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{
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{
"id": "mp-1304290",
"created_at": "2022-09-04T14:45:56.518221Z",
"structure_string": "Li4 Mn6 Nb2 O16\n1.0\n3.250114 -5.312584 0.292191\n9.547712 1.357826 5.366299\n-2.919948 1.685903 4.768389\nLi Mn Nb O\n4 6 2 16\ndirect\n0.883401 0.194110 0.938725 Li\n0.883369 0.694107 0.444599 Li\n0.116498 0.305937 0.555343 Li\n0.116553 0.805946 0.061134 Li\n0.000120 0.000066 0.500194 Mn\n0.500055 0.499816 0.500068 Mn\n0.500076 0.999928 0.999774 Mn\n0.500023 0.499905 0.000131 Mn\n0.499983 0.000208 0.500203 Mn\n0.000066 0.499861 0.000046 Mn\n0.499855 0.749976 0.754031 Nb\n0.499846 0.249973 0.245604 Nb\n0.723048 0.397579 0.860759 O\n0.723108 0.897711 0.362378 O\n0.277068 0.102425 0.637796 O\n0.277002 0.602303 0.139314 O\n0.751961 0.624570 0.104799 O\n0.753260 0.124428 0.600517 O\n0.298889 0.625482 0.650552 O\n0.298868 0.125542 0.148221 O\n0.753290 0.624334 0.652838 O\n0.752111 0.124633 0.147220 O\n0.247994 0.875511 0.852884 O\n0.246681 0.375613 0.347273 O\n0.701173 0.874476 0.851630 O\n0.701203 0.374405 0.349454 O\n0.246655 0.875719 0.399476 O\n0.247844 0.375439 0.895039 O\n",
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"formula_full": "Li4 Mn6 Nb2 O16",
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{
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"structure_string": "Ru4 S8\n1.0\n5.655822 0.000000 0.000000\n0.000000 5.655822 0.000000\n0.000000 0.000000 5.655822\nRu S\n4 8\ndirect\n0.000000 0.500000 0.500000 Ru\n0.500000 0.500000 0.000000 Ru\n0.500000 0.000000 0.500000 Ru\n0.000000 0.000000 0.000000 Ru\n0.387199 0.112801 0.887199 S\n0.112801 0.887199 0.387199 S\n0.887199 0.387199 0.112801 S\n0.612801 0.612801 0.612801 S\n0.387199 0.387199 0.387199 S\n0.112801 0.612801 0.887199 S\n0.887199 0.112801 0.612801 S\n0.612801 0.887199 0.112801 S\n",
"nsites": 12,
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"elements": [
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],
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"density": 6.06501575139667,
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"volume": 180.92025811418443,
"volume_molar": 9.079393839159591,
"formula_full": "Ru4 S8",
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"updated_at": "2021-11-28T01:37:12.316000Z",
"spacegroup": 205
},
{
"id": "mp-631338",
"created_at": "2022-09-04T14:45:56.530320Z",
"structure_string": "Li1 Zr1 Sc1\n1.0\n0.000000 3.404116 3.404116\n3.404116 0.000000 3.404116\n3.404116 3.404116 0.000000\nLi Zr Sc\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.750000 0.750000 0.750000 Zr\n0.500000 0.500000 0.500000 Sc\n",
"nsites": 3,
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"elements": [
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],
"chemical_system": "Li-Sc-Zr",
"density": 3.0123757597938865,
"density_atomic": 0.03802578658895045,
"volume": 78.89383150516448,
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"formula_full": "Li1 Zr1 Sc1",
"formula_reduced": "LiZrSc",
"formula_anonymous": "ABC",
"energy": -13.42336809,
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"updated_at": "2021-11-28T01:37:11.841000Z",
"spacegroup": 216
},
{
"id": "mp-20171",
"created_at": "2022-09-04T14:45:56.554663Z",
"structure_string": "Pu1 Si2 Ni2\n1.0\n-1.978715 1.978715 4.818899\n1.978715 -1.978715 4.818899\n1.978715 1.978715 -4.818899\nPu Si Ni\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Pu\n0.625263 0.625263 0.000000 Si\n0.374737 0.374737 0.000000 Si\n0.250000 0.750000 0.500000 Ni\n0.750000 0.250000 0.500000 Ni\n",
"nsites": 5,
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"elements": [
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],
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"density": 9.1873738909729,
"density_atomic": 0.06625149716435397,
"volume": 75.4699925889404,
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"formula_full": "Pu1 Si2 Ni2",
"formula_reduced": "Pu(SiNi)2",
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"energy": -39.88676749,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:07.576000Z",
"spacegroup": 139
},
{
"id": "mp-21907",
"created_at": "2022-09-04T14:45:56.601501Z",
"structure_string": "Nb2 Si2 As2\n1.0\n3.516515 0.000000 0.000000\n0.000000 3.516515 0.000000\n0.000000 0.000000 7.970486\nNb Si As\n2 2 2\ndirect\n0.000000 0.500000 0.746229 Nb\n0.500000 0.000000 0.253771 Nb\n0.500000 0.500000 0.000000 Si\n0.000000 0.000000 0.000000 Si\n0.500000 0.000000 0.611285 As\n0.000000 0.500000 0.388715 As\n",
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"elements": [
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"As"
],
"chemical_system": "As-Nb-Si",
"density": 6.6013636939969045,
"density_atomic": 0.06087535383518456,
"volume": 98.56205544602744,
"volume_molar": 9.89257619151503,
"formula_full": "Nb2 Si2 As2",
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"formula_anonymous": "ABC",
"energy": -43.78505031,
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"total_magnetization": 3.3e-06,
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"updated_at": "2021-11-28T01:37:11.261000Z",
"spacegroup": 129
},
{
"id": "mp-1234525",
"created_at": "2022-09-04T14:45:56.605572Z",
"structure_string": "Mg1 Zr3 U7 O20\n1.0\n-0.002537 2.626636 2.625966\n-5.363798 2.596449 -2.589984\n-9.278407 -11.607323 8.987225\nMg Zr U O\n1 3 7 20\ndirect\n0.047249 0.346387 0.089980 Mg\n0.391826 0.780946 0.774535 Zr\n0.209697 0.413523 0.417566 Zr\n0.481247 0.478008 0.957186 Zr\n0.895129 0.279136 0.785726 U\n0.800236 0.595326 0.598906 U\n0.707785 0.913187 0.415379 U\n0.299102 0.099254 0.598668 U\n0.117896 0.724372 0.232707 U\n0.619291 0.232081 0.238757 U\n0.984447 0.965623 0.967441 U\n0.916986 0.926204 0.835364 O\n0.471057 0.801586 0.940770 O\n0.776174 0.922365 0.551777 O\n0.326511 0.769338 0.650806 O\n0.418965 0.480786 0.833978 O\n0.960634 0.289848 0.919399 O\n0.870899 0.616546 0.737492 O\n0.184744 0.739178 0.368591 O\n0.824554 0.268770 0.647827 O\n0.637068 0.900248 0.273593 O\n0.275113 0.428926 0.548620 O\n0.729726 0.574966 0.458527 O\n0.371474 0.102161 0.742862 O\n0.685514 0.246771 0.371774 O\n0.586019 0.537027 0.175755 O\n0.143029 0.408061 0.286291 O\n0.230309 0.094190 0.460827 O\n0.011109 0.592468 0.020485 O\n0.085800 0.110839 0.169885 O\n0.520663 0.238433 0.038550 O\n",
"nsites": 31,
"nelements": 4,
"elements": [
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"U",
"O"
],
"chemical_system": "Mg-O-U-Zr",
"density": 9.106521795142267,
"density_atomic": 0.07442814662055605,
"volume": 416.5090951148073,
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"formula_full": "Mg1 Zr3 U7 O20",
"formula_reduced": "MgZr3U7O20",
"formula_anonymous": "AB3C7D20",
"energy": -314.16840763,
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"updated_at": "2021-11-28T01:37:12.454000Z",
"spacegroup": 8
},
{
"id": "mp-1209928",
"created_at": "2022-09-04T14:45:56.606254Z",
"structure_string": "Nd10 Si6 B2\n1.0\n4.451879 -7.710880 0.000000\n4.451879 7.710880 0.000000\n0.000000 0.000000 6.671907\nNd Si B\n10 6 2\ndirect\n0.239251 0.000000 0.750000 Nd\n0.760749 0.000000 0.250000 Nd\n0.000000 0.239251 0.750000 Nd\n0.000000 0.760749 0.250000 Nd\n0.760749 0.760749 0.750000 Nd\n0.239251 0.239251 0.250000 Nd\n0.333333 0.666667 0.500000 Nd\n0.666667 0.333333 0.500000 Nd\n0.666667 0.333333 0.000000 Nd\n0.333333 0.666667 0.000000 Nd\n0.598338 0.000000 0.750000 Si\n0.401662 0.000000 0.250000 Si\n0.000000 0.598338 0.750000 Si\n0.000000 0.401662 0.250000 Si\n0.401662 0.401662 0.750000 Si\n0.598338 0.598338 0.250000 Si\n0.000000 0.000000 0.500000 B\n0.000000 0.000000 0.000000 B\n",
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"elements": [
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],
"chemical_system": "B-Nd-Si",
"density": 5.918200069463661,
"density_atomic": 0.039295718047871714,
"volume": 458.0651759072486,
"volume_molar": 15.325183147597842,
"formula_full": "Nd10 Si6 B2",
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"energy": -100.2415619,
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},
{
"id": "mp-703276",
"created_at": "2022-09-04T14:45:56.626915Z",
"structure_string": "Ca5 Al11 Tl1 Si13 O48\n1.0\n12.320894 0.000000 0.000000\n0.083149 12.395642 0.000000\n0.059785 0.109687 12.544955\nCa Al Tl Si O\n5 11 1 13 48\ndirect\n0.199409 0.807650 0.779192 Ca\n0.805004 0.812923 0.778053 Ca\n0.191474 0.201901 0.787801 Ca\n0.818148 0.194222 0.816502 Ca\n0.003216 0.003427 0.192970 Ca\n0.003902 0.812532 0.612047 Al\n0.185088 0.999293 0.616357 Al\n0.993650 0.186366 0.619726 Al\n0.811310 0.003308 0.615897 Al\n0.363560 0.996756 0.829395 Al\n0.000885 0.642413 0.833853 Al\n0.003976 0.373986 0.821911 Al\n0.631782 0.993572 0.823428 Al\n0.185625 0.371168 0.005729 Al\n0.812616 0.375381 0.004170 Al\n0.630912 0.180755 0.999723 Al\n0.620157 0.384421 0.591893 Tl\n0.373070 0.999073 0.179692 Si\n0.000116 0.627867 0.179175 Si\n0.996549 0.374915 0.182523 Si\n0.626149 0.999759 0.180763 Si\n0.001421 0.815853 0.353977 Si\n0.997954 0.183710 0.354679 Si\n0.184215 0.002517 0.356042 Si\n0.816435 0.000532 0.352664 Si\n0.370537 0.811884 0.008804 Si\n0.628382 0.813371 0.009136 Si\n0.187112 0.633590 0.006551 Si\n0.815503 0.638578 0.007466 Si\n0.363479 0.178982 0.002860 Si\n0.499491 0.781785 0.998608 O\n0.214538 0.509159 0.993135 O\n0.700616 0.704558 0.023948 O\n0.303470 0.292677 0.010157 O\n0.491421 0.188546 0.988433 O\n0.695526 0.302143 0.989176 O\n0.351271 0.888729 0.113017 O\n0.644714 0.887411 0.114963 O\n0.109104 0.657471 0.111037 O\n0.106361 0.346429 0.119286 O\n0.891978 0.662258 0.112816 O\n0.885993 0.349133 0.121619 O\n0.662318 0.103921 0.115192 O\n0.335478 0.103520 0.110565 O\n0.998069 0.503476 0.222059 O\n0.498281 0.002658 0.221788 O\n0.002944 0.711037 0.280319 O\n0.705605 0.990555 0.286337 O\n0.996373 0.297208 0.292894 O\n0.291691 0.994819 0.283407 O\n0.104610 0.898866 0.315814 O\n0.899144 0.898146 0.310504 O\n0.103858 0.105167 0.309787 O\n0.896923 0.102612 0.304939 O\n0.210487 0.010561 0.478441 O\n0.998093 0.783383 0.475401 O\n0.793848 0.009066 0.476167 O\n0.993560 0.194110 0.479285 O\n0.128093 0.872574 0.633264 O\n0.891092 0.890076 0.641590 O\n0.110728 0.112625 0.655804 O\n0.867312 0.127137 0.656081 O\n0.710930 0.969334 0.709563 O\n0.000045 0.724518 0.721083 O\n0.004193 0.294595 0.705523 O\n0.279422 0.986272 0.719379 O\n0.001265 0.510287 0.806867 O\n0.496776 0.999564 0.800925 O\n0.671740 0.873080 0.899880 O\n0.121937 0.325349 0.888351 O\n0.890522 0.328683 0.894244 O\n0.684586 0.105674 0.889239 O\n0.325670 0.873550 0.900800 O\n0.124055 0.687587 0.901339 O\n0.879694 0.692871 0.902800 O\n0.310694 0.112118 0.899095 O\n0.299865 0.702536 0.022828 O\n0.790781 0.514659 0.992071 O\n",
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"formula_full": "Ca5 Al11 Tl1 Si13 O48",
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{
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"structure_string": "C4 Se8 S8 N8 O12 F12\n1.0\n11.057812 0.000000 0.000000\n0.000000 8.965557 0.000000\n0.000000 8.909279 9.059558\nC Se S N O F\n4 8 8 8 12 12\ndirect\n0.012286 0.665002 0.772861 C\n0.487714 0.665002 0.272861 C\n0.987714 0.334998 0.227139 C\n0.512286 0.334998 0.727139 C\n0.411498 0.238610 0.160320 Se\n0.911498 0.761390 0.339680 Se\n0.899029 0.281635 0.544715 Se\n0.399029 0.718365 0.955285 Se\n0.588502 0.761390 0.839680 Se\n0.600971 0.281635 0.044715 Se\n0.088502 0.238610 0.660320 Se\n0.100971 0.718365 0.455285 Se\n0.875588 0.091446 0.847389 S\n0.866044 0.608638 0.731585 S\n0.624412 0.091446 0.347389 S\n0.366044 0.391362 0.768415 S\n0.375588 0.908554 0.652611 S\n0.133956 0.391362 0.268415 S\n0.124412 0.908554 0.152611 S\n0.633956 0.608638 0.231585 S\n0.187914 0.835231 0.292983 N\n0.016613 0.117663 0.831379 N\n0.483387 0.117663 0.331379 N\n0.983387 0.882337 0.168621 N\n0.812086 0.164769 0.707017 N\n0.687914 0.164769 0.207017 N\n0.516613 0.882337 0.668621 N\n0.312086 0.835231 0.792983 N\n0.791306 0.790032 0.665993 O\n0.825916 0.409973 0.874273 O\n0.325916 0.590027 0.625727 O\n0.291306 0.209968 0.834007 O\n0.208694 0.209968 0.334007 O\n0.674084 0.409973 0.374273 O\n0.174084 0.590027 0.125727 O\n0.095362 0.406960 0.371940 O\n0.904638 0.593040 0.628060 O\n0.404638 0.406960 0.871940 O\n0.708694 0.790032 0.165993 O\n0.595362 0.593040 0.128060 O\n0.007645 0.291273 0.145846 F\n0.589000 0.499786 0.652276 F\n0.567817 0.165932 0.854615 F\n0.911000 0.499786 0.152276 F\n0.507645 0.708727 0.354154 F\n0.067817 0.834068 0.645385 F\n0.432183 0.834068 0.145385 F\n0.932183 0.165932 0.354615 F\n0.992355 0.708727 0.854154 F\n0.492355 0.291273 0.645846 F\n0.411000 0.500214 0.347724 F\n0.089000 0.500214 0.847724 F\n",
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"formula_full": "C4 Se8 S8 N8 O12 F12",
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