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{
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{
"id": "mp-1041411",
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"structure_string": "Ca2 Bi8 O18\n1.0\n5.793956 0.000000 0.000000\n0.000000 8.438856 0.000000\n0.000000 7.589062 8.853244\nCa Bi O\n2 8 18\ndirect\n0.236741 0.000000 0.250000 Ca\n0.763259 0.000000 0.750000 Ca\n0.689928 0.791322 0.555584 Bi\n0.244739 0.610593 0.858749 Bi\n0.755261 0.610593 0.358749 Bi\n0.310072 0.791322 0.055584 Bi\n0.689928 0.208678 0.944416 Bi\n0.755261 0.389407 0.141251 Bi\n0.310072 0.208678 0.444416 Bi\n0.244739 0.389407 0.641251 Bi\n0.531119 0.500000 0.750000 O\n0.468881 0.500000 0.250000 O\n0.906752 0.206491 0.804307 O\n0.046728 0.273645 0.538037 O\n0.046728 0.726355 0.961963 O\n0.906752 0.793509 0.695693 O\n0.093248 0.793509 0.195693 O\n0.953272 0.726355 0.461963 O\n0.953272 0.273645 0.038037 O\n0.093248 0.206491 0.304307 O\n0.479116 0.287370 0.056301 O\n0.591739 0.892868 0.134266 O\n0.591739 0.107132 0.365734 O\n0.479116 0.712630 0.443699 O\n0.520884 0.287370 0.556301 O\n0.408261 0.107132 0.865734 O\n0.408261 0.892868 0.634266 O\n0.520884 0.712630 0.943699 O\n",
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{
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"structure_string": "Ho4 Ta12 O36\n1.0\n6.463852 0.000000 0.000000\n0.000000 7.633388 0.000000\n0.000000 0.000000 12.586384\nHo Ta O\n4 12 36\ndirect\n0.056239 0.250000 0.463416 Ho\n0.443761 0.750000 0.963416 Ho\n0.556239 0.250000 0.036584 Ho\n0.943761 0.750000 0.536584 Ho\n0.000000 0.000000 0.000000 Ta\n0.000000 0.500000 0.000000 Ta\n0.204926 0.003013 0.712861 Ta\n0.204926 0.496987 0.712861 Ta\n0.295074 0.503013 0.212861 Ta\n0.295074 0.996987 0.212861 Ta\n0.500000 0.000000 0.500000 Ta\n0.500000 0.500000 0.500000 Ta\n0.704926 0.003013 0.787139 Ta\n0.704926 0.496987 0.787139 Ta\n0.795074 0.503013 0.287139 Ta\n0.795074 0.996987 0.287139 Ta\n0.016232 0.042853 0.842901 O\n0.016232 0.457147 0.842901 O\n0.079609 0.750000 0.974714 O\n0.103380 0.036957 0.332381 O\n0.103380 0.463043 0.332381 O\n0.164525 0.250000 0.670032 O\n0.203710 0.750000 0.695739 O\n0.205349 0.535610 0.536668 O\n0.205349 0.964390 0.536668 O\n0.294651 0.035610 0.036668 O\n0.294651 0.464390 0.036668 O\n0.296290 0.250000 0.195739 O\n0.335475 0.750000 0.170032 O\n0.396620 0.536957 0.832381 O\n0.396620 0.963043 0.832381 O\n0.420391 0.250000 0.474714 O\n0.483768 0.542853 0.342901 O\n0.483768 0.957147 0.342901 O\n0.516232 0.042853 0.657099 O\n0.516232 0.457147 0.657099 O\n0.579609 0.750000 0.525286 O\n0.603380 0.036957 0.167619 O\n0.603380 0.463043 0.167619 O\n0.664525 0.250000 0.829968 O\n0.703710 0.750000 0.804261 O\n0.705349 0.535610 0.963332 O\n0.705349 0.964390 0.963332 O\n0.794651 0.035610 0.463332 O\n0.794651 0.464390 0.463332 O\n0.796290 0.250000 0.304261 O\n0.835475 0.750000 0.329968 O\n0.896620 0.536957 0.667619 O\n0.896620 0.963043 0.667619 O\n0.920391 0.250000 0.025286 O\n0.983768 0.542853 0.157099 O\n0.983768 0.957147 0.157099 O\n",
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"volume": 621.0259093758611,
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"formula_full": "Ho4 Ta12 O36",
"formula_reduced": "HoTa3O9",
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},
{
"id": "mp-1220154",
"created_at": "2022-09-04T14:42:59.212802Z",
"structure_string": "Nd4 U8 S20\n1.0\n7.433873 0.000000 0.000000\n0.000000 8.009299 0.000000\n0.000000 0.000000 11.786078\nNd U S\n4 8 20\ndirect\n0.024002 0.499799 0.822414 Nd\n0.975998 0.999799 0.177586 Nd\n0.524002 0.999799 0.677586 Nd\n0.475998 0.499799 0.322414 Nd\n0.574910 0.249589 0.992151 U\n0.925090 0.249589 0.492151 U\n0.425090 0.749589 0.007849 U\n0.074910 0.749589 0.507849 U\n0.479934 0.001456 0.319985 U\n0.520066 0.501456 0.680015 U\n0.979934 0.501456 0.180015 U\n0.020066 0.001456 0.819985 U\n0.342948 0.042448 0.099301 S\n0.169989 0.454574 0.594788 S\n0.657052 0.542448 0.900699 S\n0.830011 0.954574 0.405212 S\n0.669989 0.954574 0.905212 S\n0.842948 0.542448 0.400699 S\n0.330011 0.454574 0.094788 S\n0.157052 0.042448 0.599301 S\n0.699681 0.250944 0.215905 S\n0.800319 0.250944 0.715905 S\n0.300319 0.750944 0.784095 S\n0.199681 0.750944 0.284095 S\n0.329660 0.249711 0.812798 S\n0.170340 0.249711 0.312798 S\n0.670340 0.749711 0.187202 S\n0.829660 0.749711 0.687202 S\n0.959436 0.251479 0.998948 S\n0.540564 0.251479 0.498948 S\n0.040564 0.751479 0.001052 S\n0.459436 0.751479 0.501052 S\n",
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"elements": [
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"U",
"S"
],
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"density": 7.388775806782955,
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"volume": 701.7443992698319,
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"formula_full": "Nd4 U8 S20",
"formula_reduced": "NdU2S5",
"formula_anonymous": "AB2C5",
"energy": -254.02027383,
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"spacegroup": 33
},
{
"id": "mp-676645",
"created_at": "2022-09-04T14:42:59.223299Z",
"structure_string": "Ga2 Hg12 Te15\n1.0\n6.985768 4.031924 0.000000\n-6.985768 4.031924 0.000000\n0.000000 2.682574 18.796462\nGa Hg Te\n2 12 15\ndirect\n0.266172 0.932916 0.201549 Ga\n0.932916 0.266172 0.201549 Ga\n0.005398 0.005398 0.008520 Hg\n0.399899 0.399899 0.803070 Hg\n0.663850 0.321735 0.008488 Hg\n0.797505 0.797505 0.596370 Hg\n0.064580 0.732353 0.802724 Hg\n0.228964 0.228964 0.390906 Hg\n0.321735 0.663850 0.008488 Hg\n0.467616 0.137858 0.597219 Hg\n0.732353 0.064580 0.802724 Hg\n0.844107 0.536411 0.390839 Hg\n0.137858 0.467616 0.597219 Hg\n0.536411 0.844107 0.390839 Hg\n0.354078 0.354078 0.956270 Te\n0.749983 0.749983 0.749566 Te\n0.008367 0.681297 0.955979 Te\n0.150356 0.150356 0.543948 Te\n0.416404 0.083138 0.750841 Te\n0.559320 0.559320 0.322778 Te\n0.681297 0.008367 0.955979 Te\n0.820671 0.485107 0.543920 Te\n0.966118 0.966118 0.162339 Te\n0.083138 0.416404 0.750841 Te\n0.218662 0.885388 0.344262 Te\n0.485107 0.820671 0.543920 Te\n0.612725 0.258999 0.162296 Te\n0.885388 0.218662 0.344262 Te\n0.258999 0.612725 0.162296 Te\n",
"nsites": 29,
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"elements": [
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"Hg",
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],
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"volume": 1058.8455175048498,
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"formula_full": "Ga2 Hg12 Te15",
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"spacegroup": 8
},
{
"id": "mp-1186253",
"created_at": "2022-09-04T14:42:59.242933Z",
"structure_string": "Nd2 Mg1 Cd1\n1.0\n0.000000 3.867736 3.867736\n3.867736 0.000000 3.867736\n3.867736 3.867736 0.000000\nNd Mg Cd\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Nd\n0.250000 0.250000 0.250000 Nd\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Cd\n",
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"formula_full": "Nd2 Mg1 Cd1",
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{
"id": "mp-1003641",
"created_at": "2022-09-04T14:42:59.216850Z",
"structure_string": "Mg8 Mn16 O32\n1.0\n5.691713 0.000000 0.000000\n0.000000 11.270925 0.000000\n0.000000 10.715773 11.623513\nMg Mn O\n8 16 32\ndirect\n0.113620 0.388317 0.174142 Mg\n0.388969 0.745343 0.075301 Mg\n0.388969 0.254657 0.424699 Mg\n0.113620 0.611683 0.325858 Mg\n0.611031 0.745343 0.575301 Mg\n0.886380 0.388317 0.674142 Mg\n0.886380 0.611683 0.825858 Mg\n0.611031 0.254657 0.924699 Mg\n0.877212 0.729752 0.936856 Mn\n0.380634 0.692897 0.931873 Mn\n0.872869 0.913683 0.140560 Mn\n0.379352 0.917124 0.149960 Mn\n0.379352 0.082876 0.350040 Mn\n0.872869 0.086317 0.359440 Mn\n0.380634 0.307103 0.568127 Mn\n0.877212 0.270248 0.563144 Mn\n0.122788 0.729752 0.436856 Mn\n0.619366 0.692897 0.431873 Mn\n0.127131 0.913683 0.640560 Mn\n0.620648 0.917124 0.649960 Mn\n0.127131 0.086317 0.859440 Mn\n0.620648 0.082876 0.850040 Mn\n0.122788 0.270248 0.063144 Mn\n0.619366 0.307103 0.068127 Mn\n0.113328 0.267760 0.658905 O\n0.645652 0.266027 0.660141 O\n0.118330 0.952761 0.382009 O\n0.632401 0.931862 0.400050 O\n0.118330 0.047239 0.117991 O\n0.632401 0.068138 0.099950 O\n0.113328 0.732240 0.841095 O\n0.645652 0.733973 0.839859 O\n0.354348 0.266027 0.160141 O\n0.886672 0.267760 0.158905 O\n0.367599 0.931862 0.900050 O\n0.881670 0.952761 0.882009 O\n0.881670 0.047239 0.617991 O\n0.367599 0.068138 0.599950 O\n0.886672 0.732240 0.341095 O\n0.354348 0.733973 0.339859 O\n0.850882 0.621759 0.552074 O\n0.385111 0.637493 0.540654 O\n0.386468 0.807119 0.637802 O\n0.858174 0.780331 0.656050 O\n0.385111 0.362507 0.959346 O\n0.850882 0.378241 0.947926 O\n0.858174 0.219669 0.843950 O\n0.386468 0.192881 0.862198 O\n0.149118 0.621759 0.052074 O\n0.614889 0.637493 0.040654 O\n0.141826 0.780331 0.156050 O\n0.613532 0.807119 0.137802 O\n0.149118 0.378241 0.447926 O\n0.614889 0.362507 0.459346 O\n0.141826 0.219669 0.343950 O\n0.613532 0.192881 0.362198 O\n",
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"formula_full": "Mg8 Mn16 O32",
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"updated_at": "2021-11-28T01:36:07.148000Z",
"spacegroup": 13
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{
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"created_at": "2022-09-04T14:42:59.228994Z",
"structure_string": "V4 N3\n1.0\n-2.043907 2.043907 4.014390\n2.043907 -2.043907 4.014390\n2.043907 2.043907 -4.014390\nV N\n4 3\ndirect\n0.000000 0.500000 0.500000 V\n0.252312 0.252312 0.000000 V\n0.500000 0.000000 0.500000 V\n0.747688 0.747688 0.000000 V\n0.750000 0.250000 0.500000 N\n0.000000 0.000000 0.000000 N\n0.250000 0.750000 0.500000 N\n",
"nsites": 7,
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],
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"volume": 67.08135330765079,
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"formula_full": "V4 N3",
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{
"id": "mp-1233185",
"created_at": "2022-09-04T14:42:59.233166Z",
"structure_string": "Sr2 Mg1 Ti6 N2 O11\n1.0\n-0.000403 3.917841 -0.000005\n-7.568580 1.959685 -0.235694\n-1.214801 0.000264 9.337206\nSr Mg Ti N O\n2 1 6 2 11\ndirect\n0.527222 0.942642 0.733066 Sr\n0.441982 0.112628 0.229565 Sr\n0.711034 0.573937 0.963248 Mg\n0.120151 0.755793 0.117445 Ti\n0.165010 0.666515 0.425686 Ti\n0.240112 0.516181 0.743984 Ti\n0.764438 0.467767 0.254678 Ti\n0.825126 0.346490 0.572122 Ti\n0.888949 0.218986 0.916988 Ti\n0.230532 0.535504 0.250094 N\n0.831636 0.333482 0.086264 N\n0.059497 0.877077 0.300506 O\n0.129336 0.737727 0.632826 O\n0.177784 0.640499 0.928472 O\n0.625201 0.745842 0.113118 O\n0.689745 0.616975 0.444487 O\n0.756833 0.482724 0.767336 O\n0.298650 0.399429 0.555915 O\n0.371753 0.253313 0.864522 O\n0.868480 0.260171 0.381005 O\n0.930568 0.135840 0.682075 O\n0.003287 0.990489 0.991295 O\n",
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{
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{
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