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{
"id": "mp-1105761",
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"structure_string": "Ca12 Hg4\n1.0\n7.970644 0.000000 0.000000\n0.000000 10.291766 0.000000\n0.000000 0.000000 6.948293\nCa Hg\n12 4\ndirect\n0.679433 0.059706 0.338326 Ca\n0.179433 0.440294 0.161674 Ca\n0.320567 0.559706 0.661674 Ca\n0.820567 0.940294 0.838326 Ca\n0.320567 0.940294 0.661674 Ca\n0.820567 0.559706 0.838326 Ca\n0.679433 0.440294 0.338326 Ca\n0.179433 0.059706 0.161674 Ca\n0.529630 0.250000 0.863900 Ca\n0.029630 0.250000 0.636100 Ca\n0.470370 0.750000 0.136100 Ca\n0.970370 0.750000 0.363900 Ca\n0.881448 0.250000 0.056106 Hg\n0.381448 0.250000 0.443894 Hg\n0.118552 0.750000 0.943894 Hg\n0.618552 0.750000 0.556106 Hg\n",
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{
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{
"id": "mp-1186910",
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"spacegroup": 139
},
{
"id": "mp-1112906",
"created_at": "2022-09-04T14:40:34.866553Z",
"structure_string": "Cs2 Hg1 Bi1 Cl6\n1.0\n0.000000 5.626595 5.626595\n5.626595 0.000000 5.626595\n5.626595 5.626595 0.000000\nCs Hg Bi Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Bi\n0.757705 0.242295 0.242295 Cl\n0.242295 0.242295 0.757705 Cl\n0.242295 0.757705 0.757705 Cl\n0.242295 0.757705 0.242295 Cl\n0.757705 0.242295 0.757705 Cl\n0.757705 0.757705 0.242295 Cl\n",
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{
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"structure_string": "Pr2 Nd2\n1.0\n1.853756 -3.210800 0.000000\n1.853756 3.210800 0.000000\n0.000000 0.000000 11.971509\nPr Nd\n2 2\ndirect\n0.000000 0.000000 0.500000 Pr\n0.000000 0.000000 0.000000 Pr\n0.333333 0.666667 0.250000 Nd\n0.666667 0.333333 0.750000 Nd\n",
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{
"id": "mp-1025654",
"created_at": "2022-09-04T14:45:11.515787Z",
"structure_string": "Te4 Mo2 W1 S2\n1.0\n1.711378 -2.964194 0.000000\n1.711378 2.964194 0.000000\n0.000000 0.000000 31.605159\nTe Mo W S\n4 2 1 2\ndirect\n0.666667 0.333333 0.709841 Te\n0.666667 0.333333 0.172474 Te\n0.666667 0.333333 0.827526 Te\n0.666667 0.333333 0.290159 Te\n0.333333 0.666667 0.768683 Mo\n0.333333 0.666667 0.231317 Mo\n0.666667 0.333333 0.000000 W\n0.333333 0.666667 0.047509 S\n0.333333 0.666667 0.952491 S\n",
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"density_atomic": 0.028067385886648803,
"volume": 320.65686617011073,
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"formula_full": "Te4 Mo2 W1 S2",
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"formula_anonymous": "AB2C2D4",
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{
"id": "mp-1224083",
"created_at": "2022-09-04T14:41:09.597304Z",
"structure_string": "In3 Ag3 Hg2 Te8\n1.0\n6.620417 0.000000 0.000000\n0.000000 6.620417 0.000000\n0.000000 0.000000 13.006115\nIn Ag Hg Te\n3 3 2 8\ndirect\n0.500000 0.000000 0.249225 In\n0.000000 0.500000 0.750775 In\n0.500000 0.500000 0.000000 In\n0.000000 0.500000 0.249485 Ag\n0.500000 0.000000 0.750515 Ag\n0.000000 0.000000 0.000000 Ag\n0.500000 0.500000 0.500000 Hg\n0.000000 0.000000 0.500000 Hg\n0.753785 0.252237 0.371516 Te\n0.249010 0.756171 0.875333 Te\n0.246215 0.747763 0.371516 Te\n0.750990 0.243829 0.875333 Te\n0.243829 0.249010 0.124667 Te\n0.747763 0.753785 0.628484 Te\n0.756171 0.750990 0.124667 Te\n0.252237 0.246215 0.628484 Te\n",
"nsites": 16,
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"formula_full": "In3 Ag3 Hg2 Te8",
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{
"id": "mp-1196026",
"created_at": "2022-09-04T14:48:19.156587Z",
"structure_string": "Cs1 Er10 C4 I18\n1.0\n11.442007 0.000000 0.000000\n-5.705545 9.917744 0.000000\n-3.892627 -2.987831 10.361261\nCs Er C I\n1 10 4 18\ndirect\n0.000000 0.500000 0.500000 Cs\n0.962214 0.926882 0.678286 Er\n0.037786 0.073118 0.321714 Er\n0.385229 0.292977 0.288027 Er\n0.614771 0.707023 0.711973 Er\n0.945312 0.842332 0.000810 Er\n0.054688 0.157668 0.999190 Er\n0.349661 0.074676 0.015113 Er\n0.650339 0.925324 0.984887 Er\n0.272264 0.954850 0.284730 Er\n0.727736 0.045150 0.715270 Er\n0.141374 0.067287 0.195244 C\n0.858626 0.932713 0.804756 C\n0.217828 0.067115 0.118486 C\n0.782172 0.932885 0.881514 C\n0.242820 0.216553 0.831074 I\n0.757180 0.783447 0.168926 I\n0.703142 0.637376 0.502405 I\n0.296858 0.362624 0.497595 I\n0.692372 0.530332 0.847813 I\n0.307628 0.469668 0.152187 I\n0.142642 0.923393 0.496501 I\n0.857358 0.076607 0.503499 I\n0.617279 0.359534 0.181254 I\n0.382721 0.640466 0.818746 I\n0.096592 0.781048 0.830404 I\n0.903408 0.218952 0.169596 I\n0.559143 0.205547 0.494173 I\n0.440857 0.794453 0.505827 I\n0.040840 0.658813 0.157643 I\n0.959160 0.341187 0.842357 I\n0.532183 0.079490 0.833570 I\n0.467817 0.920510 0.166430 I\n",
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{
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{
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{
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"id": "mp-1209464",
"created_at": "2022-09-04T14:43:07.960484Z",
"structure_string": "Rb8 Zr6 B1 Br20\n1.0\n0.000000 8.543801 8.543801\n8.543801 0.000000 8.543801\n8.543801 8.543801 0.000000\nRb Zr B Br\n8 6 1 20\ndirect\n0.360917 0.360917 0.360917 Rb\n0.639083 0.639083 0.639083 Rb\n0.360917 0.360917 0.917250 Rb\n0.360917 0.917250 0.360917 Rb\n0.639083 0.639083 0.082750 Rb\n0.639083 0.082750 0.639083 Rb\n0.917250 0.360917 0.360917 Rb\n0.082750 0.639083 0.639083 Rb\n0.863550 0.136450 0.136450 Zr\n0.136450 0.863550 0.863550 Zr\n0.136450 0.863550 0.136450 Zr\n0.863550 0.136450 0.863550 Zr\n0.136450 0.136450 0.863550 Zr\n0.863550 0.863550 0.136450 Zr\n0.000000 0.000000 0.000000 B\n0.318210 0.000000 0.000000 Br\n0.681790 0.000000 0.000000 Br\n0.000000 0.318210 0.681790 Br\n0.000000 0.681790 0.318210 Br\n0.000000 0.318210 0.000000 Br\n0.681790 0.000000 0.318210 Br\n0.000000 0.681790 0.000000 Br\n0.318210 0.000000 0.681790 Br\n0.000000 0.000000 0.318210 Br\n0.000000 0.000000 0.681790 Br\n0.681790 0.318210 0.000000 Br\n0.318210 0.681790 0.000000 Br\n0.690846 0.309154 0.309154 Br\n0.309154 0.690846 0.690846 Br\n0.309154 0.690846 0.309154 Br\n0.690846 0.309154 0.690846 Br\n0.309154 0.309154 0.690846 Br\n0.690846 0.690846 0.309154 Br\n0.250000 0.250000 0.250000 Br\n0.750000 0.750000 0.750000 Br\n",
"nsites": 35,
"nelements": 4,
"elements": [
"Rb",
"Zr",
"B",
"Br"
],
"chemical_system": "B-Br-Rb-Zr",
"density": 3.780773087190187,
"density_atomic": 0.02805980675124936,
"volume": 1247.3357464745059,
"volume_molar": 21.461804114997566,
"formula_full": "Rb8 Zr6 B1 Br20",
"formula_reduced": "Rb8Zr6BBr20",
"formula_anonymous": "AB6C8D20",
"energy": -164.61583767000002,
"energy_per_atom": -4.703309647714287,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -153.93583767,
"band_gap": 0.0899999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.9413742,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:13.965000Z",
"spacegroup": 225
}
]
}