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{
"id": "mp-1190190",
"created_at": "2022-09-04T14:48:08.582828Z",
"structure_string": "Yb8 Br16\n1.0\n7.051217 0.000000 0.000000\n0.000000 7.286318 0.000000\n0.000000 0.000000 13.809225\nYb Br\n8 16\ndirect\n0.774034 0.547784 0.611779 Yb\n0.225966 0.952216 0.111779 Yb\n0.725966 0.047784 0.388221 Yb\n0.274034 0.452216 0.888221 Yb\n0.225966 0.452216 0.388221 Yb\n0.774034 0.047784 0.888221 Yb\n0.274034 0.952216 0.611779 Yb\n0.725966 0.547784 0.111779 Yb\n0.650205 0.884246 0.706638 Br\n0.349795 0.615754 0.206638 Br\n0.849795 0.384246 0.293362 Br\n0.150205 0.115754 0.793362 Br\n0.349795 0.115754 0.293362 Br\n0.650205 0.384246 0.793362 Br\n0.150205 0.615754 0.706638 Br\n0.849795 0.884246 0.206638 Br\n0.501306 0.736419 0.470794 Br\n0.498694 0.763581 0.970794 Br\n0.998694 0.236419 0.529206 Br\n0.001306 0.263581 0.029206 Br\n0.498694 0.263581 0.529206 Br\n0.501306 0.236419 0.029206 Br\n0.001306 0.763581 0.470794 Br\n0.998694 0.736419 0.970794 Br\n",
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{
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"structure_string": "Bi4 W4 O8\n1.0\n-3.237848 3.237848 6.377061\n3.237848 -3.237848 6.377061\n3.237848 3.237848 -6.377061\nBi W O\n4 4 8\ndirect\n0.875000 0.625000 0.250000 Bi\n0.375000 0.625000 0.750000 Bi\n0.375000 0.625000 0.250000 Bi\n0.375000 0.125000 0.750000 Bi\n0.375000 0.125000 0.250000 W\n0.875000 0.125000 0.750000 W\n0.875000 0.125000 0.250000 W\n0.875000 0.625000 0.750000 W\n0.186525 0.382436 0.195911 O\n0.186525 0.990614 0.804089 O\n0.132436 0.436525 0.695911 O\n0.563475 0.867564 0.304089 O\n0.740614 0.436525 0.304089 O\n0.563475 0.259386 0.695911 O\n0.617564 0.813475 0.804089 O\n0.009386 0.813475 0.195911 O\n",
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"volume": 267.41974890348064,
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"formula_full": "Bi4 W4 O8",
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"updated_at": "2021-11-28T01:38:28.432000Z",
"spacegroup": 141
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{
"id": "mp-1147659",
"created_at": "2022-09-04T14:48:05.771924Z",
"structure_string": "K2 Cu1 I2 F2\n1.0\n5.291165 0.000000 0.000000\n0.000000 5.291165 0.000000\n0.000000 0.000000 7.525224\nK Cu I F\n2 1 2 2\ndirect\n0.000000 0.500000 0.500000 K\n0.500000 0.000000 0.500000 K\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.000000 I\n0.500000 0.000000 0.000000 I\n0.000000 0.000000 0.500000 F\n0.500000 0.500000 0.500000 F\n",
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{
"id": "mp-1209678",
"created_at": "2022-09-04T14:48:10.193861Z",
"structure_string": "Sn2 Pt2 N8 Cl12\n1.0\n4.858217 -5.838297 0.000000\n4.858217 5.838297 0.000000\n0.000000 0.000000 12.264521\nSn Pt N Cl\n2 2 8 12\ndirect\n0.500000 0.500000 0.000000 Sn\n0.000000 0.000000 0.500000 Sn\n0.000000 0.000000 0.000000 Pt\n0.500000 0.500000 0.500000 Pt\n0.147260 0.102563 0.122396 N\n0.852740 0.897437 0.877604 N\n0.352740 0.397437 0.622396 N\n0.397437 0.352740 0.377604 N\n0.647260 0.602563 0.377604 N\n0.602563 0.647260 0.622396 N\n0.102563 0.147260 0.877604 N\n0.897437 0.852740 0.122396 N\n0.825903 0.174097 0.386381 Cl\n0.174097 0.825903 0.613619 Cl\n0.674097 0.325903 0.886381 Cl\n0.325903 0.674097 0.113619 Cl\n0.823247 0.631135 0.107209 Cl\n0.176753 0.368865 0.892791 Cl\n0.676753 0.868865 0.607209 Cl\n0.868865 0.676753 0.392791 Cl\n0.323247 0.131135 0.392791 Cl\n0.131135 0.323247 0.607209 Cl\n0.631135 0.823247 0.892791 Cl\n0.368865 0.176753 0.107209 Cl\n",
"nsites": 24,
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"formula_full": "Sn2 Pt2 N8 Cl12",
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"spacegroup": 64
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{
"id": "mp-1079686",
"created_at": "2022-09-04T14:48:07.950986Z",
"structure_string": "Ba1 Ho1 Co2 O6\n1.0\n3.818911 0.000000 0.000000\n0.000000 3.818911 0.000000\n0.000000 0.000000 7.857278\nBa Ho Co O\n1 1 2 6\ndirect\n0.500000 0.500000 0.500000 Ba\n0.500000 0.500000 0.000000 Ho\n0.000000 0.000000 0.756208 Co\n0.000000 0.000000 0.243792 Co\n0.000000 0.000000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.788812 O\n0.000000 0.500000 0.788812 O\n0.500000 0.000000 0.211188 O\n0.000000 0.500000 0.211188 O\n",
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"formula_full": "Ba1 Ho1 Co2 O6",
"formula_reduced": "BaHo(CoO3)2",
"formula_anonymous": "ABC2D6",
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{
"id": "mp-756489",
"created_at": "2022-09-04T14:48:09.596487Z",
"structure_string": "Li12 Fe2 S8\n1.0\n4.038562 -6.994995 0.000000\n4.038562 6.994995 0.000000\n0.000000 0.000000 6.286475\nLi Fe S\n12 2 8\ndirect\n0.152363 0.847637 0.526273 Li\n0.079405 0.539702 0.886692 Li\n0.460298 0.920595 0.886692 Li\n0.152363 0.304725 0.526273 Li\n0.460298 0.539702 0.886692 Li\n0.304725 0.152363 0.026273 Li\n0.695275 0.847637 0.526273 Li\n0.539702 0.460298 0.386692 Li\n0.847637 0.695275 0.026273 Li\n0.539702 0.079405 0.386692 Li\n0.920595 0.460298 0.386692 Li\n0.847637 0.152363 0.026273 Li\n0.333333 0.666667 0.253015 Fe\n0.666667 0.333333 0.753015 Fe\n0.178360 0.821640 0.133343 S\n0.333333 0.666667 0.619348 S\n0.178360 0.356720 0.133343 S\n0.643280 0.821640 0.133343 S\n0.356720 0.178360 0.633343 S\n0.821640 0.643280 0.633343 S\n0.666667 0.333333 0.119348 S\n0.821640 0.178360 0.633343 S\n",
"nsites": 22,
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"elements": [
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"density": 2.11085025110299,
"density_atomic": 0.06194001831131707,
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{
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"created_at": "2022-09-04T14:48:12.887636Z",
"structure_string": "Cr4 Re4 O16\n1.0\n-0.089541 -4.933809 3.006496\n4.852204 4.921368 2.664681\n-4.735388 -0.023535 5.372192\nCr Re O\n4 4 16\ndirect\n0.753623 0.017016 0.509753 Cr\n0.246372 0.982977 0.490246 Cr\n0.253630 0.517023 0.009756 Cr\n0.746367 0.482979 0.990244 Cr\n0.721772 0.499963 0.500017 Re\n0.221745 0.999960 0.000022 Re\n0.278237 0.500037 0.499978 Re\n0.778219 0.000040 0.999980 Re\n0.091635 0.683097 0.499678 O\n0.591651 0.183099 0.999683 O\n0.408328 0.816903 0.000318 O\n0.908311 0.316903 0.500320 O\n0.393410 0.277014 0.490408 O\n0.893369 0.777018 0.990415 O\n0.106644 0.222982 0.009588 O\n0.606688 0.722985 0.509589 O\n0.612684 0.996469 0.294057 O\n0.112670 0.496465 0.794078 O\n0.410278 0.503548 0.205935 O\n0.910262 0.003544 0.705950 O\n0.887306 0.503537 0.205968 O\n0.387314 0.003541 0.705951 O\n0.089735 0.996448 0.294041 O\n0.589747 0.496452 0.794024 O\n",
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{
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"structure_string": "Bi2 I2 O2\n1.0\n4.028305 0.000000 0.000000\n0.000000 4.028305 0.000000\n0.000000 0.000000 9.759282\nBi I O\n2 2 2\ndirect\n0.000000 0.500000 0.873221 Bi\n0.500000 0.000000 0.126779 Bi\n0.500000 0.000000 0.681227 I\n0.000000 0.500000 0.318773 I\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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{
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"structure_string": "Mg1 Sc5 Al4\n1.0\n3.354427 0.000000 0.000000\n0.000000 3.354427 0.000000\n0.000000 0.000000 17.661649\nMg Sc Al\n1 5 4\ndirect\n0.500000 0.500000 0.000000 Mg\n0.000000 0.000000 0.891324 Sc\n0.000000 0.000000 0.108676 Sc\n0.000000 0.000000 0.304109 Sc\n0.000000 0.000000 0.500000 Sc\n0.000000 0.000000 0.695891 Sc\n0.500000 0.500000 0.203806 Al\n0.500000 0.500000 0.401533 Al\n0.500000 0.500000 0.598467 Al\n0.500000 0.500000 0.796194 Al\n",
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{
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"created_at": "2022-09-04T14:47:59.239209Z",
"structure_string": "K12 Np4 O8 F20\n1.0\n-4.641657 4.641657 9.191180\n4.641657 -4.641657 9.191180\n4.641657 4.641657 -9.191180\nK Np O F\n12 4 8 20\ndirect\n0.676348 0.151894 0.054792 K\n0.371556 0.926348 0.024453 K\n0.901894 0.347103 0.975547 K\n0.097103 0.621556 0.945208 K\n0.073652 0.098106 0.445208 K\n0.378444 0.323652 0.475547 K\n0.848106 0.902897 0.524453 K\n0.652897 0.628444 0.554792 K\n0.500000 0.500000 0.000000 K\n0.250000 0.750000 0.500000 K\n0.000000 0.000000 0.000000 K\n0.750000 0.250000 0.500000 K\n0.021255 0.521255 0.500000 Np\n0.271255 0.271255 0.000000 Np\n0.728745 0.728745 0.000000 Np\n0.478745 0.978745 0.500000 Np\n0.230819 0.464536 0.151976 O\n0.828843 0.480819 0.266283 O\n0.214536 0.562560 0.733717 O\n0.312560 0.078843 0.848024 O\n0.519181 0.785464 0.348024 O\n0.921157 0.769181 0.233717 O\n0.535464 0.687440 0.766283 O\n0.437440 0.171157 0.651976 O\n0.748649 0.067493 0.775819 F\n0.722830 0.998649 0.181155 F\n0.817493 0.541675 0.818845 F\n0.291675 0.972830 0.224181 F\n0.001351 0.182507 0.724181 F\n0.027170 0.251351 0.318845 F\n0.932507 0.708325 0.681155 F\n0.458325 0.277170 0.275819 F\n0.604642 0.104642 0.500000 F\n0.854642 0.854642 0.000000 F\n0.145358 0.145358 0.000000 F\n0.895358 0.395358 0.500000 F\n0.512579 0.388739 0.162895 F\n0.099683 0.762579 0.623840 F\n0.138739 0.475844 0.376160 F\n0.225844 0.349683 0.837105 F\n0.237421 0.861261 0.337105 F\n0.650317 0.487421 0.876160 F\n0.611261 0.774156 0.123840 F\n0.524156 0.900317 0.662895 F\n",
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{
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"created_at": "2022-09-04T14:47:58.361483Z",
"structure_string": "Fe2 Br6\n1.0\n6.673860 -3.157973 0.000000\n6.673860 3.157973 0.000000\n5.179553 0.000000 5.261695\nFe Br\n2 6\ndirect\n0.333426 0.333426 0.333426 Fe\n0.666574 0.666574 0.666574 Fe\n0.441405 0.701677 0.071344 Br\n0.701677 0.071344 0.441405 Br\n0.071344 0.441405 0.701677 Br\n0.558595 0.298323 0.928656 Br\n0.298323 0.928656 0.558595 Br\n0.928656 0.558595 0.298323 Br\n",
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],
"chemical_system": "Br-Fe",
"density": 4.425671475225835,
"density_atomic": 0.03607022211016785,
"volume": 221.7895962926404,
"volume_molar": 16.695602099723185,
"formula_full": "Fe2 Br6",
"formula_reduced": "FeBr3",
"formula_anonymous": "AB3",
"energy": -32.87065925,
"energy_per_atom": -4.10883240625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.66665925,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9825254,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:28.448000Z",
"spacegroup": 148
},
{
"id": "mp-1078159",
"created_at": "2022-09-04T14:48:07.221719Z",
"structure_string": "Ce2 Fe1 Se2 O2\n1.0\n1.959992 5.720224 0.000000\n-1.959992 5.720224 0.000000\n0.000000 3.759038 6.092109\nCe Fe Se O\n2 1 2 2\ndirect\n0.308859 0.308859 0.241813 Ce\n0.691141 0.691141 0.758187 Ce\n0.500000 0.500000 0.500000 Fe\n0.060201 0.060201 0.176197 Se\n0.939799 0.939799 0.823803 Se\n0.302409 0.302409 0.580821 O\n0.697591 0.697591 0.419179 O\n",
"nsites": 7,
"nelements": 4,
"elements": [
"Ce",
"Fe",
"Se",
"O"
],
"chemical_system": "Ce-Fe-O-Se",
"density": 6.393907933642377,
"density_atomic": 0.05124282269426325,
"volume": 136.6044966290209,
"volume_molar": 11.752164387841562,
"formula_full": "Ce2 Fe1 Se2 O2",
"formula_reduced": "Ce2Fe(SeO)2",
"formula_anonymous": "AB2C2D2",
"energy": -54.49314905,
"energy_per_atom": -7.7847355785714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.91914905,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0010975,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:28.449000Z",
"spacegroup": 12
}
]
}