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{
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{
"id": "mp-1047",
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"structure_string": "Ca6 N4\n1.0\n5.832570 -3.098307 0.000000\n5.832570 3.098307 0.000000\n4.186725 0.000000 5.107809\nCa N\n6 4\ndirect\n0.449909 0.750000 0.050091 Ca\n0.750000 0.050091 0.449909 Ca\n0.050091 0.449909 0.750000 Ca\n0.250000 0.949909 0.550091 Ca\n0.550091 0.250000 0.949909 Ca\n0.949909 0.550091 0.250000 Ca\n0.853475 0.853475 0.853475 N\n0.646526 0.646526 0.646526 N\n0.146525 0.146525 0.146526 N\n0.353475 0.353475 0.353474 N\n",
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{
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"structure_string": "Li5 Mn2 Co1 O8\n1.0\n5.133539 -0.127578 0.000183\n-1.765950 4.821566 -0.000014\n0.000290 -0.000063 5.714085\nLi Mn Co O\n5 2 1 8\ndirect\n0.500049 0.499825 0.005202 Li\n0.500000 0.000000 0.250000 Li\n0.499950 0.500175 0.494797 Li\n0.500000 0.000000 0.749999 Li\n0.999999 0.500000 0.250001 Li\n0.999961 0.999964 0.000188 Mn\n0.000041 0.000036 0.499811 Mn\n0.000000 0.500000 0.750000 Co\n0.210334 0.753777 0.987768 O\n0.236003 0.217684 0.249977 O\n0.210446 0.753807 0.512187 O\n0.236562 0.224469 0.750008 O\n0.789553 0.246194 0.987813 O\n0.763997 0.782316 0.250025 O\n0.789667 0.246222 0.512231 O\n0.763438 0.775531 0.749991 O\n",
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"formula_full": "Li5 Mn2 Co1 O8",
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"updated_at": "2021-11-28T01:34:56.811000Z",
"spacegroup": 10
},
{
"id": "mp-19031",
"created_at": "2022-09-04T14:40:27.608272Z",
"structure_string": "Rb4 V4 O12\n1.0\n5.498528 0.000000 0.000000\n0.000000 5.825468 0.000000\n0.000000 0.000000 11.625619\nRb V O\n4 4 12\ndirect\n0.935409 0.750000 0.897570 Rb\n0.935409 0.250000 0.602430 Rb\n0.064591 0.250000 0.102430 Rb\n0.064591 0.750000 0.397570 Rb\n0.473633 0.750000 0.665880 V\n0.473633 0.250000 0.834120 V\n0.526367 0.250000 0.334120 V\n0.526367 0.750000 0.165880 V\n0.428084 0.500000 0.250000 O\n0.571916 0.000000 0.750000 O\n0.571916 0.500000 0.750000 O\n0.428084 0.000000 0.250000 O\n0.614759 0.750000 0.538862 O\n0.614759 0.250000 0.961138 O\n0.385241 0.250000 0.461138 O\n0.385241 0.750000 0.038862 O\n0.829952 0.750000 0.148114 O\n0.829952 0.250000 0.351886 O\n0.170048 0.250000 0.851886 O\n0.170048 0.750000 0.648114 O\n",
"nsites": 20,
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"elements": [
"Rb",
"V",
"O"
],
"chemical_system": "O-Rb-V",
"density": 3.289230594064489,
"density_atomic": 0.053707711552946784,
"volume": 372.38600233941,
"volume_molar": 11.212804615708082,
"formula_full": "Rb4 V4 O12",
"formula_reduced": "RbVO3",
"formula_anonymous": "ABC3",
"energy": -147.82564378,
"energy_per_atom": -7.391282189,
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"updated_at": "2021-11-28T01:34:56.808000Z",
"spacegroup": 57
},
{
"id": "mp-1250351",
"created_at": "2022-09-04T14:40:08.787151Z",
"structure_string": "Mg4 Si8\n1.0\n12.089956 -0.123382 4.597343\n0.576489 3.230993 1.228527\n-0.093862 -0.091379 5.142812\nMg Si\n4 8\ndirect\n0.940002 0.212765 0.044467 Mg\n0.187030 0.977690 0.002379 Mg\n0.375358 0.469049 0.644301 Mg\n0.561650 0.946641 0.310373 Mg\n0.036333 0.403365 0.444894 Si\n0.871499 0.980023 0.638051 Si\n0.729237 0.453797 0.944818 Si\n0.315196 0.221750 0.260681 Si\n0.764856 0.709011 0.410230 Si\n0.157864 0.721407 0.571572 Si\n0.455122 0.712487 0.997676 Si\n0.605754 0.191967 0.730629 Si\n",
"nsites": 12,
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"elements": [
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],
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"density": 2.623085027337274,
"density_atomic": 0.05888682563322906,
"volume": 203.78072465207833,
"volume_molar": 10.22663506691348,
"formula_full": "Mg4 Si8",
"formula_reduced": "MgSi2",
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"energy": -46.75053114,
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"spacegroup": 1
},
{
"id": "mp-768301",
"created_at": "2022-09-04T14:40:53.786779Z",
"structure_string": "Ho4 B8 O18\n1.0\n6.185626 0.000000 0.000000\n-1.386084 6.294886 0.000000\n-0.929713 -1.865767 7.190824\nHo B O\n4 8 18\ndirect\n0.112759 0.322864 0.640458 Ho\n0.450568 0.909022 0.712692 Ho\n0.549432 0.090978 0.287308 Ho\n0.887241 0.677136 0.359542 Ho\n0.005628 0.854363 0.810386 B\n0.268912 0.666241 0.018615 B\n0.373641 0.643293 0.349059 B\n0.338464 0.317923 0.072833 B\n0.661536 0.682077 0.927167 B\n0.626359 0.356707 0.650941 B\n0.731088 0.333759 0.981385 B\n0.994372 0.145637 0.189614 B\n0.069489 0.955687 0.674888 O\n0.139722 0.717596 0.856423 O\n0.226133 0.428221 0.957560 O\n0.219171 0.594898 0.478042 O\n0.236137 0.736871 0.211430 O\n0.187626 0.131733 0.120761 O\n0.420157 0.182137 0.554698 O\n0.495202 0.209033 0.979446 O\n0.539546 0.537676 0.747690 O\n0.460454 0.462324 0.252310 O\n0.504798 0.790967 0.020554 O\n0.579843 0.817863 0.445302 O\n0.812374 0.868267 0.879239 O\n0.763863 0.263129 0.788570 O\n0.780829 0.405102 0.521958 O\n0.773867 0.571779 0.042440 O\n0.860278 0.282404 0.143577 O\n0.930511 0.044313 0.325112 O\n",
"nsites": 30,
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"elements": [
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],
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"density": 6.133421427087324,
"density_atomic": 0.10714479251724779,
"volume": 279.99494231295193,
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"formula_full": "Ho4 B8 O18",
"formula_reduced": "Ho2B4O9",
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"energy": -259.49170072,
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"energy_uncorrected": -247.12570072000003,
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"updated_at": "2021-11-28T01:34:56.807000Z",
"spacegroup": 2
},
{
"id": "mp-1192577",
"created_at": "2022-09-04T14:40:10.127231Z",
"structure_string": "Fe2 Bi4 Se4 Cl6 O14\n1.0\n7.242196 0.000000 0.000000\n0.000000 8.715031 0.000000\n0.000000 2.512214 8.389254\nFe Bi Se Cl O\n2 4 4 6 14\ndirect\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.250000 0.201924 0.755416 Bi\n0.750000 0.798076 0.244584 Bi\n0.250000 0.276878 0.268479 Bi\n0.750000 0.723122 0.731521 Bi\n0.250000 0.735499 0.178045 Se\n0.750000 0.264501 0.821955 Se\n0.250000 0.607000 0.786081 Se\n0.750000 0.393000 0.213919 Se\n0.250000 0.027906 0.523654 Cl\n0.750000 0.972094 0.476346 Cl\n0.015355 0.118067 0.119862 Cl\n0.515355 0.881933 0.880138 Cl\n0.984645 0.881933 0.880138 Cl\n0.484645 0.118067 0.119862 Cl\n0.938416 0.296988 0.684782 O\n0.438416 0.703012 0.315218 O\n0.061584 0.703012 0.315218 O\n0.561584 0.296988 0.684782 O\n0.939405 0.370392 0.344848 O\n0.439405 0.629608 0.655152 O\n0.060595 0.629608 0.655152 O\n0.560595 0.370392 0.344848 O\n0.250000 0.395958 0.520765 O\n0.750000 0.604042 0.479235 O\n0.250000 0.403418 0.875078 O\n0.750000 0.596582 0.124922 O\n0.250000 0.563505 0.126174 O\n0.750000 0.436495 0.873826 O\n",
"nsites": 30,
"nelements": 5,
"elements": [
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"Bi",
"Se",
"Cl",
"O"
],
"chemical_system": "Bi-Cl-Fe-O-Se",
"density": 5.331834298965432,
"density_atomic": 0.05665766869952442,
"volume": 529.4958421092222,
"volume_molar": 10.62899497672157,
"formula_full": "Fe2 Bi4 Se4 Cl6 O14",
"formula_reduced": "FeBi2Se2Cl3O7",
"formula_anonymous": "AB2C2D3E7",
"energy": -171.23528231,
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"updated_at": "2021-11-28T01:34:56.805000Z",
"spacegroup": 11
},
{
"id": "mp-534793",
"created_at": "2022-09-04T14:40:15.526426Z",
"structure_string": "K1 Ca5 Mg5 Al1 Si12 O36\n1.0\n4.507708 4.906772 0.000000\n-4.507708 4.906772 0.000000\n0.000000 4.393296 15.343291\nK Ca Mg Al Si O\n1 5 5 1 12 36\ndirect\n0.305609 0.694391 0.000000 K\n0.700886 0.305297 0.167639 Ca\n0.303135 0.700937 0.332161 Ca\n0.699624 0.300376 0.500000 Ca\n0.299063 0.696865 0.667839 Ca\n0.694703 0.299114 0.832361 Ca\n0.094408 0.903810 0.165881 Mg\n0.907700 0.090866 0.333920 Mg\n0.093705 0.906295 0.500000 Mg\n0.909134 0.092300 0.666080 Mg\n0.096190 0.905592 0.834119 Mg\n0.905652 0.094348 0.000000 Al\n0.378099 0.195714 0.009495 Si\n0.804286 0.621901 0.990505 Si\n0.188559 0.376096 0.176336 Si\n0.624202 0.806262 0.156660 Si\n0.381028 0.192400 0.340415 Si\n0.809249 0.621727 0.326302 Si\n0.194679 0.379164 0.506388 Si\n0.620836 0.805321 0.493612 Si\n0.378273 0.190751 0.673698 Si\n0.807600 0.618972 0.659585 Si\n0.193738 0.375798 0.843340 Si\n0.623904 0.811441 0.823664 Si\n0.346369 0.356668 0.916029 O\n0.617064 0.115565 0.982136 O\n0.178359 0.053123 0.034679 O\n0.946877 0.821641 0.965321 O\n0.884435 0.382936 0.017864 O\n0.368954 0.322458 0.090617 O\n0.643332 0.653631 0.083971 O\n0.091157 0.602627 0.152809 O\n0.026177 0.194944 0.203936 O\n0.800302 0.978770 0.121185 O\n0.391526 0.885822 0.184399 O\n0.331080 0.368836 0.253426 O\n0.668167 0.642968 0.248000 O\n0.612422 0.112377 0.308125 O\n0.204760 0.025922 0.369641 O\n0.975109 0.798500 0.297847 O\n0.884277 0.388081 0.356277 O\n0.371946 0.329617 0.418920 O\n0.632914 0.668245 0.414761 O\n0.116380 0.611203 0.475098 O\n0.027628 0.203127 0.535648 O\n0.796873 0.972372 0.464352 O\n0.388797 0.883620 0.524902 O\n0.331755 0.367086 0.585239 O\n0.670383 0.628054 0.581080 O\n0.611919 0.115723 0.643723 O\n0.201500 0.024891 0.702153 O\n0.974078 0.795240 0.630359 O\n0.887623 0.387578 0.691875 O\n0.357032 0.331833 0.752000 O\n0.631164 0.668920 0.746574 O\n0.114178 0.608474 0.815601 O\n0.021230 0.199698 0.878815 O\n0.805056 0.973823 0.796064 O\n0.397373 0.908843 0.847191 O\n0.677542 0.631046 0.909383 O\n",
"nsites": 60,
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"elements": [
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"Al",
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"O"
],
"chemical_system": "Al-Ca-K-Mg-O-Si",
"density": 3.1829217970492487,
"density_atomic": 0.08839975856013596,
"volume": 678.7348854486252,
"volume_molar": 6.812395031490161,
"formula_full": "K1 Ca5 Mg5 Al1 Si12 O36",
"formula_reduced": "KCa5Mg5Al(SiO3)12",
"formula_anonymous": "ABC5D5E12F36",
"energy": -464.27998406,
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"updated_at": "2021-11-28T01:34:56.798000Z",
"spacegroup": 5
},
{
"id": "mp-680314",
"created_at": "2022-09-04T14:40:17.801834Z",
"structure_string": "Rb56 Si24 Ge16 O68\n1.0\n8.014088 0.000000 0.000000\n0.000000 14.742058 0.000000\n0.000000 7.001598 32.335415\nRb Si Ge O\n56 24 16 68\ndirect\n0.514467 0.951464 0.891598 Rb\n0.862103 0.299061 0.639855 Rb\n0.864839 0.643665 0.471183 Rb\n0.447163 0.447047 0.888938 Rb\n0.947568 0.795583 0.757411 Rb\n0.014467 0.548536 0.608402 Rb\n0.948469 0.320676 0.883062 Rb\n0.010193 0.294367 0.757870 Rb\n0.636476 0.073742 0.215321 Rb\n0.137897 0.700939 0.360145 Rb\n0.485533 0.048536 0.108402 Rb\n0.457620 0.949464 0.567303 Rb\n0.042380 0.449464 0.067303 Rb\n0.051531 0.679324 0.116938 Rb\n0.531035 0.677826 0.629419 Rb\n0.551531 0.820676 0.383062 Rb\n0.448469 0.179324 0.616938 Rb\n0.052432 0.204417 0.242589 Rb\n0.552837 0.552953 0.111062 Rb\n0.988455 0.008179 0.932743 Rb\n0.511545 0.508179 0.432743 Rb\n0.510193 0.205633 0.742130 Rb\n0.468965 0.322174 0.370581 Rb\n0.957620 0.550536 0.932697 Rb\n0.902483 0.921348 0.287303 Rb\n0.863524 0.573742 0.715321 Rb\n0.098837 0.790998 0.644918 Rb\n0.363524 0.926258 0.784679 Rb\n0.901163 0.209002 0.355082 Rb\n0.635161 0.143665 0.971183 Rb\n0.489807 0.794367 0.257870 Rb\n0.598837 0.709002 0.855082 Rb\n0.401163 0.290998 0.144918 Rb\n0.130490 0.124066 0.466179 Rb\n0.989807 0.705633 0.242130 Rb\n0.135161 0.356335 0.528817 Rb\n0.136476 0.426258 0.284679 Rb\n0.542380 0.050536 0.432697 Rb\n0.011545 0.991821 0.067257 Rb\n0.447568 0.704417 0.742589 Rb\n0.869510 0.875934 0.533821 Rb\n0.097517 0.078652 0.712697 Rb\n0.488455 0.491821 0.567257 Rb\n0.402483 0.578652 0.212697 Rb\n0.985533 0.451464 0.391598 Rb\n0.052837 0.947047 0.388938 Rb\n0.947163 0.052953 0.611062 Rb\n0.630490 0.375934 0.033821 Rb\n0.369510 0.624066 0.966179 Rb\n0.362103 0.200939 0.860145 Rb\n0.597517 0.421348 0.787303 Rb\n0.364839 0.856335 0.028817 Rb\n0.637897 0.799061 0.139855 Rb\n0.552432 0.295583 0.257411 Rb\n0.031035 0.822174 0.870581 Rb\n0.968965 0.177826 0.129419 Rb\n0.857642 0.560708 0.825999 Si\n0.642358 0.060708 0.325999 Si\n0.896196 0.935355 0.176086 Si\n0.396196 0.564645 0.323914 Si\n0.227537 0.013385 0.201897 Si\n0.738314 0.646726 0.345508 Si\n0.142358 0.439292 0.174001 Si\n0.293150 0.145228 0.340229 Si\n0.272463 0.513385 0.701897 Si\n0.317738 0.974314 0.300913 Si\n0.603804 0.435355 0.676086 Si\n0.261686 0.353274 0.654492 Si\n0.182262 0.474314 0.800913 Si\n0.206850 0.645228 0.840229 Si\n0.682262 0.025686 0.699087 Si\n0.238314 0.853274 0.154492 Si\n0.817738 0.525686 0.199087 Si\n0.706850 0.854772 0.659771 Si\n0.727537 0.486615 0.298103 Si\n0.103804 0.064645 0.823914 Si\n0.761686 0.146726 0.845508 Si\n0.357642 0.939292 0.674001 Si\n0.793150 0.354772 0.159771 Si\n0.772463 0.986615 0.798103 Si\n0.287544 0.677282 0.473982 Ge\n0.766990 0.647314 0.021460 Ge\n0.475556 0.247424 0.491607 Ge\n0.787544 0.822718 0.026018 Ge\n0.735707 0.774383 0.955300 Ge\n0.764293 0.274383 0.455300 Ge\n0.266990 0.852686 0.478540 Ge\n0.235707 0.725617 0.544700 Ge\n0.024444 0.747424 0.991607 Ge\n0.975556 0.252576 0.008393 Ge\n0.712456 0.322718 0.526018 Ge\n0.733010 0.147314 0.521460 Ge\n0.264293 0.225617 0.044700 Ge\n0.212456 0.177282 0.973982 Ge\n0.233010 0.352686 0.978540 Ge\n0.524444 0.752576 0.508393 Ge\n0.765301 0.116107 0.290808 O\n0.504361 0.136546 0.339678 O\n0.295716 0.751510 0.178514 O\n0.772088 0.500893 0.867439 O\n0.778627 0.875449 0.211322 O\n0.204284 0.251510 0.678514 O\n0.761317 0.753184 0.684954 O\n0.276710 0.979509 0.251494 O\n0.479006 0.504134 0.699386 O\n0.813904 0.566340 0.319958 O\n0.695096 0.502068 0.637239 O\n0.723290 0.020491 0.748506 O\n0.227912 0.499107 0.132561 O\n0.278627 0.624551 0.288678 O\n0.751958 0.622114 0.171618 O\n0.976978 0.487518 0.803900 O\n0.313904 0.933660 0.180042 O\n0.726055 0.383117 0.112666 O\n0.971343 0.136097 0.842192 O\n0.748042 0.122114 0.671618 O\n0.261317 0.746816 0.815046 O\n0.792785 0.383907 0.317770 O\n0.776710 0.520491 0.248506 O\n0.265301 0.383893 0.209192 O\n0.523022 0.987518 0.303900 O\n0.251958 0.877886 0.328382 O\n0.234699 0.883893 0.709192 O\n0.248042 0.377886 0.828382 O\n0.707215 0.883907 0.817770 O\n0.520994 0.495866 0.300614 O\n0.773901 0.934590 0.686609 O\n0.738683 0.253184 0.184954 O\n0.297474 0.883952 0.106672 O\n0.795716 0.748490 0.321486 O\n0.028657 0.863903 0.157808 O\n0.273945 0.616883 0.887334 O\n0.304904 0.497932 0.362761 O\n0.226099 0.065410 0.313391 O\n0.004361 0.363454 0.160322 O\n0.704284 0.248490 0.821486 O\n0.727912 0.000893 0.367439 O\n0.995639 0.636546 0.839678 O\n0.186096 0.433660 0.680042 O\n0.726099 0.434590 0.186609 O\n0.686096 0.066340 0.819958 O\n0.202526 0.383952 0.606672 O\n0.804904 0.002068 0.137239 O\n0.797474 0.616048 0.393328 O\n0.734699 0.616107 0.790808 O\n0.471343 0.363903 0.657808 O\n0.238683 0.246816 0.315046 O\n0.528657 0.636097 0.342192 O\n0.226055 0.116883 0.387334 O\n0.272088 0.999107 0.632561 O\n0.979006 0.995866 0.800614 O\n0.273901 0.565410 0.813391 O\n0.702526 0.116048 0.893328 O\n0.495639 0.863454 0.660322 O\n0.292785 0.116093 0.182230 O\n0.223290 0.479509 0.751494 O\n0.476978 0.012482 0.696100 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{
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{
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{
"id": "mp-1201252",
"created_at": "2022-09-04T14:40:55.876623Z",
"structure_string": "Cs4 Be8 P8 H4 O32\n1.0\n4.963447 -0.004838 -0.230287\n-0.211435 10.833637 -0.523271\n-0.046008 -0.046303 13.257450\nCs Be P H O\n4 8 8 4 32\ndirect\n0.255025 0.721418 0.844326 Cs\n0.744975 0.278582 0.155674 Cs\n0.269069 0.257709 0.672111 Cs\n0.730931 0.742291 0.327889 Cs\n0.724601 0.453663 0.872175 Be\n0.275399 0.546337 0.127825 Be\n0.186042 0.564509 0.537326 Be\n0.813958 0.435491 0.462674 Be\n0.784531 0.831492 0.664864 Be\n0.215469 0.168508 0.335136 Be\n0.332366 0.067463 0.958307 Be\n0.667634 0.932537 0.041693 Be\n0.227288 0.345758 0.956734 P\n0.772712 0.654242 0.043266 P\n0.689617 0.555343 0.662198 P\n0.310383 0.444657 0.337802 P\n0.274106 0.831232 0.545493 P\n0.725894 0.168768 0.454507 P\n0.823941 0.018031 0.842386 P\n0.176059 0.981969 0.157614 P\n0.262956 0.994644 0.452252 H\n0.737044 0.005356 0.547748 H\n0.838145 0.223582 0.846396 H\n0.161855 0.776418 0.153604 H\n0.419596 0.401810 0.883343 O\n0.580404 0.598190 0.116657 O\n0.935526 0.341871 0.904935 O\n0.064474 0.658129 0.095065 O\n0.304689 0.211443 0.977879 O\n0.695311 0.788557 0.022121 O\n0.223366 0.418361 0.059485 O\n0.776634 0.581639 0.940515 O\n0.870929 0.528530 0.568825 O\n0.129071 0.471470 0.431175 O\n0.396486 0.523818 0.623294 O\n0.603514 0.476182 0.376706 O\n0.728946 0.691627 0.696976 O\n0.271054 0.308373 0.303024 O\n0.769483 0.473344 0.749236 O\n0.230517 0.526656 0.250764 O\n0.096510 0.856098 0.634735 O\n0.903490 0.143902 0.365265 O\n0.574076 0.867316 0.570981 O\n0.425924 0.132684 0.429019 O\n0.237919 0.698657 0.500256 O\n0.762081 0.301343 0.499744 O\n0.183840 0.909480 0.451737 O\n0.816160 0.090520 0.548263 O\n0.728559 0.919243 0.764069 O\n0.271441 0.080757 0.235931 O\n0.643888 0.014356 0.936102 O\n0.356112 0.985644 0.063898 O\n0.118248 0.002956 0.878423 O\n0.881752 0.997044 0.121577 O\n0.779164 0.148626 0.797823 O\n0.220836 0.851374 0.202177 O\n",
"nsites": 56,
"nelements": 5,
"elements": [
"Cs",
"Be",
"P",
"H",
"O"
],
"chemical_system": "Be-Cs-H-O-P",
"density": 3.1865346871793414,
"density_atomic": 0.0785820372344323,
"volume": 712.6310537475156,
"volume_molar": 7.663508063597615,
"formula_full": "Cs4 Be8 P8 H4 O32",
"formula_reduced": "CsBe2P2HO8",
"formula_anonymous": "ABC2D2E8",
"energy": -402.04869462,
"energy_per_atom": -7.179440975357143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -380.06469462,
"band_gap": 5.5956,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0034624,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:56.790000Z",
"spacegroup": 2
}
]
}