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{
"id": "mp-559740",
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"structure_string": "Si12 O24\n1.0\n5.045546 -8.739142 0.000000\n5.045546 8.739142 0.000000\n0.000000 0.000000 10.296279\nSi O\n12 24\ndirect\n0.568639 0.137278 0.603545 Si\n0.431361 0.568639 0.103545 Si\n0.568639 0.431361 0.603545 Si\n0.862722 0.431361 0.603545 Si\n0.431361 0.568639 0.396455 Si\n0.137278 0.568639 0.396455 Si\n0.862722 0.431361 0.896455 Si\n0.431361 0.862722 0.396455 Si\n0.431361 0.862722 0.103545 Si\n0.568639 0.137278 0.896455 Si\n0.568639 0.431361 0.896455 Si\n0.137278 0.568639 0.103545 Si\n0.245768 0.491535 0.083499 O\n0.532432 0.467568 0.750000 O\n0.754232 0.508465 0.916501 O\n0.508465 0.754232 0.083499 O\n0.754232 0.245768 0.583499 O\n0.500000 0.500000 0.500000 O\n0.532432 0.064864 0.750000 O\n0.245768 0.491535 0.416501 O\n0.245768 0.754232 0.083499 O\n0.491535 0.245768 0.583499 O\n0.467568 0.935136 0.250000 O\n0.508465 0.754232 0.416501 O\n0.064864 0.532432 0.250000 O\n0.000000 0.500000 0.000000 O\n0.935136 0.467568 0.750000 O\n0.500000 0.000000 0.000000 O\n0.491535 0.245768 0.916501 O\n0.754232 0.245768 0.916501 O\n0.467568 0.532432 0.250000 O\n0.245768 0.754232 0.416501 O\n0.754232 0.508465 0.583499 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.000000 0.500000 0.500000 O\n",
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{
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"nsites": 12,
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"elements": [
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"W",
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],
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"density": 4.988197898024248,
"density_atomic": 0.032568285887826544,
"volume": 368.4566034986014,
"volume_molar": 18.49081275183405,
"formula_full": "Te2 Mo3 W1 Se4 S2",
"formula_reduced": "Te2Mo3W(Se2S)2",
"formula_anonymous": "AB2C2D3E4",
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"spacegroup": 156
},
{
"id": "mp-1023479",
"created_at": "2022-09-04T14:48:19.316504Z",
"structure_string": "Ca2 Mg12 Al2\n1.0\n5.137201 0.000000 0.000000\n0.000000 6.592253 0.000000\n0.000000 0.000000 11.347280\nCa Mg Al\n2 12 2\ndirect\n0.500000 0.500000 0.171147 Ca\n0.500000 0.000000 0.671147 Ca\n0.000000 0.240929 0.079976 Mg\n0.000000 0.759071 0.079976 Mg\n0.000000 0.500000 0.833122 Mg\n0.500000 0.242401 0.917373 Mg\n0.500000 0.757599 0.917373 Mg\n0.500000 0.500000 0.664389 Mg\n0.000000 0.740929 0.579976 Mg\n0.000000 0.259071 0.579976 Mg\n0.000000 0.000000 0.333122 Mg\n0.500000 0.742401 0.417373 Mg\n0.500000 0.257599 0.417373 Mg\n0.500000 0.000000 0.164389 Mg\n0.000000 0.500000 0.336644 Al\n0.000000 0.000000 0.836644 Al\n",
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{
"id": "mp-1523149",
"created_at": "2022-09-04T14:48:19.139353Z",
"structure_string": "K1 Ba1 Pr1 W1 O6\n1.0\n-0.000000 -4.330681 -4.330681\n4.330681 0.000000 -4.330681\n4.330681 -4.330681 -0.000000\nK Ba Pr W O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Ba\n0.000000 -0.000000 0.000000 Pr\n0.500000 0.500000 0.500000 W\n0.726521 0.273479 0.273479 O\n0.273479 0.726521 0.726521 O\n0.726521 0.273479 0.726521 O\n0.273479 0.726521 0.273479 O\n0.726521 0.726521 0.273479 O\n0.273479 0.273479 0.726521 O\n",
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"O"
],
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"density": 6.104470893598403,
"density_atomic": 0.06156039823423075,
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"formula_full": "K1 Ba1 Pr1 W1 O6",
"formula_reduced": "KBaPrWO6",
"formula_anonymous": "ABCDE6",
"energy": -79.23303396,
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"updated_at": "2021-11-28T01:39:25.705000Z",
"spacegroup": 216
},
{
"id": "mp-850231",
"created_at": "2022-09-04T14:48:19.143800Z",
"structure_string": "Li2 Ti1 Fe3 O8\n1.0\n5.984573 -0.001086 -0.000557\n2.991346 5.184310 0.000238\n2.991518 1.728228 4.887851\nLi Ti Fe O\n2 1 3 8\ndirect\n0.125578 0.125605 0.125584 Li\n0.874426 0.874424 0.874395 Li\n0.500007 0.500010 0.499994 Ti\n0.000135 0.499926 0.499892 Fe\n0.499917 0.999943 0.500182 Fe\n0.499916 0.500001 0.000023 Fe\n0.263001 0.262924 0.262899 O\n0.265640 0.265724 0.714274 O\n0.265630 0.714296 0.265701 O\n0.714296 0.265614 0.265602 O\n0.285704 0.734410 0.734384 O\n0.734375 0.285729 0.734280 O\n0.734366 0.734300 0.285708 O\n0.737009 0.737093 0.737082 O\n",
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"elements": [
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"volume": 151.6690619414021,
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"formula_full": "Li2 Ti1 Fe3 O8",
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{
"id": "mp-696076",
"created_at": "2022-09-04T14:48:19.144667Z",
"structure_string": "Sr8 Al16 S32\n1.0\n0.000000 10.317986 10.611727\n6.113846 0.000000 10.611727\n6.113846 10.317986 0.000000\nSr Al S\n8 16 32\ndirect\n0.876222 0.873383 0.377977 Sr\n0.379522 0.374580 0.875070 Sr\n0.128430 0.124051 0.626407 Sr\n0.621423 0.622276 0.125788 Sr\n0.621538 0.626799 0.630240 Sr\n0.376447 0.371566 0.377937 Sr\n0.125138 0.121183 0.127832 Sr\n0.871104 0.879109 0.879056 Sr\n0.892344 0.605724 0.131122 Al\n0.869725 0.134379 0.607407 Al\n0.137118 0.864430 0.886025 Al\n0.603633 0.893840 0.866122 Al\n0.104257 0.394316 0.865791 Al\n0.131404 0.867881 0.389986 Al\n0.862087 0.138201 0.112852 Al\n0.386779 0.112523 0.135984 Al\n0.029823 0.472560 0.365881 Al\n0.631724 0.366841 0.471631 Al\n0.365997 0.633479 0.033147 Al\n0.467634 0.028755 0.636072 Al\n0.969429 0.533663 0.632863 Al\n0.358294 0.638743 0.533181 Al\n0.639457 0.357870 0.968085 Al\n0.529133 0.966876 0.367586 Al\n0.308642 0.194569 0.836464 S\n0.155407 0.839797 0.192388 S\n0.838876 0.164074 0.309866 S\n0.186771 0.310291 0.163900 S\n0.684910 0.810340 0.166194 S\n0.844974 0.159286 0.805316 S\n0.157914 0.843201 0.687990 S\n0.806953 0.693283 0.838120 S\n0.913028 0.923549 0.583375 S\n0.075456 0.581978 0.923340 S\n0.584861 0.074847 0.916952 S\n0.924342 0.913599 0.076707 S\n0.078363 0.083987 0.418115 S\n0.922501 0.413597 0.078976 S\n0.419455 0.915471 0.083535 S\n0.076490 0.084459 0.924742 S\n0.414660 0.418917 0.585025 S\n0.076333 0.581461 0.421745 S\n0.584665 0.078158 0.413282 S\n0.420742 0.414218 0.078435 S\n0.583142 0.578989 0.413630 S\n0.924550 0.416957 0.576582 S\n0.417434 0.922019 0.578014 S\n0.579251 0.581272 0.924511 S\n0.641036 0.856960 0.661920 S\n0.341042 0.663797 0.849590 S\n0.664305 0.335869 0.640177 S\n0.851222 0.643276 0.342090 S\n0.353929 0.147974 0.333496 S\n0.658980 0.340811 0.148755 S\n0.336454 0.666196 0.353508 S\n0.146254 0.359084 0.663025 S\n",
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{
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"created_at": "2022-09-04T14:48:19.146792Z",
"structure_string": "Ba8 Nb4 V4 O24\n1.0\n8.249945 0.004188 -0.011531\n4.115041 -8.171927 4.120480\n0.011564 0.003592 -8.245345\nBa Nb V O\n8 4 4 24\ndirect\n0.376093 0.749534 0.124283 Ba\n0.125831 0.249513 0.875571 Ba\n0.874557 0.749566 0.625439 Ba\n0.624636 0.249623 0.374101 Ba\n0.625555 0.250466 0.874271 Ba\n0.373856 0.750507 0.624335 Ba\n0.123794 0.250450 0.376021 Ba\n0.875647 0.750398 0.126016 Ba\n0.000005 0.999989 0.499999 Nb\n0.749986 0.500016 0.250007 Nb\n0.500005 0.999993 0.999994 Nb\n0.250001 0.500000 0.750006 Nb\n0.500021 0.999957 0.499972 V\n0.250173 0.499659 0.249819 V\n0.749994 0.500017 0.750007 V\n0.999941 0.000112 0.000053 V\n0.000459 0.999827 0.252826 O\n0.750377 0.500151 0.004239 O\n0.500278 0.000134 0.752854 O\n0.249445 0.499776 0.504064 O\n0.875112 0.249798 0.624940 O\n0.625139 0.749827 0.374956 O\n0.375122 0.249698 0.124839 O\n0.125261 0.749620 0.874844 O\n0.754636 0.000027 0.500383 O\n0.503316 0.499913 0.249261 O\n0.254528 0.999861 0.000304 O\n0.003161 0.500036 0.750456 O\n0.999666 0.999949 0.747078 O\n0.749379 0.500321 0.495985 O\n0.499583 0.000174 0.247295 O\n0.250802 0.499734 0.995693 O\n0.124995 0.750073 0.375043 O\n0.874771 0.250322 0.125100 O\n0.624741 0.750466 0.875193 O\n0.374816 0.250255 0.625094 O\n0.245299 0.000116 0.499692 O\n0.996776 0.499893 0.250648 O\n0.745518 0.000016 0.999631 O\n0.496728 0.500214 0.749686 O\n",
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{
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"structure_string": "Y1 Zn1 Pd2\n1.0\n-4.954267 5.934853 8.380748\n4.954267 -5.934853 8.380748\n4.954267 5.934853 -8.380748\nY Zn Pd\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Zn\n0.000000 0.256463 0.256463 Pd\n0.000000 0.743537 0.743537 Pd\n",
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{
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"structure_string": "Li24 Mn11 Cr1 O36\n1.0\n4.323153 7.508699 0.000000\n-4.323153 7.508699 0.000000\n0.000000 3.384480 9.587163\nLi Mn Cr O\n24 11 1 36\ndirect\n0.171275 0.162870 0.250560 Li\n0.333215 0.999708 0.000437 Li\n0.170176 0.161700 0.749636 Li\n0.495940 0.838836 0.749909 Li\n0.500130 0.166643 0.749831 Li\n0.333446 0.999852 0.499963 Li\n0.495238 0.836561 0.248929 Li\n0.499714 0.166425 0.250156 Li\n0.833575 0.500286 0.749844 Li\n0.833357 0.499870 0.250169 Li\n0.838300 0.829824 0.250364 Li\n0.000292 0.666785 0.999563 Li\n0.837130 0.828725 0.749440 Li\n0.163439 0.504762 0.751071 Li\n0.166668 0.833006 0.750096 Li\n0.000148 0.666554 0.500037 Li\n0.161164 0.504060 0.250091 Li\n0.166994 0.833332 0.249904 Li\n0.504642 0.496919 0.251028 Li\n0.667586 0.332414 0.000000 Li\n0.503081 0.495358 0.748972 Li\n0.829801 0.171050 0.750386 Li\n0.666827 0.333173 0.500000 Li\n0.828950 0.170199 0.249614 Li\n0.667036 0.667395 0.001091 Mn\n0.667026 0.999698 0.000088 Mn\n0.666199 0.667103 0.500000 Mn\n0.666939 0.999747 0.499987 Mn\n0.000302 0.332974 0.999912 Mn\n0.999597 0.000403 0.000000 Mn\n0.000253 0.333061 0.500013 Mn\n0.999548 0.000452 0.500000 Mn\n0.332605 0.332964 0.998909 Mn\n0.332897 0.333801 0.500000 Mn\n0.333525 0.666475 0.500000 Mn\n0.337087 0.662913 0.000000 Cr\n0.427192 0.093328 0.114025 O\n0.571496 0.598747 0.887946 O\n0.426901 0.093665 0.614052 O\n0.596379 0.906192 0.887848 O\n0.572937 0.596218 0.388068 O\n0.596316 0.906218 0.387967 O\n0.738020 0.760428 0.112061 O\n0.760110 0.426694 0.114031 O\n0.759839 0.070973 0.112119 O\n0.736928 0.760517 0.612217 O\n0.906672 0.572808 0.885975 O\n0.906086 0.929794 0.887918 O\n0.760215 0.427010 0.614126 O\n0.760329 0.070424 0.612130 O\n0.929027 0.240161 0.887881 O\n0.906335 0.573099 0.385948 O\n0.906082 0.929692 0.387943 O\n0.929576 0.239671 0.387870 O\n0.070206 0.093914 0.112082 O\n0.093808 0.403621 0.112152 O\n0.093592 0.761511 0.114213 O\n0.070308 0.093918 0.612057 O\n0.239572 0.261980 0.887939 O\n0.238489 0.906408 0.885787 O\n0.093782 0.403684 0.612033 O\n0.093526 0.760449 0.613886 O\n0.262685 0.570168 0.886579 O\n0.239483 0.263072 0.387783 O\n0.239551 0.906474 0.386114 O\n0.262967 0.572906 0.387808 O\n0.401253 0.428504 0.112054 O\n0.429832 0.737315 0.113421 O\n0.403782 0.427063 0.611932 O\n0.573306 0.239890 0.885969 O\n0.427094 0.737033 0.612192 O\n0.572990 0.239785 0.385874 O\n",
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],
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"formula_full": "Li24 Mn11 Cr1 O36",
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},
{
"id": "mp-1177063",
"created_at": "2022-09-04T14:48:19.189429Z",
"structure_string": "Li9 Cr12 Ni7 O48\n1.0\n5.070854 0.000000 0.000000\n0.003962 10.246640 0.000000\n0.059695 0.055107 17.347133\nLi Cr Ni O\n9 12 7 48\ndirect\n0.094591 0.249596 0.248580 Li\n0.245457 0.421099 0.972005 Li\n0.249380 0.578786 0.474934 Li\n0.249384 0.921320 0.475214 Li\n0.254560 0.251099 0.802640 Li\n0.748126 0.751017 0.193674 Li\n0.753865 0.921718 0.027962 Li\n0.759788 0.250924 0.698142 Li\n0.905175 0.749857 0.748177 Li\n0.226634 0.749180 0.943730 Cr\n0.226767 0.028962 0.654439 Cr\n0.226454 0.470998 0.654151 Cr\n0.279777 0.527557 0.153834 Cr\n0.276926 0.972293 0.156560 Cr\n0.280626 0.250205 0.444595 Cr\n0.720108 0.750015 0.557275 Cr\n0.723197 0.473281 0.844258 Cr\n0.720169 0.028192 0.846061 Cr\n0.771063 0.530020 0.343347 Cr\n0.771335 0.970710 0.344106 Cr\n0.773561 0.248918 0.056136 Cr\n0.256820 0.756041 0.309300 Ni\n0.245098 0.069447 0.975407 Ni\n0.406681 0.749738 0.750632 Ni\n0.591912 0.250062 0.247671 Ni\n0.754116 0.069766 0.526855 Ni\n0.753529 0.430479 0.526597 Ni\n0.754575 0.569487 0.024745 Ni\n0.049956 0.243149 0.001202 O\n0.049896 0.611443 0.365964 O\n0.050625 0.890427 0.368038 O\n0.102016 0.624188 0.208581 O\n0.096162 0.872668 0.212017 O\n0.096290 0.121116 0.465753 O\n0.095972 0.379040 0.465630 O\n0.095757 0.005111 0.078012 O\n0.091922 0.496883 0.077032 O\n0.167037 0.748458 0.848631 O\n0.167659 0.611509 0.701274 O\n0.167747 0.888071 0.701724 O\n0.345941 0.111363 0.203797 O\n0.346689 0.388548 0.201584 O\n0.353120 0.250340 0.350856 O\n0.412941 0.499626 0.576311 O\n0.413541 0.000873 0.576651 O\n0.397533 0.883046 0.965650 O\n0.417868 0.623435 0.965963 O\n0.396913 0.125789 0.709666 O\n0.398946 0.373613 0.708807 O\n0.442893 0.108374 0.874467 O\n0.452765 0.393203 0.870073 O\n0.456793 0.750135 0.500743 O\n0.558987 0.250079 0.502184 O\n0.557601 0.607264 0.125940 O\n0.548090 0.895034 0.130330 O\n0.574413 0.625691 0.292002 O\n0.574904 0.874676 0.293096 O\n0.582201 0.123422 0.033977 O\n0.602710 0.382725 0.034235 O\n0.604665 0.005267 0.424116 O\n0.604808 0.495397 0.423799 O\n0.643907 0.750294 0.651330 O\n0.652660 0.612055 0.795821 O\n0.652190 0.889606 0.798452 O\n0.831303 0.109344 0.295994 O\n0.831090 0.390960 0.295673 O\n0.834254 0.248186 0.151222 O\n0.904394 0.505928 0.922976 O\n0.908708 0.997137 0.922890 O\n0.903617 0.618522 0.536254 O\n0.903557 0.881585 0.536172 O\n0.893099 0.125393 0.790486 O\n0.906228 0.377142 0.790211 O\n0.944866 0.106243 0.627410 O\n0.944673 0.393515 0.627174 O\n0.950418 0.743359 0.998801 O\n",
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{
"id": "mp-976075",
"created_at": "2022-09-04T14:48:19.192784Z",
"structure_string": "Li3 Ca1\n1.0\n-2.297132 2.297132 4.939012\n2.297132 -2.297132 4.939012\n2.297132 2.297132 -4.939012\nLi Ca\n3 1\ndirect\n0.750000 0.250000 0.500000 Li\n0.250000 0.750000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Ca\n",
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{
"id": "mp-25274",
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"structure_string": "Mo3 O8\n1.0\n5.164947 -3.082139 0.000000\n5.164947 3.082139 0.000000\n3.325706 0.000000 5.011580\nMo O\n3 8\ndirect\n0.500000 0.000000 0.000000 Mo\n0.000000 0.000000 0.500000 Mo\n0.000000 0.500000 0.000000 Mo\n0.195079 0.753932 0.753932 O\n0.246068 0.246068 0.804921 O\n0.753932 0.753932 0.195079 O\n0.804921 0.246068 0.246068 O\n0.246068 0.804921 0.246068 O\n0.753932 0.195079 0.753932 O\n0.242129 0.242129 0.242129 O\n0.757871 0.757871 0.757871 O\n",
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]
}