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{
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{
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"structure_string": "Cu8 Se4\n1.0\n4.266227 0.000000 0.000000\n0.000000 4.266227 0.000000\n0.000000 0.000000 11.339949\nCu Se\n8 4\ndirect\n0.019730 0.655345 0.326513 Cu\n0.480270 0.155345 0.423487 Cu\n0.844655 0.519730 0.076513 Cu\n0.980270 0.344655 0.826513 Cu\n0.344655 0.980270 0.173487 Cu\n0.519730 0.844655 0.923487 Cu\n0.155345 0.480270 0.576513 Cu\n0.655345 0.019730 0.673487 Cu\n0.479813 0.520187 0.750000 Se\n0.020187 0.020187 0.000000 Se\n0.979813 0.979813 0.500000 Se\n0.520187 0.479813 0.250000 Se\n",
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{
"id": "mp-1032002",
"created_at": "2022-09-04T14:48:16.229086Z",
"structure_string": "Mg6 Zn1 Si1 O8\n1.0\n8.622558 -0.000000 0.000000\n-0.000000 4.331740 0.000000\n0.000000 0.000000 4.331740\nMg Zn Si O\n6 1 1 8\ndirect\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.246920 -0.000000 0.500000 Mg\n0.753080 0.000000 0.500000 Mg\n0.246920 0.500000 0.000000 Mg\n0.753080 0.500000 -0.000000 Mg\n0.000000 0.000000 -0.000000 Zn\n0.500000 0.000000 -0.000000 Si\n0.242863 0.000000 -0.000000 O\n0.757137 -0.000000 0.000000 O\n0.250643 0.500000 0.500000 O\n0.749357 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
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},
{
"id": "mp-1246032",
"created_at": "2022-09-04T14:48:22.222546Z",
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"formula_full": "Y4 Cd6 N8",
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{
"id": "mp-1096612",
"created_at": "2022-09-04T14:48:16.236432Z",
"structure_string": "Mg2 Tl1 Cd1\n1.0\n-6.240350 6.504374 8.823433\n6.240350 -6.504374 8.823433\n6.240350 6.504374 -8.823433\nMg Tl Cd\n2 1 1\ndirect\n0.248040 0.000000 0.248040 Mg\n0.751960 0.000000 0.751960 Mg\n0.500000 0.000000 0.500000 Tl\n0.000000 0.000000 0.000000 Cd\n",
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"spacegroup": 71
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{
"id": "mp-782001",
"created_at": "2022-09-04T14:48:23.613236Z",
"structure_string": "Li8 La4 Ti1 Nb7 O28\n1.0\n3.999173 4.002531 0.000000\n-3.999173 4.002531 0.000000\n0.000000 0.008666 18.450941\nLi La Ti Nb O\n8 4 1 7 28\ndirect\n0.996652 0.996652 0.761247 Li\n0.504762 0.995874 0.746142 Li\n0.999143 0.999143 0.236787 Li\n0.500946 0.999035 0.251469 Li\n0.995874 0.504762 0.746142 Li\n0.506689 0.506689 0.732287 Li\n0.999035 0.500946 0.251469 Li\n0.501237 0.501237 0.265415 Li\n0.759794 0.759794 0.999876 La\n0.260947 0.741587 0.505775 La\n0.741587 0.260947 0.505775 La\n0.240223 0.240223 0.999882 La\n0.751781 0.751781 0.615501 Ti\n0.752212 0.752212 0.386599 Nb\n0.252322 0.747673 0.884073 Nb\n0.252265 0.747642 0.115567 Nb\n0.747673 0.252322 0.884073 Nb\n0.747642 0.252265 0.115567 Nb\n0.247948 0.247948 0.615910 Nb\n0.248034 0.248034 0.384988 Nb\n0.999670 0.999670 0.880580 O\n0.500058 0.999915 0.904601 O\n0.999247 0.999247 0.584515 O\n0.500886 0.998222 0.596957 O\n0.000317 0.000317 0.417074 O\n0.499341 0.000422 0.402556 O\n0.999890 0.999890 0.120010 O\n0.499983 0.999959 0.095801 O\n0.198966 0.801032 0.000141 O\n0.771319 0.771319 0.713730 O\n0.773354 0.773354 0.283300 O\n0.273774 0.726116 0.782360 O\n0.273690 0.726031 0.217575 O\n0.699016 0.699016 0.499630 O\n0.500078 0.500078 0.917531 O\n0.999915 0.500058 0.904601 O\n0.998222 0.500886 0.596957 O\n0.500815 0.500815 0.617541 O\n0.999959 0.499983 0.095801 O\n0.499972 0.499972 0.082674 O\n0.000422 0.499341 0.402556 O\n0.499342 0.499342 0.378747 O\n0.299198 0.299198 0.499848 O\n0.726116 0.273774 0.782360 O\n0.726031 0.273690 0.217575 O\n0.226954 0.226954 0.717965 O\n0.225670 0.225670 0.282329 O\n0.801032 0.198966 0.000141 O\n",
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"volume": 590.6815579870175,
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"formula_full": "Li8 La4 Ti1 Nb7 O28",
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{
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"structure_string": "Mg18 Pt6\n1.0\n3.974410 -6.883880 0.000000\n3.974410 6.883880 0.000000\n0.000000 0.000000 8.429977\nMg Pt\n18 6\ndirect\n0.000000 0.000000 0.324587 Mg\n0.000000 0.000000 0.824587 Mg\n0.333333 0.666667 0.213093 Mg\n0.666667 0.333333 0.713093 Mg\n0.333333 0.666667 0.713093 Mg\n0.666667 0.333333 0.213093 Mg\n0.282733 0.282733 0.085478 Mg\n0.000000 0.282733 0.585478 Mg\n0.282733 0.000000 0.585478 Mg\n0.717267 0.000000 0.085478 Mg\n0.000000 0.717267 0.085478 Mg\n0.717267 0.717267 0.585478 Mg\n0.374747 0.374747 0.429160 Mg\n0.000000 0.374747 0.929160 Mg\n0.374747 0.000000 0.929160 Mg\n0.625253 0.000000 0.429160 Mg\n0.000000 0.625253 0.429160 Mg\n0.625253 0.625253 0.929160 Mg\n0.327628 0.327628 0.757037 Pt\n0.000000 0.327628 0.257037 Pt\n0.327628 0.000000 0.257037 Pt\n0.672372 0.000000 0.757037 Pt\n0.000000 0.672372 0.757037 Pt\n0.672372 0.672372 0.257037 Pt\n",
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{
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{
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{
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{
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"created_at": "2022-09-04T14:48:22.245970Z",
"structure_string": "S8 I8 O44\n1.0\n4.742706 0.000000 0.000000\n0.000000 10.782220 0.000000\n0.000000 0.000000 18.587909\nS I O\n8 8 44\ndirect\n0.017133 0.187760 0.153310 S\n0.982867 0.687760 0.846690 S\n0.517133 0.687760 0.346690 S\n0.482867 0.187760 0.653310 S\n0.029927 0.435979 0.097504 S\n0.970073 0.935979 0.902496 S\n0.529927 0.935979 0.402496 S\n0.470073 0.435979 0.597504 S\n0.185514 0.369837 0.300940 I\n0.814486 0.869837 0.699060 I\n0.685514 0.869837 0.199060 I\n0.314486 0.369837 0.800940 I\n0.286620 0.252687 0.452353 I\n0.713380 0.752687 0.547647 I\n0.786620 0.752687 0.047647 I\n0.213380 0.252687 0.952353 I\n0.814915 0.386277 0.294804 O\n0.185085 0.886277 0.705196 O\n0.314915 0.886277 0.205196 O\n0.685085 0.386277 0.794804 O\n0.659513 0.248967 0.453730 O\n0.340487 0.748967 0.546270 O\n0.159513 0.748967 0.046270 O\n0.840487 0.248967 0.953730 O\n0.231161 0.207939 0.346328 O\n0.768839 0.707939 0.653672 O\n0.731161 0.707939 0.153672 O\n0.268839 0.207939 0.846328 O\n0.219266 0.413779 0.407354 O\n0.780734 0.913779 0.592646 O\n0.719266 0.913779 0.092646 O\n0.280734 0.413779 0.907354 O\n0.230078 0.237970 0.205557 O\n0.769922 0.737970 0.794443 O\n0.730078 0.737970 0.294443 O\n0.269922 0.237970 0.705557 O\n0.792648 0.118456 0.187099 O\n0.207352 0.618456 0.812901 O\n0.292648 0.618456 0.312901 O\n0.707352 0.118456 0.687099 O\n0.155593 0.133778 0.091772 O\n0.844407 0.633778 0.908228 O\n0.655593 0.633778 0.408228 O\n0.344407 0.133778 0.591772 O\n0.846020 0.313452 0.124336 O\n0.153980 0.813452 0.875664 O\n0.346020 0.813452 0.375664 O\n0.653980 0.313452 0.624336 O\n0.159821 0.489923 0.160177 O\n0.840179 0.989923 0.839823 O\n0.659821 0.989923 0.339823 O\n0.340179 0.489923 0.660177 O\n0.815722 0.507722 0.060560 O\n0.184278 0.007722 0.939440 O\n0.315722 0.007722 0.439440 O\n0.684278 0.507722 0.560560 O\n0.250408 0.383614 0.048013 O\n0.749592 0.883614 0.951987 O\n0.750408 0.883614 0.451987 O\n0.249592 0.383614 0.548013 O\n",
"nsites": 60,
"nelements": 3,
"elements": [
"S",
"I",
"O"
],
"chemical_system": "I-O-S",
"density": 3.451529748964074,
"density_atomic": 0.06312280947054057,
"volume": 950.5280342124508,
"volume_molar": 9.540356030589125,
"formula_full": "S8 I8 O44",
"formula_reduced": "S2I2O11",
"formula_anonymous": "A2B2C11",
"energy": -337.24080203,
"energy_per_atom": -5.620680033833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -307.01280203,
"band_gap": 2.6141,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013068,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:54.242000Z",
"spacegroup": 33
}
]
}