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{
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"structure_string": "Cu4 H88 C32 N40 O4\n1.0\n3.585706 15.534666 0.000000\n-3.585706 15.534666 0.000000\n0.000000 4.568244 13.210185\nCu H C N O\n4 88 32 40 4\ndirect\n0.000000 0.500000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.794319 0.205681 0.250000 Cu\n0.205681 0.794319 0.750000 Cu\n0.821428 0.532135 0.965795 H\n0.467865 0.178572 0.534205 H\n0.178572 0.467865 0.034205 H\n0.532135 0.821428 0.465795 H\n0.931472 0.329658 0.905199 H\n0.670342 0.068528 0.594801 H\n0.068528 0.670342 0.094801 H\n0.329658 0.931472 0.405199 H\n0.128414 0.095094 0.949109 H\n0.904906 0.871586 0.550891 H\n0.871586 0.904906 0.050891 H\n0.095094 0.128414 0.449109 H\n0.295815 0.217236 0.107091 H\n0.782764 0.704185 0.392909 H\n0.704185 0.782764 0.892909 H\n0.217236 0.295815 0.607091 H\n0.915004 0.257423 0.148974 H\n0.742577 0.084996 0.351026 H\n0.084996 0.742577 0.851026 H\n0.257423 0.915004 0.648974 H\n0.929620 0.377540 0.293951 H\n0.622460 0.070380 0.206049 H\n0.070380 0.622460 0.706049 H\n0.377540 0.929620 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N\n0.737386 0.291225 0.539245 N\n0.708775 0.262614 0.960755 N\n0.262614 0.708775 0.460755 N\n0.291225 0.737386 0.039245 N\n0.555422 0.756040 0.919170 O\n0.243960 0.444578 0.580830 O\n0.444578 0.243960 0.080830 O\n0.756040 0.555422 0.419170 O\n",
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"elements": [
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],
"chemical_system": "C-Cu-H-N-O",
"density": 1.5249186359800997,
"density_atomic": 0.11415469768579749,
"volume": 1471.6871351401394,
"volume_molar": 5.275420882437538,
"formula_full": "Cu4 H88 C32 N40 O4",
"formula_reduced": "CuH22C8N10O",
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"energy": -1010.88188918,
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"updated_at": "2021-11-28T01:37:58.276000Z",
"spacegroup": 15
},
{
"id": "mp-707908",
"created_at": "2022-09-04T14:42:27.753075Z",
"structure_string": "K24 P24 H32 O88\n1.0\n7.640278 0.000000 0.000000\n0.000000 11.336401 0.000000\n0.000000 0.000000 26.948949\nK P H O\n24 24 32 88\ndirect\n0.766785 0.490563 0.035480 K\n0.266785 0.009437 0.964520 K\n0.233215 0.990563 0.464520 K\n0.733215 0.509437 0.535480 K\n0.233215 0.509437 0.964520 K\n0.733215 0.990563 0.035480 K\n0.766785 0.009437 0.535480 K\n0.266785 0.490563 0.464520 K\n0.730001 0.482451 0.206655 K\n0.230001 0.017549 0.793345 K\n0.269999 0.982451 0.293345 K\n0.769999 0.517549 0.706655 K\n0.269999 0.517549 0.793345 K\n0.769999 0.982451 0.206655 K\n0.730001 0.017549 0.706655 K\n0.230001 0.482451 0.293345 K\n0.865944 0.027556 0.375511 K\n0.365944 0.472444 0.624489 K\n0.134056 0.527556 0.124489 K\n0.634056 0.972444 0.875511 K\n0.134056 0.972444 0.624489 K\n0.634056 0.527556 0.375511 K\n0.865944 0.472444 0.875511 K\n0.365944 0.027556 0.124489 K\n0.609917 0.243954 0.459939 P\n0.109917 0.256046 0.540061 P\n0.390083 0.743954 0.040061 P\n0.890083 0.756046 0.959939 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O\n0.932878 0.403745 0.356988 O\n0.432878 0.096255 0.643012 O\n0.067122 0.903745 0.143012 O\n0.567122 0.596255 0.856988 O\n0.067122 0.596255 0.643012 O\n0.567122 0.903745 0.356988 O\n0.932878 0.096255 0.856988 O\n0.432878 0.403745 0.143012 O\n",
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"elements": [
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"density": 2.220987795112928,
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"formula_full": "K24 P24 H32 O88",
"formula_reduced": "K3P3H4O11",
"formula_anonymous": "A3B3C4D11",
"energy": -1084.21485551,
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"updated_at": "2021-11-28T01:35:42.942000Z",
"spacegroup": 61
},
{
"id": "mp-1229321",
"created_at": "2022-09-04T14:45:19.988261Z",
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"elements": [
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"updated_at": "2021-11-28T01:36:57.148000Z",
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},
{
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0.725236 Te\n0.221142 0.934357 0.225236 Te\n0.359858 0.524823 0.866395 Te\n0.140142 0.024823 0.366395 Te\n0.640142 0.475177 0.133605 Te\n0.859858 0.975177 0.633605 Te\n0.258576 0.755906 0.763179 H\n0.241424 0.255906 0.263179 H\n0.741424 0.244094 0.236821 H\n0.758576 0.744094 0.736821 H\n0.212667 0.863452 0.635700 H\n0.287333 0.363452 0.135700 H\n0.787333 0.136548 0.364300 H\n0.712667 0.636548 0.864300 H\n0.208484 0.878316 0.790541 H\n0.291516 0.378316 0.290541 H\n0.791516 0.121684 0.209459 H\n0.708484 0.621684 0.709459 H\n0.227299 0.107739 0.709348 H\n0.272701 0.607739 0.209348 H\n0.772701 0.892261 0.290652 H\n0.727299 0.392261 0.790652 H\n0.230294 0.102363 0.551146 H\n0.269706 0.602363 0.051146 H\n0.769706 0.897637 0.448854 H\n0.730294 0.397637 0.948854 H\n0.291824 0.175546 0.610738 H\n0.208176 0.675546 0.110738 H\n0.708176 0.824454 0.389262 H\n0.791824 0.324454 0.889262 H\n0.299345 0.971378 0.869274 H\n0.200655 0.471378 0.369274 H\n0.700655 0.028622 0.130726 H\n0.799345 0.528622 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H\n0.907644 0.186301 0.378874 H\n0.407644 0.313699 0.121126 H\n0.092356 0.813699 0.621126 H\n0.535844 0.738072 0.755399 H\n0.964156 0.238072 0.255399 H\n0.464156 0.261928 0.244601 H\n0.035844 0.761928 0.744601 H\n0.515317 0.694229 0.920403 H\n0.984683 0.194229 0.420403 H\n0.484683 0.305771 0.079597 H\n0.015317 0.805771 0.579597 H\n0.603339 0.059504 0.716382 H\n0.896661 0.559504 0.216382 H\n0.396661 0.940496 0.283618 H\n0.103339 0.440496 0.783618 H\n0.583785 0.936453 0.646143 H\n0.916215 0.436453 0.146143 H\n0.416215 0.063547 0.353857 H\n0.083785 0.563547 0.853857 H\n0.645771 0.905737 0.756941 H\n0.854229 0.405737 0.256941 H\n0.354229 0.094263 0.243059 H\n0.145771 0.594263 0.743059 H\n0.465189 0.901873 0.872362 H\n0.034811 0.401873 0.372362 H\n0.534811 0.098127 0.127638 H\n0.965189 0.598127 0.627638 H\n0.486807 0.952592 0.706816 H\n0.013193 0.452592 0.206816 H\n0.513193 0.047408 0.293184 H\n0.986807 0.547408 0.793184 H\n0.503780 0.060479 0.795512 H\n0.996220 0.560479 0.295512 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C\n0.998590 0.544429 0.699413 C\n0.286287 0.961730 0.684324 N\n0.213713 0.461730 0.184324 N\n0.713713 0.038270 0.315676 N\n0.786287 0.538270 0.815676 N\n0.557696 0.884689 0.836866 N\n0.942304 0.384689 0.336866 N\n0.442304 0.115311 0.163134 N\n0.057696 0.615311 0.663134 N\n",
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],
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"density": 3.5274567470429665,
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"formula_full": "Hg8 Te24 H96 C32 N8",
"formula_reduced": "HgTe3H12C4N",
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"energy": -797.7535029900001,
"energy_per_atom": -4.748532755892858,
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"updated_at": "2021-11-28T01:37:35.842000Z",
"spacegroup": 14
},
{
"id": "mp-759776",
"created_at": "2022-09-04T14:41:35.530409Z",
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"updated_at": "2021-11-28T01:35:34.259000Z",
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{
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{
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Zn\n0.827481 0.989399 0.006886 Zn\n0.010601 0.838081 0.006886 Zn\n0.838081 0.827481 0.506886 Zn\n0.004240 0.335801 0.168143 Zn\n0.668438 0.004240 0.668143 Zn\n0.335801 0.331562 0.668143 Zn\n0.664199 0.668438 0.168143 Zn\n0.331562 0.995760 0.168143 Zn\n0.995760 0.664199 0.668143 Zn\n0.508486 0.339275 0.159908 Zn\n0.169211 0.508486 0.659908 Zn\n0.339275 0.830789 0.659908 Zn\n0.660725 0.169211 0.159908 Zn\n0.830789 0.491514 0.159908 Zn\n0.491514 0.660725 0.659908 Zn\n0.329400 0.495502 0.160535 Zn\n0.833897 0.329400 0.660535 Zn\n0.495502 0.166103 0.660535 Zn\n0.504498 0.833897 0.160535 Zn\n0.166103 0.670600 0.160535 Zn\n0.670600 0.504498 0.660535 Zn\n0.159632 0.173786 0.612634 P\n0.985846 0.159632 0.112634 P\n0.173786 0.014154 0.112634 P\n0.826214 0.985846 0.612634 P\n0.014154 0.840368 0.612634 P\n0.840368 0.826214 0.112634 P\n0.009636 0.338469 0.559471 P\n0.671168 0.009636 0.059471 P\n0.338469 0.328832 0.059471 P\n0.661531 0.671168 0.559471 P\n0.328832 0.990364 0.559471 P\n0.990364 0.661531 0.059471 P\n0.170620 0.511538 0.053724 P\n0.659082 0.170620 0.553724 P\n0.511538 0.340918 0.553724 P\n0.488462 0.659082 0.053724 P\n0.340918 0.829380 0.053724 P\n0.829380 0.488462 0.553724 P\n0.326069 0.487959 0.551772 P\n0.838110 0.326069 0.051772 P\n0.487959 0.161890 0.051772 P\n0.512041 0.838110 0.551772 P\n0.161890 0.673931 0.551772 P\n0.673931 0.512041 0.051772 P\n0.039729 0.257712 0.071775 O\n0.782017 0.039729 0.571775 O\n0.257712 0.217983 0.571775 O\n0.742288 0.782017 0.071775 O\n0.217983 0.960271 0.071775 O\n0.960271 0.742288 0.571775 O\n0.120231 0.574345 0.562127 O\n0.545886 0.120231 0.062127 O\n0.574345 0.454114 0.062127 O\n0.425655 0.545886 0.562127 O\n0.454114 0.879769 0.562127 O\n0.879769 0.425655 0.062127 O\n0.201354 0.056505 0.282075 O\n0.144849 0.201354 0.782075 O\n0.056505 0.855151 0.782075 O\n0.943495 0.144849 0.282075 O\n0.855151 0.798646 0.282075 O\n0.798646 0.943495 0.782075 O\n0.240756 0.284830 0.104106 O\n0.955926 0.240756 0.604106 O\n0.284830 0.044074 0.604106 O\n0.715170 0.955926 0.104106 O\n0.044074 0.759244 0.104106 O\n0.759244 0.715170 0.604106 O\n0.213972 0.455323 0.074315 O\n0.758648 0.213972 0.574315 O\n0.455323 0.241352 0.574315 O\n0.544677 0.758648 0.074315 O\n0.241352 0.786028 0.074315 O\n0.786028 0.544677 0.574315 O\n0.113148 0.201385 0.487147 O\n0.911763 0.113148 0.987147 O\n0.201385 0.088237 0.987147 O\n0.798615 0.911763 0.487147 O\n0.088237 0.886852 0.487147 O\n0.886852 0.798615 0.987147 O\n0.071570 0.451623 0.071436 O\n0.619947 0.071570 0.571436 O\n0.451623 0.380053 0.571436 O\n0.548377 0.619947 0.071436 O\n0.380053 0.928430 0.071436 O\n0.928430 0.548377 0.571436 O\n0.050413 0.622316 0.062453 O\n0.428097 0.050413 0.562453 O\n0.622316 0.571903 0.562453 O\n0.377684 0.428097 0.062453 O\n0.571903 0.949587 0.062453 O\n0.949587 0.377684 0.562453 O\n0.121396 0.074481 0.606747 O\n0.046915 0.121396 0.106747 O\n0.074481 0.953085 0.106747 O\n0.925519 0.046915 0.606747 O\n0.953085 0.878604 0.606747 O\n0.878604 0.925519 0.106747 O\n0.285714 0.546468 0.582299 O\n0.739246 0.285714 0.082299 O\n0.546468 0.260754 0.082299 O\n0.453532 0.739246 0.582299 O\n0.260754 0.714286 0.582299 O\n0.714286 0.453532 0.082299 O\n0.204895 0.585364 0.181982 O\n0.619531 0.204895 0.681982 O\n0.585364 0.380469 0.681982 O\n0.414636 0.619531 0.181982 O\n0.380469 0.795105 0.181982 O\n0.795105 0.414636 0.681982 O\n0.084106 0.385717 0.684429 O\n0.698389 0.084106 0.184429 O\n0.385717 0.301611 0.184429 O\n0.614283 0.698389 0.684429 O\n0.301611 0.915894 0.684429 O\n0.915894 0.614283 0.184429 O\n0.191614 0.555319 0.885153 O\n0.636295 0.191614 0.385153 O\n0.555319 0.363705 0.385153 O\n0.444681 0.636295 0.885153 O\n0.363705 0.808386 0.885153 O\n0.808386 0.444681 0.385153 O\n0.051642 0.350537 0.390479 O\n0.701105 0.051642 0.890479 O\n0.350537 0.298895 0.890479 O\n0.649463 0.701105 0.390479 O\n0.298895 0.948358 0.390479 O\n0.948358 0.649463 0.890479 O\n0.292765 0.413876 0.678897 O\n0.878888 0.292765 0.178897 O\n0.413876 0.121112 0.178897 O\n0.586124 0.878888 0.678897 O\n0.121112 0.707235 0.678897 O\n0.707235 0.586124 0.178897 O\n0.301158 0.445746 0.382413 O\n0.855412 0.301158 0.882413 O\n0.445746 0.144588 0.882413 O\n0.554254 0.855412 0.382413 O\n0.144588 0.698842 0.382413 O\n0.698842 0.554254 0.882413 O\n",
"nsites": 168,
"nelements": 5,
"elements": [
"K",
"Na",
"Zn",
"P",
"O"
],
"chemical_system": "K-Na-O-P-Zn",
"density": 3.2628015697386643,
"density_atomic": 0.07287464955122502,
"volume": 2305.3284102849716,
"volume_molar": 8.263697729025674,
"formula_full": "K8 Na16 Zn24 P24 O96",
"formula_reduced": "KNa2Zn3(PO4)3",
"formula_anonymous": "AB2C3D3E12",
"energy": -1084.9210365,
"energy_per_atom": -6.4578633125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1018.9690365,
"band_gap": 3.8578,
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"is_magnetic": false,
"total_magnetization": 0.3081968,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:34.531000Z",
"spacegroup": 173
},
{
"id": "mp-680077",
"created_at": "2022-09-04T14:43:21.635971Z",
"structure_string": "Ta48 Br120\n1.0\n-10.859909 10.859909 10.859909\n10.859909 -10.859909 10.859909\n10.859909 10.859909 -10.859909\nTa Br\n48 120\ndirect\n0.396113 0.983623 0.524400 Ta\n0.412490 0.016377 0.040777 Ta\n0.024400 0.483623 0.896113 Ta\n0.959223 0.871714 0.975600 Ta\n0.371714 0.412490 0.896113 Ta\n0.483623 0.087510 0.459223 Ta\n0.475600 0.603887 0.016377 Ta\n0.896113 0.371714 0.412490 Ta\n0.524400 0.628286 0.540777 Ta\n0.540777 0.524400 0.628286 Ta\n0.087510 0.128286 0.603887 Ta\n0.896113 0.024400 0.483623 Ta\n0.871714 0.396113 0.912490 Ta\n0.912490 0.540777 0.516377 Ta\n0.396113 0.912490 0.871714 Ta\n0.959223 0.587510 0.983623 Ta\n0.371714 0.459223 0.475600 Ta\n0.524400 0.396113 0.983623 Ta\n0.040777 0.412490 0.016377 Ta\n0.983623 0.959223 0.587510 Ta\n0.483623 0.896113 0.024400 Ta\n0.983623 0.524400 0.396113 Ta\n0.628286 0.587510 0.103887 Ta\n0.087510 0.459223 0.483623 Ta\n0.628286 0.540777 0.524400 Ta\n0.103887 0.628286 0.587510 Ta\n0.516377 0.103887 0.975600 Ta\n0.871714 0.975600 0.959223 Ta\n0.024400 0.040777 0.128286 Ta\n0.603887 0.087510 0.128286 Ta\n0.128286 0.603887 0.087510 Ta\n0.040777 0.128286 0.024400 Ta\n0.603887 0.016377 0.475600 Ta\n0.975600 0.516377 0.103887 Ta\n0.516377 0.912490 0.540777 Ta\n0.975600 0.959223 0.871714 Ta\n0.128286 0.024400 0.040777 Ta\n0.459223 0.483623 0.087510 Ta\n0.103887 0.975600 0.516377 Ta\n0.912490 0.871714 0.396113 Ta\n0.587510 0.983623 0.959223 Ta\n0.459223 0.475600 0.371714 Ta\n0.016377 0.040777 0.412490 Ta\n0.475600 0.371714 0.459223 Ta\n0.540777 0.516377 0.912490 Ta\n0.587510 0.103887 0.628286 Ta\n0.412490 0.896113 0.371714 Ta\n0.016377 0.475600 0.603887 Ta\n0.293397 0.372718 0.979515 Br\n0.607104 0.553552 0.803552 Br\n0.628483 0.394849 0.487904 Br\n0.371517 0.605151 0.512096 Br\n0.946448 0.892896 0.696448 Br\n0.105151 0.871517 0.012096 Br\n0.392896 0.446448 0.196448 Br\n0.479515 0.106798 0.686119 Br\n0.128483 0.987904 0.894849 Br\n0.686119 0.706603 0.579321 Br\n0.393202 0.872718 0.579321 Br\n0.512096 0.371517 0.605151 Br\n0.520485 0.127282 0.206603 Br\n0.893202 0.313881 0.520485 Br\n0.605151 0.512096 0.371517 Br\n0.196448 0.303552 0.750000 Br\n0.696448 0.946448 0.892896 Br\n0.987904 0.593056 0.859421 Br\n0.020485 0.813881 0.393202 Br\n0.793397 0.479515 0.872718 Br\n0.406944 0.766366 0.394849 Br\n0.733634 0.093056 0.105151 Br\n0.872718 0.579321 0.393202 Br\n0.605151 0.593056 0.233634 Br\n0.871517 0.359421 0.766366 Br\n0.053552 0.107104 0.303552 Br\n0.266366 0.906944 0.894849 Br\n0.303552 0.053552 0.107104 Br\n0.446448 0.750000 0.053552 Br\n0.894849 0.266366 0.906944 Br\n0.553552 0.250000 0.946448 Br\n0.372718 0.893202 0.079321 Br\n0.750000 0.196448 0.303552 Br\n0.750000 0.053552 0.446448 Br\n0.106798 0.686119 0.479515 Br\n0.053552 0.446448 0.750000 Br\n0.871517 0.012096 0.105151 Br\n0.186119 0.606798 0.979515 Br\n0.706603 0.579321 0.686119 Br\n0.593056 0.859421 0.987904 Br\n0.107104 0.303552 0.053552 Br\n0.093056 0.105151 0.733634 Br\n0.803552 0.696448 0.250000 Br\n0.813881 0.920679 0.793397 Br\n0.012096 0.105151 0.871517 Br\n0.628483 0.733634 0.140579 Br\n0.627282 0.106798 0.920679 Br\n0.371517 0.266366 0.859421 Br\n0.606798 0.127282 0.420679 Br\n0.206603 0.520485 0.127282 Br\n0.593056 0.233634 0.605151 Br\n0.512096 0.640579 0.906944 Br\n0.359421 0.093056 0.487904 Br\n0.420679 0.606798 0.127282 Br\n0.394849 0.487904 0.628483 Br\n0.105151 0.733634 0.093056 Br\n0.553552 0.803552 0.607104 Br\n0.487904 0.628483 0.394849 Br\n0.406944 0.140579 0.012096 Br\n0.487904 0.359421 0.093056 Br\n0.920679 0.793397 0.813881 Br\n0.303552 0.750000 0.196448 Br\n0.793397 0.813881 0.920679 Br\n0.446448 0.196448 0.392896 Br\n0.686119 0.479515 0.106798 Br\n0.106798 0.920679 0.627282 Br\n0.894849 0.128483 0.987904 Br\n0.979515 0.293397 0.372718 Br\n0.233634 0.605151 0.593056 Br\n0.250000 0.803552 0.696448 Br\n0.627282 0.020485 0.706603 Br\n0.140579 0.012096 0.406944 Br\n0.140579 0.628483 0.733634 Br\n0.640579 0.906944 0.512096 Br\n0.020485 0.706603 0.627282 Br\n0.906944 0.894849 0.266366 Br\n0.093056 0.487904 0.359421 Br\n0.872718 0.793397 0.479515 Br\n0.946448 0.553552 0.250000 Br\n0.859421 0.371517 0.266366 Br\n0.127282 0.206603 0.520485 Br\n0.359421 0.766366 0.871517 Br\n0.579321 0.393202 0.872718 Br\n0.250000 0.946448 0.553552 Br\n0.393202 0.020485 0.813881 Br\n0.420679 0.313881 0.293397 Br\n0.766366 0.871517 0.359421 Br\n0.893202 0.079321 0.372718 Br\n0.906944 0.512096 0.640579 Br\n0.012096 0.406944 0.140579 Br\n0.372718 0.979515 0.293397 Br\n0.813881 0.393202 0.020485 Br\n0.128483 0.640579 0.233634 Br\n0.803552 0.607104 0.553552 Br\n0.206603 0.186119 0.079321 Br\n0.394849 0.406944 0.766366 Br\n0.079321 0.206603 0.186119 Br\n0.293397 0.420679 0.313881 Br\n0.979515 0.186119 0.606798 Br\n0.313881 0.520485 0.893202 Br\n0.920679 0.627282 0.106798 Br\n0.892896 0.696448 0.946448 Br\n0.079321 0.372718 0.893202 Br\n0.196448 0.392896 0.446448 Br\n0.479515 0.872718 0.793397 Br\n0.859421 0.987904 0.593056 Br\n0.579321 0.686119 0.706603 Br\n0.640579 0.233634 0.128483 Br\n0.520485 0.893202 0.313881 Br\n0.127282 0.420679 0.606798 Br\n0.766366 0.394849 0.406944 Br\n0.987904 0.894849 0.128483 Br\n0.706603 0.627282 0.020485 Br\n0.696448 0.250000 0.803552 Br\n0.266366 0.859421 0.371517 Br\n0.606798 0.979515 0.186119 Br\n0.733634 0.140579 0.628483 Br\n0.233634 0.128483 0.640579 Br\n0.186119 0.079321 0.206603 Br\n0.313881 0.293397 0.420679 Br\n",
"nsites": 168,
"nelements": 2,
"elements": [
"Ta",
"Br"
],
"chemical_system": "Br-Ta",
"density": 5.923026165844063,
"density_atomic": 0.03279221343637781,
"volume": 5123.167435035977,
"volume_molar": 18.364544899306434,
"formula_full": "Ta48 Br120",
"formula_reduced": "Ta2Br5",
"formula_anonymous": "A2B5",
"energy": -982.27182573,
"energy_per_atom": -5.846856105535714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -918.19182573,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0027697,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:13.420000Z",
"spacegroup": 230
}
]
}