945 H\n0.030336 0.175478 0.300359 H\n0.640753 0.483251 0.709055 H\n0.553741 0.170298 0.295313 H\n0.788884 0.163556 0.711787 H\n0.289392 0.153234 0.704079 H\n0.198188 0.780839 0.114257 O\n0.215866 0.869075 0.393616 O\n0.720927 0.883419 0.399499 O\n0.697602 0.780798 0.113438 O\n0.968891 0.808614 0.596825 O\n0.968301 0.854632 0.904005 O\n0.897567 0.520891 0.394705 O\n0.865125 0.464770 0.101567 O\n0.467305 0.854963 0.903940 O\n0.134875 0.535230 0.898433 O\n0.436052 0.811656 0.601709 O\n0.102433 0.479109 0.605295 O\n0.031109 0.191386 0.403175 O\n0.363820 0.464538 0.099959 O\n0.368844 0.545842 0.393487 O\n0.031699 0.145368 0.095995 O\n0.636180 0.535462 0.900041 O\n0.631156 0.454158 0.606513 O\n0.563948 0.188344 0.398291 O\n0.532695 0.145037 0.096060 O\n0.801812 0.219161 0.885743 O\n0.784134 0.130925 0.606384 O\n0.279073 0.116581 0.600501 O\n0.302398 0.219202 0.886562 O\n",
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],
"chemical_system": "Al-H-Li-Mn-O",
"density": 3.2247931903069245,
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"formula_full": "Li2 Mn6 Al4 H12 O24",
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},
{
"id": "mp-572361",
"created_at": "2022-09-04T14:46:13.817133Z",
"structure_string": "Cs8 Ti4 P8 O32\n1.0\n7.379215 0.000000 0.000000\n0.000000 9.647084 0.000000\n0.000000 0.000000 13.820448\nCs Ti P O\n8 4 8 32\ndirect\n0.750000 0.091545 0.602626 Cs\n0.250000 0.127289 0.084232 Cs\n0.750000 0.872711 0.915768 Cs\n0.750000 0.408455 0.102626 Cs\n0.750000 0.627289 0.415768 Cs\n0.250000 0.591545 0.897374 Cs\n0.250000 0.372711 0.584232 Cs\n0.250000 0.908455 0.397374 Cs\n0.750000 0.516951 0.708685 Ti\n0.750000 0.983049 0.208685 Ti\n0.250000 0.483049 0.291315 Ti\n0.250000 0.016951 0.791315 Ti\n0.048239 0.725522 0.153731 P\n0.451761 0.725522 0.153731 P\n0.548239 0.225522 0.346269 P\n0.951761 0.274478 0.846269 P\n0.548239 0.274478 0.846269 P\n0.451761 0.774478 0.653731 P\n0.048239 0.774478 0.653731 P\n0.951761 0.225522 0.346269 P\n0.066057 0.905330 0.718030 O\n0.750000 0.448255 0.597653 O\n0.562153 0.664763 0.709895 O\n0.485463 0.305130 0.947194 O\n0.250000 0.948255 0.902347 O\n0.562153 0.835237 0.209895 O\n0.750000 0.296955 0.348390 O\n0.437847 0.335237 0.290105 O\n0.933943 0.405330 0.781970 O\n0.514537 0.805130 0.552806 O\n0.566057 0.405330 0.781970 O\n0.485463 0.194870 0.447194 O\n0.250000 0.796955 0.151610 O\n0.566057 0.094670 0.281970 O\n0.062153 0.164763 0.790105 O\n0.937847 0.664763 0.709895 O\n0.750000 0.051745 0.097653 O\n0.014537 0.305130 0.947194 O\n0.062153 0.335237 0.290105 O\n0.985463 0.694870 0.052806 O\n0.985463 0.805130 0.552806 O\n0.514537 0.694870 0.052806 O\n0.433943 0.594670 0.218030 O\n0.250000 0.703045 0.651610 O\n0.437847 0.164763 0.790105 O\n0.937847 0.835237 0.209895 O\n0.750000 0.203045 0.848390 O\n0.933943 0.094670 0.281970 O\n0.250000 0.551745 0.402347 O\n0.066057 0.594670 0.218030 O\n0.014537 0.194870 0.447194 O\n0.433943 0.905330 0.718030 O\n",
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],
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"formula_full": "Cs8 Ti4 P8 O32",
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"updated_at": "2021-11-28T01:37:21.282000Z",
"spacegroup": 62
}
]
}