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{
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"structure_string": "Na2 V9 Mo1 H35 N4 O38\n1.0\n9.098219 0.000000 0.000000\n-4.539610 9.670952 0.000000\n-0.510290 -3.962144 10.524504\nNa V Mo H N O\n2 9 1 35 4 38\ndirect\n0.900274 0.335392 0.375286 Na\n0.097008 0.664743 0.624020 Na\n0.661071 0.784250 0.998751 V\n0.479753 0.505493 0.246663 V\n0.193469 0.220898 0.732282 V\n0.465287 0.786267 0.222815 V\n0.319879 0.501345 0.979567 V\n0.678028 0.498861 0.019267 V\n0.539242 0.218442 0.774808 V\n0.811530 0.786637 0.260103 V\n0.527925 0.502445 0.756288 V\n0.329779 0.210300 0.000613 Mo\n0.604738 0.748324 0.610421 H\n0.678558 0.850083 0.515814 H\n0.631666 0.926154 0.653281 H\n0.480466 0.795210 0.533162 H\n0.140385 0.242485 0.263724 H\n0.255556 0.493287 0.451479 H\n0.221869 0.437979 0.564867 H\n0.976954 0.095997 0.203242 H\n0.388789 0.764641 0.834402 H\n0.396971 0.918096 0.842664 H\n0.249042 0.808483 0.433509 H\n0.109721 0.513306 0.228924 H\n0.834621 0.099712 0.951982 H\n0.853063 0.223437 0.088294 H\n0.033051 0.452903 0.782379 H\n0.154261 0.731486 0.040927 H\n0.287609 0.925711 0.568420 H\n0.721359 0.080046 0.429355 H\n0.853318 0.261995 0.957951 H\n0.963460 0.551378 0.224994 H\n0.153427 0.774481 0.909224 H\n0.161055 0.895926 0.048425 H\n0.871172 0.465605 0.755212 H\n0.739316 0.176507 0.568727 H\n0.604586 0.078735 0.162186 H\n0.985239 0.736664 0.977418 H\n0.617089 0.232524 0.168604 H\n0.026843 0.921851 0.788293 H\n0.782881 0.564479 0.434142 H\n0.739306 0.507593 0.545803 H\n0.866219 0.771808 0.751230 H\n0.520007 0.209874 0.469058 H\n0.381224 0.080274 0.342222 H\n0.316931 0.145501 0.474032 H\n0.398989 0.255083 0.386949 H\n0.600182 0.828880 0.578394 N\n0.893374 0.210147 0.004378 N\n0.112768 0.784552 0.994778 N\n0.402866 0.173515 0.418139 N\n0.840286 0.863485 0.127886 O\n0.603665 0.608154 0.669998 O\n0.552780 0.615599 0.101437 O\n0.719559 0.877349 0.903346 O\n0.676530 0.874877 0.320790 O\n0.315815 0.370473 0.667873 O\n0.285550 0.381569 0.086226 O\n0.442139 0.618772 0.882178 O\n0.545135 0.864960 0.097469 O\n0.396257 0.635262 0.294762 O\n0.026897 0.190673 0.274177 O\n0.018939 0.119895 0.632181 O\n0.268022 0.629158 0.076598 O\n0.185858 0.485539 0.515079 O\n0.152767 0.375455 0.854837 O\n0.376697 0.886381 0.293212 O\n0.327023 0.810481 0.806585 O\n0.273767 0.825604 0.524147 O\n0.019681 0.514962 0.272235 O\n0.988968 0.509846 0.752081 O\n0.731904 0.176670 0.481777 O\n0.644144 0.181628 0.218651 O\n0.624451 0.115461 0.703579 O\n0.850058 0.623857 0.139495 O\n0.816451 0.519083 0.487685 O\n0.726128 0.369759 0.919899 O\n0.987496 0.884755 0.358488 O\n0.984260 0.814272 0.749835 O\n0.608677 0.367718 0.703906 O\n0.451843 0.130669 0.900335 O\n0.556087 0.375453 0.116177 O\n0.714112 0.616686 0.913258 O\n0.691146 0.632814 0.328267 O\n0.326574 0.127717 0.678280 O\n0.260064 0.099910 0.092471 O\n0.441983 0.376642 0.895591 O\n0.401907 0.396636 0.330828 O\n0.155303 0.131689 0.864114 O\n",
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"formula_full": "Na2 V9 Mo1 H35 N4 O38",
"formula_reduced": "Na2V9MoH35(N2O19)2",
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"energy": -573.9581665200001,
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"spacegroup": 1
},
{
"id": "mp-27763",
"created_at": "2022-09-04T14:41:56.682435Z",
"structure_string": "U2 I2 N2\n1.0\n3.909559 0.000000 0.000000\n0.000000 3.909559 0.000000\n0.000000 0.000000 9.524563\nU I N\n2 2 2\ndirect\n0.000000 0.500000 0.880182 U\n0.500000 0.000000 0.119818 U\n0.000000 0.500000 0.327670 I\n0.500000 0.000000 0.672330 I\n0.000000 0.000000 0.000000 N\n0.500000 0.500000 0.000000 N\n",
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"spacegroup": 129
},
{
"id": "mp-1247709",
"created_at": "2022-09-04T14:41:56.685430Z",
"structure_string": "Sr3 Ca5 Mn8 O21\n1.0\n7.846781 0.024060 0.145142\n0.024128 7.770420 0.002008\n0.144222 0.001817 7.743765\nSr Ca Mn O\n3 5 8 21\ndirect\n0.251520 0.247249 0.247552 Sr\n0.257131 0.264654 0.742675 Sr\n0.763932 0.257134 0.264973 Sr\n0.238061 0.736392 0.237607 Ca\n0.261529 0.741428 0.692414 Ca\n0.752309 0.249410 0.748179 Ca\n0.743407 0.739173 0.259858 Ca\n0.747068 0.740789 0.737075 Ca\n0.014587 0.991835 0.978810 Mn\n0.997229 0.996346 0.518543 Mn\n0.995541 0.507987 0.007719 Mn\n0.002271 0.503619 0.499936 Mn\n0.489829 0.993244 0.997184 Mn\n0.508761 0.995949 0.487102 Mn\n0.503798 0.508015 0.986263 Mn\n0.505599 0.503010 0.505643 Mn\n0.905887 0.985134 0.769691 O\n0.011643 0.479923 0.254318 O\n0.999749 0.532039 0.755790 O\n0.529751 0.038813 0.237027 O\n0.511224 0.955817 0.745084 O\n0.498792 0.548542 0.747291 O\n0.236228 0.983749 0.058631 O\n0.248119 0.015583 0.514129 O\n0.259529 0.511960 0.019915 O\n0.259968 0.483133 0.492413 O\n0.762318 0.971015 0.453667 O\n0.740708 0.489180 0.031147 O\n0.749174 0.528257 0.487342 O\n0.989855 0.236701 0.000363 O\n0.979585 0.249300 0.519299 O\n0.966230 0.766185 0.054801 O\n0.034725 0.752236 0.478447 O\n0.503926 0.250040 0.963594 O\n0.528483 0.254800 0.516223 O\n0.526011 0.748028 0.047132 O\n0.475520 0.743333 0.442166 O\n",
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"formula_full": "Sr3 Ca5 Mn8 O21",
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{
"id": "mp-866133",
"created_at": "2022-09-04T14:41:56.686641Z",
"structure_string": "Lu2 Tl1 Cd1\n1.0\n0.000000 3.704989 3.704989\n3.704989 0.000000 3.704989\n3.704989 3.704989 0.000000\nLu Tl Cd\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Lu\n0.750000 0.750000 0.750000 Lu\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Cd\n",
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},
{
"id": "mp-972763",
"created_at": "2022-09-04T14:41:56.689849Z",
"structure_string": "Si6 Pt2\n1.0\n3.739451 -6.476919 0.000000\n3.739451 6.476919 0.000000\n0.000000 0.000000 2.691877\nSi Pt\n6 2\ndirect\n0.168405 0.336810 0.250000 Si\n0.663190 0.831595 0.250000 Si\n0.168405 0.831595 0.250000 Si\n0.831595 0.663190 0.750000 Si\n0.336810 0.168405 0.750000 Si\n0.831595 0.168405 0.750000 Si\n0.333333 0.666667 0.750000 Pt\n0.666667 0.333333 0.250000 Pt\n",
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{
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{
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"structure_string": "Cs16 U20 O68\n1.0\n7.119511 0.000000 0.000000\n0.000000 15.398057 0.000000\n0.000000 0.000000 19.038632\nCs U O\n16 20 68\ndirect\n0.299489 0.450269 0.308468 Cs\n0.299489 0.049731 0.691532 Cs\n0.200511 0.950269 0.191532 Cs\n0.200511 0.549731 0.808468 Cs\n0.700511 0.549731 0.691532 Cs\n0.700511 0.950269 0.308468 Cs\n0.799489 0.049731 0.808468 Cs\n0.799489 0.450269 0.191532 Cs\n0.270156 0.475439 0.057014 Cs\n0.270156 0.024561 0.942986 Cs\n0.229844 0.975439 0.442986 Cs\n0.229844 0.524561 0.557014 Cs\n0.729844 0.524561 0.942986 Cs\n0.729844 0.975439 0.057014 Cs\n0.770156 0.024561 0.557014 Cs\n0.770156 0.475439 0.442986 Cs\n0.626443 0.250000 0.000000 U\n0.873557 0.750000 0.500000 U\n0.373557 0.750000 0.000000 U\n0.126443 0.250000 0.500000 U\n0.075409 0.212404 0.102819 U\n0.075409 0.287596 0.897181 U\n0.424591 0.712404 0.397181 U\n0.424591 0.787596 0.602819 U\n0.924591 0.787596 0.897181 U\n0.924591 0.712404 0.102819 U\n0.575409 0.287596 0.602819 U\n0.575409 0.212404 0.397181 U\n0.025737 0.193724 0.311466 U\n0.025737 0.306276 0.688534 U\n0.474263 0.693724 0.188534 U\n0.474263 0.806276 0.811466 U\n0.974263 0.806276 0.688534 U\n0.974263 0.693724 0.311466 U\n0.525737 0.306276 0.811466 U\n0.525737 0.193724 0.188534 U\n0.890514 0.216142 0.419230 O\n0.890514 0.283858 0.580770 O\n0.609486 0.716142 0.080770 O\n0.609486 0.783858 0.919230 O\n0.109486 0.783858 0.580770 O\n0.109486 0.716142 0.419230 O\n0.390514 0.283858 0.919230 O\n0.390514 0.216142 0.080770 O\n0.507159 0.311600 0.206979 O\n0.507159 0.188400 0.793021 O\n0.992841 0.811600 0.293021 O\n0.992841 0.688400 0.706979 O\n0.492841 0.688400 0.793021 O\n0.492841 0.811600 0.206979 O\n0.007159 0.188400 0.706979 O\n0.007159 0.311600 0.293021 O\n0.540485 0.072693 0.178933 O\n0.540485 0.427307 0.821067 O\n0.959515 0.572693 0.321067 O\n0.959515 0.927307 0.678933 O\n0.459515 0.927307 0.821067 O\n0.459515 0.572693 0.178933 O\n0.040485 0.427307 0.678933 O\n0.040485 0.072693 0.321067 O\n0.627623 0.364617 0.029338 O\n0.238577 0.789874 0.884312 O\n0.627623 0.135383 0.970662 O\n0.872377 0.635383 0.529338 O\n0.372377 0.635383 0.970662 O\n0.372377 0.864617 0.029338 O\n0.127623 0.135383 0.529338 O\n0.127623 0.364617 0.470662 O\n0.761423 0.210126 0.115688 O\n0.761423 0.289874 0.884312 O\n0.738577 0.710126 0.384312 O\n0.738577 0.789874 0.615688 O\n0.960520 0.250000 0.000000 O\n0.539480 0.750000 0.500000 O\n0.039480 0.750000 0.000000 O\n0.460520 0.250000 0.500000 O\n0.072773 0.093608 0.080270 O\n0.072773 0.406392 0.919730 O\n0.427227 0.593608 0.419730 O\n0.427227 0.906392 0.580270 O\n0.927227 0.906392 0.919730 O\n0.927227 0.593608 0.080270 O\n0.572773 0.406392 0.580270 O\n0.572773 0.093608 0.419730 O\n0.080562 0.329501 0.127080 O\n0.080562 0.170499 0.872920 O\n0.419438 0.829501 0.372920 O\n0.419438 0.670499 0.627080 O\n0.919438 0.670499 0.872920 O\n0.919438 0.829501 0.127080 O\n0.580562 0.170499 0.627080 O\n0.580562 0.329501 0.372920 O\n0.203727 0.179965 0.210015 O\n0.203727 0.320035 0.789985 O\n0.296273 0.679965 0.289985 O\n0.296273 0.820035 0.710015 O\n0.796273 0.820035 0.789985 O\n0.796273 0.679965 0.210015 O\n0.703727 0.320035 0.710015 O\n0.703727 0.179965 0.289985 O\n0.261423 0.210126 0.384312 O\n0.261423 0.289874 0.615688 O\n0.238577 0.710126 0.115688 O\n0.872377 0.864617 0.470662 O\n",
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{
"id": "mp-756298",
"created_at": "2022-09-04T14:41:56.701897Z",
"structure_string": "Li4 Mn4 O6\n1.0\n-2.655702 0.000000 4.740439\n3.544761 0.000004 4.838061\n0.000004 5.466439 0.000002\nLi Mn O\n4 4 6\ndirect\n0.818351 0.058464 0.654343 Li\n0.318350 0.058458 0.845658 Li\n0.681665 0.941537 0.154360 Li\n0.181665 0.941537 0.345639 Li\n0.232838 0.647049 0.904613 Mn\n0.732828 0.647065 0.595395 Mn\n0.267159 0.352929 0.404616 Mn\n0.767161 0.352934 0.095380 Mn\n0.500000 0.000006 0.500009 O\n0.000006 0.000003 0.999993 O\n0.393553 0.299879 0.040472 O\n0.106439 0.700132 0.540463 O\n0.893552 0.299880 0.459526 O\n0.606434 0.700127 0.959532 O\n",
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