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{
"id": "mp-560165",
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{
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"structure_string": "Li24 Mn4 O12 F12\n1.0\n4.051475 2.325716 -4.872220\n-8.256133 4.777542 -2.502524\n-0.007576 9.570902 2.558396\nLi Mn O F\n24 4 12 12\ndirect\n0.010435 0.804039 0.848797 Li\n0.010481 0.304072 0.348785 Li\n0.178592 0.729822 0.139867 Li\n0.178612 0.229855 0.639845 Li\n0.317794 0.503746 0.172714 Li\n0.317731 0.003777 0.672662 Li\n0.171492 0.461952 0.751066 Li\n0.171491 0.961936 0.251070 Li\n0.669502 0.644507 0.025527 Li\n0.669495 0.144545 0.525500 Li\n0.508223 0.565754 0.584942 Li\n0.508317 0.065732 0.084903 Li\n0.468168 0.431339 0.416886 Li\n0.468227 0.931327 0.916930 Li\n0.334354 0.352225 0.967379 Li\n0.334372 0.852218 0.467376 Li\n0.831526 0.530886 0.244840 Li\n0.831556 0.030897 0.744877 Li\n0.686392 0.502409 0.828578 Li\n0.686474 0.002365 0.328584 Li\n0.823400 0.275758 0.859513 Li\n0.823395 0.775776 0.359497 Li\n0.970264 0.195604 0.154347 Li\n0.970200 0.695608 0.654340 Li\n0.021772 0.998607 0.003339 Mn\n0.522455 0.748528 0.752943 Mn\n0.021710 0.498777 0.503217 Mn\n0.522204 0.248700 0.252861 Mn\n0.093239 0.519186 0.300813 O\n0.093260 0.019145 0.800861 O\n0.266160 0.452287 0.560420 O\n0.266293 0.952227 0.060500 O\n0.772856 0.710887 0.806974 O\n0.772956 0.210918 0.306961 O\n0.424112 0.542476 0.790983 O\n0.424137 0.042530 0.290988 O\n0.573294 0.458096 0.211907 O\n0.573361 0.958076 0.711911 O\n0.906809 0.480383 0.699407 O\n0.906866 0.980412 0.199397 O\n0.405816 0.705688 0.012477 F\n0.405824 0.205698 0.512452 F\n0.919138 0.726890 0.067296 F\n0.919126 0.226885 0.567282 F\n0.073987 0.269794 0.937609 F\n0.073973 0.769791 0.437595 F\n0.228175 0.296584 0.185819 F\n0.228179 0.796594 0.685809 F\n0.731489 0.552007 0.437423 F\n0.731479 0.051991 0.937464 F\n0.590413 0.290349 0.988235 F\n0.590423 0.790345 0.488230 F\n",
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"formula_full": "Li24 Mn4 O12 F12",
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"spacegroup": 1
},
{
"id": "mp-1221789",
"created_at": "2022-09-04T14:43:14.437358Z",
"structure_string": "Mn3 Cr1 As4\n1.0\n3.425948 0.000000 0.000000\n0.000000 5.548631 0.000000\n0.000000 0.026889 6.062893\nMn Cr As\n3 1 4\ndirect\n0.500000 0.003177 0.193017 Mn\n0.000000 0.497045 0.693715 Mn\n0.000000 0.996064 0.806074 Mn\n0.500000 0.503119 0.305227 Cr\n0.500000 0.698626 0.918913 As\n0.500000 0.199481 0.581323 As\n0.000000 0.299739 0.080484 As\n0.000000 0.802749 0.421247 As\n",
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"formula_full": "Mn3 Cr1 As4",
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{
"id": "mp-20427",
"created_at": "2022-09-04T14:43:14.448344Z",
"structure_string": "Pr1 Co1 O3\n1.0\n3.818819 0.000000 0.000000\n0.000000 3.818819 0.000000\n0.000000 0.000000 3.818819\nPr Co O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Pr\n0.499999 0.499999 0.499999 Co\n0.000000 0.499999 0.499999 O\n0.499999 0.000000 0.499999 O\n0.499999 0.499999 0.000000 O\n",
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{
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"structure_string": "Sc1 V9 N9\n1.0\n5.072021 0.000000 0.000000\n1.672044 5.617901 0.000000\n1.676078 1.062481 6.224816\nSc V N\n1 9 9\ndirect\n0.500000 0.000000 0.000000 Sc\n0.905718 0.587239 0.214941 V\n0.102936 0.876700 0.790112 V\n0.897064 0.123300 0.209888 V\n0.281911 0.210813 0.410625 V\n0.094282 0.412761 0.785059 V\n0.279014 0.688002 0.406522 V\n0.720986 0.311998 0.593478 V\n0.500000 0.500000 0.000000 V\n0.718089 0.789187 0.589375 V\n0.805401 0.686592 0.905740 N\n0.181702 0.798637 0.105325 N\n0.000000 0.000000 0.500000 N\n0.401912 0.102718 0.686616 N\n0.194599 0.313408 0.094260 N\n0.585791 0.405897 0.305823 N\n0.414209 0.594103 0.694177 N\n0.598088 0.897282 0.313384 N\n0.818298 0.201363 0.894675 N\n",
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{
"id": "mp-1395111",
"created_at": "2022-09-04T14:43:14.487515Z",
"structure_string": "U4 Ga20 Ni11\n1.0\n2.061216 10.370101 0.000000\n-2.061216 10.370101 0.000000\n0.000000 8.707676 12.607091\nU Ga Ni\n4 20 11\ndirect\n0.884099 0.884099 0.830720 U\n0.774764 0.774764 0.322891 U\n0.229779 0.229779 0.677882 U\n0.115901 0.115901 0.169280 U\n0.937292 0.937292 0.296985 Ga\n0.704131 0.704131 0.999880 Ga\n0.402383 0.402383 0.496394 Ga\n0.750442 0.750442 0.798010 Ga\n0.112279 0.112279 0.951653 Ga\n0.254554 0.254554 0.202247 Ga\n0.375763 0.375763 0.693455 Ga\n0.300950 0.300950 0.001329 Ga\n0.603188 0.603188 0.505053 Ga\n0.067356 0.067356 0.706084 Ga\n0.542863 0.542863 0.122667 Ga\n0.008037 0.008037 0.411789 Ga\n0.200027 0.200027 0.497584 Ga\n0.457137 0.457137 0.877333 Ga\n0.997986 0.997986 0.589959 Ga\n0.805134 0.805134 0.502496 Ga\n0.892668 0.892668 0.049348 Ga\n0.630103 0.630103 0.305295 Ga\n0.392307 0.392307 0.192155 Ga\n0.611889 0.611889 0.810143 Ga\n0.868693 0.868693 0.606783 Ni\n0.496946 0.496946 0.691906 Ni\n0.135938 0.135938 0.393968 Ni\n0.026249 0.026249 0.889371 Ni\n0.500000 0.500000 0.000000 Ni\n0.347077 0.347077 0.387354 Ni\n0.978211 0.978211 0.112836 Ni\n0.658802 0.658802 0.613807 Ni\n0.755495 0.755495 0.114049 Ni\n0.508123 0.508123 0.309885 Ni\n0.250026 0.250026 0.887239 Ni\n",
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{
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"structure_string": "Al6 Co6 O18\n1.0\n5.290278 -0.077211 -0.006606\n-2.712636 4.836371 0.015320\n-0.013589 0.029265 11.855064\nAl Co O\n6 6 18\ndirect\n0.668579 0.332950 0.252814 Al\n0.334881 0.696071 0.759502 Al\n0.665650 0.335233 0.750463 Al\n0.338995 0.662543 0.254062 Al\n0.994702 0.996106 0.750260 Al\n0.998091 0.991765 0.252414 Al\n0.667414 0.001157 0.499508 Co\n0.631014 0.644053 0.000826 Co\n0.028287 0.335115 0.001676 Co\n0.010467 0.669097 0.502581 Co\n0.333727 0.325345 0.505570 Co\n0.331293 0.031153 0.007117 Co\n0.675218 0.346532 0.999085 O\n0.354915 0.657637 0.506634 O\n0.685971 0.325675 0.496006 O\n0.303692 0.687744 0.002606 O\n0.959660 0.996529 0.998094 O\n0.008581 0.982049 0.495653 O\n0.326362 0.012929 0.828480 O\n0.334426 0.329822 0.336276 O\n0.008197 0.654336 0.324258 O\n0.016175 0.345033 0.830844 O\n0.646474 0.659470 0.823298 O\n0.671060 0.994886 0.324052 O\n0.332005 0.020682 0.177032 O\n0.327888 0.300721 0.664343 O\n0.000917 0.660307 0.678468 O\n0.011818 0.333146 0.171847 O\n0.658745 0.660792 0.176693 O\n0.674795 0.011121 0.679540 O\n",
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"formula_full": "Al6 Co6 O18",
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{
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"structure_string": "Mg2 Ti4 O8\n1.0\n1.455962 7.495073 0.000000\n-1.455962 7.495073 0.000000\n0.000000 6.144521 7.420735\nMg Ti O\n2 4 8\ndirect\n0.664202 0.664202 0.320051 Mg\n0.335798 0.335798 0.679949 Mg\n0.370139 0.370139 0.949027 Ti\n0.850527 0.850527 0.319310 Ti\n0.149473 0.149473 0.680690 Ti\n0.629861 0.629861 0.050973 Ti\n0.152000 0.152000 0.887060 O\n0.533311 0.533311 0.767966 O\n0.466689 0.466689 0.232034 O\n0.848000 0.848000 0.112940 O\n0.832867 0.832867 0.837545 O\n0.211063 0.211063 0.423107 O\n0.167133 0.167133 0.162455 O\n0.788937 0.788937 0.576893 O\n",
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"formula_full": "Mg2 Ti4 O8",
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{
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{
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"structure_string": "Nb4 Se8\n1.0\n1.735150 -3.005369 0.000000\n1.735150 3.005369 0.000000\n0.000000 0.000000 26.572188\nNb Se\n4 8\ndirect\n0.666667 0.333333 0.500000 Nb\n0.000000 0.000000 0.000000 Nb\n0.666667 0.333333 0.749514 Nb\n0.666667 0.333333 0.250486 Nb\n0.666667 0.333333 0.936314 Se\n0.666667 0.333333 0.063686 Se\n0.000000 0.000000 0.685644 Se\n0.000000 0.000000 0.314356 Se\n0.333333 0.666667 0.813377 Se\n0.333333 0.666667 0.186623 Se\n0.333333 0.666667 0.563940 Se\n0.333333 0.666667 0.436060 Se\n",
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"id": "mp-555898",
"created_at": "2022-09-04T14:43:14.413767Z",
"structure_string": "K4 Cr6 Cl4 F12\n1.0\n11.451857 0.000000 0.000000\n0.000000 6.659149 0.000000\n0.000000 4.111398 6.394672\nK Cr Cl F\n4 6 4 12\ndirect\n0.050177 0.303419 0.358310 K\n0.949823 0.696581 0.641690 K\n0.449823 0.303419 0.858310 K\n0.550177 0.696581 0.141690 K\n0.246766 0.838831 0.778238 Cr\n0.746766 0.161169 0.721762 Cr\n0.000000 0.000000 0.000000 Cr\n0.253234 0.838831 0.278238 Cr\n0.753234 0.161169 0.221762 Cr\n0.500000 0.000000 0.500000 Cr\n0.329825 0.331637 0.474356 Cl\n0.170175 0.331637 0.974356 Cl\n0.829825 0.668363 0.025644 Cl\n0.670175 0.668363 0.525644 Cl\n0.687434 0.143386 0.982772 F\n0.091121 0.739790 0.247478 F\n0.083907 0.943374 0.794058 F\n0.908879 0.260210 0.752522 F\n0.916093 0.056626 0.205942 F\n0.583907 0.056626 0.705942 F\n0.591121 0.260210 0.252522 F\n0.408879 0.739790 0.747478 F\n0.812566 0.143386 0.482772 F\n0.416093 0.943374 0.294058 F\n0.187434 0.856614 0.517228 F\n0.312566 0.856614 0.017228 F\n",
"nsites": 26,
"nelements": 4,
"elements": [
"K",
"Cr",
"Cl",
"F"
],
"chemical_system": "Cl-Cr-F-K",
"density": 2.8540690330708385,
"density_atomic": 0.0533163519267746,
"volume": 487.65527010754136,
"volume_molar": 11.295110303628594,
"formula_full": "K4 Cr6 Cl4 F12",
"formula_reduced": "K2Cr3(ClF3)2",
"formula_anonymous": "A2B2C3D6",
"energy": -161.86401664,
"energy_per_atom": -6.225539101538461,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -141.87001664,
"band_gap": 2.1231,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 23.9986879,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:15.853000Z",
"spacegroup": 14
},
{
"id": "mp-1221743",
"created_at": "2022-09-04T14:43:16.700751Z",
"structure_string": "Mn3 Cd1 Te4\n1.0\n14.857245 -2.283858 0.000000\n14.857245 2.283858 0.000000\n14.506170 0.000000 3.940148\nMn Cd Te\n3 1 4\ndirect\n0.750304 0.750304 0.750304 Mn\n0.499981 0.499981 0.499981 Mn\n0.248920 0.248920 0.248920 Mn\n0.000456 0.000456 0.000456 Cd\n0.064694 0.064694 0.064694 Te\n0.812690 0.812690 0.812690 Te\n0.562583 0.562583 0.562583 Te\n0.310372 0.310372 0.310372 Te\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Mn",
"Cd",
"Te"
],
"chemical_system": "Cd-Mn-Te",
"density": 4.891237496895715,
"density_atomic": 0.029918517729452934,
"volume": 267.39292609153875,
"volume_molar": 20.128472989394037,
"formula_full": "Mn3 Cd1 Te4",
"formula_reduced": "Mn3CdTe4",
"formula_anonymous": "AB3C4",
"energy": -43.88831433,
"energy_per_atom": -5.48603929125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.20031433,
"band_gap": 0.1766000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.0014373,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:07.149000Z",
"spacegroup": 160
}
]
}