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{
"id": "mp-18885",
"created_at": "2022-09-04T14:39:19.798550Z",
"structure_string": "La4 Cr4 S8 O4\n1.0\n3.757362 0.000000 0.000000\n0.000000 8.528848 0.000000\n0.000000 0.000000 11.298957\nLa Cr S O\n4 4 8 4\ndirect\n0.250001 0.546221 0.352240 La\n0.749999 0.453779 0.647760 La\n0.250001 0.046220 0.147760 La\n0.749999 0.953779 0.852240 La\n0.250001 0.669684 0.028480 Cr\n0.749999 0.330316 0.971520 Cr\n0.250001 0.169684 0.471520 Cr\n0.749999 0.830316 0.528479 Cr\n0.749999 0.242463 0.330912 S\n0.250001 0.757537 0.669088 S\n0.250001 0.257538 0.830912 S\n0.749999 0.742463 0.169088 S\n0.749999 0.597154 0.898173 S\n0.250001 0.402847 0.101827 S\n0.250001 0.902846 0.398173 S\n0.749999 0.097154 0.601827 S\n0.250001 0.887348 0.963618 O\n0.749999 0.112652 0.036382 O\n0.250001 0.387348 0.536382 O\n0.749999 0.612652 0.463618 O\n",
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{
"id": "mp-721236",
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"structure_string": "Li20 Sn2 P4 S24\n1.0\n8.665279 0.000000 0.000000\n-0.012165 8.949641 0.000000\n-0.139554 -0.458511 13.133166\nLi Sn P S\n20 2 4 24\ndirect\n0.988948 0.517418 0.950024 Li\n0.963662 0.517455 0.427827 Li\n0.511012 0.964077 0.547404 Li\n0.496621 0.996357 0.052168 Li\n0.262159 0.287304 0.157609 Li\n0.741984 0.747997 0.283219 Li\n0.213768 0.816530 0.753042 Li\n0.231283 0.758581 0.252864 Li\n0.753289 0.218830 0.352220 Li\n0.461644 0.514862 0.750837 Li\n0.230219 0.227150 0.366779 Li\n0.736259 0.257662 0.857589 Li\n0.244894 0.760935 0.005568 Li\n0.739841 0.260880 0.130953 Li\n0.765197 0.727225 0.688349 Li\n0.220075 0.258850 0.919740 Li\n0.748377 0.761141 0.008349 Li\n0.244191 0.719725 0.485277 Li\n0.784041 0.215517 0.625375 Li\n0.240541 0.212957 0.649335 Li\n0.996205 0.489836 0.183305 Sn\n0.510327 0.989647 0.815154 Sn\n0.993307 0.965151 0.501675 P\n0.492358 0.515569 0.992901 P\n0.008690 0.482815 0.684219 P\n0.487946 0.009260 0.310628 P\n0.988565 0.174712 0.443639 S\n0.004989 0.794518 0.391016 S\n0.297052 0.530640 0.901908 S\n0.683218 0.530216 0.900872 S\n0.495259 0.693974 0.095799 S\n0.487030 0.311560 0.058852 S\n0.194233 0.947687 0.587740 S\n0.802298 0.946281 0.589619 S\n0.007667 0.285308 0.058474 S\n0.001306 0.723460 0.097690 S\n0.210090 0.486045 0.601837 S\n0.817157 0.491126 0.590040 S\n0.484615 0.802235 0.374324 S\n0.495519 0.176619 0.421831 S\n0.272000 0.988239 0.910473 S\n0.726254 0.001996 0.929643 S\n0.993071 0.661429 0.786979 S\n0.003046 0.282981 0.759752 S\n0.765551 0.465059 0.279997 S\n0.213855 0.477736 0.298247 S\n0.519157 0.214163 0.715561 S\n0.490502 0.780172 0.694516 S\n0.684181 0.015895 0.222071 S\n0.293944 0.031320 0.219910 S\n",
"nsites": 50,
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"elements": [
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],
"chemical_system": "Li-P-S-Sn",
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"density_atomic": 0.049092189904807536,
"volume": 1018.4919453980921,
"volume_molar": 12.26700371622709,
"formula_full": "Li20 Sn2 P4 S24",
"formula_reduced": "Li10Sn(PS6)2",
"formula_anonymous": "AB2C10D12",
"energy": -227.0106892,
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"updated_at": "2021-11-28T01:34:43.310000Z",
"spacegroup": 1
},
{
"id": "mp-1176943",
"created_at": "2022-09-04T14:39:19.828016Z",
"structure_string": "Li12 V6 P16 O58\n1.0\n9.750617 0.000000 0.000000\n4.826350 8.533929 0.000000\n0.128315 0.134529 13.992787\nLi V P O\n12 6 16 58\ndirect\n0.231246 0.100282 0.553836 Li\n0.101592 0.661044 0.560604 Li\n0.238006 0.663161 0.064685 Li\n0.662921 0.101318 0.064379 Li\n0.668260 0.229910 0.554640 Li\n0.321445 0.911546 0.940531 Li\n0.763546 0.324640 0.940013 Li\n0.663787 0.679065 0.608469 Li\n0.674830 0.668899 0.111687 Li\n0.909744 0.322871 0.430797 Li\n0.003535 0.001307 0.013062 Li\n0.023884 0.953018 0.488288 Li\n0.437086 0.563232 0.254585 V\n0.562519 0.434901 0.747783 V\n0.433483 0.004118 0.751781 V\n0.564091 0.997100 0.254330 V\n0.006288 0.437499 0.244047 V\n0.998259 0.565680 0.755114 V\n0.079153 0.222410 0.840455 P\n0.220300 0.086450 0.340624 P\n0.085136 0.687068 0.346610 P\n0.340781 0.331106 0.129568 P\n0.329724 0.334856 0.629689 P\n0.230038 0.684597 0.844830 P\n0.309832 0.780997 0.659715 P\n0.688886 0.084151 0.846962 P\n0.311811 0.908645 0.156473 P\n0.686459 0.223634 0.341239 P\n0.775771 0.319293 0.157771 P\n0.670382 0.660915 0.368948 P\n0.663507 0.665344 0.869626 P\n0.909743 0.321336 0.653602 P\n0.782459 0.912787 0.662039 P\n0.913465 0.786696 0.161444 P\n0.996519 0.244779 0.562839 O\n0.079254 0.254266 0.332967 O\n0.224806 0.989725 0.066534 O\n0.250092 0.082161 0.839003 O\n0.075992 0.380607 0.835493 O\n0.189887 0.335380 0.173300 O\n0.077809 0.534919 0.332555 O\n0.012853 0.795469 0.081534 O\n0.090335 0.657159 0.837520 O\n0.322931 0.189421 0.672228 O\n0.377767 0.086954 0.331892 O\n0.184126 0.484947 0.672856 O\n0.348962 0.329033 0.023285 O\n0.326743 0.336691 0.523204 O\n0.339939 0.480750 0.169518 O\n0.531092 0.083932 0.828966 O\n0.486020 0.181167 0.173338 O\n0.253358 0.656186 0.335009 O\n0.216794 0.800967 0.758906 O\n0.205290 0.788491 0.580018 O\n0.234275 0.762734 0.936063 O\n0.385657 0.528984 0.827142 O\n0.484644 0.328456 0.668032 O\n0.336467 0.740902 0.160201 O\n0.528199 0.375851 0.330214 O\n0.663918 0.081021 0.338241 O\n0.206108 0.996143 0.248672 O\n0.204798 0.011186 0.431643 O\n0.790663 0.010631 0.581785 O\n0.340084 0.922978 0.657309 O\n0.473770 0.630813 0.667542 O\n0.664014 0.251940 0.834704 O\n0.520409 0.663245 0.327406 O\n0.624034 0.480156 0.167737 O\n0.772902 0.229380 0.070742 O\n0.774550 0.224770 0.429896 O\n0.795625 0.211329 0.249829 O\n0.741384 0.341399 0.655100 O\n0.509164 0.812167 0.832544 O\n0.475580 0.898045 0.167363 O\n0.671821 0.511823 0.829736 O\n0.664139 0.659999 0.976826 O\n0.671870 0.659531 0.475889 O\n0.815304 0.511887 0.328213 O\n0.628213 0.902223 0.670115 O\n0.668238 0.809290 0.323780 O\n0.915115 0.349505 0.155757 O\n0.004288 0.206223 0.740160 O\n0.987268 0.201968 0.920302 O\n0.891840 0.485219 0.670070 O\n0.807145 0.672314 0.824435 O\n0.901867 0.633236 0.166695 O\n0.743406 0.924449 0.157530 O\n0.762714 0.016042 0.941284 O\n0.803010 0.982925 0.761988 O\n0.921842 0.743305 0.659605 O\n0.014033 0.767639 0.439358 O\n0.983499 0.804610 0.261013 O\n",
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"elements": [
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"V",
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"O"
],
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"density": 2.584868806197378,
"density_atomic": 0.07901371486952682,
"volume": 1164.3548231078246,
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"formula_full": "Li12 V6 P16 O58",
"formula_reduced": "Li6V3P8O29",
"formula_anonymous": "A3B6C8D29",
"energy": -695.43489704,
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"updated_at": "2021-11-28T01:34:36.183000Z",
"spacegroup": 1
},
{
"id": "mp-1113741",
"created_at": "2022-09-04T14:39:19.828689Z",
"structure_string": "Na2 Li1 Sm1 Cl6\n1.0\n0.000000 5.197448 5.197448\n5.197448 0.000000 5.197448\n5.197448 5.197448 0.000000\nNa Li Sm Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Sm\n0.742909 0.257091 0.257091 Cl\n0.257091 0.257091 0.742909 Cl\n0.257091 0.742909 0.742909 Cl\n0.257091 0.742909 0.257091 Cl\n0.742909 0.257091 0.742909 Cl\n0.742909 0.742909 0.257091 Cl\n",
"nsites": 10,
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"density": 2.4600302522128015,
"density_atomic": 0.03561226082448528,
"volume": 280.8021666831239,
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"formula_full": "Na2 Li1 Sm1 Cl6",
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"energy": -42.61865581000001,
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"spacegroup": 225
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{
"id": "mp-38170",
"created_at": "2022-09-04T14:39:19.839789Z",
"structure_string": "Cd1 In2 Se4\n1.0\n-2.882180 2.882180 5.561972\n2.882180 -2.882180 5.561972\n2.882180 2.882180 -5.561972\nCd In Se\n1 2 4\ndirect\n0.750000 0.250000 0.500000 Cd\n0.250000 0.750000 0.500000 In\n0.500000 0.500000 0.000000 In\n0.739508 0.739508 0.000000 Se\n0.490681 0.990681 0.500000 Se\n0.009319 0.509319 0.500000 Se\n0.260492 0.260492 0.000000 Se\n",
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{
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"structure_string": "Rb8 U4 Cr8 O40\n1.0\n8.370946 0.000000 0.000000\n-0.683983 10.710012 0.000000\n-3.976929 -3.287215 12.917439\nRb U Cr O\n8 4 8 40\ndirect\n0.939905 0.501098 0.667274 Rb\n0.060095 0.498902 0.332726 Rb\n0.372476 0.237026 0.493146 Rb\n0.627524 0.762974 0.506854 Rb\n0.052329 0.307868 0.972155 Rb\n0.947671 0.692132 0.027845 Rb\n0.628109 0.961420 0.855283 Rb\n0.371891 0.038580 0.144717 Rb\n0.172741 0.895925 0.579117 U\n0.827259 0.104075 0.420883 U\n0.391197 0.651531 0.944572 U\n0.608803 0.348469 0.055428 U\n0.118422 0.895953 0.842454 Cr\n0.881578 0.104047 0.157546 Cr\n0.390588 0.618858 0.656402 Cr\n0.609412 0.381142 0.343598 Cr\n0.391466 0.634442 0.170188 Cr\n0.608534 0.365558 0.829812 Cr\n0.123248 0.856881 0.337272 Cr\n0.876752 0.143119 0.662728 Cr\n0.242337 0.788523 0.427130 O\n0.757663 0.211477 0.572870 O\n0.345067 0.751018 0.104870 O\n0.654933 0.248982 0.895130 O\n0.383434 0.769870 0.636298 O\n0.616566 0.230130 0.363702 O\n0.182287 0.558489 0.907849 O\n0.817713 0.441511 0.092151 O\n0.476159 0.538065 0.085961 O\n0.523841 0.461935 0.914039 O\n0.275858 0.837937 0.922501 O\n0.724142 0.162063 0.077499 O\n0.005628 0.763266 0.550362 O\n0.994372 0.236734 0.449638 O\n0.190418 0.937461 0.748626 O\n0.809582 0.062539 0.251374 O\n0.598059 0.747984 0.983674 O\n0.401941 0.252016 0.016326 O\n0.031273 0.955663 0.415836 O\n0.968727 0.044337 0.584164 O\n0.340309 0.026177 0.603910 O\n0.659691 0.973823 0.396090 O\n0.067357 0.021969 0.910495 O\n0.932643 0.978031 0.089505 O\n0.570204 0.575836 0.648062 O\n0.429796 0.424164 0.351938 O\n0.371068 0.623943 0.776656 O\n0.628932 0.376057 0.223344 O\n0.237794 0.517954 0.568648 O\n0.762206 0.482046 0.431352 O\n0.219008 0.557564 0.172965 O\n0.780992 0.442436 0.827035 O\n0.524634 0.688853 0.284132 O\n0.475366 0.311147 0.715868 O\n0.954265 0.786325 0.791040 O\n0.045735 0.213675 0.208960 O\n0.986256 0.748474 0.246406 O\n0.013744 0.251526 0.753594 O\n0.238144 0.941771 0.291509 O\n0.761856 0.058229 0.708491 O\n",
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"formula_full": "Rb8 U4 Cr8 O40",
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"energy": -471.31191886,
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{
"id": "mp-984240",
"created_at": "2022-09-04T14:39:22.091053Z",
"structure_string": "Cs1 Ca1 O3\n1.0\n4.684888 0.000000 0.000000\n0.000000 4.684888 0.000000\n0.000000 0.000000 4.684888\nCs Ca O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Cs\n0.500000 0.500000 0.500000 Ca\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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"formula_full": "Cs1 Ca1 O3",
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{
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"spacegroup": 62
},
{
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},
{
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},
{
"id": "mp-27747",
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"structure_string": "Pd4 I8\n1.0\n8.977339 0.000000 0.000000\n0.000000 7.088158 0.000000\n0.000000 1.758552 6.890890\nPd I\n4 8\ndirect\n0.369096 0.222153 0.001357 Pd\n0.869096 0.777847 0.498643 Pd\n0.630904 0.777847 0.998643 Pd\n0.130904 0.222153 0.501357 Pd\n0.922644 0.013703 0.724014 I\n0.422644 0.986297 0.775986 I\n0.077356 0.986297 0.275986 I\n0.577356 0.013703 0.224014 I\n0.673892 0.565966 0.743164 I\n0.173892 0.434034 0.756836 I\n0.326108 0.434034 0.256836 I\n0.826108 0.565966 0.243164 I\n",
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"spacegroup": 14
},
{
"id": "mp-1185628",
"created_at": "2022-09-04T14:39:19.807243Z",
"structure_string": "Mg149 Sb1\n1.0\n13.844853 -7.993333 -0.000000\n0.000000 15.986668 -0.000000\n-0.000000 0.000000 15.623937\nMg Sb\n149 1\ndirect\n0.798778 0.001269 0.000000 Mg\n0.202491 0.001269 0.000000 Mg\n0.799965 0.200035 0.000000 Mg\n0.400071 0.200035 0.000000 Mg\n0.600139 0.200279 0.000000 Mg\n0.998731 0.201222 0.000000 Mg\n0.202491 0.201222 0.000000 Mg\n0.199474 0.398948 0.000000 Mg\n0.600139 0.399860 0.000000 Mg\n0.799721 0.399860 0.000000 Mg\n0.000204 0.400801 0.000000 Mg\n0.400597 0.400802 0.000000 Mg\n0.000204 0.599403 0.000000 Mg\n0.599198 0.599403 0.000000 Mg\n0.799965 0.599930 0.000000 Mg\n0.200175 0.600087 0.000000 Mg\n0.399913 0.600088 0.000000 Mg\n0.998731 0.797509 0.000000 Mg\n0.798778 0.797509 0.000000 Mg\n0.399913 0.799825 0.000000 Mg\n0.199474 0.800526 0.000000 Mg\n0.601053 0.800526 0.000000 Mg\n0.599198 0.999795 0.000000 Mg\n0.400597 0.999796 0.000000 Mg\n0.266540 0.332763 0.166171 Mg\n0.066224 0.332764 0.166171 Mg\n0.667236 0.733460 0.166171 Mg\n0.066224 0.733460 0.166171 Mg\n0.266540 0.933776 0.166171 Mg\n0.667236 0.933776 0.166171 Mg\n0.466778 0.133354 0.166287 Mg\n0.666576 0.133354 0.166287 Mg\n0.866646 0.333424 0.166287 Mg\n0.466778 0.333424 0.166287 Mg\n0.666576 0.533222 0.166287 Mg\n0.866646 0.533222 0.166287 Mg\n0.266553 0.533104 0.166363 Mg\n0.266553 0.733447 0.166363 Mg\n0.466896 0.733447 0.166363 Mg\n0.666667 0.333333 0.166445 Mg\n0.066821 0.533411 0.166430 Mg\n0.466589 0.533411 0.166430 Mg\n0.466589 0.933179 0.166430 Mg\n0.866343 0.133657 0.167294 Mg\n0.267315 0.133657 0.167294 Mg\n0.866343 0.732685 0.167294 Mg\n0.066839 0.133677 0.168351 Mg\n0.866322 0.933160 0.168351 Mg\n0.066839 0.933161 0.168351 Mg\n0.199850 0.399699 0.332775 Mg\n0.600301 0.800150 0.332775 Mg\n0.199850 0.800150 0.332775 Mg\n-0.000000 -0.000000 0.333115 Mg\n0.400023 0.200012 0.333055 Mg\n0.799988 0.200012 0.333055 Mg\n0.799988 0.599977 0.333055 Mg\n0.600129 0.200257 0.332968 Mg\n0.799743 0.399871 0.332968 Mg\n0.600129 0.399872 0.332968 Mg\n0.399857 0.999983 0.333147 Mg\n0.600126 0.999983 0.333147 Mg\n0.000017 0.399874 0.333147 Mg\n0.399857 0.399874 0.333147 Mg\n0.000017 0.600143 0.333147 Mg\n0.600126 0.600143 0.333147 Mg\n0.399886 0.600113 0.333001 Mg\n0.200226 0.600113 0.333001 Mg\n0.399886 0.799774 0.333001 Mg\n0.800153 0.000077 0.333989 Mg\n0.199925 0.000077 0.333989 Mg\n0.199925 0.199848 0.333989 Mg\n0.999923 0.199848 0.333989 Mg\n0.999923 0.800076 0.333989 Mg\n0.800153 0.800076 0.333989 Mg\n0.066487 0.132973 0.500000 Mg\n0.666496 0.133155 0.500000 Mg\n0.466660 0.133156 0.500000 Mg\n0.266647 0.133324 0.500000 Mg\n0.866676 0.133324 0.500000 Mg\n0.266604 0.333275 0.500000 Mg\n0.066672 0.333276 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.466660 0.333504 0.500000 Mg\n0.866844 0.333504 0.500000 Mg\n0.666496 0.533340 0.500000 Mg\n0.866844 0.533341 0.500000 Mg\n0.266590 0.533179 0.500000 Mg\n0.066690 0.533344 0.500000 Mg\n0.466655 0.533344 0.500000 Mg\n0.866676 0.733353 0.500000 Mg\n0.466821 0.733410 0.500000 Mg\n0.266590 0.733410 0.500000 Mg\n0.666725 0.733397 0.500000 Mg\n0.066672 0.733397 0.500000 Mg\n0.466655 0.933310 0.500000 Mg\n0.266604 0.933328 0.500000 Mg\n0.666725 0.933328 0.500000 Mg\n0.867027 0.933513 0.500000 Mg\n0.066487 0.933513 0.500000 Mg\n0.800153 0.000077 0.666011 Mg\n0.199925 0.000077 0.666011 Mg\n0.199925 0.199848 0.666011 Mg\n0.999923 0.199848 0.666011 Mg\n0.999923 0.800076 0.666011 Mg\n0.800153 0.800076 0.666011 Mg\n0.399886 0.600113 0.666999 Mg\n0.200226 0.600113 0.666999 Mg\n0.399886 0.799774 0.666999 Mg\n0.399857 0.999983 0.666853 Mg\n0.600126 0.999983 0.666853 Mg\n0.000017 0.399874 0.666853 Mg\n0.399857 0.399874 0.666853 Mg\n0.000017 0.600143 0.666853 Mg\n0.600126 0.600143 0.666853 Mg\n0.600129 0.200257 0.667031 Mg\n0.799743 0.399871 0.667031 Mg\n0.600129 0.399872 0.667031 Mg\n0.400023 0.200012 0.666945 Mg\n0.799988 0.200012 0.666945 Mg\n0.799988 0.599977 0.666945 Mg\n-0.000000 -0.000000 0.666885 Mg\n0.199850 0.399699 0.667225 Mg\n0.600301 0.800150 0.667225 Mg\n0.199850 0.800150 0.667225 Mg\n0.066839 0.133677 0.831649 Mg\n0.866322 0.933160 0.831649 Mg\n0.066839 0.933161 0.831649 Mg\n0.866343 0.133657 0.832706 Mg\n0.267315 0.133657 0.832706 Mg\n0.866343 0.732685 0.832706 Mg\n0.066821 0.533411 0.833570 Mg\n0.466589 0.533411 0.833570 Mg\n0.466589 0.933179 0.833570 Mg\n0.666667 0.333333 0.833555 Mg\n0.266553 0.533104 0.833637 Mg\n0.266553 0.733447 0.833637 Mg\n0.466896 0.733447 0.833637 Mg\n0.466778 0.133354 0.833713 Mg\n0.666576 0.133354 0.833713 Mg\n0.866646 0.333424 0.833713 Mg\n0.466778 0.333424 0.833713 Mg\n0.666576 0.533222 0.833713 Mg\n0.866646 0.533222 0.833713 Mg\n0.266540 0.332763 0.833829 Mg\n0.066224 0.332764 0.833829 Mg\n0.667236 0.733460 0.833829 Mg\n0.066224 0.733460 0.833829 Mg\n0.266540 0.933776 0.833829 Mg\n0.667236 0.933776 0.833829 Mg\n-0.000000 -0.000000 0.000000 Sb\n",
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"spacegroup": 187
}
]
}