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{
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{
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"structure_string": "Cr8 P14 O48\n1.0\n10.121291 0.000000 0.000000\n-2.626160 9.912337 0.000000\n-3.918614 -4.575083 8.820009\nCr P O\n8 14 48\ndirect\n0.002081 0.386569 0.075829 Cr\n0.013164 0.169337 0.586872 Cr\n0.488124 0.336115 0.114748 Cr\n0.986836 0.830663 0.413128 Cr\n0.511876 0.663885 0.885252 Cr\n0.997919 0.613431 0.924171 Cr\n0.500062 0.895374 0.742528 Cr\n0.499938 0.104626 0.257472 Cr\n0.249900 0.391892 0.524023 P\n0.737166 0.964227 0.241998 P\n0.733396 0.178381 0.116491 P\n0.193606 0.625605 0.433570 P\n0.750100 0.608108 0.475977 P\n0.266604 0.821619 0.883509 P\n0.249996 0.458783 0.948294 P\n0.800707 0.059633 0.738892 P\n0.227565 0.220801 0.226652 P\n0.750004 0.541217 0.051706 P\n0.806394 0.374395 0.566430 P\n0.772435 0.779199 0.773348 P\n0.199293 0.940367 0.261108 P\n0.262834 0.035773 0.758002 P\n0.336518 0.174966 0.906741 O\n0.349252 0.433213 0.079771 O\n0.689810 0.660149 0.597818 O\n0.606030 0.504097 0.325162 O\n0.367681 0.593805 0.954024 O\n0.882087 0.974806 0.372479 O\n0.128826 0.788856 0.123946 O\n0.132264 0.679472 0.841688 O\n0.631674 0.276825 0.460381 O\n0.377332 0.018236 0.337297 O\n0.642367 0.063031 0.951782 O\n0.087718 0.698446 0.462388 O\n0.626037 0.994342 0.299460 O\n0.357633 0.936969 0.048218 O\n0.368326 0.723175 0.539619 O\n0.113349 0.257855 0.125949 O\n0.871174 0.211144 0.876054 O\n0.840984 0.439275 0.730334 O\n0.634447 0.780413 0.803475 O\n0.632319 0.406195 0.045976 O\n0.867736 0.320528 0.158312 O\n0.183969 0.892930 0.781990 O\n0.816031 0.107070 0.218010 O\n0.145839 0.931305 0.373224 O\n0.663482 0.825034 0.093259 O\n0.379850 0.781045 0.823980 O\n0.310190 0.339851 0.402182 O\n0.117913 0.025194 0.627521 O\n0.622668 0.981764 0.662703 O\n0.620150 0.218955 0.176020 O\n0.863684 0.943489 0.797064 O\n0.853804 0.753798 0.493172 O\n0.365553 0.219587 0.196525 O\n0.373963 0.005658 0.700540 O\n0.854161 0.068695 0.626776 O\n0.886651 0.742145 0.874051 O\n0.849951 0.520928 0.531193 O\n0.159016 0.560725 0.269666 O\n0.146196 0.246202 0.506828 O\n0.873639 0.500628 0.009988 O\n0.650748 0.566787 0.920229 O\n0.393970 0.495903 0.674838 O\n0.136316 0.056511 0.202936 O\n0.835796 0.678228 0.206475 O\n0.912282 0.301554 0.537612 O\n0.126361 0.499372 0.990012 O\n0.164204 0.321772 0.793525 O\n0.150049 0.479072 0.468807 O\n",
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{
"id": "mp-775341",
"created_at": "2022-09-04T14:42:54.126281Z",
"structure_string": "Na16 Cr4 H32 S4 O28\n1.0\n13.866211 0.000000 0.000000\n0.000000 5.831408 0.000000\n0.000000 2.684101 10.942997\nNa Cr H S O\n16 4 32 4 28\ndirect\n0.684554 0.990705 0.763480 Na\n0.055746 0.749579 0.995098 Na\n0.297878 0.753514 0.975037 Na\n0.815446 0.990705 0.263480 Na\n0.444254 0.749579 0.495098 Na\n0.202122 0.753514 0.475037 Na\n0.793110 0.498544 0.777353 Na\n0.293110 0.501456 0.722647 Na\n0.706890 0.498544 0.277353 Na\n0.206890 0.501456 0.222647 Na\n0.797878 0.246486 0.524963 Na\n0.555746 0.250421 0.504902 Na\n0.184554 0.009295 0.736520 Na\n0.702122 0.246486 0.024963 Na\n0.944254 0.250421 0.004902 Na\n0.315446 0.009295 0.236520 Na\n0.686263 0.750568 0.516335 Cr\n0.813737 0.750568 0.016335 Cr\n0.186263 0.249432 0.983665 Cr\n0.313737 0.249432 0.483665 Cr\n0.356962 0.900848 0.661241 H\n0.463512 0.773840 0.853151 H\n0.923197 0.761144 0.828923 H\n0.850812 0.839058 0.612856 H\n0.642649 0.673677 0.948164 H\n0.551917 0.749913 0.682098 H\n0.122227 0.573908 0.815776 H\n0.143038 0.900848 0.161241 H\n0.036488 0.773840 0.353151 H\n0.576803 0.761144 0.328923 H\n0.649188 0.839058 0.112856 H\n0.464076 0.491577 0.862786 H\n0.857351 0.673677 0.448164 H\n0.948083 0.749913 0.182098 H\n0.964076 0.508423 0.637214 H\n0.622227 0.426092 0.684224 H\n0.377773 0.573908 0.315776 H\n0.035924 0.491577 0.362786 H\n0.051917 0.250087 0.817902 H\n0.142649 0.326323 0.551836 H\n0.535924 0.508423 0.137214 H\n0.350812 0.160942 0.887144 H\n0.423197 0.238856 0.671077 H\n0.963512 0.226160 0.646849 H\n0.856962 0.099152 0.838759 H\n0.877773 0.426092 0.184224 H\n0.448083 0.250087 0.317902 H\n0.357351 0.326323 0.051836 H\n0.149188 0.160942 0.387144 H\n0.076803 0.238856 0.171077 H\n0.536488 0.226160 0.146849 H\n0.643038 0.099152 0.338759 H\n0.014770 0.906672 0.591806 S\n0.485230 0.906672 0.091806 S\n0.514770 0.093328 0.908194 S\n0.985230 0.093328 0.408194 S\n0.307789 0.914833 0.597987 O\n0.580084 0.864209 0.613342 O\n0.781494 0.855335 0.628287 O\n0.706343 0.636906 0.920595 O\n0.910223 0.642688 0.904390 O\n0.428492 0.641199 0.829527 O\n0.177229 0.584719 0.868110 O\n0.192211 0.914833 0.097987 O\n0.919916 0.864209 0.113342 O\n0.718506 0.855335 0.128287 O\n0.793657 0.636906 0.420595 O\n0.589777 0.642688 0.404390 O\n0.071508 0.641199 0.329527 O\n0.322771 0.584719 0.368110 O\n0.677229 0.415281 0.631890 O\n0.928492 0.358801 0.670473 O\n0.410223 0.357312 0.595610 O\n0.206343 0.363094 0.579405 O\n0.281494 0.144665 0.871713 O\n0.080084 0.135791 0.886658 O\n0.807789 0.085167 0.902013 O\n0.822771 0.415281 0.131890 O\n0.571508 0.358801 0.170473 O\n0.089777 0.357312 0.095610 O\n0.293657 0.363094 0.079405 O\n0.218506 0.144665 0.371713 O\n0.419916 0.135791 0.386658 O\n0.692211 0.085167 0.402013 O\n",
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{
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"structure_string": "Mo6 Cl24\n1.0\n6.323341 -10.952349 0.000000\n6.323341 10.952349 0.000000\n0.000000 0.000000 6.388172\nMo Cl\n6 24\ndirect\n0.827864 0.655728 0.000000 Mo\n0.172136 0.827864 0.000000 Mo\n0.172136 0.344272 0.000000 Mo\n0.827864 0.172136 0.000000 Mo\n0.344272 0.172136 0.000000 Mo\n0.655728 0.827864 0.000000 Mo\n0.171204 0.479177 0.767154 Cl\n0.000000 0.673908 0.790094 Cl\n0.828796 0.307973 0.767154 Cl\n0.172037 0.000000 0.804415 Cl\n0.828796 0.520823 0.232846 Cl\n0.673908 0.673908 0.209906 Cl\n0.000000 0.827963 0.195585 Cl\n0.000000 0.172037 0.804415 Cl\n0.479177 0.171204 0.767154 Cl\n0.171204 0.692027 0.232846 Cl\n0.326092 0.000000 0.209906 Cl\n0.326092 0.326092 0.790094 Cl\n0.692027 0.171204 0.232846 Cl\n0.307973 0.828796 0.767154 Cl\n0.172037 0.172037 0.195585 Cl\n0.307973 0.479177 0.232846 Cl\n0.673908 0.000000 0.790094 Cl\n0.520823 0.692027 0.767154 Cl\n0.827963 0.827963 0.804415 Cl\n0.479177 0.307973 0.232846 Cl\n0.520823 0.828796 0.232846 Cl\n0.692027 0.520823 0.767154 Cl\n0.827963 0.000000 0.195585 Cl\n0.000000 0.326092 0.209906 Cl\n",
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{
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{
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"structure_string": "H64 N16 O16 F16\n1.0\n6.541875 0.000000 0.000000\n0.000000 9.920678 0.000000\n0.000000 0.000000 13.631798\nH N O F\n64 16 16 16\ndirect\n0.202660 0.414810 0.686106 H\n0.702660 0.585190 0.813894 H\n0.797340 0.085190 0.186106 H\n0.297340 0.914810 0.313894 H\n0.797340 0.585190 0.313894 H\n0.297340 0.414810 0.186106 H\n0.202660 0.914810 0.813894 H\n0.702660 0.085190 0.686106 H\n0.981220 0.509520 0.659313 H\n0.481220 0.490480 0.840687 H\n0.018780 0.990480 0.159313 H\n0.518780 0.009520 0.340687 H\n0.018780 0.490480 0.340687 H\n0.518780 0.509520 0.159313 H\n0.981220 0.009520 0.840687 H\n0.481220 0.990480 0.659313 H\n0.102114 0.526788 0.768700 H\n0.602114 0.473212 0.731300 H\n0.897886 0.973212 0.268700 H\n0.397886 0.026788 0.231300 H\n0.897886 0.473212 0.231300 H\n0.397886 0.526788 0.268700 H\n0.102114 0.026788 0.731300 H\n0.602114 0.973212 0.768700 H\n0.934034 0.279953 0.710315 H\n0.434034 0.720047 0.789685 H\n0.065966 0.220047 0.210315 H\n0.565966 0.779953 0.289685 H\n0.065966 0.720047 0.289685 H\n0.565966 0.279953 0.210315 H\n0.934034 0.779953 0.789685 H\n0.434034 0.220047 0.710315 H\n0.035962 0.179344 0.542531 H\n0.535962 0.820656 0.957469 H\n0.964038 0.320656 0.042531 H\n0.464038 0.679344 0.457469 H\n0.964038 0.820656 0.457469 H\n0.464038 0.179344 0.042531 H\n0.035962 0.679344 0.957469 H\n0.535962 0.320656 0.542531 H\n0.123841 0.283706 0.448563 H\n0.623841 0.716294 0.051437 H\n0.876159 0.216294 0.948563 H\n0.376159 0.783706 0.551437 H\n0.876159 0.716294 0.551437 H\n0.376159 0.283706 0.948563 H\n0.123841 0.783706 0.051437 H\n0.623841 0.216294 0.448563 H\n0.992750 0.139933 0.422391 H\n0.492750 0.860067 0.077609 H\n0.007250 0.360067 0.922391 H\n0.507250 0.639933 0.577609 H\n0.007250 0.860067 0.577609 H\n0.507250 0.139933 0.922391 H\n0.992750 0.639933 0.077609 H\n0.492750 0.360067 0.422391 H\n0.281236 0.039628 0.516029 H\n0.781236 0.960372 0.983971 H\n0.718764 0.460372 0.016029 H\n0.218764 0.539628 0.483971 H\n0.718764 0.960372 0.483971 H\n0.218764 0.039628 0.016029 H\n0.281236 0.539628 0.983971 H\n0.781236 0.460372 0.516029 H\n0.066959 0.458741 0.713441 N\n0.566959 0.541259 0.786559 N\n0.933041 0.041259 0.213441 N\n0.433041 0.958741 0.286559 N\n0.933041 0.541259 0.286559 N\n0.433041 0.458741 0.213441 N\n0.066959 0.958741 0.786559 N\n0.566959 0.041259 0.713441 N\n0.096667 0.183522 0.470631 N\n0.596667 0.816478 0.029369 N\n0.903333 0.316478 0.970631 N\n0.403333 0.683522 0.529369 N\n0.903333 0.816478 0.529369 N\n0.403333 0.183522 0.970631 N\n0.096667 0.683522 0.029369 N\n0.596667 0.316478 0.470631 N\n0.938940 0.361072 0.758359 O\n0.438940 0.638928 0.741641 O\n0.061060 0.138928 0.258359 O\n0.561060 0.861072 0.241641 O\n0.061060 0.638928 0.241641 O\n0.561060 0.361072 0.258359 O\n0.938940 0.861072 0.741641 O\n0.438940 0.138928 0.758359 O\n0.287946 0.116511 0.464930 O\n0.787946 0.883489 0.035070 O\n0.712054 0.383489 0.964930 O\n0.212054 0.616511 0.535070 O\n0.712054 0.883489 0.535070 O\n0.212054 0.116511 0.964930 O\n0.287946 0.616511 0.035070 O\n0.787946 0.383489 0.464930 O\n0.921791 0.160800 0.649746 F\n0.421791 0.839200 0.850254 F\n0.078209 0.339200 0.149746 F\n0.578209 0.660800 0.350254 F\n0.078209 0.839200 0.350254 F\n0.578209 0.160800 0.149746 F\n0.921791 0.660800 0.850254 F\n0.421791 0.339200 0.649746 F\n0.282922 0.933918 0.590144 F\n0.782922 0.066082 0.909856 F\n0.717078 0.566082 0.090144 F\n0.217078 0.433918 0.409856 F\n0.717078 0.066082 0.409856 F\n0.217078 0.933918 0.090144 F\n0.282922 0.433918 0.909856 F\n0.782922 0.566082 0.590144 F\n",
"nsites": 112,
"nelements": 4,
"elements": [
"H",
"N",
"O",
"F"
],
"chemical_system": "F-H-N-O",
"density": 1.5927413680123301,
"density_atomic": 0.12659637945668714,
"volume": 884.7014462867711,
"volume_molar": 4.756961285816532,
"formula_full": "H64 N16 O16 F16",
"formula_reduced": "H4NOF",
"formula_anonymous": "ABCD4",
"energy": -571.31883513,
"energy_per_atom": -5.101061027946429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -547.15883513,
"band_gap": 5.7965,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:31.401000Z",
"spacegroup": 61
}
]
}