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{
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{
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"structure_string": "P2 W8 Cl22\n1.0\n5.021214 -7.110090 0.000000\n5.021214 7.110090 0.000000\n0.000000 0.000000 11.523839\nP W Cl\n2 8 22\ndirect\n0.675836 0.324164 0.250000 P\n0.324164 0.675836 0.750000 P\n0.644661 0.094902 0.372148 W\n0.094902 0.644661 0.627852 W\n0.355339 0.905098 0.627852 W\n0.905098 0.355339 0.372148 W\n0.644661 0.094902 0.127852 W\n0.094902 0.644661 0.872148 W\n0.355339 0.905098 0.872148 W\n0.905098 0.355339 0.127852 W\n0.870012 0.129988 0.993920 Cl\n0.129988 0.870012 0.006080 Cl\n0.480292 0.178748 0.986543 Cl\n0.178748 0.480292 0.013457 Cl\n0.519708 0.821252 0.013457 Cl\n0.821252 0.519708 0.986543 Cl\n0.870012 0.129988 0.506080 Cl\n0.129988 0.870012 0.493920 Cl\n0.480292 0.178748 0.513457 Cl\n0.178748 0.480292 0.486543 Cl\n0.519708 0.821252 0.486543 Cl\n0.821252 0.519708 0.513457 Cl\n0.754990 0.931219 0.250000 Cl\n0.931219 0.754990 0.750000 Cl\n0.245010 0.068781 0.750000 Cl\n0.068781 0.245010 0.250000 Cl\n0.532103 0.467897 0.250000 Cl\n0.467897 0.532103 0.750000 Cl\n0.394911 0.989056 0.250000 Cl\n0.989056 0.394911 0.750000 Cl\n0.605089 0.010944 0.750000 Cl\n0.010944 0.605089 0.250000 Cl\n",
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{
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"structure_string": "La3 Gd1 Br4 O4\n1.0\n4.107894 0.000000 0.000000\n0.000000 4.107894 0.000000\n0.000000 0.000000 15.342927\nLa Gd Br O\n3 1 4 4\ndirect\n0.500000 0.500000 0.579186 La\n0.000000 0.000000 0.419796 La\n0.000000 0.000000 0.922828 La\n0.500000 0.500000 0.074127 Gd\n0.500000 0.500000 0.319025 Br\n0.500000 0.500000 0.821581 Br\n0.000000 0.000000 0.176969 Br\n0.000000 0.000000 0.681272 Br\n0.500000 0.000000 0.002578 O\n0.500000 0.000000 0.500030 O\n0.000000 0.500000 0.002578 O\n0.000000 0.500000 0.500030 O\n",
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{
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"structure_string": "Sr2 Eu1 Sb1 O6\n1.0\n0.000000 -4.241970 -4.241970\n4.241970 -0.000000 -4.241970\n4.241970 -4.241970 0.000000\nSr Eu Sb O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n-0.000000 0.000000 0.000000 Eu\n0.500000 0.500000 0.500000 Sb\n0.735153 0.264847 0.264847 O\n0.264847 0.735153 0.735153 O\n0.735153 0.264847 0.735153 O\n0.264847 0.735153 0.264847 O\n0.735153 0.735153 0.264847 O\n0.264847 0.264847 0.735153 O\n",
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{
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"structure_string": "Li3 Mn4 B4 O12\n1.0\n5.291494 0.000000 0.000000\n0.266610 6.201615 0.000000\n0.351707 1.462747 7.697081\nLi Mn B O\n3 4 4 12\ndirect\n0.574552 0.871587 0.811619 Li\n0.931435 0.632240 0.687673 Li\n0.412298 0.140394 0.204853 Li\n0.421595 0.417796 0.827855 Mn\n0.084647 0.088681 0.667940 Mn\n0.912774 0.933501 0.313624 Mn\n0.580131 0.575606 0.185057 Mn\n0.427227 0.764493 0.497886 B\n0.923727 0.259390 0.994780 B\n0.076519 0.754804 0.003268 B\n0.575162 0.217142 0.504340 B\n0.332493 0.701023 0.982527 O\n0.932325 0.837347 0.861621 O\n0.029292 0.342265 0.828702 O\n0.167409 0.802462 0.514220 O\n0.571104 0.665570 0.634767 O\n0.545667 0.845326 0.335242 O\n0.474441 0.156894 0.674828 O\n0.435004 0.333112 0.376271 O\n0.825519 0.141349 0.472449 O\n0.954206 0.707894 0.169587 O\n0.078635 0.143556 0.119621 O\n0.667731 0.298943 0.031381 O\n",
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{
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"structure_string": "K12 Na2 Au4 I2 O16\n1.0\n9.977934 0.000000 0.000000\n0.000000 7.177245 0.000000\n0.000000 6.597372 10.198724\nK Na Au I O\n12 2 4 2 16\ndirect\n0.660732 0.987973 0.410652 K\n0.357120 0.000000 0.250000 K\n0.816239 0.473288 0.412036 K\n0.157208 0.500000 0.250000 K\n0.339268 0.987973 0.910652 K\n0.842792 0.500000 0.750000 K\n0.183761 0.473288 0.912036 K\n0.660732 0.012027 0.089348 K\n0.642880 0.000000 0.750000 K\n0.339268 0.012027 0.589348 K\n0.183761 0.526712 0.587964 K\n0.816239 0.526712 0.087964 K\n0.506027 0.500000 0.750000 Na\n0.493973 0.500000 0.250000 Na\n0.043335 0.000000 0.750000 Au\n0.956665 0.000000 0.250000 Au\n0.000000 0.000000 0.500000 Au\n0.000000 0.000000 0.000000 Au\n0.500000 0.500000 0.500000 I\n0.500000 0.500000 0.000000 I\n0.572359 0.737007 0.013170 O\n0.052636 0.783245 0.690340 O\n0.947364 0.216755 0.309660 O\n0.419986 0.710537 0.833543 O\n0.660027 0.499290 0.590942 O\n0.339973 0.500710 0.409058 O\n0.427641 0.737007 0.513170 O\n0.580014 0.710537 0.333543 O\n0.572359 0.262993 0.486830 O\n0.580014 0.289463 0.166457 O\n0.052636 0.216755 0.809660 O\n0.947364 0.783245 0.190340 O\n0.419986 0.289463 0.666457 O\n0.339973 0.499290 0.090942 O\n0.660027 0.500710 0.909058 O\n0.427641 0.262993 0.986830 O\n",
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"id": "mp-1193529",
"created_at": "2022-09-04T14:41:20.995236Z",
"structure_string": "Pr2 Be26\n1.0\n0.000000 5.165331 5.165331\n5.165331 0.000000 5.165331\n5.165331 5.165331 0.000000\nPr Be\n2 26\ndirect\n0.250000 0.250000 0.250000 Pr\n0.750000 0.750000 0.750000 Pr\n0.500000 0.500000 0.500000 Be\n0.000000 0.000000 0.000000 Be\n0.787610 0.563504 0.212390 Be\n0.212390 0.436496 0.787610 Be\n0.563504 0.787610 0.436496 Be\n0.436496 0.212390 0.563504 Be\n0.287610 0.936496 0.712390 Be\n0.712390 0.063504 0.287610 Be\n0.936496 0.287610 0.063504 Be\n0.063504 0.712390 0.936496 Be\n0.212390 0.787610 0.563504 Be\n0.787610 0.212390 0.436496 Be\n0.436496 0.563504 0.787610 Be\n0.563504 0.436496 0.212390 Be\n0.712390 0.287610 0.936496 Be\n0.287610 0.712390 0.063504 Be\n0.063504 0.936496 0.287610 Be\n0.936496 0.063504 0.712390 Be\n0.563504 0.212390 0.787610 Be\n0.436496 0.787610 0.212390 Be\n0.787610 0.436496 0.563504 Be\n0.212390 0.563504 0.436496 Be\n0.936496 0.712390 0.287610 Be\n0.063504 0.287610 0.712390 Be\n0.287610 0.063504 0.936496 Be\n0.712390 0.936496 0.063504 Be\n",
"nsites": 28,
"nelements": 2,
"elements": [
"Pr",
"Be"
],
"chemical_system": "Be-Pr",
"density": 3.10946336422663,
"density_atomic": 0.10158593103351478,
"volume": 275.628718614218,
"volume_molar": 5.9281247892616165,
"formula_full": "Pr2 Be26",
"formula_reduced": "PrBe13",
"formula_anonymous": "AB13",
"energy": -111.0733744,
"energy_per_atom": -3.9669062285714287,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -111.0733744,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.74e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:18.617000Z",
"spacegroup": 226
},
{
"id": "mp-1184188",
"created_at": "2022-09-04T14:41:21.021906Z",
"structure_string": "Er1 Mg16 Al12\n1.0\n5.278825 -7.585354 0.000000\n5.278825 7.585354 0.000000\n-5.620873 0.000000 7.335487\nEr Mg Al\n1 16 12\ndirect\n0.371885 0.371885 0.371885 Er\n0.609958 0.609958 0.279690 Mg\n0.998318 0.998318 0.998318 Mg\n0.314867 0.314867 0.717049 Mg\n0.995890 0.995890 0.655023 Mg\n0.688753 0.393911 0.001469 Mg\n0.001469 0.688753 0.393911 Mg\n0.609958 0.279690 0.609958 Mg\n0.995890 0.655023 0.995890 Mg\n0.393911 0.001469 0.688753 Mg\n0.717049 0.314867 0.314867 Mg\n0.314867 0.717049 0.314867 Mg\n0.001469 0.393911 0.688753 Mg\n0.655023 0.995890 0.995890 Mg\n0.279690 0.609958 0.609958 Mg\n0.688753 0.001469 0.393911 Mg\n0.393911 0.688753 0.001469 Mg\n0.810642 0.810642 0.174367 Al\n0.628328 0.628328 0.809501 Al\n0.364725 0.185799 0.002739 Al\n0.809501 0.628328 0.628328 Al\n0.185799 0.002739 0.364725 Al\n0.364725 0.002739 0.185799 Al\n0.174367 0.810642 0.810642 Al\n0.810642 0.174367 0.810642 Al\n0.002739 0.364725 0.185799 Al\n0.002739 0.185799 0.364725 Al\n0.628328 0.809501 0.628328 Al\n0.185799 0.364725 0.002739 Al\n",
"nsites": 29,
"nelements": 3,
"elements": [
"Er",
"Mg",
"Al"
],
"chemical_system": "Al-Er-Mg",
"density": 2.4872473026700983,
"density_atomic": 0.049365771882408954,
"volume": 587.451566017828,
"volume_molar": 12.19902075945446,
"formula_full": "Er1 Mg16 Al12",
"formula_reduced": "Er(Mg4Al3)4",
"formula_anonymous": "AB12C16",
"energy": -76.94775182,
"energy_per_atom": -2.653370752413793,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.94775182,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002939,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:26.487000Z",
"spacegroup": 160
}
]
}