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{
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{
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"created_at": "2022-09-04T14:40:01.142348Z",
"structure_string": "In4 Te4 Br4\n1.0\n7.740101 0.000000 0.000000\n0.000000 7.840376 0.000000\n0.000000 3.930566 7.595797\nIn Te Br\n4 4 4\ndirect\n0.699858 0.975099 0.884534 In\n0.199858 0.024901 0.615466 In\n0.300142 0.024901 0.115466 In\n0.800142 0.975099 0.384534 In\n0.868024 0.206012 0.561164 Te\n0.368024 0.793988 0.938836 Te\n0.131976 0.793988 0.438836 Te\n0.631976 0.206012 0.061164 Te\n0.896588 0.692624 0.078871 Br\n0.396588 0.307376 0.421129 Br\n0.103412 0.307376 0.921129 Br\n0.603412 0.692624 0.578871 Br\n",
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{
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{
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"structure_string": "Cs4 P28\n1.0\n9.522252 0.000000 0.000000\n0.000000 9.785902 0.000000\n0.000000 0.000000 9.812594\nCs P\n4 28\ndirect\n0.786906 0.000000 0.250000 Cs\n0.213094 0.500000 0.750000 Cs\n0.213094 0.000000 0.750000 Cs\n0.786906 0.500000 0.250000 Cs\n0.565753 0.750000 0.836243 P\n0.434247 0.250000 0.163757 P\n0.565753 0.250000 0.663757 P\n0.434247 0.750000 0.336243 P\n0.833261 0.635077 0.631314 P\n0.166739 0.135077 0.368686 P\n0.833261 0.364923 0.868686 P\n0.166739 0.864923 0.131314 P\n0.166739 0.364923 0.368686 P\n0.833261 0.864923 0.631314 P\n0.166739 0.635077 0.131314 P\n0.833261 0.135077 0.868686 P\n0.747126 0.750000 0.967509 P\n0.252874 0.250000 0.032491 P\n0.747126 0.250000 0.532491 P\n0.252874 0.750000 0.467509 P\n0.909851 0.750000 0.815730 P\n0.090149 0.250000 0.184270 P\n0.909851 0.250000 0.684270 P\n0.090149 0.750000 0.315730 P\n0.610154 0.909603 0.680247 P\n0.389846 0.409603 0.319753 P\n0.610154 0.090397 0.819753 P\n0.389846 0.590397 0.180247 P\n0.389846 0.090397 0.319753 P\n0.610154 0.590397 0.680247 P\n0.389846 0.909603 0.180247 P\n0.610154 0.409603 0.819753 P\n",
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{
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"structure_string": "La4 Cr4 O16\n1.0\n7.290323 0.000000 0.000000\n0.000000 6.749860 0.000000\n0.000000 4.832430 6.884559\nLa Cr O\n4 4 16\ndirect\n0.655054 0.816586 0.282801 La\n0.155054 0.183414 0.217199 La\n0.344946 0.183414 0.717199 La\n0.844946 0.816586 0.782801 La\n0.663964 0.309606 0.302939 Cr\n0.163964 0.690394 0.197061 Cr\n0.336036 0.690394 0.697061 Cr\n0.836036 0.309606 0.802939 Cr\n0.839964 0.101759 0.393101 O\n0.339964 0.898241 0.106899 O\n0.160036 0.898241 0.606899 O\n0.660036 0.101759 0.893101 O\n0.708174 0.606947 0.119185 O\n0.208174 0.393053 0.380815 O\n0.291826 0.393053 0.880815 O\n0.791826 0.606947 0.619185 O\n0.002143 0.175133 0.746631 O\n0.502143 0.824867 0.753369 O\n0.997857 0.824867 0.253369 O\n0.497857 0.175133 0.246631 O\n0.888765 0.346768 0.983766 O\n0.388765 0.653232 0.516234 O\n0.111235 0.653232 0.016234 O\n0.611235 0.346768 0.483766 O\n",
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{
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{
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"id": "mp-1198875",
"created_at": "2022-09-04T14:40:06.521937Z",
"structure_string": "P4 H64 C18 N36 O24\n1.0\n11.635551 0.000000 0.000000\n5.374312 10.635465 0.000000\n4.307895 3.543594 10.965531\nP H C N O\n4 64 18 36 24\ndirect\n0.115127 0.609784 0.990809 P\n0.884873 0.390216 0.009191 P\n0.412355 0.206479 0.986781 P\n0.587645 0.793521 0.013219 P\n0.280212 0.413402 0.048155 H\n0.719788 0.586598 0.951845 H\n0.959630 0.516983 0.096561 H\n0.040370 0.483017 0.903439 H\n0.292587 0.215407 0.224752 H\n0.707413 0.784593 0.775248 H\n0.000305 0.426262 0.366742 H\n0.999695 0.573738 0.633258 H\n0.107034 0.403612 0.230205 H\n0.892966 0.596388 0.769795 H\n0.525667 0.905701 0.362490 H\n0.474333 0.094299 0.637510 H\n0.483783 0.034115 0.225564 H\n0.516217 0.965885 0.774436 H\n0.245258 0.959853 0.733106 H\n0.754742 0.040147 0.266894 H\n0.097831 0.098124 0.732835 H\n0.902169 0.901876 0.267165 H\n0.574181 0.006723 0.046161 H\n0.425819 0.993277 0.953839 H\n0.830821 0.354915 0.254133 H\n0.169179 0.645085 0.745867 H\n0.539237 0.393182 0.878219 H\n0.460763 0.606818 0.121781 H\n0.622403 0.442706 0.920790 H\n0.377597 0.557294 0.079210 H\n0.521260 0.556739 0.390496 H\n0.478740 0.443261 0.609504 H\n0.630564 0.541265 0.253256 H\n0.369436 0.458735 0.746744 H\n0.898179 0.089140 0.873933 H\n0.101821 0.910860 0.126067 H\n0.926519 0.185036 0.913015 H\n0.073481 0.814964 0.086985 H\n0.042358 0.031888 0.392355 H\n0.957642 0.968112 0.607645 H\n0.007248 0.157548 0.256508 H\n0.992752 0.842452 0.743492 H\n0.947185 0.869645 0.923415 H\n0.052815 0.130355 0.076585 H\n0.793045 0.907839 0.944873 H\n0.206955 0.092161 0.055127 H\n0.756469 0.089722 0.756428 H\n0.243531 0.910278 0.243572 H\n0.607752 0.225293 0.760432 H\n0.392248 0.774707 0.239568 H\n0.256032 0.781785 0.901151 H\n0.743968 0.218215 0.098849 H\n0.366019 0.830547 0.895517 H\n0.633981 0.169453 0.104483 H\n0.647450 0.514164 0.721530 H\n0.352550 0.485836 0.278470 H\n0.963911 0.321706 0.584660 H\n0.036089 0.678294 0.415340 H\n0.850099 0.330675 0.720119 H\n0.149901 0.669325 0.279881 H\n0.435363 0.837898 0.583446 H\n0.564637 0.162102 0.416554 H\n0.467709 0.712262 0.720516 H\n0.532291 0.287738 0.279484 H\n0.721567 0.780136 0.215889 H\n0.278433 0.219864 0.784111 H\n0.872534 0.652311 0.217900 H\n0.127466 0.347689 0.782100 H\n0.160235 0.251564 0.385453 C\n0.839765 0.748436 0.614547 C\n0.354163 0.061749 0.384075 C\n0.645837 0.938251 0.615925 C\n0.212964 0.090641 0.563496 C\n0.787036 0.909359 0.436504 C\n0.681767 0.384895 0.409603 C\n0.318233 0.615105 0.590397 C\n0.873615 0.192871 0.412057 C\n0.126385 0.807129 0.587943 C\n0.725976 0.220222 0.588925 C\n0.274024 0.779778 0.411075 C\n0.800075 0.490762 0.565422 C\n0.199925 0.509238 0.434578 C\n0.604090 0.678302 0.564261 C\n0.395910 0.321698 0.435739 C\n0.753682 0.656102 0.387319 C\n0.246318 0.343898 0.612681 C\n0.128278 0.209090 0.506747 N\n0.871722 0.790910 0.493253 N\n0.271404 0.179438 0.321675 N\n0.728596 0.820562 0.678325 N\n0.325994 0.015042 0.505665 N\n0.674006 0.984958 0.494335 N\n0.084329 0.367300 0.322572 N\n0.915671 0.632700 0.677428 N\n0.462913 0.996587 0.319271 N\n0.537087 0.003413 0.680729 N\n0.183001 0.046205 0.684549 N\n0.816999 0.953795 0.315451 N\n0.643996 0.339209 0.530633 N\n0.356004 0.660791 0.469367 N\n0.796676 0.313581 0.348408 N\n0.203324 0.686419 0.651592 N\n0.840327 0.143864 0.532851 N\n0.159673 0.856136 0.467149 N\n0.608539 0.501417 0.346042 N\n0.391461 0.498583 0.653958 N\n0.983927 0.125796 0.349314 N\n0.016073 0.874204 0.650686 N\n0.692263 0.174018 0.709947 N\n0.307737 0.825982 0.290053 N\n0.838478 0.538769 0.444694 N\n0.161522 0.461231 0.555306 N\n0.682400 0.557958 0.626931 N\n0.317600 0.442042 0.373069 N\n0.637659 0.729491 0.443545 N\n0.362341 0.270509 0.556455 N\n0.875672 0.375760 0.628719 N\n0.124328 0.624240 0.371281 N\n0.492713 0.743673 0.627399 N\n0.507287 0.256327 0.372601 N\n0.787577 0.703507 0.266165 N\n0.212423 0.296493 0.733835 N\n0.249313 0.518930 0.033765 O\n0.750687 0.481070 0.966235 O\n0.001128 0.573862 0.102809 O\n0.998872 0.426138 0.897191 O\n0.098247 0.752068 0.966457 O\n0.901753 0.247932 0.033543 O\n0.105447 0.580354 0.884686 O\n0.894553 0.419646 0.115314 O\n0.312481 0.281193 0.078976 O\n0.687519 0.718807 0.921024 O\n0.353378 0.129482 0.960735 O\n0.646622 0.870518 0.039265 O\n0.469156 0.297965 0.872205 O\n0.530844 0.702035 0.127795 O\n0.529715 0.099521 0.059993 O\n0.470285 0.900479 0.940007 O\n0.579796 0.460111 0.856601 O\n0.420204 0.539889 0.143399 O\n0.932529 0.161373 0.842414 O\n0.067471 0.838627 0.157586 O\n0.867185 0.937556 0.891066 O\n0.132815 0.062444 0.108934 O\n0.332545 0.807033 0.848116 O\n0.667455 0.192967 0.151884 O\n",
"nsites": 146,
"nelements": 5,
"elements": [
"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-P",
"density": 1.5820307906935196,
"density_atomic": 0.10759194337042562,
"volume": 1356.9789282208635,
"volume_molar": 5.5972041877397105,
"formula_full": "P4 H64 C18 N36 O24",
"formula_reduced": "P2H32C9(N3O2)6",
"formula_anonymous": "A2B9C12D18E32",
"energy": -947.86062705,
"energy_per_atom": -6.492196075684931,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -918.37662705,
"band_gap": 4.2405,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1867202,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:51.672000Z",
"spacegroup": 2
}
]
}