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{
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{
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{
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"structure_string": "Rb4 Yb4 S8 O36\n1.0\n8.863535 0.000000 0.000000\n0.000000 10.234711 0.000000\n0.000000 4.960772 9.114792\nRb Yb S O\n4 4 8 36\ndirect\n0.179167 0.320064 0.217489 Rb\n0.679167 0.179936 0.782511 Rb\n0.820833 0.679936 0.782511 Rb\n0.320833 0.820064 0.217489 Rb\n0.613348 0.480774 0.241983 Yb\n0.113348 0.019226 0.758017 Yb\n0.386652 0.519226 0.758017 Yb\n0.886652 0.980774 0.241983 Yb\n0.626712 0.311259 0.068165 S\n0.126712 0.188741 0.931835 S\n0.373288 0.688741 0.931835 S\n0.873288 0.811259 0.068165 S\n0.812035 0.124800 0.476596 S\n0.312035 0.375200 0.523404 S\n0.187965 0.875200 0.523404 S\n0.687965 0.624800 0.476596 S\n0.502216 0.303803 0.166537 O\n0.002216 0.196197 0.833463 O\n0.497784 0.696197 0.833463 O\n0.997784 0.803803 0.166537 O\n0.571086 0.359419 0.916775 O\n0.071086 0.140581 0.083225 O\n0.428914 0.640581 0.083225 O\n0.928914 0.859419 0.916775 O\n0.695185 0.158994 0.120010 O\n0.195185 0.341006 0.879990 O\n0.304815 0.841006 0.879990 O\n0.804815 0.658994 0.120010 O\n0.741455 0.416357 0.068888 O\n0.241455 0.083643 0.931112 O\n0.258545 0.583643 0.931112 O\n0.758545 0.916357 0.068888 O\n0.895142 0.108741 0.606372 O\n0.395142 0.391259 0.393628 O\n0.104858 0.891259 0.393628 O\n0.604858 0.608741 0.606372 O\n0.712417 0.260448 0.422314 O\n0.212417 0.239552 0.577686 O\n0.287583 0.739552 0.577686 O\n0.787583 0.760448 0.422314 O\n0.911870 0.134703 0.359022 O\n0.411870 0.365297 0.640978 O\n0.088130 0.865297 0.640978 O\n0.588130 0.634703 0.359022 O\n0.707006 0.993734 0.525537 O\n0.207006 0.506266 0.474463 O\n0.292994 0.006266 0.474463 O\n0.792994 0.493734 0.525537 O\n0.878475 0.458520 0.345629 O\n0.378475 0.041480 0.654371 O\n0.121525 0.541480 0.654371 O\n0.621525 0.958520 0.345629 O\n",
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{
"id": "mp-1190820",
"created_at": "2022-09-04T14:42:00.230045Z",
"structure_string": "Ba8 Fe4 Ge8 O28\n1.0\n8.610893 -0.000034 -0.000017\n-0.000034 8.610892 0.000020\n-0.000026 0.000028 11.151817\nBa Fe Ge O\n8 4 8 28\ndirect\n0.333761 0.166238 0.495978 Ba\n0.333759 0.166237 0.995976 Ba\n0.166245 0.666239 0.004024 Ba\n0.166242 0.666240 0.504023 Ba\n0.666243 0.833756 0.495976 Ba\n0.666241 0.833756 0.995979 Ba\n0.833761 0.333754 0.004022 Ba\n0.833757 0.333756 0.504024 Ba\n0.499985 0.499943 0.749987 Fe\n0.999948 0.999963 0.250001 Fe\n0.500025 0.500137 0.250002 Fe\n0.999999 0.000065 0.750014 Fe\n0.138805 0.361196 0.268504 Ge\n0.138805 0.361191 0.768504 Ge\n0.361196 0.861191 0.231495 Ge\n0.361196 0.861193 0.731495 Ge\n0.861194 0.638804 0.268504 Ge\n0.861198 0.638803 0.768504 Ge\n0.638806 0.138802 0.231495 Ge\n0.638807 0.138803 0.731495 Ge\n0.000001 0.499998 0.330862 O\n0.000001 0.499998 0.830862 O\n0.499999 0.000001 0.169142 O\n0.500001 0.999996 0.669142 O\n0.136176 0.363823 0.112075 O\n0.136175 0.363823 0.612074 O\n0.363825 0.863822 0.387927 O\n0.363825 0.863822 0.887925 O\n0.863827 0.636172 0.112073 O\n0.863826 0.636173 0.612075 O\n0.636177 0.136175 0.387925 O\n0.636177 0.136173 0.887926 O\n0.312330 0.421037 0.341964 O\n0.312331 0.421049 0.841961 O\n0.187675 0.921058 0.158034 O\n0.187680 0.921059 0.658038 O\n0.687666 0.578953 0.341958 O\n0.687673 0.578949 0.841963 O\n0.812328 0.078940 0.158037 O\n0.812325 0.078933 0.658040 O\n0.578934 0.312313 0.158031 O\n0.578939 0.312325 0.658038 O\n0.921055 0.812328 0.341960 O\n0.921046 0.812326 0.841964 O\n0.421069 0.687673 0.158044 O\n0.421061 0.687673 0.658034 O\n0.078952 0.187672 0.341964 O\n0.078953 0.187666 0.841959 O\n",
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{
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"structure_string": "K8 Ga8 S16\n1.0\n5.286601 5.288644 0.000000\n-5.286601 5.288644 0.000000\n0.000000 2.647586 14.787491\nK Ga S\n8 8 16\ndirect\n0.653531 0.777034 0.888988 K\n0.222966 0.346469 0.611012 K\n0.151709 0.774468 0.891136 K\n0.774468 0.151709 0.391136 K\n0.225532 0.848291 0.608864 K\n0.848291 0.225532 0.108864 K\n0.777034 0.653531 0.388988 K\n0.346469 0.222966 0.111012 K\n0.912117 0.289209 0.836327 Ga\n0.289209 0.912117 0.336327 Ga\n0.290326 0.417544 0.336724 Ga\n0.417544 0.290326 0.836724 Ga\n0.709674 0.582456 0.663276 Ga\n0.582456 0.709674 0.163276 Ga\n0.087883 0.710791 0.163673 Ga\n0.710791 0.087883 0.663673 Ga\n0.432051 0.055508 0.750554 S\n0.055508 0.432051 0.250554 S\n0.642043 0.265033 0.931304 S\n0.265033 0.642043 0.431304 S\n0.944492 0.567949 0.749446 S\n0.567949 0.944492 0.249446 S\n0.267874 0.141095 0.427716 S\n0.141095 0.267874 0.927716 S\n0.568034 0.431966 0.250000 S\n0.431966 0.568034 0.750000 S\n0.734967 0.357957 0.568696 S\n0.943214 0.056786 0.750000 S\n0.858905 0.732126 0.072284 S\n0.732126 0.858905 0.572284 S\n0.056786 0.943214 0.250000 S\n0.357957 0.734967 0.068696 S\n",
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{
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"structure_string": "Ba10 Mg1 As6 Cl2 O24\n1.0\n11.043774 -0.282872 0.000000\n-5.771266 9.725564 0.000000\n0.000000 0.000000 7.817855\nBa Mg As Cl O\n10 1 6 2 24\ndirect\n0.665407 0.337859 0.498965 Ba\n0.350693 0.637531 0.483442 Ba\n0.994821 0.260014 0.250000 Ba\n0.350693 0.637531 0.016558 Ba\n0.760022 0.744661 0.250000 Ba\n0.256643 0.987076 0.250000 Ba\n0.700285 0.971601 0.750000 Ba\n0.952620 0.751278 0.750000 Ba\n0.665407 0.337859 0.001035 Ba\n0.238286 0.234908 0.750000 Ba\n0.258178 0.787494 0.750000 Mg\n0.978646 0.601782 0.250000 As\n0.595452 0.612618 0.750000 As\n0.431844 0.043038 0.750000 As\n0.401119 0.351976 0.250000 As\n0.023929 0.420647 0.750000 As\n0.627417 0.030247 0.250000 As\n0.990769 0.002157 0.000890 Cl\n0.990769 0.002157 0.499110 Cl\n0.648606 0.718986 0.928680 O\n0.319022 0.446174 0.250000 O\n0.356119 0.247990 0.427680 O\n0.412888 0.503744 0.750000 O\n0.091565 0.385155 0.571995 O\n0.685703 0.526035 0.750000 O\n0.840928 0.336172 0.750000 O\n0.092008 0.601304 0.750000 O\n0.586877 0.464018 0.250000 O\n0.736463 0.090285 0.071477 O\n0.091565 0.385155 0.928005 O\n0.880071 0.420528 0.250000 O\n0.428605 0.782326 0.750000 O\n0.923366 0.656532 0.075472 O\n0.923366 0.656532 0.424528 O\n0.460470 0.210863 0.750000 O\n0.356119 0.247990 0.072320 O\n0.736463 0.090285 0.428523 O\n0.159920 0.669803 0.250000 O\n0.297066 0.939353 0.915183 O\n0.520494 0.849493 0.250000 O\n0.297066 0.939353 0.584817 O\n0.648606 0.718986 0.571320 O\n0.536145 0.116755 0.250000 O\n",
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{
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"id": "mp-1207840",
"created_at": "2022-09-04T14:46:11.397670Z",
"structure_string": "Y16 Si8 N4 O32\n1.0\n10.480621 0.000000 0.000000\n0.000000 7.707057 0.000000\n0.000000 3.638151 10.238371\nY Si N O\n16 8 4 32\ndirect\n0.878448 0.659130 0.422393 Y\n0.121552 0.340870 0.577607 Y\n0.378448 0.340870 0.077607 Y\n0.621552 0.659130 0.922393 Y\n0.380915 0.831352 0.066813 Y\n0.619085 0.168648 0.933187 Y\n0.880915 0.168648 0.433187 Y\n0.119085 0.831352 0.566813 Y\n0.603889 0.982448 0.280547 Y\n0.396111 0.017552 0.719453 Y\n0.103889 0.017552 0.219453 Y\n0.896111 0.982448 0.780547 Y\n0.582515 0.476318 0.312450 Y\n0.417485 0.523682 0.687550 Y\n0.082515 0.523682 0.187550 Y\n0.917485 0.476318 0.812450 Y\n0.817171 0.850671 0.120805 Si\n0.182829 0.149329 0.879195 Si\n0.317171 0.149329 0.379195 Si\n0.682829 0.850671 0.620805 Si\n0.812561 0.265446 0.131737 Si\n0.187439 0.734554 0.868263 Si\n0.312561 0.734554 0.368263 Si\n0.687439 0.265446 0.631737 Si\n0.266931 0.936733 0.387010 N\n0.733069 0.063267 0.612990 N\n0.766931 0.063267 0.112990 N\n0.233069 0.936733 0.887010 N\n0.966222 0.800248 0.172840 O\n0.033778 0.199752 0.827160 O\n0.466222 0.199752 0.327160 O\n0.533778 0.800248 0.672840 O\n0.976638 0.930454 0.396553 O\n0.023362 0.069546 0.603447 O\n0.476638 0.069546 0.103447 O\n0.523362 0.930454 0.896553 O\n0.461686 0.732933 0.319287 O\n0.538314 0.267067 0.680713 O\n0.961686 0.267067 0.180713 O\n0.038314 0.732933 0.819287 O\n0.500177 0.570200 0.109891 O\n0.499823 0.429800 0.890109 O\n0.000177 0.429800 0.390109 O\n0.999823 0.570200 0.609891 O\n0.725611 0.273727 0.259633 O\n0.274389 0.726273 0.740367 O\n0.225611 0.726273 0.240367 O\n0.774389 0.273727 0.759633 O\n0.711589 0.833073 0.476780 O\n0.288411 0.166927 0.523220 O\n0.211589 0.166927 0.023220 O\n0.788411 0.833073 0.976780 O\n0.726260 0.422549 0.491351 O\n0.273740 0.577451 0.508649 O\n0.226260 0.577451 0.008649 O\n0.773740 0.422549 0.991351 O\n0.728074 0.715314 0.243123 O\n0.271926 0.284686 0.756877 O\n0.228074 0.284686 0.256877 O\n0.771926 0.715314 0.743123 O\n",
"nsites": 60,
"nelements": 4,
"elements": [
"Y",
"Si",
"N",
"O"
],
"chemical_system": "N-O-Si-Y",
"density": 4.447876177906003,
"density_atomic": 0.07255123346523983,
"volume": 827.0017907930776,
"volume_molar": 8.300535321546642,
"formula_full": "Y16 Si8 N4 O32",
"formula_reduced": "Y4Si2NO8",
"formula_anonymous": "AB2C4D8",
"energy": -540.86132062,
"energy_per_atom": -9.014355343666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -518.87732062,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.7112453,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:21.699000Z",
"spacegroup": 14
}
]
}