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{
"id": "mp-698365",
"created_at": "2022-09-04T14:44:15.104828Z",
"structure_string": "Mg8 H80 C32 N32 O48\n1.0\n8.581264 8.679236 0.000000\n-8.581264 8.679236 0.000000\n0.000000 8.423209 12.996952\nMg H C N O\n8 80 32 32 48\ndirect\n0.252870 0.239904 0.996251 Mg\n0.760096 0.747130 0.503749 Mg\n0.747130 0.760096 0.003749 Mg\n0.239904 0.252870 0.496251 Mg\n0.251306 0.742017 0.996487 Mg\n0.257983 0.748694 0.503513 Mg\n0.748694 0.257983 0.003513 Mg\n0.742017 0.251306 0.496487 Mg\n0.541858 0.349890 0.670655 H\n0.650110 0.458142 0.829345 H\n0.458142 0.650110 0.329345 H\n0.349890 0.541858 0.170655 H\n0.509112 0.490625 0.607697 H\n0.509375 0.490888 0.892303 H\n0.490888 0.509375 0.392303 H\n0.490625 0.509112 0.107697 H\n0.241731 0.464962 0.820651 H\n0.535038 0.758269 0.679349 H\n0.758269 0.535038 0.179349 H\n0.464962 0.241731 0.320651 H\n0.332109 0.548338 0.688313 H\n0.451662 0.667891 0.811687 H\n0.667891 0.451662 0.311687 H\n0.548338 0.332109 0.188313 H\n0.968647 0.019797 0.325689 H\n0.980203 0.031353 0.174311 H\n0.031353 0.980203 0.674311 H\n0.019797 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0.813762 H\n0.051491 0.549827 0.686238 H\n0.549827 0.051491 0.186238 H\n0.948509 0.450173 0.313762 H\n0.063295 0.546459 0.392635 H\n0.453541 0.936705 0.107365 H\n0.936705 0.453541 0.607365 H\n0.546459 0.063295 0.892635 H\n0.193968 0.500085 0.326385 H\n0.499915 0.806032 0.173615 H\n0.806032 0.499915 0.673615 H\n0.500085 0.193968 0.826385 H\n0.060884 0.784280 0.175759 H\n0.215720 0.939116 0.324241 H\n0.939116 0.215720 0.824241 H\n0.784280 0.060884 0.675759 H\n0.986282 0.700910 0.310537 H\n0.299090 0.013718 0.189463 H\n0.013718 0.299090 0.689463 H\n0.700910 0.986282 0.810537 H\n0.002710 0.189168 0.987648 H\n0.810832 0.997290 0.512352 H\n0.997290 0.810832 0.012352 H\n0.189168 0.002710 0.487648 H\n0.170927 0.473378 0.043929 H\n0.526622 0.829073 0.456071 H\n0.829073 0.526622 0.956071 H\n0.473378 0.170927 0.543929 H\n0.389515 0.393752 0.758697 C\n0.606248 0.610485 0.741303 C\n0.610485 0.606248 0.241303 C\n0.393752 0.389515 0.258697 C\n0.114150 0.156555 0.236185 C\n0.843445 0.885850 0.263815 C\n0.885850 0.843445 0.763815 C\n0.156555 0.114150 0.736185 C\n0.216392 0.984515 0.013414 C\n0.015485 0.783608 0.486586 C\n0.783608 0.015485 0.986586 C\n0.984515 0.216392 0.513414 C\n0.491097 0.211212 0.021988 C\n0.788788 0.508903 0.478012 C\n0.508903 0.788788 0.978012 C\n0.211212 0.491097 0.521988 C\n0.354986 0.886028 0.755626 C\n0.113972 0.645014 0.744374 C\n0.645014 0.113972 0.244374 C\n0.886028 0.354986 0.255626 C\n0.141755 0.645827 0.236359 C\n0.354173 0.858245 0.263641 C\n0.858245 0.354173 0.763641 C\n0.645827 0.141755 0.736359 C\n0.015317 0.286338 0.969772 C\n0.713662 0.984683 0.530228 C\n0.984683 0.713662 0.030228 C\n0.286338 0.015317 0.469772 C\n0.270552 0.487986 0.006443 C\n0.512014 0.729448 0.493557 C\n0.729448 0.512014 0.993557 C\n0.487986 0.270552 0.506443 C\n0.481559 0.408659 0.668985 N\n0.591341 0.518441 0.831015 N\n0.518441 0.591341 0.331015 N\n0.408659 0.481559 0.168985 N\n0.317452 0.478197 0.756609 N\n0.521803 0.682548 0.743391 N\n0.682548 0.521803 0.243391 N\n0.478197 0.317452 0.256609 N\n0.026282 0.079391 0.326040 N\n0.920609 0.973718 0.173960 N\n0.973718 0.920609 0.673960 N\n0.079391 0.026282 0.826040 N\n0.184874 0.234423 0.242853 N\n0.765577 0.815126 0.257147 N\n0.815126 0.765577 0.757147 N\n0.234423 0.184874 0.742853 N\n0.352812 0.893245 0.667324 N\n0.106755 0.647188 0.832676 N\n0.647188 0.106755 0.332676 N\n0.893245 0.352812 0.167324 N\n0.438477 0.964640 0.748405 N\n0.035360 0.561523 0.751595 N\n0.561523 0.035360 0.251595 N\n0.964640 0.438477 0.248405 N\n0.134555 0.559880 0.325985 N\n0.440120 0.865445 0.174015 N\n0.865445 0.440120 0.674015 N\n0.559880 0.134555 0.825985 N\n0.056585 0.717400 0.241537 N\n0.282600 0.943415 0.258463 N\n0.943415 0.282600 0.758463 N\n0.717400 0.056585 0.741537 N\n0.371818 0.300645 0.840680 O\n0.699355 0.628182 0.659320 O\n0.628182 0.699355 0.159320 O\n0.300645 0.371818 0.340680 O\n0.131150 0.151383 0.151579 O\n0.848617 0.868850 0.348421 O\n0.868850 0.848617 0.848421 O\n0.151383 0.131150 0.651579 O\n0.199717 0.092324 0.975359 O\n0.907676 0.800283 0.524641 O\n0.800283 0.907676 0.024641 O\n0.092324 0.199717 0.475359 O\n0.391409 0.154205 0.041814 O\n0.845795 0.608591 0.458186 O\n0.608591 0.845795 0.958186 O\n0.154205 0.391409 0.541814 O\n0.114090 0.333266 0.960016 O\n0.666734 0.885910 0.539984 O\n0.885910 0.666734 0.039984 O\n0.333266 0.114090 0.460016 O\n0.320744 0.398723 0.997376 O\n0.601277 0.679256 0.502624 O\n0.679256 0.601277 0.002624 O\n0.398723 0.320744 0.497376 O\n0.225840 0.657859 0.151137 O\n0.342141 0.774160 0.348863 O\n0.774160 0.342141 0.848863 O\n0.657859 0.225840 0.651137 O\n0.280027 0.807480 0.841873 O\n0.192520 0.719973 0.658127 O\n0.719974 0.192520 0.158127 O\n0.807480 0.280026 0.341873 O\n0.929016 0.342469 0.960207 O\n0.657531 0.070984 0.539793 O\n0.070984 0.657531 0.039793 O\n0.342469 0.929016 0.460207 O\n0.326234 0.592359 0.975147 O\n0.407641 0.673766 0.524853 O\n0.673766 0.407641 0.024853 O\n0.592359 0.326234 0.475147 O\n0.178143 0.898868 0.999796 O\n0.101132 0.821857 0.500204 O\n0.821857 0.101132 0.000204 O\n0.898868 0.178143 0.499796 O\n0.575228 0.163459 0.043958 O\n0.836541 0.424772 0.456042 O\n0.424772 0.836541 0.956042 O\n0.163459 0.575228 0.543958 O\n",
"nsites": 200,
"nelements": 5,
"elements": [
"Mg",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-Mg-N-O",
"density": 1.6087397436396729,
"density_atomic": 0.10330604240547692,
"volume": 1935.995178433016,
"volume_molar": 5.829417737602469,
"formula_full": "Mg8 H80 C32 N32 O48",
"formula_reduced": "MgH10C4(N2O3)2",
"formula_anonymous": "AB4C4D6E10",
"energy": -1294.19520881,
"energy_per_atom": -6.4709760440499995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1249.66720881,
"band_gap": 4.6362,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0148186,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:37.702000Z",
"spacegroup": 15
},
{
"id": "mp-1197451",
"created_at": "2022-09-04T14:41:36.981547Z",
"structure_string": "Ni8 P16 H168 C56 Cl8\n1.0\n12.259356 0.000000 0.000000\n0.000000 19.969185 0.000000\n-0.009033 0.000000 12.231582\nNi P H C Cl\n8 16 168 56 8\ndirect\n0.213972 0.625231 0.454970 Ni\n0.786028 0.125231 0.045030 Ni\n0.786028 0.374769 0.545030 Ni\n0.213972 0.874769 0.954970 Ni\n0.713512 0.625311 0.046337 Ni\n0.286488 0.125311 0.453663 Ni\n0.286488 0.374689 0.953663 Ni\n0.713512 0.874689 0.546337 Ni\n0.177810 0.709742 0.563274 P\n0.822190 0.209742 0.936726 P\n0.822190 0.290258 0.436726 P\n0.177810 0.790258 0.063274 P\n0.239003 0.535745 0.353007 P\n0.760997 0.035745 0.146993 P\n0.760997 0.464255 0.646993 P\n0.239003 0.964255 0.853007 P\n0.677613 0.709464 0.937088 P\n0.322387 0.209464 0.562912 P\n0.322387 0.290536 0.062912 P\n0.677613 0.790536 0.437088 P\n0.739023 0.535652 0.146873 P\n0.260977 0.035652 0.353127 P\n0.260977 0.464348 0.853127 P\n0.739023 0.964348 0.646873 P\n0.384480 0.570601 0.535118 H\n0.615520 0.070601 0.964882 H\n0.615520 0.429399 0.464882 H\n0.384480 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{
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{
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