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{
"id": "mp-1183621",
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{
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{
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"structure_string": "Tm2 Ni2 Ge4\n1.0\n2.013321 -8.327370 0.000000\n2.013321 8.327370 0.000000\n0.000000 0.000000 4.171721\nTm Ni Ge\n2 2 4\ndirect\n0.892063 0.107937 0.250000 Tm\n0.107937 0.892063 0.750000 Tm\n0.677251 0.322749 0.250000 Ni\n0.322749 0.677251 0.750000 Ni\n0.540527 0.459473 0.250000 Ge\n0.459473 0.540527 0.750000 Ge\n0.253077 0.746923 0.250000 Ge\n0.746923 0.253077 0.750000 Ge\n",
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"spacegroup": 63
},
{
"id": "mp-1268190",
"created_at": "2022-09-04T14:41:30.130702Z",
"structure_string": "Na1 Si6\n1.0\n7.127624 0.000000 0.000000\n-3.563812 6.172703 0.000000\n0.000000 0.000000 2.500317\nNa Si\n1 6\ndirect\n0.000000 0.000000 0.500000 Na\n0.147108 0.708481 0.000000 Si\n0.291519 0.438627 0.000000 Si\n0.561373 0.852892 0.000000 Si\n0.852892 0.291519 0.000000 Si\n0.708481 0.561373 0.000000 Si\n0.438627 0.147108 0.000000 Si\n",
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{
"id": "mp-1187534",
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"structure_string": "Te2 Pb6\n1.0\n3.533654 -6.120467 0.000000\n3.533654 6.120467 0.000000\n0.000000 0.000000 5.963237\nTe Pb\n2 6\ndirect\n0.333333 0.666667 0.750000 Te\n0.666667 0.333333 0.250000 Te\n0.167412 0.334824 0.250000 Pb\n0.665176 0.832588 0.250000 Pb\n0.167412 0.832588 0.250000 Pb\n0.832588 0.665176 0.750000 Pb\n0.334824 0.167412 0.750000 Pb\n0.832588 0.167412 0.750000 Pb\n",
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"formula_full": "Te2 Pb6",
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{
"id": "mp-1212860",
"created_at": "2022-09-04T14:41:29.868557Z",
"structure_string": "Dy2 Zr2 F14\n1.0\n0.000000 -5.726337 0.000000\n-5.975351 0.000000 1.339351\n-0.079908 0.000000 -8.322110\nDy Zr F\n2 2 14\ndirect\n0.697388 0.654742 0.683661 Dy\n0.197388 0.345258 0.316339 Dy\n0.707210 0.811516 0.223688 Zr\n0.207210 0.188484 0.776312 Zr\n0.891019 0.455524 0.477901 F\n0.391019 0.544476 0.522099 F\n0.427804 0.924454 0.768329 F\n0.927804 0.075546 0.231671 F\n0.944729 0.957030 0.759180 F\n0.444729 0.042970 0.240820 F\n0.993407 0.457379 0.786631 F\n0.493407 0.542621 0.213369 F\n0.702361 0.754056 0.974242 F\n0.202361 0.245944 0.025758 F\n0.709375 0.859701 0.473794 F\n0.209375 0.140299 0.526206 F\n0.503068 0.379489 0.781441 F\n0.003068 0.620511 0.218559 F\n",
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"formula_full": "Dy2 Zr2 F14",
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{
"id": "mp-1239087",
"created_at": "2022-09-04T14:41:29.870200Z",
"structure_string": "Tb4 Si4 Rh4\n1.0\n4.034097 0.000000 0.000000\n0.000000 5.337442 0.000000\n0.000000 0.000000 10.282979\nTb Si Rh\n4 4 4\ndirect\n0.250000 0.752145 0.462309 Tb\n0.250000 0.252145 0.037691 Tb\n0.750000 0.247855 0.537691 Tb\n0.750000 0.747855 0.962309 Tb\n0.250000 0.996929 0.744558 Si\n0.250000 0.496929 0.755442 Si\n0.750000 0.003071 0.255442 Si\n0.750000 0.503071 0.244558 Si\n0.250000 0.262523 0.323043 Rh\n0.250000 0.762523 0.176957 Rh\n0.750000 0.737477 0.676957 Rh\n0.750000 0.237477 0.823043 Rh\n",
"nsites": 12,
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"elements": [
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"Rh"
],
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"formula_full": "Tb4 Si4 Rh4",
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},
{
"id": "mp-568259",
"created_at": "2022-09-04T14:41:29.873611Z",
"structure_string": "Ta4 Si8 P4 H72 C24 N8 Cl24\n1.0\n12.879334 0.000000 0.000000\n0.000000 9.580959 0.000000\n0.000000 3.977494 17.488314\nTa Si P H C N Cl\n4 8 4 72 24 8 24\ndirect\n0.426738 0.491887 0.897320 Ta\n0.573262 0.508113 0.102680 Ta\n0.926738 0.508113 0.602680 Ta\n0.073262 0.491887 0.397320 Ta\n0.088660 0.714829 0.132120 Si\n0.411340 0.714829 0.632120 Si\n0.243946 0.978629 0.129196 Si\n0.756054 0.021371 0.870804 Si\n0.743946 0.021371 0.370804 Si\n0.256054 0.978629 0.629196 Si\n0.911340 0.285171 0.867880 Si\n0.588660 0.285171 0.367880 Si\n0.807461 0.240522 0.726302 P\n0.692539 0.240522 0.226302 P\n0.192539 0.759478 0.273698 P\n0.307461 0.759478 0.773698 P\n0.832387 0.790547 0.934435 H\n0.603582 0.001838 0.785309 H\n0.810349 0.271985 0.988363 H\n0.433990 0.466384 0.712729 H\n0.889970 0.116342 0.998676 H\n0.397388 0.280841 0.377613 H\n0.361248 0.159908 0.150921 H\n0.913885 0.878398 0.858312 H\n0.287356 0.937353 0.998345 H\n0.667613 0.790547 0.434435 H\n0.110030 0.883658 0.001324 H\n0.413885 0.121602 0.641688 H\n0.086115 0.121602 0.141688 H\n0.916066 0.930348 0.947573 H\n0.586115 0.878398 0.358312 H\n0.312664 0.483343 0.663767 H\n0.053843 0.715820 0.999788 H\n0.946157 0.284180 0.000212 H\n0.436351 0.268543 0.284541 H\n0.389970 0.883658 0.501324 H\n0.066010 0.466384 0.212729 H\n0.056846 0.114875 0.861351 H\n0.209913 0.101563 0.736630 H\n0.396418 0.998162 0.214691 H\n0.128003 0.840482 0.569707 H\n0.871997 0.159518 0.430293 H\n0.687336 0.516657 0.336233 H\n0.943154 0.885125 0.138649 H\n0.070817 0.472450 0.112967 H\n0.689651 0.271985 0.488363 H\n0.371997 0.840482 0.069707 H\n0.063649 0.268543 0.784541 H\n0.933990 0.533616 0.787271 H\n0.553843 0.284180 0.500212 H\n0.416066 0.069652 0.552427 H\n0.929183 0.527550 0.887033 H\n0.787356 0.062647 0.501655 H\n0.566010 0.533616 0.287271 H\n0.897388 0.719159 0.122387 H\n0.610030 0.116342 0.498676 H\n0.861248 0.840092 0.349079 H\n0.709913 0.898437 0.763370 H\n0.602612 0.719159 0.622387 H\n0.583934 0.930348 0.447573 H\n0.812664 0.516657 0.836233 H\n0.189651 0.728015 0.011637 H\n0.712644 0.062647 0.001655 H\n0.385977 0.028408 0.037390 H\n0.563649 0.731457 0.715459 H\n0.570817 0.527550 0.387033 H\n0.083934 0.069652 0.052427 H\n0.138752 0.159908 0.650921 H\n0.614023 0.971592 0.962610 H\n0.187336 0.483343 0.163767 H\n0.446157 0.715820 0.499788 H\n0.628003 0.159518 0.930293 H\n0.443154 0.114875 0.361351 H\n0.556846 0.885125 0.638649 H\n0.290087 0.101563 0.236630 H\n0.790087 0.898437 0.263370 H\n0.212644 0.937353 0.498345 H\n0.167613 0.209453 0.065565 H\n0.103582 0.998162 0.714691 H\n0.885977 0.971592 0.462610 H\n0.936351 0.731457 0.215459 H\n0.429183 0.472450 0.612967 H\n0.638752 0.840092 0.849079 H\n0.310349 0.728015 0.511637 H\n0.102612 0.280841 0.877613 H\n0.114023 0.028408 0.537390 H\n0.896418 0.001838 0.285309 H\n0.332387 0.209453 0.565565 H\n0.105432 0.515849 0.159285 C\n0.045578 0.231454 0.845615 C\n0.328787 0.941066 0.051203 C\n0.829905 0.935428 0.309351 C\n0.394568 0.515849 0.659285 C\n0.170095 0.064572 0.690649 C\n0.670095 0.935428 0.809351 C\n0.385304 0.768752 0.526768 C\n0.865524 0.894792 0.906183 C\n0.605432 0.484151 0.340715 C\n0.634476 0.894792 0.406183 C\n0.614696 0.231248 0.473232 C\n0.885304 0.231248 0.973232 C\n0.171213 0.941066 0.551203 C\n0.894568 0.484151 0.840715 C\n0.329905 0.064572 0.190649 C\n0.365524 0.105208 0.593817 C\n0.954422 0.768546 0.154385 C\n0.545578 0.768546 0.654385 C\n0.671213 0.058934 0.948797 C\n0.454422 0.231454 0.345615 C\n0.828787 0.058934 0.448797 C\n0.134476 0.105208 0.093817 C\n0.114696 0.768752 0.026768 C\n0.682157 0.189881 0.318126 N\n0.626902 0.375021 0.185396 N\n0.373098 0.624979 0.814604 N\n0.182157 0.810119 0.181874 N\n0.873098 0.375021 0.685396 N\n0.317843 0.810119 0.681874 N\n0.126902 0.624979 0.314604 N\n0.817843 0.189881 0.818126 N\n0.894364 0.726537 0.636348 Cl\n0.514861 0.328686 0.031334 Cl\n0.014861 0.671314 0.468666 Cl\n0.153884 0.922830 0.323856 Cl\n0.985139 0.328686 0.531334 Cl\n0.774563 0.538011 0.527684 Cl\n0.846116 0.077170 0.676144 Cl\n0.097985 0.510585 0.648511 Cl\n0.725437 0.538011 0.027684 Cl\n0.343807 0.723677 0.302870 Cl\n0.156193 0.723677 0.802870 Cl\n0.394364 0.273463 0.863652 Cl\n0.653884 0.077170 0.176144 Cl\n0.225437 0.461989 0.472316 Cl\n0.843807 0.276323 0.197130 Cl\n0.485139 0.671314 0.968666 Cl\n0.274563 0.461989 0.972316 Cl\n0.597985 0.489415 0.851489 Cl\n0.346116 0.922830 0.823856 Cl\n0.402015 0.510585 0.148511 Cl\n0.656193 0.276323 0.697130 Cl\n0.105636 0.273463 0.363652 Cl\n0.605636 0.726537 0.136348 Cl\n0.902015 0.489415 0.351489 Cl\n",
"nsites": 144,
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"formula_full": "Ta4 Si8 P4 H72 C24 N8 Cl24",
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{
"id": "mp-1233859",
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"structure_string": "Ca1 Cr6 O4 F4\n1.0\n5.733159 0.066305 0.650690\n0.060796 6.637397 0.005848\n-2.061291 -0.028746 5.245259\nCa Cr O F\n1 6 4 4\ndirect\n0.002669 0.372558 0.775776 Ca\n0.002852 0.622440 0.348532 Cr\n0.996805 0.972136 0.029010 Cr\n0.477962 0.116709 0.782594 Cr\n0.501714 0.620787 0.757419 Cr\n0.487787 0.367779 0.293337 Cr\n0.518930 0.872223 0.262133 Cr\n0.311883 0.374044 0.580692 O\n0.660688 0.862721 0.967205 O\n0.309103 0.133692 0.063465 O\n0.682676 0.605643 0.480507 O\n0.258179 0.610209 0.988094 F\n0.281073 0.879614 0.477609 F\n0.736632 0.131505 0.575949 F\n0.750216 0.377941 0.058154 F\n",
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},
{
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"created_at": "2022-09-04T14:41:29.904736Z",
"structure_string": "K4 Mn4 Br12\n1.0\n4.099052 0.000000 0.000000\n0.000000 9.462285 0.000000\n0.000000 0.000000 15.448213\nK Mn Br\n4 4 12\ndirect\n0.750000 0.068723 0.677004 K\n0.250000 0.931277 0.322996 K\n0.750000 0.568723 0.822996 K\n0.250000 0.431277 0.177004 K\n0.250000 0.665305 0.553615 Mn\n0.750000 0.334695 0.446385 Mn\n0.250000 0.165305 0.946385 Mn\n0.750000 0.834695 0.053615 Mn\n0.250000 0.782947 0.704328 Br\n0.750000 0.217053 0.295672 Br\n0.250000 0.282947 0.795672 Br\n0.750000 0.717053 0.204328 Br\n0.750000 0.826165 0.491915 Br\n0.250000 0.173835 0.508085 Br\n0.750000 0.326165 0.008085 Br\n0.250000 0.673835 0.991915 Br\n0.250000 0.518972 0.400447 Br\n0.750000 0.481028 0.599553 Br\n0.250000 0.018972 0.099553 Br\n0.750000 0.981028 0.900447 Br\n",
"nsites": 20,
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],
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"density": 3.6997340647108334,
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"formula_full": "K4 Mn4 Br12",
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},
{
"id": "mp-1233999",
"created_at": "2022-09-04T14:41:30.007744Z",
"structure_string": "Mg1 Ag20 Bi4 O16\n1.0\n6.101148 -0.173226 0.159909\n-0.275512 8.993821 -0.408696\n0.681218 -0.561757 13.411989\nMg Ag Bi O\n1 20 4 16\ndirect\n0.730120 0.540334 0.464318 Mg\n0.222330 0.759567 0.115493 Ag\n0.782622 0.747085 0.650992 Ag\n0.990551 0.511142 0.998650 Ag\n0.476687 0.981821 0.495707 Ag\n0.079707 0.110389 0.673326 Ag\n0.495414 0.633963 0.853542 Ag\n0.899654 0.881867 0.327930 Ag\n0.473305 0.369859 0.127226 Ag\n0.493233 0.006872 0.244879 Ag\n0.896284 0.527594 0.233458 Ag\n0.500825 0.989962 0.756304 Ag\n0.062289 0.490541 0.761625 Ag\n0.497594 0.010656 0.002596 Ag\n0.114119 0.472844 0.517322 Ag\n0.272009 0.266106 0.880435 Ag\n0.277621 0.740403 0.635294 Ag\n0.715632 0.756189 0.116812 Ag\n0.790380 0.221095 0.378467 Ag\n0.761980 0.261921 0.878894 Ag\n0.275565 0.231231 0.377636 Ag\n0.562116 0.343574 0.637771 Bi\n0.997399 0.876247 0.884049 Bi\n0.358372 0.641215 0.337108 Bi\n0.997398 0.146408 0.117067 Bi\n0.071380 0.393036 0.120866 O\n0.335467 0.875029 0.363552 O\n0.910435 0.634292 0.879816 O\n0.603970 0.100451 0.624294 O\n0.037070 0.884918 0.712251 O\n0.540180 0.389586 0.810771 O\n0.997856 0.144165 0.945390 O\n0.542030 0.604145 0.584266 O\n0.987562 0.886852 0.059643 O\n0.539076 0.349313 0.455008 O\n0.636692 0.150224 0.126940 O\n0.719756 0.663516 0.351947 O\n0.357649 0.864180 0.882790 O\n0.206896 0.331331 0.648226 O\n0.034161 0.102957 0.288160 O\n0.444114 0.621405 0.173972 O\n",
"nsites": 41,
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"elements": [
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"Bi",
"O"
],
"chemical_system": "Ag-Bi-Mg-O",
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"density_atomic": 0.055934244273601746,
"volume": 733.0035568094734,
"volume_molar": 10.76646486996904,
"formula_full": "Mg1 Ag20 Bi4 O16",
"formula_reduced": "MgAg20(BiO4)4",
"formula_anonymous": "AB4C16D20",
"energy": -180.32505409,
"energy_per_atom": -4.39817205097561,
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"spacegroup": 1
},
{
"id": "mp-698723",
"created_at": "2022-09-04T14:41:29.912918Z",
"structure_string": "Ca6 Nd6 Sc1 Mn11 O36\n1.0\n5.460320 0.000000 0.000000\n0.001273 5.515660 0.000000\n0.027918 0.005095 23.167519\nCa Nd Sc Mn O\n6 6 1 11 36\ndirect\n0.989551 0.959011 0.255894 Ca\n0.510038 0.458357 0.583993 Ca\n0.508721 0.457959 0.254793 Ca\n0.489928 0.540757 0.744298 Ca\n0.009690 0.041683 0.745076 Ca\n0.009672 0.041484 0.416109 Ca\n0.986717 0.962320 0.910608 Nd\n0.991380 0.958830 0.582941 Nd\n0.507333 0.459629 0.910857 Nd\n0.491022 0.541321 0.416883 Nd\n0.492491 0.540860 0.089012 Nd\n0.013506 0.038272 0.089625 Nd\n0.999889 0.500061 0.999980 Sc\n0.002247 0.501074 0.827751 Mn\n0.999210 0.498424 0.500229 Mn\n0.997548 0.498775 0.172324 Mn\n0.496748 0.999860 0.827655 Mn\n0.499210 0.002159 0.499744 Mn\n0.504541 0.999207 0.172287 Mn\n0.500747 0.000377 0.999865 Mn\n0.500201 0.999980 0.665858 Mn\n0.499312 0.001594 0.334147 Mn\n0.001931 0.498963 0.665718 Mn\n0.998109 0.499451 0.334221 Mn\n0.914342 0.476135 0.748257 O\n0.921177 0.482676 0.087843 O\n0.921283 0.481383 0.416947 O\n0.778489 0.220659 0.846595 O\n0.786416 0.213902 0.651375 O\n0.783184 0.215857 0.514000 O\n0.775622 0.205513 0.983140 O\n0.794173 0.204432 0.182119 O\n0.783268 0.216700 0.320858 O\n0.702588 0.721977 0.983711 O\n0.720100 0.720539 0.846807 O\n0.715198 0.715978 0.514330 O\n0.719537 0.718475 0.649725 O\n0.709747 0.712501 0.322001 O\n0.707739 0.705453 0.181431 O\n0.584479 0.973965 0.746764 O\n0.581292 0.981817 0.417598 O\n0.583953 0.983055 0.086017 O\n0.416336 0.017332 0.914052 O\n0.420750 0.019354 0.582334 O\n0.414150 0.023703 0.253215 O\n0.291699 0.293951 0.818485 O\n0.284897 0.283191 0.679193 O\n0.283477 0.283498 0.485782 O\n0.285261 0.286321 0.348607 O\n0.297194 0.278232 0.016411 O\n0.281590 0.280239 0.153472 O\n0.211178 0.787859 0.677901 O\n0.207178 0.793812 0.818114 O\n0.224126 0.794920 0.016925 O\n0.221988 0.779595 0.153326 O\n0.215722 0.784275 0.485618 O\n0.218622 0.781295 0.350176 O\n0.078793 0.516929 0.912277 O\n0.080380 0.517479 0.582941 O\n0.084332 0.526590 0.251781 O\n",
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],
"chemical_system": "Ca-Mn-Nd-O-Sc",
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"volume": 697.7423927780795,
"volume_molar": 7.003171505881338,
"formula_full": "Ca6 Nd6 Sc1 Mn11 O36",
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}
]
}