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{
"id": "mp-1105483",
"created_at": "2022-09-04T14:42:48.007566Z",
"structure_string": "Ce6 Sn12 Ru2\n1.0\n2.378327 -8.274311 0.000000\n2.378327 8.274311 0.000000\n0.000000 0.000000 13.316563\nCe Sn Ru\n6 12 2\ndirect\n0.602288 0.397712 0.250000 Ce\n0.397712 0.602288 0.750000 Ce\n0.398994 0.601006 0.405584 Ce\n0.601006 0.398994 0.594416 Ce\n0.398994 0.601006 0.094416 Ce\n0.601006 0.398994 0.905584 Ce\n0.926118 0.073882 0.924255 Sn\n0.073882 0.926118 0.075745 Sn\n0.926118 0.073882 0.575745 Sn\n0.073882 0.926118 0.424255 Sn\n0.960078 0.039922 0.250000 Sn\n0.039922 0.960078 0.750000 Sn\n0.744107 0.255894 0.433974 Sn\n0.255894 0.744106 0.566026 Sn\n0.744107 0.255894 0.066026 Sn\n0.255894 0.744106 0.933974 Sn\n0.232359 0.767641 0.250000 Sn\n0.767641 0.232359 0.750000 Sn\n0.801539 0.198461 0.250000 Ru\n0.198461 0.801539 0.750000 Ru\n",
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{
"id": "mp-1079603",
"created_at": "2022-09-04T14:42:48.009101Z",
"structure_string": "Ba2 Cd2 P2 F2\n1.0\n4.396720 0.000000 0.000000\n0.000000 4.396720 0.000000\n0.000000 0.000000 9.592935\nBa Cd P F\n2 2 2 2\ndirect\n0.000000 0.500000 0.840298 Ba\n0.500000 0.000000 0.159702 Ba\n0.500000 0.500000 0.500000 Cd\n0.000000 0.000000 0.500000 Cd\n0.000000 0.500000 0.329758 P\n0.500000 0.000000 0.670242 P\n0.500000 0.500000 0.000000 F\n0.000000 0.000000 0.000000 F\n",
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"formula_full": "Ba2 Cd2 P2 F2",
"formula_reduced": "BaCdPF",
"formula_anonymous": "ABCD",
"energy": -35.6599771,
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"total_magnetization": 3e-07,
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"updated_at": "2021-11-28T01:35:51.075000Z",
"spacegroup": 129
},
{
"id": "mp-1032809",
"created_at": "2022-09-04T14:42:48.010448Z",
"structure_string": "Mg6 Mn1 Bi1 O8\n1.0\n8.936595 0.000000 0.000000\n0.000000 4.547524 0.000000\n0.000000 0.000000 4.547524\nMg Mn Bi O\n6 1 1 8\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.267653 0.000000 0.500000 Mg\n0.732347 0.000000 0.500000 Mg\n0.267653 0.500000 0.000000 Mg\n0.732347 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Bi\n0.260532 0.000000 0.000000 O\n0.739468 0.000000 0.000000 O\n0.275338 0.500000 0.500000 O\n0.724662 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 16,
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"elements": [
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"Mn",
"Bi",
"O"
],
"chemical_system": "Bi-Mg-Mn-O",
"density": 4.831726110963285,
"density_atomic": 0.08657607775628837,
"volume": 184.80855699007287,
"volume_molar": 6.95589464904188,
"formula_full": "Mg6 Mn1 Bi1 O8",
"formula_reduced": "Mg6MnBiO8",
"formula_anonymous": "ABC6D8",
"energy": -100.7437754,
"energy_per_atom": -6.2964859625,
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"updated_at": "2021-11-28T01:35:52.333000Z",
"spacegroup": 123
},
{
"id": "mp-1016429",
"created_at": "2022-09-04T14:42:48.011996Z",
"structure_string": "Cs2 Mg12 W2\n1.0\n4.197860 0.000000 0.000000\n0.000000 9.816965 0.000000\n0.000000 0.000000 9.895272\nCs Mg W\n2 12 2\ndirect\n0.500000 0.376704 0.500000 Cs\n0.500000 0.876704 0.000000 Cs\n0.500000 0.119929 0.255614 Mg\n0.500000 0.119929 0.744386 Mg\n0.000000 0.874888 0.297179 Mg\n0.000000 0.874888 0.702821 Mg\n0.000000 0.078907 0.500000 Mg\n0.000000 0.674605 0.500000 Mg\n0.500000 0.619929 0.755614 Mg\n0.500000 0.619929 0.244386 Mg\n0.000000 0.374888 0.797179 Mg\n0.000000 0.374888 0.202821 Mg\n0.000000 0.578907 0.000000 Mg\n0.000000 0.174605 0.000000 Mg\n0.500000 0.880152 0.500000 W\n0.500000 0.380152 0.000000 W\n",
"nsites": 16,
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"elements": [
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"Mg",
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],
"chemical_system": "Cs-Mg-W",
"density": 3.767287331017182,
"density_atomic": 0.039236210231916764,
"volume": 407.7865804425926,
"volume_molar": 15.348426171652221,
"formula_full": "Cs2 Mg12 W2",
"formula_reduced": "CsMg6W",
"formula_anonymous": "ABC6",
"energy": -38.20306447,
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"updated_at": "2021-11-28T01:35:52.031000Z",
"spacegroup": 38
},
{
"id": "mp-767636",
"created_at": "2022-09-04T14:42:48.013593Z",
"structure_string": "Li4 Mn8 O12 F4\n1.0\n4.236484 6.790954 0.000000\n-4.236484 6.790954 0.000000\n0.000000 2.634571 5.416321\nLi Mn O F\n4 8 12 4\ndirect\n0.013681 0.243781 0.100698 Li\n0.736814 0.005406 0.390310 Li\n0.243781 0.013681 0.600698 Li\n0.005406 0.736814 0.890310 Li\n0.764455 0.222958 0.763444 Mn\n0.010037 0.490442 0.512692 Mn\n0.490442 0.010037 0.012692 Mn\n0.378016 0.376444 0.136593 Mn\n0.617788 0.637900 0.368560 Mn\n0.376444 0.378016 0.636593 Mn\n0.637900 0.617788 0.868560 Mn\n0.222958 0.764455 0.263444 Mn\n0.608750 0.137490 0.673790 O\n0.611366 0.159026 0.112568 O\n0.875077 0.365486 0.831336 O\n0.521269 0.498916 0.709541 O\n0.758629 0.708703 0.521950 O\n0.277237 0.254455 0.014425 O\n0.708703 0.758629 0.021950 O\n0.254455 0.277237 0.514425 O\n0.498916 0.521269 0.209541 O\n0.137490 0.608750 0.173790 O\n0.365486 0.875077 0.331336 O\n0.159026 0.611366 0.612568 O\n0.989963 0.001829 0.240461 F\n0.868149 0.365937 0.373628 F\n0.365937 0.868149 0.873628 F\n0.001829 0.989963 0.740461 F\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.91756489979814,
"density_atomic": 0.08984362809060215,
"volume": 311.6525967958864,
"volume_molar": 6.70291359330126,
"formula_full": "Li4 Mn8 O12 F4",
"formula_reduced": "LiMn2O3F",
"formula_anonymous": "ABC2D3",
"energy": -211.53254078,
"energy_per_atom": -7.554733599285714,
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"updated_at": "2021-11-28T01:35:48.953000Z",
"spacegroup": 9
},
{
"id": "mp-1094701",
"created_at": "2022-09-04T14:42:48.026107Z",
"structure_string": "Y2 Mg2\n1.0\n3.763643 0.000000 0.000000\n0.000000 5.391300 0.000000\n0.000000 0.000000 5.411974\nY Mg\n2 2\ndirect\n0.500000 0.250000 0.258122 Y\n0.500000 0.750000 0.741878 Y\n0.000000 0.750000 0.238678 Mg\n0.000000 0.250000 0.761322 Mg\n",
"nsites": 4,
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"elements": [
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"Mg"
],
"chemical_system": "Mg-Y",
"density": 3.423808944015959,
"density_atomic": 0.03642523557297986,
"volume": 109.81397750978965,
"volume_molar": 16.532880749485688,
"formula_full": "Y2 Mg2",
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"energy": -16.56171604,
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"updated_at": "2021-11-28T01:35:52.474000Z",
"spacegroup": 51
},
{
"id": "mp-1246887",
"created_at": "2022-09-04T14:42:47.989340Z",
"structure_string": "Cd14 Si2 N12\n1.0\n5.122438 2.976034 -0.000001\n-5.122438 2.976034 0.000001\n0.000000 0.000000 13.531874\nCd Si N\n14 2 12\ndirect\n0.747489 0.747489 0.965550 Cd\n0.252511 0.252511 0.465550 Cd\n0.252511 0.252511 0.034450 Cd\n0.747489 0.747489 0.534450 Cd\n0.980282 0.417910 0.621068 Cd\n0.019718 0.582090 0.121068 Cd\n0.582090 0.019718 0.378932 Cd\n0.417910 0.980282 0.878932 Cd\n0.019718 0.582090 0.378932 Cd\n0.980282 0.417910 0.878932 Cd\n0.417910 0.980282 0.621068 Cd\n0.582090 0.019718 0.121068 Cd\n0.407834 0.407834 0.750000 Cd\n0.592166 0.592166 0.250000 Cd\n0.892817 0.892817 0.750000 Si\n0.107183 0.107183 0.250000 Si\n0.851160 0.573442 0.750000 N\n0.148840 0.426558 0.250000 N\n0.426558 0.148840 0.250000 N\n0.573442 0.851160 0.750000 N\n0.669086 0.330914 0.500000 N\n0.330914 0.669086 0.000000 N\n0.330914 0.669086 0.500000 N\n0.669086 0.330914 0.000000 N\n0.068775 0.068776 0.642861 N\n0.931224 0.931225 0.142861 N\n0.931225 0.931224 0.357139 N\n0.068776 0.068775 0.857139 N\n",
"nsites": 28,
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"elements": [
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"Si",
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],
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"density": 7.236649677219676,
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"volume": 412.574650125229,
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"formula_full": "Cd14 Si2 N12",
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"formula_anonymous": "AB6C7",
"energy": -118.71940444999998,
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"spacegroup": 63
},
{
"id": "mp-1173536",
"created_at": "2022-09-04T14:42:47.993718Z",
"structure_string": "Si24 O52\n1.0\n7.771633 0.000000 0.000000\n0.000000 13.845002 0.000000\n0.000000 6.798696 12.078763\nSi O\n24 52\ndirect\n0.656153 0.671571 0.452531 Si\n0.343847 0.671571 0.452531 Si\n0.208534 0.460397 0.663134 Si\n0.791466 0.460397 0.663134 Si\n0.847031 0.877223 0.447230 Si\n0.152969 0.877223 0.447230 Si\n0.283828 0.880855 0.658982 Si\n0.716172 0.880855 0.658982 Si\n0.349500 0.452167 0.879699 Si\n0.650500 0.452167 0.879699 Si\n0.205993 0.664905 0.885310 Si\n0.794007 0.664905 0.885310 Si\n0.202210 0.340935 0.116872 Si\n0.797790 0.340935 0.116872 Si\n0.347835 0.550641 0.127114 Si\n0.652165 0.550641 0.127114 Si\n0.292582 0.122241 0.334834 Si\n0.707418 0.122241 0.334834 Si\n0.849386 0.122311 0.548687 Si\n0.150614 0.122311 0.548687 Si\n0.155570 0.553213 0.329981 Si\n0.844430 0.553213 0.329981 Si\n0.299503 0.337301 0.532332 Si\n0.700497 0.337301 0.532332 Si\n0.420415 0.931068 0.064904 O\n0.742659 0.632419 0.369068 O\n0.259933 0.792349 0.419036 O\n0.740067 0.792349 0.419036 O\n0.716174 0.372861 0.627685 O\n0.283426 0.584256 0.580179 O\n0.716574 0.584256 0.580179 O\n0.000000 0.461684 0.657041 O\n0.193530 0.843430 0.577621 O\n0.806470 0.843430 0.577621 O\n0.726565 0.421569 0.788039 O\n0.273435 0.421569 0.788039 O\n0.079328 0.058123 0.941168 O\n0.920672 0.058123 0.941168 O\n0.500000 0.874988 0.646887 O\n0.725356 0.573871 0.852268 O\n0.274644 0.573871 0.852268 O\n0.288163 0.355702 0.002876 O\n0.711837 0.355702 0.002876 O\n0.255314 0.788725 0.787454 O\n0.744686 0.788725 0.787454 O\n0.000000 0.654674 0.900388 O\n0.224706 0.213786 0.212857 O\n0.775294 0.213786 0.212857 O\n0.292946 0.644284 0.000548 O\n0.707054 0.644284 0.000548 O\n0.216927 0.002645 0.359706 O\n0.783073 0.002645 0.359706 O\n0.706892 0.426242 0.150983 O\n0.293108 0.426242 0.150983 O\n0.500000 0.966873 0.523644 O\n0.500000 0.139165 0.812483 O\n0.500000 0.125980 0.331091 O\n0.242117 0.579598 0.211827 O\n0.757883 0.579598 0.211827 O\n0.218850 0.155678 0.424662 O\n0.781150 0.155678 0.424662 O\n0.000000 0.808846 0.162624 O\n0.000000 0.372614 0.095462 O\n0.000000 0.883326 0.187090 O\n0.000000 0.316862 0.912212 O\n0.193596 0.423072 0.421760 O\n0.806404 0.423072 0.421760 O\n0.223445 0.999658 0.642201 O\n0.776555 0.999658 0.642201 O\n0.257341 0.632419 0.369068 O\n0.777598 0.213016 0.581780 O\n0.222402 0.213016 0.581780 O\n0.500000 0.339590 0.498184 O\n0.500000 0.178978 0.874735 O\n0.283826 0.372861 0.627685 O\n0.579585 0.931068 0.064904 O\n",
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"volume": 1299.6540560279852,
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"formula_full": "Si24 O52",
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{
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"structure_string": "Fe4 P4\n1.0\n3.052590 0.000000 0.000000\n0.000000 5.148002 0.000000\n0.000000 0.000000 5.759138\nFe P\n4 4\ndirect\n0.250000 0.501131 0.701581 Fe\n0.750000 0.498869 0.298419 Fe\n0.750000 0.998869 0.201581 Fe\n0.250000 0.001131 0.798419 Fe\n0.250000 0.690847 0.067177 P\n0.750000 0.309153 0.932823 P\n0.750000 0.809153 0.567177 P\n0.250000 0.190847 0.432823 P\n",
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{
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"created_at": "2022-09-04T14:42:48.014349Z",
"structure_string": "Na8 Ti8 O20\n1.0\n5.427435 0.000000 0.000000\n0.000000 8.864827 0.000000\n0.000000 0.000000 11.955195\nNa Ti O\n8 8 20\ndirect\n0.458426 0.934003 0.772567 Na\n0.376154 0.810463 0.304627 Na\n0.876154 0.689537 0.804627 Na\n0.958426 0.565997 0.272567 Na\n0.458426 0.434003 0.727433 Na\n0.376154 0.310463 0.195373 Na\n0.876154 0.189537 0.695373 Na\n0.958426 0.065997 0.227433 Na\n0.486564 0.951743 0.070512 Ti\n0.849473 0.893484 0.482062 Ti\n0.349473 0.606516 0.982062 Ti\n0.986564 0.548257 0.570512 Ti\n0.486564 0.451743 0.429488 Ti\n0.849473 0.393484 0.017938 Ti\n0.349473 0.106516 0.517938 Ti\n0.986564 0.048257 0.929488 Ti\n0.888772 0.955115 0.808050 O\n0.826018 0.977326 0.056384 O\n0.509851 0.928755 0.477031 O\n0.942196 0.836758 0.347140 O\n0.913376 0.749770 0.591727 O\n0.413376 0.750230 0.091727 O\n0.442196 0.663242 0.847140 O\n0.009851 0.571245 0.977031 O\n0.326018 0.522674 0.556384 O\n0.388772 0.544885 0.308050 O\n0.888772 0.455115 0.691950 O\n0.826018 0.477326 0.443616 O\n0.509851 0.428755 0.022969 O\n0.942196 0.336758 0.152860 O\n0.913376 0.249770 0.908273 O\n0.413376 0.250230 0.408273 O\n0.442196 0.163242 0.652860 O\n0.009851 0.071245 0.522969 O\n0.326018 0.022674 0.943616 O\n0.388772 0.044885 0.191950 O\n",
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"elements": [
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],
"chemical_system": "Na-O-Ti",
"density": 2.5601998386664095,
"density_atomic": 0.06258653971471301,
"volume": 575.2035527782506,
"volume_molar": 9.622102112451984,
"formula_full": "Na8 Ti8 O20",
"formula_reduced": "Na2Ti2O5",
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"formation_energy": null,
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"energy_uncorrected": -267.03907069,
"band_gap": 3.8077,
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"total_magnetization": 3.42e-05,
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"updated_at": "2021-11-28T01:35:58.310000Z",
"spacegroup": 33
},
{
"id": "mp-1210922",
"created_at": "2022-09-04T14:42:48.015179Z",
"structure_string": "Li2 Mn2 O14\n1.0\n3.807262 -6.594372 0.000000\n3.807262 6.594372 0.000000\n0.000000 0.000000 5.470669\nLi Mn O\n2 2 14\ndirect\n0.000000 0.000000 0.990109 Li\n0.000000 0.000000 0.490109 Li\n0.333333 0.666667 0.257456 Mn\n0.666667 0.333333 0.757456 Mn\n0.449140 0.550860 0.159316 O\n0.449140 0.898280 0.159316 O\n0.550860 0.449140 0.659316 O\n0.101720 0.550860 0.159316 O\n0.550860 0.101720 0.659316 O\n0.898280 0.449140 0.659316 O\n0.333333 0.666667 0.553062 O\n0.666667 0.333333 0.053062 O\n0.895536 0.104464 0.240575 O\n0.895536 0.791072 0.240575 O\n0.104464 0.895536 0.740575 O\n0.208928 0.104464 0.240575 O\n0.104464 0.208928 0.740575 O\n0.791072 0.895536 0.740575 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
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"O"
],
"chemical_system": "Li-Mn-O",
"density": 2.102128244568207,
"density_atomic": 0.06552633286236784,
"volume": 274.69872360791777,
"volume_molar": 9.190413223106756,
"formula_full": "Li2 Mn2 O14",
"formula_reduced": "LiMnO7",
"formula_anonymous": "ABC7",
"energy": -95.30950257,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:48.107000Z",
"spacegroup": 186
},
{
"id": "mp-4412",
"created_at": "2022-09-04T14:42:48.021387Z",
"structure_string": "La4 Se3 O4\n1.0\n2.059066 -6.654035 0.000000\n2.059066 6.654035 0.000000\n0.000000 0.000000 8.558020\nLa Se O\n4 3 4\ndirect\n0.315145 0.684855 0.761786 La\n0.315145 0.684855 0.238214 La\n0.983553 0.016447 0.500000 La\n0.998167 0.001833 0.000000 La\n0.643031 0.356969 0.351094 Se\n0.643031 0.356969 0.648906 Se\n0.685785 0.314215 0.000000 Se\n0.386188 0.613812 0.500000 O\n0.411630 0.588370 0.000000 O\n0.909768 0.090232 0.755563 O\n0.909768 0.090232 0.244437 O\n",
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"elements": [
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],
"chemical_system": "La-O-Se",
"density": 6.064815031017169,
"density_atomic": 0.04690660967365427,
"volume": 234.50852825499126,
"volume_molar": 12.838576059745405,
"formula_full": "La4 Se3 O4",
"formula_reduced": "La4Se3O4",
"formula_anonymous": "A3B4C4",
"energy": -85.84001872,
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"updated_at": "2021-11-28T01:35:49.124000Z",
"spacegroup": 38
}
]
}