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{
"id": "mp-1183728",
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"structure_string": "Co4 S6\n1.0\n5.292726 -2.851292 0.000000\n5.292726 2.851292 0.000000\n3.756682 0.000000 4.693630\nCo S\n4 6\ndirect\n0.850110 0.850110 0.850110 Co\n0.649890 0.649890 0.649890 Co\n0.350110 0.350110 0.350110 Co\n0.149890 0.149890 0.149890 Co\n0.552830 0.947170 0.250000 S\n0.947170 0.250000 0.552830 S\n0.250000 0.552830 0.947170 S\n0.750000 0.447170 0.052830 S\n0.052830 0.750000 0.447170 S\n0.447170 0.052830 0.750000 S\n",
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{
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{
"id": "mp-1104125",
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"structure_string": "Y4 Cd2 Se8\n1.0\n0.000000 5.916320 5.916320\n5.916320 0.000000 5.916320\n5.916320 5.916320 0.000000\nY Cd Se\n4 2 8\ndirect\n0.125000 0.625000 0.625000 Y\n0.625000 0.125000 0.625000 Y\n0.625000 0.625000 0.125000 Y\n0.625000 0.625000 0.625000 Y\n0.250000 0.250000 0.250000 Cd\n0.000000 0.000000 0.000000 Cd\n0.854417 0.381861 0.381861 Se\n0.381861 0.854417 0.381861 Se\n0.381861 0.381861 0.854417 Se\n0.381861 0.381861 0.381861 Se\n0.395583 0.868139 0.868139 Se\n0.868139 0.395583 0.868139 Se\n0.868139 0.868139 0.395583 Se\n0.868139 0.868139 0.868139 Se\n",
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{
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"structure_string": "Ca1 Ge2 Rh2\n1.0\n-2.093655 2.093655 5.250675\n2.093655 -2.093655 5.250675\n2.093655 2.093655 -5.250675\nCa Ge Rh\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.373904 0.373904 0.000000 Ge\n0.626096 0.626096 0.000000 Ge\n0.250000 0.750000 0.500000 Rh\n0.750000 0.250000 0.500000 Rh\n",
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{
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"created_at": "2022-09-04T14:39:19.450101Z",
"structure_string": "Ni4 P8 Pb8 O32\n1.0\n15.685082 0.000000 0.000000\n0.000000 5.360636 0.000000\n0.000000 0.004885 8.560951\nNi P Pb O\n4 8 8 32\ndirect\n0.635241 0.783676 0.479076 Ni\n0.135241 0.216324 0.020924 Ni\n0.364759 0.216324 0.520924 Ni\n0.864759 0.783676 0.979076 Ni\n0.664683 0.741192 0.093731 P\n0.164683 0.258808 0.406269 P\n0.335317 0.258808 0.906269 P\n0.835317 0.741192 0.593731 P\n0.925666 0.243297 0.077093 P\n0.425666 0.756703 0.422907 P\n0.074334 0.756703 0.922907 P\n0.574334 0.243297 0.577093 P\n0.492347 0.751133 0.823203 Pb\n0.992347 0.248867 0.676797 Pb\n0.507653 0.248867 0.176797 Pb\n0.007653 0.751133 0.323203 Pb\n0.764109 0.263683 0.318452 Pb\n0.264109 0.736317 0.181548 Pb\n0.235891 0.736317 0.681548 Pb\n0.735891 0.263683 0.818452 Pb\n0.652457 0.493055 0.000541 O\n0.152457 0.506945 0.499459 O\n0.347543 0.506945 0.999459 O\n0.847543 0.493055 0.500541 O\n0.681582 0.668927 0.267414 O\n0.181582 0.331073 0.232586 O\n0.318418 0.331073 0.732586 O\n0.818418 0.668927 0.767414 O\n0.741030 0.898598 0.031990 O\n0.241030 0.101402 0.468010 O\n0.258970 0.101402 0.968010 O\n0.758970 0.898598 0.531990 O\n0.581193 0.896707 0.073205 O\n0.081193 0.103293 0.426795 O\n0.418807 0.103293 0.926795 O\n0.918807 0.896707 0.573205 O\n0.017876 0.320280 0.104105 O\n0.517876 0.679720 0.395895 O\n0.982124 0.679720 0.895895 O\n0.482124 0.320280 0.604105 O\n0.903861 0.149478 0.907386 O\n0.403861 0.850522 0.592614 O\n0.096139 0.850522 0.092614 O\n0.596139 0.149478 0.407386 O\n0.902319 0.012816 0.184193 O\n0.402319 0.987184 0.315807 O\n0.097681 0.987184 0.815807 O\n0.597681 0.012816 0.684193 O\n0.862307 0.459706 0.116624 O\n0.362307 0.540294 0.383376 O\n0.137693 0.540294 0.883376 O\n0.637693 0.459706 0.616624 O\n",
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{
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"structure_string": "La12 Os4\n1.0\n0.000000 0.000000 6.618128\n7.491415 0.000000 0.000000\n0.000000 10.116645 0.000000\nLa Os\n12 4\ndirect\n0.326117 0.670254 0.070249 La\n0.173883 0.170254 0.429751 La\n0.673883 0.329746 0.570249 La\n0.826117 0.829746 0.929751 La\n0.673883 0.329746 0.929751 La\n0.826117 0.829746 0.570249 La\n0.326117 0.670254 0.429751 La\n0.173883 0.170254 0.070249 La\n0.848389 0.544521 0.250000 La\n0.651611 0.044521 0.250000 La\n0.151611 0.455479 0.750000 La\n0.348389 0.955479 0.750000 La\n0.052917 0.880982 0.250000 Os\n0.447083 0.380982 0.250000 Os\n0.947083 0.119018 0.750000 Os\n0.552917 0.619018 0.750000 Os\n",
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{
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{
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{
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{
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"id": "mp-1047521",
"created_at": "2022-09-04T14:39:19.400223Z",
"structure_string": "Bi6 As8 O32\n1.0\n5.600176 0.000000 0.000000\n0.000000 9.108317 0.000000\n0.000000 5.160401 15.758558\nBi As O\n6 8 32\ndirect\n0.463244 0.183826 0.623785 Bi\n0.536756 0.816174 0.376215 Bi\n0.963244 0.816174 0.876215 Bi\n0.036756 0.183826 0.123785 Bi\n0.000000 0.500000 0.500000 Bi\n0.500000 0.500000 0.000000 Bi\n0.027219 0.048968 0.358273 As\n0.452042 0.433602 0.389994 As\n0.952042 0.566398 0.110006 As\n0.047958 0.433602 0.889994 As\n0.972781 0.951032 0.641727 As\n0.547958 0.566398 0.610006 As\n0.472781 0.048968 0.858273 As\n0.527219 0.951032 0.141727 As\n0.474022 0.831201 0.244589 O\n0.824210 0.685464 0.012837 O\n0.367094 0.374786 0.309307 O\n0.424825 0.136602 0.138255 O\n0.632906 0.625214 0.690693 O\n0.025978 0.831201 0.744589 O\n0.867094 0.625214 0.190693 O\n0.754100 0.482255 0.895825 O\n0.621924 0.122178 0.923925 O\n0.525978 0.168799 0.755411 O\n0.075175 0.136602 0.638255 O\n0.245900 0.517745 0.104175 O\n0.297989 0.605258 0.395879 O\n0.378076 0.877822 0.076075 O\n0.665920 0.980642 0.621908 O\n0.165920 0.019358 0.878092 O\n0.797989 0.394742 0.104121 O\n0.132906 0.374786 0.809307 O\n0.121924 0.877822 0.576075 O\n0.254100 0.517745 0.604175 O\n0.834080 0.980642 0.121908 O\n0.334080 0.019358 0.378092 O\n0.175790 0.314536 0.987163 O\n0.324210 0.314536 0.487163 O\n0.702011 0.394742 0.604121 O\n0.974022 0.168799 0.255411 O\n0.575175 0.863398 0.861745 O\n0.878076 0.122178 0.423925 O\n0.675790 0.685464 0.512837 O\n0.745900 0.482255 0.395825 O\n0.202011 0.605258 0.895879 O\n0.924825 0.863398 0.361745 O\n",
"nsites": 46,
"nelements": 3,
"elements": [
"Bi",
"As",
"O"
],
"chemical_system": "As-Bi-O",
"density": 4.886155570272294,
"density_atomic": 0.05722707437912749,
"volume": 803.8153356443055,
"volume_molar": 10.52323716586229,
"formula_full": "Bi6 As8 O32",
"formula_reduced": "Bi3(AsO4)4",
"formula_anonymous": "A3B4C16",
"energy": -283.4709049,
"energy_per_atom": -6.1624109760869565,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -261.4869049,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.9819019,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.600000Z",
"spacegroup": 14
}
]
}