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{
"id": "mp-27688",
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"structure_string": "K4 Te2 I12\n1.0\n8.502259 0.000000 0.000000\n0.000000 8.209457 0.000000\n0.000000 8.182151 11.695665\nK Te I\n4 2 12\ndirect\n0.576568 0.725905 0.252560 K\n0.076568 0.274095 0.247440 K\n0.423432 0.274095 0.747440 K\n0.923432 0.725905 0.752560 K\n0.000000 0.000000 0.000000 Te\n0.500000 0.000000 0.500000 Te\n0.993748 0.833628 0.248027 I\n0.493748 0.166372 0.251973 I\n0.006252 0.166372 0.751973 I\n0.506252 0.833628 0.748027 I\n0.695577 0.659654 0.545688 I\n0.195577 0.340346 0.954312 I\n0.304423 0.340346 0.454312 I\n0.804423 0.659654 0.045688 I\n0.706886 0.228730 0.964404 I\n0.206886 0.771270 0.535596 I\n0.293114 0.771270 0.035596 I\n0.793114 0.228730 0.464404 I\n",
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{
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{
"id": "mp-780396",
"created_at": "2022-09-04T14:39:09.813275Z",
"structure_string": "Sr4 Ca8 I24\n1.0\n7.298126 0.000000 0.000000\n0.000000 8.093771 0.000000\n0.000000 0.000000 27.059663\nSr Ca I\n4 8 24\ndirect\n0.000000 0.250000 0.378930 Sr\n0.000000 0.750000 0.621070 Sr\n0.500000 0.250000 0.878930 Sr\n0.500000 0.750000 0.121070 Sr\n0.000000 0.250000 0.045717 Ca\n0.000000 0.750000 0.286737 Ca\n0.000000 0.250000 0.713263 Ca\n0.000000 0.750000 0.954283 Ca\n0.500000 0.250000 0.213263 Ca\n0.500000 0.750000 0.786737 Ca\n0.500000 0.250000 0.545717 Ca\n0.500000 0.750000 0.454283 Ca\n0.237164 0.572425 0.036577 I\n0.237164 0.072425 0.963423 I\n0.249599 0.567934 0.207302 I\n0.249599 0.067934 0.792698 I\n0.241662 0.591952 0.371946 I\n0.241662 0.091952 0.628054 I\n0.258338 0.091952 0.128054 I\n0.258338 0.591952 0.871946 I\n0.250401 0.067934 0.292698 I\n0.250401 0.567934 0.707302 I\n0.262836 0.072425 0.463423 I\n0.262836 0.572425 0.536577 I\n0.737164 0.927575 0.536577 I\n0.737164 0.427575 0.463423 I\n0.749599 0.432066 0.292698 I\n0.749599 0.932066 0.707302 I\n0.741662 0.908048 0.871946 I\n0.741662 0.408048 0.128054 I\n0.758338 0.908048 0.371946 I\n0.758338 0.408048 0.628054 I\n0.750401 0.932066 0.207302 I\n0.750401 0.432066 0.792698 I\n0.762836 0.927575 0.036577 I\n0.762836 0.427575 0.963423 I\n",
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"formula_full": "Sr4 Ca8 I24",
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{
"id": "mp-619475",
"created_at": "2022-09-04T14:39:09.823382Z",
"structure_string": "Rb4 Fe4 F16\n1.0\n6.332399 0.000000 0.000000\n0.000000 7.820444 0.000000\n0.000000 0.000000 7.838887\nRb Fe F\n4 4 16\ndirect\n0.450564 0.500000 0.000000 Rb\n0.506682 0.000000 0.000000 Rb\n0.493318 0.500000 0.500000 Rb\n0.549436 0.000000 0.500000 Rb\n0.002700 0.739375 0.744980 Fe\n0.002700 0.260625 0.255020 Fe\n0.997300 0.760625 0.244980 Fe\n0.997300 0.239375 0.755020 Fe\n0.078470 0.512361 0.261041 F\n0.069706 0.750142 0.995244 F\n0.921530 0.012361 0.238959 F\n0.717248 0.682235 0.782992 F\n0.069706 0.249858 0.004756 F\n0.293092 0.777637 0.702000 F\n0.717248 0.317765 0.217008 F\n0.930294 0.749858 0.495244 F\n0.706908 0.277637 0.798000 F\n0.921530 0.987639 0.761041 F\n0.293092 0.222363 0.298000 F\n0.078470 0.487639 0.738959 F\n0.282752 0.182235 0.717008 F\n0.930294 0.250142 0.504756 F\n0.706908 0.722363 0.202000 F\n0.282752 0.817765 0.282992 F\n",
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"spacegroup": 18
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{
"id": "mp-1028353",
"created_at": "2022-09-04T14:39:09.827359Z",
"structure_string": "Cs1 Mg14 Ni1\n1.0\n6.438118 -0.000000 0.000000\n-3.219059 5.575573 0.000000\n0.000000 -0.000000 10.638445\nCs Mg Ni\n1 14 1\ndirect\n0.166667 0.333333 0.625000 Cs\n0.154133 0.827066 0.125000 Mg\n0.173468 0.836734 0.625000 Mg\n0.672934 0.345867 0.125000 Mg\n0.663266 0.326532 0.625000 Mg\n0.672934 0.827066 0.125000 Mg\n0.663266 0.836734 0.625000 Mg\n0.331389 0.168611 0.341940 Mg\n0.331389 0.168611 0.908060 Mg\n0.331389 0.662778 0.341940 Mg\n0.331389 0.662778 0.908060 Mg\n0.837222 0.168611 0.341940 Mg\n0.837222 0.168611 0.908060 Mg\n0.833333 0.666667 0.384786 Mg\n0.833333 0.666667 0.865214 Mg\n0.166667 0.333333 0.125000 Ni\n",
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{
"id": "mp-1245772",
"created_at": "2022-09-04T14:39:09.834217Z",
"structure_string": "Na4 Mg4 N4\n1.0\n6.637975 0.000000 0.000000\n0.000000 3.745103 0.000000\n0.000000 0.000000 6.207072\nNa Mg N\n4 4 4\ndirect\n0.543191 0.250000 0.845148 Na\n0.043191 0.250000 0.654852 Na\n0.456809 0.750000 0.154852 Na\n0.956809 0.750000 0.345148 Na\n0.644890 0.250000 0.416334 Mg\n0.144890 0.250000 0.083666 Mg\n0.355110 0.750000 0.583666 Mg\n0.855110 0.750000 0.916334 Mg\n0.814266 0.250000 0.111177 N\n0.314266 0.250000 0.388823 N\n0.185734 0.750000 0.888823 N\n0.685734 0.750000 0.611177 N\n",
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{
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"structure_string": "Lu8 S12\n1.0\n3.786572 0.000000 0.000000\n0.000000 10.378732 0.000000\n0.000000 0.000000 10.448394\nLu S\n8 12\ndirect\n0.250000 0.188005 0.493871 Lu\n0.250000 0.311995 0.993871 Lu\n0.750000 0.811995 0.506129 Lu\n0.750000 0.688005 0.006129 Lu\n0.750000 0.494779 0.691282 Lu\n0.750000 0.005221 0.191282 Lu\n0.250000 0.505221 0.308718 Lu\n0.250000 0.994779 0.808718 Lu\n0.250000 0.626792 0.545223 S\n0.250000 0.873208 0.045223 S\n0.750000 0.373208 0.454777 S\n0.750000 0.126792 0.954777 S\n0.750000 0.053345 0.619246 S\n0.750000 0.446655 0.119246 S\n0.250000 0.946655 0.380754 S\n0.250000 0.553345 0.880754 S\n0.250000 0.305129 0.729321 S\n0.250000 0.194871 0.229321 S\n0.750000 0.694871 0.270679 S\n0.750000 0.805129 0.770679 S\n",
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{
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{
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"structure_string": "Li4 Mn4 P16 O48\n1.0\n9.314677 0.000000 0.000000\n0.000000 9.314677 0.000000\n0.000000 0.000000 9.332751\nLi Mn P O\n4 4 16 48\ndirect\n0.250000 0.750000 0.750000 Li\n0.750000 0.250000 0.750000 Li\n0.750000 0.750000 0.250000 Li\n0.250000 0.250000 0.250000 Li\n0.000000 0.500000 0.750000 Mn\n0.000000 0.500000 0.250000 Mn\n0.500000 0.000000 0.750000 Mn\n0.500000 0.000000 0.250000 Mn\n0.000000 0.230612 0.000000 P\n0.769388 0.000000 0.000000 P\n0.269388 0.500000 0.500000 P\n0.500000 0.278465 0.000000 P\n0.721535 0.500000 0.000000 P\n0.230612 0.000000 0.000000 P\n0.500000 0.721535 0.000000 P\n0.500000 0.730612 0.500000 P\n0.221535 0.000000 0.500000 P\n0.000000 0.221535 0.500000 P\n0.278465 0.500000 0.000000 P\n0.778465 0.000000 0.500000 P\n0.000000 0.778465 0.500000 P\n0.500000 0.269388 0.500000 P\n0.000000 0.769388 0.000000 P\n0.730612 0.500000 0.500000 P\n0.379447 0.620553 0.563547 O\n0.614281 0.614281 0.926854 O\n0.299665 0.072732 0.379088 O\n0.799665 0.572732 0.120912 O\n0.379447 0.379447 0.436453 O\n0.879447 0.120553 0.936453 O\n0.437702 0.809350 0.374593 O\n0.427268 0.200335 0.120912 O\n0.200335 0.427268 0.120912 O\n0.190650 0.437702 0.625407 O\n0.927268 0.700335 0.379088 O\n0.620553 0.379447 0.563547 O\n0.885719 0.885719 0.573146 O\n0.937702 0.309350 0.125407 O\n0.620553 0.620553 0.436453 O\n0.200335 0.572732 0.879088 O\n0.572732 0.799665 0.120912 O\n0.385719 0.385719 0.926854 O\n0.799665 0.427268 0.879088 O\n0.190650 0.562298 0.374593 O\n0.309350 0.062298 0.874593 O\n0.700335 0.927268 0.379088 O\n0.114281 0.885719 0.426854 O\n0.062298 0.690650 0.125407 O\n0.309350 0.937702 0.125407 O\n0.072732 0.700335 0.620912 O\n0.885719 0.114281 0.426854 O\n0.299665 0.927268 0.620912 O\n0.385719 0.614281 0.073146 O\n0.562298 0.809350 0.625407 O\n0.437702 0.190650 0.625407 O\n0.427268 0.799665 0.879088 O\n0.562298 0.190650 0.374593 O\n0.072732 0.299665 0.379088 O\n0.809350 0.437702 0.374593 O\n0.879447 0.879447 0.063547 O\n0.690650 0.062298 0.125407 O\n0.690650 0.937702 0.874593 O\n0.937702 0.690650 0.874593 O\n0.062298 0.309350 0.874593 O\n0.927268 0.299665 0.620912 O\n0.809350 0.562298 0.625407 O\n0.572732 0.200335 0.879088 O\n0.614281 0.385719 0.073146 O\n0.114281 0.114281 0.573146 O\n0.120553 0.879447 0.936453 O\n0.120553 0.120553 0.063547 O\n0.700335 0.072732 0.620912 O\n",
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"elements": [
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],
"chemical_system": "Li-Mn-O-P",
"density": 3.0987583121853675,
"density_atomic": 0.08891749478578201,
"volume": 809.7394126258365,
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"formula_full": "Li4 Mn4 P16 O48",
"formula_reduced": "LiMn(PO3)4",
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"energy_uncorrected": -505.59251853,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:26.519000Z",
"spacegroup": 134
},
{
"id": "mp-571210",
"created_at": "2022-09-04T14:39:09.848683Z",
"structure_string": "Y2 Ga2 I2\n1.0\n2.104486 -3.645077 0.000000\n2.104486 3.645077 0.000000\n0.000000 0.000000 12.242785\nY Ga I\n2 2 2\ndirect\n0.000000 0.000000 0.834824 Y\n0.000000 0.000000 0.165176 Y\n0.333333 0.666667 0.971723 Ga\n0.666667 0.333333 0.028277 Ga\n0.666667 0.333333 0.670902 I\n0.333333 0.666667 0.329098 I\n",
"nsites": 6,
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"elements": [
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"Ga",
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],
"chemical_system": "Ga-I-Y",
"density": 5.048622771821245,
"density_atomic": 0.03194392547940363,
"volume": 187.82913840281145,
"volume_molar": 18.85222517152087,
"formula_full": "Y2 Ga2 I2",
"formula_reduced": "YGaI",
"formula_anonymous": "ABC",
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"energy_uncorrected": -28.39131924,
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"updated_at": "2021-11-28T01:34:30.561000Z",
"spacegroup": 164
},
{
"id": "mp-1208894",
"created_at": "2022-09-04T14:39:09.853002Z",
"structure_string": "Sm4 Si10 Pd6\n1.0\n-2.984814 4.993134 5.865881\n2.984814 -4.993134 5.865881\n2.984814 4.993134 -5.865881\nSm Si Pd\n4 10 6\ndirect\n0.637874 0.871086 0.766788 Sm\n0.362126 0.128914 0.233212 Sm\n0.104298 0.371086 0.733212 Sm\n0.895702 0.628914 0.266788 Sm\n0.275050 0.025050 0.750000 Si\n0.724950 0.974950 0.250000 Si\n0.724950 0.474950 0.750000 Si\n0.275050 0.525050 0.250000 Si\n0.462346 0.613742 0.848604 Si\n0.537654 0.386258 0.151396 Si\n0.765138 0.113742 0.651396 Si\n0.234862 0.886258 0.348604 Si\n0.000000 0.750000 0.750000 Si\n0.000000 0.250000 0.250000 Si\n0.247204 0.638026 0.609179 Pd\n0.752796 0.361974 0.390821 Pd\n0.028847 0.138026 0.890821 Pd\n0.971153 0.861974 0.109179 Pd\n0.500000 0.750000 0.250000 Pd\n0.500000 0.250000 0.750000 Pd\n",
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],
"chemical_system": "Pd-Si-Sm",
"density": 7.221738372756835,
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"volume": 349.69041942836816,
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"formula_full": "Sm4 Si10 Pd6",
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"updated_at": "2021-11-28T01:34:27.383000Z",
"spacegroup": 72
}
]
}