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{
"id": "mp-1191810",
"created_at": "2022-09-04T14:48:08.731407Z",
"structure_string": "La8 Si12 Rh4\n1.0\n4.168467 -7.219997 0.000000\n4.168467 7.219997 0.000000\n0.000000 0.000000 8.609071\nLa Si Rh\n8 12 4\ndirect\n0.000000 0.000000 0.250000 La\n0.000000 0.000000 0.750000 La\n0.501325 0.498675 0.250000 La\n0.501325 0.002651 0.250000 La\n0.997349 0.498675 0.250000 La\n0.498675 0.501325 0.750000 La\n0.498675 0.997349 0.750000 La\n0.002651 0.501325 0.750000 La\n0.165914 0.834086 0.501280 Si\n0.165914 0.331828 0.501280 Si\n0.668172 0.834086 0.501280 Si\n0.834086 0.165914 0.498720 Si\n0.834086 0.668172 0.498720 Si\n0.331828 0.165914 0.498720 Si\n0.834086 0.165914 0.001280 Si\n0.834086 0.668172 0.001280 Si\n0.331828 0.165914 0.001280 Si\n0.165914 0.834086 0.998720 Si\n0.165914 0.331828 0.998720 Si\n0.668172 0.834086 0.998720 Si\n0.333333 0.666667 0.494853 Rh\n0.666667 0.333333 0.505147 Rh\n0.666667 0.333333 0.994853 Rh\n0.333333 0.666667 0.005147 Rh\n",
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{
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"spacegroup": 166
},
{
"id": "mp-1209666",
"created_at": "2022-09-04T14:48:08.732327Z",
"structure_string": "Rb4 La2 Ta12 Br30 O6\n1.0\n4.816766 -8.342883 0.000000\n4.816766 8.342883 0.000000\n0.000000 0.000000 18.260991\nRb La Ta Br O\n4 2 12 30 6\ndirect\n0.666667 0.333333 0.546133 Rb\n0.333333 0.666667 0.453867 Rb\n0.666667 0.333333 0.953867 Rb\n0.333333 0.666667 0.046133 Rb\n0.333333 0.666667 0.750000 La\n0.666667 0.333333 0.250000 La\n0.172255 0.189115 0.686354 Ta\n0.827745 0.810885 0.313646 Ta\n0.810885 0.983141 0.686354 Ta\n0.172255 0.983141 0.813646 Ta\n0.189115 0.016859 0.313646 Ta\n0.827745 0.016859 0.186354 Ta\n0.016859 0.827745 0.686354 Ta\n0.810885 0.827745 0.813646 Ta\n0.983141 0.172255 0.313646 Ta\n0.189115 0.172255 0.186354 Ta\n0.016859 0.189115 0.813646 Ta\n0.983141 0.810885 0.186354 Ta\n0.426525 0.213263 0.750000 Br\n0.573475 0.786737 0.250000 Br\n0.786737 0.213263 0.750000 Br\n0.213263 0.786737 0.250000 Br\n0.786737 0.573475 0.750000 Br\n0.213263 0.426525 0.250000 Br\n0.981154 0.203304 0.586848 Br\n0.018846 0.796696 0.413152 Br\n0.796696 0.777850 0.586848 Br\n0.981154 0.777850 0.913152 Br\n0.203304 0.222150 0.413152 Br\n0.018846 0.222150 0.086848 Br\n0.222150 0.018846 0.586848 Br\n0.796696 0.018846 0.913152 Br\n0.777850 0.981154 0.413152 Br\n0.203304 0.981154 0.086848 Br\n0.222150 0.203304 0.913152 Br\n0.777850 0.796696 0.086848 Br\n0.395988 0.469116 0.615865 Br\n0.604012 0.530884 0.384135 Br\n0.530884 0.926872 0.615865 Br\n0.395988 0.926872 0.884135 Br\n0.469116 0.073128 0.384135 Br\n0.604012 0.073128 0.115865 Br\n0.073128 0.604012 0.615865 Br\n0.530884 0.604012 0.884135 Br\n0.926872 0.395988 0.384135 Br\n0.469116 0.395988 0.115865 Br\n0.073128 0.469116 0.884135 Br\n0.926872 0.530884 0.115865 Br\n0.639030 0.819515 0.750000 O\n0.360970 0.180485 0.250000 O\n0.180485 0.819515 0.750000 O\n0.819515 0.180485 0.250000 O\n0.180485 0.360970 0.750000 O\n0.819515 0.639030 0.250000 O\n",
"nsites": 54,
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"elements": [
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"volume": 1467.6619663288043,
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"formula_full": "Rb4 La2 Ta12 Br30 O6",
"formula_reduced": "Rb2LaTa6(Br5O)3",
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"energy": -335.62905188,
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"spacegroup": 163
},
{
"id": "mp-1198759",
"created_at": "2022-09-04T14:48:08.738774Z",
"structure_string": "P8 N8 O24\n1.0\n-5.366639 -5.391994 0.000000\n-5.366639 5.391994 0.000000\n0.000000 0.000000 -12.466894\nP N O\n8 8 24\ndirect\n0.040422 0.959578 0.843019 P\n0.959578 0.040422 0.156981 P\n0.459578 0.540422 0.343019 P\n0.540422 0.459578 0.656981 P\n0.209661 0.209661 0.000000 P\n0.709661 0.709661 0.500000 P\n0.790339 0.790339 0.000000 P\n0.290339 0.290339 0.500000 P\n0.525725 0.974275 0.750000 N\n0.974275 0.525725 0.250000 N\n0.474275 0.025725 0.250000 N\n0.025725 0.474275 0.750000 N\n0.314704 0.685296 0.042215 N\n0.685296 0.314704 0.957785 N\n0.185296 0.814704 0.542215 N\n0.814704 0.185296 0.457785 N\n0.908718 0.091282 0.802836 O\n0.091282 0.908718 0.197164 O\n0.591282 0.408718 0.302836 O\n0.408718 0.591282 0.697164 O\n0.132161 0.867839 0.752126 O\n0.867839 0.132161 0.247874 O\n0.367839 0.632161 0.252126 O\n0.632161 0.367839 0.747874 O\n0.195137 0.381404 0.940443 O\n0.381404 0.195137 0.059557 O\n0.881404 0.695137 0.440443 O\n0.695137 0.881404 0.559557 O\n0.804863 0.618596 0.059557 O\n0.618596 0.804863 0.940443 O\n0.118596 0.304863 0.559557 O\n0.304863 0.118596 0.440443 O\n0.186975 0.044102 0.920616 O\n0.044102 0.186975 0.079384 O\n0.544102 0.686975 0.420616 O\n0.686975 0.544102 0.579384 O\n0.813025 0.955898 0.079384 O\n0.955898 0.813025 0.920616 O\n0.455898 0.313025 0.579384 O\n0.313025 0.455898 0.420616 O\n",
"nsites": 40,
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"elements": [
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"chemical_system": "N-O-P",
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"formula_full": "P8 N8 O24",
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"energy": -250.18492674,
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},
{
"id": "mp-1043738",
"created_at": "2022-09-04T14:48:08.741966Z",
"structure_string": "Ti2 Te2 P6 O24\n1.0\n8.936335 -0.027759 -0.019359\n4.695520 7.603350 -0.019359\n4.695520 2.609428 7.141582\nTi Te P O\n2 2 6 24\ndirect\n0.139065 0.139065 0.139065 Ti\n0.639065 0.639065 0.639065 Ti\n0.356386 0.356386 0.356386 Te\n0.856386 0.856386 0.856386 Te\n0.034353 0.459977 0.750112 P\n0.459977 0.750112 0.034353 P\n0.750112 0.034353 0.459977 P\n0.250112 0.959977 0.534353 P\n0.534353 0.250112 0.959977 P\n0.959977 0.534353 0.250112 P\n0.128628 0.522319 0.272103 O\n0.272103 0.128628 0.522319 O\n0.061256 0.285107 0.923398 O\n0.522319 0.272103 0.128628 O\n0.022319 0.628628 0.772103 O\n0.220568 0.439671 0.579320 O\n0.285107 0.923398 0.061256 O\n0.439671 0.579320 0.220568 O\n0.212802 0.999720 0.366960 O\n0.579320 0.220568 0.439671 O\n0.079320 0.939671 0.720568 O\n0.366960 0.212802 0.999720 O\n0.628628 0.772103 0.022319 O\n0.923398 0.061256 0.285107 O\n0.423398 0.785107 0.561256 O\n0.772103 0.022319 0.628628 O\n0.561256 0.423398 0.785107 O\n0.720568 0.079320 0.939671 O\n0.785107 0.561256 0.423398 O\n0.999720 0.366960 0.212802 O\n0.499720 0.712802 0.866960 O\n0.939671 0.720568 0.079320 O\n0.712802 0.866960 0.499720 O\n0.866960 0.499720 0.712802 O\n",
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"formula_full": "Ti2 Te2 P6 O24",
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{
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"structure_string": "Na1 Mn3 V4 O12\n1.0\n-3.742249 3.769956 -3.741616\n3.769169 -3.743995 -3.742550\n-3.715895 -3.717630 -3.715695\nNa Mn V O\n1 3 4 12\ndirect\n0.000003 0.000001 0.999999 Na\n0.500010 0.000024 0.499974 Mn\n0.499946 0.499998 0.000043 Mn\n0.999975 0.499957 0.500001 Mn\n0.999996 0.999986 0.500005 V\n0.000003 0.500006 0.999988 V\n0.500017 0.500010 0.500006 V\n0.500006 0.000011 0.999996 V\n0.118826 0.806871 0.700038 O\n0.492473 0.186254 0.690289 O\n0.507534 0.813749 0.309708 O\n0.881184 0.193134 0.299961 O\n0.687939 0.880950 0.818993 O\n0.693704 0.507506 0.182558 O\n0.306298 0.492495 0.817446 O\n0.312064 0.119055 0.181009 O\n0.193299 0.311971 0.506964 O\n0.813726 0.306148 0.876607 O\n0.186283 0.693850 0.123389 O\n0.806714 0.688024 0.493026 O\n",
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{
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"structure_string": "Li5 Cr6 P5 O24\n1.0\n-6.508302 0.000000 0.000000\n-0.030621 -6.784854 0.000000\n3.248078 3.233235 9.504938\nLi Cr P O\n5 6 5 24\ndirect\n0.235461 0.233600 0.476224 Li\n0.279078 0.770966 0.522542 Li\n0.505042 0.484910 0.983616 Li\n0.981191 0.491219 0.961917 Li\n0.510190 0.016337 0.028269 Li\n0.640615 0.623497 0.752309 Cr\n0.560668 0.129602 0.757023 Cr\n0.874724 0.364329 0.249533 Cr\n0.128451 0.132327 0.753568 Cr\n0.769675 0.768003 0.536422 Cr\n0.368246 0.881642 0.244684 Cr\n0.995006 0.003957 0.001265 P\n0.233930 0.623996 0.750810 P\n0.872426 0.760837 0.248404 P\n0.742950 0.242695 0.494004 P\n0.369511 0.485925 0.245048 P\n0.900390 0.774722 0.919666 O\n0.616350 0.857871 0.679703 O\n0.684702 0.387094 0.817993 O\n0.196532 0.380886 0.280386 O\n0.322631 0.526400 0.624302 O\n0.447418 0.723967 0.877185 O\n0.420543 0.163098 0.885942 O\n0.291135 0.089748 0.621213 O\n0.080067 0.897039 0.280205 O\n0.845546 0.102768 0.090434 O\n0.838383 0.548808 0.126020 O\n0.092560 0.796514 0.712274 O\n0.128758 0.455191 0.788316 O\n0.911610 0.675445 0.379519 O\n0.899345 0.252146 0.410236 O\n0.988950 0.142038 0.905970 O\n0.840004 0.107472 0.591440 O\n0.664018 0.867942 0.217812 O\n0.551369 0.351237 0.219750 O\n0.730648 0.471187 0.579997 O\n0.506586 0.142892 0.408840 O\n0.456845 0.699489 0.371595 O\n0.281969 0.574303 0.118657 O\n0.236474 0.997899 0.086903 O\n",
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{
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"structure_string": "Tm1 Mg5\n1.0\n1.696521 6.099730 0.000000\n-1.696521 6.099730 0.000000\n0.000000 2.076682 7.097724\nTm Mg\n1 5\ndirect\n0.621022 0.621022 0.257666 Tm\n0.986097 0.986097 0.009727 Mg\n0.288656 0.288656 0.924443 Mg\n0.658056 0.658056 0.685770 Mg\n0.947278 0.947278 0.604566 Mg\n0.332225 0.332225 0.351161 Mg\n",
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{
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