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{
"id": "mp-2880",
"created_at": "2022-09-04T14:40:29.243203Z",
"structure_string": "Lu1 B2 Os3\n1.0\n2.759853 -4.780205 0.000000\n2.759853 4.780205 0.000000\n0.000000 0.000000 3.031391\nLu B Os\n1 2 3\ndirect\n0.000000 0.000000 0.000000 Lu\n0.333333 0.666667 0.000000 B\n0.666667 0.333333 0.000000 B\n0.500000 0.000000 0.500000 Os\n0.500000 0.500000 0.500000 Os\n0.000000 0.500000 0.500000 Os\n",
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{
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"formula_full": "La4 Fe2 Ni2 O12",
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"spacegroup": 14
},
{
"id": "mp-31184",
"created_at": "2022-09-04T14:40:32.354410Z",
"structure_string": "Al2 Fe4\n1.0\n0.000000 3.351315 3.351315\n3.351315 0.000000 3.351315\n3.351315 3.351315 0.000000\nAl Fe\n2 4\ndirect\n0.750000 0.750000 0.750000 Al\n0.500000 0.500000 0.500000 Al\n0.125000 0.625000 0.125000 Fe\n0.125000 0.125000 0.625000 Fe\n0.625000 0.125000 0.125000 Fe\n0.125000 0.125000 0.125000 Fe\n",
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"volume": 75.27933028697036,
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"formula_full": "Al2 Fe4",
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"spacegroup": 227
},
{
"id": "mp-8676",
"created_at": "2022-09-04T14:40:32.359418Z",
"structure_string": "Tl1 Cu2 S2\n1.0\n-1.890055 1.890055 6.832451\n1.890055 -1.890055 6.832451\n1.890055 1.890055 -6.832451\nTl Cu S\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Tl\n0.750000 0.250000 0.500000 Cu\n0.250000 0.750000 0.500000 Cu\n0.647549 0.647549 0.000000 S\n0.352451 0.352451 0.000000 S\n",
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"formula_full": "Tl1 Cu2 S2",
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"spacegroup": 139
},
{
"id": "mp-1017427",
"created_at": "2022-09-04T14:40:32.450395Z",
"structure_string": "Mg6 Si1 B1\n1.0\n4.181085 -4.451706 0.000000\n4.181085 4.451706 0.000000\n0.000000 0.000000 4.079921\nMg Si B\n6 1 1\ndirect\n0.610151 0.886280 0.000000 Mg\n0.113720 0.389849 0.000000 Mg\n0.942443 0.707117 0.500000 Mg\n0.292883 0.057557 0.500000 Mg\n0.806766 0.193234 0.500000 Mg\n0.406476 0.593524 0.500000 Mg\n0.612725 0.387275 0.000000 Si\n0.214836 0.785164 0.000000 B\n",
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"density": 2.0196730858254788,
"density_atomic": 0.05267357143118192,
"volume": 151.87882238917499,
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"formula_full": "Mg6 Si1 B1",
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"updated_at": "2021-11-28T01:34:58.193000Z",
"spacegroup": 38
},
{
"id": "mp-1016652",
"created_at": "2022-09-04T14:40:29.220191Z",
"structure_string": "Ba1 Hf1 Mg6\n1.0\n6.700585 0.000000 0.000000\n0.000000 6.700585 0.000000\n0.000000 0.000000 4.766527\nBa Hf Mg\n1 1 6\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.500000 Hf\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.220858 0.779142 0.000000 Mg\n0.779142 0.220858 0.000000 Mg\n0.220858 0.220858 0.000000 Mg\n0.779142 0.779142 0.000000 Mg\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "Ba-Hf-Mg",
"density": 3.58204977292284,
"density_atomic": 0.03738199611273906,
"volume": 214.00676346637772,
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"formula_full": "Ba1 Hf1 Mg6",
"formula_reduced": "BaHfMg6",
"formula_anonymous": "ABC6",
"energy": -20.16819625,
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"spacegroup": 123
},
{
"id": "mp-1224231",
"created_at": "2022-09-04T14:40:29.218574Z",
"structure_string": "In18 Ag34\n1.0\n7.139051 7.130957 0.000000\n-7.139051 7.130957 0.000000\n0.000000 0.062401 10.160450\nIn Ag\n18 34\ndirect\n0.535724 0.809694 0.189363 In\n0.810015 0.810015 0.464498 In\n0.809694 0.535724 0.189363 In\n0.536079 0.191143 0.813832 In\n0.813151 0.190577 0.536345 In\n0.809124 0.464698 0.810296 In\n0.464698 0.809124 0.810296 In\n0.190577 0.813151 0.536345 In\n0.191143 0.536079 0.813832 In\n0.463879 0.191363 0.186444 In\n0.187534 0.187534 0.463515 In\n0.191363 0.463879 0.186444 In\n0.499705 0.142061 0.500106 In\n0.142061 0.499705 0.500106 In\n0.117153 0.117153 0.882073 In\n0.116457 0.882468 0.116815 In\n0.882468 0.116457 0.116815 In\n0.883125 0.883125 0.883600 In\n0.829026 0.829026 0.170663 Ag\n0.829156 0.170543 0.829181 Ag\n0.170543 0.829156 0.829181 Ag\n0.170641 0.170641 0.170706 Ag\n0.604226 0.604226 0.395682 Ag\n0.604455 0.396563 0.604654 Ag\n0.396563 0.604454 0.604654 Ag\n0.396076 0.396076 0.395295 Ag\n0.032456 0.314166 0.686364 Ag\n0.314978 0.314978 0.966505 Ag\n0.314166 0.032456 0.686364 Ag\n0.031997 0.686017 0.313984 Ag\n0.315350 0.685414 0.032873 Ag\n0.314399 0.966211 0.313996 Ag\n0.966211 0.314399 0.313996 Ag\n0.685414 0.315350 0.032873 Ag\n0.686017 0.031997 0.313984 Ag\n0.966810 0.685759 0.685820 Ag\n0.684875 0.684875 0.967343 Ag\n0.685759 0.966810 0.685820 Ag\n0.325815 0.325815 0.675567 Ag\n0.326632 0.674934 0.325225 Ag\n0.674934 0.326632 0.325225 Ag\n0.674236 0.674236 0.673901 Ag\n0.999702 0.999702 0.643085 Ag\n0.999731 0.357331 0.000005 Ag\n0.357331 0.999731 0.000005 Ag\n0.999791 0.999791 0.357007 Ag\n0.999660 0.642847 0.999905 Ag\n0.642847 0.999660 0.999905 Ag\n0.500009 0.500009 0.143342 Ag\n0.500006 0.856301 0.500075 Ag\n0.856301 0.500006 0.500075 Ag\n0.499940 0.499940 0.856648 Ag\n",
"nsites": 52,
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],
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"density": 9.204367167919647,
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"formula_full": "In18 Ag34",
"formula_reduced": "In9Ag17",
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"energy": -147.19097394,
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"updated_at": "2021-11-28T01:35:00.930000Z",
"spacegroup": 8
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{
"id": "mp-644707",
"created_at": "2022-09-04T14:40:29.216224Z",
"structure_string": "La5 Mn1 Os3 O16\n1.0\n5.706340 0.000000 0.000000\n-0.086212 5.716552 0.000000\n-0.673012 -0.726688 10.206937\nLa Mn Os O\n5 1 3 16\ndirect\n0.512443 0.026765 0.202933 La\n0.487557 0.973235 0.797067 La\n0.033410 0.505726 0.209107 La\n0.966590 0.494274 0.790893 La\n0.000000 0.000000 0.500000 La\n0.500000 0.500000 0.000000 Mn\n0.447298 0.448336 0.606621 Os\n0.552702 0.551664 0.393379 Os\n0.000000 0.000000 0.000000 Os\n0.320346 0.305982 0.432984 O\n0.679654 0.694018 0.567016 O\n0.228713 0.222260 0.674777 O\n0.771287 0.777740 0.325223 O\n0.538558 0.545022 0.795870 O\n0.461442 0.454978 0.204130 O\n0.916855 0.920759 0.813079 O\n0.083145 0.079241 0.186921 O\n0.700542 0.220583 0.634132 O\n0.299458 0.779417 0.365868 O\n0.205985 0.688508 0.630694 O\n0.794015 0.311492 0.369306 O\n0.296783 0.818277 0.995489 O\n0.703217 0.181723 0.004511 O\n0.821807 0.710396 0.037182 O\n0.178193 0.289604 0.962818 O\n",
"nsites": 25,
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"formula_full": "La5 Mn1 Os3 O16",
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"energy": -216.44803746,
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{
"id": "mp-1225895",
"created_at": "2022-09-04T14:40:29.200662Z",
"structure_string": "Cs1 Rb1\n1.0\n3.006029 -4.211392 0.000000\n3.006029 4.211392 0.000000\n0.000000 0.000000 8.097688\nCs Rb\n1 1\ndirect\n0.000000 0.000000 0.000000 Cs\n0.500000 0.500000 0.500000 Rb\n",
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"spacegroup": 65
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{
"id": "mp-13412",
"created_at": "2022-09-04T14:40:29.177396Z",
"structure_string": "Y3 Fe29\n1.0\n4.237762 4.817568 0.000000\n-4.237762 4.817568 0.000000\n0.000000 1.181970 10.404410\nY Fe\n3 29\ndirect\n0.000000 0.000000 0.000000 Y\n0.187941 0.187941 0.401823 Y\n0.812059 0.812059 0.598177 Y\n0.500000 0.500000 0.500000 Fe\n0.290472 0.290472 0.859409 Fe\n0.709528 0.709528 0.140591 Fe\n0.520294 0.520294 0.745828 Fe\n0.479706 0.479706 0.254172 Fe\n0.126873 0.689015 0.802430 Fe\n0.310985 0.873127 0.197570 Fe\n0.873127 0.310985 0.197570 Fe\n0.689015 0.126873 0.802430 Fe\n0.164681 0.460663 0.621859 Fe\n0.539337 0.835319 0.378141 Fe\n0.835319 0.539337 0.378141 Fe\n0.460663 0.164681 0.621859 Fe\n0.641615 0.358385 0.000000 Fe\n0.358385 0.641615 0.000000 Fe\n0.277964 0.277964 0.108016 Fe\n0.722036 0.722036 0.891984 Fe\n0.407292 0.902219 0.801867 Fe\n0.097781 0.592708 0.198133 Fe\n0.592708 0.097781 0.198133 Fe\n0.902219 0.407292 0.801867 Fe\n0.907819 0.907819 0.291658 Fe\n0.092181 0.092181 0.708342 Fe\n0.313986 0.812534 0.595142 Fe\n0.187466 0.686014 0.404858 Fe\n0.686014 0.187466 0.404858 Fe\n0.812534 0.313986 0.595142 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n",
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{
"id": "mp-1176301",
"created_at": "2022-09-04T14:40:32.299357Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n3.030674 0.000000 0.000000\n-1.295511 4.968509 0.000000\n-1.014625 -0.722412 19.513884\nLi Mn Co O\n9 2 5 16\ndirect\n0.309905 0.560497 0.064142 Li\n0.938046 0.688337 0.187664 Li\n0.569483 0.809448 0.313423 Li\n0.185715 0.930858 0.436600 Li\n0.814174 0.069048 0.563150 Li\n0.430840 0.191320 0.686364 Li\n0.062953 0.312800 0.811144 Li\n0.687285 0.437487 0.937451 Li\n0.500278 0.500054 0.499764 Li\n0.010829 0.000443 0.001273 Mn\n0.364751 0.873692 0.873222 Mn\n0.633868 0.125459 0.127914 Co\n0.251265 0.251450 0.252560 Co\n0.878684 0.379881 0.380084 Co\n0.119732 0.619371 0.619148 Co\n0.742433 0.750725 0.746262 Co\n0.694817 0.267145 0.036389 O\n0.270071 0.389549 0.161465 O\n0.885441 0.505719 0.287757 O\n0.541645 0.628953 0.403790 O\n0.161152 0.775404 0.540901 O\n0.805142 0.885084 0.657254 O\n0.385020 0.013784 0.781507 O\n0.057033 0.141253 0.908949 O\n0.997762 0.864050 0.093313 O\n0.605487 0.984482 0.217730 O\n0.192963 0.115148 0.341726 O\n0.838381 0.223703 0.458503 O\n0.457879 0.370553 0.595651 O\n0.108786 0.494521 0.711399 O\n0.680401 0.607250 0.837932 O\n0.317777 0.732531 0.965572 O\n",
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"density": 4.085820204682952,
"density_atomic": 0.10890327875573351,
"volume": 293.8387196934167,
"volume_molar": 5.529806658537311,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -207.67305789,
"energy_per_atom": -6.4897830590625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.15505789,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9175228,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.851000Z",
"spacegroup": 1
},
{
"id": "mp-1080783",
"created_at": "2022-09-04T14:40:29.172911Z",
"structure_string": "Ho2 Fe2 Ge4\n1.0\n2.061224 -8.290813 0.000000\n2.061224 8.290813 0.000000\n0.000000 0.000000 4.205243\nHo Fe Ge\n2 2 4\ndirect\n0.891706 0.108294 0.250000 Ho\n0.108294 0.891706 0.750000 Ho\n0.681038 0.318962 0.250000 Fe\n0.318962 0.681038 0.750000 Fe\n0.544866 0.455134 0.250000 Ge\n0.455134 0.544866 0.750000 Ge\n0.251656 0.748344 0.250000 Ge\n0.748344 0.251656 0.750000 Ge\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Ho",
"Fe",
"Ge"
],
"chemical_system": "Fe-Ge-Ho",
"density": 8.458286930054046,
"density_atomic": 0.05566043350918268,
"volume": 143.7286685645412,
"volume_molar": 10.81942841678818,
"formula_full": "Ho2 Fe2 Ge4",
"formula_reduced": "HoFeGe2",
"formula_anonymous": "ABC2",
"energy": -48.17457931,
"energy_per_atom": -6.02182241375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.17457931,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0041914,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:53.257000Z",
"spacegroup": 63
}
]
}