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{
"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-1180044",
"created_at": "2022-09-04T14:43:07.654009Z",
"structure_string": "P2 H48 W24 C12 N6 O80\n1.0\n8.559697 4.941943 8.751033\n-8.559697 4.941943 8.751033\n0.000000 -9.883886 8.751033\nP H W C N O\n2 48 24 12 6 80\ndirect\n0.734117 0.734117 0.734117 P\n0.265883 0.265883 0.265883 P\n0.872283 0.255835 0.872222 H\n0.255835 0.872222 0.872283 H\n0.872222 0.872283 0.255835 H\n0.127717 0.744165 0.127778 H\n0.744165 0.127778 0.127717 H\n0.127778 0.127717 0.744165 H\n0.786520 0.159381 0.891638 H\n0.159381 0.891638 0.786520 H\n0.891638 0.786520 0.159381 H\n0.786499 0.891631 0.159357 H\n0.891631 0.159357 0.786499 H\n0.159357 0.786499 0.891631 H\n0.213480 0.840619 0.108362 H\n0.840619 0.108362 0.213480 H\n0.108362 0.213480 0.840619 H\n0.213501 0.108369 0.840643 H\n0.108369 0.840643 0.213501 H\n0.840643 0.213501 0.108369 H\n0.658414 0.284309 0.658460 H\n0.284309 0.658460 0.658414 H\n0.658460 0.658414 0.284309 H\n0.341586 0.715691 0.341540 H\n0.715691 0.341540 0.341586 H\n0.341540 0.341586 0.715691 H\n0.655334 0.177004 0.760391 H\n0.177004 0.760391 0.655334 H\n0.760391 0.655334 0.177004 H\n0.655304 0.760386 0.177033 H\n0.760386 0.177033 0.655304 H\n0.177033 0.655304 0.760386 H\n0.344666 0.822996 0.239609 H\n0.822996 0.239609 0.344666 H\n0.239609 0.344666 0.822996 H\n0.344696 0.239614 0.822967 H\n0.239614 0.822967 0.344696 H\n0.822967 0.344696 0.239614 H\n0.712605 0.325733 0.809256 H\n0.325733 0.809256 0.712605 H\n0.809256 0.712605 0.325733 H\n0.712599 0.809259 0.325739 H\n0.809259 0.325739 0.712599 H\n0.325739 0.712599 0.809259 H\n0.287395 0.674267 0.190744 H\n0.674267 0.190744 0.287395 H\n0.190744 0.287395 0.674267 H\n0.287401 0.190741 0.674261 H\n0.190741 0.674261 0.287401 H\n0.674261 0.287401 0.190741 H\n0.916999 0.697551 0.917005 W\n0.697551 0.917005 0.916999 W\n0.917005 0.916999 0.697551 W\n0.083001 0.302449 0.082995 W\n0.302449 0.082995 0.083001 W\n0.082995 0.083001 0.302449 W\n0.741120 0.521053 0.946302 W\n0.521053 0.946302 0.741120 W\n0.946302 0.741120 0.521053 W\n0.741132 0.946291 0.521052 W\n0.946291 0.521052 0.741132 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O\n0.278312 0.579060 0.952821 O\n0.579060 0.952821 0.278312 O\n0.952821 0.278312 0.579060 O\n0.278303 0.952833 0.579061 O\n0.952833 0.579061 0.278303 O\n0.579061 0.278303 0.952833 O\n0.462926 0.462939 0.788597 O\n0.462939 0.788597 0.462926 O\n0.788597 0.462926 0.462939 O\n0.537074 0.537061 0.211403 O\n0.537061 0.211403 0.537074 O\n0.211403 0.537074 0.537061 O\n",
"nsites": 172,
"nelements": 6,
"elements": [
"P",
"H",
"W",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-P-W",
"density": 4.508619562071588,
"density_atomic": 0.07743935934278609,
"volume": 2221.09275515362,
"volume_molar": 7.776589077064718,
"formula_full": "P2 H48 W24 C12 N6 O80",
"formula_reduced": "PH24W12C6N3O40",
"formula_anonymous": "AB3C6D12E24F40",
"energy": -1294.24681122,
"energy_per_atom": -7.524690762906976,
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"is_stable": null,
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"energy_uncorrected": -1130.60881122,
"band_gap": 3.3213,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0006282,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:04.387000Z",
"spacegroup": 166
},
{
"id": "mp-1212343",
"created_at": "2022-09-04T14:45:30.809591Z",
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Li\n0.762738 0.567452 0.739164 Li\n0.429405 0.171712 0.432548 Li\n0.096071 0.260836 0.828288 Li\n0.491558 0.919555 0.629978 Li\n0.158225 0.710424 0.080445 Li\n0.824891 0.370022 0.289576 Li\n0.440620 0.919918 0.300732 Li\n0.107287 0.380813 0.080082 Li\n0.773953 0.699268 0.619187 Li\n0.761823 0.902837 0.415185 Li\n0.428490 0.512348 0.097163 Li\n0.095156 0.584815 0.487652 Li\n0.437120 0.570941 0.623755 Li\n0.103787 0.052815 0.429059 Li\n0.770453 0.376245 0.947185 Li\n0.826018 0.718123 0.960520 Li\n0.492685 0.242398 0.281877 Li\n0.159351 0.039480 0.757602 Li\n0.703545 0.906339 0.072493 Li\n0.370212 0.166155 0.093661 Li\n0.036878 0.927507 0.833845 Li\n0.562414 0.836218 0.408457 Li\n0.229081 0.572239 0.163782 Li\n0.895747 0.591543 0.427761 Li\n0.490124 0.605063 0.969104 Li\n0.156791 0.364042 0.394937 Li\n0.823457 0.030896 0.635958 Li\n0.561781 0.499891 0.736994 Li\n0.228448 0.237103 0.500109 Li\n0.895114 0.263006 0.762897 Li\n0.742857 0.181960 0.560327 Li\n0.409524 0.378368 0.818040 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Cu\n0.616893 0.039238 0.416131 Cu\n0.283559 0.376892 0.960762 Cu\n0.350044 0.869249 0.458420 Cu\n0.016711 0.589171 0.130751 Cu\n0.683377 0.541580 0.410829 Cu\n0.691899 0.706554 0.247375 Cu\n0.358566 0.540821 0.293446 Cu\n0.025232 0.752625 0.459179 Cu\n0.922514 0.757623 0.799232 Cu\n0.589181 0.041610 0.242377 Cu\n0.255847 0.200768 0.958390 Cu\n0.466196 0.706537 0.848055 Cu\n0.132863 0.141518 0.293463 Cu\n0.799529 0.151945 0.858482 Cu\n0.986310 0.248124 0.281976 Cu\n0.652977 0.033851 0.751876 Cu\n0.319643 0.718024 0.966149 Cu\n0.520986 0.713521 0.194349 Cu\n0.187653 0.480828 0.286479 Cu\n0.854319 0.805651 0.519172 Cu\n0.679807 0.538735 0.905688 Cu\n0.346474 0.366953 0.461265 Cu\n0.013140 0.094312 0.633047 Cu\n0.798126 0.818938 0.191210 Cu\n0.464793 0.372272 0.181062 Cu\n0.131459 0.808790 0.627728 Cu\n0.352103 0.538319 0.794238 Cu\n0.018770 0.255918 0.461681 Cu\n0.685436 0.205762 0.744082 Cu\n0.678210 0.865333 0.575455 Cu\n0.344877 0.710122 0.134667 Cu\n0.011543 0.424545 0.289878 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"updated_at": "2021-11-28T01:37:03.137000Z",
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},
{
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"created_at": "2022-09-04T14:39:42.178936Z",
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"updated_at": "2021-11-28T01:34:34.657000Z",
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},
{
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H\n0.523670 0.588164 0.821947 H\n0.566375 0.203717 0.357309 C\n0.433625 0.296283 0.857309 C\n0.433625 0.796283 0.642691 C\n0.566375 0.703717 0.142691 C\n0.822415 0.200396 0.429776 C\n0.177585 0.299604 0.929776 C\n0.177585 0.799604 0.570224 C\n0.822415 0.700396 0.070224 C\n0.370706 0.295346 0.488218 C\n0.629294 0.204654 0.988218 C\n0.629294 0.704654 0.511782 C\n0.370706 0.795346 0.011782 C\n0.606756 0.296977 0.572079 C\n0.393244 0.203023 0.072079 C\n0.393244 0.703023 0.427921 C\n0.606756 0.796977 0.927921 C\n0.155699 0.063216 0.612481 C\n0.844301 0.436784 0.112481 C\n0.844301 0.936784 0.387519 C\n0.155699 0.563216 0.887519 C\n0.417232 0.091390 0.679609 C\n0.582768 0.408610 0.179609 C\n0.582768 0.908610 0.320391 C\n0.417232 0.591390 0.820391 C\n0.710878 0.005520 0.558376 Br\n0.289122 0.494480 0.058376 Br\n0.289122 0.994480 0.441624 Br\n0.710878 0.505520 0.941624 Br\n0.597624 0.046576 0.828637 Br\n0.402376 0.453424 0.328637 Br\n0.402376 0.953424 0.171363 Br\n0.597624 0.546576 0.671363 Br\n0.844283 0.271572 0.842355 Br\n0.155717 0.228428 0.342355 Br\n0.155717 0.728428 0.157645 Br\n0.844283 0.771572 0.657645 Br\n0.825837 0.126815 0.705109 Br\n0.174163 0.373185 0.205109 Br\n0.174163 0.873185 0.294891 Br\n0.825837 0.626815 0.794891 Br\n0.911733 0.052523 0.919123 Br\n0.088267 0.447477 0.419123 Br\n0.088267 0.947477 0.080877 Br\n0.911733 0.552523 0.580877 Br\n0.877727 0.910641 0.796424 Br\n0.122273 0.589359 0.296424 Br\n0.122273 0.089359 0.203576 Br\n0.877727 0.410641 0.703576 Br\n0.114640 0.113927 0.800202 Br\n0.885360 0.386073 0.300202 Br\n0.885360 0.886073 0.199798 Br\n0.114640 0.613927 0.699798 Br\n0.017583 0.807633 0.928577 Br\n0.982417 0.692367 0.428577 Br\n0.982417 0.192367 0.071423 Br\n0.017583 0.307633 0.571423 Br\n0.276214 0.028434 0.930015 Br\n0.723786 0.471566 0.430015 Br\n0.723786 0.971566 0.069985 Br\n0.276214 0.528434 0.569985 Br\n0.236315 0.866952 0.800187 Br\n0.763686 0.633048 0.300187 Br\n0.763686 0.133048 0.199813 Br\n0.236315 0.366952 0.699813 Br\n0.622529 0.036223 0.418730 O\n0.377471 0.463777 0.918730 O\n0.377471 0.963777 0.581270 O\n0.622529 0.536223 0.081270 O\n0.559123 0.159505 0.478475 O\n0.440877 0.340495 0.978475 O\n0.440877 0.840495 0.521525 O\n0.559123 0.659505 0.021525 O\n0.412128 0.130060 0.558187 O\n0.587872 0.369940 0.058187 O\n0.587872 0.869940 0.441813 O\n0.412128 0.630060 0.941813 O\n",
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"elements": [
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],
"chemical_system": "Br-C-H-O-Si-Zr",
"density": 2.419583793682226,
"density_atomic": 0.04955902486890934,
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"volume_molar": 12.151451276390969,
"formula_full": "Zr10 Si12 H72 C24 Br40 O12",
"formula_reduced": "Zr5Si6H36C12(Br10O3)2",
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"updated_at": "2021-11-28T01:36:15.549000Z",
"spacegroup": 14
},
{
"id": "mp-1196240",
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"volume_molar": 7.24276669877713,
"formula_full": "U2 Si16 H112 C32 N8",
"formula_reduced": "USi8H56(C4N)4",
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"energy": -897.32767125,
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"updated_at": "2021-11-28T01:34:28.622000Z",
"spacegroup": 15
},
{
"id": "mp-1196830",
"created_at": "2022-09-04T14:41:49.416639Z",
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{
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{
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"updated_at": "2021-11-28T01:38:20.452000Z",
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},
{
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"created_at": "2022-09-04T14:44:15.560141Z",
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}
]
}