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{
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{
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{
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"structure_string": "Tl6 Ag6 Se12\n1.0\n5.243119 -9.081348 0.000000\n5.243119 9.081348 0.000000\n0.000000 0.000000 7.430704\nTl Ag Se\n6 6 12\ndirect\n0.000000 0.000000 0.250000 Tl\n0.000000 0.000000 0.750000 Tl\n0.333333 0.666667 0.250000 Tl\n0.333333 0.666667 0.750000 Tl\n0.666667 0.333333 0.750000 Tl\n0.666667 0.333333 0.250000 Tl\n0.290536 0.290536 0.750000 Ag\n0.000000 0.290536 0.250000 Ag\n0.709464 0.709464 0.250000 Ag\n0.000000 0.709464 0.750000 Ag\n0.709464 0.000000 0.750000 Ag\n0.290536 0.000000 0.250000 Ag\n0.405942 0.202971 0.500000 Se\n0.797029 0.594058 0.500000 Se\n0.797029 0.202971 0.500000 Se\n0.594058 0.797029 0.500000 Se\n0.202971 0.405942 0.500000 Se\n0.202971 0.797029 0.500000 Se\n0.405942 0.202971 0.000000 Se\n0.797029 0.594058 0.000000 Se\n0.202971 0.797029 0.000000 Se\n0.594058 0.797029 0.000000 Se\n0.202971 0.405942 0.000000 Se\n0.797029 0.202971 0.000000 Se\n",
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"formula_full": "Tl6 Ag6 Se12",
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"spacegroup": 193
},
{
"id": "mp-1233442",
"created_at": "2022-09-04T14:45:21.894850Z",
"structure_string": "Mg1 Fe6 O4 F8\n1.0\n-4.829959 4.699541 3.386271\n0.064986 4.872480 -3.548417\n-4.702575 0.086813 -3.319873\nMg Fe O F\n1 6 4 8\ndirect\n0.173645 0.089898 0.565879 Mg\n0.859108 0.590075 0.706869 Fe\n0.658228 0.344216 0.326042 Fe\n0.361239 0.607270 0.605394 Fe\n0.151592 0.551334 0.149033 Fe\n0.515601 0.931666 0.020741 Fe\n0.960372 0.040420 0.108331 Fe\n0.341182 0.900013 0.331256 O\n0.677342 0.631387 0.019991 O\n0.001804 0.284504 0.784688 O\n0.976394 0.731622 0.361687 O\n0.638379 0.067431 0.653857 F\n0.333026 0.353707 0.935943 F\n0.321983 0.869931 0.858887 F\n0.995266 0.249998 0.318545 F\n0.650289 0.535221 0.578432 F\n0.041031 0.758890 0.795371 F\n0.340491 0.361445 0.414062 F\n0.669696 0.100968 0.121244 F\n",
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{
"id": "mp-1214105",
"created_at": "2022-09-04T14:45:21.923870Z",
"structure_string": "Ce6 Rh8 Pb26\n1.0\n10.206734 0.000000 0.000000\n0.000000 10.206734 0.000000\n0.000000 0.000000 10.206734\nCe Rh Pb\n6 8 26\ndirect\n0.250000 0.000000 0.500000 Ce\n0.750000 0.000000 0.500000 Ce\n0.500000 0.250000 0.000000 Ce\n0.500000 0.750000 0.000000 Ce\n0.000000 0.500000 0.250000 Ce\n0.000000 0.500000 0.750000 Ce\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n0.750000 0.750000 0.250000 Rh\n0.750000 0.250000 0.750000 Rh\n0.250000 0.250000 0.750000 Rh\n0.250000 0.750000 0.250000 Rh\n0.250000 0.750000 0.750000 Rh\n0.750000 0.250000 0.250000 Rh\n0.000000 0.000000 0.000000 Pb\n0.500000 0.500000 0.500000 Pb\n0.000000 0.154055 0.306518 Pb\n0.000000 0.845945 0.693482 Pb\n0.000000 0.845945 0.306518 Pb\n0.000000 0.154055 0.693482 Pb\n0.306518 0.000000 0.154055 Pb\n0.654055 0.500000 0.193482 Pb\n0.693482 0.000000 0.845945 Pb\n0.345945 0.500000 0.806518 Pb\n0.306518 0.000000 0.845945 Pb\n0.345945 0.500000 0.193482 Pb\n0.693482 0.000000 0.154055 Pb\n0.654055 0.500000 0.806518 Pb\n0.154055 0.306518 0.000000 Pb\n0.500000 0.806518 0.345945 Pb\n0.845945 0.693482 0.000000 Pb\n0.500000 0.193482 0.654055 Pb\n0.154055 0.693482 0.000000 Pb\n0.500000 0.193482 0.345945 Pb\n0.845945 0.306518 0.000000 Pb\n0.500000 0.806518 0.654055 Pb\n0.193482 0.654055 0.500000 Pb\n0.806518 0.345945 0.500000 Pb\n0.193482 0.345945 0.500000 Pb\n0.806518 0.654055 0.500000 Pb\n",
"nsites": 40,
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"elements": [
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"formula_full": "Ce6 Rh8 Pb26",
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{
"id": "mp-560586",
"created_at": "2022-09-04T14:45:20.470076Z",
"structure_string": "Rb2 Ti4 P6 O24\n1.0\n8.293589 -4.209870 0.000000\n8.293589 4.209870 0.000000\n6.156637 0.000000 6.971545\nRb Ti P O\n2 4 6 24\ndirect\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Rb\n0.348567 0.348567 0.348567 Ti\n0.849824 0.849824 0.849824 Ti\n0.651433 0.651433 0.651433 Ti\n0.150176 0.150176 0.150176 Ti\n0.969940 0.250542 0.530422 P\n0.530422 0.969940 0.250542 P\n0.250542 0.530422 0.969940 P\n0.749458 0.469578 0.030060 P\n0.030060 0.749458 0.469578 P\n0.469578 0.030060 0.749458 P\n0.559276 0.442139 0.190940 O\n0.486368 0.843867 0.769863 O\n0.294176 0.083726 0.922210 O\n0.442139 0.190940 0.559276 O\n0.352565 0.988576 0.253003 O\n0.705824 0.916274 0.077790 O\n0.916274 0.077790 0.705824 O\n0.769863 0.486368 0.843867 O\n0.809060 0.440724 0.557861 O\n0.156133 0.230137 0.513632 O\n0.988576 0.253003 0.352565 O\n0.190940 0.559276 0.442139 O\n0.557861 0.809060 0.440724 O\n0.011424 0.746997 0.647435 O\n0.230137 0.513632 0.156133 O\n0.077790 0.705824 0.916274 O\n0.083726 0.922210 0.294176 O\n0.843867 0.769863 0.486368 O\n0.922210 0.294176 0.083726 O\n0.647435 0.011424 0.746997 O\n0.253003 0.352565 0.988576 O\n0.513632 0.156133 0.230137 O\n0.440724 0.557861 0.809060 O\n0.746997 0.647435 0.011424 O\n",
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{
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"structure_string": "Sr4 V6 Bi6 O28\n1.0\n7.162978 0.016971 -1.238147\n-2.759808 6.611411 -0.885409\n-0.286309 0.022161 14.405857\nSr V Bi O\n4 6 6 28\ndirect\n0.149499 0.717976 0.933183 Sr\n0.850501 0.282024 0.066817 Sr\n0.085166 0.759703 0.441598 Sr\n0.914834 0.240297 0.558402 Sr\n0.646373 0.703551 0.923975 V\n0.353627 0.296449 0.076025 V\n0.605620 0.766489 0.428834 V\n0.394380 0.233511 0.571166 V\n0.839979 0.238685 0.800897 V\n0.160021 0.761315 0.199103 V\n0.375227 0.773603 0.698297 Bi\n0.624773 0.226397 0.301703 Bi\n0.865709 0.709562 0.672513 Bi\n0.134291 0.290438 0.327487 Bi\n0.664075 0.781275 0.169313 Bi\n0.335925 0.218725 0.830687 Bi\n0.831906 0.802179 0.867103 O\n0.168094 0.197821 0.132897 O\n0.665963 0.644118 0.335620 O\n0.334037 0.355882 0.664380 O\n0.816131 0.118661 0.229209 O\n0.183869 0.881339 0.770791 O\n0.360637 0.534639 0.059551 O\n0.639363 0.465361 0.940449 O\n0.421221 0.892088 0.195493 O\n0.578779 0.107912 0.804507 O\n0.818564 0.839092 0.529296 O\n0.181436 0.160908 0.470704 O\n0.592610 0.349648 0.153304 O\n0.407390 0.650352 0.846696 O\n0.929533 0.380060 0.396954 O\n0.070467 0.619940 0.603046 O\n0.605495 0.999908 0.406385 O\n0.394505 0.000092 0.593615 O\n0.001551 0.685985 0.085238 O\n0.998449 0.314015 0.914762 O\n0.678396 0.884368 0.029067 O\n0.321604 0.115632 0.970933 O\n0.372148 0.617984 0.446423 O\n0.627852 0.382016 0.553577 O\n0.086605 0.906688 0.277196 O\n0.913395 0.093312 0.722804 O\n0.121332 0.540141 0.241963 O\n0.878668 0.459859 0.758037 O\n",
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"formula_full": "Sr4 V6 Bi6 O28",
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{
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"structure_string": "Hf3 Pb1\n1.0\n4.479889 0.000000 0.000000\n0.000000 4.479889 0.000000\n0.000000 0.000000 4.479889\nHf Pb\n3 1\ndirect\n0.500000 0.000000 0.500000 Hf\n0.000000 0.500000 0.500000 Hf\n0.500000 0.500000 0.000000 Hf\n0.000000 0.000000 0.000000 Pb\n",
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{
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"structure_string": "K4 H8 C4 N20\n1.0\n9.949973 0.000000 0.000000\n0.000000 7.011582 0.000000\n0.000000 3.347455 6.510440\nK H C N\n4 8 4 20\ndirect\n0.621464 0.213353 0.776259 K\n0.378536 0.786647 0.223741 K\n0.121464 0.286647 0.223741 K\n0.878536 0.713353 0.776259 K\n0.292899 0.234128 0.641664 H\n0.707101 0.765872 0.358336 H\n0.792899 0.265872 0.358336 H\n0.207101 0.734128 0.641664 H\n0.218183 0.830993 0.812190 H\n0.781817 0.169007 0.187810 H\n0.718183 0.669007 0.187810 H\n0.281817 0.330993 0.812190 H\n0.105159 0.231379 0.749682 C\n0.894841 0.768621 0.250318 C\n0.605159 0.268621 0.250318 C\n0.394841 0.731379 0.749682 C\n0.478313 0.804511 0.848894 N\n0.521687 0.195489 0.151106 N\n0.978313 0.695489 0.151106 N\n0.021687 0.304511 0.848894 N\n0.406164 0.307240 0.337706 N\n0.593836 0.692760 0.662294 N\n0.906164 0.192760 0.662294 N\n0.093836 0.807240 0.337706 N\n0.037199 0.158883 0.634593 N\n0.962801 0.841117 0.365407 N\n0.537199 0.341117 0.365407 N\n0.462801 0.658883 0.634593 N\n0.243844 0.222040 0.769584 N\n0.756156 0.777960 0.230416 N\n0.743844 0.277960 0.230416 N\n0.256156 0.722040 0.769584 N\n0.602696 0.777704 0.789261 N\n0.397304 0.222296 0.210739 N\n0.102696 0.722296 0.210739 N\n0.897304 0.277704 0.789261 N\n",
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{
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"created_at": "2022-09-04T14:45:21.875568Z",
"structure_string": "La6 Mg6 S18\n1.0\n6.996812 0.000000 0.000000\n-3.498406 6.059416 0.000000\n0.000000 0.000000 17.617833\nLa Mg S\n6 6 18\ndirect\n0.000000 0.000000 0.359533 La\n0.000000 0.000000 0.640467 La\n0.666667 0.333333 0.692866 La\n0.666667 0.333333 0.973800 La\n0.333333 0.666667 0.026200 La\n0.333333 0.666667 0.307134 La\n0.000000 0.000000 0.155722 Mg\n0.000000 0.000000 0.844278 Mg\n0.666667 0.333333 0.489055 Mg\n0.666667 0.333333 0.177611 Mg\n0.333333 0.666667 0.822389 Mg\n0.333333 0.666667 0.510945 Mg\n0.985893 0.370963 0.580345 S\n0.014107 0.629037 0.419655 S\n0.629037 0.614931 0.580345 S\n0.370963 0.385069 0.419655 S\n0.385069 0.014107 0.580345 S\n0.614931 0.985893 0.419655 S\n0.652560 0.704296 0.913678 S\n0.680774 0.962370 0.752988 S\n0.295704 0.948264 0.913678 S\n0.037630 0.718402 0.752988 S\n0.051736 0.347440 0.913678 S\n0.281598 0.319226 0.752988 S\n0.319226 0.037630 0.247012 S\n0.347440 0.295704 0.086322 S\n0.962370 0.281598 0.247012 S\n0.704296 0.051736 0.086322 S\n0.718402 0.680774 0.247012 S\n0.948264 0.652560 0.086322 S\n",
"nsites": 30,
"nelements": 3,
"elements": [
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"Mg",
"S"
],
"chemical_system": "La-Mg-S",
"density": 3.460158669773304,
"density_atomic": 0.04016407704993694,
"volume": 746.9361231107164,
"volume_molar": 14.993848240338078,
"formula_full": "La6 Mg6 S18",
"formula_reduced": "LaMgS3",
"formula_anonymous": "ABC3",
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -153.8951405,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:01.938000Z",
"spacegroup": 148
},
{
"id": "mp-1978272",
"created_at": "2022-09-04T14:45:21.052589Z",
"structure_string": "Fe2 Se2\n1.0\n-3.278534 0.000000 -2.356270\n3.278534 0.000000 -2.356270\n0.000000 -4.401274 0.000000\nFe Se\n2 2\ndirect\n0.903733 0.096267 0.750000 Fe\n0.096267 0.903733 0.250000 Fe\n0.268813 0.731187 0.750000 Se\n0.731187 0.268813 0.250000 Se\n",
"nsites": 4,
"nelements": 2,
"elements": [
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"Se"
],
"chemical_system": "Fe-Se",
"density": 6.583729001533996,
"density_atomic": 0.05882295580524984,
"volume": 68.00066309559723,
"volume_molar": 10.237739123375597,
"formula_full": "Fe2 Se2",
"formula_reduced": "FeSe",
"formula_anonymous": "AB",
"energy": -24.9613233,
"energy_per_atom": -6.240330825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.0173233,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:02.735000Z",
"spacegroup": 63
},
{
"id": "mp-1186422",
"created_at": "2022-09-04T14:45:22.835030Z",
"structure_string": "Pa1 Zn1 Ni2\n1.0\n0.000000 3.143877 3.143877\n3.143877 0.000000 3.143877\n3.143877 3.143877 0.000000\nPa Zn Ni\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Pa\n0.000000 0.000000 0.000000 Zn\n0.250000 0.250000 0.250000 Ni\n0.750000 0.750000 0.750000 Ni\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Pa",
"Zn",
"Ni"
],
"chemical_system": "Ni-Pa-Zn",
"density": 11.05722625683899,
"density_atomic": 0.06436256688406625,
"volume": 62.14792531822172,
"volume_molar": 9.356588855207475,
"formula_full": "Pa1 Zn1 Ni2",
"formula_reduced": "PaZnNi2",
"formula_anonymous": "ABC2",
"energy": -23.40431529,
"energy_per_atom": -5.8510788225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.40431529,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0056045,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:01.006000Z",
"spacegroup": 225
}
]
}