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{
"id": "mp-675792",
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"structure_string": "Ga8 Hg4 Te16\n1.0\n7.532085 0.000000 0.000000\n-0.016618 -8.828645 0.000000\n-2.726564 0.003994 -14.179943\nGa Hg Te\n8 4 16\ndirect\n0.990867 0.744723 0.501451 Ga\n0.768736 0.233625 0.754563 Ga\n0.500348 0.247793 0.992563 Ga\n0.509482 0.754709 0.996607 Ga\n0.754692 0.986544 0.247652 Ga\n0.226816 0.258924 0.248114 Ga\n0.496279 0.504326 0.494269 Ga\n0.753468 0.764129 0.748189 Ga\n0.992790 0.004158 0.000076 Hg\n0.781103 0.519235 0.254348 Hg\n0.507229 0.996597 0.501117 Hg\n0.215786 0.492936 0.749132 Hg\n0.556641 0.239488 0.186863 Te\n0.824597 0.482170 0.453702 Te\n0.292781 0.738373 0.425432 Te\n0.068993 0.784551 0.689305 Te\n0.535613 0.002099 0.701471 Te\n0.057421 0.221033 0.684797 Te\n0.319205 0.998906 0.918659 Te\n0.821211 0.283851 0.941298 Te\n0.299843 0.502834 0.954006 Te\n0.824496 0.721954 0.936424 Te\n0.082204 0.502553 0.171434 Te\n0.534670 0.759505 0.185065 Te\n0.080519 0.984021 0.201901 Te\n0.841725 0.009376 0.436316 Te\n0.291659 0.261544 0.438699 Te\n0.570827 0.500044 0.686547 Te\n",
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{
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"structure_string": "Pr16 As8 S36\n1.0\n7.076387 0.000000 0.000000\n0.000000 7.140055 0.000000\n0.000000 0.000000 29.492462\nPr As S\n16 8 36\ndirect\n0.704401 0.544263 0.443288 Pr\n0.795599 0.044263 0.056712 Pr\n0.795599 0.455737 0.943288 Pr\n0.704401 0.955737 0.556712 Pr\n0.295599 0.455737 0.556712 Pr\n0.204401 0.955737 0.943288 Pr\n0.204401 0.544263 0.056712 Pr\n0.295599 0.044263 0.443288 Pr\n0.796520 0.821840 0.292788 Pr\n0.703480 0.321840 0.207212 Pr\n0.703480 0.178160 0.792788 Pr\n0.796520 0.678160 0.707212 Pr\n0.203480 0.178160 0.707212 Pr\n0.296520 0.678160 0.792788 Pr\n0.296520 0.821840 0.207212 Pr\n0.203480 0.321840 0.292788 Pr\n0.694991 0.575039 0.095624 As\n0.805009 0.075039 0.404376 As\n0.805009 0.424961 0.595624 As\n0.694991 0.924961 0.904376 As\n0.305009 0.424961 0.904376 As\n0.194991 0.924961 0.595624 As\n0.194991 0.575039 0.404376 As\n0.305009 0.075039 0.095624 As\n0.937928 0.750000 0.000000 S\n0.562072 0.250000 0.500000 S\n0.062072 0.250000 0.000000 S\n0.437928 0.750000 0.500000 S\n0.999546 0.072941 0.235573 S\n0.500454 0.572941 0.264427 S\n0.500454 0.927059 0.735573 S\n0.999546 0.427059 0.764427 S\n0.000454 0.927059 0.764427 S\n0.499546 0.427059 0.735573 S\n0.499546 0.072941 0.264427 S\n0.000454 0.572941 0.235573 S\n0.918188 0.883783 0.459331 S\n0.581812 0.383783 0.040669 S\n0.581812 0.116217 0.959331 S\n0.918188 0.616217 0.540669 S\n0.081812 0.116217 0.540669 S\n0.418188 0.616217 0.959331 S\n0.418188 0.883783 0.040669 S\n0.081812 0.383783 0.459331 S\n0.944849 0.521486 0.356202 S\n0.555151 0.021486 0.143798 S\n0.555151 0.478514 0.856202 S\n0.944849 0.978514 0.643798 S\n0.055151 0.478514 0.643798 S\n0.444849 0.978514 0.856202 S\n0.444849 0.521486 0.143798 S\n0.055151 0.021486 0.356202 S\n0.574604 0.870502 0.380253 S\n0.925396 0.370502 0.119747 S\n0.925396 0.129498 0.880253 S\n0.574604 0.629498 0.619747 S\n0.425396 0.129498 0.619747 S\n0.074604 0.629498 0.880253 S\n0.074604 0.870502 0.119747 S\n0.425396 0.370502 0.380253 S\n",
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{
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"created_at": "2022-09-04T14:43:00.790276Z",
"structure_string": "Sb4 H6 N2 F22\n1.0\n6.764691 0.000000 0.000000\n2.801581 8.111847 0.000000\n2.634868 1.144501 8.134259\nSb H N F\n4 6 2 22\ndirect\n0.623471 0.639853 0.680105 Sb\n0.376529 0.360147 0.319895 Sb\n0.798914 0.128127 0.770005 Sb\n0.201086 0.871873 0.229995 Sb\n0.190029 0.358132 0.981881 H\n0.809971 0.641868 0.018119 H\n0.072230 0.477242 0.828245 H\n0.927770 0.522758 0.171755 H\n0.935729 0.358241 0.983049 H\n0.064271 0.641759 0.016951 H\n0.044405 0.430271 0.953373 N\n0.955595 0.569729 0.046627 N\n0.532993 0.872552 0.667456 F\n0.467007 0.127448 0.332544 F\n0.639662 0.631660 0.459620 F\n0.360338 0.368340 0.540380 F\n0.337926 0.613115 0.759026 F\n0.662074 0.386885 0.240974 F\n0.927787 0.611461 0.637137 F\n0.072213 0.388539 0.362863 F\n0.635828 0.602289 0.907147 F\n0.364172 0.397711 0.092853 F\n0.778858 0.118493 0.559595 F\n0.221142 0.881507 0.440405 F\n0.089397 0.135649 0.686059 F\n0.910603 0.864351 0.313941 F\n0.863922 0.895393 0.844496 F\n0.136078 0.104607 0.155504 F\n0.495005 0.164249 0.858266 F\n0.504995 0.835751 0.141734 F\n0.814224 0.188182 0.968123 F\n0.185776 0.811818 0.031877 F\n0.717655 0.384904 0.699057 F\n0.282345 0.615096 0.300943 F\n",
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{
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"structure_string": "Fe6 Re2\n1.0\n2.547238 -4.411945 0.000000\n2.547238 4.411945 0.000000\n0.000000 0.000000 4.059677\nFe Re\n6 2\ndirect\n0.162575 0.325151 0.250000 Fe\n0.674849 0.837425 0.250000 Fe\n0.162575 0.837425 0.250000 Fe\n0.837425 0.674849 0.750000 Fe\n0.325151 0.162575 0.750000 Fe\n0.837425 0.162575 0.750000 Fe\n0.333333 0.666667 0.750000 Re\n0.666667 0.333333 0.250000 Re\n",
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{
"id": "mp-1103566",
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"structure_string": "K8 Zn2 Bi4\n1.0\n-3.135929 -5.354407 0.000000\n-3.135929 5.354407 0.000000\n0.000000 0.000000 -17.812760\nK Zn Bi\n8 2 4\ndirect\n0.222112 0.894284 0.895958 K\n0.894284 0.222112 0.104042 K\n0.777888 0.105716 0.395958 K\n0.105716 0.777888 0.604042 K\n0.562973 0.562973 0.000000 K\n0.437027 0.437027 0.500000 K\n0.506078 0.493922 0.750000 K\n0.493922 0.506078 0.250000 K\n0.836208 0.163792 0.750000 Zn\n0.163792 0.836208 0.250000 Zn\n0.896422 0.237185 0.893603 Bi\n0.237185 0.896422 0.106397 Bi\n0.103578 0.762815 0.393603 Bi\n0.762815 0.103578 0.606397 Bi\n",
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{
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"structure_string": "La1 Ge2 Ru2\n1.0\n-2.164782 2.164782 5.096531\n2.164782 -2.164782 5.096531\n2.164782 2.164782 -5.096531\nLa Ge Ru\n1 2 2\ndirect\n0.000000 0.000000 0.000000 La\n0.635453 0.635453 0.000000 Ge\n0.364547 0.364547 0.000000 Ge\n0.250000 0.750000 0.500000 Ru\n0.750000 0.250000 0.500000 Ru\n",
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{
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{
"id": "mp-1245983",
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"structure_string": "Li2 Sn2 N2\n1.0\n3.276733 0.000000 0.000000\n-1.638367 2.837745 0.000000\n0.000000 0.000000 10.045689\nLi Sn N\n2 2 2\ndirect\n0.666676 0.333353 0.729951 Li\n0.333324 0.666647 0.229951 Li\n0.999996 0.999992 0.498885 Sn\n0.000004 0.000008 0.998885 Sn\n0.333330 0.666659 0.615804 N\n0.666670 0.333341 0.115804 N\n",
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{
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"created_at": "2022-09-04T14:43:01.055169Z",
"structure_string": "Li20 Ti8 O26\n1.0\n7.784795 0.000000 0.000000\n2.147342 8.691992 0.000000\n3.323865 3.658327 9.536077\nLi Ti O\n20 8 26\ndirect\n0.516916 0.614640 0.097497 Li\n0.140522 0.538364 0.113782 Li\n0.191909 0.204591 0.034267 Li\n0.794333 0.061205 0.092829 Li\n0.487682 0.959090 0.130269 Li\n0.989830 0.304344 0.422593 Li\n0.399400 0.505458 0.373156 Li\n0.107519 0.027155 0.386420 Li\n0.638129 0.213196 0.521874 Li\n0.757909 0.927106 0.396407 Li\n0.242091 0.072894 0.603593 Li\n0.361871 0.786804 0.478126 Li\n0.892481 0.972845 0.613580 Li\n0.600600 0.494542 0.626844 Li\n0.010170 0.695656 0.577407 Li\n0.512318 0.040910 0.869731 Li\n0.205667 0.938795 0.907171 Li\n0.808091 0.795409 0.965733 Li\n0.859478 0.461636 0.886218 Li\n0.483084 0.385360 0.902503 Li\n0.751516 0.671020 0.277275 Ti\n0.816352 0.311379 0.219152 Ti\n0.406195 0.246963 0.242295 Ti\n0.151700 0.798406 0.230576 Ti\n0.848300 0.201594 0.769424 Ti\n0.593805 0.753037 0.757705 Ti\n0.183648 0.688621 0.780848 Ti\n0.248484 0.328980 0.722725 Ti\n0.625557 0.747160 0.148981 O\n0.256675 0.600371 0.222437 O\n0.307965 0.340500 0.091416 O\n0.917716 0.272733 0.058642 O\n0.898164 0.471138 0.257130 O\n0.566864 0.381058 0.244735 O\n0.261522 0.960485 0.078813 O\n0.557043 0.064086 0.229802 O\n0.228059 0.182612 0.403013 O\n0.854589 0.130235 0.368453 O\n0.896125 0.832772 0.241949 O\n0.175109 0.801991 0.392690 O\n0.410129 0.352368 0.558632 O\n0.589871 0.647632 0.441368 O\n0.824891 0.198009 0.607310 O\n0.103875 0.167228 0.758051 O\n0.145411 0.869765 0.631547 O\n0.771941 0.817388 0.596987 O\n0.442957 0.935914 0.770198 O\n0.738478 0.039515 0.921187 O\n0.433136 0.618942 0.755265 O\n0.101836 0.528862 0.742870 O\n0.082284 0.727267 0.941358 O\n0.692035 0.659500 0.908584 O\n0.743325 0.399629 0.777563 O\n0.374443 0.252840 0.851019 O\n",
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{
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"structure_string": "Rh2 N2\n1.0\n1.524210 -2.640009 0.000000\n1.524210 2.640009 0.000000\n0.000000 0.000000 5.154948\nRh N\n2 2\ndirect\n0.000000 0.000000 0.500000 Rh\n0.000000 0.000000 0.000000 Rh\n0.333333 0.666667 0.250000 N\n0.666667 0.333333 0.750000 N\n",
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"volume": 41.486280406921644,
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"formula_full": "Rh2 N2",
"formula_reduced": "RhN",
"formula_anonymous": "AB",
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"energy_per_atom": -7.241509605,
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"updated_at": "2021-11-28T01:36:20.163000Z",
"spacegroup": 194
},
{
"id": "mp-1113187",
"created_at": "2022-09-04T14:43:01.035426Z",
"structure_string": "Cs2 Al1 Cu1 Cl6\n1.0\n0.000000 5.053011 5.053011\n5.053011 0.000000 5.053011\n5.053011 5.053011 0.000000\nCs Al Cu Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Cu\n0.763414 0.236586 0.236586 Cl\n0.236586 0.236586 0.763414 Cl\n0.236586 0.763414 0.763414 Cl\n0.236586 0.763414 0.236586 Cl\n0.763414 0.236586 0.763414 Cl\n0.763414 0.763414 0.236586 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Al",
"Cu",
"Cl"
],
"chemical_system": "Al-Cl-Cs-Cu",
"density": 3.6620453250317557,
"density_atomic": 0.03875424436186359,
"volume": 258.0362529230625,
"volume_molar": 15.539306362856436,
"formula_full": "Cs2 Al1 Cu1 Cl6",
"formula_reduced": "Cs2AlCuCl6",
"formula_anonymous": "ABC2D6",
"energy": -38.80358309,
"energy_per_atom": -3.8803583089999996,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -35.11958309,
"band_gap": 0.8611999999999997,
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"updated_at": "2021-11-28T01:36:04.605000Z",
"spacegroup": 225
},
{
"id": "mp-569853",
"created_at": "2022-09-04T14:43:01.077296Z",
"structure_string": "Cs2 Nb8 Br22\n1.0\n7.433483 0.000000 0.000000\n0.000000 7.474018 0.000000\n0.000000 0.000000 17.089456\nCs Nb Br\n2 8 22\ndirect\n0.500000 0.490746 0.250000 Cs\n0.500000 0.509254 0.750000 Cs\n0.000000 0.117322 0.638740 Nb\n0.207143 0.000000 0.500000 Nb\n0.792857 0.000000 0.000000 Nb\n0.000000 0.882678 0.361260 Nb\n0.000000 0.882678 0.138740 Nb\n0.792857 0.000000 0.500000 Nb\n0.000000 0.117322 0.861260 Nb\n0.207143 0.000000 0.000000 Nb\n0.500000 0.871575 0.915846 Br\n0.000000 0.792583 0.586861 Br\n0.748601 0.307294 0.923274 Br\n0.251399 0.307294 0.923274 Br\n0.000000 0.604389 0.250000 Br\n0.766389 0.010809 0.250000 Br\n0.251399 0.692706 0.076726 Br\n0.748601 0.692706 0.423274 Br\n0.000000 0.207417 0.413139 Br\n0.251399 0.307294 0.576726 Br\n0.748601 0.307294 0.576726 Br\n0.000000 0.395611 0.750000 Br\n0.766389 0.989191 0.750000 Br\n0.500000 0.871575 0.584154 Br\n0.233611 0.989191 0.750000 Br\n0.000000 0.207417 0.086861 Br\n0.748601 0.692706 0.076726 Br\n0.251399 0.692706 0.423274 Br\n0.000000 0.792583 0.913139 Br\n0.233611 0.010809 0.250000 Br\n0.500000 0.128425 0.084154 Br\n0.500000 0.128425 0.415846 Br\n",
"nsites": 32,
"nelements": 3,
"elements": [
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"Nb",
"Br"
],
"chemical_system": "Br-Cs-Nb",
"density": 4.83922337960364,
"density_atomic": 0.033703518994468405,
"volume": 949.4557528325753,
"volume_molar": 17.867988090467303,
"formula_full": "Cs2 Nb8 Br22",
"formula_reduced": "CsNb4Br11",
"formula_anonymous": "AB4C11",
"energy": -163.27268336999998,
"energy_per_atom": -5.102271355312499,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -151.52468337,
"band_gap": 0.3001,
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"total_magnetization": 0.0010259,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:09.441000Z",
"spacegroup": 51
}
]
}