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{
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{
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{
"id": "mp-1198672",
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"structure_string": "Os4 Se4 S12 Cl16\n1.0\n9.315965 0.000000 0.000000\n0.000000 9.568412 0.000000\n0.000000 3.237609 11.429188\nOs Se S Cl\n4 4 12 16\ndirect\n0.802178 0.047683 0.774869 Os\n0.302178 0.952317 0.225131 Os\n0.670708 0.310666 0.709272 Os\n0.170708 0.689334 0.290728 Os\n0.797222 0.504100 0.785907 Se\n0.297222 0.495900 0.214093 Se\n0.393040 0.013088 0.866635 Se\n0.893040 0.986912 0.133365 Se\n0.978832 0.151415 0.219199 S\n0.478832 0.848585 0.780801 S\n0.320937 0.166294 0.695481 S\n0.820937 0.833706 0.304519 S\n0.505616 0.224400 0.604434 S\n0.005616 0.775600 0.395566 S\n0.862474 0.239719 0.620077 S\n0.362474 0.760281 0.379923 S\n0.641379 0.952806 0.675935 S\n0.141379 0.047194 0.324065 S\n0.640239 0.137201 0.876872 S\n0.140239 0.862799 0.123128 S\n0.483502 0.077979 0.306450 Cl\n0.983502 0.922021 0.693550 Cl\n0.001998 0.122746 0.877993 Cl\n0.501998 0.877254 0.122007 Cl\n0.810450 0.205449 0.459051 Cl\n0.310450 0.794551 0.540949 Cl\n0.812502 0.420462 0.978442 Cl\n0.312502 0.579538 0.021558 Cl\n0.497558 0.450048 0.785712 Cl\n0.997558 0.549952 0.214288 Cl\n0.026310 0.512143 0.741182 Cl\n0.526310 0.487857 0.258818 Cl\n0.695773 0.542042 0.557522 Cl\n0.195773 0.457958 0.442478 Cl\n0.802281 0.830145 0.934429 Cl\n0.302281 0.169855 0.065571 Cl\n",
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{
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"structure_string": "K3 Ga1\n1.0\n0.000000 4.533517 4.533517\n4.533517 0.000000 4.533517\n4.533517 4.533517 0.000000\nK Ga\n3 1\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Ga\n",
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{
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"structure_string": "Ba3 Na1\n1.0\n-2.981301 2.981301 6.626604\n2.981301 -2.981301 6.626604\n2.981301 2.981301 -6.626604\nBa Na\n3 1\ndirect\n0.750000 0.250000 0.500000 Ba\n0.250000 0.750000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.000000 Na\n",
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{
"id": "mp-567164",
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"structure_string": "B2 Rh2\n1.0\n1.688486 -2.924544 0.000000\n1.688486 2.924544 0.000000\n0.000000 0.000000 4.194574\nB Rh\n2 2\ndirect\n0.000000 0.000000 0.000000 B\n0.000000 0.000000 0.500000 B\n0.666667 0.333333 0.750000 Rh\n0.333333 0.666667 0.250000 Rh\n",
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{
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{
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"structure_string": "Tm16 Mg4 Ni4\n1.0\n0.000000 6.694390 6.694390\n6.694390 0.000000 6.694390\n6.694390 6.694390 0.000000\nTm Mg Ni\n16 4 4\ndirect\n0.596789 0.596789 0.596789 Tm\n0.596789 0.596789 0.209634 Tm\n0.596789 0.209634 0.596789 Tm\n0.209634 0.596789 0.596789 Tm\n0.063709 0.436291 0.436291 Tm\n0.436291 0.063709 0.063709 Tm\n0.436291 0.063709 0.436291 Tm\n0.063709 0.436291 0.063709 Tm\n0.436291 0.436291 0.063709 Tm\n0.063709 0.063709 0.436291 Tm\n0.185335 0.814665 0.814665 Tm\n0.814665 0.185335 0.185335 Tm\n0.814665 0.185335 0.814665 Tm\n0.185335 0.814665 0.185335 Tm\n0.814665 0.814665 0.185335 Tm\n0.185335 0.185335 0.814665 Tm\n0.829792 0.829792 0.829792 Mg\n0.829792 0.829792 0.510623 Mg\n0.829792 0.510623 0.829792 Mg\n0.510623 0.829792 0.829792 Mg\n0.392342 0.392342 0.392342 Ni\n0.392342 0.392342 0.822975 Ni\n0.392342 0.822975 0.392342 Ni\n0.822975 0.392342 0.392342 Ni\n",
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{
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{
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{
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"id": "mp-1173604",
"created_at": "2022-09-04T14:48:13.598550Z",
"structure_string": "Sm16 O12 F24\n1.0\n3.703916 0.000000 0.000000\n0.000000 4.681189 -0.046843\n0.000000 -0.700166 47.448139\nSm O F\n16 12 24\ndirect\n0.250000 0.099315 0.042041 Sm\n0.250000 0.171987 0.163255 Sm\n0.250000 0.193287 0.279265 Sm\n0.250000 0.214814 0.395560 Sm\n0.250000 0.248797 0.511444 Sm\n0.250000 0.292322 0.633261 Sm\n0.250000 0.343629 0.779103 Sm\n0.250000 0.135544 0.910398 Sm\n0.750000 0.659831 0.117035 Sm\n0.750000 0.705359 0.349364 Sm\n0.750000 0.686110 0.233126 Sm\n0.750000 0.733211 0.465536 Sm\n0.750000 0.766053 0.580868 Sm\n0.750000 0.816056 0.726874 Sm\n0.750000 0.725848 0.851410 Sm\n0.750000 0.667710 0.980245 Sm\n0.250000 0.766690 0.009061 O\n0.250000 0.666379 0.142648 O\n0.250000 0.691782 0.258981 O\n0.250000 0.709611 0.375248 O\n0.250000 0.739168 0.491393 O\n0.250000 0.676097 0.603290 O\n0.250000 0.716314 0.750155 O\n0.250000 0.884638 0.867073 O\n0.750000 0.163862 0.134769 O\n0.750000 0.188308 0.250352 O\n0.750000 0.207618 0.366654 O\n0.750000 0.237840 0.482586 O\n0.250000 0.801394 0.949011 F\n0.750000 0.359345 0.080509 F\n0.750000 0.866175 0.064883 F\n0.750000 0.428713 0.190730 F\n0.750000 0.445830 0.307064 F\n0.750000 0.593776 0.798449 F\n0.750000 0.933895 0.191345 F\n0.750000 0.951516 0.307361 F\n0.750000 0.467087 0.423611 F\n0.750000 0.505395 0.538843 F\n0.750000 0.159730 0.825539 F\n0.750000 0.478975 0.655035 F\n0.750000 0.972894 0.423374 F\n0.750000 0.011011 0.539235 F\n0.750000 0.064699 0.773128 F\n0.750000 0.986417 0.685977 F\n0.750000 0.269767 0.591302 F\n0.750000 0.324530 0.731425 F\n0.750000 0.365790 0.933690 F\n0.750000 0.987661 0.631523 F\n0.750000 0.158442 0.979880 F\n0.750000 0.336417 0.879980 F\n0.750000 0.335425 0.027705 F\n0.750000 0.851938 0.906408 F\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Sm",
"O",
"F"
],
"chemical_system": "F-O-Sm",
"density": 6.1646038213001235,
"density_atomic": 0.06321657890059917,
"volume": 822.569030218545,
"volume_molar": 9.526204778447639,
"formula_full": "Sm16 O12 F24",
"formula_reduced": "Sm4(OF2)3",
"formula_anonymous": "A3B4C6",
"energy": -387.70612874,
"energy_per_atom": -7.455887091153846,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -368.37412874,
"band_gap": 2.8324000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 9.01e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:40:01.875000Z",
"spacegroup": 6
}
]
}