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{
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{
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"formula_full": "Li2 Ni2 H24 C6 N12 O15",
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"spacegroup": 1
},
{
"id": "mp-1182693",
"created_at": "2022-09-04T14:40:52.250772Z",
"structure_string": "Ce8 Ag8 As16\n1.0\n5.767054 0.000000 0.000000\n0.000000 5.817481 0.000000\n0.000000 0.000000 20.255846\nCe Ag As\n8 8 16\ndirect\n0.009752 0.750000 0.887140 Ce\n0.990248 0.750000 0.387140 Ce\n0.509025 0.750000 0.609446 Ce\n0.490975 0.750000 0.109446 Ce\n0.509025 0.250000 0.890554 Ce\n0.990248 0.250000 0.112860 Ce\n0.490975 0.250000 0.390554 Ce\n0.009752 0.250000 0.612860 Ce\n0.761965 0.000000 0.750000 Ag\n0.238035 0.500000 0.250000 Ag\n0.263818 0.000000 0.750000 Ag\n0.238035 0.000000 0.250000 Ag\n0.761965 0.500000 0.750000 Ag\n0.736182 0.500000 0.250000 Ag\n0.263818 0.500000 0.750000 Ag\n0.736182 0.000000 0.250000 Ag\n0.510985 0.250000 0.656261 As\n0.489015 0.750000 0.343739 As\n0.989625 0.750000 0.156862 As\n0.766561 0.504735 0.999806 As\n0.766561 0.495265 0.500194 As\n0.989625 0.250000 0.343138 As\n0.233439 0.504735 0.499806 As\n0.766561 0.995265 0.999806 As\n0.233439 0.995265 0.499806 As\n0.766561 0.004735 0.500194 As\n0.233439 0.495265 0.000194 As\n0.489015 0.250000 0.156261 As\n0.010375 0.250000 0.843138 As\n0.010375 0.750000 0.656862 As\n0.510985 0.750000 0.843739 As\n0.233439 0.004735 0.000194 As\n",
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{
"id": "mp-780297",
"created_at": "2022-09-04T14:40:52.265530Z",
"structure_string": "Li6 Mn4 Fe2 B6 O18\n1.0\n3.170523 0.000000 0.000000\n0.000000 8.253932 0.000000\n0.000000 0.015808 14.316565\nLi Mn Fe B O\n6 4 2 6 18\ndirect\n0.500000 0.708057 0.991098 Li\n0.500000 0.659742 0.357837 Li\n0.500000 0.633457 0.651003 Li\n0.500000 0.206636 0.491533 Li\n0.500000 0.158136 0.857898 Li\n0.500000 0.131860 0.150664 Li\n0.000000 0.864587 0.505791 Mn\n0.000000 0.366643 0.006112 Mn\n0.000000 0.326410 0.314609 Mn\n0.000000 0.308890 0.679770 Mn\n0.000000 0.824402 0.816136 Fe\n0.000000 0.812053 0.179644 Fe\n0.500000 0.998308 0.667705 B\n0.000000 0.998827 0.999140 B\n0.500000 0.998958 0.332189 B\n0.500000 0.502602 0.167014 B\n0.000000 0.499909 0.500013 B\n0.500000 0.502255 0.833467 B\n0.500000 0.987888 0.428929 O\n0.500000 0.981807 0.764292 O\n0.500000 0.861259 0.610852 O\n0.500000 0.859541 0.277672 O\n0.000000 0.845949 0.957712 O\n0.500000 0.655690 0.126655 O\n0.500000 0.653585 0.790798 O\n0.000000 0.635733 0.442154 O\n0.000000 0.518586 0.596764 O\n0.500000 0.490554 0.930305 O\n0.500000 0.486243 0.263891 O\n0.500000 0.363546 0.111308 O\n0.500000 0.362222 0.779792 O\n0.000000 0.345000 0.460956 O\n0.500000 0.151627 0.626555 O\n0.500000 0.150260 0.289589 O\n0.000000 0.136621 0.943665 O\n0.000000 0.012160 0.096489 O\n",
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{
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{
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{
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{
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"created_at": "2022-09-04T14:40:52.313724Z",
"structure_string": "K2 Ni2 Br6 O12\n1.0\n3.527635 5.338702 0.000000\n-3.527635 5.338702 0.000000\n0.000000 3.707717 11.593472\nK Ni Br O\n2 2 6 12\ndirect\n0.446737 0.553263 0.250000 K\n0.553263 0.446737 0.750000 K\n0.000000 0.500000 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.500000 0.000000 0.000000 Br\n0.000000 0.500000 0.500000 Br\n0.107825 0.246050 0.253468 Br\n0.892175 0.753950 0.746532 Br\n0.753950 0.892175 0.246532 Br\n0.246050 0.107825 0.753468 Br\n0.130923 0.471739 0.137939 O\n0.869077 0.528261 0.862061 O\n0.528261 0.869077 0.362061 O\n0.471739 0.130923 0.637939 O\n0.713142 0.708674 0.064612 O\n0.286858 0.291326 0.935388 O\n0.291326 0.286858 0.435388 O\n0.708674 0.713142 0.564612 O\n0.849356 0.339448 0.342539 O\n0.150644 0.660552 0.657461 O\n0.660552 0.150644 0.157461 O\n0.339448 0.849356 0.842539 O\n",
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"elements": [
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"Br",
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],
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"density": 3.2968976076131264,
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"volume": 436.67953154672335,
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"formula_full": "K2 Ni2 Br6 O12",
"formula_reduced": "KNi(BrO2)3",
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"updated_at": "2021-11-28T01:35:10.883000Z",
"spacegroup": 15
},
{
"id": "mp-1275611",
"created_at": "2022-09-04T14:40:52.451157Z",
"structure_string": "La8 Mn4 Zn4 O24\n1.0\n4.825211 -0.018843 2.678260\n-1.619372 -4.599986 8.360094\n1.689927 -9.144934 -2.678029\nLa Mn Zn O\n8 4 4 24\ndirect\n0.314159 0.375496 0.436797 La\n0.564164 0.875479 0.186763 La\n0.814186 0.375493 0.936784 La\n0.064172 0.875479 0.686758 La\n0.435813 0.124504 0.813220 La\n0.685825 0.624521 0.563235 La\n0.935816 0.124510 0.313212 La\n0.185836 0.624518 0.063235 La\n0.500001 0.000014 0.499980 Mn\n0.750002 0.499989 0.250018 Mn\n0.000003 0.000012 0.999980 Mn\n0.249995 0.499986 0.750017 Mn\n0.875009 0.250005 0.625003 Zn\n0.124987 0.749995 0.374996 Zn\n0.375014 0.250007 0.125004 Zn\n0.624991 0.749992 0.874995 Zn\n0.736484 0.083911 0.575571 O\n0.986485 0.583895 0.325546 O\n0.236484 0.083912 0.075568 O\n0.486488 0.583889 0.825548 O\n0.926858 0.156039 0.838079 O\n0.176829 0.656011 0.588041 O\n0.426851 0.156044 0.338080 O\n0.676839 0.656014 0.088038 O\n0.515057 0.382428 0.652767 O\n0.764983 0.882429 0.402778 O\n0.015063 0.382431 0.152765 O\n0.264984 0.882426 0.902773 O\n0.013485 0.416102 0.674429 O\n0.263538 0.916096 0.424461 O\n0.513492 0.416104 0.174422 O\n0.763539 0.916093 0.924460 O\n0.234938 0.117576 0.597240 O\n0.485018 0.617568 0.347216 O\n0.734939 0.117574 0.097240 O\n0.985024 0.617566 0.847219 O\n0.823131 0.343970 0.411919 O\n0.073194 0.843978 0.161961 O\n0.323127 0.343968 0.911919 O\n0.573198 0.843977 0.661962 O\n",
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"elements": [
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"Zn",
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],
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"density_atomic": 0.08186009467291881,
"volume": 488.63857487368523,
"volume_molar": 7.356625696637829,
"formula_full": "La8 Mn4 Zn4 O24",
"formula_reduced": "La2MnZnO6",
"formula_anonymous": "ABC2D6",
"energy": -315.95017992000004,
"energy_per_atom": -7.898754498000001,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:02.226000Z",
"spacegroup": 148
},
{
"id": "mp-1095633",
"created_at": "2022-09-04T14:40:52.566740Z",
"structure_string": "C12\n1.0\n-3.381973 3.381973 3.283491\n3.381973 -3.381973 3.283491\n3.381973 3.381973 -3.283491\nC\n12\ndirect\n0.878711 0.121289 0.000000 C\n0.121289 0.878711 0.000000 C\n0.121289 0.121289 0.242577 C\n0.878711 0.878711 0.757423 C\n0.969861 0.388287 0.000000 C\n0.388287 0.969861 0.000000 C\n0.388287 0.388287 0.418427 C\n0.969861 0.969861 0.581573 C\n0.030139 0.611713 0.000000 C\n0.611713 0.030139 0.000000 C\n0.611713 0.611713 0.581573 C\n0.030139 0.030139 0.418427 C\n",
"nsites": 12,
"nelements": 1,
"elements": [
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],
"chemical_system": "C",
"density": 1.5931716482922207,
"density_atomic": 0.07988130520429744,
"volume": 150.22288343073325,
"volume_molar": 7.538861244941228,
"formula_full": "C12",
"formula_reduced": "C",
"formula_anonymous": "A",
"energy": -98.75893588,
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"energy_above_hull": null,
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"energy_uncorrected": -98.75893588,
"band_gap": 2.5933,
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"is_magnetic": false,
"total_magnetization": 2.2e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.767000Z",
"spacegroup": 139
},
{
"id": "mp-1245857",
"created_at": "2022-09-04T14:40:52.576903Z",
"structure_string": "Ca7 Mg2 N6\n1.0\n7.008831 0.606255 0.110998\n10.873674 6.484540 0.000000\n0.143767 -0.241076 6.417137\nCa Mg N\n7 2 6\ndirect\n0.000000 0.500000 0.000000 Ca\n0.000000 0.377549 0.500000 Ca\n0.000000 0.622451 0.500000 Ca\n0.699609 0.977675 0.825130 Ca\n0.699609 0.322716 0.825130 Ca\n0.300391 0.022325 0.174870 Ca\n0.300391 0.677284 0.174870 Ca\n0.241906 0.879047 0.673062 Mg\n0.758094 0.120953 0.326938 Mg\n0.479744 0.905076 0.803710 N\n0.479744 0.615179 0.803710 N\n0.520256 0.094924 0.196290 N\n0.520256 0.384821 0.196290 N\n0.489085 0.755457 0.340787 N\n0.510915 0.244543 0.659213 N\n",
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"elements": [
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"Mg",
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],
"chemical_system": "Ca-Mg-N",
"density": 2.756032548191542,
"density_atomic": 0.060251822076606426,
"volume": 248.95512671680598,
"volume_molar": 9.994952106748281,
"formula_full": "Ca7 Mg2 N6",
"formula_reduced": "Ca7Mg2N6",
"formula_anonymous": "A2B6C7",
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"updated_at": "2021-11-28T01:35:08.734000Z",
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}
]
}