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{
"id": "mp-21904",
"created_at": "2022-09-04T14:47:14.510086Z",
"structure_string": "Pb8 S16 O24\n1.0\n7.077002 0.000000 0.000000\n0.000000 7.322070 0.000000\n0.000000 0.000000 16.435085\nPb S O\n8 16 24\ndirect\n0.654466 0.528456 0.123031 Pb\n0.154466 0.471544 0.376969 Pb\n0.845534 0.028456 0.876969 Pb\n0.345534 0.971544 0.623031 Pb\n0.345534 0.471544 0.876969 Pb\n0.845534 0.528456 0.623031 Pb\n0.154466 0.971544 0.123031 Pb\n0.654466 0.028456 0.376969 Pb\n0.329004 0.999178 0.893151 S\n0.303972 0.107725 0.291700 S\n0.696028 0.392275 0.791700 S\n0.196028 0.607725 0.708300 S\n0.196028 0.107725 0.791700 S\n0.696028 0.892275 0.708300 S\n0.303972 0.607725 0.208300 S\n0.803972 0.392275 0.291700 S\n0.670996 0.000822 0.106849 S\n0.170996 0.999178 0.393151 S\n0.829004 0.500822 0.893151 S\n0.329004 0.499178 0.606849 S\n0.670996 0.500822 0.393151 S\n0.829004 0.000822 0.606849 S\n0.170996 0.499178 0.106849 S\n0.803972 0.892275 0.208300 S\n0.565745 0.167136 0.129257 O\n0.065745 0.832864 0.370743 O\n0.934255 0.667136 0.870743 O\n0.434255 0.332864 0.629257 O\n0.434255 0.832864 0.870743 O\n0.934255 0.167136 0.629257 O\n0.065745 0.332864 0.129257 O\n0.565745 0.667136 0.370743 O\n0.539586 0.857637 0.076613 O\n0.039586 0.142363 0.423387 O\n0.960414 0.357637 0.923387 O\n0.460414 0.642363 0.576613 O\n0.460414 0.142363 0.923387 O\n0.960414 0.857637 0.576613 O\n0.039586 0.642363 0.076613 O\n0.539586 0.357637 0.423387 O\n0.825924 0.036363 0.047755 O\n0.325924 0.963637 0.452245 O\n0.674076 0.536363 0.952245 O\n0.825924 0.536363 0.452245 O\n0.174076 0.963637 0.952245 O\n0.674076 0.036363 0.547755 O\n0.325924 0.463637 0.047755 O\n0.174076 0.463637 0.547755 O\n",
"nsites": 48,
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"elements": [
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"density": 4.981053519142165,
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"volume": 851.6382313569338,
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"formula_full": "Pb8 S16 O24",
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"spacegroup": 61
},
{
"id": "mp-1219124",
"created_at": "2022-09-04T14:47:05.762472Z",
"structure_string": "Sr56 Ga4 As44\n1.0\n-8.315356 8.314126 -11.149565\n8.315356 -8.314126 -11.149565\n-8.315356 -8.314126 -11.149565\nSr Ga As\n56 4 44\ndirect\n0.753655 0.372172 0.533994 Sr\n0.253655 0.787649 0.618516 Sr\n0.373000 0.758108 0.025285 Sr\n0.873000 0.898285 0.385107 Sr\n0.241786 0.627077 0.475148 Sr\n0.741786 0.216934 0.385291 Sr\n0.627861 0.246216 0.966466 Sr\n0.127861 0.094327 0.618356 Sr\n0.897775 0.872923 0.885291 Sr\n0.397775 0.283066 0.975148 Sr\n0.787318 0.253784 0.118356 Sr\n0.287318 0.405673 0.466466 Sr\n0.093835 0.127828 0.118516 Sr\n0.593835 0.712351 0.033994 Sr\n0.216607 0.741892 0.885107 Sr\n0.716607 0.601715 0.525285 Sr\n0.980284 0.625495 0.901445 Sr\n0.480284 0.381729 0.645211 Sr\n0.625669 0.980621 0.400949 Sr\n0.125669 0.526618 0.354952 Sr\n0.018350 0.371661 0.099484 Sr\n0.518350 0.617834 0.353312 Sr\n0.371856 0.018717 0.598952 Sr\n0.871856 0.470809 0.646860 Sr\n0.528855 0.128339 0.853312 Sr\n0.028855 0.882166 0.599484 Sr\n0.382331 0.481283 0.146860 Sr\n0.882331 0.029191 0.098952 Sr\n0.473060 0.874505 0.145211 Sr\n0.973060 0.118271 0.401445 Sr\n0.618430 0.519379 0.854952 Sr\n0.118430 0.973382 0.900949 Sr\n0.664429 0.437495 0.085393 Sr\n0.164429 0.249822 0.773067 Sr\n0.438276 0.665679 0.583065 Sr\n0.938276 0.521341 0.227403 Sr\n0.334078 0.560078 0.917428 Sr\n0.834078 0.751507 0.225999 Sr\n0.560900 0.335346 0.415040 Sr\n0.060900 0.475940 0.774447 Sr\n0.522494 0.939922 0.725999 Sr\n0.022494 0.748493 0.417428 Sr\n0.249614 0.164654 0.274447 Sr\n0.749614 0.024060 0.915040 Sr\n0.477112 0.062505 0.273067 Sr\n0.977112 0.250178 0.585393 Sr\n0.751256 0.834321 0.727403 Sr\n0.251256 0.978659 0.083065 Sr\n0.600496 0.750000 0.649504 Sr\n0.100496 0.750000 0.149504 Sr\n0.747677 0.598740 0.150598 Sr\n0.247677 0.398275 0.851063 Sr\n0.400013 0.250000 0.349987 Sr\n0.900013 0.250000 0.849987 Sr\n0.750662 0.101725 0.650598 Sr\n0.250662 0.901260 0.351063 Sr\n0.624851 0.875107 0.250044 Ga\n0.124851 0.374894 0.250256 Ga\n0.874849 0.624893 0.750256 Ga\n0.374849 0.125106 0.750044 Ga\n0.259174 0.009142 0.481557 As\n0.759174 0.240731 0.749968 As\n0.009301 0.259269 0.981557 As\n0.509301 0.490858 0.249968 As\n0.744489 0.994457 0.510995 As\n0.244489 0.755484 0.249968 As\n0.994549 0.744516 0.010995 As\n0.494549 0.505543 0.749968 As\n0.814998 0.429029 0.879095 As\n0.314998 0.194094 0.614031 As\n0.428677 0.815627 0.379574 As\n0.928677 0.308251 0.386950 As\n0.184097 0.571028 0.121073 As\n0.684097 0.805170 0.386931 As\n0.570667 0.184688 0.621544 As\n0.070667 0.692211 0.614021 As\n0.307899 0.928972 0.886931 As\n0.807899 0.694830 0.621073 As\n0.193768 0.315312 0.114021 As\n0.693768 0.807789 0.121544 As\n0.691876 0.070971 0.114031 As\n0.191876 0.305906 0.379095 As\n0.804800 0.684373 0.886950 As\n0.304800 0.191749 0.879574 As\n0.823766 0.427284 0.156105 As\n0.323766 0.479871 0.603518 As\n0.427313 0.822289 0.656992 As\n0.927313 0.584305 0.394976 As\n0.177991 0.572698 0.843345 As\n0.677991 0.521337 0.394706 As\n0.572671 0.176455 0.344287 As\n0.072671 0.416958 0.603784 As\n0.583957 0.927302 0.894706 As\n0.083957 0.978663 0.343345 As\n0.479258 0.323545 0.103784 As\n0.979258 0.083042 0.844287 As\n0.416611 0.072716 0.103518 As\n0.916611 0.020129 0.656105 As\n0.520718 0.677711 0.894976 As\n0.020718 0.915695 0.156992 As\n0.112930 0.862852 0.774235 As\n0.612930 0.387165 0.749922 As\n0.862913 0.112835 0.274235 As\n0.362913 0.637148 0.249922 As\n",
"nsites": 104,
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"elements": [
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"Ga",
"As"
],
"chemical_system": "As-Ga-Sr",
"density": 4.568149585655767,
"density_atomic": 0.03373012690743111,
"volume": 3083.2970265844947,
"volume_molar": 17.853892979789702,
"formula_full": "Sr56 Ga4 As44",
"formula_reduced": "Sr14GaAs11",
"formula_anonymous": "AB11C14",
"energy": -426.49941865,
"energy_per_atom": -4.100955948557692,
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"band_gap": 0.5084,
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"total_magnetization": 3e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:56.244000Z",
"spacegroup": 45
},
{
"id": "mp-1520878",
"created_at": "2022-09-04T14:47:04.918250Z",
"structure_string": "K1 Sr1 Sm1 Mn1 O6\n1.0\n0.000000 -4.186217 -4.186217\n4.186217 0.000000 -4.186217\n4.186217 -4.186217 0.000000\nK Sr Sm Mn O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Sm\n0.000000 0.000000 0.000000 Mn\n0.772095 0.227905 0.227905 O\n0.227905 0.772095 0.772095 O\n0.772095 0.227905 0.772095 O\n0.227905 0.772095 0.227905 O\n0.772095 0.772095 0.227905 O\n0.227905 0.227905 0.772095 O\n",
"nsites": 10,
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"elements": [
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"Sr",
"Sm",
"Mn",
"O"
],
"chemical_system": "K-Mn-O-Sm-Sr",
"density": 4.844072026250785,
"density_atomic": 0.06815610970589615,
"volume": 146.72198931469975,
"volume_molar": 8.835804722403378,
"formula_full": "K1 Sr1 Sm1 Mn1 O6",
"formula_reduced": "KSrSmMnO6",
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"updated_at": "2021-11-28T01:37:56.243000Z",
"spacegroup": 216
},
{
"id": "mp-1206851",
"created_at": "2022-09-04T14:47:02.549195Z",
"structure_string": "Lu1 Ag1 Te2\n1.0\n2.216920 -3.839817 0.000000\n2.216920 3.839817 0.000000\n0.000000 0.000000 7.386234\nLu Ag Te\n1 1 2\ndirect\n0.000000 0.000000 0.589361 Lu\n0.333333 0.666667 0.999713 Ag\n0.666667 0.333333 0.828827 Te\n0.333333 0.666667 0.374500 Te\n",
"nsites": 4,
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"elements": [
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"chemical_system": "Ag-Lu-Te",
"density": 7.104707138671511,
"density_atomic": 0.031808734047469346,
"volume": 125.75162513637459,
"volume_molar": 18.932349684250045,
"formula_full": "Lu1 Ag1 Te2",
"formula_reduced": "LuAgTe2",
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"updated_at": "2021-11-28T01:37:56.242000Z",
"spacegroup": 156
},
{
"id": "mp-1106384",
"created_at": "2022-09-04T14:47:09.378519Z",
"structure_string": "Ta6 Mn6 Ge6\n1.0\n-3.485505 3.496102 6.060032\n3.485505 -3.496102 6.060032\n3.485505 3.496102 -6.060032\nTa Mn Ge\n6 6 6\ndirect\n0.914129 0.239307 0.419033 Ta\n0.085871 0.504904 0.325178 Ta\n0.320274 0.239307 0.825178 Ta\n0.679726 0.504904 0.919033 Ta\n0.500000 0.761365 0.261365 Ta\n0.000000 0.761365 0.761365 Ta\n0.930297 0.874086 0.443789 Mn\n0.069703 0.513492 0.943789 Mn\n0.543643 0.510256 0.466613 Mn\n0.456357 0.922969 0.966613 Mn\n0.737478 0.098013 0.860535 Mn\n0.262522 0.123057 0.360535 Mn\n0.665342 0.171251 0.503675 Ge\n0.334658 0.838334 0.505909 Ge\n0.167575 0.171251 0.005909 Ge\n0.832425 0.838334 0.003675 Ge\n0.713644 0.457546 0.243902 Ge\n0.286356 0.530258 0.743902 Ge\n",
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"formula_full": "Ta6 Mn6 Ge6",
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{
"id": "mp-1110903",
"created_at": "2022-09-04T14:47:08.047098Z",
"structure_string": "K2 Ta1 Cu1 I6\n1.0\n0.000000 5.723029 5.723029\n5.723029 0.000000 5.723029\n5.723029 5.723029 0.000000\nK Ta Cu I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Ta\n0.000000 0.000000 0.000000 Cu\n0.749261 0.250739 0.250739 I\n0.250739 0.250739 0.749261 I\n0.250739 0.749261 0.749261 I\n0.250739 0.749261 0.250739 I\n0.749261 0.250739 0.749261 I\n0.749261 0.749261 0.250739 I\n",
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"formula_full": "K2 Ta1 Cu1 I6",
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"updated_at": "2021-11-28T01:37:56.240000Z",
"spacegroup": 225
},
{
"id": "mp-1210446",
"created_at": "2022-09-04T14:47:07.063886Z",
"structure_string": "Na3 P6 Pb2 O18\n1.0\n7.611277 -0.049456 -1.664083\n-1.607453 6.670762 -3.727045\n-0.070610 0.114466 8.363056\nNa P Pb O\n3 6 2 18\ndirect\n0.327740 0.651354 0.469036 Na\n0.672260 0.348646 0.530964 Na\n0.000000 0.500000 0.000000 Na\n0.011839 0.221882 0.275949 P\n0.988161 0.778118 0.724051 P\n0.258796 0.339558 0.649279 P\n0.741204 0.660442 0.350721 P\n0.734716 0.015040 0.686508 P\n0.265284 0.984960 0.313492 P\n0.396375 0.184146 0.032001 Pb\n0.603625 0.815854 0.967999 Pb\n0.067899 0.321696 0.506087 O\n0.932101 0.678304 0.493913 O\n0.244631 0.771504 0.257310 O\n0.755369 0.228496 0.742690 O\n0.808072 0.167421 0.205114 O\n0.191928 0.832579 0.794886 O\n0.229168 0.375724 0.831079 O\n0.770832 0.624276 0.168921 O\n0.589875 0.521365 0.350096 O\n0.410125 0.478635 0.649904 O\n0.282515 0.111597 0.537382 O\n0.717485 0.888403 0.462618 O\n0.417199 0.088367 0.279043 O\n0.582801 0.911633 0.720957 O\n0.119847 0.347758 0.223615 O\n0.880153 0.652242 0.776385 O\n0.074143 0.012587 0.214371 O\n0.925857 0.987413 0.785629 O\n",
"nsites": 29,
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"elements": [
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"Pb",
"O"
],
"chemical_system": "Na-O-P-Pb",
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"volume": 426.70921570695504,
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"formula_full": "Na3 P6 Pb2 O18",
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"spacegroup": 2
},
{
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