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{
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{
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{
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{
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"structure_string": "Mn8 Zn4 Cu8 O32\n1.0\n6.403259 0.000000 -0.056772\n0.000000 8.304935 0.000000\n-0.011735 0.000000 11.883688\nMn Zn Cu O\n8 4 8 32\ndirect\n0.099053 0.461045 0.845198 Mn\n0.099053 0.038955 0.345198 Mn\n0.611639 0.090939 0.131603 Mn\n0.900947 0.961045 0.654802 Mn\n0.388361 0.909061 0.868397 Mn\n0.388361 0.590939 0.368397 Mn\n0.611639 0.409061 0.631603 Mn\n0.900947 0.538955 0.154802 Mn\n0.110344 0.167110 0.050098 Zn\n0.889656 0.832890 0.949902 Zn\n0.889656 0.667110 0.449902 Zn\n0.110344 0.332890 0.550098 Zn\n0.761903 0.175405 0.864869 Cu\n0.387685 0.053337 0.631709 Cu\n0.612315 0.946663 0.368291 Cu\n0.238097 0.824595 0.135131 Cu\n0.761903 0.324595 0.364869 Cu\n0.387685 0.446663 0.131709 Cu\n0.238097 0.675405 0.635131 Cu\n0.612315 0.553337 0.868291 Cu\n0.034491 0.231376 0.393723 O\n0.670812 0.014345 0.590632 O\n0.188842 0.579093 0.470513 O\n0.811158 0.079093 0.029487 O\n0.034491 0.268624 0.893723 O\n0.965509 0.768624 0.606277 O\n0.089539 0.101296 0.616175 O\n0.515885 0.899408 0.139215 O\n0.515885 0.600592 0.639215 O\n0.320669 0.867509 0.728524 O\n0.679331 0.367509 0.771476 O\n0.484115 0.100592 0.860785 O\n0.910461 0.898704 0.383825 O\n0.875630 0.533301 0.297827 O\n0.414862 0.280776 0.584945 O\n0.414862 0.219224 0.084945 O\n0.124370 0.033301 0.202173 O\n0.484115 0.399408 0.360785 O\n0.124370 0.466699 0.702173 O\n0.811158 0.420907 0.529487 O\n0.670812 0.485655 0.090632 O\n0.679331 0.132492 0.271476 O\n0.965509 0.731376 0.106277 O\n0.089539 0.398704 0.116175 O\n0.188842 0.920907 0.970513 O\n0.585138 0.780776 0.915055 O\n0.329187 0.985655 0.409368 O\n0.329187 0.514345 0.909368 O\n0.910461 0.601296 0.883825 O\n0.585138 0.719224 0.415055 O\n0.320669 0.632491 0.228524 O\n0.875630 0.966699 0.797827 O\n",
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{
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{
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"created_at": "2022-09-04T14:47:14.052694Z",
"structure_string": "Mg2 Tl4 H24 Se4 O28\n1.0\n12.910125 0.000000 0.000000\n0.000000 6.475879 0.000000\n0.000000 2.603040 9.182553\nMg Tl H Se O\n2 4 24 4 28\ndirect\n0.500000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.141963 0.646537 0.620359 Tl\n0.641963 0.353463 0.879641 Tl\n0.858037 0.353463 0.379641 Tl\n0.358037 0.646537 0.120359 Tl\n0.411803 0.680038 0.709136 H\n0.911803 0.319962 0.790864 H\n0.588197 0.319962 0.290864 H\n0.088197 0.680038 0.209136 H\n0.374527 0.901571 0.737217 H\n0.874527 0.098429 0.762783 H\n0.625473 0.098429 0.262783 H\n0.125473 0.901571 0.237217 H\n0.403142 0.064895 0.237813 H\n0.903142 0.935105 0.262187 H\n0.596858 0.935105 0.762187 H\n0.096858 0.064895 0.737813 H\n0.317512 0.997436 0.360309 H\n0.817512 0.002564 0.139691 H\n0.682488 0.002564 0.639691 H\n0.182488 0.997436 0.860309 H\n0.558775 0.669341 0.400984 H\n0.058775 0.330659 0.099016 H\n0.441225 0.330659 0.599016 H\n0.941225 0.669341 0.900984 H\n0.638611 0.675183 0.525375 H\n0.138611 0.324817 0.974625 H\n0.361389 0.324817 0.474625 H\n0.861389 0.675183 0.025375 H\n0.358914 0.261408 0.905666 Se\n0.858914 0.738592 0.594334 Se\n0.641086 0.738592 0.094334 Se\n0.141086 0.261408 0.405666 Se\n0.257471 0.421599 0.910368 O\n0.757471 0.578401 0.589632 O\n0.742529 0.578401 0.089632 O\n0.242529 0.421599 0.410368 O\n0.426614 0.217321 0.060870 O\n0.926614 0.782679 0.439130 O\n0.573386 0.782679 0.939130 O\n0.073386 0.217321 0.560870 O\n0.438295 0.393374 0.770028 O\n0.938295 0.606626 0.729972 O\n0.561705 0.606626 0.229972 O\n0.061705 0.393374 0.270028 O\n0.318470 0.028847 0.877266 O\n0.818470 0.971153 0.622734 O\n0.681530 0.971153 0.122734 O\n0.181530 0.028847 0.377266 O\n0.396215 0.832826 0.661391 O\n0.896215 0.167174 0.838609 O\n0.603785 0.167174 0.338609 O\n0.103785 0.832826 0.161391 O\n0.391903 0.977383 0.339663 O\n0.891903 0.022617 0.160337 O\n0.608097 0.022617 0.660337 O\n0.108097 0.977383 0.839663 O\n0.566751 0.715820 0.490857 O\n0.066751 0.284180 0.009143 O\n0.433249 0.284180 0.509143 O\n0.933249 0.715820 0.990857 O\n",
"nsites": 62,
"nelements": 5,
"elements": [
"Mg",
"Tl",
"H",
"Se",
"O"
],
"chemical_system": "H-Mg-O-Se-Tl",
"density": 3.5779411879725713,
"density_atomic": 0.08076051375982797,
"volume": 767.7019017533806,
"volume_molar": 7.4567885710944335,
"formula_full": "Mg2 Tl4 H24 Se4 O28",
"formula_reduced": "MgTl2H12(SeO7)2",
"formula_anonymous": "AB2C2D12E14",
"energy": -333.25107489,
"energy_per_atom": -5.375017336935484,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -314.01507489,
"band_gap": 3.9844,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001568,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:54.845000Z",
"spacegroup": 14
},
{
"id": "mp-559447",
"created_at": "2022-09-04T14:40:56.341719Z",
"structure_string": "Gd6 Se8 O24 F2\n1.0\n5.287231 -9.157753 0.000000\n5.287231 9.157753 0.000000\n0.000000 0.000000 7.008645\nGd Se O F\n6 8 24 2\ndirect\n0.074817 0.537409 0.415423 Gd\n0.537409 0.462591 0.915423 Gd\n0.537409 0.074817 0.915423 Gd\n0.925183 0.462591 0.915423 Gd\n0.462591 0.537409 0.415423 Gd\n0.462591 0.925183 0.415423 Gd\n0.689218 0.844609 0.648607 Se\n0.310782 0.155391 0.148607 Se\n0.333333 0.666667 0.983546 Se\n0.844609 0.155391 0.148607 Se\n0.155391 0.310782 0.648607 Se\n0.155391 0.844609 0.648607 Se\n0.666667 0.333333 0.483546 Se\n0.844609 0.689218 0.148607 Se\n0.918814 0.334827 0.218642 O\n0.581607 0.418393 0.594019 O\n0.583987 0.918814 0.718642 O\n0.636149 0.818074 0.412730 O\n0.665173 0.081186 0.218642 O\n0.334827 0.918814 0.718642 O\n0.416013 0.081186 0.218642 O\n0.818074 0.636149 0.912730 O\n0.665173 0.583987 0.218642 O\n0.181926 0.818074 0.412730 O\n0.081186 0.416013 0.718642 O\n0.418393 0.581607 0.094019 O\n0.581607 0.163214 0.594019 O\n0.818074 0.181926 0.912730 O\n0.334827 0.416013 0.718642 O\n0.363851 0.181926 0.912730 O\n0.418393 0.836786 0.094019 O\n0.081186 0.665173 0.718642 O\n0.416013 0.334827 0.218642 O\n0.163214 0.581607 0.094019 O\n0.583987 0.665173 0.718642 O\n0.181926 0.363851 0.412730 O\n0.836786 0.418393 0.594019 O\n0.918814 0.583987 0.218642 O\n0.333333 0.666667 0.461393 F\n0.666667 0.333333 0.961393 F\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Gd",
"Se",
"O",
"F"
],
"chemical_system": "F-Gd-O-Se",
"density": 4.886312186815409,
"density_atomic": 0.05893573742861902,
"volume": 678.705344926695,
"volume_molar": 10.218147804282275,
"formula_full": "Gd6 Se8 O24 F2",
"formula_reduced": "Gd3Se4O12F",
"formula_anonymous": "AB3C4D12",
"energy": -333.25688075000005,
"energy_per_atom": -8.33142201875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -315.84488075,
"band_gap": 2.768,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 42.000964,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:56.544000Z",
"spacegroup": 186
}
]
}