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{
"id": "mp-778822",
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{
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{
"id": "mp-1222279",
"created_at": "2022-09-04T14:39:14.478330Z",
"structure_string": "Li1 Ho1 S2\n1.0\n3.900206 0.000000 0.000000\n0.000000 3.900206 0.000000\n0.000000 0.000000 5.303695\nLi Ho S\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Ho\n0.000000 0.000000 0.500000 S\n0.500000 0.500000 0.000000 S\n",
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{
"id": "mp-567820",
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"structure_string": "K24 Nb4 Tl4 As16\n1.0\n7.878557 0.000000 0.000000\n0.000000 10.558258 0.000000\n0.000000 0.000000 19.010321\nK Nb Tl As\n24 4 4 16\ndirect\n0.678919 0.750000 0.152372 K\n0.493722 0.954094 0.756846 K\n0.178919 0.250000 0.347628 K\n0.555842 0.750000 0.502821 K\n0.821081 0.750000 0.652372 K\n0.993722 0.454094 0.743154 K\n0.719484 0.018928 0.921299 K\n0.993722 0.045906 0.743154 K\n0.321081 0.250000 0.847628 K\n0.506278 0.045906 0.243154 K\n0.006278 0.954094 0.256846 K\n0.006278 0.545906 0.256846 K\n0.280516 0.981072 0.078701 K\n0.506278 0.454094 0.243154 K\n0.055842 0.250000 0.997179 K\n0.780516 0.481072 0.421299 K\n0.780516 0.018928 0.421299 K\n0.444158 0.250000 0.497179 K\n0.280516 0.518928 0.078701 K\n0.219484 0.981072 0.578701 K\n0.219484 0.518928 0.578701 K\n0.944158 0.750000 0.002821 K\n0.719484 0.481072 0.921299 K\n0.493722 0.545906 0.756846 K\n0.105028 0.750000 0.830361 Nb\n0.394972 0.750000 0.330361 Nb\n0.605028 0.250000 0.669639 Nb\n0.894972 0.250000 0.169639 Nb\n0.059812 0.750000 0.448897 Tl\n0.940188 0.250000 0.551103 Tl\n0.559812 0.250000 0.051103 Tl\n0.440188 0.750000 0.948897 Tl\n0.712432 0.444181 0.602179 As\n0.787568 0.444181 0.102179 As\n0.712432 0.055819 0.602179 As\n0.789329 0.750000 0.830278 As\n0.294671 0.750000 0.205099 As\n0.705329 0.250000 0.794901 As\n0.212432 0.944181 0.897821 As\n0.212432 0.555819 0.897821 As\n0.287568 0.944181 0.397821 As\n0.710671 0.750000 0.330278 As\n0.794671 0.250000 0.294901 As\n0.287568 0.555819 0.397821 As\n0.289329 0.250000 0.669722 As\n0.205329 0.750000 0.705099 As\n0.210671 0.250000 0.169722 As\n0.787568 0.055819 0.102179 As\n",
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"volume": 1581.3514523869803,
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"formula_full": "K24 Nb4 Tl4 As16",
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"spacegroup": 62
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{
"id": "mp-1174760",
"created_at": "2022-09-04T14:39:10.947476Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n2.946885 0.000000 0.000000\n0.027701 5.109051 0.000000\n1.206820 0.266996 16.731840\nLi Mn Co O\n8 2 4 14\ndirect\n0.922831 0.633017 0.147976 Li\n0.372023 0.797920 0.277642 Li\n0.794543 0.930823 0.424997 Li\n0.211148 0.069174 0.573435 Li\n0.647046 0.214358 0.713702 Li\n0.076894 0.360152 0.856984 Li\n0.493975 0.492043 0.006750 Li\n0.428639 0.151666 0.140956 Li\n0.977701 0.003702 0.003091 Mn\n0.287719 0.425880 0.428345 Mn\n0.869515 0.272033 0.274450 Co\n0.714251 0.585304 0.575079 Co\n0.150338 0.712540 0.717175 Co\n0.565270 0.849397 0.857206 Co\n0.456597 0.844293 0.060971 O\n0.895164 0.976992 0.219623 O\n0.322149 0.133993 0.361106 O\n0.758660 0.278624 0.496067 O\n0.183473 0.413512 0.643282 O\n0.620172 0.552458 0.786290 O\n0.987463 0.702987 0.925195 O\n0.393830 0.461909 0.220095 O\n0.812533 0.575299 0.367157 O\n0.248050 0.725856 0.500599 O\n0.684018 0.881247 0.642313 O\n0.151699 0.014341 0.786020 O\n0.511537 0.140904 0.931027 O\n0.962762 0.299575 0.062468 O\n",
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"formula_full": "Li8 Mn2 Co4 O14",
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"energy": -182.88597733,
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},
{
"id": "mp-753074",
"created_at": "2022-09-04T14:39:22.949399Z",
"structure_string": "Mn8 O12 F4\n1.0\n3.164292 -3.325111 0.000000\n3.164292 3.325111 0.000000\n0.000000 0.000000 12.073293\nMn O F\n8 12 4\ndirect\n0.000000 0.000000 0.000000 Mn\n0.989076 0.010924 0.250000 Mn\n0.000000 0.000000 0.500000 Mn\n0.010924 0.989076 0.750000 Mn\n0.479528 0.520472 0.624924 Mn\n0.520472 0.479528 0.124924 Mn\n0.520472 0.479528 0.375076 Mn\n0.479528 0.520472 0.875076 Mn\n0.188990 0.811010 0.624422 O\n0.188990 0.811010 0.875578 O\n0.309439 0.309439 0.000000 O\n0.318396 0.292715 0.250000 O\n0.309439 0.309439 0.500000 O\n0.292715 0.318396 0.750000 O\n0.690561 0.690561 0.000000 O\n0.707285 0.681604 0.250000 O\n0.690561 0.690561 0.500000 O\n0.681604 0.707285 0.750000 O\n0.811010 0.188990 0.124422 O\n0.811010 0.188990 0.375578 O\n0.210409 0.789591 0.131246 F\n0.210409 0.789591 0.368754 F\n0.789591 0.210409 0.631246 F\n0.789591 0.210409 0.868754 F\n",
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{
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"structure_string": "Pr3 Mn2 Sb3 O14\n1.0\n6.356278 -3.807231 0.000000\n6.356278 3.807231 0.000000\n4.075854 0.000000 6.187462\nPr Mn Sb O\n3 2 3 14\ndirect\n0.500000 0.500000 0.000000 Pr\n0.000000 0.500000 0.500000 Pr\n0.500000 0.000000 0.500000 Pr\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.500000 Sb\n0.500000 0.000000 0.000000 Sb\n0.000000 0.500000 0.000000 Sb\n0.615186 0.615186 0.615186 O\n0.384814 0.384814 0.384814 O\n0.319578 0.920211 0.319578 O\n0.319578 0.319578 0.920211 O\n0.920211 0.319578 0.319578 O\n0.680422 0.079789 0.680422 O\n0.680422 0.680422 0.079789 O\n0.079789 0.680422 0.680422 O\n0.909358 0.353578 0.909358 O\n0.909358 0.909358 0.353578 O\n0.353578 0.909358 0.909358 O\n0.090642 0.646422 0.090642 O\n0.090642 0.090642 0.646422 O\n0.646422 0.090642 0.090642 O\n",
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{
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"structure_string": "Al2 Ag2 Se4\n1.0\n-3.021358 3.021358 5.557863\n3.021358 -3.021358 5.557863\n3.021358 3.021358 -5.557863\nAl Ag Se\n2 2 4\ndirect\n0.250000 0.750000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.000000 0.000000 0.000000 Ag\n0.750000 0.250000 0.500000 Ag\n0.588875 0.625000 0.463875 Se\n0.375000 0.838875 0.963875 Se\n0.161125 0.125000 0.536125 Se\n0.875000 0.411125 0.036125 Se\n",
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{
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"structure_string": "Fe3 Cu2 Sb1 P6 O24\n1.0\n8.628870 -0.026682 -0.018833\n4.322518 7.468195 -0.018833\n4.322518 2.483601 7.043154\nFe Cu Sb P O\n3 2 1 6 24\ndirect\n0.144998 0.144998 0.144998 Fe\n0.355028 0.355028 0.355028 Fe\n0.643586 0.643586 0.643586 Fe\n0.007094 0.007094 0.007094 Cu\n0.499955 0.499955 0.499955 Cu\n0.857038 0.857038 0.857038 Sb\n0.045870 0.746699 0.453724 P\n0.453724 0.045870 0.746699 P\n0.746699 0.453724 0.045870 P\n0.252677 0.539104 0.955027 P\n0.539104 0.955027 0.252677 P\n0.955027 0.252677 0.539104 P\n0.113898 0.305421 0.509046 O\n0.305421 0.509046 0.113898 O\n0.059630 0.913250 0.263531 O\n0.509046 0.113898 0.305421 O\n0.011980 0.807541 0.615378 O\n0.238848 0.584224 0.443908 O\n0.263531 0.059630 0.913250 O\n0.443908 0.238848 0.584224 O\n0.186454 0.386122 0.993369 O\n0.584224 0.443908 0.238848 O\n0.083246 0.739282 0.940630 O\n0.386122 0.993369 0.186454 O\n0.615378 0.011980 0.807541 O\n0.913250 0.263531 0.059630 O\n0.411523 0.560724 0.759057 O\n0.807541 0.615378 0.011980 O\n0.560724 0.759057 0.411523 O\n0.739282 0.940630 0.083246 O\n0.759057 0.411523 0.560724 O\n0.993369 0.186454 0.386122 O\n0.498848 0.884272 0.689020 O\n0.940630 0.083246 0.739282 O\n0.689020 0.498848 0.884272 O\n0.884272 0.689020 0.498848 O\n",
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{
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"structure_string": "Ba4 Sr4 Pr4 Ti4 O24\n1.0\n8.533638 0.000000 0.000000\n0.000000 8.538355 0.000000\n0.000000 0.000000 8.561435\nBa Sr Pr Ti O\n4 4 4 4 24\ndirect\n0.000000 -0.000000 -0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n-0.000000 0.500000 -0.000000 Ba\n-0.000000 -0.000000 0.500000 Ba\n0.000000 0.500000 0.500000 Sr\n0.500000 -0.000000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.500000 -0.000000 0.000000 Sr\n0.746872 0.749488 0.747950 Pr\n0.253128 0.250512 0.747950 Pr\n0.253128 0.749488 0.252050 Pr\n0.746872 0.250512 0.252050 Pr\n0.256299 0.249047 0.254018 Ti\n0.743701 0.750953 0.254018 Ti\n0.743701 0.249047 0.745982 Ti\n0.256299 0.750953 0.745982 Ti\n0.022210 0.226585 0.274431 O\n0.977790 0.773415 0.274431 O\n0.977790 0.226585 0.725569 O\n0.022210 0.773415 0.725569 O\n0.283810 0.021769 0.214235 O\n0.283810 0.978231 0.785765 O\n0.716190 0.978231 0.214235 O\n0.716190 0.021769 0.785765 O\n0.226011 0.276659 0.021682 O\n0.773989 0.276659 0.978318 O\n0.226011 0.723341 0.978318 O\n0.773989 0.723341 0.021682 O\n0.477939 0.294560 0.214186 O\n0.522061 0.705440 0.214186 O\n0.522061 0.294560 0.785814 O\n0.477939 0.705440 0.785814 O\n0.218105 0.477432 0.291174 O\n0.218105 0.522568 0.708826 O\n0.781895 0.522568 0.291174 O\n0.781895 0.477432 0.708826 O\n0.292512 0.212666 0.476667 O\n0.707488 0.212666 0.523333 O\n0.292512 0.787334 0.523333 O\n0.707488 0.787334 0.476667 O\n",
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"elements": [
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"O"
],
"chemical_system": "Ba-O-Pr-Sr-Ti",
"density": 5.427303575454799,
"density_atomic": 0.06412169647501195,
"volume": 623.813813403828,
"volume_molar": 9.391736480875569,
"formula_full": "Ba4 Sr4 Pr4 Ti4 O24",
"formula_reduced": "BaSrPrTiO6",
"formula_anonymous": "ABCDE6",
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"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -296.05023874,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9999996,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.499000Z",
"spacegroup": 16
},
{
"id": "mp-27713",
"created_at": "2022-09-04T14:39:13.893014Z",
"structure_string": "V1 Br2 O1\n1.0\n3.588355 -0.001454 -0.965057\n-0.273980 3.496913 -1.027328\n0.093659 0.293499 7.596631\nV Br O\n1 2 1\ndirect\n0.000001 0.000000 0.000000 V\n0.372236 0.871382 0.747927 Br\n0.627764 0.128617 0.252074 Br\n0.999999 0.500000 0.000000 O\n",
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"elements": [
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"Br",
"O"
],
"chemical_system": "Br-O-V",
"density": 3.8898646940906545,
"density_atomic": 0.041323795146549415,
"volume": 96.79653056585255,
"volume_molar": 14.573058303680163,
"formula_full": "V1 Br2 O1",
"formula_reduced": "VBr2O",
"formula_anonymous": "ABC2",
"energy": -23.73634304,
"energy_per_atom": -5.93408576,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -20.28134304,
"band_gap": 0.4054,
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"is_magnetic": true,
"total_magnetization": 1.0002742,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.499000Z",
"spacegroup": 71
},
{
"id": "mp-1224852",
"created_at": "2022-09-04T14:39:13.597371Z",
"structure_string": "Fe3 P3 Rh3\n1.0\n3.050460 -5.283552 0.000000\n3.050460 5.283552 0.000000\n0.000000 0.000000 3.609444\nFe P Rh\n3 3 3\ndirect\n0.389674 0.389674 0.500000 Fe\n0.610326 0.000000 0.500000 Fe\n0.000000 0.610326 0.500000 Fe\n0.666667 0.333333 0.000000 P\n0.333333 0.666667 0.000000 P\n0.000000 0.000000 0.500000 P\n0.731339 0.731339 0.000000 Rh\n0.268661 0.000000 0.000000 Rh\n0.000000 0.268661 0.000000 Rh\n",
"nsites": 9,
"nelements": 3,
"elements": [
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"Rh"
],
"chemical_system": "Fe-P-Rh",
"density": 8.12328330639149,
"density_atomic": 0.07735366316199452,
"volume": 116.34872392729669,
"volume_molar": 7.785204363739562,
"formula_full": "Fe3 P3 Rh3",
"formula_reduced": "FePRh",
"formula_anonymous": "ABC",
"energy": -67.89294896,
"energy_per_atom": -7.543660995555555,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:35.499000Z",
"spacegroup": 189
}
]
}