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{
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{
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{
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"structure_string": "Ba6 Co2 Ir4 O18\n1.0\n2.925596 -5.067281 0.000000\n2.925596 5.067281 0.000000\n0.000000 0.000000 14.470565\nBa Co Ir O\n6 2 4 18\ndirect\n0.333333 0.666667 0.087848 Ba\n0.666667 0.333333 0.912152 Ba\n0.666667 0.333333 0.587848 Ba\n0.333333 0.666667 0.412152 Ba\n0.000000 0.000000 0.250000 Ba\n0.000000 0.000000 0.750000 Ba\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.333333 0.666667 0.654897 Ir\n0.666667 0.333333 0.345103 Ir\n0.666667 0.333333 0.154897 Ir\n0.333333 0.666667 0.845103 Ir\n0.514531 0.029061 0.250000 O\n0.485469 0.970939 0.750000 O\n0.970939 0.485469 0.250000 O\n0.029061 0.514531 0.750000 O\n0.514531 0.485469 0.250000 O\n0.485469 0.514531 0.750000 O\n0.169425 0.338850 0.581845 O\n0.830575 0.661150 0.418155 O\n0.661150 0.830575 0.581845 O\n0.830575 0.661150 0.081845 O\n0.338850 0.169425 0.418155 O\n0.169425 0.338850 0.918155 O\n0.169425 0.830575 0.581845 O\n0.338850 0.169425 0.081845 O\n0.830575 0.169425 0.418155 O\n0.661150 0.830575 0.918155 O\n0.830575 0.169425 0.081845 O\n0.169425 0.830575 0.918155 O\n",
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{
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{
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"structure_string": "H24 C8 S4 N16\n1.0\n0.000000 -5.550369 0.000000\n-6.811451 2.775184 0.658202\n0.081410 0.000000 -14.975005\nH C S N\n24 8 4 16\ndirect\n0.554537 0.120869 0.869658 H\n0.445463 0.879131 0.130342 H\n0.433668 0.879131 0.630342 H\n0.566332 0.120869 0.369658 H\n0.759541 0.900230 0.480713 H\n0.240459 0.099770 0.519287 H\n0.859311 0.099770 0.019287 H\n0.140689 0.900230 0.980713 H\n0.387930 0.599538 0.840535 H\n0.612070 0.400462 0.159465 H\n0.788392 0.400462 0.659465 H\n0.211608 0.599538 0.340535 H\n0.559165 0.666521 0.508463 H\n0.440835 0.333479 0.491537 H\n0.892643 0.333479 0.991537 H\n0.107357 0.666521 0.008463 H\n0.236084 0.085971 0.837299 H\n0.763916 0.914029 0.162701 H\n0.150113 0.914029 0.662701 H\n0.849887 0.085971 0.337299 H\n0.795747 0.633245 0.702244 H\n0.204253 0.366755 0.297756 H\n0.162501 0.366755 0.797756 H\n0.837499 0.633245 0.202244 H\n0.492228 0.375231 0.864206 C\n0.507772 0.624769 0.135794 C\n0.116997 0.624769 0.635794 C\n0.883003 0.375231 0.364206 C\n0.830167 0.676970 0.410350 C\n0.169833 0.323030 0.589650 C\n0.153198 0.323030 0.089650 C\n0.846802 0.676970 0.910350 C\n0.782012 0.843218 0.849110 S\n0.217988 0.156782 0.150890 S\n0.938794 0.156782 0.650890 S\n0.061206 0.843218 0.349110 S\n0.726628 0.480146 0.904844 N\n0.273372 0.519854 0.095156 N\n0.246482 0.519854 0.595156 N\n0.753518 0.480146 0.404844 N\n0.424927 0.178786 0.851238 N\n0.575073 0.821214 0.148762 N\n0.246141 0.821214 0.648762 N\n0.753859 0.178786 0.351238 N\n0.698324 0.752398 0.468582 N\n0.301676 0.247602 0.531418 N\n0.945926 0.247602 0.031418 N\n0.054074 0.752398 0.968582 N\n0.317881 0.449565 0.839889 N\n0.682119 0.550435 0.160111 N\n0.868316 0.550435 0.660111 N\n0.131684 0.449565 0.339889 N\n",
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{
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{
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{
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{
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"structure_string": "La2 Br6 O14\n1.0\n6.592393 0.000000 0.000000\n1.861735 7.115260 0.000000\n0.363707 0.900709 8.732538\nLa Br O\n2 6 14\ndirect\n0.797193 0.795993 0.243913 La\n0.202807 0.204007 0.756087 La\n0.310368 0.742621 0.524094 Br\n0.689632 0.257379 0.475906 Br\n0.326666 0.744859 0.023295 Br\n0.673334 0.255141 0.976705 Br\n0.825559 0.704445 0.817056 Br\n0.174441 0.295555 0.182944 Br\n0.606696 0.102725 0.128102 O\n0.393304 0.897275 0.871898 O\n0.542762 0.680928 0.142260 O\n0.457238 0.319072 0.857740 O\n0.750596 0.029599 0.441416 O\n0.249404 0.970401 0.558584 O\n0.565684 0.696508 0.465721 O\n0.434316 0.303492 0.534279 O\n0.923559 0.798280 0.967467 O\n0.076441 0.201720 0.032533 O\n0.164475 0.746001 0.369965 O\n0.835525 0.253999 0.630035 O\n0.959151 0.457768 0.253674 O\n0.040849 0.542232 0.746326 O\n",
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{
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"structure_string": "K2 Li1 Ir1 F6\n1.0\n0.000000 4.117488 4.117488\n4.117488 0.000000 4.117488\n4.117488 4.117488 0.000000\nK Li Ir F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Ir\n0.247597 0.247597 0.752403 F\n0.247597 0.752403 0.752403 F\n0.752403 0.752403 0.247597 F\n0.247597 0.752403 0.247597 F\n0.752403 0.247597 0.752403 F\n0.752403 0.247597 0.247597 F\n",
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"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.46811662,
"band_gap": 2.0832,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0018999,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.260000Z",
"spacegroup": 225
},
{
"id": "mp-1220845",
"created_at": "2022-09-04T14:39:12.701024Z",
"structure_string": "Na9 Sm1 Ge4 Se12\n1.0\n6.215508 7.156793 0.000000\n-6.215508 7.156793 0.000000\n0.000000 2.119317 7.727553\nNa Sm Ge Se\n9 1 4 12\ndirect\n0.653846 0.848193 0.747576 Na\n0.151807 0.346154 0.252424 Na\n0.343137 0.150549 0.752481 Na\n0.849451 0.656863 0.247519 Na\n0.003339 0.501644 0.746938 Na\n0.498356 0.996661 0.253062 Na\n0.072580 0.927420 0.500000 Na\n0.932009 0.067991 0.000000 Na\n0.425376 0.574624 0.500000 Na\n0.572028 0.427972 0.000000 Sm\n0.273814 0.779897 0.133190 Ge\n0.783914 0.278841 0.630342 Ge\n0.220103 0.726186 0.866810 Ge\n0.721159 0.216086 0.369658 Ge\n0.138215 0.634520 0.370410 Se\n0.633158 0.147105 0.873648 Se\n0.365480 0.861785 0.629590 Se\n0.852895 0.366842 0.126352 Se\n0.535492 0.709470 0.116822 Se\n0.034548 0.218863 0.623985 Se\n0.222232 0.034248 0.124065 Se\n0.712122 0.532479 0.637961 Se\n0.965752 0.777768 0.875935 Se\n0.467521 0.287878 0.362039 Se\n0.290530 0.464508 0.883178 Se\n0.781137 0.965452 0.376015 Se\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Na",
"Sm",
"Ge",
"Se"
],
"chemical_system": "Ge-Na-Se-Sm",
"density": 3.8533409249858037,
"density_atomic": 0.03781867196010415,
"volume": 687.4910897830586,
"volume_molar": 15.923723515074526,
"formula_full": "Na9 Sm1 Ge4 Se12",
"formula_reduced": "Na9Sm(GeSe3)4",
"formula_anonymous": "AB4C9D12",
"energy": -107.26229342,
"energy_per_atom": -4.125472823846154,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -101.59829342,
"band_gap": 1.7108,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0025898,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.315000Z",
"spacegroup": 5
}
]
}