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{
"count": 146323,
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{
"id": "mp-1247675",
"created_at": "2022-09-04T14:48:10.368372Z",
"structure_string": "Ca32 Mn28 Cr4 O96\n1.0\n10.814855 -0.000018 -0.001461\n-0.000026 15.138591 0.000012\n-0.001444 0.000009 10.670352\nCa Mn Cr O\n32 28 4 96\ndirect\n0.021859 0.124999 0.496038 Ca\n0.021265 0.124997 0.995521 Ca\n0.022298 0.625000 0.495481 Ca\n0.022366 0.625000 0.995904 Ca\n0.522522 0.125003 0.495859 Ca\n0.522898 0.124999 0.995200 Ca\n0.522326 0.625000 0.495694 Ca\n0.522240 0.624998 0.995594 Ca\n0.478206 0.375151 0.004153 Ca\n0.477832 0.374846 0.504573 Ca\n0.478205 0.874850 0.004157 Ca\n0.477827 0.875155 0.504581 Ca\n0.977526 0.375262 0.004132 Ca\n0.977697 0.375182 0.504573 Ca\n0.977527 0.874740 0.004130 Ca\n0.977697 0.874817 0.504568 Ca\n0.228201 0.375421 0.245964 Ca\n0.227998 0.375231 0.745313 Ca\n0.228199 0.874584 0.245967 Ca\n0.227996 0.874767 0.745314 Ca\n0.727311 0.375024 0.245673 Ca\n0.727550 0.374819 0.745504 Ca\n0.727319 0.874977 0.245671 Ca\n0.727547 0.875177 0.745499 Ca\n0.272590 0.124998 0.254896 Ca\n0.272418 0.125000 0.753775 Ca\n0.272121 0.625001 0.254200 Ca\n0.272372 0.624998 0.754469 Ca\n0.771427 0.124999 0.254620 Ca\n0.772025 0.124998 0.754278 Ca\n0.772487 0.625001 0.254337 Ca\n0.772254 0.624999 0.754366 Ca\n0.000083 0.000069 0.749699 Mn\n0.000080 0.500151 0.250127 Mn\n0.000001 0.500019 0.749982 Mn\n0.499820 0.999959 0.250277 Mn\n0.500090 0.000194 0.750211 Mn\n0.500070 0.500016 0.250067 Mn\n0.500007 0.499918 0.750015 Mn\n0.250059 0.000204 0.499654 Mn\n0.250146 0.500118 0.999823 Mn\n0.250061 0.499981 0.499934 Mn\n0.749746 0.999876 0.000090 Mn\n0.750126 0.000111 0.500227 Mn\n0.749974 0.500035 0.999980 Mn\n0.749956 0.499948 0.500073 Mn\n0.250059 0.249795 0.499654 Mn\n0.250148 0.749882 0.999823 Mn\n0.250061 0.750020 0.499934 Mn\n0.749747 0.250124 0.000092 Mn\n0.750127 0.249890 0.500227 Mn\n0.749971 0.749965 0.999982 Mn\n0.749954 0.750053 0.500074 Mn\n0.000081 0.249932 0.749702 Mn\n0.000081 0.749848 0.250129 Mn\n0.000001 0.749983 0.749981 Mn\n0.499820 0.250041 0.250275 Mn\n0.500089 0.249806 0.750213 Mn\n0.500073 0.749984 0.250068 Mn\n0.500008 0.750080 0.750015 Mn\n0.999310 0.999549 0.249383 Cr\n0.249730 0.999675 0.999924 Cr\n0.249736 0.250334 0.999895 Cr\n0.999301 0.250436 0.249373 Cr\n0.104139 0.269582 0.104017 O\n0.103880 0.270207 0.602852 O\n0.103945 0.770539 0.102991 O\n0.103902 0.770220 0.603042 O\n0.603559 0.270290 0.103019 O\n0.603877 0.270245 0.602917 O\n0.603888 0.770219 0.102997 O\n0.603934 0.770163 0.603014 O\n0.396180 0.229714 0.396966 O\n0.396542 0.230142 0.896996 O\n0.396085 0.729804 0.396954 O\n0.396203 0.729740 0.896956 O\n0.895419 0.229543 0.396257 O\n0.896424 0.229762 0.897257 O\n0.896065 0.729853 0.397031 O\n0.896120 0.729832 0.896987 O\n0.146514 0.230258 0.352917 O\n0.145325 0.229552 0.853923 O\n0.146270 0.729767 0.353097 O\n0.146035 0.729876 0.852942 O\n0.646298 0.229739 0.352807 O\n0.646408 0.229793 0.853104 O\n0.646050 0.729786 0.352942 O\n0.646143 0.729780 0.853071 O\n0.354230 0.270249 0.146411 O\n0.353719 0.270169 0.647219 O\n0.353847 0.770394 0.146894 O\n0.353877 0.770194 0.646961 O\n0.853404 0.269681 0.146787 O\n0.854084 0.270291 0.647120 O\n0.853968 0.770408 0.147100 O\n0.853953 0.770197 0.646997 O\n0.353848 0.479606 0.146893 O\n0.353875 0.479805 0.646963 O\n0.354229 0.979749 0.146410 O\n0.353721 0.979833 0.647219 O\n0.853968 0.479591 0.147099 O\n0.853952 0.479803 0.646997 O\n0.853404 0.980319 0.146789 O\n0.854082 0.979707 0.647122 O\n0.146515 0.019743 0.352916 O\n0.145319 0.020447 0.853926 O\n0.146270 0.520231 0.353098 O\n0.146036 0.520128 0.852943 O\n0.646296 0.020257 0.352808 O\n0.646406 0.020206 0.853106 O\n0.646054 0.520214 0.352939 O\n0.646143 0.520218 0.853070 O\n0.396181 0.020284 0.396965 O\n0.396543 0.019861 0.896996 O\n0.396085 0.520194 0.396955 O\n0.396203 0.520260 0.896958 O\n0.895416 0.020457 0.396254 O\n0.896419 0.020237 0.897253 O\n0.896065 0.520147 0.397032 O\n0.896122 0.520166 0.896987 O\n0.103947 0.479462 0.102991 O\n0.103900 0.479782 0.603041 O\n0.104142 0.980420 0.104018 O\n0.103878 0.979790 0.602852 O\n0.603888 0.479782 0.102998 O\n0.603934 0.479835 0.603013 O\n0.603562 0.979710 0.103021 O\n0.603880 0.979755 0.602919 O\n0.009691 0.374927 0.288673 O\n0.009714 0.374909 0.789183 O\n0.009693 0.875072 0.288672 O\n0.009714 0.875092 0.789183 O\n0.509597 0.375069 0.289142 O\n0.509482 0.375009 0.789284 O\n0.509596 0.874931 0.289144 O\n0.509482 0.874991 0.789280 O\n0.490241 0.125000 0.210760 O\n0.490204 0.125000 0.710826 O\n0.490414 0.625000 0.210900 O\n0.490442 0.624999 0.710921 O\n0.990951 0.124999 0.212092 O\n0.990313 0.125000 0.710836 O\n0.990521 0.625000 0.210933 O\n0.990438 0.624999 0.710852 O\n0.240337 0.125000 0.037539 O\n0.240280 0.125000 0.539067 O\n0.240541 0.625000 0.039081 O\n0.240430 0.625000 0.539143 O\n0.740778 0.125000 0.039459 O\n0.740224 0.125001 0.539294 O\n0.740416 0.625000 0.039093 O\n0.740453 0.625000 0.539089 O\n0.259426 0.374938 0.460742 O\n0.259586 0.374878 0.961271 O\n0.259429 0.875060 0.460745 O\n0.259592 0.875121 0.961269 O\n0.759736 0.374997 0.460804 O\n0.759662 0.375051 0.960967 O\n0.759737 0.875002 0.460808 O\n0.759661 0.874948 0.960967 O\n",
"nsites": 160,
"nelements": 4,
"elements": [
"Ca",
"Mn",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-Mn-O",
"density": 4.338856695362441,
"density_atomic": 0.09158726440017284,
"volume": 1746.9677803773125,
"volume_molar": 6.575303672885589,
"formula_full": "Ca32 Mn28 Cr4 O96",
"formula_reduced": "Ca8Mn7CrO24",
"formula_anonymous": "AB7C8D24",
"energy": -1234.82417024,
"energy_per_atom": -7.717651064,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1114.17217024,
"band_gap": 0.2883999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 92.0006289,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.736000Z",
"spacegroup": 6
},
{
"id": "mp-685174",
"created_at": "2022-09-04T14:43:01.520442Z",
"structure_string": "In64 Br96\n1.0\n13.229480 0.000000 0.000000\n0.000000 13.344534 0.000000\n0.000000 0.067146 33.051302\nIn Br\n64 96\ndirect\n0.939664 0.593417 0.870807 In\n0.939990 0.593773 0.371175 In\n0.938319 0.752103 0.514651 In\n0.932808 0.375255 0.965477 In\n0.933806 0.372247 0.464761 In\n0.900019 0.718109 0.725400 In\n0.901879 0.719793 0.224098 In\n0.863070 0.056097 0.664374 In\n0.863697 0.055288 0.165505 In\n0.861795 0.054766 0.580578 In\n0.860129 0.054614 0.081844 In\n0.788218 0.735878 0.871776 In\n0.788027 0.736223 0.371430 In\n0.770371 0.421034 0.624512 In\n0.772510 0.424872 0.123834 In\n0.729452 0.080415 0.873402 In\n0.729851 0.078875 0.374614 In\n0.711878 0.764030 0.621430 In\n0.715221 0.761039 0.120583 In\n0.638073 0.444837 0.831504 In\n0.638257 0.445425 0.330715 In\n0.632643 0.444366 0.915488 In\n0.636091 0.444185 0.414507 In\n0.603590 0.773707 0.975643 In\n0.598997 0.780800 0.475311 In\n0.566140 0.129445 0.218530 In\n0.565565 0.128754 0.714814 In\n0.561947 0.747145 0.764845 In\n0.562012 0.747226 0.264886 In\n0.559968 0.906542 0.621258 In\n0.561049 0.901013 0.122533 In\n0.549907 0.155286 0.025098 In\n0.439990 0.406227 0.628825 In\n0.439664 0.406583 0.129193 In\n0.438319 0.247897 0.485349 In\n0.433806 0.627753 0.535239 In\n0.432808 0.624745 0.034523 In\n0.401879 0.280207 0.775902 In\n0.400019 0.281891 0.274600 In\n0.363697 0.944712 0.834495 In\n0.363070 0.943903 0.335626 In\n0.360129 0.945386 0.918156 In\n0.361795 0.945234 0.419422 In\n0.288027 0.263777 0.628570 In\n0.288218 0.264122 0.128224 In\n0.272510 0.575128 0.876166 In\n0.270371 0.578966 0.375488 In\n0.229851 0.921125 0.625386 In\n0.229452 0.919585 0.126598 In\n0.215221 0.238961 0.879417 In\n0.211878 0.235970 0.378570 In\n0.138257 0.554575 0.669285 In\n0.138073 0.555163 0.168496 In\n0.136091 0.555815 0.585493 In\n0.132643 0.555634 0.084512 In\n0.098997 0.219200 0.524689 In\n0.103590 0.226293 0.024357 In\n0.066140 0.870555 0.781470 In\n0.065565 0.871246 0.285186 In\n0.062012 0.252774 0.735114 In\n0.061947 0.252855 0.235155 In\n0.061049 0.098987 0.877467 In\n0.059968 0.093458 0.378742 In\n0.049907 0.844714 0.974902 In\n0.962819 0.500119 0.700383 Br\n0.963193 0.500100 0.200466 Br\n0.960874 0.515331 0.552695 Br\n0.959738 0.510656 0.052795 Br\n0.943509 0.113751 0.813987 Br\n0.944809 0.113061 0.314527 Br\n0.936281 0.120567 0.938439 Br\n0.933559 0.125959 0.438255 Br\n0.908172 0.787540 0.624296 Br\n0.908753 0.789178 0.125008 Br\n0.910860 0.400989 0.868386 Br\n0.910090 0.400927 0.368500 Br\n0.839602 0.235028 0.551262 Br\n0.834749 0.233552 0.051063 Br\n0.825393 0.228697 0.698945 Br\n0.825414 0.228789 0.199105 Br\n0.804368 0.859384 0.934035 Br\n0.801378 0.859888 0.433588 Br\n0.802633 0.861032 0.310997 Br\n0.803069 0.860353 0.811055 Br\n0.759526 0.554618 0.956744 Br\n0.759712 0.555073 0.456863 Br\n0.756325 0.558326 0.788351 Br\n0.756516 0.558375 0.288152 Br\n0.743265 0.941698 0.538138 Br\n0.738748 0.948808 0.037762 Br\n0.740230 0.944717 0.706941 Br\n0.739274 0.944520 0.207496 Br\n0.697167 0.639524 0.560967 Br\n0.692782 0.637039 0.061061 Br\n0.698675 0.639865 0.683686 Br\n0.698332 0.640065 0.183807 Br\n0.680272 0.270249 0.947565 Br\n0.674748 0.271178 0.448963 Br\n0.660393 0.265024 0.801277 Br\n0.660888 0.265044 0.301452 Br\n0.589981 0.099243 0.618373 Br\n0.592397 0.096984 0.121791 Br\n0.592292 0.713313 0.874407 Br\n0.591705 0.712464 0.374265 Br\n0.566895 0.374097 0.688176 Br\n0.565918 0.373481 0.188565 Br\n0.554991 0.387059 0.564486 Br\n0.557278 0.385831 0.065078 Br\n0.539873 0.984830 0.802620 Br\n0.539143 0.984301 0.302986 Br\n0.540866 0.992657 0.946474 Br\n0.537101 0.000025 0.450339 Br\n0.462819 0.499881 0.299617 Br\n0.463193 0.499900 0.799534 Br\n0.460874 0.484669 0.447305 Br\n0.459738 0.489344 0.947205 Br\n0.443509 0.886249 0.186013 Br\n0.444809 0.886939 0.685473 Br\n0.433559 0.874041 0.561745 Br\n0.436281 0.879433 0.061561 Br\n0.408753 0.210822 0.874992 Br\n0.408172 0.212460 0.375704 Br\n0.410090 0.599073 0.631500 Br\n0.410860 0.599011 0.131614 Br\n0.339602 0.764972 0.448738 Br\n0.334749 0.766448 0.948937 Br\n0.325414 0.771211 0.800895 Br\n0.325393 0.771303 0.301055 Br\n0.301378 0.140112 0.566412 Br\n0.304368 0.140616 0.065965 Br\n0.302633 0.138968 0.689003 Br\n0.303069 0.139647 0.188945 Br\n0.259712 0.444927 0.543137 Br\n0.259526 0.445382 0.043256 Br\n0.256516 0.441625 0.711848 Br\n0.256325 0.441674 0.211649 Br\n0.243265 0.058302 0.461862 Br\n0.238748 0.051192 0.962238 Br\n0.239274 0.055480 0.792504 Br\n0.240230 0.055283 0.293059 Br\n0.192782 0.362961 0.938939 Br\n0.197167 0.360476 0.439033 Br\n0.198332 0.359935 0.816193 Br\n0.198675 0.360135 0.316314 Br\n0.174748 0.728822 0.551037 Br\n0.180272 0.729751 0.052435 Br\n0.160888 0.734956 0.698548 Br\n0.160393 0.734976 0.198723 Br\n0.092397 0.903016 0.878209 Br\n0.089981 0.900757 0.381627 Br\n0.091705 0.287536 0.625735 Br\n0.092292 0.286687 0.125593 Br\n0.065918 0.626519 0.811435 Br\n0.066895 0.625903 0.311824 Br\n0.057278 0.614169 0.934922 Br\n0.054991 0.612941 0.435514 Br\n0.039143 0.015699 0.697014 Br\n0.039873 0.015170 0.197380 Br\n0.037101 0.999975 0.549661 Br\n0.040866 0.007343 0.053526 Br\n",
"nsites": 160,
"nelements": 2,
"elements": [
"In",
"Br"
],
"chemical_system": "Br-In",
"density": 4.2742437792828385,
"density_atomic": 0.027421122163395664,
"volume": 5834.918025841528,
"volume_molar": 21.961686046674373,
"formula_full": "In64 Br96",
"formula_reduced": "In2Br3",
"formula_anonymous": "A2B3",
"energy": -504.59267641,
"energy_per_atom": -3.1537042275625002,
"energy_above_hull": null,
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"energy_uncorrected": -453.32867641,
"band_gap": 2.3003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002595,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:07.013000Z",
"spacegroup": 4
},
{
"id": "mp-1211234",
"created_at": "2022-09-04T14:47:30.744336Z",
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"elements": [
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"density": 3.2540292313587247,
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"volume_molar": 7.5482988151448485,
"formula_full": "Rb8 Cd12 H40 S16 O84",
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"updated_at": "2021-11-28T01:38:09.193000Z",
"spacegroup": 14
},
{
"id": "mp-1204398",
"created_at": "2022-09-04T14:42:07.522873Z",
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{
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{
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{
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{
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{
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"elements": [
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],
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"density": 2.853560981172983,
"density_atomic": 0.061149603430894865,
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"volume_molar": 9.848209018731605,
"formula_full": "Rb16 Si40 Ni8 O96",
"formula_reduced": "Rb2Si5NiO12",
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"updated_at": "2021-11-28T01:34:25.154000Z",
"spacegroup": 61
},
{
"id": "mp-1214690",
"created_at": "2022-09-04T14:42:09.295002Z",
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"elements": [
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"formula_full": "Be12 B12 P24 N12 O100",
"formula_reduced": "Be3B3P6N3O25",
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"energy": -1156.71280887,
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"updated_at": "2021-11-28T01:35:33.698000Z",
"spacegroup": 213
}
]
}