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{
"id": "mp-15380",
"created_at": "2022-09-04T14:41:26.862477Z",
"structure_string": "Sb36 Se16 F156\n1.0\n13.739167 0.000000 0.000000\n0.000000 15.970288 -0.618092\n0.000000 0.018832 17.443680\nF Se Sb\n156 16 36\ndirect\n0.478813 0.932883 0.969387 F\n0.978813 0.067117 0.530613 F\n0.521187 0.067117 0.030613 F\n0.021187 0.932883 0.469387 F\n0.671385 0.991386 0.949386 F\n0.171385 0.008614 0.550614 F\n0.328615 0.008614 0.050614 F\n0.828615 0.991386 0.449386 F\n0.517931 0.565532 0.969859 F\n0.017931 0.434468 0.530141 F\n0.482069 0.434468 0.030141 F\n0.982069 0.565532 0.469859 F\n0.321866 0.505618 0.966079 F\n0.821866 0.494382 0.533921 F\n0.678134 0.494382 0.033921 F\n0.178134 0.505618 0.466079 F\n0.564156 0.909872 0.832937 F\n0.064156 0.090128 0.667063 F\n0.435844 0.090128 0.167063 F\n0.935844 0.909872 0.332937 F\n0.555936 0.823842 0.693328 F\n0.055936 0.176158 0.806672 F\n0.444064 0.176158 0.306672 F\n0.944064 0.823842 0.193328 F\n0.490651 0.748734 0.822713 F\n0.990651 0.251266 0.677287 F\n0.509349 0.251266 0.177287 F\n0.009349 0.748734 0.322713 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F\n0.249270 0.240900 0.347128 F\n0.326023 0.230414 0.058415 F\n0.826023 0.769586 0.441585 F\n0.673977 0.769586 0.941585 F\n0.173977 0.230414 0.558415 F\n0.990335 0.827785 0.901177 F\n0.490335 0.172215 0.598823 F\n0.009665 0.172215 0.098823 F\n0.509665 0.827785 0.401177 F\n0.966002 0.684811 0.720970 F\n0.466002 0.315189 0.779030 F\n0.033998 0.315189 0.279030 F\n0.533998 0.684811 0.220970 F\n0.113944 0.731746 0.817308 F\n0.613944 0.268254 0.682692 F\n0.886056 0.268254 0.182692 F\n0.386056 0.731746 0.317308 F\n0.840205 0.779627 0.810275 F\n0.340205 0.220373 0.689725 F\n0.159795 0.220373 0.189725 F\n0.659795 0.779627 0.310275 F\n0.950011 0.663728 0.873836 F\n0.450011 0.336272 0.626164 F\n0.049989 0.336272 0.126164 F\n0.549989 0.663728 0.373836 F\n0.000763 0.851840 0.746986 F\n0.500763 0.148160 0.753014 F\n0.999237 0.148160 0.253014 F\n0.499237 0.851840 0.246986 F\n0.613569 0.987866 0.473511 Se\n0.113569 0.012134 0.026489 Se\n0.386431 0.012134 0.526489 Se\n0.886431 0.987866 0.973511 Se\n0.515537 0.930519 0.565574 Se\n0.015537 0.069481 0.934426 Se\n0.484463 0.069481 0.434426 Se\n0.984463 0.930519 0.065574 Se\n0.595515 0.514263 0.445106 Se\n0.095515 0.485737 0.054894 Se\n0.404485 0.485737 0.554894 Se\n0.904485 0.514263 0.945106 Se\n0.467764 0.596968 0.489268 Se\n0.967764 0.403032 0.010732 Se\n0.532236 0.403032 0.510732 Se\n0.032236 0.596968 0.989268 Se\n0.548409 0.030831 0.910898 Sb\n0.048409 0.969169 0.589102 Sb\n0.451591 0.969169 0.089102 Sb\n0.951591 0.030831 0.410898 Sb\n0.437751 0.465012 0.915855 Sb\n0.937751 0.534988 0.584145 Sb\n0.562249 0.534988 0.084145 Sb\n0.062249 0.465012 0.415855 Sb\n0.623801 0.802787 0.787468 Sb\n0.123801 0.197213 0.712532 Sb\n0.376199 0.197213 0.212532 Sb\n0.876199 0.802787 0.287468 Sb\n0.352372 0.688002 0.793628 Sb\n0.852372 0.311998 0.706372 Sb\n0.647628 0.311998 0.206372 Sb\n0.147628 0.688002 0.293628 Sb\n0.186473 0.467297 0.755480 Sb\n0.686473 0.532703 0.744520 Sb\n0.813527 0.532703 0.244520 Sb\n0.313527 0.467297 0.255480 Sb\n0.774652 0.031163 0.731496 Sb\n0.274652 0.968837 0.768504 Sb\n0.225348 0.968837 0.268504 Sb\n0.725348 0.031163 0.231496 Sb\n0.709393 0.267114 0.939422 Sb\n0.209393 0.732886 0.560578 Sb\n0.290607 0.732886 0.060578 Sb\n0.790607 0.267114 0.439422 Sb\n0.287097 0.235157 0.952535 Sb\n0.787097 0.764843 0.547465 Sb\n0.712903 0.764843 0.047465 Sb\n0.212903 0.235157 0.452535 Sb\n0.978113 0.758256 0.809343 Sb\n0.478113 0.241744 0.690657 Sb\n0.021887 0.241744 0.190657 Sb\n0.521887 0.758256 0.309343 Sb\n",
"nsites": 208,
"nelements": 3,
"elements": [
"F",
"Se",
"Sb"
],
"chemical_system": "F-Sb-Se",
"density": 3.735481531083782,
"density_atomic": 0.05434178848519922,
"volume": 3827.6252180520673,
"volume_molar": 11.08197011520925,
"formula_full": "Sb36 Se16 F156",
"formula_reduced": "Sb9Se4F39",
"formula_anonymous": "A4B9C39",
"energy": -1024.93168621,
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"energy_uncorrected": -945.3076862100002,
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"total_magnetization": 9.1e-06,
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"updated_at": "2021-11-28T01:35:21.841000Z",
"spacegroup": 14
},
{
"id": "mp-631296",
"created_at": "2022-09-04T14:41:24.208571Z",
"structure_string": "K1 Hf1 Ni1\n1.0\n0.000000 3.246273 3.246273\n3.246273 0.000000 3.246273\n3.246273 3.246273 0.000000\nK Hf Ni\n1 1 1\ndirect\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Hf\n0.000000 0.000000 0.000000 Ni\n",
"nsites": 3,
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"elements": [
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"Hf",
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],
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"density": 6.705267410456573,
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"volume": 68.4203221367755,
"volume_molar": 13.734560358406869,
"formula_full": "K1 Hf1 Ni1",
"formula_reduced": "KHfNi",
"formula_anonymous": "ABC",
"energy": -10.8893385,
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"updated_at": "2021-11-28T01:35:13.100000Z",
"spacegroup": 216
},
{
"id": "mp-614481",
"created_at": "2022-09-04T14:41:26.926594Z",
"structure_string": "Gd1 Bi1\n1.0\n0.000000 3.198360 3.198360\n3.198360 0.000000 3.198360\n3.198360 3.198360 0.000000\nGd Bi\n1 1\ndirect\n0.500000 0.500000 0.500000 Gd\n0.000000 0.000000 0.000000 Bi\n",
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"elements": [
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],
"chemical_system": "Bi-Gd",
"density": 9.293760083951774,
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"volume": 65.43529003149811,
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"formula_full": "Gd1 Bi1",
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"energy": -19.77627088,
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"updated_at": "2021-11-28T01:35:29.320000Z",
"spacegroup": 225
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{
"id": "mp-600061",
"created_at": "2022-09-04T14:41:24.212399Z",
"structure_string": "Si24 O48\n1.0\n7.650419 0.000000 0.000000\n0.000000 9.133545 0.000000\n0.000000 0.000000 20.005968\nSi O\n24 48\ndirect\n0.202781 0.289749 0.054142 Si\n0.797219 0.710251 0.554142 Si\n0.202781 0.710251 0.945858 Si\n0.797219 0.289749 0.445858 Si\n0.797219 0.710251 0.945858 Si\n0.202781 0.289749 0.445858 Si\n0.797219 0.289749 0.054142 Si\n0.202781 0.710251 0.554142 Si\n0.202855 0.617978 0.096226 Si\n0.797145 0.382022 0.596226 Si\n0.202855 0.382022 0.903774 Si\n0.797145 0.617978 0.403774 Si\n0.797145 0.382022 0.903774 Si\n0.202855 0.617978 0.403774 Si\n0.797145 0.617978 0.096226 Si\n0.202855 0.382022 0.596226 Si\n0.500000 0.065262 0.075200 Si\n0.500000 0.934738 0.575200 Si\n0.500000 0.934738 0.924800 Si\n0.500000 0.065262 0.424800 Si\n0.500000 0.216750 0.671097 Si\n0.500000 0.783250 0.171097 Si\n0.500000 0.783250 0.328903 Si\n0.500000 0.216750 0.828903 Si\n0.261633 0.317500 0.976612 O\n0.738367 0.682500 0.476612 O\n0.261633 0.682500 0.023388 O\n0.738367 0.317500 0.523388 O\n0.738367 0.682500 0.023388 O\n0.261633 0.317500 0.523388 O\n0.738367 0.317500 0.976612 O\n0.261633 0.682500 0.476612 O\n0.000000 0.235426 0.056721 O\n0.000000 0.764574 0.556721 O\n0.000000 0.764574 0.943279 O\n0.000000 0.235426 0.443279 O\n0.225549 0.440528 0.096815 O\n0.774451 0.559472 0.596815 O\n0.225549 0.559472 0.903185 O\n0.774451 0.440528 0.403185 O\n0.774451 0.559472 0.903185 O\n0.225549 0.440528 0.403185 O\n0.774451 0.440528 0.096815 O\n0.225549 0.559472 0.596815 O\n0.325261 0.164185 0.086603 O\n0.674739 0.835815 0.586603 O\n0.325261 0.835815 0.913397 O\n0.674739 0.164185 0.413397 O\n0.674739 0.835815 0.913397 O\n0.325261 0.164185 0.413397 O\n0.674739 0.164185 0.086603 O\n0.325261 0.835815 0.586603 O\n0.325688 0.688345 0.153537 O\n0.674312 0.311655 0.653537 O\n0.325688 0.311655 0.846463 O\n0.674312 0.688345 0.346463 O\n0.674312 0.311655 0.846463 O\n0.325688 0.688345 0.346463 O\n0.674312 0.688345 0.153537 O\n0.325688 0.311655 0.653537 O\n0.000000 0.660814 0.111316 O\n0.000000 0.339186 0.611316 O\n0.000000 0.339186 0.888684 O\n0.000000 0.660814 0.388684 O\n0.500000 0.000000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.935529 0.129800 O\n0.500000 0.064471 0.629800 O\n0.500000 0.064471 0.870200 O\n0.500000 0.935529 0.370200 O\n0.500000 0.179144 0.750000 O\n0.500000 0.820856 0.250000 O\n",
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"elements": [
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"O"
],
"chemical_system": "O-Si",
"density": 1.712920397789102,
"density_atomic": 0.05150487440009768,
"volume": 1397.9259407700536,
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"formula_full": "Si24 O48",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
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"updated_at": "2021-11-28T01:35:20.130000Z",
"spacegroup": 51
},
{
"id": "mp-1101532",
"created_at": "2022-09-04T14:41:26.876176Z",
"structure_string": "Li2 Cr4 P6 O24\n1.0\n4.268742 7.390252 0.000000\n-4.268742 7.390252 0.000000\n0.000000 4.881968 6.977723\nLi Cr P O\n2 4 6 24\ndirect\n0.468178 0.006674 0.491960 Li\n0.006674 0.468178 0.991960 Li\n0.640484 0.140058 0.072967 Cr\n0.140058 0.640484 0.572967 Cr\n0.359698 0.855850 0.916967 Cr\n0.855850 0.359698 0.416967 Cr\n0.246941 0.459804 0.246162 P\n0.748403 0.536358 0.748717 P\n0.037806 0.961826 0.740647 P\n0.459804 0.246940 0.746162 P\n0.536358 0.748403 0.248717 P\n0.961826 0.037806 0.240647 P\n0.555041 0.914478 0.258043 O\n0.494723 0.192837 0.931440 O\n0.801596 0.500444 0.566818 O\n0.874153 0.994326 0.922749 O\n0.123191 0.003258 0.054733 O\n0.003258 0.123191 0.554733 O\n0.500444 0.801596 0.066818 O\n0.079487 0.439970 0.239840 O\n0.376009 0.689878 0.433151 O\n0.233157 0.942606 0.728512 O\n0.994326 0.874153 0.422749 O\n0.298401 0.623828 0.062818 O\n0.730833 0.579578 0.241016 O\n0.623828 0.298401 0.562818 O\n0.942606 0.233157 0.228512 O\n0.192837 0.494723 0.431440 O\n0.914478 0.555041 0.758043 O\n0.059627 0.766162 0.746661 O\n0.579578 0.730833 0.741016 O\n0.265157 0.412525 0.758407 O\n0.439970 0.079487 0.739840 O\n0.689878 0.376009 0.933151 O\n0.766162 0.059627 0.246661 O\n0.412525 0.265157 0.258407 O\n",
"nsites": 36,
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"elements": [
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"formula_full": "Li2 Cr4 P6 O24",
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},
{
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