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{
"id": "mp-1045836",
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{
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"formula_full": "Pt3 Rh1",
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{
"id": "mp-1110765",
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"structure_string": "Rb2 Cu1 Bi1 I6\n1.0\n0.000000 5.945574 5.945574\n5.945574 0.000000 5.945574\n5.945574 5.945574 0.000000\nRb Cu Bi I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Bi\n0.739365 0.260635 0.260635 I\n0.260635 0.260635 0.739365 I\n0.260635 0.739365 0.739365 I\n0.260635 0.739365 0.260635 I\n0.739365 0.260635 0.739365 I\n0.739365 0.739365 0.260635 I\n",
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"formula_full": "Rb2 Cu1 Bi1 I6",
"formula_reduced": "Rb2CuBiI6",
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"spacegroup": 225
},
{
"id": "mp-1222107",
"created_at": "2022-09-04T14:48:23.379187Z",
"structure_string": "Mg2 V6 O16\n1.0\n4.398155 5.291950 0.000000\n-4.398155 5.291950 0.000000\n0.000000 3.902272 6.738926\nMg V O\n2 6 16\ndirect\n0.932556 0.299539 0.703286 Mg\n0.700461 0.067444 0.296714 Mg\n0.377367 0.376294 0.777458 V\n0.623706 0.622633 0.222542 V\n0.821297 0.818987 0.700094 V\n0.181013 0.178703 0.299906 V\n0.284573 0.923548 0.725627 V\n0.076452 0.715427 0.274373 V\n0.807555 0.192445 0.000000 O\n0.191013 0.808987 0.000000 O\n0.997196 0.990817 0.684946 O\n0.009183 0.002804 0.315054 O\n0.240955 0.226788 0.719683 O\n0.773212 0.759045 0.280317 O\n0.945800 0.628381 0.594367 O\n0.606842 0.939102 0.625785 O\n0.060898 0.393158 0.374215 O\n0.371619 0.054200 0.405633 O\n0.313886 0.641364 0.703171 O\n0.635415 0.328338 0.694563 O\n0.671662 0.364585 0.305437 O\n0.358636 0.686114 0.296829 O\n0.707159 0.688458 0.953698 O\n0.311542 0.292841 0.046302 O\n",
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"formula_full": "Mg2 V6 O16",
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"spacegroup": 5
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{
"id": "mp-1186309",
"created_at": "2022-09-04T14:48:23.387677Z",
"structure_string": "Nd1 Ho1 Tl2\n1.0\n0.000000 3.848647 3.848647\n3.848647 0.000000 3.848647\n3.848647 3.848647 0.000000\nNd Ho Tl\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Nd\n0.500000 0.500000 0.500000 Ho\n0.250000 0.250000 0.250000 Tl\n0.750000 0.750000 0.750000 Tl\n",
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"density": 10.456404169741763,
"density_atomic": 0.03508372983896563,
"volume": 114.01296322711428,
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"formula_full": "Nd1 Ho1 Tl2",
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"spacegroup": 225
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{
"id": "mp-30148",
"created_at": "2022-09-04T14:48:23.394549Z",
"structure_string": "B2 C4 N2\n1.0\n3.601750 0.000000 0.000000\n0.000000 3.607643 0.000000\n0.000000 0.000000 3.651023\nB C N\n2 4 2\ndirect\n0.747227 0.500000 0.000000 B\n0.252773 0.000000 0.000000 B\n0.744874 0.000000 0.500000 C\n0.255126 0.500000 0.500000 C\n0.500000 0.750000 0.742496 C\n0.500000 0.250000 0.257504 C\n0.000000 0.250000 0.741930 N\n0.000000 0.750000 0.258070 N\n",
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"updated_at": "2021-11-28T01:39:08.660000Z",
"spacegroup": 17
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{
"id": "mp-753340",
"created_at": "2022-09-04T14:48:23.395253Z",
"structure_string": "Li4 V1 F8\n1.0\n6.082105 0.000000 0.000000\n0.000000 5.176246 0.000000\n0.000000 1.985545 4.884528\nLi V F\n4 1 8\ndirect\n0.815301 0.000000 0.500000 Li\n0.007875 0.500000 0.500000 Li\n0.764161 0.500000 0.000000 Li\n0.210261 0.500000 0.000000 Li\n0.495988 0.500000 0.500000 V\n0.510325 0.704847 0.732941 F\n0.981652 0.698706 0.738386 F\n0.718660 0.737606 0.283739 F\n0.279328 0.713670 0.266775 F\n0.279328 0.286330 0.733225 F\n0.718660 0.262394 0.716261 F\n0.981652 0.301294 0.261614 F\n0.510325 0.295153 0.267059 F\n",
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"volume": 153.77701441956765,
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"formula_full": "Li4 V1 F8",
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{
"id": "mp-1217477",
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"structure_string": "Tb1 Pr1 Fe4\n1.0\n0.000000 3.703896 3.703896\n3.703896 0.000000 3.703896\n3.703896 3.703896 0.000000\nTb Pr Fe\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Tb\n0.250000 0.250000 0.250000 Pr\n0.625064 0.625064 0.124807 Fe\n0.625064 0.124807 0.625064 Fe\n0.124807 0.625064 0.625064 Fe\n0.625064 0.625064 0.625064 Fe\n",
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"volume": 101.62635452798852,
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{
"id": "mp-1046508",
"created_at": "2022-09-04T14:48:23.417777Z",
"structure_string": "Mg8 Ni10 Te6 O36\n1.0\n4.444003 7.433210 0.000000\n-4.444003 7.433210 0.000000\n0.000000 1.006148 10.267604\nMg Ni Te O\n8 10 6 36\ndirect\n0.341141 0.059204 0.077543 Mg\n0.361317 0.676170 0.962408 Mg\n0.940796 0.658859 0.422457 Mg\n0.323830 0.638683 0.537592 Mg\n0.676170 0.361317 0.462408 Mg\n0.059204 0.341141 0.577543 Mg\n0.658859 0.940796 0.922457 Mg\n0.638683 0.323830 0.037592 Mg\n0.307939 0.988094 0.730033 Ni\n0.988094 0.307939 0.230033 Ni\n0.143299 0.523062 0.050059 Ni\n0.523062 0.143299 0.550059 Ni\n0.476938 0.856701 0.449941 Ni\n0.824478 0.175522 0.750000 Ni\n0.175522 0.824478 0.250000 Ni\n0.856701 0.476938 0.949941 Ni\n0.692061 0.011906 0.269967 Ni\n0.011906 0.692061 0.769967 Ni\n0.665889 0.656027 0.701254 Te\n0.000000 0.000000 0.000000 Te\n0.000000 0.000000 0.500000 Te\n0.656027 0.665889 0.201254 Te\n0.334111 0.343973 0.298746 Te\n0.343973 0.334111 0.798746 Te\n0.891243 0.591494 0.605964 O\n0.239973 0.912141 0.561333 O\n0.430505 0.758064 0.297097 O\n0.930970 0.924700 0.165966 O\n0.087859 0.760027 0.938667 O\n0.075300 0.069030 0.334034 O\n0.593255 0.575445 0.057304 O\n0.905116 0.235621 0.565927 O\n0.094884 0.764379 0.434073 O\n0.228393 0.278329 0.163036 O\n0.446406 0.745944 0.801607 O\n0.771607 0.721671 0.836964 O\n0.760027 0.087859 0.438667 O\n0.557207 0.895191 0.618257 O\n0.254056 0.553594 0.698393 O\n0.406745 0.424555 0.942696 O\n0.553594 0.254056 0.198393 O\n0.104809 0.442793 0.881743 O\n0.241936 0.569495 0.202903 O\n0.745944 0.446406 0.301607 O\n0.591494 0.891243 0.105964 O\n0.442793 0.104809 0.381743 O\n0.764379 0.094884 0.934073 O\n0.575445 0.593255 0.557304 O\n0.569495 0.241936 0.702903 O\n0.924700 0.930970 0.665966 O\n0.278329 0.228393 0.663036 O\n0.424555 0.406745 0.442696 O\n0.912141 0.239973 0.061333 O\n0.895191 0.557207 0.118257 O\n0.108757 0.408506 0.394036 O\n0.069030 0.075300 0.834034 O\n0.235621 0.905116 0.065927 O\n0.721671 0.771607 0.336964 O\n0.758064 0.430505 0.797097 O\n0.408506 0.108757 0.894036 O\n",
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{
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{
"id": "mp-1038319",
"created_at": "2022-09-04T14:48:23.415968Z",
"structure_string": "Ca1 Mg30 Al1 O32\n1.0\n8.579767 0.000000 0.000000\n0.000000 8.579767 0.000000\n0.000000 0.000000 8.585015\nCa Mg Al O\n1 30 1 32\ndirect\n0.500000 0.500000 0.000000 Ca\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.247613 0.247613 0.000000 Mg\n0.247613 0.752387 0.000000 Mg\n0.752387 0.247613 0.000000 Mg\n0.752387 0.752387 0.000000 Mg\n0.250182 0.250182 0.500000 Mg\n0.250182 0.749818 0.500000 Mg\n0.749818 0.250182 0.500000 Mg\n0.749818 0.749818 0.500000 Mg\n0.000000 0.250351 0.251070 Mg\n0.000000 0.749649 0.251070 Mg\n0.500000 0.247490 0.253629 Mg\n0.500000 0.752510 0.253629 Mg\n0.000000 0.250351 0.748930 Mg\n0.000000 0.749649 0.748930 Mg\n0.500000 0.247490 0.746371 Mg\n0.500000 0.752510 0.746371 Mg\n0.250351 0.000000 0.251070 Mg\n0.247490 0.500000 0.253629 Mg\n0.749649 0.000000 0.251070 Mg\n0.752510 0.500000 0.253629 Mg\n0.250351 0.000000 0.748930 Mg\n0.247490 0.500000 0.746371 Mg\n0.749649 0.000000 0.748930 Mg\n0.752510 0.500000 0.746371 Mg\n0.000000 0.000000 0.000000 Al\n0.000000 0.000000 0.234816 O\n0.000000 0.500000 0.249753 O\n0.500000 0.000000 0.249753 O\n0.500000 0.500000 0.261831 O\n0.000000 0.000000 0.765184 O\n0.000000 0.500000 0.750247 O\n0.500000 0.000000 0.750247 O\n0.500000 0.500000 0.738169 O\n0.249764 0.249764 0.249374 O\n0.249764 0.750236 0.249374 O\n0.750236 0.249764 0.249374 O\n0.750236 0.750236 0.249374 O\n0.249764 0.249764 0.750626 O\n0.249764 0.750236 0.750626 O\n0.750236 0.249764 0.750626 O\n0.750236 0.750236 0.750626 O\n0.000000 0.232475 0.000000 O\n0.000000 0.767525 0.000000 O\n0.500000 0.236077 0.000000 O\n0.500000 0.763923 0.000000 O\n0.000000 0.247077 0.500000 O\n0.000000 0.752923 0.500000 O\n0.500000 0.247312 0.500000 O\n0.500000 0.752688 0.500000 O\n0.232475 0.000000 0.000000 O\n0.236077 0.500000 0.000000 O\n0.767525 0.000000 0.000000 O\n0.763923 0.500000 0.000000 O\n0.247077 0.000000 0.500000 O\n0.247312 0.500000 0.500000 O\n0.752923 0.000000 0.500000 O\n0.752688 0.500000 0.500000 O\n",
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"nelements": 4,
"elements": [
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"Al",
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],
"chemical_system": "Al-Ca-Mg-O",
"density": 3.437383506210621,
"density_atomic": 0.10127165977909662,
"volume": 631.9635734182978,
"volume_molar": 5.946521241121224,
"formula_full": "Ca1 Mg30 Al1 O32",
"formula_reduced": "CaMg30AlO32",
"formula_anonymous": "ABC30D32",
"energy": -404.81193026,
"energy_per_atom": -6.3251864103125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -382.82793026,
"band_gap": 0.3535999999999983,
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"updated_at": "2021-11-28T01:39:08.997000Z",
"spacegroup": 123
},
{
"id": "mp-1224278",
"created_at": "2022-09-04T14:48:23.439332Z",
"structure_string": "K4 P1 Se3 O16\n1.0\n7.629799 0.000000 0.000000\n0.407461 7.845637 0.000000\n0.592743 2.375388 7.495448\nK P Se O\n4 1 3 16\ndirect\n0.344665 0.679446 0.807913 K\n0.655709 0.320313 0.195765 K\n0.033805 0.210590 0.746008 K\n0.969522 0.788848 0.253101 K\n0.532058 0.197489 0.725323 P\n0.865270 0.728570 0.782375 Se\n0.134010 0.270897 0.218895 Se\n0.465563 0.803868 0.273265 Se\n0.657031 0.198049 0.870679 O\n0.336133 0.808968 0.109718 O\n0.653779 0.164621 0.572282 O\n0.336666 0.838099 0.443542 O\n0.812691 0.844997 0.570929 O\n0.191775 0.146043 0.426848 O\n0.690406 0.646543 0.911962 O\n0.309133 0.352356 0.087875 O\n0.432708 0.381004 0.665416 O\n0.570364 0.603343 0.350970 O\n0.988409 0.844059 0.870022 O\n0.010361 0.157575 0.128753 O\n0.386959 0.060023 0.786721 O\n0.622682 0.954737 0.201585 O\n0.992208 0.570637 0.722037 O\n0.008090 0.428926 0.278015 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
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"Se",
"O"
],
"chemical_system": "K-O-P-Se",
"density": 2.5175069391506346,
"density_atomic": 0.05348996807528293,
"volume": 448.68226442427266,
"volume_molar": 11.258448970327127,
"formula_full": "K4 P1 Se3 O16",
"formula_reduced": "K4PSe3O16",
"formula_anonymous": "AB3C4D16",
"energy": -135.09566365,
"energy_per_atom": -5.628985985416667,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -124.10366365,
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"total_magnetization": 4.99947,
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"updated_at": "2021-11-28T01:39:09.001000Z",
"spacegroup": 1
}
]
}