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{
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{
"id": "mp-1095979",
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{
"id": "mp-1206469",
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{
"id": "mp-1028126",
"created_at": "2022-09-04T14:45:28.201551Z",
"structure_string": "Ca1 Mg14 Bi1\n1.0\n6.531685 -0.000000 0.000000\n-3.265843 5.656605 0.000000\n-0.000000 0.000000 10.600553\nCa Mg Bi\n1 14 1\ndirect\n0.166667 0.333333 0.125000 Ca\n0.170728 0.835364 0.125000 Mg\n0.162527 0.831263 0.625000 Mg\n0.664636 0.329272 0.125000 Mg\n0.668737 0.337473 0.625000 Mg\n0.664636 0.835364 0.125000 Mg\n0.668737 0.831263 0.625000 Mg\n0.336202 0.163798 0.376046 Mg\n0.336202 0.163798 0.873954 Mg\n0.336202 0.672404 0.376046 Mg\n0.336202 0.672404 0.873954 Mg\n0.827596 0.163798 0.376046 Mg\n0.827596 0.163798 0.873954 Mg\n0.833333 0.666667 0.370845 Mg\n0.833333 0.666667 0.879155 Mg\n0.166667 0.333333 0.625000 Bi\n",
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{
"id": "mp-556781",
"created_at": "2022-09-04T14:45:28.255673Z",
"structure_string": "Y6 Cu2 Ge2 S14\n1.0\n4.946207 -8.567082 0.000000\n4.946207 8.567082 0.000000\n0.000000 0.000000 5.825266\nY Cu Ge S\n6 2 2 14\ndirect\n0.133796 0.776335 0.751385 Y\n0.776335 0.642539 0.251385 Y\n0.357461 0.133796 0.251385 Y\n0.642539 0.866204 0.751385 Y\n0.866204 0.223665 0.251385 Y\n0.223665 0.357461 0.751385 Y\n0.000000 0.000000 0.193062 Cu\n0.000000 0.000000 0.693062 Cu\n0.666667 0.333333 0.832623 Ge\n0.333333 0.666667 0.332623 Ge\n0.479852 0.577793 0.494017 S\n0.902059 0.479852 0.994017 S\n0.900352 0.159536 0.715349 S\n0.099648 0.840464 0.215349 S\n0.097941 0.520148 0.494017 S\n0.333333 0.666667 0.953663 S\n0.740816 0.900352 0.215349 S\n0.666667 0.333333 0.453663 S\n0.577793 0.097941 0.994017 S\n0.259184 0.099648 0.715349 S\n0.159536 0.259184 0.215349 S\n0.422207 0.902059 0.494017 S\n0.840464 0.740816 0.715349 S\n0.520148 0.422207 0.994017 S\n",
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{
"id": "mp-1120810",
"created_at": "2022-09-04T14:45:28.273795Z",
"structure_string": "Dy4 Te6 Se2\n1.0\n8.176770 3.677932 0.000000\n-8.176770 3.677932 0.000000\n0.000000 0.424622 8.660593\nDy Te Se\n4 6 2\ndirect\n0.345656 0.471571 0.078245 Dy\n0.235730 0.763157 0.581749 Dy\n0.471571 0.345656 0.578245 Dy\n0.763157 0.235730 0.081749 Dy\n0.906129 0.734236 0.480684 Te\n0.734236 0.906129 0.980684 Te\n0.142548 0.570989 0.901088 Te\n0.570989 0.142548 0.401088 Te\n0.516534 0.313651 0.918709 Te\n0.313651 0.516534 0.418709 Te\n0.973878 0.131322 0.210526 Se\n0.131322 0.973878 0.710526 Se\n",
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{
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"structure_string": "Rb4 C1 O4\n1.0\n6.609828 0.000000 0.000000\n0.000000 6.609828 0.000000\n0.000000 0.000000 4.984187\nRb C O\n4 1 4\ndirect\n0.695834 0.789630 0.831584 Rb\n0.789630 0.304166 0.168416 Rb\n0.304166 0.210370 0.831584 Rb\n0.210370 0.695834 0.168416 Rb\n0.500000 0.500000 0.500000 C\n0.398738 0.353334 0.333475 O\n0.353334 0.601262 0.666525 O\n0.601262 0.646666 0.333475 O\n0.646666 0.398738 0.666525 O\n",
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{
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{
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"id": "mp-754796",
"created_at": "2022-09-04T14:45:28.388881Z",
"structure_string": "Na4 Tm4 O8\n1.0\n6.559425 3.310114 0.000000\n-6.559425 3.310114 0.000000\n0.000000 3.182738 4.945202\nNa Tm O\n4 4 8\ndirect\n0.555827 0.444173 0.250000 Na\n0.680567 0.319433 0.750000 Na\n0.319433 0.680567 0.250000 Na\n0.444173 0.555827 0.750000 Na\n0.193043 0.806957 0.750000 Tm\n0.933138 0.066862 0.750000 Tm\n0.066862 0.933138 0.250000 Tm\n0.806957 0.193043 0.250000 Tm\n0.139016 0.266112 0.294018 O\n0.583409 0.959497 0.707687 O\n0.040503 0.416591 0.792313 O\n0.266112 0.139016 0.794018 O\n0.733888 0.860984 0.205982 O\n0.959497 0.583409 0.207687 O\n0.416591 0.040503 0.292313 O\n0.860984 0.733888 0.705982 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Na",
"Tm",
"O"
],
"chemical_system": "Na-O-Tm",
"density": 6.926033868698293,
"density_atomic": 0.07450702606381548,
"volume": 214.74484817439838,
"volume_molar": 8.082648144944102,
"formula_full": "Na4 Tm4 O8",
"formula_reduced": "NaTmO2",
"formula_anonymous": "ABC2",
"energy": -114.21446961,
"energy_per_atom": -7.138404350625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -108.71846961,
"band_gap": 4.204400000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.7e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:59.108000Z",
"spacegroup": 15
}
]
}