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{
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{
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"structure_string": "Sr8 Mg1 P4 I4 O16\n1.0\n-0.101708 -0.009159 -9.225762\n0.040062 -8.945494 -0.041373\n-8.889762 0.032775 3.654445\nSr Mg P I O\n8 1 4 4 16\ndirect\n0.952681 0.803520 0.839154 Sr\n0.754234 0.290952 0.294832 Sr\n0.010102 0.188128 0.096353 Sr\n0.469762 0.699235 0.863583 Sr\n0.442305 0.838538 0.222909 Sr\n0.039110 0.330065 0.753639 Sr\n0.522754 0.180775 0.769871 Sr\n0.958191 0.679658 0.222881 Sr\n0.390064 0.302834 0.202065 Mg\n0.219890 0.568639 0.020843 P\n0.247468 0.057225 0.944256 P\n0.760192 0.455372 0.941080 P\n0.732832 0.949156 0.043817 P\n0.165576 0.311192 0.462948 I\n0.290259 0.823641 0.500276 I\n0.803188 0.604350 0.495628 I\n0.734414 0.050513 0.546149 I\n0.142499 0.584901 0.847050 O\n0.295275 0.090767 0.117772 O\n0.839480 0.429619 0.115812 O\n0.635118 0.933948 0.873312 O\n0.793106 0.619640 0.913942 O\n0.727536 0.114576 0.092536 O\n0.187416 0.404113 0.057946 O\n0.302549 0.897036 0.930246 O\n0.308734 0.176466 0.864469 O\n0.147393 0.685751 0.097011 O\n0.673176 0.833881 0.130412 O\n0.831011 0.334478 0.866018 O\n0.909183 0.915402 0.074424 O\n0.580890 0.432998 0.882013 O\n0.064501 0.070288 0.877578 O\n0.397236 0.599487 0.074890 O\n",
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"formula_full": "Sr8 Mg1 P4 I4 O16",
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},
{
"id": "mp-752639",
"created_at": "2022-09-04T14:40:09.034821Z",
"structure_string": "Li4 V4 O8 F8\n1.0\n5.016403 0.000000 0.000000\n0.000000 7.470565 0.000000\n0.000000 1.649133 7.370230\nLi V O F\n4 4 8 8\ndirect\n0.255112 0.365346 0.371769 Li\n0.244888 0.865346 0.371769 Li\n0.755112 0.134654 0.628231 Li\n0.744888 0.634654 0.628231 Li\n0.739855 0.183829 0.207309 V\n0.760145 0.683829 0.207309 V\n0.239855 0.316171 0.792691 V\n0.260145 0.816171 0.792691 V\n0.465472 0.094654 0.310108 O\n0.935431 0.202603 0.383895 O\n0.034528 0.594654 0.310108 O\n0.564569 0.702603 0.383895 O\n0.435431 0.297397 0.616105 O\n0.965472 0.405346 0.689892 O\n0.064569 0.797397 0.616105 O\n0.534528 0.905346 0.689892 O\n0.072447 0.284008 0.039203 F\n0.427553 0.784008 0.039203 F\n0.611099 0.444965 0.183502 F\n0.888901 0.944965 0.183502 F\n0.111099 0.055035 0.816498 F\n0.388901 0.555035 0.816498 F\n0.572447 0.215992 0.960797 F\n0.927553 0.715992 0.960797 F\n",
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{
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"created_at": "2022-09-04T14:40:17.609108Z",
"structure_string": "Al4 P6 H6 O18\n1.0\n3.991350 -6.913222 0.000000\n3.991350 6.913222 0.000000\n0.000000 0.000000 7.181660\nAl P H O\n4 6 6 18\ndirect\n0.333333 0.666667 0.945378 Al\n0.666667 0.333333 0.445378 Al\n0.666667 0.333333 0.054622 Al\n0.333333 0.666667 0.554622 Al\n0.362793 0.049367 0.750000 P\n0.049367 0.686574 0.250000 P\n0.686574 0.637207 0.750000 P\n0.313426 0.362793 0.250000 P\n0.637207 0.950633 0.250000 P\n0.950633 0.313426 0.750000 P\n0.823123 0.835431 0.750000 H\n0.987692 0.823123 0.250000 H\n0.835431 0.012308 0.250000 H\n0.164569 0.987692 0.750000 H\n0.012308 0.176877 0.750000 H\n0.176877 0.164569 0.250000 H\n0.138239 0.516743 0.750000 O\n0.621495 0.138239 0.250000 O\n0.516743 0.378505 0.250000 O\n0.483257 0.621495 0.750000 O\n0.163922 0.718634 0.071291 O\n0.445288 0.163922 0.571291 O\n0.718634 0.554712 0.571291 O\n0.281366 0.445288 0.071291 O\n0.554712 0.836078 0.071291 O\n0.836078 0.281366 0.571291 O\n0.836078 0.281366 0.928709 O\n0.554712 0.836078 0.428709 O\n0.281366 0.445288 0.428709 O\n0.718634 0.554712 0.928709 O\n0.445288 0.163922 0.928709 O\n0.163922 0.718634 0.428709 O\n0.861761 0.483257 0.250000 O\n0.378505 0.861761 0.750000 O\n",
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"formula_full": "Al4 P6 H6 O18",
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"spacegroup": 176
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{
"id": "mp-1233049",
"created_at": "2022-09-04T14:39:40.829719Z",
"structure_string": "Mg1 Zr2 H10 S6 O28\n1.0\n5.167164 -0.075312 -0.092299\n-0.807569 8.706623 -0.459589\n-0.012855 -0.002633 12.949965\nMg Zr H S O\n1 2 10 6 28\ndirect\n0.123984 0.722063 0.200092 Mg\n0.779607 0.897470 0.818088 Zr\n0.238641 0.137897 0.166987 Zr\n0.421549 0.660476 0.560452 H\n0.603653 0.319735 0.466727 H\n0.273945 0.828037 0.539484 H\n0.706390 0.148979 0.475865 H\n0.411239 0.735421 0.444228 H\n0.584021 0.236841 0.581110 H\n0.137750 0.377488 0.823738 H\n0.666181 0.548117 0.172986 H\n0.336862 0.448938 0.906322 H\n0.808518 0.546894 0.070047 H\n0.750087 0.605774 0.709306 S\n0.277778 0.406964 0.304389 S\n0.291451 0.054003 0.676645 S\n0.672046 0.940012 0.304884 S\n0.284440 0.808293 0.998760 S\n0.735587 0.224391 0.997050 S\n0.915099 0.760125 0.691737 O\n0.100893 0.256296 0.305977 O\n0.561040 0.568318 0.622908 O\n0.456009 0.430842 0.393066 O\n0.906735 0.484096 0.727618 O\n0.126310 0.537895 0.292480 O\n0.611889 0.661695 0.807116 O\n0.420918 0.376206 0.203510 O\n0.226158 0.982726 0.572977 O\n0.716072 0.975975 0.415175 O\n0.055949 0.055083 0.742158 O\n0.928145 0.925319 0.251280 O\n0.421754 0.209460 0.671810 O\n0.492480 0.796417 0.284710 O\n0.470231 0.953869 0.731775 O\n0.551260 0.070020 0.256374 O\n0.089307 0.839448 0.919352 O\n0.930610 0.185081 0.080110 O\n0.771451 0.128047 0.903720 O\n0.228356 0.902891 0.098441 O\n0.253623 0.651239 0.032482 O\n0.762169 0.386436 0.983655 O\n0.546570 0.859455 0.964152 O\n0.475629 0.170654 0.041816 O\n0.254749 0.350124 0.878218 O\n0.791950 0.612549 0.133851 O\n0.313073 0.720339 0.507717 O\n0.692843 0.251604 0.513449 O\n",
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{
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"created_at": "2022-09-04T14:40:14.830981Z",
"structure_string": "Li12 B8 Sb4 O24\n1.0\n6.491955 0.000000 0.000000\n0.000000 8.883212 0.000000\n0.000000 4.654247 9.083384\nLi B Sb O\n12 8 4 24\ndirect\n0.244139 0.392222 0.979429 Li\n0.937565 0.289502 0.169802 Li\n0.744139 0.607778 0.520571 Li\n0.719768 0.156420 0.046546 Li\n0.562435 0.289502 0.669802 Li\n0.219768 0.843580 0.453454 Li\n0.780232 0.156420 0.546546 Li\n0.437565 0.710498 0.330198 Li\n0.280232 0.843580 0.953454 Li\n0.255861 0.392222 0.479429 Li\n0.062435 0.710498 0.830198 Li\n0.755861 0.607778 0.020571 Li\n0.336333 0.539448 0.677158 B\n0.836333 0.460552 0.822842 B\n0.830658 0.949434 0.389444 B\n0.330658 0.050566 0.110556 B\n0.669342 0.949434 0.889444 B\n0.169342 0.050566 0.610556 B\n0.163667 0.539448 0.177158 B\n0.663667 0.460552 0.322842 B\n0.469413 0.192727 0.298117 Sb\n0.030587 0.192727 0.798117 Sb\n0.969413 0.807273 0.201883 Sb\n0.530587 0.807273 0.701883 Sb\n0.787174 0.617143 0.814972 O\n0.294457 0.584335 0.788794 O\n0.439866 0.659099 0.553407 O\n0.939866 0.340901 0.946593 O\n0.794457 0.415665 0.711206 O\n0.724176 0.990169 0.485747 O\n0.432220 0.205127 0.063379 O\n0.287174 0.382857 0.685028 O\n0.830085 0.061854 0.240990 O\n0.330085 0.938146 0.259010 O\n0.932220 0.794873 0.436621 O\n0.224176 0.009831 0.014253 O\n0.775824 0.990169 0.985747 O\n0.067780 0.205127 0.563379 O\n0.669915 0.061854 0.740990 O\n0.169915 0.938146 0.759010 O\n0.712826 0.617143 0.314972 O\n0.567780 0.794873 0.936621 O\n0.275824 0.009831 0.514253 O\n0.205543 0.584335 0.288794 O\n0.060134 0.659099 0.053407 O\n0.560134 0.340901 0.446593 O\n0.705543 0.415665 0.211206 O\n0.212826 0.382857 0.185028 O\n",
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{
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"energy_per_atom": -6.892135151666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.02962182,
"band_gap": 1.8652,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.961000Z",
"spacegroup": 156
},
{
"id": "mp-20986",
"created_at": "2022-09-04T14:42:21.451299Z",
"structure_string": "Ca2 Ti8 Fe6 O24\n1.0\n6.163811 0.000000 4.358473\n-3.081906 5.338016 4.358473\n-3.081906 -5.338016 4.358472\nCa Ti Fe O\n2 8 6 24\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.250001 0.250001 0.250001 Ti\n0.750001 0.750001 0.750001 Ti\n0.750000 0.250000 0.750000 Ti\n0.250000 0.750000 0.250000 Ti\n0.250000 0.250000 0.750000 Ti\n0.750000 0.750000 0.250000 Ti\n0.250000 0.750000 0.750000 Ti\n0.750000 0.250000 0.250000 Ti\n0.500000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.201998 0.500000 0.688801 O\n0.701998 0.000000 0.188801 O\n0.798002 0.500000 0.688801 O\n0.298002 0.000000 0.188801 O\n0.701998 0.000001 0.811198 O\n0.201998 0.500001 0.311198 O\n0.188802 0.298001 0.000001 O\n0.688802 0.798001 0.500001 O\n0.000000 0.188802 0.701998 O\n0.500000 0.688802 0.201998 O\n0.500000 0.311198 0.798001 O\n0.000000 0.811198 0.298001 O\n0.311199 0.798001 0.500001 O\n0.811199 0.298001 0.000001 O\n0.999999 0.188802 0.298002 O\n0.500000 0.688802 0.798002 O\n0.298002 0.000000 0.811198 O\n0.798002 0.500000 0.311198 O\n0.188802 0.701999 0.000001 O\n0.688802 0.201999 0.500001 O\n0.311199 0.201999 0.500000 O\n0.811199 0.701999 0.000000 O\n0.500001 0.311199 0.201999 O\n0.000001 0.811199 0.701999 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Ca",
"Ti",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-O-Ti",
"density": 4.562848116354589,
"density_atomic": 0.09297692989499465,
"volume": 430.2142482567966,
"volume_molar": 6.477026899900034,
"formula_full": "Ca2 Ti8 Fe6 O24",
"formula_reduced": "CaTi4(FeO4)3",
"formula_anonymous": "AB3C4D12",
"energy": -352.70793339,
"energy_per_atom": -8.81769833475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -322.68393339,
"band_gap": 1.6248,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:46.567000Z",
"spacegroup": 204
}
]
}