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{
"id": "mp-542995",
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"structure_string": "Nb6 Fe16 Si7\n1.0\n0.000000 5.617557 5.617557\n5.617557 0.000000 5.617557\n5.617557 5.617557 0.000000\nNb Fe Si\n6 16 7\ndirect\n0.795815 0.204185 0.795815 Nb\n0.795815 0.795815 0.204185 Nb\n0.204185 0.795815 0.204185 Nb\n0.204185 0.204185 0.795815 Nb\n0.204185 0.795815 0.795815 Nb\n0.795815 0.204185 0.204185 Nb\n0.860023 0.379992 0.379992 Fe\n0.620008 0.620008 0.139977 Fe\n0.379992 0.379992 0.860023 Fe\n0.826137 0.521590 0.826137 Fe\n0.826137 0.826137 0.826137 Fe\n0.826137 0.826137 0.521590 Fe\n0.379992 0.379992 0.379992 Fe\n0.139977 0.620008 0.620008 Fe\n0.620008 0.620008 0.620008 Fe\n0.173863 0.173863 0.173863 Fe\n0.173863 0.478410 0.173863 Fe\n0.521590 0.826137 0.826137 Fe\n0.620008 0.139977 0.620008 Fe\n0.173863 0.173863 0.478410 Fe\n0.379992 0.860023 0.379992 Fe\n0.478410 0.173863 0.173863 Fe\n0.500000 0.000000 0.000000 Si\n0.000000 0.500000 0.000000 Si\n0.500000 0.500000 0.000000 Si\n0.500000 0.500000 0.500000 Si\n0.000000 0.500000 0.500000 Si\n0.000000 0.000000 0.500000 Si\n0.500000 0.000000 0.500000 Si\n",
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{
"id": "mp-1180247",
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"structure_string": "Na2 Cd2 P4 N2 O20\n1.0\n8.571589 4.843350 0.000000\n-8.571589 4.843350 0.000000\n0.000000 1.606357 5.785543\nNa Cd P N O\n2 2 4 2 20\ndirect\n0.467751 0.604410 0.730780 Na\n0.604410 0.467751 0.230780 Na\n0.238507 0.791774 0.501060 Cd\n0.791774 0.238507 0.001060 Cd\n0.414337 0.981587 0.928923 P\n0.981587 0.414337 0.428923 P\n0.815455 0.565519 0.635735 P\n0.565519 0.815455 0.135735 P\n0.061468 0.988152 0.026033 N\n0.988152 0.061468 0.526033 N\n0.840901 0.455706 0.470868 O\n0.455706 0.840901 0.970868 O\n0.976665 0.325726 0.667010 O\n0.325726 0.976665 0.167010 O\n0.304508 0.936799 0.761812 O\n0.936799 0.304508 0.261812 O\n0.147338 0.574627 0.329152 O\n0.574627 0.147338 0.829152 O\n0.783793 0.483053 0.890244 O\n0.483053 0.783793 0.390244 O\n0.975129 0.732982 0.578839 O\n0.732982 0.975129 0.078839 O\n0.568488 0.673164 0.072078 O\n0.673164 0.568488 0.572078 O\n0.131832 0.127116 0.509599 O\n0.127116 0.131832 0.009599 O\n0.255673 0.293147 0.434095 O\n0.293147 0.255673 0.934095 O\n0.190724 0.552069 0.716270 O\n0.552069 0.190724 0.216270 O\n",
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"formula_full": "Na2 Cd2 P4 N2 O20",
"formula_reduced": "NaCdP2NO10",
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{
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"structure_string": "K2 Li1 Mn1 F6\n1.0\n5.753710 0.000000 0.000000\n2.876855 4.982859 0.000000\n2.876855 1.660953 4.697885\nK Li Mn F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n0.241134 0.758866 0.241134 F\n0.758866 0.758866 0.241134 F\n0.758866 0.241134 0.758866 F\n0.758866 0.241134 0.241134 F\n0.241134 0.758866 0.758866 F\n0.241134 0.241134 0.758866 F\n",
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"formula_full": "K2 Li1 Mn1 F6",
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"formula_anonymous": "ABC2D6",
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{
"id": "mp-556953",
"created_at": "2022-09-04T14:48:07.688416Z",
"structure_string": "Rb2 P2 S6\n1.0\n-3.602223 4.513649 4.739247\n3.602223 -4.513649 4.739247\n3.602223 4.513649 -4.739247\nRb P S\n2 2 6\ndirect\n0.741725 0.500000 0.241725 Rb\n0.258275 0.500000 0.758275 Rb\n0.343011 0.843011 0.500000 P\n0.656989 0.156989 0.500000 P\n0.326236 0.000000 0.326236 S\n0.235689 0.499754 0.264065 S\n0.764311 0.028376 0.264065 S\n0.673764 0.000000 0.673764 S\n0.235689 0.971624 0.735935 S\n0.764311 0.500246 0.735935 S\n",
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"elements": [
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"S"
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"formula_full": "Rb2 P2 S6",
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},
{
"id": "mp-849219",
"created_at": "2022-09-04T14:48:06.898681Z",
"structure_string": "V6 O8 F4\n1.0\n3.282386 -9.938420 0.000000\n3.282386 9.938420 0.000000\n0.000000 0.000000 3.065376\nV O F\n6 8 4\ndirect\n0.006670 0.993330 0.000000 V\n0.165918 0.834082 0.500000 V\n0.507040 0.492960 0.500000 V\n0.667066 0.332934 0.000000 V\n0.326346 0.673654 0.000000 V\n0.827725 0.172275 0.500000 V\n0.069738 0.930262 0.500000 O\n0.694754 0.693922 0.000000 O\n0.306078 0.305246 0.000000 O\n0.619976 0.954755 0.000000 O\n0.601427 0.398573 0.500000 O\n0.265313 0.734687 0.500000 O\n0.729895 0.270105 0.500000 O\n0.045245 0.380024 0.000000 O\n0.972013 0.638054 0.000000 F\n0.398563 0.601437 0.500000 F\n0.361946 0.027987 0.000000 F\n0.933991 0.066009 0.500000 F\n",
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},
{
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"created_at": "2022-09-04T14:48:06.907767Z",
"structure_string": "H1 C12 N8\n1.0\n5.104025 0.000000 0.000000\n0.000000 5.104025 0.000000\n0.000000 0.000000 5.104025\nH C N\n1 12 8\ndirect\n0.500000 0.500000 0.500000 H\n0.156949 0.156949 0.500000 C\n0.843051 0.843051 0.500000 C\n0.843051 0.156949 0.500000 C\n0.156949 0.843051 0.500000 C\n0.500000 0.156949 0.156949 C\n0.500000 0.843051 0.843051 C\n0.500000 0.843051 0.156949 C\n0.500000 0.156949 0.843051 C\n0.156949 0.500000 0.156949 C\n0.843051 0.500000 0.843051 C\n0.156949 0.500000 0.843051 C\n0.843051 0.500000 0.156949 C\n0.257680 0.257680 0.257680 N\n0.742320 0.742320 0.742320 N\n0.742320 0.742320 0.257680 N\n0.257680 0.257680 0.742320 N\n0.742320 0.257680 0.742320 N\n0.257680 0.742320 0.257680 N\n0.257680 0.742320 0.742320 N\n0.742320 0.257680 0.257680 N\n",
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"elements": [
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],
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{
"id": "mp-1176615",
"created_at": "2022-09-04T14:48:06.947038Z",
"structure_string": "Li2 Mn2 V2 P8 O28\n1.0\n7.040973 0.000000 0.000000\n0.284817 8.181593 0.000000\n3.078347 0.030797 9.195851\nLi Mn V P O\n2 2 2 8 28\ndirect\n0.328930 0.862618 0.584572 Li\n0.671087 0.357754 0.912935 Li\n0.733628 0.007154 0.390966 Mn\n0.721644 0.992522 0.896460 Mn\n0.275096 0.505767 0.108984 V\n0.280659 0.495507 0.601368 V\n0.481998 0.175656 0.199970 P\n0.909999 0.780472 0.110075 P\n0.087208 0.286898 0.391524 P\n0.515200 0.678859 0.302368 P\n0.477030 0.177576 0.702843 P\n0.907594 0.780956 0.609741 P\n0.091113 0.291185 0.893919 P\n0.516420 0.681767 0.799296 P\n0.161242 0.340509 0.022006 O\n0.105117 0.677717 0.069210 O\n0.529622 0.038661 0.088249 O\n0.486182 0.344967 0.124884 O\n0.393870 0.661459 0.195303 O\n0.093735 0.439812 0.294548 O\n0.252542 0.152789 0.299682 O\n0.745633 0.653028 0.204409 O\n0.910080 0.931725 0.200184 O\n0.609656 0.174658 0.301542 O\n0.488179 0.844189 0.375623 O\n0.472521 0.536029 0.411365 O\n0.155823 0.338614 0.521559 O\n0.111590 0.688475 0.571075 O\n0.893862 0.200208 0.441781 O\n0.855018 0.826920 0.472440 O\n0.517725 0.039051 0.592176 O\n0.481573 0.347739 0.633144 O\n0.393014 0.668691 0.692982 O\n0.099452 0.440945 0.792633 O\n0.248002 0.150803 0.803891 O\n0.750251 0.648648 0.701402 O\n0.907742 0.930732 0.703950 O\n0.609924 0.176468 0.801648 O\n0.494520 0.847893 0.865988 O\n0.480708 0.537477 0.907984 O\n0.888937 0.214673 0.938126 O\n0.861268 0.821578 0.969846 O\n",
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"formula_full": "Li2 Mn2 V2 P8 O28",
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{
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"structure_string": "Tm2 Si4 Ni2\n1.0\n1.961434 -8.255440 0.000000\n1.961434 8.255440 0.000000\n0.000000 0.000000 3.925774\nTm Si Ni\n2 4 2\ndirect\n0.605517 0.394483 0.250000 Tm\n0.394483 0.605517 0.750000 Tm\n0.960363 0.039637 0.250000 Si\n0.039637 0.960363 0.750000 Si\n0.249139 0.750861 0.250000 Si\n0.750861 0.249139 0.750000 Si\n0.824462 0.175538 0.250000 Ni\n0.175538 0.824462 0.750000 Ni\n",
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{
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"structure_string": "Sr2 V6 O14\n1.0\n-5.369331 0.000001 -0.000001\n-0.000001 -0.000001 -5.665987\n0.000002 -10.614405 -0.000001\nSr V O\n2 6 14\ndirect\n0.250000 0.145536 0.250000 Sr\n0.750000 0.854491 0.750000 Sr\n0.750000 0.576958 0.250000 V\n0.750000 0.383782 0.980083 V\n0.750000 0.383782 0.519917 V\n0.250000 0.422898 0.750000 V\n0.250000 0.616267 0.019865 V\n0.250000 0.616267 0.480135 V\n0.750000 0.869970 0.250000 O\n0.250000 0.129799 0.750000 O\n0.250000 0.898868 0.059999 O\n0.750000 0.101179 0.939974 O\n0.750000 0.101179 0.560026 O\n0.250000 0.898868 0.440001 O\n0.513113 0.451979 0.119700 O\n0.013125 0.548060 0.880262 O\n0.486875 0.548060 0.619738 O\n0.986888 0.451979 0.380300 O\n0.486875 0.548060 0.880262 O\n0.986888 0.451979 0.119700 O\n0.513112 0.451979 0.380300 O\n0.013125 0.548060 0.619738 O\n",
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{
"id": "mp-706632",
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"structure_string": "H60 Rh4 Br12 N20\n1.0\n7.117632 0.000000 0.000000\n0.000000 11.096000 0.000000\n0.000000 0.000000 14.101396\nH Rh Br N\n60 4 12 20\ndirect\n0.091139 0.025878 0.153543 H\n0.408861 0.474122 0.653543 H\n0.908861 0.525878 0.846457 H\n0.591139 0.974122 0.346457 H\n0.908861 0.974122 0.846457 H\n0.591139 0.525878 0.346457 H\n0.091139 0.474122 0.153543 H\n0.408861 0.025878 0.653543 H\n0.132612 0.030075 0.037215 H\n0.367388 0.469925 0.537215 H\n0.867388 0.530075 0.962785 H\n0.632612 0.969925 0.462785 H\n0.867388 0.969925 0.962785 H\n0.632612 0.530075 0.462785 H\n0.132612 0.469925 0.037215 H\n0.367388 0.030075 0.537215 H\n0.309859 0.028168 0.113845 H\n0.190141 0.471832 0.613845 H\n0.690141 0.528168 0.886155 H\n0.809859 0.971832 0.386155 H\n0.690141 0.971832 0.886155 H\n0.809859 0.528168 0.386155 H\n0.309859 0.471832 0.113845 H\n0.190141 0.028168 0.613845 H\n0.993272 0.250000 0.267456 H\n0.506728 0.250000 0.767456 H\n0.006728 0.750000 0.732544 H\n0.493272 0.750000 0.232544 H\n0.865735 0.174574 0.188713 H\n0.634265 0.325426 0.688713 H\n0.134265 0.674574 0.811287 H\n0.365735 0.825426 0.311287 H\n0.134265 0.825426 0.811287 H\n0.365735 0.674574 0.311287 H\n0.865735 0.325426 0.188713 H\n0.634265 0.174574 0.688713 H\n0.528255 0.250000 0.044476 H\n0.971745 0.250000 0.544476 H\n0.471745 0.750000 0.955524 H\n0.028255 0.750000 0.455524 H\n0.397517 0.325551 0.967288 H\n0.102483 0.174449 0.467288 H\n0.602483 0.825551 0.032712 H\n0.897517 0.674449 0.532712 H\n0.602483 0.674449 0.032712 H\n0.897517 0.825551 0.532712 H\n0.397517 0.174449 0.967288 H\n0.102483 0.325551 0.467288 H\n0.297962 0.250000 0.281317 H\n0.202038 0.250000 0.781317 H\n0.702038 0.750000 0.718683 H\n0.797962 0.750000 0.218683 H\n0.447302 0.325710 0.214752 H\n0.052698 0.174290 0.714752 H\n0.552698 0.825710 0.785248 H\n0.947302 0.674290 0.285248 H\n0.552698 0.674290 0.785248 H\n0.947302 0.825710 0.285248 H\n0.447302 0.174290 0.214752 H\n0.052698 0.325710 0.714752 H\n0.173511 0.250000 0.103134 Rh\n0.326489 0.250000 0.603134 Rh\n0.826489 0.750000 0.896866 Rh\n0.673511 0.750000 0.396866 Rh\n0.943401 0.250000 0.965995 Br\n0.556599 0.250000 0.465995 Br\n0.056599 0.750000 0.034005 Br\n0.443401 0.750000 0.534005 Br\n0.847595 0.501298 0.648174 Br\n0.652405 0.998702 0.148174 Br\n0.152405 0.001298 0.351826 Br\n0.347595 0.498702 0.851826 Br\n0.152405 0.498702 0.351826 Br\n0.347595 0.001298 0.851826 Br\n0.847595 0.998702 0.648174 Br\n0.652405 0.501298 0.148174 Br\n0.362915 0.250000 0.216551 N\n0.137085 0.250000 0.716551 N\n0.637085 0.750000 0.783449 N\n0.862915 0.750000 0.283449 N\n0.948807 0.250000 0.198502 N\n0.551193 0.250000 0.698502 N\n0.051193 0.750000 0.801498 N\n0.448807 0.750000 0.301498 N\n0.401355 0.250000 0.010004 N\n0.098645 0.250000 0.510004 N\n0.598645 0.750000 0.989996 N\n0.901355 0.750000 0.489996 N\n0.176644 0.061622 0.102167 N\n0.323356 0.438378 0.602167 N\n0.823356 0.561622 0.897833 N\n0.676644 0.938378 0.397833 N\n0.823356 0.938378 0.897833 N\n0.676644 0.561622 0.397833 N\n0.176644 0.438378 0.102167 N\n0.323356 0.061622 0.602167 N\n",
"nsites": 96,
"nelements": 4,
"elements": [
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"Rh",
"Br",
"N"
],
"chemical_system": "Br-H-N-Rh",
"density": 2.551264154003392,
"density_atomic": 0.08619997623953748,
"volume": 1113.6894021087621,
"volume_molar": 6.986244106686674,
"formula_full": "H60 Rh4 Br12 N20",
"formula_reduced": "H15RhBr3N5",
"formula_anonymous": "AB3C5D15",
"energy": -478.41045532,
"energy_per_atom": -4.9834422429166665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -464.78245532,
"band_gap": 2.6607,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.7e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:27.297000Z",
"spacegroup": 62
},
{
"id": "mp-11754",
"created_at": "2022-09-04T14:48:06.996813Z",
"structure_string": "Sc6 Te2 Os1\n1.0\n3.871662 -6.705916 0.000000\n3.871662 6.705916 0.000000\n0.000000 0.000000 3.884439\nSc Te Os\n6 2 1\ndirect\n0.239140 0.000000 0.000000 Sc\n0.760860 0.760860 0.000000 Sc\n0.000000 0.239140 0.000000 Sc\n0.616652 0.000000 0.500000 Sc\n0.383348 0.383348 0.500000 Sc\n0.000000 0.616652 0.500000 Sc\n0.333333 0.666667 0.000000 Te\n0.666667 0.333333 0.000000 Te\n0.000000 0.000000 0.500000 Os\n",
"nsites": 9,
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"elements": [
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"Te",
"Os"
],
"chemical_system": "Os-Sc-Te",
"density": 5.887647354316976,
"density_atomic": 0.044619907227109824,
"volume": 201.70369145303485,
"volume_molar": 13.49653357490872,
"formula_full": "Sc6 Te2 Os1",
"formula_reduced": "Sc6Te2Os",
"formula_anonymous": "AB2C6",
"energy": -61.92554533,
"energy_per_atom": -6.880616147777777,
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"formation_energy": null,
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"energy_uncorrected": -61.92554533,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 1.9e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:32.844000Z",
"spacegroup": 189
},
{
"id": "mp-554868",
"created_at": "2022-09-04T14:48:07.211862Z",
"structure_string": "Al1 Mo4 S8\n1.0\n5.961638 -3.489812 0.000000\n5.961638 3.489812 0.000000\n3.918778 0.000000 5.688857\nAl Mo S\n1 4 8\ndirect\n0.997573 0.997573 0.997573 Al\n0.186815 0.600700 0.600700 Mo\n0.595142 0.595142 0.595142 Mo\n0.600700 0.186815 0.600700 Mo\n0.600700 0.600700 0.186815 Mo\n0.364834 0.364834 0.364834 S\n0.359780 0.898895 0.359780 S\n0.359780 0.359780 0.898895 S\n0.860014 0.860014 0.400124 S\n0.861627 0.861627 0.861627 S\n0.400124 0.860014 0.860014 S\n0.860014 0.400124 0.860014 S\n0.898895 0.359780 0.359780 S\n",
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"elements": [
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],
"chemical_system": "Al-Mo-S",
"density": 4.680826503204873,
"density_atomic": 0.05491875792454618,
"volume": 236.71329234832518,
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"formula_full": "Al1 Mo4 S8",
"formula_reduced": "Al(MoS2)4",
"formula_anonymous": "AB4C8",
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"updated_at": "2021-11-28T01:38:31.458000Z",
"spacegroup": 160
}
]
}