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{
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{
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"structure_string": "Li8 V6 O16\n1.0\n-1.584090 2.620452 4.990553\n5.420547 -1.552933 2.457001\n3.857353 7.140542 -2.509698\nLi V O\n8 6 16\ndirect\n0.999992 0.000108 0.999986 Li\n0.500007 0.499914 0.499998 Li\n0.500052 0.499980 0.000014 Li\n0.999936 0.000018 0.499999 Li\n0.494190 0.216274 0.857925 Li\n0.994122 0.716270 0.356618 Li\n0.505828 0.783672 0.142039 Li\n0.005852 0.283765 0.643451 Li\n0.499910 0.999996 0.499887 V\n0.745940 0.751686 0.755333 V\n0.254011 0.248206 0.244642 V\n0.000150 0.500129 0.000032 V\n0.753444 0.251346 0.254346 V\n0.246541 0.748731 0.745616 V\n0.005967 0.472347 0.235005 O\n0.497119 0.970834 0.736897 O\n0.994067 0.527674 0.765122 O\n0.502854 0.029113 0.262985 O\n0.490693 0.462349 0.245308 O\n0.988286 0.961662 0.743317 O\n0.760646 0.725376 0.986461 O\n0.272797 0.214830 0.488461 O\n0.236741 0.722155 0.975751 O\n0.747435 0.235400 0.474750 O\n0.509289 0.537602 0.754729 O\n0.011733 0.038324 0.256679 O\n0.239386 0.274712 0.013559 O\n0.727165 0.785087 0.511543 O\n0.763368 0.277968 0.024314 O\n0.252478 0.764472 0.525230 O\n",
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{
"id": "mp-674310",
"created_at": "2022-09-04T14:44:42.860500Z",
"structure_string": "Cr4 Cu3 Se8\n1.0\n-3.723278 3.750595 5.317004\n3.723278 -3.750595 5.317004\n3.723278 3.750595 -5.317004\nCr Cu Se\n4 3 8\ndirect\n0.754252 0.013600 0.259349 Cr\n0.754252 0.494903 0.740651 Cr\n0.769102 0.009057 0.760045 Cr\n0.249012 0.009057 0.239955 Cr\n0.118603 0.618603 0.500000 Cu\n0.351387 0.851387 0.500000 Cu\n0.374687 0.374687 0.000000 Cu\n0.991903 0.226935 0.235032 Se\n0.971608 0.750767 0.220840 Se\n0.991903 0.756871 0.764968 Se\n0.529927 0.750767 0.779160 Se\n0.980957 0.244480 0.736477 Se\n0.508004 0.244480 0.263523 Se\n0.512202 0.250529 0.738326 Se\n0.512202 0.773876 0.261674 Se\n",
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{
"id": "mp-1227331",
"created_at": "2022-09-04T14:42:55.651930Z",
"structure_string": "Ce4 Ni3 Bi8\n1.0\n4.587978 0.000000 0.000000\n0.000000 4.587978 0.000000\n0.000000 0.000000 19.165662\nCe Ni Bi\n4 3 8\ndirect\n0.500000 0.000000 0.110531 Ce\n0.500000 0.000000 0.612574 Ce\n0.000000 0.500000 0.889469 Ce\n0.000000 0.500000 0.387426 Ce\n0.500000 0.500000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.500000 0.500000 0.750962 Bi\n0.500000 0.500000 0.249038 Bi\n0.000000 0.000000 0.750388 Bi\n0.000000 0.000000 0.249612 Bi\n0.500000 0.000000 0.929033 Bi\n0.500000 0.000000 0.424733 Bi\n0.000000 0.500000 0.070967 Bi\n0.000000 0.500000 0.575267 Bi\n",
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"formula_full": "Ce4 Ni3 Bi8",
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{
"id": "mp-756480",
"created_at": "2022-09-04T14:42:47.904453Z",
"structure_string": "Li3 Fe4 O8\n1.0\n5.988069 0.001444 -0.004530\n-2.991786 5.187117 0.004530\n0.009799 3.453766 4.913022\nLi Fe O\n3 4 8\ndirect\n0.000000 0.500000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Fe\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.253713 0.987013 0.779454 O\n0.266466 0.533167 0.220546 O\n0.241097 0.481921 0.776983 O\n0.266793 0.012965 0.220242 O\n0.733207 0.987035 0.779758 O\n0.758903 0.518079 0.223017 O\n0.733534 0.466833 0.779454 O\n0.746287 0.012987 0.220546 O\n",
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"formula_full": "Li3 Fe4 O8",
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{
"id": "mp-768634",
"created_at": "2022-09-04T14:42:50.656834Z",
"structure_string": "Li6 Cr8 O16\n1.0\n-0.007973 3.089249 -5.017939\n-8.668222 -5.703612 -0.036749\n-1.708461 5.668623 0.000079\nLi Cr O\n6 8 16\ndirect\n0.001045 0.999916 0.499440 Li\n0.498987 0.500085 0.000478 Li\n0.498727 0.000260 0.501502 Li\n0.001272 0.499723 0.998454 Li\n0.498766 0.000285 0.999995 Li\n0.001199 0.499712 0.499996 Li\n0.749978 0.250006 0.750034 Cr\n0.250007 0.750003 0.249998 Cr\n0.749996 0.750033 0.250027 Cr\n0.750002 0.749977 0.750003 Cr\n0.750095 0.250011 0.249925 Cr\n0.249959 0.250002 0.749966 Cr\n0.249938 0.250005 0.249991 Cr\n0.250023 0.750018 0.749977 Cr\n0.120814 0.362175 0.120667 O\n0.622118 0.862186 0.619991 O\n0.379182 0.137830 0.379359 O\n0.877818 0.637811 0.880029 O\n0.626660 0.357555 0.103899 O\n0.127117 0.858154 0.605699 O\n0.626601 0.357543 0.626970 O\n0.127111 0.858079 0.125453 O\n0.107054 0.357179 0.625041 O\n0.603585 0.856774 0.126647 O\n0.393031 0.142800 0.874899 O\n0.896334 0.643223 0.373505 O\n0.873434 0.142419 0.873027 O\n0.372760 0.641896 0.374651 O\n0.873501 0.142431 0.395923 O\n0.372883 0.641912 0.894454 O\n",
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{
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{
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"structure_string": "K3 Fe4 O8\n1.0\n6.216471 0.000000 0.000000\n0.000000 6.216471 0.000000\n0.000000 0.000000 7.976284\nK Fe O\n3 4 8\ndirect\n0.000000 0.000000 0.500000 K\n0.500000 0.000000 0.207193 K\n0.000000 0.500000 0.792807 K\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.500000 0.000000 0.743098 Fe\n0.000000 0.500000 0.256902 Fe\n0.766936 0.500000 0.403753 O\n0.242668 0.000000 0.861551 O\n0.757332 0.000000 0.861551 O\n0.233064 0.500000 0.403753 O\n0.500000 0.233064 0.596247 O\n0.000000 0.757332 0.138449 O\n0.500000 0.766936 0.596247 O\n0.000000 0.242668 0.138449 O\n",
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{
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"structure_string": "Li4 Mo3 O8\n1.0\n5.219053 -3.108377 0.000000\n5.219053 3.108377 0.000000\n3.367758 0.000000 5.055564\nLi Mo O\n4 3 8\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.000000 0.500000 Mo\n0.500000 0.000000 0.000000 Mo\n0.000000 0.500000 0.000000 Mo\n0.758219 0.758219 0.212864 O\n0.249564 0.249564 0.249564 O\n0.758219 0.212864 0.758219 O\n0.787136 0.241781 0.241781 O\n0.212864 0.758219 0.758219 O\n0.241781 0.787136 0.241781 O\n0.750436 0.750436 0.750436 O\n0.241781 0.241781 0.787136 O\n",
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{
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"energy_uncorrected": -209.72474142,
"band_gap": 2.4851,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0035145,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:13.533000Z",
"spacegroup": 12
},
{
"id": "mp-1226947",
"created_at": "2022-09-04T14:43:41.045736Z",
"structure_string": "Ce4 Bi8 Pd3\n1.0\n4.675261 0.000000 0.000000\n0.000000 4.675261 0.000000\n0.000000 0.000000 19.209344\nCe Bi Pd\n4 8 3\ndirect\n0.500000 0.000000 0.111716 Ce\n0.500000 0.000000 0.616293 Ce\n0.000000 0.500000 0.888284 Ce\n0.000000 0.500000 0.383707 Ce\n0.500000 0.000000 0.920143 Bi\n0.500000 0.000000 0.412539 Bi\n0.000000 0.500000 0.079857 Bi\n0.000000 0.500000 0.587461 Bi\n0.500000 0.500000 0.750640 Bi\n0.500000 0.500000 0.249360 Bi\n0.000000 0.000000 0.750465 Bi\n0.000000 0.000000 0.249535 Bi\n0.500000 0.500000 0.500000 Pd\n0.000000 0.000000 0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Ce",
"Bi",
"Pd"
],
"chemical_system": "Bi-Ce-Pd",
"density": 10.090945319603087,
"density_atomic": 0.03572456947466255,
"volume": 419.8790977911901,
"volume_molar": 16.85714019386901,
"formula_full": "Ce4 Bi8 Pd3",
"formula_reduced": "Ce4Bi8Pd3",
"formula_anonymous": "A3B4C8",
"energy": -79.93324532,
"energy_per_atom": -5.328883021333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.93324532,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.5917275,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:14.488000Z",
"spacegroup": 115
},
{
"id": "mp-1182701",
"created_at": "2022-09-04T14:43:42.874423Z",
"structure_string": "Hg32 Br12 O16\n1.0\n6.469651 0.000000 0.000000\n0.000000 7.326475 0.000000\n0.000000 4.124411 43.410932\nHg Br O\n32 12 16\ndirect\n0.874820 0.362049 0.720891 Hg\n0.298409 0.802252 0.693793 Hg\n0.587893 0.259202 0.884046 Hg\n0.013868 0.113538 0.668492 Hg\n0.374820 0.637951 0.779109 Hg\n0.924791 0.993120 0.151262 Hg\n0.270460 0.300318 0.622855 Hg\n0.912107 0.259202 0.384046 Hg\n0.075209 0.006880 0.848738 Hg\n0.412107 0.740798 0.115954 Hg\n0.729540 0.699682 0.377145 Hg\n0.486132 0.113538 0.168492 Hg\n0.513868 0.886462 0.831508 Hg\n0.424791 0.006880 0.348738 Hg\n0.689891 0.042270 0.991225 Hg\n0.810109 0.042270 0.491225 Hg\n0.230876 0.109331 0.265884 Hg\n0.769124 0.890669 0.734116 Hg\n0.310109 0.957730 0.008775 Hg\n0.798409 0.197748 0.806207 Hg\n0.575209 0.993120 0.651262 Hg\n0.087893 0.740798 0.615954 Hg\n0.625180 0.362049 0.220891 Hg\n0.701591 0.197748 0.306207 Hg\n0.269124 0.109331 0.765884 Hg\n0.730876 0.890669 0.234116 Hg\n0.986132 0.886462 0.331508 Hg\n0.189891 0.957730 0.508775 Hg\n0.770460 0.699682 0.877145 Hg\n0.201591 0.802252 0.193793 Hg\n0.229540 0.300318 0.122855 Hg\n0.125180 0.637951 0.279109 Hg\n0.268359 0.801931 0.409825 Br\n0.493781 0.179641 0.463040 Br\n0.626977 0.589598 0.280314 Br\n0.006219 0.179641 0.963040 Br\n0.231641 0.801931 0.909825 Br\n0.506219 0.820359 0.536960 Br\n0.731641 0.198069 0.590175 Br\n0.126977 0.410402 0.219686 Br\n0.373023 0.410402 0.719686 Br\n0.993781 0.820359 0.036960 Br\n0.768359 0.198069 0.090175 Br\n0.873023 0.589598 0.780314 Br\n0.083474 0.863490 0.245720 O\n0.010750 0.654708 0.915617 O\n0.830847 0.581727 0.686468 O\n0.169153 0.418273 0.313532 O\n0.078414 0.256141 0.305213 O\n0.916526 0.136510 0.754280 O\n0.510750 0.345292 0.584383 O\n0.669153 0.581727 0.186468 O\n0.330847 0.418273 0.813532 O\n0.921586 0.743859 0.694787 O\n0.989250 0.345292 0.084383 O\n0.578414 0.743859 0.194787 O\n0.583474 0.136510 0.254280 O\n0.416526 0.863490 0.745720 O\n0.421586 0.256141 0.805213 O\n0.489250 0.654708 0.415617 O\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Hg",
"Br",
"O"
],
"chemical_system": "Br-Hg-O",
"density": 6.160418226702682,
"density_atomic": 0.02915924096531546,
"volume": 2057.6667297811086,
"volume_molar": 20.652597806517868,
"formula_full": "Hg32 Br12 O16",
"formula_reduced": "Hg8Br3O4",
"formula_anonymous": "A3B4C8",
"energy": -121.89003225,
"energy_per_atom": -2.0315005375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -112.90603225,
"band_gap": 0.4504,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:22.977000Z",
"spacegroup": 14
}
]
}