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{
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{
"id": "mp-569050",
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"structure_string": "Na2 W12 N2 Cl36\n1.0\n4.601201 -7.969513 0.000000\n4.601201 7.969513 0.000000\n0.000000 0.000000 18.311233\nNa W N Cl\n2 12 2 36\ndirect\n0.000000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.182449 0.487224 0.834653 W\n0.695225 0.182449 0.334653 W\n0.304775 0.817551 0.665347 W\n0.512776 0.695225 0.834653 W\n0.817551 0.512776 0.334653 W\n0.487224 0.304775 0.165347 W\n0.512776 0.695225 0.665347 W\n0.817551 0.512776 0.165347 W\n0.487224 0.304775 0.334653 W\n0.182449 0.487224 0.665347 W\n0.304775 0.817551 0.834653 W\n0.695225 0.182449 0.165347 W\n0.333333 0.666667 0.750000 N\n0.666667 0.333333 0.250000 N\n0.763157 0.734219 0.602735 Cl\n0.519831 0.950963 0.250000 Cl\n0.950963 0.431132 0.750000 Cl\n0.028938 0.763157 0.397265 Cl\n0.971062 0.236843 0.897265 Cl\n0.763157 0.734219 0.897265 Cl\n0.431132 0.480169 0.250000 Cl\n0.367740 0.482168 0.925808 Cl\n0.482168 0.114428 0.425808 Cl\n0.885572 0.367740 0.425808 Cl\n0.568868 0.519831 0.750000 Cl\n0.194964 0.286008 0.750000 Cl\n0.265781 0.028938 0.897265 Cl\n0.028938 0.763157 0.102735 Cl\n0.236843 0.265781 0.102735 Cl\n0.632260 0.517832 0.425808 Cl\n0.114428 0.632260 0.925808 Cl\n0.734219 0.971062 0.102735 Cl\n0.734219 0.971062 0.397265 Cl\n0.805036 0.713992 0.250000 Cl\n0.971062 0.236843 0.602735 Cl\n0.517832 0.885572 0.574192 Cl\n0.236843 0.265781 0.397265 Cl\n0.480169 0.049037 0.750000 Cl\n0.265781 0.028938 0.602735 Cl\n0.114428 0.632260 0.574192 Cl\n0.482168 0.114428 0.074192 Cl\n0.908956 0.194964 0.250000 Cl\n0.632260 0.517832 0.074192 Cl\n0.367740 0.482168 0.574192 Cl\n0.091044 0.805036 0.750000 Cl\n0.049037 0.568868 0.250000 Cl\n0.286008 0.091044 0.250000 Cl\n0.885572 0.367740 0.074192 Cl\n0.517832 0.885572 0.925808 Cl\n0.713992 0.908956 0.750000 Cl\n",
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"W",
"N",
"Cl"
],
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"density_atomic": 0.038721553274502156,
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"formula_full": "Na2 W12 N2 Cl36",
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"energy": -310.32705602000004,
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"spacegroup": 176
},
{
"id": "mp-1214349",
"created_at": "2022-09-04T14:46:51.319772Z",
"structure_string": "Cd8 Cl16 O32\n1.0\n7.005263 0.000000 0.000000\n0.000000 12.832277 0.000000\n0.000000 0.000000 14.939230\nCd Cl O\n8 16 32\ndirect\n0.248188 0.985345 0.003787 Cd\n0.251812 0.014655 0.503787 Cd\n0.751812 0.485345 0.496213 Cd\n0.748188 0.514655 0.996213 Cd\n0.256237 0.009923 0.251973 Cd\n0.243763 0.990077 0.751973 Cd\n0.743763 0.509923 0.248027 Cd\n0.756237 0.490077 0.748027 Cd\n0.025685 0.056979 0.128214 Cl\n0.474315 0.943021 0.628214 Cl\n0.974315 0.556979 0.371786 Cl\n0.525685 0.443021 0.871786 Cl\n0.515050 0.461345 0.123930 Cl\n0.984950 0.538655 0.623930 Cl\n0.484950 0.961345 0.376070 Cl\n0.015050 0.038655 0.876070 Cl\n0.007056 0.028782 0.375760 Cl\n0.492944 0.971218 0.875760 Cl\n0.992944 0.528782 0.124240 Cl\n0.507056 0.471218 0.624240 Cl\n0.495647 0.492197 0.372377 Cl\n0.004353 0.507803 0.872377 Cl\n0.504353 0.992197 0.127623 Cl\n0.995647 0.007803 0.627623 Cl\n0.330131 0.200544 0.718200 O\n0.169869 0.799456 0.218200 O\n0.669869 0.700544 0.781800 O\n0.830131 0.299456 0.281800 O\n0.258530 0.716579 0.222191 O\n0.241470 0.283421 0.722191 O\n0.741470 0.216579 0.277809 O\n0.758530 0.783421 0.777809 O\n0.232739 0.296716 0.278534 O\n0.267261 0.703284 0.778534 O\n0.767261 0.796716 0.221466 O\n0.732739 0.203284 0.721466 O\n0.188996 0.323955 0.499906 O\n0.311004 0.676045 0.999906 O\n0.811004 0.823955 0.000094 O\n0.688996 0.176045 0.500094 O\n0.841237 0.278870 0.012478 O\n0.658763 0.721130 0.512478 O\n0.158763 0.778870 0.487522 O\n0.341237 0.221130 0.987522 O\n0.339917 0.220773 0.273676 O\n0.160083 0.779227 0.773676 O\n0.660083 0.720773 0.226324 O\n0.839917 0.279227 0.726324 O\n0.239492 0.295725 0.006522 O\n0.260508 0.704275 0.506522 O\n0.760508 0.795725 0.493478 O\n0.739492 0.204275 0.993478 O\n0.362728 0.185930 0.507953 O\n0.137272 0.814070 0.007953 O\n0.637272 0.685930 0.992047 O\n0.862728 0.314070 0.492047 O\n",
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"elements": [
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"O"
],
"chemical_system": "Cd-Cl-O",
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"volume": 1342.939302615373,
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"formula_full": "Cd8 Cl16 O32",
"formula_reduced": "Cd(ClO2)2",
"formula_anonymous": "AB2C4",
"energy": -203.19222681,
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"spacegroup": 19
},
{
"id": "mp-1244885",
"created_at": "2022-09-04T14:45:43.000718Z",
"structure_string": "Hf34 O68\n1.0\n10.551113 0.039851 0.098697\n0.032441 11.363118 -0.220098\n0.091592 -0.218926 11.207792\nHf O\n34 68\ndirect\n0.669801 0.521069 0.838233 Hf\n0.341638 0.517189 0.139545 Hf\n0.643893 0.825263 0.462210 Hf\n0.146757 0.489838 0.401911 Hf\n0.529794 0.032023 0.047043 Hf\n0.611381 0.583313 0.580094 Hf\n0.646464 0.883856 0.767041 Hf\n0.343390 0.757021 0.955089 Hf\n0.963182 0.279077 0.925845 Hf\n0.975811 0.476142 0.706112 Hf\n0.784054 0.909800 0.235717 Hf\n0.123271 0.848338 0.453366 Hf\n0.866641 0.540505 0.139252 Hf\n0.380876 0.298732 0.573289 Hf\n0.054865 0.162812 0.443504 Hf\n0.339535 0.247061 0.210361 Hf\n0.174381 0.066355 0.002426 Hf\n0.724542 0.332901 0.519474 Hf\n0.106177 0.790783 0.154925 Hf\n0.382735 0.734158 0.355293 Hf\n0.600524 0.715234 0.104766 Hf\n0.685032 0.234042 0.832136 Hf\n0.608596 0.494483 0.299925 Hf\n0.373707 0.846387 0.643854 Hf\n0.855002 0.721597 0.927529 Hf\n0.849043 0.000190 0.978279 Hf\n0.559132 0.127481 0.377600 Hf\n0.303891 0.556780 0.689510 Hf\n0.901512 0.656743 0.433737 Hf\n0.788476 0.086203 0.589980 Hf\n0.726704 0.234456 0.170728 Hf\n0.043949 0.312812 0.207743 Hf\n0.390495 0.279238 0.867993 Hf\n0.138282 0.099806 0.704911 Hf\n0.235561 0.667462 0.076732 O\n0.455376 0.402211 0.239446 O\n0.963403 0.936673 0.123110 O\n0.338572 0.098877 0.083995 O\n0.008290 0.086970 0.888894 O\n0.461645 0.922443 0.785551 O\n0.463345 0.621781 0.991044 O\n0.777779 0.256998 0.673314 O\n0.663963 0.959360 0.936322 O\n0.003470 0.527234 0.531492 O\n0.716583 0.045532 0.133257 O\n0.479031 0.625367 0.214542 O\n0.267547 0.595168 0.309146 O\n0.473318 0.853202 0.045822 O\n0.868166 0.208374 0.467506 O\n0.314622 0.727102 0.775961 O\n0.729756 0.591447 0.006802 O\n0.724892 0.066167 0.762207 O\n0.548475 0.763673 0.628366 O\n0.345753 0.356896 0.034686 O\n0.131526 0.555583 0.749224 O\n0.066778 0.333240 0.395907 O\n0.531889 0.165749 0.935675 O\n0.196468 0.200035 0.572173 O\n0.805330 0.376532 0.868359 O\n0.536230 0.405949 0.528144 O\n0.964371 0.402186 0.062848 O\n0.699480 0.004167 0.386789 O\n0.976509 0.513127 0.283446 O\n0.251481 0.133036 0.855202 O\n0.529197 0.157115 0.195831 O\n0.762292 0.814868 0.077433 O\n0.797980 0.188079 0.979484 O\n0.719926 0.409608 0.160816 O\n0.979598 0.081909 0.617544 O\n0.743917 0.488583 0.428914 O\n0.201240 0.885238 0.013252 O\n0.246733 0.837356 0.287847 O\n0.560697 0.374270 0.859251 O\n0.169914 0.177650 0.267019 O\n0.324497 0.393994 0.747019 O\n0.038649 0.738773 0.316476 O\n0.507968 0.560553 0.729938 O\n0.973147 0.677397 0.070643 O\n0.539099 0.641292 0.424407 O\n0.390273 0.214221 0.398030 O\n0.442771 0.204761 0.702422 O\n0.663628 0.273565 0.341926 O\n0.717165 0.920744 0.598737 O\n0.889268 0.873479 0.857317 O\n0.211165 0.951098 0.625820 O\n0.682771 0.721707 0.835320 O\n0.214104 0.401529 0.225007 O\n0.889750 0.585136 0.819219 O\n0.281830 0.723650 0.520989 O\n0.597446 0.834260 0.258411 O\n0.998668 0.764491 0.541903 O\n0.815721 0.805322 0.367307 O\n0.895219 0.206591 0.224589 O\n0.041565 0.319176 0.770698 O\n0.100406 0.225535 0.050409 O\n0.753738 0.693784 0.542878 O\n0.745400 0.481198 0.663542 O\n0.276687 0.459295 0.530344 O\n0.616035 0.175913 0.537088 O\n0.449777 0.885145 0.465639 O\n0.723252 0.623914 0.234715 O\n0.047744 0.993410 0.395895 O\n",
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"updated_at": "2021-11-28T01:37:14.495000Z",
"spacegroup": 1
},
{
"id": "mp-1233449",
"created_at": "2022-09-04T14:42:45.648728Z",
"structure_string": "Mg1 Tl2 Pb16 Br18 O8\n1.0\n8.445584 0.000000 -0.000000\n0.000000 12.610913 -0.000000\n0.000000 0.000000 12.610913\nMg Tl Pb Br O\n1 2 16 18 8\ndirect\n0.107289 0.750000 0.750000 Mg\n0.669481 0.750000 0.750000 Tl\n0.332131 0.250000 0.250000 Tl\n0.822410 0.334024 0.981636 Pb\n0.354924 0.194679 0.613340 Pb\n0.176524 0.665424 0.018536 Pb\n0.645025 0.386358 0.694304 Pb\n0.645025 0.113642 0.805696 Pb\n0.645025 0.805696 0.386358 Pb\n0.176524 0.834576 0.481464 Pb\n0.822410 0.981636 0.165976 Pb\n0.354924 0.613340 0.305321 Pb\n0.176524 0.481464 0.665424 Pb\n0.822410 0.165976 0.518364 Pb\n0.354924 0.886660 0.194679 Pb\n0.354924 0.305321 0.886660 Pb\n0.176524 0.018536 0.834576 Pb\n0.645025 0.694304 0.113642 Pb\n0.822410 0.518364 0.334024 Pb\n0.884797 0.867821 0.962992 Br\n0.113875 0.132967 0.037970 Br\n0.113875 0.462030 0.132967 Br\n0.599349 0.432014 0.130027 Br\n0.403208 0.567468 0.870494 Br\n0.403208 0.629506 0.567468 Br\n0.113875 0.367033 0.462030 Br\n0.113875 0.037970 0.367033 Br\n0.599349 0.067986 0.369973 Br\n0.000287 0.750000 0.250000 Br\n0.884797 0.962992 0.632179 Br\n0.403208 0.932532 0.629506 Br\n0.884797 0.537008 0.867821 Br\n0.599349 0.369973 0.432014 Br\n0.403208 0.870494 0.932532 Br\n0.884797 0.632179 0.537008 Br\n0.599349 0.130027 0.067986 Br\n0.000287 0.250000 0.750000 Br\n0.627857 0.204013 0.641794 O\n0.372007 0.141696 0.795912 O\n0.372007 0.704088 0.141696 O\n0.627857 0.641794 0.295987 O\n0.627857 0.858206 0.204013 O\n0.372007 0.358304 0.704088 O\n0.627857 0.295987 0.858206 O\n0.372007 0.795912 0.358304 O\n",
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"spacegroup": 75
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{
"id": "mp-1195076",
"created_at": "2022-09-04T14:44:06.343669Z",
"structure_string": "K2 Mn1 V14 O40\n1.0\n-5.780034 5.780034 10.051416\n5.780034 -5.780034 10.051416\n5.780034 5.780034 -10.051416\nK Mn V O\n2 1 14 40\ndirect\n0.500000 0.000000 0.500000 K\n0.000000 0.500000 0.500000 K\n0.500000 0.500000 0.000000 Mn\n0.282873 0.282873 0.000000 V\n0.717127 0.717127 0.000000 V\n0.701371 0.298629 0.000000 V\n0.298629 0.701371 0.000000 V\n0.701371 0.701371 0.402741 V\n0.298629 0.298629 0.597259 V\n0.392272 0.193189 0.800917 V\n0.392272 0.591355 0.199083 V\n0.193189 0.392272 0.800917 V\n0.591355 0.392272 0.199083 V\n0.607728 0.806811 0.199083 V\n0.607728 0.408645 0.800917 V\n0.806811 0.607728 0.199083 V\n0.408645 0.607728 0.800917 V\n0.572316 0.246043 0.000000 O\n0.246043 0.572316 0.000000 O\n0.572316 0.572316 0.326273 O\n0.246043 0.246043 0.673727 O\n0.427684 0.753957 0.000000 O\n0.753957 0.427684 0.000000 O\n0.427684 0.427684 0.673727 O\n0.753957 0.753957 0.326273 O\n0.500000 0.668899 0.168899 O\n0.500000 0.331101 0.831101 O\n0.668899 0.500000 0.168899 O\n0.331101 0.500000 0.831101 O\n0.202970 0.202970 0.000000 O\n0.797030 0.797030 0.000000 O\n0.307985 0.147235 0.839250 O\n0.307985 0.468734 0.160750 O\n0.147235 0.307985 0.839250 O\n0.468734 0.307985 0.160750 O\n0.692015 0.852765 0.160750 O\n0.692015 0.531266 0.839250 O\n0.852765 0.692015 0.160750 O\n0.531266 0.692015 0.839250 O\n0.396302 0.056515 0.660213 O\n0.396302 0.736088 0.339787 O\n0.056515 0.396302 0.660213 O\n0.736088 0.396302 0.339787 O\n0.603698 0.943485 0.339787 O\n0.603698 0.263912 0.660213 O\n0.943485 0.603698 0.339787 O\n0.263912 0.603698 0.660213 O\n0.406756 0.406756 0.000000 O\n0.593244 0.593244 0.000000 O\n0.845952 0.310158 0.156110 O\n0.154048 0.689842 0.843890 O\n0.845952 0.689842 0.535794 O\n0.154048 0.310158 0.464206 O\n0.310158 0.154048 0.464206 O\n0.689842 0.845952 0.535794 O\n0.310158 0.845952 0.156110 O\n0.689842 0.154048 0.843890 O\n",
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"formula_full": "K2 Mn1 V14 O40",
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},
{
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},
{
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{
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"structure_string": "Zn4 H24 C8 N8 Cl16\n1.0\n13.144778 0.000000 0.000000\n0.000000 7.536068 0.000000\n0.000000 1.481873 13.567945\nZn H C N Cl\n4 24 8 8 16\ndirect\n0.586431 0.737794 0.293602 Zn\n0.086431 0.262206 0.206398 Zn\n0.413569 0.262206 0.706398 Zn\n0.913569 0.737794 0.793602 Zn\n0.120672 0.525254 0.542368 H\n0.620672 0.474746 0.957632 H\n0.879328 0.474746 0.457632 H\n0.379328 0.525254 0.042368 H\n0.357045 0.790926 0.374193 H\n0.857045 0.209074 0.125807 H\n0.642955 0.209074 0.625807 H\n0.142955 0.790926 0.874193 H\n0.961524 0.849347 0.121596 H\n0.461524 0.150653 0.378404 H\n0.038476 0.150653 0.878404 H\n0.538476 0.849347 0.621596 H\n0.593660 0.705620 0.540325 H\n0.093660 0.294380 0.959675 H\n0.406340 0.294380 0.459675 H\n0.906340 0.705620 0.040325 H\n0.826419 0.857527 0.093239 H\n0.326419 0.142473 0.406761 H\n0.173581 0.142473 0.906761 H\n0.673581 0.857527 0.593239 H\n0.876519 0.675269 0.169865 H\n0.376519 0.324731 0.330135 H\n0.123481 0.324731 0.830135 H\n0.623481 0.675269 0.669865 H\n0.865542 0.594083 0.408994 C\n0.365542 0.405917 0.091006 C\n0.134458 0.405917 0.591006 C\n0.634458 0.594083 0.908994 C\n0.893187 0.772800 0.106369 C\n0.393187 0.227200 0.393631 C\n0.106813 0.227200 0.893631 C\n0.606813 0.772800 0.606369 C\n0.061827 0.946393 0.374254 N\n0.561827 0.053607 0.125746 N\n0.938173 0.053607 0.625746 N\n0.438173 0.946393 0.874254 N\n0.851045 0.724643 0.357321 N\n0.351045 0.275357 0.142679 N\n0.148955 0.275357 0.642679 N\n0.648955 0.724643 0.857321 N\n0.611696 0.651339 0.144899 Cl\n0.111696 0.348661 0.355101 Cl\n0.388304 0.348661 0.855101 Cl\n0.888304 0.651339 0.644899 Cl\n0.372970 0.785664 0.281504 Cl\n0.872970 0.214336 0.218496 Cl\n0.627030 0.214336 0.718496 Cl\n0.127030 0.785664 0.781504 Cl\n0.596566 0.495576 0.403651 Cl\n0.096566 0.504424 0.096349 Cl\n0.403434 0.504424 0.596349 Cl\n0.903434 0.495576 0.903651 Cl\n0.626956 0.992585 0.348592 Cl\n0.126956 0.007415 0.151408 Cl\n0.373044 0.007415 0.651408 Cl\n0.873044 0.992585 0.848592 Cl\n",
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}
]
}