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{
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{
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{
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"structure_string": "Li1 Pm2 Pb1\n1.0\n0.000000 3.824481 3.824481\n3.824481 0.000000 3.824481\n3.824481 3.824481 0.000000\nLi Pm Pb\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Li\n0.250000 0.250000 0.250000 Pm\n0.750000 0.750000 0.750000 Pm\n0.000000 0.000000 0.000000 Pb\n",
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{
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"structure_string": "Ga1 H6 N2 F3\n1.0\n2.014377 5.030524 0.000000\n-2.014377 5.030524 0.000000\n0.000000 4.856123 5.180807\nGa H N F\n1 6 2 3\ndirect\n0.500000 0.500000 0.500000 Ga\n0.827564 0.827564 0.044592 H\n0.172436 0.172436 0.955408 H\n0.375110 0.967181 0.755011 H\n0.032819 0.624890 0.244989 H\n0.624890 0.032819 0.244989 H\n0.967181 0.375110 0.755011 H\n0.775561 0.775561 0.229034 N\n0.224439 0.224439 0.770966 N\n0.493153 0.493153 0.235733 F\n0.506847 0.506847 0.764267 F\n0.000000 0.000000 0.500000 F\n",
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{
"id": "mp-7035",
"created_at": "2022-09-04T14:40:22.599389Z",
"structure_string": "Ca2 Mg2 As2 O8 F2\n1.0\n4.528976 3.403516 0.000000\n-4.528976 3.403516 0.000000\n0.000000 2.880347 6.605460\nCa Mg As O F\n2 2 2 8 2\ndirect\n0.668262 0.331738 0.250000 Ca\n0.331738 0.668262 0.750000 Ca\n0.000000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.321805 0.678195 0.250000 As\n0.678195 0.321805 0.750000 As\n0.619456 0.739128 0.078284 O\n0.260872 0.380544 0.421716 O\n0.897959 0.328076 0.880348 O\n0.671924 0.102041 0.619652 O\n0.102041 0.671924 0.119652 O\n0.328076 0.897959 0.380348 O\n0.380544 0.260872 0.921716 O\n0.739128 0.619456 0.578284 O\n0.918289 0.081711 0.250000 F\n0.081711 0.918289 0.750000 F\n",
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"formula_full": "Ca2 Mg2 As2 O8 F2",
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{
"id": "mp-39843",
"created_at": "2022-09-04T14:40:06.064145Z",
"structure_string": "K8 Na4 V4 O4 F20\n1.0\n1.736404 4.910619 3.007868\n-10.363407 0.000095 5.984292\n3.417393 -4.832467 5.920072\nK Na V O F\n8 4 4 4 20\ndirect\n0.499997 0.499981 0.255444 K\n0.000010 0.749959 0.755601 K\n0.500001 0.000026 0.255404 K\n0.000015 0.249975 0.755540 K\n0.500001 0.499971 0.755434 K\n0.000013 0.749977 0.255474 K\n0.500004 0.000019 0.755503 K\n0.000018 0.249979 0.255510 K\n0.999999 0.499976 0.502756 Na\n0.500003 0.749978 0.002589 Na\n0.000010 0.000004 0.502759 Na\n0.500004 0.249978 0.002539 Na\n0.999982 0.499927 0.017960 V\n0.499965 0.750037 0.517288 V\n0.000047 0.000057 0.017962 V\n0.500041 0.249914 0.517268 V\n0.999990 0.499979 0.219188 O\n0.499998 0.750021 0.718606 O\n0.999991 0.000103 0.219182 O\n0.499998 0.249974 0.718552 O\n0.999964 0.499994 0.774727 F\n0.499995 0.750006 0.274173 F\n0.000010 0.000210 0.774823 F\n0.500010 0.249993 0.274062 F\n0.730389 0.634035 0.493454 F\n0.231085 0.884343 0.994215 F\n0.730480 0.133997 0.493477 F\n0.231103 0.384305 0.994214 F\n0.730382 0.365942 0.493443 F\n0.231060 0.615610 0.994271 F\n0.730401 0.866021 0.493464 F\n0.231189 0.115708 0.994245 F\n0.269532 0.634041 0.493521 F\n0.768929 0.884346 0.994223 F\n0.269540 0.134004 0.493484 F\n0.768877 0.384233 0.994219 F\n0.269631 0.365943 0.493447 F\n0.768930 0.615611 0.994286 F\n0.269540 0.866146 0.493476 F\n0.768869 0.115679 0.994218 F\n",
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{
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"created_at": "2022-09-04T14:40:18.515978Z",
"structure_string": "Sm1 Mg2 Mn3 S8\n1.0\n6.499502 0.052848 3.841274\n2.216508 6.106801 3.840992\n0.075958 0.053345 7.550965\nSm Mg Mn S\n1 2 3 8\ndirect\n0.500014 0.500005 0.499979 Sm\n0.874188 0.874159 0.874240 Mg\n0.125809 0.125842 0.125768 Mg\n0.499941 0.499996 0.000011 Mn\n0.000010 0.500008 0.499993 Mn\n0.500047 0.000009 0.499999 Mn\n0.740392 0.740302 0.740298 S\n0.241542 0.241711 0.721522 S\n0.241660 0.721442 0.241642 S\n0.721482 0.241754 0.241540 S\n0.758319 0.278570 0.758356 S\n0.278516 0.758245 0.758442 S\n0.259603 0.259666 0.259732 S\n0.758481 0.758287 0.278480 S\n",
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{
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{
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"structure_string": "Zn2 Fe8 O12\n1.0\n1.486300 -5.063060 0.000000\n1.486300 5.063060 0.000000\n0.000000 0.000000 15.396884\nZn Fe O\n2 8 12\ndirect\n0.347392 0.652608 0.750000 Zn\n0.652608 0.347392 0.250000 Zn\n0.134955 0.865045 0.046928 Fe\n0.600107 0.399893 0.636543 Fe\n0.865045 0.134955 0.953072 Fe\n0.399893 0.600107 0.363457 Fe\n0.134955 0.865045 0.453072 Fe\n0.865045 0.134955 0.546928 Fe\n0.399893 0.600107 0.136543 Fe\n0.600107 0.399893 0.863457 Fe\n0.500000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.965100 0.034900 0.836791 O\n0.034900 0.965100 0.163209 O\n0.034900 0.965100 0.336791 O\n0.965100 0.034900 0.663209 O\n0.211942 0.788058 0.917213 O\n0.788058 0.211942 0.082787 O\n0.788058 0.211942 0.417213 O\n0.211942 0.788058 0.582787 O\n0.701894 0.298106 0.750000 O\n0.298106 0.701894 0.250000 O\n",
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{
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"structure_string": "Ca8 In16 Au12\n1.0\n4.506974 0.000000 0.000000\n0.000000 12.986788 0.000000\n0.000000 0.000000 14.955480\nCa In Au\n8 16 12\ndirect\n0.750000 0.213120 0.519501 Ca\n0.750000 0.415784 0.290989 Ca\n0.250000 0.786879 0.480499 Ca\n0.250000 0.713121 0.980499 Ca\n0.750000 0.286880 0.019501 Ca\n0.250000 0.584216 0.709011 Ca\n0.750000 0.084216 0.790989 Ca\n0.250000 0.915784 0.209011 Ca\n0.750000 0.716346 0.319487 In\n0.250000 0.216346 0.180513 In\n0.750000 0.369440 0.804189 In\n0.250000 0.413307 0.495411 In\n0.750000 0.960224 0.571140 In\n0.750000 0.783654 0.819487 In\n0.250000 0.283654 0.680513 In\n0.750000 0.539776 0.071140 In\n0.750000 0.586693 0.504589 In\n0.250000 0.039776 0.428860 In\n0.750000 0.913307 0.004589 In\n0.250000 0.630560 0.195811 In\n0.250000 0.460224 0.928860 In\n0.750000 0.130560 0.304189 In\n0.250000 0.086693 0.995411 In\n0.250000 0.869440 0.695811 In\n0.750000 0.753917 0.129140 Au\n0.750000 0.920046 0.374419 Au\n0.250000 0.079954 0.625581 Au\n0.750000 0.746083 0.629140 Au\n0.750000 0.579954 0.874419 Au\n0.250000 0.917510 0.877867 Au\n0.750000 0.417510 0.622133 Au\n0.250000 0.246083 0.870860 Au\n0.250000 0.582490 0.377867 Au\n0.250000 0.253917 0.370860 Au\n0.750000 0.082490 0.122133 Au\n0.250000 0.420046 0.125581 Au\n",
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{
"id": "mp-1106406",
"created_at": "2022-09-04T14:40:24.275632Z",
"structure_string": "Ce4 Sn2 S10\n1.0\n4.011994 0.000000 0.000000\n0.000000 7.686036 0.000000\n0.000000 0.000000 11.199144\nCe Sn S\n4 2 10\ndirect\n0.500000 0.569253 0.168208 Ce\n0.500000 0.430747 0.831792 Ce\n0.500000 0.930747 0.668208 Ce\n0.500000 0.069253 0.331792 Ce\n0.000000 0.500000 0.500000 Sn\n0.000000 0.000000 0.000000 Sn\n0.000000 0.000000 0.500000 S\n0.000000 0.500000 0.000000 S\n0.000000 0.848934 0.206909 S\n0.000000 0.151066 0.793091 S\n0.000000 0.651066 0.706909 S\n0.000000 0.348934 0.293091 S\n0.500000 0.692069 0.424507 S\n0.500000 0.307931 0.575493 S\n0.500000 0.807931 0.924507 S\n0.500000 0.192069 0.075493 S\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ce",
"Sn",
"S"
],
"chemical_system": "Ce-S-Sn",
"density": 5.378371157607308,
"density_atomic": 0.04633108433979248,
"volume": 345.34050363803044,
"volume_molar": 12.998057018984447,
"formula_full": "Ce4 Sn2 S10",
"formula_reduced": "Ce2SnS5",
"formula_anonymous": "AB2C5",
"energy": -100.87529741,
"energy_per_atom": -6.304706088125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -95.84529741,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.5409994,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:52.710000Z",
"spacegroup": 55
},
{
"id": "mp-1104843",
"created_at": "2022-09-04T14:40:09.653708Z",
"structure_string": "Zn2 Cu4 Si2 Se8\n1.0\n6.511105 0.000000 0.000000\n0.000000 6.843992 0.000000\n0.000000 0.000000 7.833868\nZn Cu Si Se\n2 4 2 8\ndirect\n0.656603 0.349377 0.500000 Zn\n0.156603 0.650623 0.000000 Zn\n0.163168 0.174122 0.747167 Cu\n0.163168 0.174122 0.252833 Cu\n0.663168 0.825878 0.752833 Cu\n0.663168 0.825878 0.247167 Cu\n0.155250 0.670287 0.500000 Si\n0.655250 0.329713 0.000000 Si\n0.039505 0.350062 0.500000 Se\n0.539505 0.649938 0.000000 Se\n0.513225 0.682703 0.500000 Se\n0.013225 0.317297 0.000000 Se\n0.535090 0.162434 0.759847 Se\n0.535090 0.162434 0.240153 Se\n0.035090 0.837566 0.740153 Se\n0.035090 0.837566 0.259847 Se\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Zn",
"Cu",
"Si",
"Se"
],
"chemical_system": "Cu-Se-Si-Zn",
"density": 5.103273872038245,
"density_atomic": 0.04583313256129602,
"volume": 349.0924382836373,
"volume_molar": 13.13927375997298,
"formula_full": "Zn2 Cu4 Si2 Se8",
"formula_reduced": "ZnCu2SiSe4",
"formula_anonymous": "ABC2D4",
"energy": -67.85833640999999,
"energy_per_atom": -4.2411460256249995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -64.08233641,
"band_gap": 0.4001999999999994,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0017219,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:52.710000Z",
"spacegroup": 31
}
]
}