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{
"id": "mp-570322",
"created_at": "2022-09-04T14:42:54.073246Z",
"structure_string": "Yb2 In13 Pd6\n1.0\n2.219758 8.536947 0.000000\n-2.219758 8.536947 0.000000\n0.000000 6.501233 11.980296\nYb In Pd\n2 13 6\ndirect\n0.821634 0.821634 0.273559 Yb\n0.178366 0.178366 0.726441 Yb\n0.797696 0.797696 0.540097 In\n0.000884 0.000884 0.328302 In\n0.700672 0.700672 0.124246 In\n0.511172 0.511172 0.827567 In\n0.347207 0.347207 0.076307 In\n0.202304 0.202304 0.459903 In\n0.406874 0.406874 0.598808 In\n0.999116 0.999116 0.671698 In\n0.000000 0.000000 0.000000 In\n0.652793 0.652793 0.923693 In\n0.299328 0.299328 0.875754 In\n0.593126 0.593126 0.401192 In\n0.488828 0.488828 0.172433 In\n0.818158 0.818158 0.735779 Pd\n0.181842 0.181842 0.264221 Pd\n0.116141 0.116141 0.082366 Pd\n0.387070 0.387070 0.404083 Pd\n0.612930 0.612930 0.595917 Pd\n0.883859 0.883859 0.917634 Pd\n",
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"elements": [
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"spacegroup": 12
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{
"id": "mp-572284",
"created_at": "2022-09-04T14:42:54.075470Z",
"structure_string": "Sb4 Xe4 O4 F36\n1.0\n8.889668 0.000000 0.000000\n-2.383606 9.733566 0.000000\n-0.625629 -3.773797 9.763747\nSb Xe O F\n4 4 4 36\ndirect\n0.924021 0.755179 0.255451 Sb\n0.444991 0.777178 0.589836 Sb\n0.075979 0.244821 0.744549 Sb\n0.555009 0.222822 0.410164 Sb\n0.544901 0.220013 0.866757 Xe\n0.923340 0.793864 0.722817 Xe\n0.455099 0.779987 0.133243 Xe\n0.076660 0.206136 0.277183 Xe\n0.900986 0.145697 0.151075 O\n0.711156 0.203776 0.964907 O\n0.288844 0.796224 0.035093 O\n0.099014 0.854303 0.848925 O\n0.437015 0.013912 0.307750 F\n0.528814 0.643662 0.979827 F\n0.299396 0.250234 0.758095 F\n0.129441 0.453061 0.808421 F\n0.922091 0.759560 0.075814 F\n0.982619 0.615191 0.609787 F\n0.086953 0.231463 0.558921 F\n0.477719 0.814428 0.424489 F\n0.823877 0.936338 0.847613 F\n0.176123 0.063662 0.152387 F\n0.613559 0.933414 0.092011 F\n0.967184 0.972393 0.324292 F\n0.342922 0.576467 0.490010 F\n0.017381 0.384809 0.390213 F\n0.386441 0.066586 0.907989 F\n0.522281 0.185572 0.575511 F\n0.913047 0.768537 0.441079 F\n0.657078 0.423533 0.509990 F\n0.348267 0.260497 0.411676 F\n0.740970 0.159427 0.403778 F\n0.665186 0.408933 0.851168 F\n0.870559 0.546939 0.191579 F\n0.784374 0.650341 0.786630 F\n0.077909 0.240440 0.924186 F\n0.434675 0.751487 0.760561 F\n0.259030 0.840573 0.596222 F\n0.856529 0.221506 0.718181 F\n0.700604 0.749766 0.241905 F\n0.471186 0.356338 0.020173 F\n0.215626 0.349659 0.213370 F\n0.143471 0.778494 0.281819 F\n0.565325 0.248513 0.239439 F\n0.334814 0.591067 0.148832 F\n0.032816 0.027607 0.675708 F\n0.651733 0.739503 0.588324 F\n0.562985 0.986088 0.692250 F\n",
"nsites": 48,
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"elements": [
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"Xe",
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"F"
],
"chemical_system": "F-O-Sb-Xe",
"density": 3.4595950109005362,
"density_atomic": 0.05681554803502458,
"volume": 844.8391621675437,
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"formula_full": "Sb4 Xe4 O4 F36",
"formula_reduced": "SbXeOF9",
"formula_anonymous": "ABCD9",
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"updated_at": "2021-11-28T01:35:54.546000Z",
"spacegroup": 2
},
{
"id": "mp-27642",
"created_at": "2022-09-04T14:42:59.295043Z",
"structure_string": "Pa4 Br20\n1.0\n12.106460 0.000000 0.000000\n0.000000 9.252920 0.000000\n0.000000 9.162163 9.666213\nPa Br\n4 20\ndirect\n0.367853 0.796107 0.655145 Pa\n0.867853 0.203893 0.844855 Pa\n0.632147 0.203893 0.344855 Pa\n0.132147 0.796107 0.155145 Pa\n0.149321 0.822765 0.632689 Br\n0.649321 0.177235 0.867311 Br\n0.850679 0.177235 0.367311 Br\n0.350679 0.822765 0.132689 Br\n0.107327 0.169691 0.868216 Br\n0.607327 0.830309 0.631784 Br\n0.892673 0.830309 0.131784 Br\n0.392673 0.169691 0.368216 Br\n0.123177 0.452847 0.417731 Br\n0.623177 0.547153 0.082269 Br\n0.876823 0.547153 0.582269 Br\n0.376823 0.452847 0.917731 Br\n0.126376 0.002065 0.227647 Br\n0.626376 0.997935 0.272353 Br\n0.873624 0.997935 0.772353 Br\n0.373624 0.002065 0.727647 Br\n0.122039 0.607947 0.069181 Br\n0.622039 0.392053 0.430819 Br\n0.877961 0.392053 0.930819 Br\n0.377961 0.607947 0.569181 Br\n",
"nsites": 24,
"nelements": 2,
"elements": [
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"chemical_system": "Br-Pa",
"density": 3.867945348041627,
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"volume": 1082.8102035562401,
"volume_molar": 27.170147759083044,
"formula_full": "Pa4 Br20",
"formula_reduced": "PaBr5",
"formula_anonymous": "AB5",
"energy": -116.14711537,
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"updated_at": "2021-11-28T01:36:01.439000Z",
"spacegroup": 14
},
{
"id": "mp-208",
"created_at": "2022-09-04T14:42:59.299767Z",
"structure_string": "Ge4 Ir4\n1.0\n3.578637 0.000000 0.000000\n0.000000 5.628255 0.000000\n0.000000 0.000000 6.378454\nGe Ir\n4 4\ndirect\n0.750000 0.806696 0.576158 Ge\n0.250000 0.193304 0.423842 Ge\n0.750000 0.306696 0.923842 Ge\n0.250000 0.693304 0.076158 Ge\n0.750000 0.997066 0.208742 Ir\n0.250000 0.002934 0.791258 Ir\n0.750000 0.497066 0.291258 Ir\n0.250000 0.502934 0.708742 Ir\n",
"nsites": 8,
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"elements": [
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],
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"density": 13.693475932246066,
"density_atomic": 0.06227061364144111,
"volume": 128.47151380367958,
"volume_molar": 9.67091924720052,
"formula_full": "Ge4 Ir4",
"formula_reduced": "GeIr",
"formula_anonymous": "AB",
"energy": -56.47042454,
"energy_per_atom": -7.0588030675,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:58.185000Z",
"spacegroup": 62
},
{
"id": "mp-570287",
"created_at": "2022-09-04T14:42:54.670095Z",
"structure_string": "Ta10 Si6\n1.0\n-5.004676 5.004676 2.563534\n5.004676 -5.004676 2.563534\n5.004676 5.004676 -2.563534\nTa Si\n10 6\ndirect\n0.279832 0.575006 0.854838 Ta\n0.250000 0.750000 0.500000 Ta\n0.220168 0.075006 0.295173 Ta\n0.779832 0.924994 0.704827 Ta\n0.750000 0.250000 0.500000 Ta\n0.575006 0.720168 0.295173 Ta\n0.720168 0.424994 0.145162 Ta\n0.075006 0.779832 0.854838 Ta\n0.424994 0.279832 0.704827 Ta\n0.924994 0.220168 0.145162 Ta\n0.665573 0.165573 0.831146 Si\n0.750000 0.750000 0.000000 Si\n0.834427 0.665573 0.500000 Si\n0.334427 0.834427 0.168854 Si\n0.250000 0.250000 0.000000 Si\n0.165573 0.334427 0.500000 Si\n",
"nsites": 16,
"nelements": 2,
"elements": [
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],
"chemical_system": "Si-Ta",
"density": 12.788587452501432,
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"volume": 256.8331076057976,
"volume_molar": 9.666782036439622,
"formula_full": "Ta10 Si6",
"formula_reduced": "Ta5Si3",
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"energy": -159.78616747,
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"spacegroup": 140
},
{
"id": "mp-1205369",
"created_at": "2022-09-04T14:42:59.313584Z",
"structure_string": "Y3 Pd3 Pb3\n1.0\n3.939750 -6.823847 0.000000\n3.939750 6.823847 0.000000\n0.000000 0.000000 3.875581\nY Pd Pb\n3 3 3\ndirect\n0.398335 0.000000 0.500000 Y\n0.000000 0.398335 0.500000 Y\n0.601665 0.601665 0.500000 Y\n0.000000 0.000000 0.500000 Pd\n0.333333 0.666667 0.000000 Pd\n0.666667 0.333333 0.000000 Pd\n0.733255 0.000000 0.000000 Pb\n0.000000 0.733255 0.000000 Pb\n0.266745 0.266745 0.000000 Pb\n",
"nsites": 9,
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"elements": [
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"Pb"
],
"chemical_system": "Pb-Pd-Y",
"density": 9.622753683799607,
"density_atomic": 0.043189457672849506,
"volume": 208.3841864413531,
"volume_molar": 13.943543365643464,
"formula_full": "Y3 Pd3 Pb3",
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"formula_anonymous": "ABC",
"energy": -52.68458745,
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"spacegroup": 189
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{
"id": "mp-17361",
"created_at": "2022-09-04T14:42:59.324441Z",
"structure_string": "Cs8 W4 S16\n1.0\n7.395105 0.000000 0.000000\n0.000000 10.395690 0.000000\n0.000000 0.000000 13.206402\nCs W S\n8 4 16\ndirect\n0.250000 0.846836 0.101066 Cs\n0.750000 0.153164 0.898934 Cs\n0.250000 0.346836 0.398934 Cs\n0.750000 0.653164 0.601066 Cs\n0.250000 0.534025 0.829437 Cs\n0.750000 0.465975 0.170563 Cs\n0.250000 0.034025 0.670563 Cs\n0.750000 0.965975 0.329437 Cs\n0.250000 0.754155 0.424370 W\n0.750000 0.245845 0.575630 W\n0.250000 0.254155 0.075630 W\n0.750000 0.745845 0.924370 W\n0.506903 0.332204 0.644507 S\n0.006903 0.667796 0.355493 S\n0.993097 0.832204 0.855493 S\n0.493097 0.167796 0.144507 S\n0.493097 0.667796 0.355493 S\n0.993097 0.332204 0.644507 S\n0.006903 0.167796 0.144507 S\n0.506903 0.832204 0.855493 S\n0.250000 0.964194 0.397372 S\n0.750000 0.035806 0.602628 S\n0.250000 0.464194 0.102628 S\n0.750000 0.535806 0.897372 S\n0.750000 0.787143 0.088610 S\n0.250000 0.212857 0.911390 S\n0.750000 0.287143 0.411390 S\n0.250000 0.712857 0.588610 S\n",
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"volume": 1015.2714600430019,
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"formula_full": "Cs8 W4 S16",
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"energy": -162.12615467,
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"spacegroup": 62
},
{
"id": "mp-4088",
"created_at": "2022-09-04T14:42:53.508733Z",
"structure_string": "La1 Fe2 Si2\n1.0\n-2.029412 2.029412 4.966254\n2.029412 -2.029412 4.966254\n2.029412 2.029412 -4.966254\nLa Fe Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 La\n0.250000 0.750000 0.500000 Fe\n0.750000 0.250000 0.500000 Fe\n0.644380 0.644380 0.000000 Si\n0.355620 0.355620 0.000000 Si\n",
"nsites": 5,
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"elements": [
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],
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"density": 6.226265258655414,
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"volume": 81.81432794721363,
"volume_molar": 9.853947981658445,
"formula_full": "La1 Fe2 Si2",
"formula_reduced": "La(FeSi)2",
"formula_anonymous": "AB2C2",
"energy": -35.647062909999995,
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"updated_at": "2021-11-28T01:35:50.973000Z",
"spacegroup": 139
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{
"id": "mp-5073",
"created_at": "2022-09-04T14:42:54.096550Z",
"structure_string": "Rb9 N9 O27\n1.0\n5.371024 -9.302887 0.000000\n5.371024 9.302887 0.000000\n0.000000 0.000000 7.534908\nRb N O\n9 9 27\ndirect\n0.448332 0.218208 0.288988 Rb\n0.769877 0.551668 0.955655 Rb\n0.781792 0.230123 0.622321 Rb\n0.091120 0.873207 0.667691 Rb\n0.782087 0.908880 0.334357 Rb\n0.126793 0.217913 0.001024 Rb\n0.112454 0.551760 0.302877 Rb\n0.439306 0.887546 0.969544 Rb\n0.448240 0.560694 0.636211 Rb\n0.457169 0.236273 0.761509 N\n0.779103 0.542831 0.428176 N\n0.763727 0.220897 0.094843 N\n0.112770 0.904400 0.193764 N\n0.791630 0.887230 0.860431 N\n0.095600 0.208370 0.527097 N\n0.126937 0.537458 0.830945 N\n0.410522 0.873063 0.497612 N\n0.462542 0.589478 0.164278 N\n0.725594 0.144829 0.233599 O\n0.855171 0.580764 0.566933 O\n0.419236 0.274406 0.900266 O\n0.894855 0.297708 0.053132 O\n0.702292 0.597147 0.386465 O\n0.402853 0.105145 0.719799 O\n0.667393 0.220334 0.994434 O\n0.779666 0.447059 0.327768 O\n0.552941 0.332607 0.661101 O\n0.462763 0.689627 0.256577 O\n0.310373 0.773136 0.589911 O\n0.226864 0.537237 0.923244 O\n0.386115 0.460554 0.213893 O\n0.539446 0.925561 0.547227 O\n0.074439 0.613885 0.880560 O\n0.538927 0.622087 0.025580 O\n0.377913 0.916840 0.358913 O\n0.083160 0.461073 0.692246 O\n0.998581 0.113034 0.627317 O\n0.886966 0.885547 0.960651 O\n0.114453 0.001419 0.293984 O\n0.226421 0.258006 0.565382 O\n0.741994 0.968415 0.898715 O\n0.031585 0.773579 0.232049 O\n0.057669 0.250562 0.391310 O\n0.749438 0.807107 0.724644 O\n0.192893 0.942331 0.057977 O\n",
"nsites": 45,
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"volume": 752.9788684991605,
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"formula_full": "Rb9 N9 O27",
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{
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{
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{
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]
}