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"elements": [
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"density": 0.9219947723711913,
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"volume": 2040.6047324424899,
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"formula_full": "Si20 H114 C38",
"formula_reduced": "Si10(H3C)19",
"formula_anonymous": "A10B19C57",
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"updated_at": "2021-11-28T01:36:52.362000Z",
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},
{
"id": "mp-1201938",
"created_at": "2022-09-04T14:39:17.453033Z",
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{
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"updated_at": "2021-11-28T01:36:04.387000Z",
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},
{
"id": "mp-684034",
"created_at": "2022-09-04T14:47:36.713791Z",
"structure_string": "Ba84 Cd16 Sb72\n1.0\n9.231220 -9.668858 0.000000\n9.231220 9.668858 0.000000\n0.000000 0.000000 37.836663\nBa Cd Sb\n84 16 72\ndirect\n0.895485 0.104515 0.377817 Ba\n0.767514 0.892671 0.670191 Ba\n0.563534 0.757750 0.322922 Ba\n0.392671 0.267514 0.170191 Ba\n0.063459 0.242024 0.075659 Ba\n0.323068 0.001700 0.531447 Ba\n0.498300 0.176932 0.968553 Ba\n0.936541 0.757976 0.924341 Ba\n0.485484 0.269490 0.277494 Ba\n0.267514 0.392671 0.829809 Ba\n0.104515 0.895485 0.622183 Ba\n0.755642 0.244358 0.542465 Ba\n0.411710 0.939926 0.129098 Ba\n0.924546 0.824401 0.439281 Ba\n0.242250 0.436466 0.322922 Ba\n0.269007 0.730993 0.796102 Ba\n0.007319 0.729803 0.718704 Ba\n0.255642 0.744358 0.957535 Ba\n0.988092 0.773101 0.039078 Ba\n0.604515 0.395485 0.877817 Ba\n0.742024 0.563459 0.575659 Ba\n0.560074 0.088290 0.370902 Ba\n0.730510 0.514516 0.277494 Ba\n0.270197 0.992681 0.718704 Ba\n0.324401 0.424546 0.939281 Ba\n0.063534 0.257750 0.177078 Ba\n0.742250 0.936466 0.177078 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Sb\n0.269837 0.094157 0.621776 Sb\n0.569564 0.430436 0.984063 Sb\n0.560765 0.439235 0.723112 Sb\n0.920751 0.466553 0.057399 Sb\n0.745556 0.745556 0.500000 Sb\n0.977549 0.022451 0.711631 Sb\n0.428854 0.964761 0.299071 Sb\n0.477549 0.522451 0.788369 Sb\n0.302639 0.424790 0.630024 Sb\n0.033447 0.579249 0.442601 Sb\n0.879226 0.120774 0.623772 Sb\n0.659380 0.340620 0.625160 Sb\n0.730163 0.905843 0.378224 Sb\n0.575210 0.697361 0.630024 Sb\n0.464761 0.928854 0.799071 Sb\n0.439235 0.560765 0.276888 Sb\n0.802639 0.924790 0.869976 Sb\n",
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"elements": [
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],
"chemical_system": "Ba-Cd-Sb",
"density": 5.43349508591745,
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"volume": 6754.249602401213,
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"formula_full": "Ba84 Cd16 Sb72",
"formula_reduced": "Ba21(Cd2Sb9)2",
"formula_anonymous": "A4B18C21",
"energy": -655.43906706,
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"updated_at": "2021-11-28T01:38:14.906000Z",
"spacegroup": 64
},
{
"id": "mp-1197314",
"created_at": "2022-09-04T14:41:36.840869Z",
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H\n0.030297 0.588277 0.070922 H\n0.537281 0.392024 0.953423 H\n0.462719 0.607976 0.046577 H\n0.664556 0.313591 0.960589 H\n0.335444 0.686409 0.039411 H\n0.725198 0.435516 0.013847 H\n0.274802 0.564484 0.986153 H\n0.732745 0.482380 0.791597 H\n0.267255 0.517620 0.208403 H\n0.583231 0.501217 0.846452 H\n0.416769 0.498783 0.153548 H\n0.769558 0.534857 0.912102 H\n0.230442 0.465143 0.087898 H\n0.338335 0.134782 0.780111 H\n0.661665 0.865218 0.219889 H\n0.384991 0.245092 0.879943 H\n0.615009 0.754908 0.120057 H\n0.203182 0.212430 0.807865 H\n0.796818 0.787570 0.192135 H\n0.378986 0.430605 0.859370 H\n0.621014 0.569395 0.140630 H\n0.335636 0.419112 0.747512 H\n0.664364 0.580888 0.252488 H\n0.199827 0.379177 0.786982 H\n0.800173 0.620823 0.213018 H\n0.259491 0.227804 0.577294 H\n0.740509 0.772196 0.422706 H\n0.256096 0.123483 0.588210 H\n0.743904 0.876517 0.411790 H\n0.132289 0.205127 0.630833 H\n0.867711 0.794873 0.369167 H\n0.900170 0.232474 0.254565 C\n0.099830 0.767526 0.745435 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C\n0.677954 0.791236 0.191115 C\n0.319070 0.385491 0.788705 C\n0.680930 0.614509 0.211295 C\n0.247265 0.198560 0.622849 C\n0.752735 0.801440 0.377151 C\n0.238404 0.157575 0.361188 Cl\n0.761596 0.842425 0.638812 Cl\n0.880617 0.119811 0.406881 Cl\n0.119383 0.880189 0.593119 Cl\n0.471222 0.395673 0.605120 Cl\n0.528778 0.604327 0.394880 Cl\n0.852189 0.346178 0.641895 Cl\n0.147811 0.653822 0.358105 Cl\n",
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"elements": [
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],
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"density": 1.536133842834312,
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"updated_at": "2021-11-28T01:35:29.930000Z",
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},
{
"id": "mp-686128",
"created_at": "2022-09-04T14:45:13.400265Z",
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"updated_at": "2021-11-28T01:36:58.985000Z",
"spacegroup": 8
},
{
"id": "mp-1198517",
"created_at": "2022-09-04T14:41:10.954849Z",
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{
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{
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O\n0.153172 0.349244 0.995246 O\n0.484332 0.132091 0.132202 O\n0.088292 0.502450 0.342810 O\n0.016968 0.856971 0.856995 O\n0.173959 0.173959 0.173959 O\n0.302097 0.458144 0.302089 O\n0.911708 0.497550 0.657190 O\n0.515668 0.867909 0.867798 O\n0.867909 0.867798 0.515668 O\n0.004754 0.846828 0.650756 O\n0.048692 0.637644 0.637794 O\n0.551310 0.918085 0.221021 O\n0.143005 0.983032 0.143029 O\n",
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"elements": [
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"updated_at": "2021-11-28T01:34:31.862000Z",
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},
{
"id": "mp-685698",
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Re\n0.500382 0.500353 0.874861 Re\n0.501436 0.000848 0.937036 Re\n-0.000042 0.499897 0.812531 Re\n0.501410 0.501419 0.937041 Re\n0.000843 0.501427 0.937040 Re\n0.001097 0.001115 0.000305 Pb\n0.001112 0.495363 0.000303 Pb\n0.495335 0.001123 0.000305 Pb\n0.001985 0.002015 0.125309 Pb\n0.001566 0.001634 0.061899 Pb\n0.493505 0.002024 0.125307 Pb\n0.002169 0.002124 0.250231 Pb\n0.493875 0.002139 0.250229 Pb\n0.002315 0.002336 0.186625 Pb\n0.002000 0.493515 0.125308 Pb\n0.006336 0.006355 0.435124 Pb\n0.494995 -0.000155 0.375662 Pb\n-0.002424 -0.002420 0.500546 Pb\n0.002121 0.002129 0.311699 Pb\n0.002148 0.493903 0.250228 Pb\n0.998539 0.998558 0.563047 Pb\n-0.002400 0.500460 0.500548 Pb\n-0.000164 -0.000146 0.375666 Pb\n0.500450 -0.002397 0.500549 Pb\n-0.000157 0.495001 0.375663 Pb\n0.499749 0.000115 0.624997 Pb\n0.000674 0.000558 0.812269 Pb\n0.000172 0.000148 0.624996 Pb\n0.500238 0.999755 0.750052 Pb\n0.001662 0.001668 0.874404 Pb\n0.000142 0.499765 0.624994 Pb\n0.999830 0.999485 0.750033 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O\n0.559138 0.189960 0.898972 O\n0.437212 0.814744 0.851353 O\n0.814734 0.814733 0.804224 O\n0.564064 0.181164 0.946701 O\n0.814744 0.437223 0.851350 O\n0.559142 0.559159 0.898970 O\n0.434449 0.434424 0.976857 O\n0.437758 0.811518 0.929900 O\n0.811537 0.437732 0.929899 O\n0.873731 0.873727 0.859853 O\n0.434454 0.816253 0.976855 O\n0.816263 0.434436 0.976857 O\n0.811527 0.811529 0.929899 O\n0.857087 0.857100 0.991091 O\n",
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"elements": [
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"density": 10.022737575764747,
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"energy": -1351.91570083,
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"updated_at": "2021-11-28T01:36:18.862000Z",
"spacegroup": 160
},
{
"id": "mp-604998",
"created_at": "2022-09-04T14:45:01.765960Z",
"structure_string": "Cd4 Si12 P4 H108 C36 Br8\n1.0\n13.801217 0.000000 0.000000\n0.000000 12.546058 0.000000\n0.000000 1.739025 13.033969\nCd Si P H C Br\n4 12 4 108 36 8\ndirect\n0.989688 0.032559 0.355951 Cd\n0.010312 0.967441 0.644049 Cd\n0.489688 0.467441 0.644049 Cd\n0.510312 0.532559 0.355951 Cd\n0.957869 0.797111 0.909160 Si\n0.614001 0.169585 0.670845 Si\n0.846401 0.294627 0.261134 Si\n0.385999 0.830415 0.329155 Si\n0.653599 0.794627 0.261134 Si\n0.542131 0.297111 0.909160 Si\n0.885999 0.669585 0.670845 Si\n0.153599 0.705373 0.738866 Si\n0.346401 0.205373 0.738866 Si\n0.042131 0.202889 0.090840 Si\n0.457869 0.702889 0.090840 Si\n0.114001 0.330415 0.329155 Si\n0.998319 0.775475 0.742011 P\n0.501681 0.275475 0.742011 P\n0.498319 0.724525 0.257989 P\n0.001681 0.224525 0.257989 P\n0.367689 0.533841 0.151597 H\n0.605693 0.177058 0.059964 H\n0.165262 0.719625 0.548686 H\n0.882793 0.761409 0.489705 H\n0.240553 0.614665 0.609518 H\n0.113644 0.593845 0.601673 H\n0.382793 0.738591 0.510295 H\n0.977343 0.497515 0.712332 H\n0.392184 0.986989 0.189024 H\n0.360085 0.870680 0.056091 H\n0.147627 0.526784 0.306955 H\n0.155900 0.078443 0.019842 H\n0.367589 0.880057 0.504843 H\n0.259447 0.114665 0.609518 H\n0.834738 0.280375 0.451314 H\n0.860085 0.629320 0.943909 H\n0.754439 0.805821 0.672333 H\n0.768517 0.154248 0.171595 H\n0.334738 0.219625 0.548686 H\n0.254244 0.785208 0.211456 H\n0.131891 0.801265 0.956614 H\n0.721273 0.610135 0.305512 H\n0.294456 0.325791 0.324939 H\n0.386356 0.093845 0.601673 H\n0.105693 0.322942 0.940036 H\n0.786779 0.856212 0.884269 H\n0.254439 0.694179 0.327667 H\n0.886356 0.406155 0.398327 H\n0.313125 0.795794 0.741034 H\n0.842406 0.376791 0.077578 H\n0.741988 0.940139 0.152418 H\n0.778727 0.110135 0.305512 H\n0.258012 0.059861 0.847582 H\n0.984454 0.674634 0.510743 H\n0.022657 0.502485 0.287668 H\n0.686875 0.204206 0.258966 H\n0.754244 0.714792 0.788544 H\n0.286779 0.643788 0.115731 H\n0.241988 0.559861 0.847582 H\n0.632411 0.119943 0.495157 H\n0.205544 0.825791 0.324939 H\n0.344100 0.578443 0.019842 H\n0.745756 0.214792 0.788544 H\n0.383727 0.028809 0.842362 H\n0.655900 0.421557 0.980158 H\n0.231483 0.845752 0.828405 H\n0.582212 0.566069 0.065332 H\n0.245756 0.285208 0.211456 H\n0.556922 0.651616 0.948485 H\n0.522657 0.997515 0.712332 H\n0.731483 0.654248 0.171595 H\n0.056922 0.848384 0.051515 H\n0.705544 0.674209 0.675061 H\n0.894307 0.677058 0.059964 H\n0.278727 0.389865 0.694488 H\n0.213221 0.143788 0.115731 H\n0.342406 0.123209 0.922422 H\n0.019862 0.392663 0.007691 H\n0.639915 0.129320 0.943909 H\n0.139915 0.370680 0.056091 H\n0.892184 0.513011 0.810976 H\n0.607816 0.013011 0.810976 H\n0.616273 0.971191 0.157638 H\n0.631891 0.698735 0.043386 H\n0.883727 0.471191 0.157638 H\n0.813125 0.704206 0.258966 H\n0.117207 0.238591 0.510295 H\n0.632311 0.466159 0.848403 H\n0.245561 0.194179 0.327667 H\n0.759447 0.385335 0.390482 H\n0.480138 0.892663 0.007691 H\n0.515546 0.174634 0.510743 H\n0.740553 0.885335 0.390482 H\n0.868109 0.198735 0.043386 H\n0.268517 0.345752 0.828405 H\n0.613644 0.906155 0.398327 H\n0.980138 0.607337 0.992309 H\n0.477343 0.002485 0.287668 H\n0.116273 0.528809 0.842362 H\n0.107816 0.486989 0.189024 H\n0.657594 0.876791 0.077578 H\n0.186875 0.295794 0.741034 H\n0.519862 0.107337 0.992309 H\n0.132311 0.033841 0.151597 H\n0.852373 0.473216 0.693045 H\n0.394307 0.822942 0.940036 H\n0.794456 0.174209 0.675061 H\n0.221273 0.889865 0.694488 H\n0.867589 0.619943 0.495157 H\n0.745561 0.305821 0.672333 H\n0.665262 0.780375 0.451314 H\n0.443078 0.348384 0.051515 H\n0.844100 0.921557 0.980158 H\n0.484454 0.825366 0.489257 H\n0.352373 0.026784 0.306955 H\n0.082212 0.933931 0.934668 H\n0.917788 0.066069 0.065332 H\n0.417788 0.433931 0.934668 H\n0.015546 0.325366 0.489257 H\n0.132411 0.380057 0.504843 H\n0.157594 0.623209 0.922422 H\n0.943078 0.151616 0.948485 H\n0.647627 0.973216 0.693045 H\n0.617207 0.261409 0.489705 H\n0.713221 0.356212 0.884269 H\n0.758012 0.440139 0.152418 H\n0.368109 0.301265 0.956614 H\n0.867689 0.966159 0.848403 H\n0.592622 0.182977 0.528812 C\n0.262267 0.320109 0.752244 C\n0.354220 0.605620 0.095374 C\n0.092622 0.317023 0.471188 C\n0.419832 0.834915 0.017126 C\n0.263984 0.779144 0.294981 C\n0.236016 0.279144 0.294981 C\n0.931896 0.149788 0.031607 C\n0.169393 0.653685 0.612900 C\n0.736016 0.220856 0.705019 C\n0.737733 0.679891 0.247756 C\n0.403855 0.974886 0.272286 C\n0.331606 0.093953 0.848218 C\n0.580168 0.165085 0.982874 C\n0.237733 0.820109 0.752244 C\n0.831606 0.406047 0.151782 C\n0.407378 0.817023 0.471188 C\n0.919832 0.665085 0.982874 C\n0.596145 0.025114 0.727714 C\n0.830607 0.346315 0.387100 C\n0.854220 0.894380 0.904626 C\n0.763984 0.720856 0.705019 C\n0.096145 0.474886 0.272286 C\n0.762267 0.179891 0.247756 C\n0.068104 0.850212 0.968393 C\n0.903855 0.525114 0.727714 C\n0.669393 0.846315 0.387100 C\n0.145780 0.105620 0.095374 C\n0.907378 0.682977 0.528812 C\n0.330607 0.153685 0.612900 C\n0.645780 0.394380 0.904626 C\n0.431896 0.350212 0.968393 C\n0.080168 0.334915 0.017126 C\n0.568104 0.649788 0.031607 C\n0.668394 0.906047 0.151782 C\n0.168394 0.593953 0.848218 C\n0.858792 0.023605 0.515761 Br\n0.358792 0.476395 0.484239 Br\n0.141208 0.976395 0.484239 Br\n0.455592 0.621097 0.752101 Br\n0.544408 0.378903 0.247899 Br\n0.955592 0.878903 0.247899 Br\n0.044408 0.121097 0.752101 Br\n0.641208 0.523605 0.515761 Br\n",
"nsites": 172,
"nelements": 6,
"elements": [
"Cd",
"Si",
"P",
"H",
"C",
"Br"
],
"chemical_system": "Br-C-Cd-H-P-Si",
"density": 1.538544389200465,
"density_atomic": 0.07621265438514395,
"volume": 2256.8430582510687,
"volume_molar": 7.901759633730706,
"formula_full": "Cd4 Si12 P4 H108 C36 Br8",
"formula_reduced": "CdSi3PH27C9Br2",
"formula_anonymous": "ABC2D3E9F27",
"energy": -852.8962813300001,
"energy_per_atom": -4.95869931005814,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -848.62428133,
"band_gap": 3.6784,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005662,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:51.727000Z",
"spacegroup": 14
},
{
"id": "mp-704853",
"created_at": "2022-09-04T14:44:18.190063Z",
"structure_string": "Cr4 Fe16 P8 C72 O72\n1.0\n9.387316 0.182602 0.000000\n-4.135107 13.861266 0.000000\n0.000000 0.000000 23.009137\nCr Fe P C O\n4 16 8 72 72\ndirect\n0.686189 0.765664 0.524366 Cr\n0.813811 0.734336 0.024366 Cr\n0.186189 0.265664 0.975634 Cr\n0.313811 0.234336 0.475634 Cr\n0.631187 0.886700 0.358571 Fe\n0.856772 0.299166 0.102971 Fe\n0.459062 0.299273 0.657277 Fe\n0.040938 0.200727 0.157277 Fe\n0.959062 0.799273 0.842723 Fe\n0.540938 0.700727 0.342723 Fe\n0.145935 0.651108 0.718066 Fe\n0.131187 0.386700 0.141429 Fe\n0.868813 0.613300 0.858571 Fe\n0.368813 0.113300 0.641429 Fe\n0.643228 0.200834 0.602971 Fe\n0.354065 0.848892 0.218066 Fe\n0.356772 0.799166 0.397029 Fe\n0.854065 0.348892 0.281934 Fe\n0.143228 0.700834 0.897029 Fe\n0.645935 0.151108 0.781934 Fe\n0.951034 0.324746 0.197599 P\n0.048966 0.675254 0.802401 P\n0.066289 0.273938 0.070709 P\n0.548966 0.175254 0.697599 P\n0.566289 0.773938 0.429291 P\n0.451034 0.824746 0.302401 P\n0.933711 0.726062 0.929291 P\n0.433711 0.226062 0.570709 P\n0.183106 0.761515 0.238737 C\n0.815433 0.864479 0.994420 C\n0.785278 0.630783 0.946270 C\n0.769693 0.777049 0.100279 C\n0.897255 0.794528 0.502393 C\n0.226518 0.856031 0.366126 C\n0.396945 0.995890 0.644417 C\n0.448593 0.585443 0.371646 C\n0.322433 0.444223 0.065684 C\n0.214722 0.369217 0.053730 C\n0.250368 0.566299 0.706153 C\n0.486103 0.339518 0.731673 C\n0.281955 0.809875 0.915661 C\n0.896945 0.495890 0.855583 C\n0.781955 0.309875 0.584339 C\n0.230307 0.222950 0.899721 C\n0.714722 0.869217 0.446270 C\n0.750368 0.066299 0.793847 C\n0.684567 0.635521 0.494420 C\n0.249632 0.933701 0.206153 C\n0.816894 0.238485 0.761263 C\n0.720658 0.597024 0.807093 C\n0.730307 0.722951 0.600279 C\n0.220658 0.097024 0.692907 C\n0.603055 0.004110 0.355583 C\n0.718045 0.190125 0.084339 C\n0.013897 0.160482 0.231673 C\n0.476679 0.709262 0.545589 C\n0.397255 0.294528 0.997607 C\n0.677567 0.555777 0.934316 C\n0.230096 0.198352 0.151962 C\n0.976679 0.209262 0.954411 C\n0.779342 0.902976 0.307093 C\n0.773482 0.143969 0.633874 C\n0.273482 0.643969 0.866126 C\n0.602745 0.705472 0.002393 C\n0.023321 0.790738 0.045589 C\n0.377085 0.781691 0.154935 C\n0.285278 0.130783 0.553730 C\n0.177567 0.055777 0.565684 C\n0.315433 0.364479 0.505580 C\n0.269693 0.277050 0.399721 C\n0.769904 0.801648 0.848038 C\n0.103055 0.504110 0.144417 C\n0.683106 0.261515 0.261263 C\n0.134521 0.635457 0.963990 C\n0.513897 0.660482 0.268327 C\n0.986103 0.839518 0.768327 C\n0.622915 0.218309 0.845065 C\n0.122915 0.718309 0.654935 C\n0.634521 0.135457 0.536010 C\n0.269904 0.301648 0.651962 C\n0.551407 0.414557 0.628354 C\n0.877085 0.281691 0.345065 C\n0.051407 0.914557 0.871646 C\n0.865479 0.364543 0.036010 C\n0.475918 0.057681 0.794380 C\n0.975918 0.557681 0.705620 C\n0.218045 0.690125 0.415661 C\n0.726518 0.356031 0.133874 C\n0.948593 0.085443 0.128354 C\n0.730096 0.698352 0.348038 C\n0.822433 0.944223 0.434316 C\n0.316894 0.738485 0.738737 C\n0.365479 0.864543 0.463990 C\n0.524082 0.942319 0.205620 C\n0.102745 0.205472 0.497607 C\n0.279342 0.402976 0.192907 C\n0.184567 0.135521 0.005580 C\n0.523321 0.290738 0.454411 C\n0.024082 0.442319 0.294380 C\n0.749632 0.433701 0.293847 C\n0.926346 0.424043 0.847795 O\n0.243087 0.302125 0.354546 O\n0.868880 0.496710 0.698465 O\n0.361753 0.606262 0.851678 O\n0.307721 0.118648 0.446924 O\n0.484004 0.695116 0.985946 O\n0.627108 0.121810 0.071652 O\n0.573145 0.488478 0.929244 O\n0.857872 0.167804 0.941928 O\n0.686257 0.559755 0.479290 O\n0.071739 0.709081 0.251987 O\n0.860809 0.908680 0.268585 O\n0.926855 0.011522 0.429244 O\n0.426346 0.924043 0.652205 O\n0.426855 0.511522 0.070756 O\n0.320559 0.512900 0.696641 O\n0.984004 0.195116 0.514054 O\n0.368880 0.996710 0.801535 O\n0.139191 0.091320 0.731415 O\n0.179441 0.987100 0.196641 O\n0.138247 0.893738 0.351678 O\n0.389727 0.512429 0.392430 O\n0.131120 0.503290 0.301535 O\n0.861753 0.106262 0.648322 O\n0.186257 0.059755 0.020710 O\n0.631120 0.003290 0.198465 O\n0.110273 0.987571 0.892430 O\n0.127108 0.621810 0.428348 O\n0.192278 0.381352 0.946924 O\n0.571739 0.209081 0.248013 O\n0.743087 0.802125 0.145454 O\n0.756913 0.697875 0.645454 O\n0.679441 0.487100 0.303359 O\n0.573654 0.075957 0.347795 O\n0.872892 0.378190 0.571652 O\n0.994889 0.870057 0.721694 O\n0.813743 0.940245 0.979290 O\n0.515996 0.304884 0.014054 O\n0.313743 0.440245 0.520710 O\n0.357872 0.667804 0.558072 O\n0.372892 0.878190 0.928348 O\n0.370319 0.901948 0.508602 O\n0.351017 0.195306 0.145085 O\n0.692279 0.881352 0.553076 O\n0.428261 0.790919 0.751987 O\n0.648983 0.804694 0.854915 O\n0.889727 0.012429 0.107570 O\n0.494889 0.370057 0.778306 O\n0.073145 0.988478 0.570756 O\n0.870319 0.401948 0.991398 O\n0.928261 0.290919 0.748013 O\n0.142128 0.832196 0.058072 O\n0.256913 0.197875 0.854546 O\n0.110358 0.760742 0.613252 O\n0.610273 0.487571 0.607570 O\n0.639191 0.591320 0.768585 O\n0.629681 0.098052 0.491398 O\n0.851017 0.695306 0.354915 O\n0.360809 0.408680 0.231415 O\n0.005111 0.129943 0.278306 O\n0.889642 0.239258 0.386748 O\n0.148983 0.304694 0.645085 O\n0.129681 0.598052 0.008602 O\n0.807721 0.618648 0.053076 O\n0.610358 0.260742 0.886748 O\n0.073654 0.575957 0.152205 O\n0.389642 0.739258 0.113252 O\n0.505111 0.629943 0.221694 O\n0.638247 0.393738 0.148322 O\n0.015996 0.804884 0.485946 O\n0.642128 0.332196 0.441928 O\n0.820559 0.012900 0.803359 O\n",
"nsites": 172,
"nelements": 5,
"elements": [
"Cr",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Cr-Fe-O-P",
"density": 1.8561302265137558,
"density_atomic": 0.05711772243588443,
"volume": 3011.324553304323,
"volume_molar": 10.543383915141138,
"formula_full": "Cr4 Fe16 P8 C72 O72",
"formula_reduced": "CrFe4P2(CO)18",
"formula_anonymous": "AB2C4D18E18",
"energy": -1320.471004,
"energy_per_atom": -7.677157,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1226.915004,
"band_gap": 0.6632,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.9762675,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:38.496000Z",
"spacegroup": 14
}
]
}