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"elements": [
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"density": 1.6714571053581952,
"density_atomic": 0.08140082649111402,
"volume": 3046.652112642523,
"volume_molar": 7.3981322052760685,
"formula_full": "Li12 As28 H156 N52",
"formula_reduced": "Li3As7(H3N)13",
"formula_anonymous": "A3B7C13D39",
"energy": -1222.29265083,
"energy_per_atom": -4.928599398508064,
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"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -1203.52065083,
"band_gap": 1.8068,
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"is_magnetic": false,
"total_magnetization": 0.0357416,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:17.406000Z",
"spacegroup": 33
},
{
"id": "mp-23857",
"created_at": "2022-09-04T14:42:42.122641Z",
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"elements": [
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],
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"formula_full": "Co8 Cu8 H144 N48 Cl40",
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},
{
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"elements": [
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],
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"updated_at": "2021-11-28T01:34:34.299000Z",
"spacegroup": 62
},
{
"id": "mp-1202559",
"created_at": "2022-09-04T14:39:11.243340Z",
"structure_string": "Ga12 P16 H112 C28 N14 O64 F2\n1.0\n11.112588 -0.038190 -1.896594\n-4.094369 10.568235 -2.115874\n-0.017021 0.025156 21.657800\nGa P H C N O F\n12 16 112 28 14 64 2\ndirect\n0.661346 0.578919 0.073317 Ga\n0.338654 0.421081 0.926683 Ga\n0.327861 0.927465 0.425095 Ga\n0.672139 0.072535 0.574905 Ga\n0.163569 0.916368 0.255709 Ga\n0.836431 0.083632 0.744291 Ga\n0.490598 0.154700 0.326924 Ga\n0.509402 0.845300 0.673076 Ga\n0.535155 0.687642 0.829214 Ga\n0.464845 0.312358 0.170786 Ga\n0.851630 0.573721 0.256079 Ga\n0.148370 0.426279 0.743921 Ga\n0.247492 0.138534 0.378703 P\n0.752508 0.861466 0.621297 P\n0.729281 0.360800 0.122439 P\n0.270719 0.639200 0.877561 P\n0.851739 0.803854 0.193598 P\n0.148261 0.196146 0.806402 P\n0.392458 0.557443 0.682567 P\n0.607542 0.442557 0.317433 P\n0.624989 0.526060 0.921415 P\n0.375011 0.473940 0.078585 P\n0.621486 0.020073 0.423787 P\n0.378514 0.979927 0.576213 P\n0.147182 0.682438 0.311621 P\n0.852818 0.317562 0.688379 P\n0.371504 0.039168 0.178213 P\n0.628496 0.960832 0.821787 P\n0.254635 0.163446 0.558160 H\n0.745365 0.836554 0.441840 H\n0.216935 0.233447 0.497903 H\n0.783065 0.766553 0.502097 H\n0.291122 0.322669 0.575467 H\n0.708878 0.677331 0.424533 H\n0.257395 0.661386 0.058527 H\n0.742605 0.338614 0.941473 H\n0.224410 0.729893 0.997321 H\n0.775590 0.270107 0.002679 H\n0.291342 0.821355 0.074684 H\n0.708658 0.178645 0.925316 H\n0.564818 0.994179 0.121594 H\n0.435182 0.005821 0.878406 H\n0.706566 0.969899 0.145899 H\n0.293434 0.030101 0.854101 H\n0.705645 0.093524 0.111777 H\n0.294355 0.906476 0.888223 H\n0.414655 0.481970 0.383272 H\n0.585345 0.518030 0.616728 H\n0.273332 0.387257 0.395293 H\n0.726668 0.612743 0.604707 H\n0.279673 0.515865 0.363572 H\n0.720327 0.484135 0.636428 H\n0.832474 0.990703 0.275967 H\n0.167526 0.009297 0.724033 H\n0.966138 0.080510 0.335728 H\n0.033862 0.919490 0.664272 H\n0.818964 0.034513 0.353792 H\n0.181036 0.965487 0.646208 H\n0.467654 0.357653 0.666772 H\n0.532346 0.642347 0.333228 H\n0.594784 0.310898 0.683392 H\n0.405216 0.689102 0.316608 H\n0.439891 0.201782 0.658857 H\n0.560109 0.798218 0.341143 H\n0.148418 0.511598 0.214503 H\n0.851583 0.488402 0.785497 H\n0.180867 0.459080 0.143080 H\n0.819133 0.540920 0.856920 H\n0.026393 0.415413 0.150587 H\n0.973607 0.584587 0.849413 H\n0.029792 0.118803 0.536407 H\n0.970208 0.881197 0.463593 H\n0.107580 0.224340 0.614097 H\n0.892420 0.775660 0.385903 H\n0.947058 0.296140 0.554959 H\n0.052942 0.703860 0.445041 H\n0.104605 0.408293 0.566620 H\n0.895395 0.591707 0.433380 H\n0.022280 0.299303 0.489173 H\n0.977720 0.700697 0.510827 H\n0.103078 0.718048 0.109459 H\n0.896922 0.281952 0.890541 H\n0.033483 0.609786 0.031743 H\n0.966517 0.390214 0.968257 H\n0.940515 0.779897 0.046883 H\n0.059485 0.220103 0.953117 H\n0.019783 0.787137 0.982467 H\n0.980217 0.212863 0.017533 H\n0.095385 0.897612 0.059908 H\n0.904615 0.102388 0.940092 H\n0.566208 0.943683 0.011640 H\n0.433792 0.056317 0.988360 H\n0.579492 0.819190 0.046393 H\n0.420508 0.180810 0.953607 H\n0.733808 0.886841 0.972050 H\n0.266192 0.113159 0.027950 H\n0.816536 0.030036 0.033050 H\n0.183464 0.969964 0.966950 H\n0.810785 0.882979 0.050011 H\n0.189215 0.117021 0.949989 H\n0.427670 0.657685 0.464477 H\n0.572330 0.342315 0.535523 H\n0.412284 0.523604 0.496386 H\n0.587716 0.476396 0.503614 H\n0.266923 0.649986 0.526116 H\n0.733077 0.350014 0.473884 H\n0.175655 0.586151 0.444560 H\n0.824345 0.413849 0.555440 H\n0.187178 0.483440 0.495435 H\n0.812822 0.516560 0.504565 H\n0.747576 0.156787 0.286183 H\n0.252424 0.843213 0.713817 H\n0.897928 0.198669 0.264716 H\n0.102072 0.801331 0.735284 H\n0.897434 0.377911 0.348623 H\n0.102566 0.622089 0.651377 H\n0.855193 0.277526 0.400526 H\n0.144807 0.722474 0.599474 H\n0.010453 0.314218 0.382540 H\n0.989547 0.685782 0.617460 H\n0.558449 0.405060 0.781309 H\n0.441551 0.594940 0.218691 H\n0.394998 0.300146 0.757865 H\n0.605002 0.699854 0.242136 H\n0.513137 0.216368 0.831696 H\n0.486863 0.783632 0.168304 H\n0.475766 0.114860 0.753512 H\n0.524234 0.885140 0.246488 H\n0.634850 0.227235 0.788073 H\n0.365150 0.772765 0.211927 H\n0.081026 0.324665 0.240653 H\n0.918974 0.675335 0.759347 H\n0.230812 0.343497 0.220288 H\n0.769188 0.656503 0.779712 H\n0.065791 0.120601 0.170112 H\n0.934209 0.879399 0.829888 H\n0.115374 0.197358 0.110155 H\n0.884626 0.802642 0.889845 H\n0.962946 0.185520 0.128104 H\n0.037054 0.814480 0.871896 H\n0.093997 0.216164 0.561917 C\n0.906003 0.783836 0.438083 C\n0.039261 0.311060 0.541686 C\n0.960739 0.688940 0.458314 C\n0.093509 0.708436 0.057379 C\n0.906491 0.291564 0.942621 C\n0.034466 0.799002 0.034967 C\n0.965534 0.200998 0.965033 C\n0.631221 0.916828 0.044987 C\n0.368779 0.083172 0.955013 C\n0.755786 0.929927 0.024144 C\n0.244214 0.070073 0.975856 C\n0.360928 0.563691 0.463662 C\n0.639072 0.436309 0.536338 C\n0.240260 0.570694 0.483474 C\n0.759740 0.429306 0.516526 C\n0.851605 0.181004 0.304566 C\n0.148395 0.818996 0.695434 C\n0.907612 0.294358 0.362747 C\n0.092388 0.705642 0.637253 C\n0.493684 0.308329 0.755771 C\n0.506316 0.691671 0.244229 C\n0.532045 0.211104 0.783600 C\n0.467955 0.788896 0.216400 C\n0.128203 0.323522 0.200266 C\n0.871797 0.676478 0.799734 C\n0.063998 0.199557 0.148810 C\n0.936002 0.800443 0.851190 C\n0.223025 0.235097 0.547009 N\n0.776975 0.764903 0.452991 N\n0.225569 0.732093 0.045853 N\n0.774431 0.267907 0.954147 N\n0.655056 -0.000072 0.111132 N\n0.344944 0.000072 0.888868 N\n0.329159 0.480958 0.396603 N\n0.670841 0.519042 0.603397 N\n0.869333 0.065132 0.319714 N\n0.130667 0.934868 0.680286 N\n0.499158 0.292588 0.686377 N\n0.500842 0.707412 0.313623 N\n0.120429 0.434248 0.174558 N\n0.879571 0.565752 0.825442 N\n0.801866 0.713709 0.123560 O\n0.198134 0.286291 0.876440 O\n0.645073 0.604512 0.991642 O\n0.354927 0.395488 0.008358 O\n0.486171 0.420416 0.900187 O\n0.513829 0.579584 0.099813 O\n0.687336 0.428276 0.070847 O\n0.312664 0.571724 0.929153 O\n0.192459 0.781566 0.377895 O\n0.807541 0.218434 0.622105 O\n0.293745 0.075200 0.431641 O\n0.706255 0.924800 0.568359 O\n0.487703 0.919256 0.422306 O\n0.512297 0.080744 0.577694 O\n0.688220 0.102185 0.493903 O\n0.311780 0.897815 0.506097 O\n0.140047 0.746781 0.254702 O\n0.859953 0.253219 0.745298 O\n0.138863 0.035460 0.321156 O\n0.861137 0.964540 0.678844 O\n0.243281 0.956365 0.190073 O\n0.756719 0.043635 0.809927 O\n0.996254 0.875594 0.201545 O\n0.003746 0.124406 0.798455 O\n0.364300 0.210462 0.352836 O\n0.635700 0.789538 0.647164 O\n0.485130 0.091525 0.240639 O\n0.514870 0.908474 0.759361 O\n0.388396 0.677627 0.662682 O\n0.611604 0.322373 0.337318 O\n0.604298 0.113799 0.382958 O\n0.395702 0.886201 0.617042 O\n0.344196 0.155407 0.159811 O\n0.655804 0.844593 0.840189 O\n0.500612 0.590100 0.746072 O\n0.499388 0.409900 0.253928 O\n0.631977 0.620864 0.878171 O\n0.368023 0.379136 0.121829 O\n0.611646 0.298418 0.149730 O\n0.388354 0.701582 0.850270 O\n0.829518 0.720054 0.243995 O\n0.170482 0.279946 0.756005 O\n0.839520 0.462352 0.179824 O\n0.160480 0.537648 0.820176 O\n0.007060 0.593705 0.308618 O\n0.992940 0.406295 0.691382 O\n0.257974 0.488743 0.694331 O\n0.742026 0.511257 0.305669 O\n0.194901 0.234208 0.410526 O\n0.805099 0.765792 0.589474 O\n0.778300 0.262403 0.091481 O\n0.221700 0.737597 0.908519 O\n0.778361 0.893485 0.203082 O\n0.221639 0.106515 0.796918 O\n0.727577 0.469670 0.912839 O\n0.272423 0.530330 0.087161 O\n0.231756 0.602378 0.304934 O\n0.768244 0.397622 0.695066 O\n0.407970 0.965531 0.123461 O\n0.592030 0.034469 0.876539 O\n0.419928 0.465721 0.630576 O\n0.580072 0.534279 0.369424 O\n0.701619 0.947214 0.396840 O\n0.298381 0.052786 0.603160 O\n0.343553 0.966223 0.317670 F\n0.656447 0.033777 0.682330 F\n",
"nsites": 248,
"nelements": 7,
"elements": [
"Ga",
"P",
"H",
"C",
"N",
"O",
"F"
],
"chemical_system": "C-F-Ga-H-N-O-P",
"density": 1.9866506545356952,
"density_atomic": 0.09761629704311203,
"volume": 2540.559389283854,
"volume_molar": 6.169196069115728,
"formula_full": "Ga12 P16 H112 C28 N14 O64 F2",
"formula_reduced": "Ga6P8H56C14N7O32F",
"formula_anonymous": "AB6C7D8E14F32G56",
"energy": -1490.44740552,
"energy_per_atom": -6.009868570645161,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1445.55540552,
"band_gap": 4.2694,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 9.8e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:40.501000Z",
"spacegroup": 2
},
{
"id": "mp-1198718",
"created_at": "2022-09-04T14:42:10.848893Z",
"structure_string": "Li8 Si8 H152 C48 N32\n1.0\n12.185712 0.000000 0.000000\n0.000000 9.471564 0.000000\n-9.207454 0.000000 23.085678\nLi Si H C N\n8 8 152 48 32\ndirect\n0.210729 0.679947 0.498864 Li\n0.210729 0.820053 0.998864 Li\n0.789271 0.320053 0.501136 Li\n0.789271 0.179947 0.001136 Li\n0.068001 0.583263 0.541484 Li\n0.068001 0.916737 0.041484 Li\n0.931999 0.416737 0.458516 Li\n0.931999 0.083263 0.958516 Li\n0.079605 0.540537 0.402306 Si\n0.079605 0.959463 0.902306 Si\n0.920395 0.459463 0.597694 Si\n0.920395 0.040537 0.097694 Si\n0.311451 0.818248 0.600070 Si\n0.311451 0.681752 0.100070 Si\n0.688549 0.181752 0.399930 Si\n0.688549 0.318248 0.899930 Si\n0.165917 0.411499 0.486429 H\n0.165917 0.088501 0.986429 H\n0.834083 0.588501 0.513571 H\n0.834083 0.911499 0.013571 H\n0.110487 0.838077 0.564340 H\n0.110487 0.661923 0.064340 H\n0.889513 0.161923 0.435660 H\n0.889513 0.338077 0.935660 H\n0.119910 0.558452 0.297956 H\n0.119910 0.941548 0.797956 H\n0.880090 0.441548 0.702044 H\n0.880090 0.058452 0.202044 H\n0.197521 0.396630 0.302409 H\n0.197521 0.103370 0.802409 H\n0.802479 0.603370 0.697591 H\n0.802479 0.896630 0.197591 H\n0.041459 0.402881 0.265599 H\n0.041459 0.097119 0.765599 H\n0.958541 0.597119 0.734401 H\n0.958541 0.902881 0.234401 H\n0.080812 0.238918 0.406814 H\n0.080812 0.261082 0.906814 H\n0.919188 0.761082 0.593186 H\n0.919188 0.738918 0.093186 H\n0.018939 0.211521 0.330431 H\n0.018939 0.288479 0.830431 H\n0.981061 0.788479 0.669569 H\n0.981061 0.711521 0.169569 H\n0.174983 0.206368 0.367615 H\n0.174983 0.293632 0.867615 H\n0.825017 0.793632 0.632385 H\n0.825017 0.706368 0.132385 H\n0.814102 0.707948 0.403650 H\n0.814102 0.792052 0.903650 H\n0.185898 0.292052 0.596350 H\n0.185898 0.207948 0.096350 H\n0.888729 0.824658 0.372847 H\n0.888729 0.675342 0.872847 H\n0.111271 0.175342 0.627153 H\n0.111271 0.324658 0.127153 H\n0.965604 0.750403 0.442579 H\n0.965604 0.749597 0.942579 H\n0.034396 0.249597 0.557421 H\n0.034396 0.250403 0.057421 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"nsites": 252,
"nelements": 4,
"elements": [
"Si",
"H",
"C",
"N"
],
"chemical_system": "C-H-N-Si",
"density": 0.8821066430064709,
"density_atomic": 0.0883202368862193,
"volume": 2853.2532167530885,
"volume_molar": 6.818528767940432,
"formula_full": "Si20 H168 C56 N8",
"formula_reduced": "Si5H42(C7N)2",
"formula_anonymous": "A2B5C14D42",
"energy": -1328.75858965,
"energy_per_atom": -5.272851546230159,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1325.87058965,
"band_gap": 4.0648,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:15.968000Z",
"spacegroup": 60
},
{
"id": "mp-1198217",
"created_at": "2022-09-04T14:46:15.232919Z",
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H\n0.591107 0.212481 0.082359 H\n0.215521 0.244827 0.624779 H\n0.784479 0.755173 0.124779 H\n0.744827 0.284479 0.374779 H\n0.255173 0.715521 0.874779 H\n0.755173 0.784479 0.875221 H\n0.244827 0.215521 0.375221 H\n0.284479 0.744827 0.625221 H\n0.715521 0.255173 0.125221 H\n0.222819 0.983319 0.716733 H\n0.777181 0.016681 0.216733 H\n0.483319 0.277181 0.466733 H\n0.516681 0.722819 0.966733 H\n0.016681 0.777181 0.783267 H\n0.983319 0.222819 0.283267 H\n0.277181 0.483319 0.533267 H\n0.722819 0.516681 0.033267 H\n0.236957 0.029246 0.648299 H\n0.763043 0.970754 0.148299 H\n0.529246 0.263043 0.398299 H\n0.470754 0.736957 0.898299 H\n0.970754 0.763043 0.851701 H\n0.029246 0.236957 0.351701 H\n0.263043 0.529246 0.601701 H\n0.736957 0.470754 0.101701 H\n0.093056 0.045433 0.681403 H\n0.906944 0.954567 0.181403 H\n0.545433 0.406944 0.431403 H\n0.454567 0.593056 0.931403 H\n0.954567 0.906944 0.818597 H\n0.045433 0.093056 0.318597 H\n0.406944 0.545433 0.568597 H\n0.593056 0.454567 0.068597 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H\n0.024280 0.720382 0.295102 H\n0.779618 0.524280 0.545102 H\n0.220382 0.475720 0.045102 H\n0.720382 0.024280 0.704898 H\n0.279618 0.975720 0.204898 H\n0.524280 0.779618 0.454898 H\n0.475720 0.220382 0.954898 H\n0.026404 0.157435 0.837938 H\n0.973596 0.842565 0.337938 H\n0.657435 0.473596 0.587938 H\n0.342565 0.526404 0.087938 H\n0.842565 0.973596 0.662062 H\n0.157435 0.026404 0.162062 H\n0.473596 0.657435 0.412062 H\n0.526404 0.342565 0.912062 H\n0.472814 0.080801 0.724481 H\n0.527186 0.919199 0.224481 H\n0.580801 0.027186 0.474481 H\n0.419199 0.972814 0.974481 H\n0.919199 0.527186 0.775519 H\n0.080801 0.472814 0.275519 H\n0.027186 0.580801 0.525519 H\n0.972814 0.419199 0.025519 H\n0.449126 0.938650 0.759611 H\n0.550874 0.061350 0.259611 H\n0.438650 0.050874 0.509611 H\n0.561350 0.949126 0.009611 H\n0.061350 0.550874 0.740389 H\n0.938650 0.449126 0.240389 H\n0.050874 0.438650 0.490389 H\n0.949126 0.561350 0.990389 H\n0.537622 0.061698 0.789189 H\n0.462378 0.938302 0.289189 H\n0.561698 0.962378 0.539189 H\n0.438302 0.037622 0.039189 H\n0.938302 0.462378 0.710811 H\n0.061698 0.537622 0.210811 H\n0.962378 0.561698 0.460811 H\n0.037622 0.438302 0.960811 H\n0.220932 0.066725 0.853285 H\n0.779068 0.933275 0.353285 H\n0.566725 0.279068 0.603285 H\n0.433275 0.720932 0.103285 H\n0.933275 0.779068 0.646715 H\n0.066725 0.220932 0.146715 H\n0.279068 0.566725 0.396715 H\n0.720932 0.433275 0.896715 H\n0.380225 0.050014 0.869442 H\n0.619775 0.949986 0.369442 H\n0.550014 0.119775 0.619442 H\n0.449986 0.880225 0.119442 H\n0.949986 0.619775 0.630558 H\n0.050014 0.380225 0.130558 H\n0.119775 0.550014 0.380558 H\n0.880225 0.449986 0.880558 H\n0.301899 0.931798 0.832790 H\n0.698101 0.068202 0.332790 H\n0.431798 0.198101 0.582790 H\n0.568202 0.801899 0.082790 H\n0.068202 0.698101 0.667210 H\n0.931798 0.301899 0.167210 H\n0.198101 0.431798 0.417210 H\n0.801899 0.568202 0.917210 H\n0.191977 0.272759 0.665871 C\n0.808023 0.727241 0.165871 C\n0.772759 0.308023 0.415871 C\n0.227241 0.691977 0.915871 C\n0.727241 0.808023 0.834129 C\n0.272759 0.191977 0.334129 C\n0.308023 0.772759 0.584129 C\n0.691977 0.227241 0.084129 C\n0.194010 0.051809 0.687019 C\n0.805990 0.948191 0.187019 C\n0.551809 0.305990 0.437019 C\n0.448191 0.694010 0.937019 C\n0.948191 0.805990 0.812981 C\n0.051809 0.194010 0.312981 C\n0.305990 0.551809 0.562981 C\n0.694010 0.448191 0.062981 C\n0.189841 0.346329 0.846188 C\n0.810159 0.653671 0.346188 C\n0.846329 0.310159 0.596188 C\n0.153671 0.689841 0.096188 C\n0.653671 0.810159 0.653812 C\n0.346329 0.189841 0.153812 C\n0.310159 0.846329 0.403812 C\n0.689841 0.153671 0.903812 C\n0.045991 0.207032 0.800294 C\n0.954009 0.792968 0.300294 C\n0.707032 0.454009 0.550294 C\n0.292968 0.545991 0.050294 C\n0.792968 0.954009 0.699706 C\n0.207032 0.045991 0.199706 C\n0.454009 0.707032 0.449706 C\n0.545991 0.292968 0.949706 C\n0.457091 0.039678 0.763926 C\n0.542909 0.960322 0.263926 C\n0.539678 0.042909 0.513926 C\n0.460322 0.957091 0.013926 C\n0.960322 0.542909 0.736074 C\n0.039678 0.457091 0.236074 C\n0.042909 0.539678 0.486074 C\n0.957091 0.460322 0.986074 C\n0.309643 0.032485 0.838464 C\n0.690357 0.967515 0.338464 C\n0.532485 0.190357 0.588464 C\n0.467515 0.809643 0.088464 C\n0.967515 0.690357 0.661536 C\n0.032485 0.309643 0.161536 C\n0.190357 0.532485 0.411536 C\n0.809643 0.467515 0.911536 C\n0.709395 0.290605 0.750000 Br\n0.290605 0.709395 0.250000 Br\n0.790605 0.790605 0.500000 Br\n0.209395 0.209395 -0.000000 Br\n0.336951 0.663049 0.750000 Br\n0.663049 0.336951 0.250000 Br\n0.163049 0.163049 0.500000 Br\n0.836951 0.836951 -0.000000 Br\n0.230956 0.176102 0.703141 N\n0.769044 0.823898 0.203141 N\n0.676102 0.269044 0.453141 N\n0.323898 0.730956 0.953141 N\n0.823898 0.769044 0.796859 N\n0.176102 0.230956 0.296859 N\n0.269044 0.676102 0.546859 N\n0.730956 0.323898 0.046859 N\n0.169064 0.262038 0.801445 N\n0.830936 0.737962 0.301445 N\n0.762038 0.330936 0.551445 N\n0.237962 0.669064 0.051445 N\n0.737962 0.830936 0.698555 N\n0.262038 0.169064 0.198555 N\n0.330936 0.762038 0.448555 N\n0.669064 0.237962 0.948555 N\n0.344118 0.088997 0.787719 N\n0.655882 0.911003 0.287719 N\n0.588997 0.155882 0.537719 N\n0.411003 0.844118 0.037719 N\n0.911003 0.655882 0.712281 N\n0.088997 0.344118 0.212281 N\n0.155882 0.588997 0.462281 N\n0.844118 0.411003 0.962281 N\n0.375111 0.321642 0.757182 O\n0.624889 0.678358 0.257182 O\n0.821642 0.124889 0.507182 O\n0.178358 0.875111 0.007182 O\n0.678358 0.624889 0.742818 O\n0.321642 0.375111 0.242818 O\n0.124889 0.821642 0.492818 O\n0.875111 0.178358 0.992818 O\n0.515250 0.468710 0.677673 O\n0.484750 0.531290 0.177673 O\n0.968710 0.984750 0.427673 O\n0.031290 0.015250 0.927673 O\n0.531290 0.484750 0.822327 O\n0.468710 0.515250 0.322327 O\n0.984750 0.968710 0.572327 O\n0.015250 0.031290 0.072327 O\n",
"nsites": 252,
"nelements": 7,
"elements": [
"U",
"P",
"H",
"C",
"Br",
"N",
"O"
],
"chemical_system": "Br-C-H-N-O-P-U",
"density": 1.7878132037083094,
"density_atomic": 0.08605122660809972,
"volume": 2928.4881800427474,
"volume_molar": 6.99832064849748,
"formula_full": "U4 P8 H144 C48 Br8 N24 O16",
"formula_reduced": "UP2H36C12Br2(N3O2)2",
"formula_anonymous": "AB2C2D4E6F12G36",
"energy": -1442.67608779,
"energy_per_atom": -5.724905110277779,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1418.74808779,
"band_gap": 1.5625,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004275,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:46.591000Z",
"spacegroup": 92
},
{
"id": "mp-1205290",
"created_at": "2022-09-04T14:46:59.423611Z",
"structure_string": "Zn216 Ru36\n1.0\n15.625550 0.000000 0.000000\n0.000000 15.625550 0.000000\n0.000000 0.000000 15.625550\nZn Ru\n216 36\ndirect\n0.113881 0.452543 0.474951 Zn\n0.386119 0.547457 0.974951 Zn\n0.886119 0.952543 0.025049 Zn\n0.613881 0.047457 0.525049 Zn\n0.452543 0.474951 0.113881 Zn\n0.547457 0.974951 0.386119 Zn\n0.952543 0.025049 0.886119 Zn\n0.047457 0.525049 0.613881 Zn\n0.474951 0.113881 0.452543 Zn\n0.974951 0.386119 0.547457 Zn\n0.025049 0.886119 0.952543 Zn\n0.525049 0.613881 0.047457 Zn\n0.636119 0.275049 0.297457 Zn\n0.363881 0.775049 0.202543 Zn\n0.863881 0.724951 0.797457 Zn\n0.136119 0.224951 0.702543 Zn\n0.297457 0.636119 0.275049 Zn\n0.202543 0.363881 0.775049 Zn\n0.797457 0.863881 0.724951 Zn\n0.702543 0.136119 0.224951 Zn\n0.275049 0.297457 0.636119 Zn\n0.775049 0.202543 0.363881 Zn\n0.724951 0.797457 0.863881 Zn\n0.224951 0.702543 0.136119 Zn\n0.148634 0.036823 0.686905 Zn\n0.351367 0.963177 0.186905 Zn\n0.851367 0.536823 0.813095 Zn\n0.648633 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Zn\n0.740023 0.463195 0.147865 Zn\n0.259977 0.963195 0.352135 Zn\n0.240023 0.036805 0.852135 Zn\n0.759977 0.536805 0.647865 Zn\n0.463195 0.147865 0.740023 Zn\n0.963195 0.352135 0.259977 Zn\n0.036805 0.852135 0.240023 Zn\n0.536805 0.647865 0.759977 Zn\n0.602135 0.286805 0.009977 Zn\n0.397865 0.786805 0.490023 Zn\n0.897865 0.713195 0.509977 Zn\n0.102135 0.213195 0.990023 Zn\n0.009977 0.602135 0.286805 Zn\n0.490023 0.397865 0.786805 Zn\n0.509977 0.897865 0.713195 Zn\n0.990023 0.102135 0.213195 Zn\n0.286805 0.009977 0.602135 Zn\n0.786805 0.490023 0.397865 Zn\n0.713195 0.509977 0.897865 Zn\n0.213195 0.990023 0.102135 Zn\n0.134588 0.013605 0.474597 Zn\n0.365412 0.986395 0.974597 Zn\n0.865412 0.513605 0.025403 Zn\n0.634588 0.486395 0.525403 Zn\n0.013605 0.474597 0.134588 Zn\n0.986395 0.974597 0.365412 Zn\n0.513605 0.025403 0.865412 Zn\n0.486395 0.525403 0.634588 Zn\n0.474597 0.134588 0.013605 Zn\n0.974597 0.365412 0.986395 Zn\n0.025403 0.865412 0.513605 Zn\n0.525403 0.634588 0.486395 Zn\n0.615412 0.275403 0.736395 Zn\n0.384588 0.775403 0.763605 Zn\n0.884588 0.724597 0.236395 Zn\n0.115412 0.224597 0.263605 Zn\n0.736395 0.615412 0.275403 Zn\n0.763605 0.384588 0.775403 Zn\n0.236395 0.884588 0.724597 Zn\n0.263605 0.115412 0.224597 Zn\n0.275403 0.736395 0.615412 Zn\n0.775403 0.763605 0.384588 Zn\n0.724597 0.236395 0.884588 Zn\n0.224597 0.263605 0.115412 Zn\n0.819014 0.930986 0.375000 Zn\n0.680986 0.069014 0.875000 Zn\n0.180986 0.430986 0.125000 Zn\n0.319014 0.569014 0.625000 Zn\n0.930986 0.375000 0.819014 Zn\n0.069014 0.875000 0.680986 Zn\n0.430986 0.125000 0.180986 Zn\n0.569014 0.625000 0.319014 Zn\n0.375000 0.819014 0.930986 Zn\n0.875000 0.680986 0.069014 Zn\n0.125000 0.180986 0.430986 Zn\n0.625000 0.319014 0.569014 Zn\n0.701532 0.048468 0.375000 Zn\n0.798468 0.951532 0.875000 Zn\n0.298468 0.548468 0.125000 Zn\n0.201532 0.451532 0.625000 Zn\n0.048468 0.375000 0.701532 Zn\n0.951532 0.875000 0.798468 Zn\n0.548468 0.125000 0.298468 Zn\n0.451532 0.625000 0.201532 Zn\n0.375000 0.701532 0.048468 Zn\n0.875000 0.798468 0.951532 Zn\n0.125000 0.298468 0.548468 Zn\n0.625000 0.201532 0.451532 Zn\n0.974561 0.775439 0.375000 Zn\n0.525439 0.224561 0.875000 Zn\n0.025439 0.275439 0.125000 Zn\n0.474561 0.724561 0.625000 Zn\n0.775439 0.375000 0.974561 Zn\n0.224561 0.875000 0.525439 Zn\n0.275439 0.125000 0.025439 Zn\n0.724561 0.625000 0.474561 Zn\n0.375000 0.974561 0.775439 Zn\n0.875000 0.525439 0.224561 Zn\n0.125000 0.025439 0.275439 Zn\n0.625000 0.474561 0.724561 Zn\n0.167360 0.582640 0.375000 Zn\n0.332640 0.417360 0.875000 Zn\n0.832640 0.082640 0.125000 Zn\n0.667360 0.917360 0.625000 Zn\n0.582640 0.375000 0.167360 Zn\n0.417360 0.875000 0.332640 Zn\n0.082640 0.125000 0.832640 Zn\n0.917360 0.625000 0.667360 Zn\n0.375000 0.167360 0.582640 Zn\n0.875000 0.332640 0.417360 Zn\n0.125000 0.832640 0.082640 Zn\n0.625000 0.667360 0.917360 Zn\n0.209579 0.150331 0.575548 Ru\n0.290421 0.849669 0.075548 Ru\n0.790421 0.650331 0.924452 Ru\n0.709579 0.349669 0.424452 Ru\n0.150331 0.575548 0.209579 Ru\n0.849669 0.075548 0.290421 Ru\n0.650331 0.924452 0.790421 Ru\n0.349669 0.424452 0.709579 Ru\n0.575548 0.209579 0.150331 Ru\n0.075548 0.290421 0.849669 Ru\n0.924452 0.790421 0.650331 Ru\n0.424452 0.709579 0.349669 Ru\n0.540421 0.174452 0.599669 Ru\n0.459579 0.674452 0.900331 Ru\n0.959579 0.825548 0.099669 Ru\n0.040421 0.325548 0.400331 Ru\n0.599669 0.540421 0.174452 Ru\n0.900331 0.459579 0.674452 Ru\n0.099669 0.959579 0.825548 Ru\n0.400331 0.040421 0.325548 Ru\n0.174452 0.599669 0.540421 Ru\n0.674452 0.900331 0.459579 Ru\n0.825548 0.099669 0.959579 Ru\n0.325548 0.400331 0.040421 Ru\n0.126769 0.873231 0.373231 Ru\n0.373231 0.126769 0.873231 Ru\n0.873231 0.373231 0.126769 Ru\n0.626769 0.626769 0.626769 Ru\n0.623231 0.376769 0.876769 Ru\n0.376769 0.876769 0.623231 Ru\n0.876769 0.623231 0.376769 Ru\n0.123231 0.123231 0.123231 Ru\n0.875000 0.125000 0.625000 Ru\n0.625000 0.875000 0.125000 Ru\n0.125000 0.625000 0.875000 Ru\n0.375000 0.375000 0.375000 Ru\n",
"nsites": 252,
"nelements": 2,
"elements": [
"Zn",
"Ru"
],
"chemical_system": "Ru-Zn",
"density": 7.733105527542855,
"density_atomic": 0.06605331252466642,
"volume": 3815.100111836104,
"volume_molar": 9.117091224987604,
"formula_full": "Zn216 Ru36",
"formula_reduced": "Zn6Ru",
"formula_anonymous": "AB6",
"energy": -642.24384941,
"energy_per_atom": -2.5485867040079366,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -642.24384941,
"band_gap": 0.0111000000000003,
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"is_magnetic": false,
"total_magnetization": 0.0319146,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:47.523000Z",
"spacegroup": 213
},
{
"id": "mp-1199795",
"created_at": "2022-09-04T14:39:25.151844Z",
"structure_string": "B32 P8 H156 Rh4 C52\n1.0\n0.000000 -10.285745 0.000000\n-14.610895 0.000000 7.929210\n-0.042574 0.000000 -17.173058\nB P H Rh C\n32 8 156 4 52\ndirect\n0.713309 0.400569 0.581044 B\n0.786691 0.900569 0.081044 B\n0.286691 0.599431 0.418956 B\n0.213309 0.099431 0.918956 B\n0.711867 0.544556 0.655101 B\n0.788133 0.044556 0.155101 B\n0.288133 0.455444 0.344899 B\n0.211867 0.955444 0.844899 B\n0.538854 0.532645 0.664610 B\n0.961146 0.032645 0.164610 B\n0.461146 0.467355 0.335390 B\n0.038854 0.967355 0.835390 B\n0.540240 0.408838 0.601206 B\n0.959760 0.908838 0.101206 B\n0.459760 0.591162 0.398794 B\n0.040240 0.091162 0.898794 B\n0.646374 0.557901 0.754772 B\n0.853626 0.057901 0.254772 B\n0.353626 0.442099 0.245228 B\n0.146374 0.942099 0.745228 B\n0.529813 0.464281 0.719466 B\n0.970187 0.964281 0.219466 B\n0.470187 0.535719 0.280534 B\n0.029813 0.035719 0.780534 B\n0.647838 0.373777 0.660493 B\n0.852162 0.873777 0.160493 B\n0.352162 0.626223 0.339507 B\n0.147838 0.126223 0.839507 B\n0.671097 0.461463 0.770308 B\n0.828903 0.961463 0.270308 B\n0.328903 0.538537 0.229692 B\n0.171097 0.038537 0.729692 B\n0.973048 0.589951 0.800052 P\n0.526952 0.089951 0.300052 P\n0.026952 0.410049 0.199948 P\n0.473048 0.910049 0.699948 P\n0.976029 0.338959 0.660919 P\n0.523971 0.838959 0.160919 P\n0.023971 0.661041 0.339081 P\n0.476029 0.161041 0.839081 P\n0.607461 0.479747 0.513762 H\n0.892539 0.979747 0.013762 H\n0.392539 0.520253 0.486238 H\n0.107461 0.020253 0.986238 H\n0.770900 0.348743 0.515559 H\n0.729100 0.848743 0.015559 H\n0.229100 0.651257 0.484441 H\n0.270900 0.151257 0.984441 H\n0.768806 0.602494 0.646100 H\n0.731194 0.102494 0.146100 H\n0.231194 0.397506 0.353900 H\n0.268806 0.897506 0.853900 H\n0.453179 0.582752 0.667598 H\n0.046821 0.082752 0.167598 H\n0.546821 0.417248 0.332402 H\n0.953179 0.917248 0.832402 H\n0.455698 0.361025 0.554079 H\n0.044302 0.861025 0.054079 H\n0.544302 0.638975 0.445921 H\n0.955698 0.138975 0.945921 H\n0.642999 0.630665 0.820719 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H\n0.918786 0.238281 0.510763 H\n0.581214 0.738281 0.010763 H\n0.081214 0.761719 0.489237 H\n0.418786 0.261719 0.989237 H\n0.101557 0.150169 0.542376 H\n0.398443 0.650169 0.042376 H\n0.898443 0.849831 0.457624 H\n0.601557 0.349831 0.957624 H\n0.961300 0.084781 0.492147 H\n0.538700 0.584781 0.992147 H\n0.038700 0.915219 0.507853 H\n0.461300 0.415219 0.007853 H\n0.989208 0.126298 0.606854 H\n0.510792 0.626298 0.106854 H\n0.010792 0.873702 0.393146 H\n0.489208 0.373702 0.893146 H\n0.090328 0.256605 0.723767 H\n0.409672 0.756605 0.223767 H\n0.909672 0.743395 0.276233 H\n0.590328 0.243395 0.776233 H\n0.064922 0.372306 0.802467 H\n0.435078 0.872306 0.302467 H\n0.935078 0.627694 0.197533 H\n0.564922 0.127694 0.697533 H\n0.827088 0.338040 0.814282 H\n0.672912 0.838040 0.314282 H\n0.172912 0.661960 0.185718 H\n0.327088 0.161960 0.685718 H\n0.931919 0.267389 0.839085 H\n0.568081 0.767389 0.339085 H\n0.068081 0.732611 0.160915 H\n0.431919 0.232611 0.660915 H\n0.852752 0.222070 0.735405 H\n0.647248 0.722070 0.235405 H\n0.147248 0.777930 0.264595 H\n0.352752 0.277930 0.764595 H\n0.832427 0.465568 0.703791 Rh\n0.667573 0.965568 0.203791 Rh\n0.167573 0.534432 0.296209 Rh\n0.332427 0.034432 0.796209 Rh\n0.621964 0.475486 0.574514 C\n0.878036 0.975486 0.074514 C\n0.378036 0.524514 0.425486 C\n0.121964 0.024514 0.925486 C\n0.966338 0.690471 0.781690 C\n0.533662 0.190471 0.281690 C\n0.033662 0.309529 0.218310 C\n0.466338 0.809529 0.718310 C\n0.034906 0.677480 0.697502 C\n0.465094 0.177480 0.197502 C\n0.965094 0.322520 0.302498 C\n0.534906 0.822520 0.802498 C\n0.150423 0.575775 0.808507 C\n0.349577 0.075775 0.308507 C\n0.849577 0.424225 0.191493 C\n0.650423 0.924225 0.691493 C\n0.227167 0.660119 0.873266 C\n0.272833 0.160119 0.373266 C\n0.772833 0.339881 0.126734 C\n0.727167 0.839881 0.626734 C\n0.918152 0.638794 0.915886 C\n0.581848 0.138794 0.415886 C\n0.081848 0.361206 0.084114 C\n0.418152 0.861206 0.584114 C\n0.938216 0.576508 0.957637 C\n0.561784 0.076508 0.457637 C\n0.061784 0.423492 0.042363 C\n0.438216 0.923492 0.542363 C\n0.136326 0.351023 0.619944 C\n0.363674 0.851023 0.119944 C\n0.863674 0.648977 0.380056 C\n0.636326 0.148977 0.880056 C\n0.127789 0.387751 0.553592 C\n0.372211 0.887751 0.053592 C\n0.872211 0.612249 0.446408 C\n0.627789 0.112249 0.946408 C\n0.919398 0.228796 0.569979 C\n0.580602 0.728796 0.069979 C\n0.080602 0.771204 0.430021 C\n0.419398 0.271204 0.930021 C\n0.997604 0.143538 0.552768 C\n0.502396 0.643538 0.052768 C\n0.002396 0.856462 0.447232 C\n0.497604 0.356462 0.947232 C\n0.017058 0.311393 0.750089 C\n0.482942 0.811393 0.250089 C\n0.982942 0.688607 0.249911 C\n0.517058 0.188607 0.749911 C\n0.900252 0.283469 0.786918 C\n0.599748 0.783469 0.286918 C\n0.099748 0.716531 0.213082 C\n0.400252 0.216531 0.713082 C\n",
"nsites": 252,
"nelements": 5,
"elements": [
"B",
"P",
"H",
"Rh",
"C"
],
"chemical_system": "B-C-H-P-Rh",
"density": 1.1483339593405426,
"density_atomic": 0.0975116322124056,
"volume": 2584.3070645261964,
"volume_molar": 6.1758178212853805,
"formula_full": "B32 P8 H156 Rh4 C52",
"formula_reduced": "B8P2H39RhC13",
"formula_anonymous": "AB2C8D13E39",
"energy": -1336.83883137,
"energy_per_atom": -5.3049159975,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1336.83883137,
"band_gap": 2.2831,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 8.98e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:28.317000Z",
"spacegroup": 14
}
]
}