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{
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{
"id": "mp-778898",
"created_at": "2022-09-04T14:46:38.194942Z",
"structure_string": "Li4 Cr7 P6 O24\n1.0\n7.043897 5.671209 0.000000\n-7.043897 5.671209 0.000000\n0.000000 1.579167 6.312255\nLi Cr P O\n4 7 6 24\ndirect\n0.994753 0.994753 0.487949 Li\n0.639099 0.639099 0.573115 Li\n0.555668 0.326127 0.519965 Li\n0.326127 0.555668 0.519965 Li\n0.354653 0.988154 0.185362 Cr\n0.988154 0.354653 0.185362 Cr\n0.998589 0.998589 0.994677 Cr\n0.338528 0.652256 0.006041 Cr\n0.652256 0.338528 0.006041 Cr\n0.641642 0.998890 0.820244 Cr\n0.998890 0.641642 0.820244 Cr\n0.291062 0.896974 0.697876 P\n0.896974 0.291062 0.697876 P\n0.682406 0.682406 0.083920 P\n0.312464 0.312464 0.917707 P\n0.703865 0.082257 0.306012 P\n0.082257 0.703865 0.306012 P\n0.656236 0.965504 0.515440 O\n0.965504 0.656236 0.515440 O\n0.951585 0.380739 0.872746 O\n0.380739 0.951585 0.872746 O\n0.813841 0.813841 0.105521 O\n0.748528 0.575093 0.944693 O\n0.575093 0.748528 0.944693 O\n0.879732 0.111758 0.759976 O\n0.111758 0.879732 0.759976 O\n0.312443 0.728904 0.695852 O\n0.728904 0.312443 0.695852 O\n0.589945 0.589945 0.302578 O\n0.409791 0.409791 0.702089 O\n0.673044 0.245547 0.313475 O\n0.245547 0.673044 0.313475 O\n0.884872 0.111936 0.239219 O\n0.111936 0.884872 0.239219 O\n0.182330 0.182330 0.891796 O\n0.612070 0.023481 0.136425 O\n0.023481 0.612070 0.136425 O\n0.241503 0.421389 0.047032 O\n0.421389 0.241503 0.047032 O\n0.350405 0.013014 0.490371 O\n0.013014 0.350405 0.490371 O\n",
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"elements": [
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"O"
],
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"formula_full": "Li4 Cr7 P6 O24",
"formula_reduced": "Li4Cr7(PO4)6",
"formula_anonymous": "A4B6C7D24",
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"updated_at": "2021-11-28T01:37:41.878000Z",
"spacegroup": 8
},
{
"id": "mp-1212649",
"created_at": "2022-09-04T14:46:38.196687Z",
"structure_string": "K8 Tm2 P16 H36 N16 O32\n1.0\n5.596810 9.567562 0.000000\n-5.596810 9.567562 0.000000\n0.000000 1.545258 19.141279\nK Tm P H N O\n8 2 16 36 16 32\ndirect\n0.500000 0.000000 0.000000 K\n0.000000 0.500000 0.500000 K\n0.374254 0.625746 0.250000 K\n0.625746 0.374254 0.750000 K\n0.436199 0.195324 0.293161 K\n0.563801 0.804676 0.706839 K\n0.804676 0.563801 0.206839 K\n0.195324 0.436199 0.793161 K\n0.759986 0.240014 0.250000 Tm\n0.240014 0.759986 0.750000 Tm\n0.892153 0.028173 0.107032 P\n0.107847 0.971827 0.892968 P\n0.971827 0.107847 0.392968 P\n0.028173 0.892153 0.607032 P\n0.589894 0.203997 0.113328 P\n0.410106 0.796003 0.886672 P\n0.796003 0.410106 0.386672 P\n0.203997 0.589894 0.613328 P\n0.712240 0.069040 0.404808 P\n0.287760 0.930960 0.595192 P\n0.930960 0.287760 0.095192 P\n0.069040 0.712240 0.904809 P\n0.533258 0.389229 0.398527 P\n0.466742 0.610771 0.601473 P\n0.610771 0.466742 0.101473 P\n0.389229 0.533258 0.898527 P\n0.239263 0.057366 0.053426 H\n0.760737 0.942634 0.946574 H\n0.942634 0.760737 0.446574 H\n0.057366 0.239263 0.553426 H\n0.682994 0.909783 0.585494 H\n0.317006 0.090217 0.414506 H\n0.090217 0.317006 0.914506 H\n0.909783 0.682994 0.085494 H\n0.611260 0.775345 0.095268 H\n0.388740 0.224655 0.904732 H\n0.224655 0.388740 0.404732 H\n0.775345 0.611260 0.595268 H\n0.422322 0.022041 0.185909 H\n0.577678 0.977959 0.814091 H\n0.977959 0.577678 0.314091 H\n0.022041 0.422322 0.685909 H\n0.263484 0.799589 0.115064 H\n0.736516 0.200411 0.884936 H\n0.200411 0.736516 0.384936 H\n0.799589 0.263484 0.615064 H\n0.490344 0.777774 0.302926 H\n0.509656 0.222226 0.697074 H\n0.222226 0.509656 0.197074 H\n0.777774 0.490344 0.802926 H\n0.581475 0.778371 0.435402 H\n0.418525 0.221629 0.564598 H\n0.221629 0.418525 0.064598 H\n0.778371 0.581475 0.935402 H\n0.188964 0.975874 0.239443 H\n0.811036 0.024126 0.760557 H\n0.024126 0.811036 0.260557 H\n0.975874 0.188964 0.739443 H\n0.713872 0.888205 0.235571 H\n0.286128 0.111795 0.764429 H\n0.111795 0.286128 0.264429 H\n0.888205 0.713872 0.735571 H\n0.865442 0.048556 0.421093 N\n0.134558 0.951444 0.578907 N\n0.951444 0.134558 0.078907 N\n0.048556 0.865442 0.921093 N\n0.738530 0.101815 0.072594 N\n0.261470 0.898185 0.927406 N\n0.898185 0.261470 0.427406 N\n0.101815 0.738530 0.572594 N\n0.567857 0.353502 0.079064 N\n0.432143 0.646498 0.920936 N\n0.646498 0.432143 0.420936 N\n0.353502 0.567857 0.579064 N\n0.590285 0.226080 0.425926 N\n0.409715 0.773920 0.574074 N\n0.773920 0.409715 0.074074 N\n0.226080 0.590285 0.925926 N\n0.882914 0.048117 0.186079 O\n0.117086 0.951883 0.813921 O\n0.951883 0.117086 0.313921 O\n0.048117 0.882914 0.686079 O\n0.536389 0.380678 0.318253 O\n0.463611 0.619322 0.681747 O\n0.619322 0.463611 0.181747 O\n0.380678 0.536389 0.818253 O\n0.600241 0.210397 0.192559 O\n0.399759 0.789603 0.807441 O\n0.789603 0.399759 0.307441 O\n0.210397 0.600241 0.692559 O\n0.705473 0.083085 0.324713 O\n0.294527 0.916915 0.675287 O\n0.916915 0.294527 0.175287 O\n0.083085 0.705473 0.824713 O\n0.883788 0.979694 0.582658 O\n0.116212 0.020306 0.417342 O\n0.020306 0.116212 0.917342 O\n0.979694 0.883788 0.082658 O\n0.688516 0.960429 0.443561 O\n0.311484 0.039571 0.556439 O\n0.039571 0.311484 0.056439 O\n0.960429 0.688516 0.943561 O\n0.481942 0.167367 0.095282 O\n0.518058 0.832633 0.904718 O\n0.832633 0.518058 0.404718 O\n0.167367 0.481942 0.595282 O\n0.516820 0.608137 0.069897 O\n0.483180 0.391863 0.930103 O\n0.391863 0.483180 0.430103 O\n0.608137 0.516820 0.569897 O\n",
"nsites": 110,
"nelements": 6,
"elements": [
"K",
"Tm",
"P",
"H",
"N",
"O"
],
"chemical_system": "H-K-N-O-P-Tm",
"density": 1.5541493215130353,
"density_atomic": 0.05365990345899232,
"volume": 2049.947780544622,
"volume_molar": 11.22279462280846,
"formula_full": "K8 Tm2 P16 H36 N16 O32",
"formula_reduced": "K4TmP8H18(NO2)8",
"formula_anonymous": "AB4C8D8E16F18",
"energy": -550.5118694600001,
"energy_per_atom": -5.004653358727273,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:43.830000Z",
"spacegroup": 15
},
{
"id": "mp-1187662",
"created_at": "2022-09-04T14:46:38.216685Z",
"structure_string": "Tm2 Sb6\n1.0\n3.251645 -5.632014 0.000000\n3.251645 5.632014 0.000000\n0.000000 0.000000 5.870578\nTm Sb\n2 6\ndirect\n0.333333 0.666667 0.750000 Tm\n0.666667 0.333333 0.250000 Tm\n0.173962 0.347924 0.250000 Sb\n0.652076 0.826038 0.250000 Sb\n0.173962 0.826038 0.250000 Sb\n0.826038 0.652076 0.750000 Sb\n0.347924 0.173962 0.750000 Sb\n0.826038 0.173962 0.750000 Sb\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Tm",
"Sb"
],
"chemical_system": "Sb-Tm",
"density": 8.25119441017319,
"density_atomic": 0.03720593968727254,
"volume": 215.01943150052065,
"volume_molar": 16.185966032891418,
"formula_full": "Tm2 Sb6",
"formula_reduced": "TmSb3",
"formula_anonymous": "AB3",
"energy": -37.58520892,
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"spacegroup": 194
},
{
"id": "mp-1215101",
"created_at": "2022-09-04T14:46:38.223073Z",
"structure_string": "Be52 Tc4\n1.0\n-6.760317 -6.760317 0.000000\n-6.760317 0.000000 -6.760317\n0.000000 -6.760317 -6.760317\nBe Tc\n52 4\ndirect\n0.496325 0.496325 0.263907 Be\n0.743443 0.263907 0.496325 Be\n0.263907 0.743443 0.496325 Be\n0.496325 0.263907 0.496325 Be\n0.006557 0.253675 0.486093 Be\n0.253675 0.253675 0.486093 Be\n0.496325 0.496325 0.743443 Be\n0.263907 0.496325 0.743443 Be\n0.253675 0.486093 0.253675 Be\n0.006557 0.486093 0.253675 Be\n0.743443 0.496325 0.263907 Be\n0.253675 0.006557 0.253675 Be\n0.486093 0.006557 0.253675 Be\n0.496325 0.743443 0.496325 Be\n0.486093 0.253675 0.006557 Be\n0.253675 0.253675 0.006557 Be\n0.263907 0.496325 0.496325 Be\n0.496325 0.263907 0.743443 Be\n0.743443 0.496325 0.496325 Be\n0.496325 0.743443 0.263907 Be\n0.253675 0.486093 0.006557 Be\n0.486093 0.253675 0.253675 Be\n0.253675 0.006557 0.486093 Be\n0.006557 0.253675 0.253675 Be\n0.500000 0.500000 0.500000 Be\n0.250000 0.250000 0.250000 Be\n0.000000 0.000000 0.000000 Be\n0.750000 0.750000 0.750000 Be\n0.142256 0.751848 0.751848 Be\n0.354048 0.751848 0.751848 Be\n0.751848 0.354048 0.142256 Be\n0.751848 0.751848 0.142256 Be\n0.395952 0.998152 0.998152 Be\n0.607744 0.998152 0.998152 Be\n0.751848 0.142256 0.354048 Be\n0.751848 0.751848 0.354048 Be\n0.354048 0.142256 0.751848 Be\n0.998152 0.395952 0.607744 Be\n0.142256 0.354048 0.751848 Be\n0.998152 0.607744 0.395952 Be\n0.751848 0.142256 0.751848 Be\n0.395952 0.998152 0.607744 Be\n0.998152 0.998152 0.607744 Be\n0.142256 0.751848 0.354048 Be\n0.998152 0.607744 0.998152 Be\n0.395952 0.607744 0.998152 Be\n0.354048 0.751848 0.142256 Be\n0.998152 0.395952 0.998152 Be\n0.607744 0.395952 0.998152 Be\n0.751848 0.354048 0.751848 Be\n0.607744 0.998152 0.395952 Be\n0.998152 0.998152 0.395952 Be\n0.875000 0.875000 0.875000 Tc\n0.375000 0.875000 0.875000 Tc\n0.875000 0.375000 0.875000 Tc\n0.875000 0.875000 0.375000 Tc\n",
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"formula_full": "Be52 Tc4",
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{
"id": "mp-979268",
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"structure_string": "Tl3 Br1\n1.0\n-2.386343 2.386343 5.821978\n2.386343 -2.386343 5.821978\n2.386343 2.386343 -5.821978\nTl Br\n3 1\ndirect\n0.750000 0.250000 0.500000 Tl\n0.250000 0.750000 0.500000 Tl\n0.500000 0.500000 0.000000 Tl\n0.000000 0.000000 0.000000 Br\n",
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"density": 8.678003560611769,
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"volume": 132.6161101653615,
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"formula_full": "Tl3 Br1",
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"updated_at": "2021-11-28T01:37:42.238000Z",
"spacegroup": 139
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{
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},
{
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"created_at": "2022-09-04T14:46:38.254239Z",
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"nsites": 20,
"nelements": 3,
"elements": [
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],
"chemical_system": "H-O-V",
"density": 2.61618506158982,
"density_atomic": 0.07881644179166096,
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"formula_full": "V4 H4 O12",
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{
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"density": 6.550919795445158,
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"formula_full": "Pr2 Ge3",
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}
]
}