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{
"id": "mp-1194839",
"created_at": "2022-09-04T14:41:17.906079Z",
"structure_string": "P24 Rh8 W16 O120\n1.0\n-0.001173 -0.000000 -9.629372\n0.000000 -13.017582 -0.000000\n-18.419193 6.508791 3.985111\nP Rh W O\n24 8 16 120\ndirect\n0.916267 0.422652 0.266323 P\n0.583733 0.156329 0.733677 P\n0.083733 0.577348 0.733677 P\n0.416267 0.843671 0.266323 P\n0.936625 0.908514 0.274176 P\n0.563375 0.634338 0.725824 P\n0.063375 0.091486 0.725824 P\n0.436625 0.365662 0.274176 P\n0.549741 0.140530 0.230116 P\n0.950259 0.910414 0.769884 P\n0.450259 0.859470 0.769884 P\n0.049741 0.089586 0.230116 P\n0.737084 0.934743 0.507953 P\n0.762916 0.426790 0.492047 P\n0.262916 0.065257 0.492047 P\n0.237084 0.573210 0.507953 P\n0.089383 0.581503 0.228747 P\n0.410617 0.352756 0.771253 P\n0.910617 0.418497 0.771253 P\n0.589383 0.647244 0.228747 P\n0.750000 0.928624 -0.000000 P\n0.250000 0.071376 -0.000000 P\n0.750000 0.431327 0.000000 P\n0.250000 0.568673 0.000000 P\n0.502666 0.257200 0.489827 Rh\n0.997334 0.767373 0.510173 Rh\n0.497334 0.742800 0.510173 Rh\n0.002666 0.232627 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O\n0.660382 0.743247 0.089005 O\n0.839618 0.654243 0.910995 O\n0.339618 0.256753 0.910995 O\n0.160382 0.345757 0.089005 O\n0.653597 0.235464 0.065627 O\n0.846403 0.169838 0.934373 O\n0.346403 0.764536 0.934373 O\n0.153597 0.830162 0.065627 O\n",
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"elements": [
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"density": 4.622888702867339,
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"volume": 2308.9276845484887,
"volume_molar": 8.276599714888023,
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"formula_reduced": "P3RhW2O15",
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"energy": -1373.2500472799998,
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"updated_at": "2021-11-28T01:35:14.909000Z",
"spacegroup": 15
},
{
"id": "mp-1201038",
"created_at": "2022-09-04T14:40:31.167918Z",
"structure_string": "K4 Na4 Al24 Si24 H16 O96\n1.0\n5.182626 -0.000017 -0.490040\n0.000210 18.077672 0.001609\n-0.031131 0.000008 19.890393\nK Na Al Si H O\n4 4 24 24 16 96\ndirect\n0.999912 0.451476 0.750016 K\n0.000007 0.045776 0.250040 K\n0.499919 0.801180 0.250066 K\n0.999963 0.952286 0.750039 K\n0.499622 0.213789 0.750198 Na\n0.499785 0.288263 0.250094 Na\n0.499545 0.710676 0.750201 Na\n0.999955 0.559945 0.250063 Na\n0.250338 0.456732 0.499723 Al\n0.464595 0.369238 0.637169 Al\n0.749553 0.456749 0.000369 Al\n0.535364 0.369320 0.862907 Al\n0.754510 0.043174 0.499286 Al\n0.538543 0.131644 0.361557 Al\n0.245357 0.043201 0.000799 Al\n0.461391 0.131644 0.138505 Al\n0.750338 0.208053 0.498647 Al\n0.249567 0.208073 0.001426 Al\n0.254018 0.292410 0.499520 Al\n0.745902 0.292424 0.000559 Al\n0.252937 0.956373 0.502326 Al\n0.468259 0.868856 0.638949 Al\n0.746985 0.956406 0.997768 Al\n0.531672 0.868926 0.861157 Al\n0.752337 0.542214 0.497670 Al\n0.542685 0.627547 0.360348 Al\n0.247598 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"elements": [
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"density": 2.7823694671022623,
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"volume": 1863.2514164578265,
"volume_molar": 6.679025179272864,
"formula_full": "K4 Na4 Al24 Si24 H16 O96",
"formula_reduced": "KNaAl6Si6(HO6)4",
"formula_anonymous": "ABC4D6E6F24",
"energy": -1261.96551061,
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"updated_at": "2021-11-28T01:34:58.045000Z",
"spacegroup": 3
},
{
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"created_at": "2022-09-04T14:42:05.163417Z",
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{
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H\n0.794966 0.186964 0.118297 H\n0.467812 0.575180 0.080028 H\n0.434778 0.498476 0.732915 H\n0.557717 0.778837 0.480513 H\n0.080028 0.467812 0.575180 H\n0.065222 0.767085 0.001524 H\n0.618297 0.686964 0.294966 H\n0.675174 0.927322 0.829762 H\n0.322677 0.118116 0.977405 H\n0.186964 0.118297 0.794966 H\n0.207307 0.138902 0.568707 H\n0.113022 0.386978 0.250000 H\n0.419972 0.924820 0.032188 H\n0.769344 0.821807 0.207498 H\n0.613022 0.750000 0.886978 H\n0.381884 0.177323 0.522595 H\n0.568707 0.207307 0.138902 H\n0.705034 0.381703 0.313036 H\n0.780031 0.577321 0.118621 H\n0.431293 0.792693 0.861098 H\n0.381703 0.313036 0.705034 H\n0.175174 0.329762 0.427322 H\n0.721163 0.942283 0.019487 H\n0.205034 0.813036 0.881703 H\n0.022595 0.677323 0.881884 H\n0.707498 0.321807 0.269344 H\n0.498476 0.732915 0.434778 H\n0.618621 0.077321 0.280031 H\n0.294966 0.618297 0.686964 H\n0.068707 0.638902 0.707307 H\n0.922679 0.719969 0.381379 H\n0.813036 0.881703 0.205034 H\n0.057717 0.980513 0.278837 H\n0.381379 0.922679 0.719969 H\n0.269344 0.707498 0.321807 H\n0.230656 0.178193 0.792502 H\n0.480513 0.557717 0.778837 H\n0.386978 0.250000 0.113022 H\n0.732915 0.434778 0.498476 H\n0.519487 0.442283 0.221163 H\n0.767085 0.001524 0.065222 H\n0.919972 0.532188 0.424820 H\n0.565222 0.501524 0.267085 H\n0.678193 0.730656 0.292502 H\n0.824826 0.670238 0.572678 H\n0.118621 0.780031 0.577321 H\n0.719969 0.381379 0.922679 H\n0.118297 0.794966 0.186964 H\n0.072678 0.170238 0.324826 H\n0.361098 0.292693 0.931293 H\n0.638902 0.707307 0.068707 H\n0.267085 0.565222 0.501524 H\n0.881379 0.219969 0.422679 H\n0.170238 0.324826 0.072678 H\n0.861098 0.431293 0.792693 H\n0.532188 0.424820 0.919972 H\n0.778837 0.480513 0.557717 H\n0.522595 0.381884 0.177323 H\n0.424820 0.919972 0.532188 H\n0.927422 0.211637 0.507867 C\n0.314602 0.579370 0.760970 C\n0.427422 0.007867 0.711637 C\n0.372209 0.040602 0.953712 C\n0.814602 0.260970 0.079370 C\n0.257402 0.544002 0.121079 C\n0.955998 0.242598 0.378921 C\n0.260970 0.079370 0.814602 C\n0.711637 0.427422 0.007867 C\n0.992133 0.288363 0.572578 C\n0.288363 0.572578 0.992133 C\n0.455998 0.878921 0.742598 C\n0.544002 0.121079 0.257402 C\n0.953712 0.372209 0.040602 C\n0.378921 0.955998 0.242598 C\n0.872209 0.453712 0.540602 C\n0.788363 0.492133 0.072578 C\n0.959398 0.046288 0.627791 C\n0.878921 0.742598 0.455998 C\n0.239030 0.685398 0.420630 C\n0.211637 0.507867 0.927422 C\n0.760970 0.314602 0.579370 C\n0.540602 0.872209 0.453712 C\n0.046288 0.627791 0.959398 C\n0.459398 0.127791 0.546288 C\n0.579370 0.760970 0.314602 C\n0.546288 0.459398 0.127791 C\n0.044002 0.757402 0.621079 C\n0.185398 0.739030 0.920630 C\n0.127791 0.546288 0.459398 C\n0.685398 0.420630 0.239030 C\n0.007867 0.711637 0.427422 C\n0.920630 0.185398 0.739030 C\n0.742598 0.455998 0.878921 C\n0.621079 0.044002 0.757402 C\n0.507867 0.927422 0.211637 C\n0.453712 0.540602 0.872209 C\n0.739030 0.920630 0.185398 C\n0.627791 0.959398 0.046288 C\n0.420630 0.239030 0.685398 C\n0.040602 0.953712 0.372209 C\n0.079370 0.814602 0.260970 C\n0.121079 0.257402 0.544002 C\n0.572578 0.992133 0.288363 C\n0.757402 0.621079 0.044002 C\n0.242598 0.378921 0.955998 C\n0.492133 0.072578 0.788363 C\n0.072578 0.788363 0.492133 C\n",
"nsites": 168,
"nelements": 3,
"elements": [
"Ga",
"H",
"C"
],
"chemical_system": "C-Ga-H",
"density": 1.1465002379921703,
"density_atomic": 0.10452171674514728,
"volume": 1607.3214756855768,
"volume_molar": 5.761616769731822,
"formula_full": "Ga6 H114 C48",
"formula_reduced": "GaH19C8",
"formula_anonymous": "AB8C19",
"energy": -868.6775018,
"energy_per_atom": -5.17069941547619,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -868.6775018,
"band_gap": 3.4711,
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"total_magnetization": 0.0001372,
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"updated_at": "2021-11-28T01:35:37.940000Z",
"spacegroup": 167
},
{
"id": "mp-758918",
"created_at": "2022-09-04T14:40:43.519673Z",
"structure_string": "Li24 Cu24 P24 O96\n1.0\n4.976581 -8.619691 0.000000\n4.976581 8.619691 0.000000\n0.000000 0.000000 22.812923\nLi Cu P O\n24 24 24 96\ndirect\n0.024109 0.940721 0.418012 Li\n0.062424 0.553872 0.917012 Li\n0.060977 0.510238 0.253395 Li\n0.019380 0.484286 0.587822 Li\n0.464906 0.980620 0.921156 Li\n0.449261 0.939023 0.586728 Li\n0.059279 0.083387 0.084679 Li\n0.491448 0.937576 0.250346 Li\n0.083387 0.024109 0.251345 Li\n0.446128 0.508552 0.583679 Li\n0.489762 0.550739 0.920062 Li\n0.515714 0.535094 0.254489 Li\n0.484286 0.464906 0.754489 Li\n0.510238 0.449261 0.420062 Li\n0.553872 0.491448 0.083679 Li\n0.916613 0.975891 0.751345 Li\n0.508552 0.062424 0.750346 Li\n0.940721 0.916613 0.584679 Li\n0.550739 0.060977 0.086728 Li\n0.535094 0.019380 0.421156 Li\n0.980620 0.515714 0.087822 Li\n0.939023 0.489762 0.753395 Li\n0.937576 0.446128 0.417012 Li\n0.975891 0.059279 0.918012 Li\n0.144556 0.832309 0.684013 Cu\n0.192969 0.891853 0.009714 Cu\n0.181193 0.783569 0.378880 Cu\n0.108147 0.301115 0.676381 Cu\n0.327693 0.675348 0.815341 Cu\n0.324652 0.652345 0.482008 Cu\n0.347655 0.672307 0.148675 Cu\n0.167691 0.312247 0.350680 Cu\n0.216431 0.397623 0.045547 Cu\n0.602377 0.818807 0.712214 Cu\n0.301115 0.192969 0.843048 Cu\n0.312247 0.144556 0.517347 Cu\n0.687753 0.855444 0.017347 Cu\n0.698885 0.807031 0.343048 Cu\n0.397623 0.181193 0.212214 Cu\n0.783569 0.602377 0.545547 Cu\n0.832309 0.687753 0.850680 Cu\n0.652345 0.327693 0.648675 Cu\n0.675348 0.347655 0.982008 Cu\n0.672307 0.324652 0.315341 Cu\n0.891853 0.698885 0.176381 Cu\n0.818807 0.216431 0.878880 Cu\n0.807031 0.108147 0.509714 Cu\n0.855444 0.167691 0.184013 Cu\n0.176854 0.853197 0.814764 P\n0.127887 0.778934 0.507981 P\n0.225959 0.887737 0.145658 P\n0.112263 0.338222 0.812324 P\n0.328197 0.688471 0.008162 P\n0.146803 0.323657 0.481431 P\n0.311529 0.639726 0.674828 P\n0.360274 0.671803 0.341495 P\n0.221066 0.348953 0.174648 P\n0.651047 0.872113 0.841315 P\n0.338222 0.225959 0.978991 P\n0.323657 0.176854 0.648097 P\n0.676343 0.823146 0.148097 P\n0.661778 0.774041 0.478991 P\n0.348953 0.127887 0.341315 P\n0.778934 0.651047 0.674648 P\n0.639726 0.328197 0.841495 P\n0.688471 0.360274 0.174828 P\n0.853197 0.676343 0.981431 P\n0.671803 0.311529 0.508162 P\n0.887737 0.661778 0.312324 P\n0.774041 0.112263 0.645658 P\n0.872113 0.221066 0.007981 P\n0.823146 0.146803 0.314764 P\n0.014658 0.713399 0.800702 O\n0.152131 0.977057 0.846211 O\n0.017142 0.688022 0.559044 O\n0.131007 0.935590 0.495825 O\n0.197254 0.996679 0.186284 O\n0.075700 0.729672 0.134777 O\n0.067391 0.672913 0.452591 O\n0.268477 0.912718 0.755743 O\n0.287619 0.970165 0.086188 O\n0.154340 0.634014 0.681608 O\n0.208659 0.714381 0.974380 O\n0.277993 0.815780 0.856627 O\n0.211382 0.651727 0.312851 O\n0.293526 0.813583 0.523616 O\n0.029835 0.317454 0.752855 O\n0.353880 0.863147 0.174377 O\n0.136853 0.490733 0.841043 O\n0.003321 0.200574 0.852950 O\n0.087282 0.355759 0.422409 O\n0.022943 0.175073 0.512878 O\n0.250179 0.612225 0.069660 O\n0.064410 0.195417 0.162492 O\n0.184220 0.462213 0.523293 O\n0.186417 0.479943 0.190282 O\n0.362046 0.749821 0.402993 O\n0.285619 0.494277 0.641047 O\n0.387775 0.637954 0.736327 O\n0.348273 0.559654 0.979518 O\n0.440346 0.788618 0.646185 O\n0.479674 0.845660 0.014942 O\n0.365986 0.520326 0.348275 O\n0.175073 0.152131 0.679544 O\n0.200574 0.197254 0.019617 O\n0.270328 0.346028 0.801444 O\n0.327087 0.394478 0.119258 O\n0.505723 0.791341 0.307714 O\n0.195417 0.131007 0.329158 O\n0.286601 0.301259 0.467369 O\n0.311978 0.329120 0.225711 O\n0.520057 0.706474 0.856949 O\n0.605522 0.932609 0.785925 O\n0.537787 0.722007 0.189960 O\n0.317454 0.287619 0.919522 O\n0.670880 0.982858 0.892377 O\n0.509267 0.646120 0.507710 O\n0.355759 0.268477 0.589076 O\n0.653972 0.924300 0.468110 O\n0.698741 0.985342 0.134035 O\n0.301259 0.014658 0.634035 O\n0.346028 0.075700 0.968110 O\n0.644241 0.731523 0.089076 O\n0.490733 0.353880 0.007710 O\n0.329120 0.017142 0.392377 O\n0.682546 0.712381 0.419522 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O\n0.712381 0.029835 0.586188 O\n0.731523 0.087282 0.255743 O\n0.932609 0.327087 0.952591 O\n0.924300 0.270328 0.634777 O\n0.802746 0.003321 0.686284 O\n0.868993 0.064410 0.995825 O\n0.982858 0.311978 0.059044 O\n0.847869 0.022943 0.346211 O\n0.985342 0.286601 0.300702 O\n",
"nsites": 168,
"nelements": 4,
"elements": [
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"Cu",
"P",
"O"
],
"chemical_system": "Cu-Li-O-P",
"density": 3.3691112734992785,
"density_atomic": 0.08583720678008969,
"volume": 1957.1932300920157,
"volume_molar": 7.015769717936421,
"formula_full": "Li24 Cu24 P24 O96",
"formula_reduced": "LiCuPO4",
"formula_anonymous": "ABCD4",
"energy": -1106.77156362,
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"energy_uncorrected": -1040.81956362,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:08.034000Z",
"spacegroup": 170
},
{
"id": "mp-651406",
"created_at": "2022-09-04T14:46:53.609035Z",
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0.023159 C\n0.526157 0.343351 0.945743 C\n0.744976 0.670889 0.848490 C\n0.078971 0.764770 0.220093 C\n0.692673 0.486737 0.850950 C\n0.265818 0.639841 0.719898 C\n0.177465 0.245487 0.349818 C\n0.734514 0.358345 0.278667 C\n0.929033 0.265321 0.475608 C\n0.288283 0.982103 0.654098 C\n0.650413 0.593660 0.560284 C\n0.632289 0.804782 0.647443 C\n0.421743 0.102120 0.943629 C\n0.262493 0.326051 0.523008 C\n0.091830 0.532878 0.439821 C\n0.013595 0.344590 0.647336 C\n0.601932 0.023972 0.445350 C\n0.070386 0.734563 0.522835 C\n0.157958 0.865497 0.852674 C\n0.285774 0.866499 0.321803 C\n0.546724 0.712582 0.475358 C\n0.102878 0.677878 0.847673 C\n0.545775 0.216200 0.179162 C\n0.262888 0.697070 0.523679 C\n0.578566 0.897774 0.054886 C\n0.739017 0.303919 0.476916 C\n0.368576 0.536082 0.822516 C\n0.212194 0.430967 0.977184 C\n0.921922 0.236462 0.779437 C\n0.819783 0.756008 0.651173 C\n0.520629 0.134753 0.846376 C\n0.453013 0.783087 0.820761 C\n0.714879 0.019102 0.347838 C\n0.253518 0.328640 0.150036 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"updated_at": "2021-11-28T01:37:40.135000Z",
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{
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},
{
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"structure_string": "Rb48 Zn24 Br96\n1.0\n-13.691085 0.000000 7.886810\n0.012701 0.000000 -15.810786\n0.000000 -29.672565 0.000000\nRb Zn Br\n48 24 96\ndirect\n0.451735 0.171210 0.247190 Rb\n0.451735 0.671210 0.752810 Rb\n0.976965 0.165575 0.914558 Rb\n0.976965 0.665575 0.085442 Rb\n0.024862 0.815418 0.253927 Rb\n0.024862 0.315418 0.746073 Rb\n0.965264 0.669316 0.419548 Rb\n0.965264 0.169316 0.580452 Rb\n0.469906 0.672510 0.087670 Rb\n0.469906 0.172510 0.912330 Rb\n0.317185 0.400017 0.873655 Rb\n0.317185 0.900017 0.126345 Rb\n0.468172 0.668562 0.422252 Rb\n0.468172 0.168562 0.577748 Rb\n0.949779 0.168767 0.245117 Rb\n0.949779 0.668767 0.754883 Rb\n0.551754 0.313266 0.412962 Rb\n0.551754 0.813266 0.587038 Rb\n0.816913 0.408106 0.209675 Rb\n0.816913 0.908106 0.790325 Rb\n0.192643 0.097667 0.042091 Rb\n0.192643 0.597667 0.957909 Rb\n0.842274 0.901208 0.456812 Rb\n0.842274 0.401208 0.543188 Rb\n0.034145 0.316148 0.078595 Rb\n0.034145 0.816148 0.921405 Rb\n0.328403 0.889869 0.457877 Rb\n0.328403 0.389869 0.542123 Rb\n0.522246 0.815862 0.253524 Rb\n0.522246 0.315862 0.746476 Rb\n0.314731 0.391130 0.208458 Rb\n0.314731 0.891130 0.791542 Rb\n0.166516 0.583178 0.290378 Rb\n0.166516 0.083178 0.709622 Rb\n0.042521 0.319773 0.413942 Rb\n0.042521 0.819773 0.586058 Rb\n0.547193 0.817475 0.920493 Rb\n0.547193 0.317475 0.079507 Rb\n0.669288 0.582480 0.626934 Rb\n0.669288 0.082480 0.373066 Rb\n0.669815 0.082250 0.042537 Rb\n0.669815 0.582250 0.957463 Rb\n0.654032 0.587817 0.292453 Rb\n0.654032 0.087817 0.707547 Rb\n0.170463 0.097942 0.374775 Rb\n0.170463 0.597942 0.625225 Rb\n0.829973 0.890654 0.124865 Rb\n0.829973 0.390654 0.875135 Rb\n0.334091 0.414977 0.008972 Zn\n0.334091 0.914977 0.991028 Zn\n0.839636 0.910976 0.993001 Zn\n0.839636 0.410976 0.006999 Zn\n0.660956 0.577409 0.156235 Zn\n0.660956 0.077409 0.843765 Zn\n0.156428 0.568245 0.158090 Zn\n0.156428 0.068245 0.841910 Zn\n0.667504 0.070999 0.175386 Zn\n0.667504 0.570999 0.824614 Zn\n0.169436 0.072011 0.176432 Zn\n0.169436 0.572011 0.823568 Zn\n0.828879 0.411965 0.342279 Zn\n0.828879 0.911965 0.657721 Zn\n0.335498 0.910425 0.324166 Zn\n0.335498 0.410425 0.675834 Zn\n0.843885 0.916983 0.323900 Zn\n0.843885 0.416983 0.676100 Zn\n0.328766 0.412785 0.343425 Zn\n0.328766 0.912785 0.656575 Zn\n0.165748 0.574110 0.491518 Zn\n0.165748 0.074110 0.508482 Zn\n0.667647 0.569522 0.492590 Zn\n0.667647 0.069522 0.507410 Zn\n0.173601 0.360801 0.974989 Br\n0.173601 0.860801 0.025011 Br\n0.394606 0.306489 0.986340 Br\n0.394606 0.806489 0.013660 Br\n0.440403 0.576252 0.975192 Br\n0.440403 0.076252 0.024808 Br\n0.319455 0.415703 0.089727 Br\n0.319455 0.915703 0.910273 Br\n0.829860 0.910880 0.911761 Br\n0.829860 0.410880 0.088239 Br\n0.678382 0.862401 0.025311 Br\n0.678382 0.362401 0.974689 Br\n0.954686 0.069168 0.026337 Br\n0.954686 0.569168 0.973663 Br\n0.884298 0.790397 0.016130 Br\n0.884298 0.290397 0.983870 Br\n0.565159 0.416547 0.191745 Br\n0.565159 0.916547 0.808255 Br\n0.641101 0.571086 0.075621 Br\n0.641101 0.071086 0.924379 Br\n0.605561 0.685241 0.186908 Br\n0.605561 0.185241 0.813092 Br\n0.829408 0.640761 0.179912 Br\n0.829408 0.140761 0.820088 Br\n0.319787 0.622476 0.187694 Br\n0.319787 0.122476 0.812306 Br\n0.101125 0.676232 0.188582 Br\n0.101125 0.176232 0.811418 Br\n0.048691 0.405437 0.189231 Br\n0.048691 0.905437 0.810769 Br\n0.151687 0.574126 0.077009 Br\n0.151687 0.074126 0.922991 Br\n0.822717 0.117732 0.137290 Br\n0.822717 0.617732 0.862710 Br\n0.614955 0.188365 0.158329 Br\n0.614955 0.688365 0.841671 Br\n0.690358 0.065260 0.255753 Br\n0.690358 0.565260 0.744247 Br\n0.548723 0.913332 0.141994 Br\n0.548723 0.413332 0.858006 Br\n0.332796 0.137663 0.142069 Br\n0.332796 0.637663 0.857931 Br\n0.069388 0.911587 0.141753 Br\n0.069388 0.411587 0.858247 Br\n0.104014 0.176416 0.155357 Br\n0.104014 0.676416 0.844643 Br\n0.189091 0.067911 0.256928 Br\n0.189091 0.567911 0.743072 Br\n0.940515 0.359676 0.314898 Br\n0.940515 0.859676 0.685102 Br\n0.878409 0.571317 0.307959 Br\n0.878409 0.071317 0.692041 Br\n0.665855 0.296760 0.313173 Br\n0.665855 0.796760 0.686827 Br\n0.820886 0.414019 0.423305 Br\n0.820886 0.914019 0.576695 Br\n0.440360 0.855796 0.360758 Br\n0.440360 0.355796 0.639242 Br\n0.165871 0.794394 0.341701 Br\n0.165871 0.294394 0.658299 Br\n0.381460 0.068223 0.358463 Br\n0.381460 0.568223 0.641537 Br\n0.364203 0.917872 0.243866 Br\n0.364203 0.417872 0.756134 Br\n0.673468 0.809811 0.344103 Br\n0.673468 0.309811 0.655897 Br\n0.868029 0.919691 0.243445 Br\n0.868029 0.419691 0.756555 Br\n0.946548 0.859878 0.359693 Br\n0.946548 0.359878 0.640307 Br\n0.896845 0.077156 0.358294 Br\n0.896845 0.577156 0.641706 Br\n0.654411 0.570335 0.411493 Br\n0.654411 0.070335 0.588507 Br\n0.623652 0.409522 0.524543 Br\n0.623652 0.909522 0.475457 Br\n0.555443 0.615515 0.527431 Br\n0.555443 0.115515 0.472569 Br\n0.834425 0.688533 0.513960 Br\n0.834425 0.188533 0.486040 Br\n0.155280 0.574303 0.410530 Br\n0.155280 0.074303 0.589470 Br\n0.110078 0.413742 0.525605 Br\n0.110078 0.913742 0.474395 Br\n0.059639 0.631785 0.522833 Br\n0.059639 0.131785 0.477167 Br\n0.333226 0.683118 0.516272 Br\n0.333226 0.183118 0.483728 Br\n0.313158 0.412341 0.424192 Br\n0.313158 0.912341 0.575808 Br\n0.165556 0.310573 0.311424 Br\n0.165556 0.810573 0.688576 Br\n0.431381 0.347985 0.317173 Br\n0.431381 0.847985 0.682827 Br\n0.398324 0.576671 0.310872 Br\n0.398324 0.076671 0.689128 Br\n",
"nsites": 168,
"nelements": 3,
"elements": [
"Rb",
"Zn",
"Br"
],
"chemical_system": "Br-Rb-Zn",
"density": 3.451111206818376,
"density_atomic": 0.026167599342721667,
"volume": 6420.153327772806,
"volume_molar": 23.013730381327527,
"formula_full": "Rb48 Zn24 Br96",
"formula_reduced": "Rb2ZnBr4",
"formula_anonymous": "AB2C4",
"energy": -527.5425646599999,
"energy_per_atom": -3.1401343134523807,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -476.27856466,
"band_gap": 3.7189,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0006852,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:35.118000Z",
"spacegroup": 7
},
{
"id": "mp-1197046",
"created_at": "2022-09-04T14:44:09.873519Z",
"structure_string": "Li6 Mg2 Zn10 B30 H120\n1.0\n8.061899 -13.249225 0.000000\n8.061899 13.249225 0.000000\n0.000000 0.000000 8.755708\nLi Mg Zn B H\n6 2 10 30 120\ndirect\n0.386946 0.993214 0.250000 Li\n0.006786 0.613054 0.750000 Li\n0.613054 0.006786 0.750000 Li\n0.993214 0.386946 0.250000 Li\n0.003018 0.003018 0.250000 Li\n0.996982 0.996982 0.750000 Li\n0.391324 0.391324 0.750000 Mg\n0.608676 0.608676 0.250000 Mg\n0.669062 0.336039 0.750000 Zn\n0.663961 0.330938 0.250000 Zn\n0.330938 0.663961 0.250000 Zn\n0.336039 0.669062 0.750000 Zn\n0.283465 0.283465 0.250000 Zn\n0.716535 0.716535 0.750000 Zn\n0.288988 0.997084 0.750000 Zn\n0.002916 0.711013 0.250000 Zn\n0.711013 0.002916 0.250000 Zn\n0.997084 0.288988 0.750000 Zn\n0.149122 0.149122 0.250000 B\n0.850878 0.850878 0.750000 B\n0.345212 0.345212 0.021191 B\n0.654788 0.654788 0.978809 B\n0.345212 0.345212 0.478809 B\n0.654788 0.654788 0.521191 B\n0.645962 0.185665 0.750000 B\n0.814335 0.354038 0.250000 B\n0.354038 0.814335 0.250000 B\n0.185665 0.645962 0.750000 B\n0.805911 0.471482 0.750000 B\n0.528519 0.194089 0.250000 B\n0.194089 0.528518 0.250000 B\n0.471482 0.805911 0.750000 B\n0.530262 0.357169 0.750000 B\n0.642831 0.469738 0.250000 B\n0.469738 0.642831 0.250000 B\n0.357169 0.530262 0.750000 B\n0.145597 0.997075 0.750000 B\n0.002925 0.854403 0.250000 B\n0.854403 0.002925 0.250000 B\n0.997075 0.145597 0.750000 B\n0.347679 0.000574 0.980102 B\n0.999426 0.652321 0.019898 B\n0.347679 0.000574 0.519898 B\n0.999426 0.652321 0.480102 B\n0.652321 0.999426 0.019898 B\n0.000574 0.347679 0.980102 B\n0.652321 0.999426 0.480102 B\n0.000574 0.347679 0.519898 B\n0.110750 0.110750 0.368945 H\n0.889250 0.889250 0.631055 H\n0.110750 0.110750 0.131055 H\n0.889250 0.889250 0.868945 H\n0.150066 0.230596 0.250000 H\n0.769404 0.849934 0.750000 H\n0.849934 0.769404 0.750000 H\n0.230596 0.150066 0.250000 H\n0.296376 0.296376 0.913583 H\n0.703624 0.703624 0.086417 H\n0.296376 0.296376 0.586417 H\n0.703624 0.703624 0.413583 H\n0.418970 0.418970 0.989507 H\n0.581030 0.581030 0.010493 H\n0.418970 0.418970 0.510493 H\n0.581030 0.581030 0.489507 H\n0.373640 0.293677 0.092090 H\n0.706323 0.626360 0.907910 H\n0.373640 0.293677 0.407910 H\n0.706323 0.626360 0.592090 H\n0.626360 0.706323 0.907910 H\n0.293677 0.373640 0.092090 H\n0.626360 0.706323 0.592090 H\n0.293677 0.373640 0.407910 H\n0.446676 0.291422 0.750000 H\n0.708578 0.553324 0.250000 H\n0.553324 0.708578 0.250000 H\n0.291422 0.446676 0.750000 H\n0.812494 0.552327 0.750000 H\n0.447673 0.187506 0.250000 H\n0.187506 0.447673 0.250000 H\n0.552327 0.812494 0.750000 H\n0.713695 0.166970 0.750000 H\n0.833030 0.286305 0.250000 H\n0.286305 0.833030 0.250000 H\n0.166970 0.713695 0.750000 H\n0.564594 0.118605 0.750000 H\n0.881395 0.435406 0.250000 H\n0.435406 0.881395 0.250000 H\n0.118605 0.564594 0.750000 H\n0.880253 0.463933 0.750000 H\n0.536067 0.119747 0.250000 H\n0.119747 0.536067 0.250000 H\n0.463933 0.880253 0.750000 H\n0.539487 0.440360 0.750000 H\n0.559640 0.460513 0.250000 H\n0.460513 0.559640 0.250000 H\n0.440360 0.539487 0.750000 H\n0.566982 0.348097 0.630105 H\n0.651903 0.433018 0.369895 H\n0.566982 0.348097 0.869895 H\n0.651903 0.433018 0.130105 H\n0.433018 0.651903 0.369895 H\n0.348097 0.566982 0.630105 H\n0.433018 0.651903 0.130105 H\n0.348097 0.566982 0.869895 H\n0.761337 0.431395 0.870922 H\n0.568605 0.238663 0.129078 H\n0.761337 0.431395 0.629078 H\n0.568605 0.238663 0.370922 H\n0.238663 0.568605 0.129078 H\n0.431395 0.761337 0.870922 H\n0.238663 0.568605 0.370922 H\n0.431395 0.761337 0.629078 H\n0.653590 0.232427 0.628881 H\n0.767573 0.346410 0.371119 H\n0.653590 0.232427 0.871119 H\n0.767573 0.346410 0.128881 H\n0.346410 0.767573 0.371119 H\n0.232427 0.653590 0.628881 H\n0.346410 0.767573 0.128881 H\n0.232427 0.653590 0.871119 H\n0.104480 0.996472 0.631451 H\n0.003528 0.895520 0.368549 H\n0.104480 0.996472 0.868549 H\n0.003528 0.895520 0.131451 H\n0.895520 0.003528 0.368549 H\n0.996472 0.104480 0.631451 H\n0.895520 0.003528 0.131451 H\n0.996472 0.104480 0.868549 H\n0.153845 0.920804 0.750000 H\n0.079196 0.846155 0.250000 H\n0.846155 0.079196 0.250000 H\n0.920804 0.153845 0.750000 H\n0.223114 0.074165 0.750000 H\n0.925835 0.776886 0.250000 H\n0.776886 0.925835 0.250000 H\n0.074165 0.223114 0.750000 H\n0.295241 0.001426 0.082515 H\n0.998574 0.704759 0.917485 H\n0.295241 0.001426 0.417485 H\n0.998574 0.704759 0.582515 H\n0.704759 0.998574 0.917485 H\n0.001426 0.295241 0.082515 H\n0.704759 0.998574 0.582515 H\n0.001426 0.295241 0.417485 H\n0.423196 0.000479 0.016066 H\n0.999521 0.576804 0.983934 H\n0.423196 0.000479 0.483934 H\n0.999521 0.576804 0.516066 H\n0.576804 0.999521 0.983934 H\n0.000479 0.423196 0.016066 H\n0.576804 0.999521 0.516066 H\n0.000479 0.423196 0.483934 H\n0.372858 0.076511 0.903504 H\n0.923489 0.627142 0.096496 H\n0.372858 0.076511 0.596496 H\n0.923489 0.627142 0.403504 H\n0.627142 0.923489 0.096496 H\n0.076511 0.372858 0.903504 H\n0.627142 0.923489 0.403504 H\n0.076511 0.372858 0.596496 H\n0.301962 0.923188 0.593364 H\n0.076812 0.698038 0.406636 H\n0.301962 0.923188 0.906636 H\n0.076812 0.698038 0.093364 H\n0.698038 0.076812 0.406636 H\n0.923188 0.301962 0.593364 H\n0.698038 0.076812 0.093364 H\n0.923188 0.301962 0.906636 H\n",
"nsites": 168,
"nelements": 5,
"elements": [
"Li",
"Mg",
"Zn",
"B",
"H"
],
"chemical_system": "B-H-Li-Mg-Zn",
"density": 1.0561156383186732,
"density_atomic": 0.08981733981880353,
"volume": 1870.4628787595052,
"volume_molar": 6.704875441812236,
"formula_full": "Li6 Mg2 Zn10 B30 H120",
"formula_reduced": "Li3MgZn5(BH4)15",
"formula_anonymous": "AB3C5D15E60",
"energy": -678.88201168,
"energy_per_atom": -4.040964355238096,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -657.40201168,
"band_gap": 5.202999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.4212042,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:31.174000Z",
"spacegroup": 63
},
{
"id": "mp-557981",
"created_at": "2022-09-04T14:44:02.462713Z",
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}