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{
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{
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{
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"structure_string": "Lu2 Zn1 Ir1\n1.0\n0.000000 3.413687 3.413687\n3.413687 0.000000 3.413687\n3.413687 3.413687 0.000000\nLu Zn Ir\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Lu\n0.750000 0.750000 0.750000 Lu\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Ir\n",
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{
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{
"id": "mp-1176690",
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"structure_string": "Li4 Mn4 P16 O48\n1.0\n13.333340 0.000000 0.000000\n0.000000 8.348652 0.000000\n0.000000 0.000000 9.536040\nLi Mn P O\n4 4 16 48\ndirect\n0.000000 0.610087 0.250000 Li\n0.000000 0.389913 0.750000 Li\n0.500000 0.110087 0.250000 Li\n0.500000 0.889913 0.750000 Li\n0.000000 0.006213 0.750000 Mn\n0.000000 0.993787 0.250000 Mn\n0.500000 0.493787 0.250000 Mn\n0.500000 0.506213 0.750000 Mn\n0.140341 0.177581 0.504975 P\n0.140341 0.822419 0.004975 P\n0.152387 0.462859 0.009785 P\n0.152387 0.537141 0.509785 P\n0.347613 0.037141 0.509785 P\n0.347613 0.962859 0.009785 P\n0.359659 0.322419 0.004975 P\n0.359659 0.677581 0.504975 P\n0.640341 0.322419 0.495025 P\n0.640341 0.677581 0.995025 P\n0.652387 0.037141 0.990215 P\n0.652387 0.962859 0.490215 P\n0.847613 0.462859 0.490215 P\n0.847613 0.537141 0.990215 P\n0.859659 0.177581 0.995025 P\n0.859659 0.822419 0.495025 P\n0.066739 0.179739 0.624691 O\n0.066739 0.820261 0.124691 O\n0.079762 0.546316 0.629824 O\n0.079762 0.453684 0.129824 O\n0.108582 0.098233 0.370742 O\n0.108582 0.901767 0.870742 O\n0.123436 0.628397 0.379944 O\n0.123436 0.371603 0.879944 O\n0.178462 0.354453 0.469078 O\n0.178462 0.645547 0.969078 O\n0.239701 0.095040 0.566574 O\n0.239701 0.904960 0.066574 O\n0.260299 0.404960 0.066574 O\n0.260299 0.595040 0.566574 O\n0.321538 0.145547 0.969078 O\n0.321538 0.854453 0.469078 O\n0.376564 0.128397 0.379944 O\n0.376564 0.871603 0.879944 O\n0.391418 0.598233 0.370742 O\n0.391418 0.401767 0.870742 O\n0.420238 0.046316 0.629824 O\n0.420238 0.953684 0.129824 O\n0.433261 0.679739 0.624691 O\n0.433261 0.320261 0.124691 O\n0.566739 0.320261 0.375309 O\n0.566739 0.679739 0.875309 O\n0.579762 0.046316 0.870176 O\n0.579762 0.953684 0.370176 O\n0.608582 0.401767 0.629258 O\n0.608582 0.598233 0.129258 O\n0.623436 0.128397 0.120056 O\n0.623436 0.871603 0.620056 O\n0.678462 0.145547 0.530922 O\n0.678462 0.854453 0.030922 O\n0.739701 0.404960 0.433426 O\n0.739701 0.595040 0.933426 O\n0.760299 0.095040 0.933426 O\n0.760299 0.904960 0.433426 O\n0.821538 0.354453 0.030922 O\n0.821538 0.645547 0.530922 O\n0.876564 0.371603 0.620056 O\n0.876564 0.628397 0.120056 O\n0.891418 0.098233 0.129258 O\n0.891418 0.901767 0.629258 O\n0.920238 0.453684 0.370176 O\n0.920238 0.546316 0.870176 O\n0.933261 0.179739 0.875309 O\n0.933261 0.820261 0.375309 O\n",
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"formula_full": "Li4 Mn4 P16 O48",
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{
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"structure_string": "V6 H4 O13\n1.0\n6.098442 1.961335 -1.158733\n-6.098442 1.961335 1.158733\n-0.006349 0.000000 10.425480\nV H O\n6 4 13\ndirect\n0.649860 0.350140 0.997750 V\n0.351909 0.648091 0.003536 V\n0.590222 0.409778 0.609124 V\n0.407134 0.592866 0.365363 V\n0.287043 0.712957 0.632838 V\n0.717835 0.282165 0.386888 V\n0.810386 0.189614 0.876858 H\n0.925283 0.074717 0.495357 H\n0.517413 0.482587 0.804399 H\n0.581809 0.418191 0.194399 H\n0.818788 0.181212 0.973076 O\n0.193077 0.806923 0.005364 O\n0.123406 0.876594 0.616353 O\n0.895121 0.104879 0.400605 O\n0.756932 0.243068 0.595169 O\n0.255303 0.744697 0.415166 O\n0.492125 0.507875 0.003942 O\n0.596471 0.403529 0.802935 O\n0.384046 0.615954 0.199438 O\n0.326145 0.673855 0.799231 O\n0.661792 0.338208 0.199281 O\n0.436221 0.563779 0.581580 O\n0.565766 0.434234 0.421592 O\n",
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{
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{
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{
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"structure_string": "Ti1 Zn1 H12 O6 F6\n1.0\n4.185044 -4.694906 0.000000\n4.185044 4.694906 0.000000\n-1.081841 0.000000 6.195673\nTi Zn H O F\n1 1 12 6 6\ndirect\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 Zn\n0.814616 0.940504 0.581530 H\n0.243248 0.837399 0.307083 H\n0.581530 0.814616 0.940504 H\n0.692917 0.756752 0.162601 H\n0.162601 0.692917 0.756752 H\n0.940504 0.581530 0.814616 H\n0.059496 0.418470 0.185384 H\n0.837399 0.307083 0.243248 H\n0.307083 0.243248 0.837399 H\n0.418470 0.185384 0.059496 H\n0.756752 0.162601 0.692917 H\n0.185384 0.059496 0.418470 H\n0.133942 0.936183 0.306816 O\n0.693184 0.866058 0.063817 O\n0.063817 0.693184 0.866058 O\n0.936183 0.306816 0.133942 O\n0.306816 0.133942 0.936183 O\n0.866058 0.063817 0.693184 O\n0.430940 0.755206 0.652883 F\n0.755206 0.652883 0.430940 F\n0.347117 0.569060 0.244794 F\n0.652883 0.430940 0.755206 F\n0.244794 0.347117 0.569060 F\n0.569060 0.244794 0.347117 F\n",
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"nelements": 5,
"elements": [
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"H",
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],
"chemical_system": "F-H-O-Ti-Zn",
"density": 2.2872439278267036,
"density_atomic": 0.10678934786712942,
"volume": 243.46997635335313,
"volume_molar": 5.639271032437555,
"formula_full": "Ti1 Zn1 H12 O6 F6",
"formula_reduced": "TiZnH12(OF)6",
"formula_anonymous": "ABC6D6E12",
"energy": -140.40248222,
"energy_per_atom": -5.40009547,
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"formation_energy": null,
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"updated_at": "2021-11-28T01:38:46.870000Z",
"spacegroup": 148
},
{
"id": "mp-1038365",
"created_at": "2022-09-04T14:48:17.367638Z",
"structure_string": "Mg30 Mn1 Al1 O32\n1.0\n8.558390 0.000000 0.000000\n0.000000 8.558390 0.000000\n0.000000 0.000000 8.551878\nMg Mn Al O\n30 1 1 32\ndirect\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.250049 0.250049 0.000000 Mg\n0.749951 0.250049 0.000000 Mg\n0.250049 0.749951 0.000000 Mg\n0.749951 0.749951 0.000000 Mg\n0.250613 0.250613 0.500000 Mg\n0.749387 0.250613 0.500000 Mg\n0.250613 0.749387 0.500000 Mg\n0.749387 0.749387 0.500000 Mg\n0.250802 0.000000 0.250556 Mg\n0.749198 0.000000 0.250556 Mg\n0.249383 0.500000 0.251325 Mg\n0.750617 0.500000 0.251325 Mg\n0.250802 0.000000 0.749444 Mg\n0.749198 0.000000 0.749444 Mg\n0.249383 0.500000 0.748675 Mg\n0.750617 0.500000 0.748675 Mg\n0.000000 0.250802 0.250556 Mg\n0.500000 0.249383 0.251325 Mg\n0.000000 0.749198 0.250556 Mg\n0.500000 0.750617 0.251325 Mg\n0.000000 0.250802 0.749444 Mg\n0.500000 0.249383 0.748675 Mg\n0.000000 0.749198 0.749444 Mg\n0.500000 0.750617 0.748675 Mg\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Al\n0.000000 0.000000 0.235255 O\n0.500000 0.000000 0.248821 O\n0.000000 0.500000 0.248821 O\n0.500000 0.500000 0.256292 O\n0.000000 0.000000 0.764745 O\n0.500000 0.000000 0.751179 O\n0.000000 0.500000 0.751179 O\n0.500000 0.500000 0.743708 O\n0.250085 0.250085 0.249124 O\n0.749915 0.250085 0.249124 O\n0.250085 0.749915 0.249124 O\n0.749915 0.749915 0.249124 O\n0.250085 0.250085 0.750876 O\n0.749915 0.250085 0.750876 O\n0.250085 0.749915 0.750876 O\n0.749915 0.749915 0.750876 O\n0.233343 0.000000 0.000000 O\n0.766657 0.000000 0.000000 O\n0.239844 0.500000 0.000000 O\n0.760156 0.500000 0.000000 O\n0.247378 0.000000 0.500000 O\n0.752622 0.000000 0.500000 O\n0.248454 0.500000 0.500000 O\n0.751546 0.500000 0.500000 O\n0.000000 0.233343 0.000000 O\n0.500000 0.239844 0.000000 O\n0.000000 0.766657 0.000000 O\n0.500000 0.760156 0.000000 O\n0.000000 0.247378 0.500000 O\n0.500000 0.248454 0.500000 O\n0.000000 0.752622 0.500000 O\n0.500000 0.751546 0.500000 O\n",
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"elements": [
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],
"chemical_system": "Al-Mg-Mn-O",
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"density_atomic": 0.10217257319237437,
"volume": 626.3911928644333,
"volume_molar": 5.8940873972717585,
"formula_full": "Mg30 Mn1 Al1 O32",
"formula_reduced": "Mg30MnAlO32",
"formula_anonymous": "ABC30D32",
"energy": -410.02731682,
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"updated_at": "2021-11-28T01:38:51.761000Z",
"spacegroup": 123
}
]
}