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{
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{
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"structure_string": "Cs4 Se2\n1.0\n4.983772 0.000000 0.000000\n0.000000 6.488376 0.000000\n0.000000 0.000000 9.228201\nCs Se\n4 2\ndirect\n0.500000 0.250000 0.602925 Cs\n0.500000 0.750000 0.397075 Cs\n0.000000 0.250000 0.928282 Cs\n0.000000 0.750000 0.071718 Cs\n0.500000 0.750000 0.781346 Se\n0.500000 0.250000 0.218654 Se\n",
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{
"id": "mp-752460",
"created_at": "2022-09-04T14:45:14.230310Z",
"structure_string": "Li4 Ag4 F16\n1.0\n4.854657 0.000000 0.000000\n0.000000 5.645234 0.000000\n0.000000 0.000000 11.332245\nLi Ag F\n4 4 16\ndirect\n0.000000 0.250000 0.062354 Li\n0.000000 0.750000 0.937646 Li\n0.500000 0.250000 0.562354 Li\n0.500000 0.750000 0.437646 Li\n0.000000 0.250000 0.331114 Ag\n0.000000 0.750000 0.668886 Ag\n0.500000 0.250000 0.831114 Ag\n0.500000 0.750000 0.168886 Ag\n0.216896 0.385987 0.199969 F\n0.216896 0.885987 0.800031 F\n0.250264 0.903286 0.050157 F\n0.250264 0.403286 0.949843 F\n0.249736 0.403286 0.449843 F\n0.249736 0.903286 0.550157 F\n0.283104 0.885987 0.300031 F\n0.283104 0.385987 0.699969 F\n0.716896 0.614013 0.300031 F\n0.716896 0.114013 0.699969 F\n0.750264 0.096714 0.449843 F\n0.750264 0.596714 0.550157 F\n0.749736 0.596714 0.050157 F\n0.749736 0.096714 0.949843 F\n0.783104 0.114013 0.199969 F\n0.783104 0.614013 0.800031 F\n",
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{
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"structure_string": "Y2 Zn17\n1.0\n5.114262 -4.486820 0.000000\n5.114262 4.486820 0.000000\n1.177907 0.000000 6.700729\nY Zn\n2 17\ndirect\n0.665099 0.665099 0.665099 Y\n0.334901 0.334901 0.334901 Y\n0.351747 0.351747 0.838132 Zn\n0.838132 0.351747 0.351747 Zn\n0.099798 0.099798 0.099798 Zn\n0.900202 0.900202 0.900202 Zn\n0.000000 0.000000 0.500000 Zn\n0.000000 0.500000 0.000000 Zn\n0.500000 0.000000 0.000000 Zn\n0.296901 0.703099 0.000000 Zn\n0.703099 0.000000 0.296901 Zn\n0.000000 0.296901 0.703099 Zn\n0.703099 0.296901 0.000000 Zn\n0.296901 0.000000 0.703099 Zn\n0.000000 0.703099 0.296901 Zn\n0.161868 0.648253 0.648253 Zn\n0.648253 0.648253 0.161868 Zn\n0.648253 0.161868 0.648253 Zn\n0.351747 0.838132 0.351747 Zn\n",
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{
"id": "mp-560324",
"created_at": "2022-09-04T14:45:14.299201Z",
"structure_string": "Rb6 Hg4 S6 Cl2 O24\n1.0\n10.043796 0.000000 0.000000\n0.000000 8.081490 0.000000\n0.000000 3.651333 9.570639\nRb Hg S Cl O\n6 4 6 2 24\ndirect\n0.750397 0.901811 0.267874 Rb\n0.445912 0.324091 0.301340 Rb\n0.250397 0.098189 0.732126 Rb\n0.945912 0.675909 0.698660 Rb\n0.118430 0.683556 0.131051 Rb\n0.618430 0.316444 0.868949 Rb\n0.572923 0.759854 0.952773 Hg\n0.851354 0.264839 0.500505 Hg\n0.351354 0.735161 0.499495 Hg\n0.072923 0.240146 0.047227 Hg\n0.902963 0.029336 0.891632 S\n0.607915 0.906181 0.608873 S\n0.789904 0.451179 0.140267 S\n0.289904 0.548821 0.859733 S\n0.107915 0.093819 0.391127 S\n0.402963 0.970664 0.108368 S\n0.197311 0.524109 0.479989 Cl\n0.697311 0.475891 0.520011 Cl\n0.758734 0.984408 0.907357 O\n0.483296 0.101110 0.144033 O\n0.344456 0.411840 0.811424 O\n0.365845 0.564504 0.979785 O\n0.948795 0.022283 0.038555 O\n0.448795 0.977717 0.961445 O\n0.744459 0.962174 0.554319 O\n0.279578 0.724156 0.743923 O\n0.616856 0.734755 0.731765 O\n0.534196 0.042370 0.641798 O\n0.983296 0.898890 0.855967 O\n0.922935 0.212223 0.790397 O\n0.865845 0.435496 0.020215 O\n0.145264 0.502868 0.910122 O\n0.244459 0.037826 0.445681 O\n0.539179 0.867133 0.488006 O\n0.039179 0.132867 0.511994 O\n0.116856 0.265245 0.268235 O\n0.645264 0.497132 0.089878 O\n0.258734 0.015592 0.092643 O\n0.422935 0.787777 0.209603 O\n0.034196 0.957630 0.358202 O\n0.779578 0.275844 0.256077 O\n0.844456 0.588160 0.188576 O\n",
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"formula_full": "Rb6 Hg4 S6 Cl2 O24",
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"spacegroup": 4
},
{
"id": "mp-988940",
"created_at": "2022-09-04T14:45:14.515678Z",
"structure_string": "Al1 As1\n1.0\n0.000000 2.648456 2.648456\n2.648456 0.000000 2.648456\n2.648456 2.648456 0.000000\nAl As\n1 1\ndirect\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 As\n",
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{
"id": "mp-555128",
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"structure_string": "H32 C12 O8\n1.0\n8.209249 0.000000 0.000000\n0.000000 6.327545 0.000000\n0.000000 3.409498 9.099007\nH C O\n32 12 8\ndirect\n0.781740 0.889175 0.987110 H\n0.259489 0.686621 0.663175 H\n0.205901 0.355586 0.064449 H\n0.085590 0.968400 0.391484 H\n0.066993 0.626485 0.762265 H\n0.794099 0.644414 0.935551 H\n0.541859 0.118956 0.260665 H\n0.705901 0.644414 0.435551 H\n0.458141 0.881044 0.739335 H\n0.527194 0.318117 0.076950 H\n0.281740 0.110825 0.512890 H\n0.585590 0.031600 0.108516 H\n0.294099 0.355586 0.564449 H\n0.218260 0.110825 0.012890 H\n0.044226 0.292309 0.960883 H\n0.433007 0.626485 0.262265 H\n0.759489 0.313379 0.836825 H\n0.472806 0.681883 0.923050 H\n0.041859 0.881044 0.239335 H\n0.958141 0.118956 0.760665 H\n0.240511 0.686621 0.163175 H\n0.566993 0.373515 0.737735 H\n0.914410 0.031600 0.608516 H\n0.455774 0.292309 0.460883 H\n0.933007 0.373515 0.237735 H\n0.027194 0.681883 0.423050 H\n0.544226 0.707691 0.539117 H\n0.718260 0.889175 0.487110 H\n0.955774 0.707691 0.039117 H\n0.414410 0.968400 0.891484 H\n0.740511 0.313379 0.336825 H\n0.972806 0.318117 0.576950 H\n0.677309 0.713287 0.522240 C\n0.595506 0.171812 0.149665 C\n0.799139 0.372326 0.227494 C\n0.904494 0.171812 0.649665 C\n0.404494 0.828188 0.850335 C\n0.700861 0.372326 0.727494 C\n0.299139 0.627674 0.272506 C\n0.095506 0.828188 0.350335 C\n0.200861 0.627674 0.772506 C\n0.322691 0.286713 0.477760 C\n0.177309 0.286713 0.977760 C\n0.822691 0.713287 0.022239 C\n0.239080 0.406195 0.343256 O\n0.739080 0.593805 0.156744 O\n0.734369 0.221657 0.652472 O\n0.760920 0.593805 0.656744 O\n0.765631 0.221657 0.152472 O\n0.234369 0.778343 0.847528 O\n0.260920 0.406195 0.843256 O\n0.265631 0.778343 0.347528 O\n",
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{
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"structure_string": "K1 Tl1 Hg2\n1.0\n-6.225479 6.437354 8.494041\n6.225479 -6.437354 8.494041\n6.225479 6.437354 -8.494041\nK Tl Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.000000 0.500000 Tl\n0.259780 0.000000 0.259780 Hg\n0.740220 0.000000 0.740220 Hg\n",
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{
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"id": "mp-1028123",
"created_at": "2022-09-04T14:45:14.254063Z",
"structure_string": "Li1 Mg14 Mn1\n1.0\n6.264144 -0.056252 0.000000\n-3.180787 5.509285 0.000000\n0.000000 0.000000 9.950205\nLi Mg Mn\n1 14 1\ndirect\n0.166295 0.833147 0.125000 Li\n0.170075 0.335037 0.625000 Mg\n0.173037 0.836518 0.625000 Mg\n0.675062 0.339673 0.125000 Mg\n0.665295 0.329567 0.625000 Mg\n0.675062 0.835388 0.125000 Mg\n0.665295 0.835728 0.625000 Mg\n0.321802 0.167842 0.355325 Mg\n0.321802 0.167842 0.894675 Mg\n0.321802 0.653961 0.355325 Mg\n0.321802 0.653961 0.894675 Mg\n0.843149 0.171575 0.361758 Mg\n0.843149 0.171575 0.888242 Mg\n0.832565 0.666283 0.374876 Mg\n0.832565 0.666283 0.875124 Mg\n0.171243 0.335621 0.125000 Mn\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Li",
"Mg",
"Mn"
],
"chemical_system": "Li-Mg-Mn",
"density": 1.9548103991639303,
"density_atomic": 0.04683693683547672,
"volume": 341.6107260857583,
"volume_molar": 12.857674235089002,
"formula_full": "Li1 Mg14 Mn1",
"formula_reduced": "LiMg14Mn",
"formula_anonymous": "ABC14",
"energy": -31.3532467,
"energy_per_atom": -1.95957791875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.3532467,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0057814,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:54.809000Z",
"spacegroup": 38
},
{
"id": "mp-1408914",
"created_at": "2022-09-04T14:45:14.331189Z",
"structure_string": "Ca2 Zn2 Si6 O16\n1.0\n7.304170 0.000000 0.000000\n-1.345528 7.240198 0.000000\n-2.286873 -3.997684 6.632676\nCa Zn Si O\n2 2 6 16\ndirect\n0.146237 0.045529 0.731185 Ca\n0.853763 0.954471 0.268815 Ca\n0.206558 0.634924 0.689180 Zn\n0.793442 0.365076 0.310820 Zn\n0.369891 0.218093 0.058039 Si\n0.691289 0.225217 0.694572 Si\n0.308711 0.774783 0.305428 Si\n0.249996 0.338851 0.328023 Si\n0.750004 0.661149 0.671977 Si\n0.630109 0.781907 0.941961 Si\n0.172923 0.799299 0.403944 O\n0.717055 0.019743 0.909886 O\n0.234932 0.587840 0.239045 O\n0.554146 0.750835 0.451522 O\n0.445854 0.249165 0.548478 O\n0.051381 0.227289 0.371156 O\n0.733417 0.656488 0.186265 O\n0.266583 0.343512 0.813735 O\n0.948619 0.772711 0.628844 O\n0.725614 0.705891 0.836582 O\n0.274386 0.294109 0.163418 O\n0.383733 0.795037 0.835754 O\n0.765068 0.412160 0.760955 O\n0.282945 0.980257 0.090114 O\n0.827077 0.200701 0.596056 O\n0.616267 0.204963 0.164246 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Ca",
"Zn",
"Si",
"O"
],
"chemical_system": "Ca-O-Si-Zn",
"density": 3.0084244443763835,
"density_atomic": 0.07412475130966531,
"volume": 350.76003009280646,
"volume_molar": 8.124331823848909,
"formula_full": "Ca2 Zn2 Si6 O16",
"formula_reduced": "CaZnSi3O8",
"formula_anonymous": "ABC3D8",
"energy": -98.58924637,
"energy_per_atom": -3.791894091153846,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.59724637,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0074313,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:56.139000Z",
"spacegroup": 2
}
]
}