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{
"id": "mp-1181853",
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"structure_string": "Fe4 Cu2 As4 O28\n1.0\n9.422075 0.000000 0.000000\n0.000000 5.630088 0.000000\n0.000000 0.180605 10.039760\nFe Cu As O\n4 2 4 28\ndirect\n0.142268 0.652823 0.450223 Fe\n0.642268 0.847177 0.549777 Fe\n0.857732 0.347177 0.549777 Fe\n0.357732 0.152823 0.450223 Fe\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.000000 Cu\n0.434344 0.636688 0.297933 As\n0.934344 0.863312 0.702067 As\n0.565656 0.363312 0.702067 As\n0.065656 0.136688 0.297933 As\n0.496236 0.872809 0.392436 O\n0.996236 0.627191 0.607564 O\n0.503764 0.127191 0.607564 O\n0.003764 0.372809 0.392436 O\n0.490856 0.363389 0.356015 O\n0.990856 0.136611 0.643985 O\n0.509144 0.636611 0.643985 O\n0.009144 0.863389 0.356015 O\n0.509686 0.691454 0.143607 O\n0.009686 0.808546 0.856393 O\n0.490314 0.308546 0.856393 O\n0.990314 0.191454 0.143607 O\n0.253037 0.655918 0.281465 O\n0.753037 0.844082 0.718535 O\n0.746963 0.344082 0.718535 O\n0.246963 0.155918 0.281465 O\n0.237923 0.927994 0.522448 O\n0.737923 0.572006 0.477552 O\n0.762077 0.072006 0.477552 O\n0.262077 0.427994 0.522448 O\n0.804050 0.672595 0.076662 O\n0.304050 0.827405 0.923338 O\n0.195950 0.327405 0.923338 O\n0.695950 0.172595 0.076662 O\n0.234718 0.882972 0.022152 O\n0.734718 0.617028 0.977848 O\n0.765282 0.117028 0.977848 O\n0.265282 0.382972 0.022152 O\n",
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{
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{
"id": "mp-1046817",
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"structure_string": "Ca8 Ni10 Te6 O36\n1.0\n4.467554 7.982934 0.000000\n-4.467554 7.982934 0.000000\n0.000000 0.659992 10.493594\nCa Ni Te O\n8 10 6 36\ndirect\n0.322714 0.039245 0.092300 Ca\n0.344529 0.661964 0.917504 Ca\n0.960755 0.677286 0.407700 Ca\n0.338036 0.655471 0.582496 Ca\n0.661964 0.344529 0.417504 Ca\n0.039245 0.322714 0.592300 Ca\n0.677286 0.960755 0.907700 Ca\n0.655471 0.338036 0.082496 Ca\n0.318770 0.995378 0.731798 Ni\n0.995378 0.318770 0.231798 Ni\n0.136731 0.521622 0.060542 Ni\n0.521622 0.136731 0.560542 Ni\n0.478378 0.863269 0.439458 Ni\n0.828868 0.171132 0.750000 Ni\n0.171132 0.828868 0.250000 Ni\n0.863269 0.478378 0.939458 Ni\n0.681230 0.004622 0.268202 Ni\n0.004622 0.681230 0.768202 Ni\n0.681883 0.661029 0.683602 Te\n0.000000 0.000000 0.000000 Te\n0.000000 0.000000 0.500000 Te\n0.661029 0.681883 0.183602 Te\n0.318117 0.338971 0.316398 Te\n0.338971 0.318117 0.816398 Te\n0.902664 0.611182 0.608404 O\n0.223396 0.963716 0.559954 O\n0.430613 0.789687 0.268445 O\n0.915927 0.953923 0.163797 O\n0.036284 0.776604 0.940046 O\n0.046077 0.084073 0.336203 O\n0.602394 0.608521 0.032677 O\n0.866070 0.226090 0.568129 O\n0.133930 0.773910 0.431871 O\n0.231170 0.288073 0.168902 O\n0.455340 0.735409 0.759023 O\n0.768830 0.711927 0.831098 O\n0.776604 0.036284 0.440046 O\n0.557029 0.900653 0.614421 O\n0.264591 0.544660 0.740977 O\n0.397606 0.391479 0.967323 O\n0.544660 0.264591 0.240977 O\n0.099347 0.442971 0.885579 O\n0.210313 0.569387 0.231555 O\n0.735409 0.455340 0.259023 O\n0.611182 0.902664 0.108404 O\n0.442971 0.099347 0.385579 O\n0.773910 0.133930 0.931871 O\n0.608521 0.602394 0.532677 O\n0.569387 0.210313 0.731555 O\n0.953923 0.915927 0.663797 O\n0.288073 0.231170 0.668902 O\n0.391479 0.397606 0.467323 O\n0.963716 0.223396 0.059954 O\n0.900653 0.557029 0.114421 O\n0.097336 0.388818 0.391596 O\n0.084073 0.046077 0.836203 O\n0.226090 0.866070 0.068129 O\n0.711927 0.768830 0.331098 O\n0.789687 0.430613 0.768445 O\n0.388818 0.097336 0.891596 O\n",
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"energy": -387.45831982,
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{
"id": "mp-762507",
"created_at": "2022-09-04T14:48:05.819617Z",
"structure_string": "Li4 Cr2 Ni2 O8\n1.0\n-2.914502 2.924179 4.141943\n2.914502 -2.924179 4.141943\n2.914502 2.924179 -4.141943\nLi Cr Ni O\n4 2 2 8\ndirect\n0.000000 0.500000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Ni\n0.500000 0.000000 0.000000 Ni\n0.746635 0.762471 0.984164 O\n0.750863 0.232014 0.981151 O\n0.278306 0.762471 0.515836 O\n0.750863 0.769712 0.518849 O\n0.249137 0.230288 0.481151 O\n0.721694 0.237529 0.484164 O\n0.249137 0.767986 0.018849 O\n0.253365 0.237529 0.015836 O\n",
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{
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{
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"structure_string": "K12 Cu4 N20 O60\n1.0\n14.461844 0.000000 0.000000\n0.000000 8.413177 0.000000\n0.000000 0.069152 11.939582\nK Cu N O\n12 4 20 60\ndirect\n0.527763 0.725923 0.050858 K\n0.040382 0.738360 0.956360 K\n0.972237 0.725923 0.550858 K\n0.540382 0.261640 0.543640 K\n0.771392 0.609812 0.286734 K\n0.459618 0.738360 0.456360 K\n0.228608 0.390188 0.713266 K\n0.728608 0.609812 0.786734 K\n0.027763 0.274077 0.449142 K\n0.472237 0.274077 0.949142 K\n0.959618 0.261640 0.043640 K\n0.271392 0.390188 0.213266 K\n0.773376 0.079282 0.680038 Cu\n0.226624 0.920718 0.319962 Cu\n0.726624 0.079282 0.180038 Cu\n0.273376 0.920718 0.819962 Cu\n0.206499 0.142425 0.969726 N\n0.804846 0.347688 0.551963 N\n0.706499 0.857575 0.530274 N\n0.368067 0.963167 0.170054 N\n0.695154 0.347688 0.051963 N\n0.131933 0.963167 0.670054 N\n0.304846 0.652312 0.948037 N\n0.923446 0.037779 0.802419 N\n0.793501 0.857575 0.030274 N\n0.868067 0.036833 0.329946 N\n0.423446 0.962221 0.697581 N\n0.995511 0.461230 0.760710 N\n0.576554 0.037779 0.302419 N\n0.631933 0.036833 0.829946 N\n0.076554 0.962221 0.197581 N\n0.195154 0.652312 0.448037 N\n0.504489 0.461230 0.260710 N\n0.293501 0.142425 0.469726 N\n0.495511 0.538770 0.739290 N\n0.004489 0.538770 0.239290 N\n0.489472 0.951223 0.631136 O\n0.845738 0.212465 0.572603 O\n0.919575 0.536625 0.761353 O\n0.860177 0.148836 0.802527 O\n0.639823 0.148836 0.302527 O\n0.961316 0.565094 0.148146 O\n0.843376 0.795842 0.957625 O\n0.538684 0.565094 0.648146 O\n0.843672 0.440995 0.485399 O\n0.345738 0.787535 0.927397 O\n0.586152 0.924999 0.235319 O\n0.989472 0.048777 0.868864 O\n0.469673 0.415798 0.168794 O\n0.080425 0.463375 0.238647 O\n0.580425 0.536625 0.261353 O\n0.270732 0.623025 0.400625 O\n0.800455 0.950484 0.289644 O\n0.624067 0.177554 0.795936 O\n0.461316 0.434906 0.351854 O\n0.308261 0.993397 0.443985 O\n0.229268 0.623025 0.900625 O\n0.420574 0.024805 0.099763 O\n0.086152 0.075001 0.264681 O\n0.419575 0.463375 0.738647 O\n0.729268 0.376975 0.599375 O\n0.969673 0.584202 0.331206 O\n0.770638 0.784747 0.579193 O\n0.413848 0.075001 0.764681 O\n0.691739 0.006603 0.556015 O\n0.010528 0.951223 0.131136 O\n0.199545 0.049516 0.710356 O\n0.038684 0.434906 0.851854 O\n0.154262 0.787535 0.427397 O\n0.156624 0.204158 0.042375 O\n0.729362 0.784747 0.079193 O\n0.656328 0.440995 0.985399 O\n0.191739 0.993397 0.943985 O\n0.808261 0.006603 0.056015 O\n0.229362 0.215253 0.420807 O\n0.770732 0.376975 0.099375 O\n0.913848 0.924999 0.735319 O\n0.920574 0.975195 0.400237 O\n0.270638 0.215253 0.920807 O\n0.124067 0.822446 0.704064 O\n0.875933 0.177554 0.295936 O\n0.343376 0.204158 0.542375 O\n0.156328 0.559005 0.514601 O\n0.360177 0.851164 0.697473 O\n0.079426 0.024805 0.599763 O\n0.139823 0.851164 0.197473 O\n0.656624 0.795842 0.457625 O\n0.375933 0.822446 0.204064 O\n0.654262 0.212465 0.072603 O\n0.579426 0.975195 0.900237 O\n0.530327 0.584202 0.831206 O\n0.510528 0.048777 0.368864 O\n0.300455 0.049516 0.210356 O\n0.343672 0.559005 0.014601 O\n0.030327 0.415798 0.668794 O\n0.699545 0.950484 0.789644 O\n",
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{
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"id": "mp-1020160",
"created_at": "2022-09-04T14:48:07.041782Z",
"structure_string": "Na24 Zn8 B40 O80\n1.0\n7.984618 0.000000 0.000000\n0.000000 12.382849 0.000000\n0.000000 0.000000 18.242433\nNa Zn B O\n24 8 40 80\ndirect\n0.707319 0.572768 0.429652 Na\n0.207319 0.927232 0.570348 Na\n0.292681 0.072768 0.070348 Na\n0.792681 0.427232 0.929652 Na\n0.292681 0.427232 0.570348 Na\n0.792681 0.072768 0.429652 Na\n0.707319 0.927232 0.929652 Na\n0.207319 0.572768 0.070348 Na\n0.331044 0.081622 0.421393 Na\n0.831044 0.418378 0.578607 Na\n0.668956 0.581622 0.078607 Na\n0.168956 0.918378 0.921393 Na\n0.668956 0.918378 0.578607 Na\n0.168956 0.581622 0.421393 Na\n0.331044 0.418378 0.921393 Na\n0.831044 0.081622 0.078607 Na\n0.310182 0.347194 0.245398 Na\n0.810182 0.152806 0.754602 Na\n0.689818 0.847194 0.254602 Na\n0.189818 0.652806 0.745398 Na\n0.689818 0.652806 0.754602 Na\n0.189818 0.847194 0.245398 Na\n0.310182 0.152806 0.745398 Na\n0.810182 0.347194 0.254602 Na\n0.576232 0.323469 0.403318 Zn\n0.076232 0.176531 0.596682 Zn\n0.423768 0.823469 0.096682 Zn\n0.923768 0.676531 0.903318 Zn\n0.423768 0.676531 0.596682 Zn\n0.923768 0.823469 0.403318 Zn\n0.576232 0.176531 0.903318 Zn\n0.076232 0.323469 0.096682 Zn\n0.920228 0.342960 0.424636 B\n0.420228 0.157040 0.575364 B\n0.079772 0.842960 0.075364 B\n0.579772 0.657040 0.924636 B\n0.079772 0.657040 0.575364 B\n0.579772 0.842960 0.424636 B\n0.920228 0.157040 0.924636 B\n0.420228 0.342960 0.075364 B\n0.227394 0.327808 0.427028 B\n0.727394 0.172192 0.572972 B\n0.772606 0.827808 0.072972 B\n0.272606 0.672192 0.927028 B\n0.772606 0.672192 0.572972 B\n0.272606 0.827808 0.427028 B\n0.227394 0.172192 0.927028 B\n0.727394 0.327808 0.072972 B\n0.063259 0.212909 0.336392 B\n0.563259 0.287091 0.663608 B\n0.936741 0.712909 0.163608 B\n0.436741 0.787091 0.836392 B\n0.936741 0.787091 0.663608 B\n0.436741 0.712909 0.336392 B\n0.063259 0.287091 0.836392 B\n0.563259 0.212909 0.163608 B\n0.555128 0.150574 0.297096 B\n0.055128 0.349426 0.702904 B\n0.444872 0.650574 0.202904 B\n0.944872 0.849426 0.797096 B\n0.444872 0.849426 0.702904 B\n0.944872 0.650574 0.297096 B\n0.555128 0.349426 0.797096 B\n0.055128 0.150574 0.202904 B\n0.509696 0.521541 0.301415 B\n0.009696 0.978459 0.698585 B\n0.490304 0.021541 0.198585 B\n0.990304 0.478459 0.801415 B\n0.490304 0.478459 0.698585 B\n0.990304 0.021541 0.301415 B\n0.509696 0.978459 0.801415 B\n0.009696 0.521541 0.198585 B\n0.574183 0.169747 0.369495 O\n0.074183 0.330253 0.630505 O\n0.425817 0.669747 0.130505 O\n0.925817 0.830253 0.869495 O\n0.425817 0.830253 0.630505 O\n0.925817 0.669747 0.369495 O\n0.574183 0.330253 0.869495 O\n0.074183 0.169747 0.130505 O\n0.219683 0.253665 0.369902 O\n0.719683 0.246335 0.630098 O\n0.780317 0.753665 0.130098 O\n0.280317 0.746335 0.869902 O\n0.780317 0.746335 0.630098 O\n0.280317 0.753665 0.369902 O\n0.219683 0.246335 0.869902 O\n0.719683 0.253665 0.130098 O\n0.778118 0.381706 0.455149 O\n0.278118 0.118294 0.544851 O\n0.221882 0.881706 0.044851 O\n0.721882 0.618294 0.955149 O\n0.221882 0.618294 0.544851 O\n0.721882 0.881706 0.455149 O\n0.778118 0.118294 0.955149 O\n0.278118 0.381706 0.044851 O\n0.371687 0.358331 0.458517 O\n0.871687 0.141669 0.541483 O\n0.628313 0.858331 0.041483 O\n0.128313 0.641669 0.958517 O\n0.628313 0.641669 0.541483 O\n0.128313 0.858331 0.458517 O\n0.371687 0.141669 0.958517 O\n0.871687 0.358331 0.041483 O\n0.575644 0.425837 0.318663 O\n0.075644 0.074163 0.681337 O\n0.424356 0.925837 0.181337 O\n0.924356 0.574163 0.818663 O\n0.424356 0.574163 0.681337 O\n0.924356 0.925837 0.318663 O\n0.575644 0.074163 0.818663 O\n0.075644 0.425837 0.181337 O\n0.573697 0.229075 0.243557 O\n0.073697 0.270925 0.756443 O\n0.426303 0.729075 0.256443 O\n0.926303 0.770925 0.743557 O\n0.426303 0.770925 0.756443 O\n0.926303 0.729075 0.243557 O\n0.573697 0.270925 0.743557 O\n0.073697 0.229075 0.256443 O\n0.456913 0.596396 0.353877 O\n0.956913 0.903604 0.646123 O\n0.543087 0.096396 0.146123 O\n0.043087 0.403604 0.853877 O\n0.543087 0.403604 0.646123 O\n0.043087 0.096396 0.353877 O\n0.456913 0.903604 0.853877 O\n0.956913 0.596396 0.146123 O\n0.490215 0.545805 0.225900 O\n0.990215 0.954195 0.774100 O\n0.509785 0.045805 0.274100 O\n0.009785 0.454195 0.725900 O\n0.509785 0.454195 0.774100 O\n0.009785 0.045805 0.225900 O\n0.490215 0.954195 0.725900 O\n0.990215 0.545805 0.274100 O\n0.917154 0.273075 0.365332 O\n0.417154 0.226925 0.634668 O\n0.082846 0.773075 0.134668 O\n0.582846 0.726925 0.865332 O\n0.082846 0.726925 0.634668 O\n0.582846 0.773075 0.365332 O\n0.917154 0.226925 0.865332 O\n0.417154 0.273075 0.134668 O\n0.077271 0.376652 0.452387 O\n0.577271 0.123348 0.547613 O\n0.922729 0.876652 0.047613 O\n0.422729 0.623348 0.952387 O\n0.922729 0.623348 0.547613 O\n0.422729 0.876652 0.452387 O\n0.077271 0.123348 0.952387 O\n0.577271 0.376652 0.047613 O\n",
"nsites": 152,
"nelements": 4,
"elements": [
"Na",
"Zn",
"B",
"O"
],
"chemical_system": "B-Na-O-Zn",
"density": 2.566219432967263,
"density_atomic": 0.08427254459557355,
"volume": 1803.671655216447,
"volume_molar": 7.146029337194495,
"formula_full": "Na24 Zn8 B40 O80",
"formula_reduced": "Na3Zn(BO2)5",
"formula_anonymous": "AB3C5D10",
"energy": -1103.71104448,
"energy_per_atom": -7.261256871578948,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1048.75104448,
"band_gap": 4.222099999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:31.256000Z",
"spacegroup": 61
}
]
}