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{
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{
"id": "mp-673834",
"created_at": "2022-09-04T14:40:11.791628Z",
"structure_string": "Mg20 Al8 Se32\n1.0\n9.760590 0.000000 0.000000\n0.654214 9.838618 0.000000\n0.581614 1.201858 17.021547\nMg Al Se\n20 8 32\ndirect\n0.971629 0.987177 0.972709 Mg\n0.103076 0.066479 0.165975 Mg\n0.125212 0.998168 0.701407 Mg\n0.409048 0.985502 0.280250 Mg\n0.516476 0.958624 0.802629 Mg\n0.500144 0.973394 0.009527 Mg\n0.598601 0.911616 0.483286 Mg\n0.433108 0.292469 0.153873 Mg\n0.431612 0.198625 0.605847 Mg\n0.447805 0.525226 0.352692 Mg\n0.467887 0.499143 0.758202 Mg\n0.573149 0.530727 0.535141 Mg\n0.562745 0.524223 0.967709 Mg\n0.960708 0.500588 0.491969 Mg\n0.898822 0.870661 0.293551 Mg\n0.121235 0.463064 0.981607 Mg\n0.959256 0.530082 0.299773 Mg\n0.918389 0.456386 0.762959 Mg\n0.010739 0.702981 0.155700 Mg\n0.974656 0.773601 0.590166 Mg\n0.180280 0.740708 0.373027 Al\n0.201660 0.723158 0.851890 Al\n0.262687 0.740169 0.596098 Al\n0.337534 0.677956 0.117514 Al\n0.613877 0.202404 0.888159 Al\n0.692624 0.228688 0.361557 Al\n0.796100 0.143881 0.639902 Al\n0.825212 0.224950 0.096717 Al\n0.917385 0.263212 0.276745 Se\n0.594062 0.176639 0.723671 Se\n0.853097 0.981963 0.141135 Se\n0.879545 0.926493 0.692397 Se\n0.719140 0.474443 0.403931 Se\n0.689213 0.428670 0.841890 Se\n0.947884 0.764556 0.442155 Se\n0.987228 0.609044 0.867454 Se\n0.560923 0.713933 0.060530 Se\n0.635852 0.742726 0.603968 Se\n0.792258 0.414635 0.179380 Se\n0.816969 0.549041 0.622774 Se\n0.659901 0.977098 0.338971 Se\n0.728321 0.977997 0.912831 Se\n0.610533 0.278136 0.033308 Se\n0.666209 0.159839 0.514815 Se\n0.387966 0.737616 0.457093 Se\n0.155122 0.796062 0.039263 Se\n0.225038 0.465756 0.127443 Se\n0.368716 0.456009 0.623097 Se\n0.133883 0.990334 0.321880 Se\n0.132429 0.959960 0.851768 Se\n0.468720 0.282459 0.305488 Se\n0.385793 0.128931 0.895127 Se\n0.036465 0.221536 0.023154 Se\n0.986511 0.290960 0.648084 Se\n0.364058 0.052795 0.135404 Se\n0.278471 0.012483 0.576395 Se\n0.167352 0.482109 0.391656 Se\n0.336903 0.510826 0.899065 Se\n0.366690 0.722568 0.255638 Se\n0.381092 0.761518 0.745155 Se\n",
"nsites": 60,
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"elements": [
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"Al",
"Se"
],
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"formula_full": "Mg20 Al8 Se32",
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"updated_at": "2021-11-28T01:34:51.805000Z",
"spacegroup": 1
},
{
"id": "mp-1046655",
"created_at": "2022-09-04T14:40:11.805922Z",
"structure_string": "Zn8 Te6 W10 O36\n1.0\n5.253912 7.872683 0.000000\n-5.253912 7.872683 0.000000\n0.000000 0.446826 10.253141\nZn Te W O\n8 6 10 36\ndirect\n0.112293 0.460930 0.682704 Zn\n0.469987 0.459061 0.767320 Zn\n0.539070 0.887707 0.317296 Zn\n0.540939 0.530013 0.232680 Zn\n0.844586 0.075745 0.261652 Zn\n0.852591 0.718996 0.180334 Zn\n0.281004 0.147409 0.819666 Zn\n0.924255 0.155414 0.738348 Zn\n0.665745 0.168119 0.056618 Te\n0.193903 0.806801 0.752692 Te\n0.193199 0.806097 0.247308 Te\n0.572728 0.267194 0.567860 Te\n0.732806 0.427272 0.432140 Te\n0.831881 0.334255 0.943382 Te\n0.196543 0.480320 0.017102 W\n0.870761 0.804312 0.514823 W\n0.669129 0.654642 0.702548 W\n0.048324 0.281926 0.205959 W\n0.345358 0.330871 0.297452 W\n0.076434 0.923566 0.000000 W\n0.314724 0.685276 0.500000 W\n0.718074 0.951676 0.794041 W\n0.195688 0.129239 0.485177 W\n0.519680 0.803457 0.982898 W\n0.629529 0.855909 0.121899 O\n0.264059 0.531445 0.183165 O\n0.365274 0.458520 0.428282 O\n0.293486 0.924353 0.524098 O\n0.468555 0.735941 0.816835 O\n0.075647 0.706514 0.475902 O\n0.715577 0.158506 0.712949 O\n0.963115 0.869752 0.173580 O\n0.425952 0.738517 0.321822 O\n0.889158 0.594773 0.633832 O\n0.383871 0.441759 0.937505 O\n0.498145 0.009308 0.868166 O\n0.130267 0.081676 0.319138 O\n0.266269 0.274564 0.131049 O\n0.558241 0.616129 0.062495 O\n0.684295 0.455871 0.788569 O\n0.008684 0.167536 0.564764 O\n0.725436 0.733731 0.868951 O\n0.541480 0.634726 0.571718 O\n0.832464 0.991316 0.435236 O\n0.248719 0.236841 0.625934 O\n0.135864 0.337291 0.375168 O\n0.130248 0.036885 0.826420 O\n0.544129 0.315705 0.211431 O\n0.011447 0.149783 0.068177 O\n0.315395 0.901192 0.022589 O\n0.990692 0.501855 0.131834 O\n0.841494 0.284423 0.287051 O\n0.918324 0.869733 0.680862 O\n0.662709 0.864136 0.624832 O\n0.763159 0.751281 0.374066 O\n0.098808 0.684605 0.977411 O\n0.261483 0.574048 0.678178 O\n0.405227 0.110842 0.366168 O\n0.850217 0.988553 0.931823 O\n0.144091 0.370471 0.878101 O\n",
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"elements": [
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"Te",
"W",
"O"
],
"chemical_system": "O-Te-W-Zn",
"density": 7.250028128412802,
"density_atomic": 0.07073897555242192,
"volume": 848.1887040551827,
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"formula_full": "Zn8 Te6 W10 O36",
"formula_reduced": "Zn4Te3W5O18",
"formula_anonymous": "A3B4C5D18",
"energy": -431.73284185,
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"spacegroup": 5
},
{
"id": "mp-1184453",
"created_at": "2022-09-04T14:40:11.812261Z",
"structure_string": "Gd3 Er1\n1.0\n5.040287 0.000000 0.000000\n0.000000 5.040287 0.000000\n0.000000 0.000000 5.040287\nGd Er\n3 1\ndirect\n0.000000 0.500000 0.500000 Gd\n0.500000 0.000000 0.500000 Gd\n0.500000 0.500000 0.000000 Gd\n0.000000 0.000000 0.000000 Er\n",
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"elements": [
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"density": 8.28686517796274,
"density_atomic": 0.031238789173911513,
"volume": 128.04593602304294,
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"formula_full": "Gd3 Er1",
"formula_reduced": "Gd3Er",
"formula_anonymous": "AB3",
"energy": -46.67068575,
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},
{
"id": "mp-769246",
"created_at": "2022-09-04T14:40:11.820669Z",
"structure_string": "Sr16 Ta8 O36\n1.0\n5.811993 0.000000 0.000000\n0.000000 10.228956 0.000000\n0.000000 10.017666 14.840245\nSr Ta O\n16 8 36\ndirect\n0.000000 0.500000 0.500000 Sr\n0.000000 0.000000 0.000000 Sr\n0.000369 0.777519 0.233794 Sr\n0.483061 0.548575 0.603891 Sr\n0.514461 0.112977 0.076481 Sr\n0.014461 0.887023 0.423519 Sr\n0.983061 0.451425 0.896109 Sr\n0.500369 0.222481 0.266206 Sr\n0.500000 0.000000 0.500000 Sr\n0.499631 0.777519 0.733794 Sr\n0.500000 0.500000 0.000000 Sr\n0.016939 0.548575 0.103891 Sr\n0.985539 0.112977 0.576481 Sr\n0.485539 0.887023 0.923519 Sr\n0.516939 0.451425 0.396109 Sr\n0.999631 0.222481 0.766206 Sr\n0.491920 0.329667 0.832820 Ta\n0.509233 0.835315 0.332634 Ta\n0.991920 0.670333 0.667180 Ta\n0.009233 0.164685 0.167366 Ta\n0.990767 0.835315 0.832634 Ta\n0.008080 0.329667 0.332820 Ta\n0.490767 0.164685 0.667366 Ta\n0.508080 0.670333 0.167180 Ta\n0.569003 0.267991 0.739165 O\n0.319579 0.135946 0.895954 O\n0.782422 0.702759 0.372545 O\n0.329569 0.679386 0.436004 O\n0.773845 0.234887 0.899708 O\n0.101023 0.062580 0.107885 O\n0.901172 0.615229 0.583831 O\n0.210330 0.463598 0.750965 O\n0.723185 0.018072 0.223234 O\n0.223185 0.981928 0.276766 O\n0.710330 0.536402 0.749035 O\n0.401172 0.384771 0.916169 O\n0.601023 0.937420 0.392115 O\n0.273845 0.765113 0.600292 O\n0.829569 0.320614 0.063996 O\n0.282422 0.297241 0.127455 O\n0.819579 0.864054 0.604046 O\n0.069003 0.732009 0.760835 O\n0.930997 0.267991 0.239165 O\n0.180421 0.135946 0.395954 O\n0.717578 0.702759 0.872545 O\n0.170431 0.679386 0.936004 O\n0.726155 0.234887 0.399708 O\n0.398977 0.062580 0.607885 O\n0.598828 0.615229 0.083831 O\n0.289670 0.463598 0.250965 O\n0.776815 0.018072 0.723234 O\n0.276815 0.981928 0.776766 O\n0.789670 0.536402 0.249035 O\n0.098828 0.384771 0.416169 O\n0.898977 0.937420 0.892115 O\n0.226155 0.765113 0.100292 O\n0.670431 0.320614 0.563996 O\n0.217578 0.297241 0.627455 O\n0.680421 0.864054 0.104046 O\n0.430997 0.732009 0.260835 O\n",
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],
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"volume": 882.2617761345947,
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"formula_full": "Sr16 Ta8 O36",
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"spacegroup": 14
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{
"id": "mp-1197928",
"created_at": "2022-09-04T14:41:11.740794Z",
"structure_string": "Ta12 Cl24 O32\n1.0\n13.254226 0.000000 0.000000\n0.000000 9.183178 0.000000\n0.000000 5.172676 14.650970\nTa Cl O\n12 24 32\ndirect\n0.593685 0.167666 0.624355 Ta\n0.093685 0.832334 0.875645 Ta\n0.406315 0.832334 0.375645 Ta\n0.906315 0.167666 0.124355 Ta\n0.620390 0.307825 0.315690 Ta\n0.120390 0.692175 0.184310 Ta\n0.379610 0.692175 0.684310 Ta\n0.879610 0.307825 0.815690 Ta\n0.673907 0.799251 0.538562 Ta\n0.173907 0.200749 0.961438 Ta\n0.326093 0.200749 0.461438 Ta\n0.826093 0.799251 0.038562 Ta\n0.679047 0.301234 0.481490 Cl\n0.179047 0.698766 0.018510 Cl\n0.320953 0.698766 0.518510 Cl\n0.820953 0.301234 0.981490 Cl\n0.716284 0.013094 0.401185 Cl\n0.216284 0.986906 0.098815 Cl\n0.283716 0.986906 0.598815 Cl\n0.783716 0.013094 0.901185 Cl\n0.724173 0.961702 0.633381 Cl\n0.224173 0.038298 0.866619 Cl\n0.275827 0.038298 0.366619 Cl\n0.775827 0.961702 0.133381 Cl\n0.503271 0.971642 0.729315 Cl\n0.003271 0.028358 0.770685 Cl\n0.496729 0.028358 0.270685 Cl\n0.996729 0.971642 0.229315 Cl\n0.434546 0.345354 0.325981 Cl\n0.934546 0.654646 0.174019 Cl\n0.565454 0.654646 0.674019 Cl\n0.065454 0.345354 0.825981 Cl\n0.563073 0.701857 0.440152 Cl\n0.063073 0.298143 0.059848 Cl\n0.436927 0.298143 0.559848 Cl\n0.936927 0.701857 0.940152 Cl\n0.630823 0.278199 0.688217 O\n0.130823 0.721801 0.811783 O\n0.369177 0.721801 0.311783 O\n0.869177 0.278199 0.188217 O\n0.657387 0.271664 0.216513 O\n0.157387 0.728336 0.283487 O\n0.342613 0.728336 0.783487 O\n0.842613 0.271664 0.716513 O\n0.772746 0.673896 0.551969 O\n0.272746 0.326104 0.948031 O\n0.227254 0.326104 0.448031 O\n0.727254 0.673896 0.051969 O\n0.650996 0.502834 0.289951 O\n0.150996 0.497166 0.210049 O\n0.349004 0.497166 0.710049 O\n0.849004 0.502834 0.789951 O\n0.011797 0.814255 0.571729 O\n0.511797 0.185745 0.928271 O\n0.988203 0.185745 0.428271 O\n0.488203 0.814255 0.071729 O\n0.498064 0.283843 0.852622 O\n0.998064 0.716157 0.647378 O\n0.501936 0.716157 0.147378 O\n0.001936 0.283843 0.352622 O\n0.509360 0.391853 0.072892 O\n0.009360 0.608147 0.427108 O\n0.490640 0.608147 0.927108 O\n0.990640 0.391853 0.572892 O\n0.928038 0.539669 0.446188 O\n0.428038 0.460331 0.053812 O\n0.071962 0.460331 0.553812 O\n0.571962 0.539669 0.946188 O\n",
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"spacegroup": 14
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{
"id": "mp-677164",
"created_at": "2022-09-04T14:40:11.916279Z",
"structure_string": "Cu1 As2 Pb6 Cl7 O6\n1.0\n6.486401 -5.030461 0.000000\n6.486401 5.030461 0.000000\n2.585079 0.000000 7.790783\nCu As Pb Cl O\n1 2 6 7 6\ndirect\n0.627200 0.627200 0.627200 Cu\n0.238174 0.238174 0.238174 As\n0.764516 0.764516 0.764516 As\n0.830525 0.124724 0.362623 Pb\n0.628196 0.163686 0.877476 Pb\n0.124724 0.362623 0.830525 Pb\n0.877476 0.628196 0.163686 Pb\n0.362623 0.830525 0.124724 Pb\n0.163686 0.877476 0.628196 Pb\n0.000857 0.000857 0.000857 Cl\n0.453046 0.159256 0.633003 Cl\n0.633003 0.453046 0.159256 Cl\n0.829318 0.386404 0.551297 Cl\n0.159256 0.633003 0.453046 Cl\n0.386404 0.551297 0.829318 Cl\n0.551297 0.829318 0.386404 Cl\n0.131520 0.061475 0.357592 O\n0.357592 0.131520 0.061475 O\n0.061475 0.357592 0.131520 O\n0.943861 0.642680 0.860235 O\n0.642680 0.860235 0.943861 O\n0.860235 0.943861 0.642680 O\n",
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{
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