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{
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{
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{
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"structure_string": "Te2 Mo2 W2 Se4 S2\n1.0\n1.671836 -2.895704 0.000000\n1.671836 2.895704 0.000000\n0.000000 0.000000 38.095699\nTe Mo W Se S\n2 2 2 4 2\ndirect\n0.333333 0.666667 0.707346 Te\n0.333333 0.666667 0.607793 Te\n0.333333 0.666667 0.093921 Mo\n0.666667 0.333333 0.657599 Mo\n0.333333 0.666667 0.469631 W\n0.666667 0.333333 0.281788 W\n0.333333 0.666667 0.325796 Se\n0.666667 0.333333 0.425618 Se\n0.666667 0.333333 0.513652 Se\n0.333333 0.666667 0.237770 Se\n0.666667 0.333333 0.054127 S\n0.666667 0.333333 0.133708 S\n",
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{
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"structure_string": "Mn4 H4 O8\n1.0\n0.000000 0.000000 2.933092\n4.607266 -0.000326 0.000000\n-0.000783 10.925202 -0.000001\nMn H O\n4 4 8\ndirect\n0.249993 0.946250 0.140357 Mn\n0.750000 0.053749 0.859643 Mn\n0.250001 0.553986 0.640421 Mn\n0.750005 0.446015 0.359579 Mn\n0.250005 0.899751 0.391643 H\n0.250000 0.600103 0.891684 H\n0.750001 0.100250 0.608357 H\n0.749994 0.399897 0.108316 H\n0.250003 0.193269 0.315508 O\n0.250000 0.306837 0.815670 O\n0.750001 0.806732 0.684492 O\n0.749996 0.693162 0.184331 O\n0.250004 0.693852 0.427533 O\n0.250000 0.806045 0.927652 O\n0.750001 0.306148 0.572467 O\n0.749996 0.193954 0.072349 O\n",
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{
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{
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{
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{
"id": "mp-1203457",
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"structure_string": "Rb8 U8 Cl16 O28\n1.0\n8.655890 0.000000 0.000000\n0.000000 8.734176 0.000000\n0.000000 7.631122 20.187659\nRb U Cl O\n8 8 16 28\ndirect\n0.241863 0.427617 0.437530 Rb\n0.741863 0.572383 0.062470 Rb\n0.758137 0.572383 0.562470 Rb\n0.258137 0.427617 0.937530 Rb\n0.449140 0.199519 0.245668 Rb\n0.949140 0.800481 0.254332 Rb\n0.550860 0.800481 0.754332 Rb\n0.050860 0.199519 0.745668 Rb\n0.114928 0.936284 0.438659 U\n0.614928 0.063716 0.061341 U\n0.885072 0.063716 0.561341 U\n0.385072 0.936284 0.938659 U\n0.298269 0.715845 0.129293 U\n0.798269 0.284155 0.370707 U\n0.701731 0.284155 0.870707 U\n0.201731 0.715845 0.629293 U\n0.268816 0.843648 0.346961 Cl\n0.768816 0.156352 0.153039 Cl\n0.731184 0.156352 0.653039 Cl\n0.231184 0.843648 0.846961 Cl\n0.236923 0.519185 0.254274 Cl\n0.736923 0.480815 0.245726 Cl\n0.763077 0.480815 0.745726 Cl\n0.263077 0.519185 0.754274 Cl\n0.155022 0.702538 0.014540 Cl\n0.655022 0.297462 0.485460 Cl\n0.844978 0.297462 0.985460 Cl\n0.344978 0.702538 0.514540 Cl\n0.487798 0.875159 0.187860 Cl\n0.987798 0.124841 0.312140 Cl\n0.512202 0.124841 0.812140 Cl\n0.012202 0.875159 0.687860 Cl\n0.249918 0.103449 0.427071 O\n0.749918 0.896551 0.072929 O\n0.750082 0.896551 0.572929 O\n0.250082 0.103449 0.927071 O\n0.482998 0.234089 0.050554 O\n0.982998 0.765911 0.449446 O\n0.517002 0.765911 0.949446 O\n0.017002 0.234089 0.550554 O\n0.138161 0.842658 0.136810 O\n0.638161 0.157342 0.363190 O\n0.861839 0.157342 0.863190 O\n0.361839 0.842658 0.636810 O\n0.440907 0.564522 0.126204 O\n0.940907 0.435478 0.373796 O\n0.559093 0.435478 0.873796 O\n0.059093 0.564522 0.626204 O\n0.412828 0.902290 0.048024 O\n0.912828 0.097710 0.451976 O\n0.587172 0.097710 0.951976 O\n0.087172 0.902290 0.548024 O\n0.082749 0.424767 0.141082 O\n0.582749 0.575233 0.358918 O\n0.917251 0.575233 0.858918 O\n0.417251 0.424767 0.641082 O\n0.136890 0.300369 0.134948 O\n0.636890 0.699631 0.365052 O\n0.863110 0.699631 0.865052 O\n0.363110 0.300369 0.634948 O\n",
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"structure_string": "Cs1 Eu1 O3\n1.0\n4.602523 0.000000 0.000000\n0.000000 4.602523 0.000000\n0.000000 0.000000 4.602523\nCs Eu O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Cs\n0.500000 0.500000 0.500000 Eu\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Cs",
"Eu",
"O"
],
"chemical_system": "Cs-Eu-O",
"density": 5.669343712101113,
"density_atomic": 0.0512840248489349,
"volume": 97.4962479003604,
"volume_molar": 11.742722568556498,
"formula_full": "Cs1 Eu1 O3",
"formula_reduced": "CsEuO3",
"formula_anonymous": "ABC3",
"energy": -35.86481217,
"energy_per_atom": -7.172962434,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.80381217,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0012924,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:16.872000Z",
"spacegroup": 221
},
{
"id": "mp-757149",
"created_at": "2022-09-04T14:45:57.938046Z",
"structure_string": "Sr2 Hf7 O16\n1.0\n9.126948 -3.203126 0.000000\n9.126948 3.203126 0.000000\n8.002803 0.000000 5.432895\nSr Hf O\n2 7 16\ndirect\n0.333366 0.333366 0.333366 Sr\n0.666634 0.666634 0.666634 Sr\n0.000000 0.000000 0.000000 Hf\n0.886235 0.253678 0.513971 Hf\n0.486029 0.113765 0.746322 Hf\n0.746322 0.486029 0.113765 Hf\n0.253678 0.513971 0.886235 Hf\n0.513971 0.886235 0.253678 Hf\n0.113765 0.746322 0.486029 Hf\n0.235547 0.235547 0.235547 O\n0.964685 0.228024 0.678820 O\n0.847982 0.150460 0.412091 O\n0.587909 0.152018 0.849540 O\n0.321180 0.035315 0.771976 O\n0.771976 0.321180 0.035315 O\n0.849540 0.587909 0.152018 O\n0.570895 0.570895 0.570895 O\n0.429105 0.429105 0.429105 O\n0.150460 0.412091 0.847982 O\n0.228024 0.678820 0.964685 O\n0.678820 0.964685 0.228024 O\n0.412091 0.847982 0.150460 O\n0.152018 0.849540 0.587909 O\n0.035315 0.771976 0.321180 O\n0.764453 0.764453 0.764453 O\n",
"nsites": 25,
"nelements": 3,
"elements": [
"Sr",
"Hf",
"O"
],
"chemical_system": "Hf-O-Sr",
"density": 8.785533894799228,
"density_atomic": 0.07870079193945988,
"volume": 317.6588110985097,
"volume_molar": 7.651944296357903,
"formula_full": "Sr2 Hf7 O16",
"formula_reduced": "Sr2Hf7O16",
"formula_anonymous": "A2B7C16",
"energy": -250.6053346,
"energy_per_atom": -10.024213384,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -239.6133346,
"band_gap": 4.4155,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.77e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:12.024000Z",
"spacegroup": 148
}
]
}