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{
"id": "mp-1080142",
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{
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{
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"structure_string": "Na1 Nd1 Nb4 O12\n1.0\n-2.810314 2.810314 8.021477\n2.810314 -2.810314 8.021477\n2.810314 2.810314 -8.021477\nNa Nd Nb O\n1 1 4 12\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.000000 Nd\n0.628972 0.128972 0.500000 Nb\n0.128972 0.628972 0.500000 Nb\n0.871028 0.371028 0.500000 Nb\n0.371028 0.871028 0.500000 Nb\n0.855757 0.855757 0.483534 O\n0.372223 0.372223 0.516466 O\n0.144243 0.144243 0.516466 O\n0.627777 0.627777 0.483534 O\n0.372223 0.855757 0.000000 O\n0.855757 0.372223 0.000000 O\n0.627777 0.144243 0.000000 O\n0.144243 0.627777 0.000000 O\n0.750000 0.250000 0.500000 O\n0.250000 0.750000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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"formula_full": "Na1 Nd1 Nb4 O12",
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"spacegroup": 139
},
{
"id": "mp-727831",
"created_at": "2022-09-04T14:40:13.617294Z",
"structure_string": "K4 Sb8 S14 O2\n1.0\n7.327004 0.000000 0.000000\n2.068653 9.416375 0.000000\n0.743483 2.036474 11.431609\nK Sb S O\n4 8 14 2\ndirect\n0.415350 0.298752 0.561036 K\n0.584650 0.701248 0.438964 K\n0.710111 0.346096 0.892768 K\n0.289889 0.653904 0.107232 K\n0.258581 0.127707 0.953681 Sb\n0.741419 0.872293 0.046319 Sb\n0.140436 0.561329 0.813302 Sb\n0.859564 0.438671 0.186698 Sb\n0.497782 0.817743 0.767917 Sb\n0.502218 0.182257 0.232083 Sb\n0.956407 0.951516 0.654505 Sb\n0.043593 0.048484 0.345495 Sb\n0.953862 0.695004 0.640239 S\n0.046138 0.304996 0.359761 S\n0.446738 0.574336 0.712838 S\n0.553262 0.425664 0.287162 S\n0.181331 0.868205 0.855243 S\n0.818669 0.131795 0.144757 S\n0.666844 0.673573 0.947726 S\n0.333156 0.326427 0.052274 S\n0.111615 0.322815 0.773550 S\n0.888385 0.677185 0.226450 S\n0.558218 0.073830 0.848622 S\n0.441782 0.926170 0.151378 S\n0.238034 0.987722 0.540304 S\n0.761966 0.012278 0.459696 S\n0.736745 0.414459 0.535939 O\n0.263255 0.585541 0.464061 O\n",
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"formula_full": "K4 Sb8 S14 O2",
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"updated_at": "2021-11-28T01:34:52.248000Z",
"spacegroup": 2
},
{
"id": "mp-1036333",
"created_at": "2022-09-04T14:41:11.790665Z",
"structure_string": "Mg14 Mn1 Cu1 O16\n1.0\n4.268341 0.000000 0.000000\n0.000000 8.571438 0.000000\n0.000000 0.000000 8.584401\nMg Mn Cu O\n14 1 1 16\ndirect\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.745432 0.000000 Mg\n0.500000 0.254568 0.000000 Mg\n0.500000 0.748779 0.500000 Mg\n0.500000 0.251221 0.500000 Mg\n0.500000 0.000000 0.747162 Mg\n0.500000 0.500000 0.751642 Mg\n0.500000 0.000000 0.252838 Mg\n0.500000 0.500000 0.248358 Mg\n0.000000 0.747759 0.749532 Mg\n0.000000 0.252241 0.749532 Mg\n0.000000 0.747759 0.250468 Mg\n0.000000 0.252241 0.250468 Mg\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.743719 O\n0.000000 0.500000 0.744465 O\n0.000000 0.000000 0.256281 O\n0.000000 0.500000 0.255535 O\n0.500000 0.750084 0.751239 O\n0.500000 0.249916 0.751239 O\n0.500000 0.750084 0.248761 O\n0.500000 0.249916 0.248761 O\n0.500000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.757369 0.000000 O\n0.000000 0.242631 0.000000 O\n0.000000 0.749813 0.500000 O\n0.000000 0.250187 0.500000 O\n",
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"elements": [
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"density": 3.779001753636288,
"density_atomic": 0.10188897320042445,
"volume": 314.0673518914871,
"volume_molar": 5.910493128784335,
"formula_full": "Mg14 Mn1 Cu1 O16",
"formula_reduced": "Mg14MnCuO16",
"formula_anonymous": "ABC14D16",
"energy": -205.65993011,
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"spacegroup": 47
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{
"id": "mp-1209626",
"created_at": "2022-09-04T14:41:11.801482Z",
"structure_string": "Rb8 Er4 Cl20\n1.0\n7.435719 0.000000 0.000000\n0.000000 9.562474 0.000000\n0.000000 0.000000 14.966617\nRb Er Cl\n8 4 20\ndirect\n0.250000 0.664129 0.916701 Rb\n0.750000 0.335871 0.083299 Rb\n0.750000 0.835871 0.416701 Rb\n0.250000 0.164129 0.583299 Rb\n0.250000 0.976413 0.212270 Rb\n0.750000 0.023587 0.787730 Rb\n0.750000 0.523587 0.712270 Rb\n0.250000 0.476413 0.287730 Rb\n0.250000 0.678914 0.565441 Er\n0.750000 0.321086 0.434559 Er\n0.750000 0.821086 0.065441 Er\n0.250000 0.178914 0.934559 Er\n0.250000 0.519110 0.704012 Cl\n0.750000 0.480890 0.295988 Cl\n0.750000 0.980890 0.204012 Cl\n0.250000 0.019110 0.795988 Cl\n0.506659 0.835058 0.618602 Cl\n0.493341 0.164942 0.381398 Cl\n0.493341 0.664942 0.118602 Cl\n0.006659 0.164942 0.381398 Cl\n0.506659 0.335058 0.881398 Cl\n0.993341 0.835058 0.618602 Cl\n0.993341 0.335058 0.881398 Cl\n0.006659 0.664942 0.118602 Cl\n0.250000 0.787521 0.403766 Cl\n0.750000 0.212479 0.596234 Cl\n0.750000 0.712479 0.903766 Cl\n0.250000 0.287521 0.096234 Cl\n0.000000 0.500000 0.500000 Cl\n0.000000 0.000000 0.000000 Cl\n0.500000 0.500000 0.500000 Cl\n0.500000 0.000000 0.000000 Cl\n",
"nsites": 32,
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"elements": [
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"density_atomic": 0.0300699770561904,
"volume": 1064.184383652939,
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"formula_full": "Rb8 Er4 Cl20",
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"spacegroup": 62
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{
"id": "mp-754631",
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"structure_string": "Na1 Cu2 O3\n1.0\n1.875358 -5.807173 0.000000\n1.875358 5.807173 0.000000\n0.000000 0.000000 3.449245\nNa Cu O\n1 2 3\ndirect\n0.000000 0.000000 0.500000 Na\n0.657839 0.342161 0.000000 Cu\n0.342161 0.657839 0.000000 Cu\n0.820654 0.179346 0.000000 O\n0.500000 0.500000 0.000000 O\n0.179346 0.820654 0.000000 O\n",
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{
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"structure_string": "Ag4 Te4 N4 O20\n1.0\n5.369334 0.000000 0.000000\n0.000000 5.708750 0.000000\n0.000000 0.000000 14.528989\nAg Te N O\n4 4 4 20\ndirect\n0.250000 0.500000 0.614018 Ag\n0.750000 0.500000 0.385982 Ag\n0.250000 0.000000 0.114018 Ag\n0.750000 0.000000 0.885982 Ag\n0.750000 0.000000 0.560841 Te\n0.250000 0.000000 0.439159 Te\n0.250000 0.500000 0.939159 Te\n0.750000 0.500000 0.060841 Te\n0.750000 0.500000 0.743134 N\n0.750000 0.000000 0.243134 N\n0.250000 0.000000 0.756866 N\n0.250000 0.500000 0.256866 N\n0.935344 0.296885 0.976505 O\n0.101704 0.133552 0.714491 O\n0.898296 0.866448 0.285509 O\n0.398296 0.633552 0.214491 O\n0.564656 0.703115 0.976505 O\n0.101704 0.366448 0.214491 O\n0.398296 0.866448 0.714491 O\n0.601704 0.133552 0.285509 O\n0.750000 0.500000 0.654626 O\n0.250000 0.500000 0.345374 O\n0.601704 0.366448 0.785509 O\n0.064656 0.703115 0.023495 O\n0.750000 0.000000 0.154626 O\n0.898296 0.633552 0.785509 O\n0.250000 0.000000 0.845374 O\n0.064656 0.796885 0.523495 O\n0.435344 0.296885 0.023495 O\n0.435344 0.203115 0.523495 O\n0.564656 0.796885 0.476505 O\n0.935344 0.203115 0.476505 O\n",
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"formula_full": "Ag4 Te4 N4 O20",
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{
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"structure_string": "Re2 Pb2 Br2 O8\n1.0\n4.679803 0.000000 0.000000\n0.000000 5.892054 0.000000\n0.000000 0.000000 9.837599\nRe Pb Br O\n2 2 2 8\ndirect\n0.417758 0.000000 0.368355 Re\n0.917758 0.500000 0.631645 Re\n0.422092 0.000000 0.812762 Pb\n0.922092 0.500000 0.187238 Pb\n0.993372 0.000000 0.033974 Br\n0.493372 0.500000 0.966026 Br\n0.046739 0.000000 0.367169 O\n0.546739 0.500000 0.632831 O\n0.529850 0.248035 0.282753 O\n0.029850 0.251965 0.717247 O\n0.029850 0.748035 0.717247 O\n0.529850 0.751965 0.282753 O\n0.528529 0.000000 0.538310 O\n0.028529 0.500000 0.461690 O\n",
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{
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