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{
"id": "mp-1179866",
"created_at": "2022-09-04T14:45:40.308262Z",
"structure_string": "Pr6 C2 Br10\n1.0\n7.726677 0.000000 0.000000\n-2.558569 8.852887 0.000000\n-1.222593 -3.417719 8.544362\nPr C Br\n6 2 10\ndirect\n0.887619 0.957638 0.232690 Pr\n0.112381 0.042362 0.767310 Pr\n0.025222 0.717167 0.915063 Pr\n0.974778 0.282833 0.084937 Pr\n0.607298 0.842990 0.795478 Pr\n0.392702 0.157010 0.204522 Pr\n0.908031 0.965504 0.953487 C\n0.091969 0.034496 0.046513 C\n0.744014 0.913968 0.532264 Br\n0.255986 0.086032 0.467736 Br\n0.455661 0.820167 0.084557 Br\n0.544339 0.179833 0.915443 Br\n0.826103 0.273010 0.362509 Br\n0.173897 0.726990 0.637491 Br\n0.908752 0.627870 0.176791 Br\n0.091248 0.372130 0.823209 Br\n0.644617 0.524119 0.716510 Br\n0.355383 0.475881 0.283490 Br\n",
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"spacegroup": 2
},
{
"id": "mp-1105305",
"created_at": "2022-09-04T14:45:40.319836Z",
"structure_string": "Nd1 Mn3 V4 O12\n1.0\n-3.786930 3.786930 3.786930\n3.786930 -3.786930 3.786930\n3.786930 3.786930 -3.786930\nNd Mn V O\n1 3 4 12\ndirect\n0.000000 0.000000 0.000000 Nd\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.500000 V\n0.500000 0.000000 0.000000 V\n0.000000 0.500000 0.000000 V\n0.500000 0.500000 0.500000 V\n0.296376 0.107985 0.811610 O\n0.703624 0.892014 0.188390 O\n0.703624 0.515234 0.811610 O\n0.296376 0.484766 0.188390 O\n0.107985 0.811610 0.296376 O\n0.892014 0.188390 0.703624 O\n0.515234 0.811610 0.703624 O\n0.484766 0.188390 0.296376 O\n0.811610 0.296376 0.107985 O\n0.188390 0.703624 0.892014 O\n0.811610 0.703624 0.515234 O\n0.188390 0.296376 0.484766 O\n",
"nsites": 20,
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"elements": [
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"chemical_system": "Mn-Nd-O-V",
"density": 5.387687183549618,
"density_atomic": 0.09206788616474534,
"volume": 217.2310110847142,
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"formula_full": "Nd1 Mn3 V4 O12",
"formula_reduced": "NdMn3V4O12",
"formula_anonymous": "AB3C4D12",
"energy": -177.98471833000002,
"energy_per_atom": -8.8992359165,
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"updated_at": "2021-11-28T01:37:08.490000Z",
"spacegroup": 204
},
{
"id": "mp-1173266",
"created_at": "2022-09-04T14:45:40.480994Z",
"structure_string": "Sr4 La4 Mg2 Ru2 O16\n1.0\n3.664319 -0.104296 -1.417275\n-1.706810 14.673264 -5.644892\n0.573325 0.573407 6.882617\nSr La Mg Ru O\n4 4 2 2 16\ndirect\n0.351083 0.088126 0.705710 Sr\n0.350654 0.341353 0.713481 Sr\n0.648917 0.161874 0.294290 Sr\n0.649346 0.908647 0.286519 Sr\n0.348004 0.587034 0.728071 La\n0.352172 0.832092 0.717565 La\n0.647828 0.417908 0.282435 La\n0.651996 0.662966 0.271929 La\n0.001918 0.750246 0.002432 Mg\n0.998082 0.499754 0.997568 Mg\n0.999919 0.000398 0.998074 Ru\n0.000081 0.249602 0.001926 Ru\n0.000000 0.125000 0.000000 O\n0.005867 0.374930 0.010262 O\n0.000000 0.625000 0.000000 O\n0.994133 0.875070 0.989738 O\n0.159900 0.039045 0.325656 O\n0.156983 0.294866 0.330566 O\n0.162291 0.539059 0.360069 O\n0.165384 0.785492 0.352242 O\n0.498340 0.998385 0.994562 O\n0.501660 0.251615 0.005438 O\n0.504909 0.501500 0.011547 O\n0.495091 0.748500 0.988453 O\n0.840100 0.210955 0.674344 O\n0.834616 0.464508 0.647758 O\n0.837709 0.710941 0.639931 O\n0.843017 0.955134 0.669434 O\n",
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"elements": [
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],
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"density": 5.949318257954875,
"density_atomic": 0.07100394076959944,
"volume": 394.3443095765227,
"volume_molar": 8.481417643481556,
"formula_full": "Sr4 La4 Mg2 Ru2 O16",
"formula_reduced": "Sr2La2MgRuO8",
"formula_anonymous": "ABC2D2E8",
"energy": -212.09811546,
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"updated_at": "2021-11-28T01:36:59.134000Z",
"spacegroup": 2
},
{
"id": "mp-2598",
"created_at": "2022-09-04T14:45:40.509101Z",
"structure_string": "Ta5 Sb4\n1.0\n-5.173046 5.173046 1.792564\n5.173046 -5.173046 1.792564\n5.173046 5.173046 -1.792564\nTa Sb\n5 4\ndirect\n0.371952 0.313376 0.685328 Ta\n0.686624 0.371952 0.058576 Ta\n0.313376 0.628048 0.941424 Ta\n0.628048 0.686624 0.314672 Ta\n0.000000 0.000000 0.000000 Ta\n0.296187 0.052178 0.348365 Sb\n0.947822 0.296187 0.244009 Sb\n0.052178 0.703813 0.755991 Sb\n0.703813 0.947822 0.651635 Sb\n",
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"elements": [
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"density": 12.04459383635046,
"density_atomic": 0.04690457090695368,
"volume": 191.8789539265508,
"volume_molar": 12.839134104747153,
"formula_full": "Ta5 Sb4",
"formula_reduced": "Ta5Sb4",
"formula_anonymous": "A4B5",
"energy": -78.03663446,
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"updated_at": "2021-11-28T01:37:12.978000Z",
"spacegroup": 87
},
{
"id": "mp-1018636",
"created_at": "2022-09-04T14:45:40.663953Z",
"structure_string": "Sn1 Pd3 C1\n1.0\n4.252861 0.000000 0.000000\n0.000000 4.252861 0.000000\n0.000000 0.000000 4.252861\nSn Pd C\n1 3 1\ndirect\n0.000000 0.000000 0.000000 Sn\n0.500000 0.000000 0.500000 Pd\n0.000000 0.500000 0.500000 Pd\n0.500000 0.500000 0.000000 Pd\n0.500000 0.500000 0.500000 C\n",
"nsites": 5,
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"elements": [
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],
"chemical_system": "C-Pd-Sn",
"density": 9.714029519183192,
"density_atomic": 0.06500195800790168,
"volume": 76.92075982376096,
"volume_molar": 9.264552860496826,
"formula_full": "Sn1 Pd3 C1",
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"formula_anonymous": "ABC3",
"energy": -28.17831018,
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"updated_at": "2021-11-28T01:37:04.413000Z",
"spacegroup": 221
},
{
"id": "mp-1075953",
"created_at": "2022-09-04T14:45:40.749566Z",
"structure_string": "K5 Na3 Ta5 Nb3 O24\n1.0\n-8.038554 0.000000 0.000000\n-0.000212 -8.039195 0.000000\n-0.000198 -0.000173 8.039985\nK Na Ta Nb O\n5 3 5 3 24\ndirect\n0.749954 0.749950 0.250142 K\n0.749959 0.749952 0.749861 K\n0.749954 0.250051 0.250135 K\n0.749954 0.250037 0.749860 K\n0.250054 0.250052 0.749863 K\n0.250006 0.749992 0.250024 Na\n0.250006 0.749993 0.749975 Na\n0.250006 0.250007 0.250024 Na\n0.000714 0.999764 0.000234 Ta\n0.499281 0.999764 0.000240 Ta\n0.000723 0.999761 0.499762 Ta\n0.000711 0.500236 0.000240 Ta\n0.499286 0.500236 0.000238 Ta\n0.499310 0.999769 0.499771 Nb\n0.000708 0.500229 0.499771 Nb\n0.499285 0.500234 0.499773 Nb\n0.001493 0.750081 0.000070 O\n0.498504 0.750008 0.000070 O\n0.001492 0.751055 0.499933 O\n0.498524 0.750077 0.499936 O\n0.000863 0.249918 0.000719 O\n0.499136 0.249993 0.000722 O\n0.000856 0.248935 0.499280 O\n0.499158 0.249920 0.499288 O\n0.001496 0.999929 0.249838 O\n0.498512 0.999935 0.248859 O\n0.000864 0.999280 0.750168 O\n0.499145 0.999283 0.751156 O\n0.001488 0.500067 0.248859 O\n0.498508 0.500066 0.248791 O\n0.000853 0.500716 0.751155 O\n0.499145 0.500719 0.751225 O\n0.750084 0.999926 0.000073 O\n0.249924 0.999295 0.000705 O\n0.751075 0.999932 0.499930 O\n0.248962 0.999294 0.499294 O\n0.750006 0.500074 0.000071 O\n0.249993 0.500707 0.000708 O\n0.750082 0.500067 0.499934 O\n0.249925 0.500700 0.499302 O\n",
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"Ta",
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"O"
],
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"density": 5.854722265601164,
"density_atomic": 0.07698644331500581,
"volume": 519.5719957646543,
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"formula_full": "K5 Na3 Ta5 Nb3 O24",
"formula_reduced": "K5Na3Ta5Nb3O24",
"formula_anonymous": "A3B3C5D5E24",
"energy": -336.94778971,
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"updated_at": "2021-11-28T01:37:13.824000Z",
"spacegroup": 1
},
{
"id": "mp-613838",
"created_at": "2022-09-04T14:45:40.981050Z",
"structure_string": "Eu2 Mg6 Ge6\n1.0\n2.243212 -15.466498 0.000000\n2.243212 15.466498 0.000000\n0.000000 0.000000 4.611483\nEu Mg Ge\n2 6 6\ndirect\n0.055969 0.944031 0.750000 Eu\n0.944031 0.055969 0.250000 Eu\n0.852528 0.147472 0.750000 Mg\n0.645871 0.354129 0.750000 Mg\n0.147472 0.852528 0.250000 Mg\n0.250477 0.749523 0.250000 Mg\n0.354129 0.645871 0.250000 Mg\n0.749523 0.250477 0.750000 Mg\n0.483751 0.516249 0.750000 Ge\n0.402923 0.597077 0.750000 Ge\n0.198842 0.801158 0.750000 Ge\n0.516249 0.483751 0.250000 Ge\n0.801158 0.198842 0.250000 Ge\n0.597077 0.402923 0.250000 Ge\n",
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],
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"density": 4.595712028854765,
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"volume": 319.9874289489125,
"volume_molar": 13.764352418291788,
"formula_full": "Eu2 Mg6 Ge6",
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"formula_anonymous": "AB3C3",
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{
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"created_at": "2022-09-04T14:45:40.336775Z",
"structure_string": "Na8 Mn4 F20\n1.0\n5.332293 0.000000 0.000000\n0.000000 7.852962 0.000000\n0.000000 3.535400 10.435390\nNa Mn F\n8 4 20\ndirect\n0.943248 0.345330 0.319750 Na\n0.443248 0.654670 0.180250 Na\n0.056752 0.654670 0.680249 Na\n0.556752 0.345330 0.819751 Na\n0.487228 0.148849 0.131598 Na\n0.987228 0.851151 0.368402 Na\n0.512772 0.851151 0.868402 Na\n0.012772 0.148849 0.631598 Na\n0.500000 0.500000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.743132 0.494335 0.626434 F\n0.243132 0.505665 0.873566 F\n0.256868 0.505665 0.373566 F\n0.756868 0.494335 0.126434 F\n0.718788 0.621458 0.364630 F\n0.218788 0.378542 0.135370 F\n0.281212 0.378542 0.635370 F\n0.781212 0.621458 0.864630 F\n0.671558 0.250937 0.496760 F\n0.171558 0.749063 0.003240 F\n0.328442 0.749063 0.503240 F\n0.828442 0.250937 0.996760 F\n0.851287 0.046749 0.834005 F\n0.351287 0.953251 0.665995 F\n0.148713 0.953251 0.165995 F\n0.648713 0.046749 0.334005 F\n0.698805 0.890942 0.074093 F\n0.198805 0.109058 0.425907 F\n0.301195 0.109058 0.925907 F\n0.801195 0.890942 0.574093 F\n",
"nsites": 32,
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],
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"density": 2.9778897861444684,
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"volume": 436.9745920147495,
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"formula_full": "Na8 Mn4 F20",
"formula_reduced": "Na2MnF5",
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"energy": -179.43777743,
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"spacegroup": 14
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{
"id": "mp-1105165",
"created_at": "2022-09-04T14:45:40.373826Z",
"structure_string": "Sr4 Yb2 Mo2 O12\n1.0\n5.814734 0.000000 0.000000\n0.000000 5.887663 0.000000\n-5.773517 0.000000 8.249036\nSr Yb Mo O\n4 2 2 12\ndirect\n0.241777 0.460083 0.750333 Sr\n0.241777 0.039917 0.250333 Sr\n0.758223 0.539917 0.249667 Sr\n0.758223 0.960083 0.749667 Sr\n0.500000 0.500000 0.500000 Yb\n0.500000 0.000000 0.000000 Yb\n0.000000 0.000000 0.500000 Mo\n0.000000 0.500000 0.000000 Mo\n0.773255 0.191630 0.541829 O\n0.773255 0.308370 0.041829 O\n0.226745 0.808370 0.458171 O\n0.226745 0.691630 0.958171 O\n0.140632 0.229540 0.953783 O\n0.140632 0.270460 0.453783 O\n0.859368 0.770460 0.046217 O\n0.859368 0.729540 0.546217 O\n0.311757 0.024295 0.728891 O\n0.311757 0.475705 0.228891 O\n0.688243 0.975705 0.271109 O\n0.688243 0.524295 0.771109 O\n",
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"volume": 282.407349642562,
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"formula_full": "Sr4 Yb2 Mo2 O12",
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{
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{
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}
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}