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{
"id": "mp-11418",
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{
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{
"id": "mp-1080251",
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"structure_string": "Ce1 Se2\n1.0\n0.000000 3.446999 3.446999\n3.446999 0.000000 3.446999\n3.446999 3.446999 0.000000\nCe Se\n1 2\ndirect\n0.500000 0.500000 0.500000 Ce\n0.750000 0.750000 0.750000 Se\n0.250000 0.250000 0.250000 Se\n",
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{
"id": "mp-1094182",
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"structure_string": "La3 Mg3\n1.0\n1.782623 6.470679 0.000000\n-1.782623 6.470679 0.000000\n0.000000 2.372940 7.767297\nLa Mg\n3 3\ndirect\n0.999665 0.999665 0.014763 La\n0.627229 0.627229 0.258012 La\n0.645604 0.645604 0.684444 La\n0.335728 0.335728 0.352296 Mg\n0.930473 0.930473 0.606026 Mg\n0.294633 0.294633 0.917792 Mg\n",
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{
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{
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{
"id": "mp-1197418",
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"structure_string": "Ce4 Ho11 S22\n1.0\n1.976822 19.645755 0.000000\n-1.976822 19.645755 0.000000\n0.000000 0.346464 11.366697\nCe Ho S\n4 11 22\ndirect\n0.104332 0.104332 0.988131 Ce\n0.895668 0.895668 0.011869 Ce\n0.368783 0.368783 0.651133 Ce\n0.631217 0.631217 0.348867 Ce\n0.798315 0.798315 0.941011 Ho\n0.201685 0.201685 0.058989 Ho\n0.462124 0.462124 0.730401 Ho\n0.537876 0.537876 0.269599 Ho\n0.657684 0.657684 0.699398 Ho\n0.342316 0.342316 0.300602 Ho\n0.264937 0.264937 0.647989 Ho\n0.735063 0.735063 0.352011 Ho\n0.069797 0.069797 0.640066 Ho\n0.930203 0.930203 0.359934 Ho\n0.000000 0.000000 0.000000 Ho\n0.087323 0.087323 0.246878 S\n0.912677 0.912677 0.753122 S\n0.186876 0.186876 0.308648 S\n0.813124 0.813124 0.691352 S\n0.279392 0.279392 0.408382 S\n0.720608 0.720608 0.591618 S\n0.444686 0.444686 0.506435 S\n0.555314 0.555314 0.493565 S\n0.134836 0.134836 0.547615 S\n0.865164 0.865164 0.452385 S\n0.592787 0.592787 0.789400 S\n0.407213 0.407213 0.210600 S\n0.452904 0.452904 0.970326 S\n0.547096 0.547096 0.029674 S\n0.351096 0.351096 0.909714 S\n0.648904 0.648904 0.090286 S\n0.168600 0.168600 0.849155 S\n0.831400 0.831400 0.150845 S\n0.007916 0.007916 0.759788 S\n0.992084 0.992084 0.240212 S\n0.255480 0.255480 0.880875 S\n0.744520 0.744520 0.119125 S\n",
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{
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"structure_string": "La2 H12 S6 N6 O18\n1.0\n-6.079380 0.000000 0.000000\n-0.047599 -9.868143 0.000000\n0.108560 4.922337 8.558519\nLa H S N O\n2 12 6 6 18\ndirect\n0.249211 0.333120 0.666657 La\n0.748974 0.666897 0.333267 La\n0.629617 0.799662 0.887145 H\n0.768494 0.670390 0.732807 H\n0.730429 0.266498 0.936915 H\n0.873744 0.112002 0.910805 H\n0.132662 0.901046 0.800628 H\n0.273709 0.938445 0.677703 H\n0.730261 0.062389 0.327077 H\n0.872895 0.093097 0.202640 H\n0.368798 0.896706 0.097983 H\n0.224621 0.737620 0.061669 H\n0.231091 0.325178 0.262729 H\n0.375287 0.201633 0.107082 H\n0.750047 0.598682 0.913510 S\n0.751370 0.086451 0.684619 S\n0.747793 0.315455 0.401475 S\n0.251217 0.682624 0.597378 S\n0.249179 0.914471 0.316891 S\n0.248725 0.401677 0.085146 S\n0.763556 0.727786 0.852584 N\n0.738442 0.146739 0.874052 N\n0.266150 0.870725 0.729507 N\n0.735251 0.125777 0.270367 N\n0.233997 0.857058 0.128439 N\n0.237158 0.269987 0.143078 N\n0.949358 0.504843 0.853123 O\n0.549612 0.502920 0.853642 O\n0.252179 0.606368 0.692163 O\n0.248455 0.306953 0.914728 O\n0.550278 0.346774 0.495176 O\n0.950136 0.351160 0.496377 O\n0.551021 0.147842 0.651890 O\n0.950831 0.145757 0.648367 O\n0.755582 0.915211 0.610362 O\n0.249362 0.085096 0.391986 O\n0.051256 0.849979 0.347260 O\n0.451761 0.856198 0.353611 O\n0.048717 0.647493 0.502647 O\n0.448920 0.651815 0.502846 O\n0.747181 0.695424 0.084616 O\n0.747563 0.391039 0.305482 O\n0.449983 0.496927 0.145324 O\n0.049729 0.496084 0.148247 O\n",
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"nelements": 5,
"elements": [
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],
"chemical_system": "H-La-N-O-S",
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"density_atomic": 0.08569575959941486,
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"volume_molar": 7.02734976403794,
"formula_full": "La2 H12 S6 N6 O18",
"formula_reduced": "LaH6S3(NO3)3",
"formula_anonymous": "AB3C3D6E9",
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"energy_per_atom": -6.375310161818181,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -265.98164712,
"band_gap": 4.2155,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.007177,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:55.295000Z",
"spacegroup": 1
},
{
"id": "mp-23907",
"created_at": "2022-09-04T14:47:07.909560Z",
"structure_string": "H2\n1.0\n1.950199 -3.377844 0.000000\n1.950199 3.377844 0.000000\n0.000000 0.000000 6.355691\nH\n2\ndirect\n0.333333 0.666667 0.250000 H\n0.666667 0.333333 0.750000 H\n",
"nsites": 2,
"nelements": 1,
"elements": [
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],
"chemical_system": "H",
"density": 0.03997628985771613,
"density_atomic": 0.023884640421942032,
"volume": 83.73582204581426,
"volume_molar": 25.213445350710234,
"formula_full": "H2",
"formula_reduced": "H",
"formula_anonymous": "A",
"energy": -2.23482046,
"energy_per_atom": -1.11741023,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2.23482046,
"band_gap": 7.4848,
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"is_magnetic": true,
"total_magnetization": 2.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:54.863000Z",
"spacegroup": 194
}
]
}