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{
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"formula_full": "Li20 Si3 P3 S23 Cl1",
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{
"id": "mp-4961",
"created_at": "2022-09-04T14:45:58.981170Z",
"structure_string": "Na2 Hg1 O2\n1.0\n-1.734353 1.734353 6.759345\n1.734353 -1.734353 6.759345\n1.734353 1.734353 -6.759345\nNa Hg O\n2 1 2\ndirect\n0.676471 0.676471 0.000000 Na\n0.323529 0.323529 0.000000 Na\n0.000000 0.000000 0.000000 Hg\n0.851067 0.851067 0.000000 O\n0.148933 0.148933 0.000000 O\n",
"nsites": 5,
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{
"id": "mp-1193182",
"created_at": "2022-09-04T14:44:23.327828Z",
"structure_string": "K6 Gd2 As4 S16\n1.0\n0.023488 0.000000 -9.008830\n9.312615 0.000000 4.177366\n-4.668051 -9.550651 2.415732\nK Gd As S\n6 2 4 16\ndirect\n0.254994 0.004994 0.009988 K\n0.745006 0.995006 0.990012 K\n0.000000 0.500000 0.000000 K\n0.500000 0.500000 0.000000 K\n0.487971 0.737971 0.475941 K\n0.512029 0.262029 0.524059 K\n0.006940 0.756940 0.513880 Gd\n0.993060 0.243060 0.486120 Gd\n0.740817 0.343117 0.247910 As\n0.007093 0.904793 0.247910 As\n0.259183 0.656883 0.752090 As\n0.992907 0.095207 0.752090 As\n0.638066 0.265354 0.024572 S\n0.886506 0.759218 0.024572 S\n0.361934 0.734646 0.975428 S\n0.113494 0.240782 0.975428 S\n0.344120 0.867232 0.708517 S\n0.864397 0.841285 0.708517 S\n0.655880 0.132768 0.291483 S\n0.135603 0.158715 0.291483 S\n0.967815 0.527283 0.652644 S\n0.184829 0.125361 0.652644 S\n0.032185 0.472717 0.347356 S\n0.815171 0.874639 0.347356 S\n0.203051 0.857479 0.356365 S\n0.653314 0.498886 0.356365 S\n0.796949 0.142521 0.643635 S\n0.346686 0.501114 0.643635 S\n",
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{
"id": "mp-1519963",
"created_at": "2022-09-04T14:44:28.198691Z",
"structure_string": "Ba4 Sr4 Ca4 W4 O24\n1.0\n8.509035 0.000000 0.000000\n0.000000 8.577585 0.000000\n0.000000 0.000000 8.540447\nBa Sr Ca W O\n4 4 4 4 24\ndirect\n-0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n-0.000000 0.500000 -0.000000 Ba\n-0.000000 0.000000 0.500000 Ba\n0.744855 0.749791 0.745350 Sr\n0.255145 0.250209 0.745350 Sr\n0.255145 0.749791 0.254650 Sr\n0.744855 0.250209 0.254650 Sr\n-0.000000 0.500000 0.500000 Ca\n0.500000 0.000000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n0.500000 0.000000 0.000000 Ca\n0.257781 0.251322 0.247212 W\n0.742219 0.748678 0.247212 W\n0.742219 0.251322 0.752788 W\n0.257781 0.748678 0.752788 W\n0.032949 0.205949 0.272820 O\n0.967051 0.794051 0.272820 O\n0.967051 0.205949 0.727180 O\n0.032949 0.794051 0.727180 O\n0.305834 0.030802 0.197506 O\n0.305834 0.969198 0.802494 O\n0.694166 0.969198 0.197506 O\n0.694166 0.030802 0.802494 O\n0.220350 0.285729 0.025758 O\n0.779650 0.285729 0.974242 O\n0.220350 0.714271 0.974242 O\n0.779650 0.714271 0.025758 O\n0.472262 0.319761 0.208576 O\n0.527738 0.680239 0.208576 O\n0.527738 0.319761 0.791424 O\n0.472262 0.680239 0.791424 O\n0.203503 0.466696 0.311638 O\n0.203503 0.533304 0.688362 O\n0.796497 0.533304 0.311638 O\n0.796497 0.466696 0.688362 O\n0.308235 0.197715 0.466163 O\n0.691765 0.197715 0.533837 O\n0.308235 0.802285 0.533837 O\n0.691765 0.802285 0.466163 O\n",
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"formula_full": "Ba4 Sr4 Ca4 W4 O24",
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{
"id": "mp-1208280",
"created_at": "2022-09-04T14:44:55.061483Z",
"structure_string": "Ti8 Ag8 P8 O40\n1.0\n6.336056 0.000000 0.000000\n0.000000 10.704568 0.000000\n0.000000 0.000000 12.676933\nTi Ag P O\n8 8 8 40\ndirect\n0.293954 0.236870 0.276322 Ti\n0.706046 0.736870 0.723678 Ti\n0.206046 0.236870 0.776322 Ti\n0.793954 0.736870 0.223678 Ti\n0.532477 0.002746 0.129238 Ti\n0.467523 0.502746 0.870762 Ti\n0.967523 0.002746 0.629238 Ti\n0.032477 0.502746 0.370762 Ti\n0.244641 0.607485 0.112360 Ag\n0.755359 0.107485 0.887640 Ag\n0.255359 0.607485 0.612360 Ag\n0.744641 0.107485 0.387640 Ag\n0.813332 0.296184 0.148598 Ag\n0.186668 0.796184 0.851402 Ag\n0.686668 0.296184 0.648598 Ag\n0.313332 0.796184 0.351402 Ag\n0.345033 0.272627 0.021444 P\n0.654967 0.772627 0.978556 P\n0.154967 0.272627 0.521444 P\n0.845033 0.772627 0.478556 P\n0.036625 0.004963 0.183427 P\n0.963375 0.504963 0.816573 P\n0.463375 0.004963 0.683427 P\n0.536625 0.504963 0.316573 P\n0.210690 0.268340 0.123519 O\n0.789310 0.768340 0.876481 O\n0.289310 0.268340 0.623519 O\n0.710690 0.768340 0.376481 O\n0.227576 0.998919 0.108405 O\n0.772424 0.498919 0.891595 O\n0.272424 0.998919 0.608405 O\n0.727576 0.498919 0.391595 O\n0.072151 0.102632 0.272966 O\n0.927849 0.602632 0.727034 O\n0.427849 0.102632 0.772966 O\n0.572151 0.602632 0.227034 O\n0.505846 0.375256 0.264065 O\n0.494154 0.875256 0.735935 O\n0.994154 0.375256 0.764065 O\n0.005846 0.875256 0.235935 O\n0.073179 0.408844 0.507348 O\n0.926821 0.908844 0.492652 O\n0.426821 0.408844 0.007348 O\n0.573179 0.908844 0.992652 O\n0.303181 0.234589 0.428753 O\n0.696819 0.734589 0.571247 O\n0.196819 0.234589 0.928753 O\n0.803181 0.734589 0.071247 O\n0.058778 0.368214 0.293019 O\n0.941222 0.868214 0.706981 O\n0.441222 0.368214 0.793019 O\n0.558778 0.868214 0.206981 O\n0.535189 0.181030 0.029223 O\n0.464811 0.681030 0.970777 O\n0.964811 0.181030 0.529223 O\n0.035189 0.681030 0.470777 O\n0.502306 0.122729 0.248010 O\n0.497694 0.622729 0.751990 O\n0.997694 0.122729 0.748010 O\n0.002306 0.622729 0.251990 O\n0.341033 0.544672 0.380663 O\n0.658967 0.044672 0.619337 O\n0.158967 0.544672 0.880663 O\n0.841033 0.044672 0.119337 O\n",
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{
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"structure_string": "Mg14 Cu1 Bi1 O16\n1.0\n8.734504 0.000000 0.000000\n0.000000 8.700775 0.000000\n0.000000 0.000000 4.375639\nMg Cu Bi O\n14 1 1 16\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n-0.000000 0.229687 0.500000 Mg\n-0.000000 0.770313 0.500000 Mg\n0.500000 0.245591 0.500000 Mg\n0.500000 0.754409 0.500000 Mg\n0.248568 0.000000 0.500000 Mg\n0.264521 0.500000 0.500000 Mg\n0.751432 0.000000 0.500000 Mg\n0.735479 0.500000 0.500000 Mg\n0.255399 0.237064 -0.000000 Mg\n0.255399 0.762936 0.000000 Mg\n0.744601 0.237064 -0.000000 Mg\n0.744601 0.762936 0.000000 Mg\n-0.000000 0.000000 0.000000 Cu\n-0.000000 0.500000 0.000000 Bi\n0.270964 0.000000 -0.000000 O\n0.267828 0.500000 0.000000 O\n0.729036 0.000000 0.000000 O\n0.732172 0.500000 -0.000000 O\n0.248546 0.251513 0.500000 O\n0.248546 0.748487 0.500000 O\n0.751454 0.251513 0.500000 O\n0.751454 0.748487 0.500000 O\n-0.000000 0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n-0.000000 0.236599 0.000000 O\n-0.000000 0.763401 -0.000000 O\n0.500000 0.251677 0.000000 O\n0.500000 0.748323 -0.000000 O\n",
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{
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H\n0.486711 0.991839 0.813619 H\n0.186381 0.986711 0.508161 H\n0.991839 0.813619 0.486711 H\n0.986711 0.508161 0.186381 H\n0.686381 0.513289 0.491839 H\n0.508161 0.186381 0.986711 H\n0.513289 0.491839 0.686381 H\n0.813619 0.486711 0.991839 H\n0.008161 0.313619 0.013289 H\n0.013289 0.008161 0.313619 H\n0.313619 0.013289 0.008161 H\n0.406036 0.684024 0.581158 H\n0.418842 0.906036 0.815976 H\n0.184024 0.918842 0.593964 H\n0.906036 0.815976 0.418842 H\n0.918842 0.593964 0.184024 H\n0.684024 0.581158 0.406036 H\n0.593964 0.184024 0.918842 H\n0.581158 0.406036 0.684024 H\n0.815976 0.418842 0.906036 H\n0.093964 0.315976 0.081158 H\n0.081158 0.093964 0.315976 H\n0.315976 0.081158 0.093964 H\n0.140201 0.456965 0.873178 C\n0.126822 0.640201 0.043035 C\n0.956965 0.626822 0.859799 C\n0.640201 0.043035 0.126822 C\n0.626822 0.859799 0.956965 C\n0.456965 0.873178 0.140201 C\n0.859799 0.956965 0.626822 C\n0.873178 0.140201 0.456965 C\n0.043035 0.126822 0.640201 C\n0.359799 0.543035 0.373178 C\n0.373178 0.359799 0.543035 C\n0.543035 0.373178 0.359799 C\n0.289711 0.529576 0.725123 C\n0.274877 0.789711 0.970424 C\n0.029576 0.774877 0.710289 C\n0.789711 0.970424 0.274877 C\n0.774877 0.710289 0.029576 C\n0.529576 0.725123 0.289711 C\n0.710289 0.029576 0.774877 C\n0.725123 0.289711 0.529576 C\n0.970424 0.274877 0.789711 C\n0.210289 0.470424 0.225123 C\n0.225123 0.210289 0.470424 C\n0.470424 0.225123 0.210289 C\n0.078031 0.539685 0.680577 C\n0.319423 0.578031 0.960315 C\n0.039685 0.819423 0.921969 C\n0.578031 0.960315 0.319423 C\n0.819423 0.921969 0.039685 C\n0.539685 0.680577 0.078031 C\n0.921969 0.039685 0.819423 C\n0.680577 0.078031 0.539685 C\n0.960315 0.319423 0.578031 C\n0.421969 0.460315 0.180577 C\n0.180577 0.421969 0.460315 C\n0.460315 0.180577 0.421969 C\n0.553049 0.850281 0.657801 C\n0.342199 0.053049 0.649719 C\n0.350281 0.842199 0.446951 C\n0.053049 0.649719 0.342199 C\n0.842199 0.446951 0.350281 C\n0.850281 0.657801 0.553049 C\n0.446951 0.350281 0.842199 C\n0.657801 0.553049 0.850281 C\n0.649719 0.342199 0.053049 C\n0.946951 0.149719 0.157801 C\n0.157801 0.946951 0.149719 C\n0.149719 0.157801 0.946951 C\n0.491010 0.687967 0.789511 C\n0.210489 0.991010 0.812033 C\n0.187967 0.710489 0.508990 C\n0.991010 0.812033 0.210489 C\n0.710489 0.508990 0.187967 C\n0.687967 0.789511 0.491010 C\n0.508990 0.187967 0.710489 C\n0.789511 0.491010 0.687967 C\n0.812033 0.210489 0.991010 C\n0.008990 0.312033 0.289511 C\n0.289511 0.008990 0.312033 C\n0.312033 0.289511 0.008990 C\n0.470047 0.665081 0.573193 C\n0.426807 0.970047 0.834919 C\n0.165081 0.926807 0.529953 C\n0.970047 0.834919 0.426807 C\n0.926807 0.529953 0.165081 C\n0.665081 0.573193 0.470047 C\n0.529953 0.165081 0.926807 C\n0.573193 0.470047 0.665081 C\n0.834919 0.426807 0.970047 C\n0.029953 0.334919 0.073193 C\n0.073193 0.029953 0.334919 C\n0.334919 0.073193 0.029953 C\n0.164688 0.664688 0.835312 N\n0.664688 0.835312 0.164688 N\n0.835312 0.164688 0.664688 N\n0.335312 0.335312 0.335312 N\n0.663451 0.663451 0.663451 N\n0.336549 0.163451 0.836549 N\n0.163451 0.836549 0.336549 N\n0.836549 0.336549 0.163451 N\n0.305749 0.805749 0.694251 Cl\n0.805749 0.694251 0.305749 Cl\n0.694251 0.305749 0.805749 Cl\n0.194251 0.194251 0.194251 Cl\n0.804423 0.804423 0.804423 Cl\n0.195577 0.304423 0.695577 Cl\n0.304423 0.695577 0.195577 Cl\n0.695577 0.195577 0.304423 Cl\n",
"nsites": 336,
"nelements": 6,
"elements": [
"Cu",
"Sn",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-Cu-H-N-Sn",
"density": 1.84592136413982,
"density_atomic": 0.07724237312902389,
"volume": 4349.944031869053,
"volume_molar": 7.796421207749216,
"formula_full": "Cu8 Sn24 H216 C72 N8 Cl8",
"formula_reduced": "CuSn3H27C9NCl",
"formula_anonymous": "ABCD3E9F27",
"energy": -1653.225451,
"energy_per_atom": -4.920313842261905,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1645.425451,
"band_gap": 2.8063,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:51.498000Z",
"spacegroup": 198
}
]
}