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{
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{
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{
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"structure_string": "Li8 H32 S8 N8 O40\n1.0\n6.814324 0.000000 0.000000\n0.000000 7.491966 0.000000\n0.000000 0.000000 18.428555\nLi H S N O\n8 32 8 8 40\ndirect\n0.912166 0.747540 0.762314 Li\n0.087834 0.752460 0.262314 Li\n0.587834 0.247540 0.237686 Li\n0.412166 0.252460 0.737686 Li\n0.087834 0.252460 0.237686 Li\n0.912166 0.247540 0.737686 Li\n0.412166 0.752460 0.762314 Li\n0.587834 0.747540 0.262314 Li\n0.825354 0.975733 0.903933 H\n0.174646 0.524267 0.403933 H\n0.674646 0.475733 0.096067 H\n0.325354 0.024267 0.596067 H\n0.174646 0.024267 0.096067 H\n0.825354 0.475733 0.596067 H\n0.325354 0.524267 0.903933 H\n0.674646 0.975733 0.403933 H\n0.658579 0.129514 0.933594 H\n0.341421 0.370486 0.433594 H\n0.841421 0.629514 0.066406 H\n0.158579 0.870486 0.566406 H\n0.341421 0.870486 0.066406 H\n0.658579 0.629514 0.566406 H\n0.158579 0.370486 0.933594 H\n0.841421 0.129514 0.433594 H\n0.772869 0.994898 0.995202 H\n0.227131 0.505102 0.495202 H\n0.727131 0.494898 0.004798 H\n0.272869 0.005102 0.504798 H\n0.227131 0.005102 0.004798 H\n0.772869 0.494898 0.504798 H\n0.272869 0.505102 0.995202 H\n0.727131 0.994898 0.495202 H\n0.481136 0.896401 0.898361 H\n0.518864 0.603599 0.398361 H\n0.018864 0.396401 0.101639 H\n0.981136 0.103599 0.601639 H\n0.518864 0.103599 0.101639 H\n0.481136 0.396401 0.601639 H\n0.981136 0.603599 0.898361 H\n0.018864 0.896401 0.398361 H\n0.658320 0.949768 0.655632 S\n0.341680 0.550232 0.155632 S\n0.841680 0.449768 0.344368 S\n0.158320 0.050232 0.844368 S\n0.341680 0.050232 0.344368 S\n0.658320 0.449768 0.844368 S\n0.158320 0.550232 0.655632 S\n0.841680 0.949768 0.155632 S\n0.715685 0.002092 0.942861 N\n0.284315 0.497908 0.442861 N\n0.784315 0.502092 0.057139 N\n0.215685 0.997908 0.557139 N\n0.284315 0.997908 0.057139 N\n0.715685 0.502092 0.557139 N\n0.215685 0.497908 0.942861 N\n0.784315 0.002092 0.442861 N\n0.838729 0.561101 0.834538 O\n0.161271 0.938899 0.334538 O\n0.661271 0.061101 0.165462 O\n0.338729 0.438899 0.665462 O\n0.161271 0.438899 0.165462 O\n0.838729 0.061101 0.665462 O\n0.338729 0.938899 0.834538 O\n0.661271 0.561101 0.334538 O\n0.979214 0.941530 0.830530 O\n0.020786 0.558470 0.330530 O\n0.520786 0.441530 0.169470 O\n0.479214 0.058470 0.669470 O\n0.020786 0.058470 0.169470 O\n0.979214 0.441530 0.669470 O\n0.479214 0.558470 0.830530 O\n0.520786 0.941530 0.330530 O\n0.664787 0.800003 0.709277 O\n0.335213 0.699997 0.209277 O\n0.835213 0.300003 0.290723 O\n0.164787 0.199997 0.790723 O\n0.335213 0.199997 0.290723 O\n0.664787 0.300003 0.790723 O\n0.164787 0.699997 0.709277 O\n0.835213 0.800003 0.209277 O\n0.650571 0.877914 0.580366 O\n0.349429 0.622086 0.080366 O\n0.849429 0.377914 0.419634 O\n0.150571 0.122086 0.919634 O\n0.349429 0.122086 0.419634 O\n0.650571 0.377914 0.919634 O\n0.150571 0.622086 0.580366 O\n0.849429 0.877914 0.080366 O\n0.571401 0.865724 0.940628 O\n0.428599 0.634276 0.440628 O\n0.928599 0.365724 0.059372 O\n0.071401 0.134276 0.559372 O\n0.428599 0.134276 0.059372 O\n0.571401 0.365724 0.559372 O\n0.071401 0.634276 0.940628 O\n0.928599 0.865724 0.440628 O\n",
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{
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"id": "mp-707459",
"created_at": "2022-09-04T14:42:23.116985Z",
"structure_string": "Na8 Zn4 P8 H40 O48\n1.0\n13.449960 0.000000 0.000000\n0.000000 9.050689 0.000000\n0.000000 4.531346 9.139162\nNa Zn P H O\n8 4 8 40 48\ndirect\n0.464738 0.835462 0.863442 Na\n0.964738 0.164538 0.636558 Na\n0.535262 0.164538 0.136558 Na\n0.035262 0.835462 0.363442 Na\n0.276201 0.680208 0.698061 Na\n0.776201 0.319792 0.801939 Na\n0.723799 0.319792 0.301939 Na\n0.223799 0.680208 0.198061 Na\n0.340425 0.403114 0.536771 Zn\n0.840425 0.596886 0.963229 Zn\n0.659575 0.596886 0.463229 Zn\n0.159575 0.403114 0.036771 Zn\n0.439151 0.742884 0.389754 P\n0.939151 0.257116 0.110246 P\n0.560849 0.257116 0.610246 P\n0.060849 0.742884 0.889754 P\n0.187963 0.269811 0.796636 P\n0.687963 0.730189 0.703364 P\n0.812037 0.730189 0.203364 P\n0.312037 0.269811 0.296636 P\n0.359632 0.990760 0.281279 H\n0.859632 0.009240 0.218721 H\n0.640368 0.009240 0.718721 H\n0.140368 0.990760 0.781279 H\n0.023280 0.282152 0.852965 H\n0.523280 0.717848 0.647035 H\n0.976720 0.717848 0.147035 H\n0.476720 0.282152 0.352965 H\n0.646400 0.745024 0.053484 H\n0.146400 0.254976 0.446516 H\n0.353600 0.254976 0.946516 H\n0.853600 0.745024 0.553484 H\n0.558022 0.730803 0.159917 H\n0.058022 0.269197 0.340083 H\n0.441978 0.269197 0.840083 H\n0.941978 0.730803 0.659917 H\n0.607964 0.056884 0.417565 H\n0.107964 0.943116 0.082435 H\n0.392036 0.943116 0.582435 H\n0.892036 0.056884 0.917565 H\n0.684033 0.955138 0.375457 H\n0.184033 0.044862 0.124543 H\n0.315967 0.044862 0.624543 H\n0.815967 0.955138 0.875457 H\n0.702160 0.035912 0.060118 H\n0.202160 0.964088 0.439882 H\n0.297840 0.964088 0.939882 H\n0.797840 0.035912 0.560118 H\n0.631776 0.087046 0.921902 H\n0.131776 0.912954 0.578098 H\n0.368224 0.912954 0.078098 H\n0.868224 0.087046 0.421902 H\n0.648783 0.462984 0.994108 H\n0.148783 0.537016 0.505892 H\n0.351217 0.537016 0.005892 H\n0.851217 0.462984 0.494108 H\n0.577928 0.515122 0.085864 H\n0.077928 0.484878 0.414136 H\n0.422072 0.484878 0.914136 H\n0.922072 0.515122 0.585864 H\n0.356340 0.628782 0.380989 O\n0.856340 0.371218 0.119011 O\n0.643660 0.371218 0.619011 O\n0.143660 0.628782 0.880989 O\n0.459293 0.301361 0.654935 O\n0.959293 0.698639 0.845065 O\n0.540707 0.698639 0.345065 O\n0.040707 0.301361 0.154935 O\n0.237147 0.421353 0.668995 O\n0.737147 0.578647 0.831005 O\n0.762853 0.578647 0.331005 O\n0.262853 0.421353 0.168995 O\n0.284854 0.267344 0.446096 O\n0.784854 0.732656 0.053904 O\n0.715146 0.732656 0.553904 O\n0.215146 0.267344 0.946096 O\n0.440652 0.747246 0.538037 O\n0.940652 0.252754 0.961963 O\n0.559348 0.252754 0.461963 O\n0.059348 0.747246 0.038037 O\n0.415160 0.923975 0.261064 O\n0.915160 0.076025 0.238936 O\n0.584840 0.076025 0.738936 O\n0.084840 0.923975 0.761064 O\n0.071640 0.295024 0.769330 O\n0.571640 0.704976 0.730670 O\n0.928360 0.704976 0.230670 O\n0.428360 0.295024 0.269330 O\n0.219256 0.107674 0.795561 O\n0.719256 0.892326 0.704439 O\n0.780744 0.892326 0.204439 O\n0.280744 0.107674 0.295561 O\n0.573142 0.737994 0.061903 O\n0.073142 0.262006 0.438097 O\n0.426858 0.262006 0.938097 O\n0.926858 0.737994 0.561903 O\n0.646503 0.059076 0.335903 O\n0.146503 0.940924 0.164097 O\n0.353497 0.940924 0.664097 O\n0.853497 0.059076 0.835903 O\n0.662170 0.128394 0.986791 O\n0.162170 0.871606 0.513209 O\n0.337830 0.871606 0.013209 O\n0.837830 0.128394 0.486791 O\n0.614769 0.418967 0.089454 O\n0.114769 0.581033 0.410546 O\n0.385231 0.581033 0.910546 O\n0.885231 0.418967 0.589454 O\n",
"nsites": 108,
"nelements": 5,
"elements": [
"Na",
"Zn",
"P",
"H",
"O"
],
"chemical_system": "H-Na-O-P-Zn",
"density": 2.2413202011714795,
"density_atomic": 0.0970766420036429,
"volume": 1112.5230309876931,
"volume_molar": 6.203491010509009,
"formula_full": "Na8 Zn4 P8 H40 O48",
"formula_reduced": "Na2ZnP2(H5O6)2",
"formula_anonymous": "AB2C2D10E12",
"energy": -630.45361353,
"energy_per_atom": -5.837533458611111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -597.47761353,
"band_gap": 4.4395,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:41.152000Z",
"spacegroup": 14
}
]
}