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{
"id": "mp-1234188",
"created_at": "2022-09-04T14:45:13.729208Z",
"structure_string": "Rb2 Mg1 Cu4 H5 S4 O20\n1.0\n9.319915 -0.239640 5.993528\n4.114413 5.022501 0.404785\n-1.681585 0.296859 8.386018\nRb Mg Cu H S O\n2 1 4 5 4 20\ndirect\n0.997570 0.504065 0.486852 Rb\n0.522071 0.361292 0.505040 Rb\n0.382817 0.947223 0.558157 Mg\n0.240009 0.998317 0.002033 Cu\n0.245925 0.492656 0.006581 Cu\n0.783062 0.979877 0.967446 Cu\n0.763065 0.490889 0.023589 Cu\n0.053938 0.439551 0.972961 H\n0.306190 0.702088 0.177083 H\n0.537488 0.458841 0.979386 H\n0.709783 0.326020 0.804372 H\n0.825799 0.730724 0.163045 H\n0.432703 0.079046 0.257513 S\n0.090639 0.940816 0.735000 S\n0.927382 0.067678 0.272257 S\n0.563174 0.904063 0.721187 S\n0.037001 0.148516 0.224234 O\n0.027356 0.776160 0.218033 O\n0.330614 0.136200 0.170730 O\n0.324818 0.231299 0.452772 O\n0.173267 0.315449 0.935522 O\n0.348017 0.648217 0.049378 O\n0.230859 0.862671 0.557987 O\n0.542672 0.149857 0.184017 O\n0.163998 0.825044 0.851359 O\n0.479711 0.179560 0.809412 O\n0.524201 0.798477 0.258714 O\n0.821623 0.172899 0.182384 O\n0.439903 0.842280 0.762185 O\n0.828110 0.167660 0.464666 O\n0.664176 0.342327 0.930223 O\n0.853760 0.670518 0.040225 O\n0.621009 0.861870 0.526661 O\n0.688813 0.731896 0.770110 O\n0.982197 0.228745 0.796751 O\n0.999081 0.846581 0.717288 O\n",
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"formula_full": "Rb2 Mg1 Cu4 H5 S4 O20",
"formula_reduced": "Rb2MgCu4H5(SO5)4",
"formula_anonymous": "AB2C4D4E5F20",
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"spacegroup": 1
},
{
"id": "mp-24705",
"created_at": "2022-09-04T14:46:23.688624Z",
"structure_string": "Sr1 Ca1 B5 H2 Cl1 O10\n1.0\n6.424534 0.000000 0.000000\n3.201779 5.748892 0.000000\n3.203970 0.277179 5.911411\nSr Ca B H Cl O\n1 1 5 2 1 10\ndirect\n0.675526 0.376564 0.292742 Sr\n0.564605 0.831712 0.744706 Ca\n0.267375 0.389847 0.168104 B\n0.029225 0.354882 0.619671 B\n0.167331 0.502493 0.831931 B\n0.628885 0.276594 0.779040 B\n0.050443 0.947518 0.738972 B\n0.697800 0.898883 0.247075 H\n0.956734 0.833554 0.272340 H\n0.342804 0.864511 0.203747 Cl\n0.526490 0.335820 0.016720 O\n0.766022 0.926705 0.335844 O\n0.220303 0.386800 0.389693 O\n0.150859 0.105419 0.698084 O\n0.778542 0.410483 0.616813 O\n0.970204 0.515946 0.774622 O\n0.208863 0.721490 0.773214 O\n0.077728 0.462752 0.089235 O\n0.422929 0.313548 0.720791 O\n0.802312 0.020148 0.756755 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "B-Ca-Cl-H-O-Sr",
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"density_atomic": 0.09160370900414799,
"volume": 218.33177081393464,
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"formula_full": "Sr1 Ca1 B5 H2 Cl1 O10",
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"updated_at": "2021-11-28T01:37:32.664000Z",
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},
{
"id": "mp-756057",
"created_at": "2022-09-04T14:45:13.869155Z",
"structure_string": "Li4 V2 Fe2 P4 O16 F4\n1.0\n5.225180 -0.007204 -0.018452\n2.387815 2.454760 6.561311\n-1.381011 -8.192270 6.521885\nLi V Fe P O F\n4 2 2 4 16 4\ndirect\n0.461858 0.620717 0.191886 Li\n0.961874 0.120742 0.691895 Li\n0.538143 0.379285 0.808113 Li\n0.038127 0.879259 0.308104 Li\n0.499995 0.500003 0.499999 V\n0.000006 0.000001 0.999999 V\n0.999991 0.499979 0.000013 Fe\n0.499998 0.000002 0.499998 Fe\n0.998716 0.441032 0.320752 P\n0.498749 0.940937 0.820759 P\n0.001284 0.558969 0.679248 P\n0.501252 0.059063 0.179240 P\n0.745936 0.536848 0.377278 O\n0.246075 0.036895 0.877276 O\n0.254064 0.463153 0.622721 O\n0.753925 0.963107 0.122723 O\n0.645031 0.716033 0.894211 O\n0.144945 0.216052 0.394209 O\n0.354970 0.283968 0.105789 O\n0.855056 0.783949 0.605790 O\n0.862840 0.486715 0.170919 O\n0.362917 0.986761 0.670900 O\n0.137161 0.513286 0.829081 O\n0.637083 0.013240 0.329100 O\n0.796223 0.444890 0.667079 O\n0.296026 0.944970 0.166886 O\n0.203778 0.555111 0.332921 O\n0.703975 0.055032 0.833113 O\n0.834847 0.301065 0.963847 F\n0.334905 0.800834 0.463844 F\n0.165153 0.698936 0.036153 F\n0.665095 0.199167 0.536155 F\n",
"nsites": 32,
"nelements": 6,
"elements": [
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"V",
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],
"chemical_system": "F-Fe-Li-O-P-V",
"density": 3.171988641909832,
"density_atomic": 0.08767284941949426,
"volume": 364.99327000183854,
"volume_molar": 6.868877651261742,
"formula_full": "Li4 V2 Fe2 P4 O16 F4",
"formula_reduced": "Li2VFeP2(O4F)2",
"formula_anonymous": "ABC2D2E2F8",
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"updated_at": "2021-11-28T01:36:59.584000Z",
"spacegroup": 2
},
{
"id": "mp-1194781",
"created_at": "2022-09-04T14:45:13.903267Z",
"structure_string": "B40 H56 C40 S4 O12 F24\n1.0\n20.756265 0.000000 0.000000\n0.000000 8.933016 0.000000\n-2.533672 0.000000 11.598676\nB H C S O F\n40 56 40 4 12 24\ndirect\n0.348797 0.996174 0.809971 B\n0.651203 0.496174 0.690029 B\n0.651203 0.003826 0.190029 B\n0.348797 0.503826 0.309971 B\n0.322290 0.846803 0.711028 B\n0.677710 0.346803 0.788972 B\n0.677710 0.153197 0.288972 B\n0.322290 0.653197 0.211028 B\n0.308950 0.922220 0.569155 B\n0.691050 0.422220 0.930845 B\n0.691050 0.077780 0.430845 B\n0.308950 0.577780 0.069155 B\n0.328243 0.115599 0.580205 B\n0.671757 0.615599 0.919795 B\n0.671757 0.884401 0.419795 B\n0.328243 0.384401 0.080205 B\n0.425407 0.061298 0.787211 B\n0.574593 0.561298 0.712789 B\n0.574593 0.938702 0.212789 B\n0.425407 0.438702 0.287211 B\n0.407020 0.867295 0.777942 B\n0.592980 0.367295 0.722058 B\n0.592980 0.132705 0.222058 B\n0.407020 0.632705 0.277942 B\n0.382796 0.820010 0.627956 B\n0.617204 0.320010 0.872044 B\n0.617204 0.179990 0.372044 B\n0.382796 0.679990 0.127956 B\n0.385926 0.986888 0.547254 B\n0.614074 0.486888 0.952746 B\n0.614074 0.013112 0.452746 B\n0.385926 0.513112 0.047254 B\n0.412827 0.134902 0.645737 B\n0.587173 0.634902 0.854263 B\n0.587173 0.865098 0.354263 B\n0.412827 0.365098 0.145737 B\n0.447182 0.952698 0.675411 B\n0.552818 0.452698 0.824589 B\n0.552818 0.047302 0.324589 B\n0.447182 0.547302 0.175411 B\n0.338415 0.253428 0.756093 H\n0.661585 0.753428 0.743907 H\n0.661585 0.746572 0.243907 H\n0.338415 0.246572 0.256093 H\n0.331608 0.013503 0.897945 H\n0.668392 0.513503 0.602055 H\n0.668392 0.986497 0.102055 H\n0.331608 0.486497 0.397945 H\n0.262904 0.880820 0.498402 H\n0.737096 0.380820 0.001598 H\n0.737096 0.119180 0.501598 H\n0.262904 0.619180 0.998402 H\n0.297552 0.210624 0.522883 H\n0.702448 0.710624 0.977117 H\n0.702448 0.789376 0.477117 H\n0.297552 0.289376 0.022883 H\n0.460269 0.123083 0.865587 H\n0.539731 0.623083 0.634413 H\n0.539731 0.876917 0.134413 H\n0.460269 0.376917 0.365587 H\n0.432467 0.781739 0.850957 H\n0.567533 0.281739 0.649043 H\n0.567533 0.218261 0.149043 H\n0.432467 0.718261 0.350957 H\n0.391460 0.698274 0.592464 H\n0.608540 0.198274 0.907536 H\n0.608540 0.301726 0.407536 H\n0.391460 0.801726 0.092464 H\n0.397022 0.987585 0.453259 H\n0.602978 0.487585 0.046741 H\n0.602978 0.012415 0.546741 H\n0.397022 0.512415 0.953259 H\n0.438911 0.247547 0.626437 H\n0.561089 0.747547 0.873563 H\n0.561089 0.752453 0.373563 H\n0.438911 0.252453 0.126437 H\n0.503645 0.928155 0.673735 H\n0.496355 0.428155 0.826265 H\n0.496355 0.071845 0.326265 H\n0.503645 0.571845 0.173735 H\n0.231440 0.031135 0.866569 H\n0.768560 0.531135 0.633431 H\n0.768560 0.968865 0.133431 H\n0.231440 0.468865 0.366569 H\n0.115114 0.093818 0.864694 H\n0.884886 0.593818 0.635306 H\n0.884886 0.906182 0.135306 H\n0.115114 0.406182 0.364694 H\n0.080709 0.184921 0.501082 H\n0.919291 0.684921 0.998918 H\n0.919291 0.815079 0.498918 H\n0.080709 0.315079 0.001082 H\n0.197260 0.120867 0.501769 H\n0.802740 0.620867 0.998231 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C\n0.179559 0.384045 0.081512 C\n0.020293 0.179674 0.681026 C\n0.979707 0.679674 0.818974 C\n0.979707 0.820326 0.318974 C\n0.020293 0.320326 0.181026 C\n0.158119 0.646406 0.669996 C\n0.841881 0.146406 0.830004 C\n0.841881 0.353594 0.330004 C\n0.158119 0.853594 0.169996 C\n0.247083 0.590797 0.690837 S\n0.752917 0.090797 0.809163 S\n0.752917 0.409203 0.309163 S\n0.247083 0.909203 0.190837 S\n0.279126 0.738826 0.748486 O\n0.720874 0.238826 0.751514 O\n0.720874 0.261174 0.251514 O\n0.279126 0.761174 0.248486 O\n0.257328 0.475369 0.776483 O\n0.742672 0.975369 0.723517 O\n0.742672 0.524631 0.223517 O\n0.257328 0.024631 0.276483 O\n0.260105 0.565007 0.578388 O\n0.739895 0.065007 0.921612 O\n0.739895 0.434993 0.421612 O\n0.260105 0.934993 0.078388 O\n0.999756 0.306073 0.618562 F\n0.000244 0.806073 0.881438 F\n0.000244 0.693927 0.381438 F\n0.999756 0.193927 0.118562 F\n0.008504 0.201008 0.788879 F\n0.991496 0.701008 0.711121 F\n0.991496 0.798992 0.211121 F\n0.008504 0.298992 0.288879 F\n0.979303 0.066426 0.631201 F\n0.020697 0.566426 0.868799 F\n0.020697 0.933574 0.368799 F\n0.979303 0.433574 0.131201 F\n0.121600 0.526505 0.626234 F\n0.878400 0.026505 0.873766 F\n0.878400 0.473495 0.373766 F\n0.121600 0.973495 0.126234 F\n0.144025 0.761441 0.595373 F\n0.855975 0.261441 0.904627 F\n0.855975 0.238559 0.404627 F\n0.144025 0.738559 0.095373 F\n0.143708 0.685508 0.771339 F\n0.856292 0.185509 0.728661 F\n0.856292 0.314492 0.228661 F\n0.143708 0.814492 0.271339 F\n",
"nsites": 176,
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},
{
"id": "mp-1202358",
"created_at": "2022-09-04T14:46:24.051337Z",
"structure_string": "Sr2 Fe2 B2 P4 H4 O20\n1.0\n6.535212 -0.028531 -1.385605\n-2.076866 5.993032 -2.279619\n0.013239 -0.008462 9.392874\nSr Fe B P H O\n2 2 2 4 4 20\ndirect\n0.654741 0.888509 0.265631 Sr\n0.345259 0.111491 0.734369 Sr\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.971045 0.725501 0.753409 B\n0.028955 0.274499 0.246591 B\n0.642867 0.374940 0.167149 P\n0.357133 0.625060 0.832851 P\n0.791824 0.035306 0.676216 P\n0.208176 0.964694 0.323784 P\n0.794565 0.748343 0.916990 H\n0.205435 0.251657 0.083010 H\n0.843686 0.392739 0.588669 H\n0.156314 0.607261 0.411331 H\n0.581032 0.522011 0.307702 O\n0.418968 0.477989 0.692298 O\n0.781753 0.540357 0.114192 O\n0.218247 0.459643 0.885808 O\n0.440414 0.204859 0.036748 O\n0.559586 0.795141 0.963252 O\n0.799140 0.260803 0.235216 O\n0.200860 0.739197 0.764784 O\n0.868947 0.131211 0.564116 O\n0.131053 0.868789 0.435884 O\n0.572005 0.839072 0.590781 O\n0.427995 0.160928 0.409219 O\n0.762854 0.217374 0.816621 O\n0.237146 0.782626 0.183379 O\n0.966400 0.941898 0.747581 O\n0.033600 0.058102 0.252419 O\n0.923894 0.707140 0.895828 O\n0.076106 0.292860 0.104172 O\n0.819268 0.539207 0.604502 O\n0.180732 0.460793 0.395498 O\n",
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},
{
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"id": "mp-1219802",
"created_at": "2022-09-04T14:44:27.705695Z",
"structure_string": "Rb2 Na2 Mg6 Zn4 Si24 O60\n1.0\n5.136605 8.897694 0.000000\n-5.136605 8.897694 0.000000\n0.000000 0.001685 14.564715\nRb Na Mg Zn Si O\n2 2 6 4 24 60\ndirect\n0.000094 0.999906 0.500000 Rb\n0.000023 0.999977 0.000000 Rb\n0.333397 0.333265 0.250004 Na\n0.666735 0.666603 0.749996 Na\n0.333345 0.333749 0.503908 Mg\n0.333326 0.333328 0.996334 Mg\n0.666672 0.666674 0.003666 Mg\n0.666251 0.666655 0.496092 Mg\n0.500343 0.000023 0.500027 Mg\n0.999977 0.499657 0.499973 Mg\n0.500245 0.499755 0.500000 Zn\n0.499669 0.000002 0.000012 Zn\n0.999998 0.500331 0.999988 Zn\n0.500310 0.499690 0.000000 Zn\n0.354479 0.885677 0.358083 Si\n0.885545 0.759836 0.358113 Si\n0.760099 0.353621 0.357942 Si\n0.353768 0.886413 0.142096 Si\n0.886447 0.759810 0.142091 Si\n0.759799 0.353758 0.142058 Si\n0.240190 0.113554 0.857909 Si\n0.646242 0.240201 0.857942 Si\n0.113587 0.646232 0.857904 Si\n0.240164 0.114455 0.641887 Si\n0.646379 0.239901 0.642058 Si\n0.114323 0.645521 0.641917 Si\n0.648285 0.112841 0.141274 Si\n0.112845 0.238849 0.141282 Si\n0.238902 0.648270 0.141291 Si\n0.647705 0.113463 0.358739 Si\n0.113671 0.238697 0.358750 Si\n0.238523 0.648408 0.358702 Si\n0.761303 0.886329 0.641250 Si\n0.351592 0.761477 0.641298 Si\n0.886537 0.352295 0.641261 Si\n0.761151 0.887155 0.858718 Si\n0.351730 0.761098 0.858709 Si\n0.887159 0.351715 0.858726 Si\n0.493904 0.845686 0.424106 O\n0.845542 0.660410 0.424164 O\n0.661154 0.494742 0.423599 O\n0.494972 0.844050 0.076343 O\n0.844094 0.660967 0.076366 O\n0.660917 0.495001 0.076391 O\n0.339033 0.155906 0.923634 O\n0.504999 0.339083 0.923609 O\n0.155950 0.505028 0.923657 O\n0.339590 0.154458 0.575836 O\n0.505258 0.338846 0.576401 O\n0.154314 0.506096 0.575894 O\n0.502169 0.157494 0.079238 O\n0.157487 0.340339 0.079252 O\n0.340402 0.502122 0.079302 O\n0.503183 0.155741 0.421135 O\n0.155699 0.341158 0.421105 O\n0.340228 0.502265 0.420672 O\n0.658842 0.844301 0.578895 O\n0.497735 0.659772 0.579328 O\n0.844259 0.496817 0.578865 O\n0.659661 0.842513 0.920748 O\n0.497878 0.659598 0.920698 O\n0.842506 0.497831 0.920762 O\n0.400767 0.870622 0.249875 O\n0.870632 0.728736 0.249893 O\n0.728610 0.400623 0.249928 O\n0.271264 0.129368 0.750107 O\n0.599377 0.271390 0.750072 O\n0.129378 0.599233 0.750125 O\n0.593998 0.136245 0.249890 O\n0.136180 0.269683 0.249884 O\n0.269786 0.594168 0.249950 O\n0.730317 0.863820 0.750116 O\n0.405832 0.730214 0.750050 O\n0.863755 0.406002 0.750110 O\n0.276063 0.782761 0.379002 O\n0.781876 0.941039 0.379322 O\n0.941095 0.277154 0.379388 O\n0.276422 0.782695 0.120843 O\n0.782737 0.940888 0.120790 O\n0.940887 0.276416 0.120861 O\n0.059112 0.217263 0.879210 O\n0.723584 0.059113 0.879139 O\n0.217305 0.723578 0.879157 O\n0.058961 0.218124 0.620678 O\n0.722846 0.058905 0.620612 O\n0.217239 0.723937 0.620998 O\n0.724422 0.216901 0.120560 O\n0.216881 0.058657 0.120487 O\n0.058704 0.724399 0.120533 O\n0.724640 0.216848 0.379337 O\n0.217709 0.058572 0.379562 O\n0.058445 0.723719 0.379603 O\n0.941428 0.782291 0.620438 O\n0.276281 0.941555 0.620397 O\n0.783152 0.275360 0.620663 O\n0.941343 0.783119 0.879513 O\n0.275601 0.941296 0.879467 O\n0.783099 0.275578 0.879440 O\n",
"nsites": 98,
"nelements": 6,
"elements": [
"Rb",
"Na",
"Mg",
"Zn",
"Si",
"O"
],
"chemical_system": "Mg-Na-O-Rb-Si-Zn",
"density": 2.8168504461303323,
"density_atomic": 0.07361061617834516,
"volume": 1331.3297060652744,
"volume_molar": 8.181076416218886,
"formula_full": "Rb2 Na2 Mg6 Zn4 Si24 O60",
"formula_reduced": "RbNaMg3Zn2(Si2O5)6",
"formula_anonymous": "ABC2D3E12F30",
"energy": -748.59336504,
"energy_per_atom": -7.638707806530612,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -707.37336504,
"band_gap": 4.2766,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3.54e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:44.872000Z",
"spacegroup": 5
},
{
"id": "mp-1234106",
"created_at": "2022-09-04T14:47:21.872531Z",
"structure_string": "La2 Mg1 Co2 Sb2 Pb2 O12\n1.0\n5.889348 -0.200610 0.404397\n-0.197076 6.023012 -0.158301\n0.560625 -0.219984 9.059059\nLa Mg Co Sb Pb O\n2 1 2 2 2 12\ndirect\n0.544066 0.436379 0.766304 La\n0.079674 0.057469 0.301389 La\n0.149942 0.500968 0.522946 Mg\n0.708590 0.445517 0.419274 Co\n0.489371 0.010544 0.950880 Co\n0.011084 0.475532 0.975899 Sb\n0.536935 0.981482 0.521489 Sb\n0.494414 0.623974 0.167912 Pb\n0.986628 0.944404 0.748088 Pb\n0.682681 0.956105 0.310757 O\n0.130574 0.523305 0.754302 O\n0.406359 0.036194 0.736329 O\n0.017704 0.434999 0.327828 O\n0.243337 0.823762 0.478189 O\n0.660334 0.726669 0.930157 O\n0.809117 0.191741 0.567319 O\n0.296203 0.317689 0.997067 O\n0.402103 0.279972 0.474737 O\n0.784150 0.226736 0.919517 O\n0.682411 0.701172 0.568828 O\n0.265275 0.867888 0.102455 O\n",
"nsites": 21,
"nelements": 6,
"elements": [
"La",
"Mg",
"Co",
"Sb",
"Pb",
"O"
],
"chemical_system": "Co-La-Mg-O-Pb-Sb",
"density": 6.601147916340941,
"density_atomic": 0.06573880481091354,
"volume": 319.4460267478686,
"volume_molar": 9.16070922999233,
"formula_full": "La2 Mg1 Co2 Sb2 Pb2 O12",
"formula_reduced": "La2MgCo2Sb2(PbO6)2",
"formula_anonymous": "AB2C2D2E2F12",
"energy": -146.54626995,
"energy_per_atom": -6.978393807142858,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -135.02626995,
"band_gap": 1.6504000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9998767,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:04.175000Z",
"spacegroup": 1
}
]
}