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{
"id": "mp-862719",
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{
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{
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"structure_string": "Mn4 Cr4 O16\n1.0\n4.730461 5.114849 0.000000\n-4.730461 5.114849 0.000000\n0.000000 1.684191 6.753915\nMn Cr O\n4 4 16\ndirect\n0.792458 0.792458 0.867960 Mn\n0.815032 0.184968 0.500000 Mn\n0.184968 0.815032 0.500000 Mn\n0.207542 0.207542 0.132040 Mn\n0.726101 0.726101 0.410839 Cr\n0.745118 0.254882 0.000000 Cr\n0.254882 0.745118 0.000000 Cr\n0.273899 0.273899 0.589161 Cr\n0.856127 0.856127 0.536991 O\n0.789460 0.789460 0.169758 O\n0.780381 0.483266 0.896032 O\n0.483266 0.780381 0.896032 O\n0.492907 0.783838 0.475987 O\n0.783838 0.492907 0.475987 O\n0.112391 0.798540 0.818885 O\n0.798540 0.112391 0.818885 O\n0.887609 0.201460 0.181115 O\n0.201460 0.887609 0.181115 O\n0.507093 0.216162 0.524013 O\n0.216162 0.507093 0.524013 O\n0.516734 0.219619 0.103968 O\n0.219619 0.516734 0.103968 O\n0.210540 0.210540 0.830242 O\n0.143873 0.143873 0.463009 O\n",
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"density": 3.473841070306603,
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"formula_full": "Mn4 Cr4 O16",
"formula_reduced": "MnCrO4",
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"spacegroup": 12
},
{
"id": "mp-1028365",
"created_at": "2022-09-04T14:40:19.589309Z",
"structure_string": "Mg14 Ti1 Ni1\n1.0\n6.263303 -0.000000 -0.000000\n-3.131651 5.424179 0.000000\n0.000000 -0.000000 9.975717\nMg Ti Ni\n14 1 1\ndirect\n0.163803 0.831901 0.125000 Mg\n0.173632 0.836815 0.625000 Mg\n0.668099 0.336197 0.125000 Mg\n0.663185 0.326368 0.625000 Mg\n0.668099 0.831901 0.125000 Mg\n0.663185 0.836815 0.625000 Mg\n0.324890 0.175110 0.367617 Mg\n0.324890 0.175110 0.882383 Mg\n0.324890 0.649782 0.367617 Mg\n0.324890 0.649782 0.882383 Mg\n0.850218 0.175110 0.367617 Mg\n0.850218 0.175110 0.882383 Mg\n0.833333 0.666667 0.379829 Mg\n0.833333 0.666667 0.870171 Mg\n0.166667 0.333333 0.625000 Ti\n0.166667 0.333333 0.125000 Ni\n",
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"volume": 338.90779295661355,
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"formula_full": "Mg14 Ti1 Ni1",
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{
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"created_at": "2022-09-04T14:40:19.591002Z",
"structure_string": "Nd4 Mn8 O20\n1.0\n5.829235 0.000000 0.000000\n0.000000 7.598667 0.000000\n0.000000 0.000000 8.731707\nNd Mn O\n4 8 20\ndirect\n0.000000 0.358762 0.671904 Nd\n0.000000 0.641238 0.328096 Nd\n0.000000 0.858762 0.828096 Nd\n0.000000 0.141238 0.171904 Nd\n0.500000 0.090110 0.850454 Mn\n0.500000 0.909890 0.149546 Mn\n0.500000 0.590110 0.649546 Mn\n0.500000 0.409890 0.350454 Mn\n0.256591 0.500000 0.000000 Mn\n0.743409 0.000000 0.500000 Mn\n0.743409 0.500000 0.000000 Mn\n0.256591 0.000000 0.500000 Mn\n0.246878 0.900548 0.293191 O\n0.246878 0.099452 0.706809 O\n0.753122 0.400548 0.206809 O\n0.753122 0.599452 0.793191 O\n0.753122 0.099452 0.706809 O\n0.753122 0.900548 0.293191 O\n0.246878 0.599452 0.793191 O\n0.246878 0.400548 0.206809 O\n0.500000 0.348064 0.935454 O\n0.500000 0.651936 0.064546 O\n0.500000 0.848064 0.564546 O\n0.500000 0.151936 0.435454 O\n0.276357 0.000000 0.000000 O\n0.723643 0.500000 0.500000 O\n0.723643 0.000000 0.000000 O\n0.276357 0.500000 0.500000 O\n0.000000 0.158138 0.447174 O\n0.000000 0.841862 0.552826 O\n0.000000 0.658138 0.052826 O\n0.000000 0.341862 0.947174 O\n",
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"density": 5.737953821449756,
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"volume": 386.7658590151538,
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"formula_full": "Nd4 Mn8 O20",
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"spacegroup": 55
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{
"id": "mp-1218361",
"created_at": "2022-09-04T14:40:19.596852Z",
"structure_string": "Sr1 Ca1 Cu1 O3\n1.0\n-1.713162 1.960266 6.218764\n1.713162 -1.960266 6.218764\n1.713162 1.960266 -6.218764\nSr Ca Cu O\n1 1 1 3\ndirect\n0.148728 0.648728 0.500000 Sr\n0.853089 0.353089 0.500000 Ca\n0.499870 0.999870 0.500000 Cu\n0.344681 0.844681 0.500000 O\n0.660177 0.160177 0.500000 O\n0.993455 0.993455 0.000000 O\n",
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{
"id": "mp-1207116",
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"structure_string": "Sr2 Pr1 Ta1 O6\n1.0\n0.000000 4.317314 4.317314\n4.317314 0.000000 4.317314\n4.317314 4.317314 0.000000\nSr Pr Ta O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Pr\n0.000000 0.000000 0.000000 Ta\n0.768696 0.231304 0.231304 O\n0.231304 0.768696 0.768696 O\n0.231304 0.768696 0.231304 O\n0.768696 0.231304 0.768696 O\n0.231304 0.231304 0.768696 O\n0.768696 0.768696 0.231304 O\n",
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{
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{
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{
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{
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{
"id": "mp-1028939",
"created_at": "2022-09-04T14:40:19.607968Z",
"structure_string": "Te2 Mo2 W2 Se4 S2\n1.0\n1.670453 -2.893309 0.000000\n1.670453 2.893309 0.000000\n0.000000 0.000000 38.071927\nTe Mo W Se S\n2 2 2 4 2\ndirect\n0.333333 0.666667 0.419891 Te\n0.333333 0.666667 0.519486 Te\n0.000000 0.000000 0.093926 Mo\n0.000000 0.000000 0.469663 Mo\n0.333333 0.666667 0.281782 W\n0.333333 0.666667 0.657542 W\n0.000000 0.000000 0.325760 Se\n0.333333 0.666667 0.050125 Se\n0.333333 0.666667 0.137700 Se\n0.000000 0.000000 0.237787 Se\n0.000000 0.000000 0.697559 S\n0.000000 0.000000 0.617528 S\n",
"nsites": 12,
"nelements": 5,
"elements": [
"Te",
"Mo",
"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-Te-W",
"density": 5.390821267564805,
"density_atomic": 0.032607485704548314,
"volume": 368.0136551689466,
"volume_molar": 18.468583608579152,
"formula_full": "Te2 Mo2 W2 Se4 S2",
"formula_reduced": "TeMoWSe2S",
"formula_anonymous": "ABCDE2",
"energy": -86.35769177,
"energy_per_atom": -7.196474314166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.61969177,
"band_gap": 0.9402,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.55e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.851000Z",
"spacegroup": 156
}
]
}