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{
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{
"id": "mp-1197024",
"created_at": "2022-09-04T14:41:16.684318Z",
"structure_string": "Fe4 Bi4 Se12 O36\n1.0\n7.747518 0.000000 0.000000\n0.000000 8.882652 0.000000\n0.000000 0.000000 12.932079\nFe Bi Se O\n4 4 12 36\ndirect\n0.752094 0.278133 0.329461 Fe\n0.747906 0.721867 0.829461 Fe\n0.252094 0.221867 0.670539 Fe\n0.247906 0.778133 0.170539 Fe\n0.783952 0.709238 0.527757 Bi\n0.716048 0.290762 0.027757 Bi\n0.283952 0.790762 0.472243 Bi\n0.216048 0.209238 0.972243 Bi\n0.436462 0.549661 0.676131 Se\n0.063538 0.450339 0.176131 Se\n0.936462 0.950339 0.323869 Se\n0.563538 0.049661 0.823869 Se\n0.573673 0.599549 0.276669 Se\n0.926327 0.400451 0.776669 Se\n0.073673 0.900451 0.723331 Se\n0.426327 0.099549 0.223331 Se\n0.590679 0.091128 0.543793 Se\n0.909321 0.908872 0.043793 Se\n0.090679 0.408872 0.456207 Se\n0.409321 0.591128 0.956207 Se\n0.462930 0.358466 0.669710 O\n0.037070 0.641534 0.169710 O\n0.962930 0.141534 0.330290 O\n0.537070 0.858466 0.830290 O\n0.646243 0.599001 0.710104 O\n0.853757 0.400999 0.210104 O\n0.146243 0.900999 0.289896 O\n0.353757 0.099001 0.789896 O\n0.455564 0.604058 0.545285 O\n0.044436 0.395942 0.045285 O\n0.955564 0.895942 0.454715 O\n0.544436 0.104058 0.954715 O\n0.678603 0.710651 0.366992 O\n0.821397 0.289349 0.866992 O\n0.178603 0.789349 0.633008 O\n0.321397 0.210651 0.133008 O\n0.362248 0.665083 0.296310 O\n0.137752 0.334917 0.796310 O\n0.862248 0.834917 0.703690 O\n0.637752 0.165083 0.203690 O\n0.556596 0.425719 0.334532 O\n0.943404 0.574281 0.834532 O\n0.056596 0.074281 0.665468 O\n0.443404 0.925719 0.165468 O\n0.583486 0.893353 0.542127 O\n0.916514 0.106647 0.042127 O\n0.083486 0.606647 0.457873 O\n0.416514 0.393353 0.957873 O\n0.368877 0.108092 0.552946 O\n0.131123 0.891908 0.052946 O\n0.868877 0.391908 0.447054 O\n0.631123 0.608092 0.947054 O\n0.622641 0.126675 0.415171 O\n0.877359 0.873325 0.915171 O\n0.122641 0.373325 0.584829 O\n0.377359 0.626675 0.084829 O\n",
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],
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"formula_full": "Fe4 Bi4 Se12 O36",
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"spacegroup": 19
},
{
"id": "mp-1223293",
"created_at": "2022-09-04T14:47:32.346384Z",
"structure_string": "La4 Mn6 Sb6 O28\n1.0\n-5.245100 -0.016018 -5.273653\n5.154095 -10.415239 -5.214328\n-0.018591 -5.247669 5.276220\nLa Mn Sb O\n4 6 6 28\ndirect\n0.250004 0.249996 0.000006 La\n0.750003 0.749992 0.999995 La\n0.500028 0.999992 0.000032 La\n0.000002 0.499998 0.999997 La\n0.499984 0.499999 0.499979 Mn\n0.000006 0.499994 0.500011 Mn\n0.999987 0.999999 0.999992 Mn\n0.000031 0.000018 0.500004 Mn\n0.499983 0.999998 0.499986 Mn\n0.500000 0.499995 0.000001 Mn\n0.749997 0.250000 0.500000 Sb\n0.250000 0.749999 0.500003 Sb\n0.749995 0.250003 0.999995 Sb\n0.249997 0.750006 0.999994 Sb\n0.250004 0.250000 0.500005 Sb\n0.749997 0.750004 0.499995 Sb\n0.302768 0.055238 0.141848 O\n0.802735 0.555235 0.141814 O\n0.197262 0.444763 0.858190 O\n0.697228 0.944761 0.858152 O\n0.659422 0.411732 0.429224 O\n0.159426 0.911735 0.429226 O\n0.840577 0.088271 0.570770 O\n0.340575 0.588265 0.570770 O\n0.457880 0.215120 0.826802 O\n0.957884 0.715120 0.826802 O\n0.042118 0.284877 0.173204 O\n0.542116 0.784880 0.173196 O\n0.671492 0.410124 0.838300 O\n0.171491 0.910126 0.838297 O\n0.251814 0.410205 0.418464 O\n0.751825 0.910208 0.418469 O\n0.828508 0.089877 0.161704 O\n0.328502 0.589877 0.161698 O\n0.248185 0.089798 0.581536 O\n0.748182 0.589793 0.581536 O\n0.462738 0.212153 0.422652 O\n0.962742 0.712152 0.422654 O\n0.865164 0.212213 0.824963 O\n0.365163 0.712215 0.824962 O\n0.037259 0.287850 0.577347 O\n0.537256 0.787849 0.577346 O\n0.634834 0.287784 0.175040 O\n0.134835 0.787789 0.175038 O\n",
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"formula_full": "La4 Mn6 Sb6 O28",
"formula_reduced": "La2Mn3Sb3O14",
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"spacegroup": 12
},
{
"id": "mp-773040",
"created_at": "2022-09-04T14:41:57.763657Z",
"structure_string": "As20 Pb12 S40\n1.0\n8.750369 0.000000 0.000000\n0.000000 8.607762 0.000000\n0.000000 0.510861 25.585638\nAs Pb S\n20 12 40\ndirect\n0.153091 0.507881 0.902261 As\n0.143769 0.064193 0.903166 As\n0.442484 0.284870 0.816698 As\n0.831263 0.616220 0.810504 As\n0.818577 0.996868 0.826088 As\n0.672906 0.633508 0.689636 As\n0.680951 0.260007 0.674109 As\n0.055030 0.961784 0.684974 As\n0.352464 0.746737 0.594866 As\n0.352329 0.185422 0.598068 As\n0.852329 0.814578 0.401932 As\n0.852464 0.253263 0.405134 As\n0.555030 0.038216 0.315026 As\n0.180951 0.739993 0.325891 As\n0.172906 0.366492 0.310364 As\n0.318577 0.003132 0.173912 As\n0.331263 0.383780 0.189496 As\n0.942484 0.715130 0.183302 As\n0.643769 0.935807 0.096834 As\n0.653091 0.492119 0.097739 As\n0.792015 0.760473 0.954861 Pb\n0.787698 0.263626 0.960170 Pb\n0.486591 0.735643 0.828562 Pb\n0.019443 0.514505 0.668828 Pb\n0.700161 0.485287 0.541731 Pb\n0.717253 0.991978 0.545384 Pb\n0.200161 0.514713 0.458269 Pb\n0.217253 0.008022 0.454616 Pb\n0.519443 0.485495 0.331172 Pb\n0.986591 0.264357 0.171438 Pb\n0.287698 0.736374 0.039830 Pb\n0.292015 0.239527 0.045139 Pb\n0.013916 0.497075 0.977071 S\n0.020559 0.026040 0.980716 S\n0.310459 0.277635 0.919140 S\n0.311994 0.697223 0.924890 S\n0.633133 0.991631 0.886219 S\n0.676924 0.525434 0.877178 S\n0.967175 0.212499 0.858318 S\n0.974127 0.799964 0.855180 S\n0.332018 0.077192 0.774576 S\n0.327695 0.473528 0.779699 S\n0.175177 0.773316 0.719984 S\n0.159802 0.167229 0.728997 S\n0.524255 0.454850 0.644983 S\n0.531887 0.038419 0.642661 S\n0.826354 0.727498 0.623648 S\n0.865613 0.256462 0.613580 S\n0.190636 0.559133 0.573167 S\n0.192382 0.971503 0.578148 S\n0.495186 0.755314 0.520305 S\n0.475784 0.227501 0.521367 S\n0.975784 0.772499 0.478633 S\n0.995186 0.244686 0.479695 S\n0.692382 0.028497 0.421852 S\n0.690636 0.440867 0.426833 S\n0.365613 0.743538 0.386420 S\n0.326354 0.272502 0.376352 S\n0.031887 0.961581 0.357339 S\n0.024255 0.545150 0.355017 S\n0.659802 0.832771 0.271003 S\n0.675177 0.226684 0.280016 S\n0.827695 0.526472 0.220301 S\n0.832018 0.922808 0.225424 S\n0.474127 0.200036 0.144820 S\n0.467175 0.787501 0.141682 S\n0.176924 0.474566 0.122822 S\n0.133133 0.008369 0.113781 S\n0.811994 0.302777 0.075110 S\n0.810459 0.722365 0.080860 S\n0.513916 0.502925 0.022929 S\n0.520559 0.973960 0.019284 S\n",
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"elements": [
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"S"
],
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"density": 4.538738550505064,
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"volume": 1927.1382388143154,
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"formula_full": "As20 Pb12 S40",
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"spacegroup": 4
},
{
"id": "mp-753240",
"created_at": "2022-09-04T14:43:34.016059Z",
"structure_string": "Li4 Ti6 V6 O24\n1.0\n3.614002 2.606324 5.132237\n-7.030447 5.705982 0.084207\n-3.633220 -7.256438 2.481294\nLi Ti V O\n4 6 6 24\ndirect\n0.250003 0.750003 0.500010 Li\n0.750000 0.250003 0.499995 Li\n0.000001 0.999996 0.999989 Li\n0.500014 0.500003 0.000008 Li\n0.500026 0.500015 0.500016 Ti\n0.999997 0.999991 0.499993 Ti\n0.327436 0.007673 0.837672 Ti\n0.827475 0.507708 0.837706 Ti\n0.172488 0.492258 0.162316 Ti\n0.672505 0.992288 0.162321 Ti\n0.250000 0.750043 0.000016 V\n0.911433 0.747197 0.666295 V\n0.588669 0.752811 0.333731 V\n0.749992 0.250004 0.999965 V\n0.411334 0.247222 0.666300 V\n0.088630 0.252780 0.333706 V\n0.433856 0.233642 0.906674 O\n0.933822 0.733650 0.906663 O\n0.066182 0.266338 0.093313 O\n0.566146 0.766358 0.093355 O\n0.022358 0.989452 0.743570 O\n0.522354 0.489464 0.743569 O\n0.477630 0.510565 0.256424 O\n0.977647 0.010536 0.256420 O\n0.307011 0.002879 0.600231 O\n0.807009 0.502863 0.600234 O\n0.192986 0.497131 0.399758 O\n0.692986 0.997138 0.399760 O\n0.656821 0.017924 0.935615 O\n0.156794 0.517945 0.935638 O\n0.843211 0.482038 0.064356 O\n0.343202 0.982058 0.064377 O\n0.912350 0.771874 0.438086 O\n0.412348 0.271873 0.438093 O\n0.587656 0.728132 0.561901 O\n0.087641 0.228133 0.561897 O\n0.237158 0.767864 0.774953 O\n0.737120 0.267842 0.774901 O\n0.262819 0.732166 0.225109 O\n0.762889 0.232141 0.225064 O\n",
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"formula_full": "Li4 Ti6 V6 O24",
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{
"id": "mp-1208925",
"created_at": "2022-09-04T14:40:18.108312Z",
"structure_string": "Sm4 Al4 Ge8 O28\n1.0\n6.572240 0.000000 0.000000\n0.000000 7.280891 0.000000\n0.000000 5.930944 11.366715\nSm Al Ge O\n4 4 8 28\ndirect\n0.353158 0.739617 0.526943 Sm\n0.646842 0.260383 0.473057 Sm\n0.853158 0.260383 0.973057 Sm\n0.146842 0.739617 0.026943 Sm\n0.397827 0.712318 0.270388 Al\n0.602173 0.287682 0.729612 Al\n0.897827 0.287682 0.229612 Al\n0.102173 0.712318 0.770388 Al\n0.657898 0.710617 0.048568 Ge\n0.342102 0.289383 0.951432 Ge\n0.157898 0.289383 0.451432 Ge\n0.842102 0.710617 0.548568 Ge\n0.909981 0.802785 0.279826 Ge\n0.090019 0.197215 0.720174 Ge\n0.409981 0.197215 0.220174 Ge\n0.590019 0.802785 0.779826 Ge\n0.375757 0.926587 0.303865 O\n0.624243 0.073413 0.696135 O\n0.875757 0.073413 0.196135 O\n0.124243 0.926587 0.803865 O\n0.826417 0.908688 0.022990 O\n0.173583 0.091312 0.977010 O\n0.326417 0.091312 0.477010 O\n0.673583 0.908688 0.522990 O\n0.615550 0.276389 0.278591 O\n0.384450 0.723611 0.721409 O\n0.115550 0.723611 0.221409 O\n0.884450 0.276389 0.778591 O\n0.000753 0.747692 0.426575 O\n0.999247 0.252308 0.573425 O\n0.500753 0.252308 0.073425 O\n0.499247 0.747692 0.926575 O\n0.446100 0.704508 0.134379 O\n0.553900 0.295492 0.865621 O\n0.946100 0.295492 0.365621 O\n0.053900 0.704508 0.634379 O\n0.841874 0.507333 0.084363 O\n0.158126 0.492667 0.915637 O\n0.341874 0.492667 0.415637 O\n0.658126 0.507333 0.584363 O\n0.681459 0.658707 0.313045 O\n0.318541 0.341293 0.686955 O\n0.181459 0.341293 0.186955 O\n0.818541 0.658707 0.813045 O\n",
"nsites": 44,
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"Ge",
"O"
],
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"volume": 543.9173530169295,
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"formula_full": "Sm4 Al4 Ge8 O28",
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{
"id": "mp-1213846",
"created_at": "2022-09-04T14:46:27.095129Z",
"structure_string": "Cs4 Ce2 Ta12 Br30 O6\n1.0\n4.826703 -8.360095 0.000000\n4.826703 8.360095 0.000000\n0.000000 0.000000 18.412686\nCs Ce Ta Br O\n4 2 12 30 6\ndirect\n0.666667 0.333333 0.546977 Cs\n0.333333 0.666667 0.453023 Cs\n0.666667 0.333333 0.953023 Cs\n0.333333 0.666667 0.046977 Cs\n0.333333 0.666667 0.750000 Ce\n0.666667 0.333333 0.250000 Ce\n0.171787 0.188751 0.686870 Ta\n0.828213 0.811249 0.313130 Ta\n0.811249 0.983036 0.686870 Ta\n0.171787 0.983036 0.813130 Ta\n0.188751 0.016964 0.313130 Ta\n0.828213 0.016964 0.186870 Ta\n0.016964 0.828213 0.686870 Ta\n0.811249 0.828213 0.813130 Ta\n0.983036 0.171787 0.313130 Ta\n0.188751 0.171787 0.186870 Ta\n0.016964 0.188751 0.813130 Ta\n0.983036 0.811249 0.186870 Ta\n0.425533 0.212766 0.750000 Br\n0.574467 0.787234 0.250000 Br\n0.787234 0.212766 0.750000 Br\n0.212766 0.787234 0.250000 Br\n0.787234 0.574467 0.750000 Br\n0.212766 0.425533 0.250000 Br\n0.981502 0.202383 0.587832 Br\n0.018498 0.797617 0.412168 Br\n0.797617 0.779119 0.587832 Br\n0.981502 0.779119 0.912168 Br\n0.202383 0.220881 0.412168 Br\n0.018498 0.220881 0.087832 Br\n0.220881 0.018498 0.587832 Br\n0.797617 0.018498 0.912168 Br\n0.779119 0.981502 0.412168 Br\n0.202383 0.981502 0.087832 Br\n0.220881 0.202383 0.912168 Br\n0.779119 0.797617 0.087832 Br\n0.394298 0.470281 0.618236 Br\n0.605702 0.529719 0.381764 Br\n0.529719 0.924018 0.618236 Br\n0.394298 0.924018 0.881764 Br\n0.470281 0.075982 0.381764 Br\n0.605702 0.075982 0.118236 Br\n0.075982 0.605702 0.618236 Br\n0.529719 0.605702 0.881764 Br\n0.924018 0.394298 0.381764 Br\n0.470281 0.394298 0.118236 Br\n0.075982 0.470281 0.881764 Br\n0.924018 0.529719 0.118236 Br\n0.639140 0.819570 0.750000 O\n0.360860 0.180430 0.250000 O\n0.180430 0.819570 0.750000 O\n0.819570 0.180430 0.250000 O\n0.180430 0.360860 0.750000 O\n0.819570 0.639140 0.250000 O\n",
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