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{
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{
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{
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"structure_string": "K1 Tl4 Co10 Se10\n1.0\n3.863912 0.000000 0.000000\n0.000000 3.863912 0.000000\n1.931957 1.931957 33.467223\nK Tl Co Se\n1 4 10 10\ndirect\n0.000000 0.000000 0.000000 K\n0.400048 0.400048 0.199904 Tl\n0.799995 0.799995 0.400011 Tl\n0.200005 0.200005 0.599989 Tl\n0.599952 0.599952 0.800096 Tl\n0.950077 0.450077 0.099846 Co\n0.350013 0.850013 0.299974 Co\n0.750000 0.250000 0.500000 Co\n0.149987 0.649987 0.700026 Co\n0.549923 0.049923 0.900154 Co\n0.450077 0.950077 0.099846 Co\n0.850013 0.350013 0.299974 Co\n0.250000 0.750000 0.500000 Co\n0.649987 0.149987 0.700026 Co\n0.049923 0.549923 0.900154 Co\n0.469816 0.469816 0.060369 Se\n0.869540 0.869540 0.260919 Se\n0.269585 0.269585 0.460830 Se\n0.669543 0.669543 0.660913 Se\n0.069598 0.069598 0.860803 Se\n0.930402 0.930402 0.139197 Se\n0.330456 0.330456 0.339087 Se\n0.730415 0.730415 0.539170 Se\n0.130460 0.130460 0.739081 Se\n0.530184 0.530184 0.939631 Se\n",
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{
"id": "mp-1043115",
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"structure_string": "Zn3 Fe4 Bi6 O24\n1.0\n6.653944 0.000000 0.000000\n-2.723055 7.501552 0.000000\n-1.556815 -3.532062 10.638379\nZn Fe Bi O\n3 4 6 24\ndirect\n0.500000 0.000000 0.500000 Zn\n0.475310 0.513840 0.794834 Zn\n0.524690 0.486160 0.205166 Zn\n0.232527 0.634084 0.591206 Fe\n0.767473 0.365916 0.408794 Fe\n0.973186 0.782042 0.981863 Fe\n0.026814 0.217958 0.018137 Fe\n0.864167 0.332012 0.733185 Bi\n0.135833 0.667988 0.266815 Bi\n0.866334 0.808533 0.687157 Bi\n0.394254 0.093516 0.895375 Bi\n0.133666 0.191467 0.312843 Bi\n0.605746 0.906484 0.104625 Bi\n0.788968 0.027843 0.634781 O\n0.211032 0.972157 0.365219 O\n0.540886 0.284539 0.795828 O\n0.459114 0.715461 0.204172 O\n0.659626 0.266483 0.547915 O\n0.340374 0.733517 0.452085 O\n0.921802 0.623894 0.539257 O\n0.078198 0.376106 0.460743 O\n0.358238 0.289289 0.041337 O\n0.641762 0.710711 0.958663 O\n0.821327 0.513937 0.287916 O\n0.178673 0.486063 0.712084 O\n0.527588 0.661019 0.665483 O\n0.982967 0.013493 0.118188 O\n0.017033 0.986507 0.881812 O\n0.760081 0.109811 0.289762 O\n0.239919 0.890189 0.710238 O\n0.965787 0.644973 0.094954 O\n0.034213 0.355027 0.905046 O\n0.859919 0.612480 0.800562 O\n0.140081 0.387520 0.199438 O\n0.699785 0.116318 0.000713 O\n0.300215 0.883682 0.999287 O\n0.472412 0.338981 0.334517 O\n",
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{
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{
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"id": "mp-775435",
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"structure_string": "Li12 Mn4 V4 P12 O48\n1.0\n8.634798 0.000000 0.000000\n-0.814585 8.636729 0.000000\n-3.464444 -3.738789 11.571934\nLi Mn V P O\n12 4 4 12 48\ndirect\n0.996270 0.003139 0.125151 Li\n0.995663 0.002865 0.625481 Li\n0.711085 0.288514 0.373150 Li\n0.499668 0.498521 0.249074 Li\n0.715062 0.291382 0.877866 Li\n0.499160 0.499853 0.499298 Li\n0.287502 0.710870 0.124137 Li\n0.500542 0.501498 0.750929 Li\n0.501121 0.500366 0.001086 Li\n0.288246 0.710411 0.624159 Li\n0.004955 0.996983 0.372134 Li\n0.005064 0.998214 0.876042 Li\n0.940549 0.629470 0.183705 Mn\n0.374823 0.056289 0.065145 Mn\n0.057860 0.371016 0.314971 Mn\n0.057160 0.375451 0.816508 Mn\n0.942105 0.623557 0.680118 V\n0.621047 0.942948 0.429507 V\n0.623568 0.942874 0.931727 V\n0.380146 0.054928 0.569098 V\n0.714380 0.287277 0.124795 P\n0.859699 0.665758 0.430777 P\n0.665527 0.865467 0.182882 P\n0.714344 0.287399 0.624970 P\n0.859333 0.664311 0.932631 P\n0.662285 0.862484 0.681881 P\n0.339378 0.133592 0.316294 P\n0.135888 0.335322 0.067213 P\n0.283196 0.710363 0.374237 P\n0.338226 0.133134 0.818197 P\n0.139131 0.339185 0.568070 P\n0.286368 0.713591 0.875264 P\n0.984514 0.662201 0.048004 O\n0.946068 0.613593 0.335505 O\n0.743036 0.174173 0.016559 O\n0.986773 0.661000 0.543855 O\n0.827334 0.264016 0.237457 O\n0.850848 0.855260 0.203066 O\n0.737085 0.461909 0.114487 O\n0.840336 0.849046 0.449994 O\n0.946337 0.614382 0.838171 O\n0.741515 0.173737 0.516737 O\n0.827952 0.264451 0.737318 O\n0.845245 0.843659 0.695600 O\n0.701014 0.546495 0.397399 O\n0.609974 0.948388 0.086520 O\n0.657404 0.989680 0.295509 O\n0.538421 0.259303 0.134800 O\n0.735859 0.462323 0.615232 O\n0.549202 0.704903 0.149281 O\n0.840490 0.847538 0.950695 O\n0.700543 0.544629 0.897520 O\n0.601715 0.950974 0.587541 O\n0.453823 0.295452 0.351941 O\n0.662936 0.987068 0.796258 O\n0.538267 0.260934 0.634281 O\n0.460305 0.735754 0.367015 O\n0.340415 0.012571 0.200310 O\n0.544051 0.703511 0.647560 O\n0.402999 0.046546 0.411480 O\n0.297446 0.451106 0.101654 O\n0.146708 0.151392 0.048903 O\n0.452124 0.294778 0.852320 O\n0.258456 0.536285 0.385730 O\n0.462372 0.735653 0.865760 O\n0.343466 0.010310 0.704633 O\n0.404494 0.046958 0.914349 O\n0.299085 0.456709 0.603485 O\n0.155810 0.143723 0.303348 O\n0.173357 0.735217 0.261930 O\n0.257122 0.826677 0.482511 O\n0.051089 0.391634 0.163515 O\n0.157680 0.157520 0.556067 O\n0.259491 0.538577 0.885709 O\n0.154425 0.142688 0.803709 O\n0.173928 0.742211 0.766283 O\n0.014956 0.338207 0.451876 O\n0.263602 0.827240 0.986852 O\n0.048754 0.400806 0.662246 O\n0.011820 0.341784 0.952535 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 3.168068618384911,
"density_atomic": 0.09270060404262821,
"volume": 862.9932978992471,
"volume_molar": 6.496333893607348,
"formula_full": "Li12 Mn4 V4 P12 O48",
"formula_reduced": "Li3MnV(PO4)3",
"formula_anonymous": "ABC3D3E12",
"energy": -607.35332006,
"energy_per_atom": -7.59191650075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -560.90532006,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0000006,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.581000Z",
"spacegroup": 1
},
{
"id": "mp-1111585",
"created_at": "2022-09-04T14:39:32.615814Z",
"structure_string": "K2 Tl1 Au1 Br6\n1.0\n0.000000 5.606138 5.606138\n5.606138 0.000000 5.606138\n5.606138 5.606138 0.000000\nK Tl Au Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Au\n0.742522 0.257478 0.257478 Br\n0.257478 0.257478 0.742522 Br\n0.257478 0.742522 0.742522 Br\n0.257478 0.742522 0.257478 Br\n0.742522 0.257478 0.742522 Br\n0.742522 0.742522 0.257478 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Tl",
"Au",
"Br"
],
"chemical_system": "Au-Br-K-Tl",
"density": 4.51890262422389,
"density_atomic": 0.028377795326264683,
"volume": 352.3881924239772,
"volume_molar": 21.221312969391562,
"formula_full": "K2 Tl1 Au1 Br6",
"formula_reduced": "K2TlAuBr6",
"formula_anonymous": "ABC2D6",
"energy": -29.85899353,
"energy_per_atom": -2.9858993529999998,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -26.65499353,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0001363,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.851000Z",
"spacegroup": 225
},
{
"id": "mp-1022600",
"created_at": "2022-09-04T14:39:32.617786Z",
"structure_string": "Mg12 Zn2 Mo2\n1.0\n4.846976 0.000000 0.000000\n0.000000 6.035917 0.000000\n0.000000 0.000000 10.680137\nMg Zn Mo\n12 2 2\ndirect\n0.500000 0.252360 0.418853 Mg\n0.500000 0.747640 0.418853 Mg\n0.000000 0.741240 0.087460 Mg\n0.000000 0.258760 0.087460 Mg\n0.000000 0.000000 0.328162 Mg\n0.000000 0.500000 0.323752 Mg\n0.500000 0.752360 0.918853 Mg\n0.500000 0.247640 0.918853 Mg\n0.000000 0.241240 0.587460 Mg\n0.000000 0.758760 0.587460 Mg\n0.000000 0.500000 0.828162 Mg\n0.000000 0.000000 0.823752 Mg\n0.500000 0.000000 0.165822 Zn\n0.500000 0.500000 0.665822 Zn\n0.500000 0.500000 0.169634 Mo\n0.500000 0.000000 0.669634 Mo\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Zn",
"Mo"
],
"chemical_system": "Mg-Mo-Zn",
"density": 3.2649735192559954,
"density_atomic": 0.05120696432354293,
"volume": 312.4574989235172,
"volume_molar": 11.760394000218557,
"formula_full": "Mg12 Zn2 Mo2",
"formula_reduced": "Mg6ZnMo",
"formula_anonymous": "ABC6",
"energy": -40.4641465,
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"updated_at": "2021-11-28T01:34:24.276000Z",
"spacegroup": 38
}
]
}