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{
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{
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{
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{
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"structure_string": "V4 F16\n1.0\n6.176085 0.000000 0.000000\n0.000000 4.934713 0.000000\n0.000000 4.248647 9.484007\nV F\n4 16\ndirect\n0.327244 0.002355 0.249424 V\n0.827244 0.997645 0.250576 V\n0.172756 0.002355 0.749424 V\n0.672756 0.997645 0.750576 V\n0.166702 0.830094 0.629789 F\n0.586130 0.241009 0.145095 F\n0.069696 0.235255 0.142297 F\n0.675227 0.776180 0.652520 F\n0.175227 0.223820 0.847480 F\n0.569696 0.764745 0.357703 F\n0.086130 0.758991 0.354905 F\n0.666702 0.169906 0.870211 F\n0.333298 0.830094 0.129789 F\n0.913870 0.241009 0.645095 F\n0.430304 0.235255 0.642297 F\n0.824773 0.776180 0.152520 F\n0.324773 0.223820 0.347480 F\n0.930304 0.764745 0.857703 F\n0.413870 0.758991 0.854905 F\n0.833298 0.169906 0.370211 F\n",
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{
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"structure_string": "La20 Sb16 O48 F12\n1.0\n12.293374 0.000000 0.000000\n0.000000 12.293374 0.000000\n0.000000 0.000000 11.623684\nLa Sb O F\n20 16 48 12\ndirect\n0.147885 0.328876 0.605073 La\n0.171124 0.352115 0.105073 La\n0.352115 0.828876 0.894927 La\n0.000000 0.500000 0.351272 La\n0.671124 0.147885 0.394927 La\n0.171124 0.647885 0.605073 La\n0.647885 0.171124 0.894927 La\n0.000000 0.500000 0.851272 La\n0.500000 0.000000 0.648728 La\n0.647885 0.828876 0.394927 La\n0.671124 0.852115 0.894927 La\n0.352115 0.171124 0.394927 La\n0.828876 0.352115 0.605073 La\n0.828876 0.647885 0.105073 La\n0.328876 0.147885 0.894927 La\n0.852115 0.671124 0.605073 La\n0.852115 0.328876 0.105073 La\n0.147885 0.671124 0.105073 La\n0.500000 0.000000 0.148728 La\n0.328876 0.852115 0.394927 La\n0.799255 0.986140 0.129260 Sb\n0.013860 0.799255 0.870740 Sb\n0.200745 0.013860 0.129260 Sb\n0.986140 0.799255 0.370740 Sb\n0.799255 0.013860 0.629260 Sb\n0.013860 0.200745 0.370740 Sb\n0.200745 0.986140 0.629260 Sb\n0.299255 0.486140 0.870740 Sb\n0.299255 0.513860 0.370740 Sb\n0.513860 0.299255 0.129260 Sb\n0.986140 0.200745 0.870740 Sb\n0.486140 0.299255 0.629260 Sb\n0.486140 0.700745 0.129260 Sb\n0.700745 0.513860 0.870740 Sb\n0.513860 0.700745 0.629260 Sb\n0.700745 0.486140 0.370740 Sb\n0.473561 0.808729 0.257074 O\n0.808729 0.526439 0.742926 O\n0.479078 0.173453 0.026112 O\n0.691271 0.026439 0.757074 O\n0.800432 0.837784 0.063008 O\n0.191271 0.473561 0.742926 O\n0.337784 0.699568 0.063008 O\n0.191271 0.526439 0.242926 O\n0.308729 0.973561 0.757074 O\n0.173453 0.479078 0.473888 O\n0.026439 0.691271 0.742926 O\n0.326547 0.020922 0.526112 O\n0.337784 0.300432 0.563008 O\n0.800432 0.162216 0.563008 O\n0.662216 0.300432 0.063008 O\n0.199568 0.162216 0.063008 O\n0.020922 0.326547 0.973888 O\n0.199568 0.837784 0.563008 O\n0.520922 0.173453 0.526112 O\n0.673453 0.979078 0.526112 O\n0.973561 0.691271 0.242926 O\n0.173453 0.520922 0.973888 O\n0.662216 0.699568 0.563008 O\n0.300432 0.337784 0.936992 O\n0.973561 0.308729 0.742926 O\n0.979078 0.326547 0.473888 O\n0.300432 0.662216 0.436992 O\n0.826547 0.520922 0.473888 O\n0.526439 0.808729 0.757074 O\n0.479078 0.826547 0.526112 O\n0.979078 0.673453 0.973888 O\n0.699568 0.662216 0.936992 O\n0.026439 0.308729 0.242926 O\n0.691271 0.973561 0.257074 O\n0.837784 0.800432 0.436992 O\n0.473561 0.191271 0.757074 O\n0.808729 0.473561 0.242926 O\n0.673453 0.020922 0.026112 O\n0.826547 0.479078 0.973888 O\n0.308729 0.026439 0.257074 O\n0.526439 0.191271 0.257074 O\n0.162216 0.199568 0.436992 O\n0.326547 0.979078 0.026112 O\n0.520922 0.826547 0.026112 O\n0.162216 0.800432 0.936992 O\n0.020922 0.673453 0.473888 O\n0.699568 0.337784 0.436992 O\n0.837784 0.199568 0.936992 O\n0.500000 0.000000 0.369501 F\n0.805186 0.805186 0.750000 F\n0.305186 0.694814 0.750000 F\n0.500000 0.000000 0.869501 F\n0.000000 0.500000 0.130499 F\n0.305186 0.305186 0.250000 F\n0.805186 0.194814 0.250000 F\n0.694814 0.694814 0.250000 F\n0.694814 0.305186 0.750000 F\n0.000000 0.500000 0.630499 F\n0.194814 0.805186 0.250000 F\n0.194814 0.194814 0.750000 F\n",
"nsites": 96,
"nelements": 4,
"elements": [
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"Sb",
"O",
"F"
],
"chemical_system": "F-La-O-Sb",
"density": 5.409134421646487,
"density_atomic": 0.054649381309840366,
"volume": 1756.6530068422549,
"volume_molar": 11.019595493418024,
"formula_full": "La20 Sb16 O48 F12",
"formula_reduced": "La5Sb4(O4F)3",
"formula_anonymous": "A3B4C5D12",
"energy": -731.36775483,
"energy_per_atom": -7.618414112812499,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -692.84775483,
"band_gap": 3.3074,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003878,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:43.903000Z",
"spacegroup": 130
},
{
"id": "mp-1233123",
"created_at": "2022-09-04T14:42:22.194531Z",
"structure_string": "Mg1 Fe4 Si2 Sn7 O16\n1.0\n7.037497 0.012454 -0.009275\n-3.507546 6.093497 0.006489\n-0.012510 0.002434 10.028446\nMg Fe Si Sn O\n1 4 2 7 16\ndirect\n0.000002 0.500054 0.000002 Mg\n0.500039 0.999984 0.500045 Fe\n0.000005 0.000035 0.000007 Fe\n0.000031 0.499952 0.500010 Fe\n0.499986 0.499933 0.499974 Fe\n0.338324 0.668434 0.253641 Si\n0.661680 0.331585 0.746351 Si\n0.180928 0.318912 0.808771 Sn\n0.999972 0.999954 0.499986 Sn\n0.179936 0.861927 0.808202 Sn\n0.661899 0.831345 0.824019 Sn\n0.338100 0.168658 0.175991 Sn\n0.820063 0.138106 0.191789 Sn\n0.819053 0.681098 0.191221 Sn\n0.469781 0.927604 0.209987 O\n0.468360 0.540516 0.207083 O\n0.314016 0.657384 0.860497 O\n0.530221 0.072411 0.790018 O\n0.095968 0.548995 0.187013 O\n0.842251 0.157252 0.400143 O\n0.904048 0.451053 0.812994 O\n0.159755 0.313713 0.600381 O\n0.531626 0.459505 0.792889 O\n0.675284 0.340355 0.581487 O\n0.840204 0.686236 0.399614 O\n0.685980 0.342637 0.139504 O\n0.307384 0.150571 0.391270 O\n0.324752 0.659623 0.418520 O\n0.157748 0.842717 0.599854 O\n0.692604 0.849454 0.608738 O\n",
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"elements": [
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"Fe",
"Si",
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"O"
],
"chemical_system": "Fe-Mg-O-Si-Sn",
"density": 5.364867632137831,
"density_atomic": 0.06968853987629181,
"volume": 430.48684982143044,
"volume_molar": 8.641508016512118,
"formula_full": "Mg1 Fe4 Si2 Sn7 O16",
"formula_reduced": "MgFe4Si2Sn7O16",
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"energy": -209.2951609,
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"updated_at": "2021-11-28T01:35:45.552000Z",
"spacegroup": 12
},
{
"id": "mp-1199954",
"created_at": "2022-09-04T14:42:21.650066Z",
"structure_string": "Mn8 B16 O32\n1.0\n7.548330 0.000000 0.000000\n0.000000 7.179478 0.000000\n0.000000 0.631004 8.865125\nMn B O\n8 16 32\ndirect\n0.712947 0.003448 0.625817 Mn\n0.212947 0.996552 0.874183 Mn\n0.287053 0.996552 0.374183 Mn\n0.787053 0.003448 0.125817 Mn\n0.755566 0.531641 0.644302 Mn\n0.255566 0.468359 0.855698 Mn\n0.244434 0.468359 0.355698 Mn\n0.744434 0.531641 0.144302 Mn\n0.600828 0.301699 0.379872 B\n0.100828 0.698301 0.120128 B\n0.399172 0.698301 0.620128 B\n0.899172 0.301699 0.879872 B\n0.402384 0.311826 0.615729 B\n0.902384 0.688174 0.884271 B\n0.597616 0.688174 0.384271 B\n0.097616 0.311826 0.115729 B\n0.936315 0.793924 0.368643 B\n0.436315 0.206076 0.131357 B\n0.063685 0.206076 0.631357 B\n0.563685 0.793924 0.868643 B\n0.932541 0.182222 0.362113 B\n0.432541 0.817778 0.137887 B\n0.067459 0.817778 0.637887 B\n0.567459 0.182222 0.862113 B\n0.748268 0.777967 0.807198 O\n0.248268 0.222033 0.692802 O\n0.251732 0.222033 0.192802 O\n0.751732 0.777967 0.307198 O\n0.557965 0.769891 0.531347 O\n0.057965 0.230109 0.968653 O\n0.442035 0.230109 0.468653 O\n0.942035 0.769891 0.031347 O\n0.657027 0.488902 0.421568 O\n0.157027 0.511098 0.078432 O\n0.342973 0.511098 0.578432 O\n0.842973 0.488902 0.921568 O\n0.503901 0.989685 0.827937 O\n0.003901 0.010315 0.672063 O\n0.496099 0.010315 0.172063 O\n0.996099 0.989685 0.327937 O\n0.748317 0.167745 0.417241 O\n0.248317 0.832255 0.082759 O\n0.251683 0.832255 0.582759 O\n0.751683 0.167745 0.917241 O\n0.943330 0.324089 0.716713 O\n0.443330 0.675911 0.783287 O\n0.056670 0.675911 0.283287 O\n0.556670 0.324089 0.216713 O\n0.561690 0.296807 0.714069 O\n0.061690 0.703193 0.785931 O\n0.438310 0.703193 0.285931 O\n0.938310 0.296807 0.214069 O\n0.941609 0.739965 0.530794 O\n0.441609 0.260035 0.969206 O\n0.058391 0.260035 0.469206 O\n0.558391 0.739965 0.030794 O\n",
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"elements": [
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],
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"density": 3.886556140341375,
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"volume": 480.42833234112163,
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"formula_full": "Mn8 B16 O32",
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"formula_anonymous": "AB2C4",
"energy": -484.87111515,
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"updated_at": "2021-11-28T01:35:43.053000Z",
"spacegroup": 14
}
]
}