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{
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{
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{
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"structure_string": "Cr4 S8\n1.0\n0.000000 4.779781 4.779781\n4.779781 0.000000 4.779781\n4.779781 4.779781 0.000000\nCr S\n4 8\ndirect\n0.625000 0.625000 0.625000 Cr\n0.625000 0.625000 0.125000 Cr\n0.625000 0.125000 0.625000 Cr\n0.125000 0.625000 0.625000 Cr\n0.871234 0.871234 0.386297 S\n0.871234 0.871234 0.871234 S\n0.863703 0.378766 0.378766 S\n0.378766 0.378766 0.863703 S\n0.378766 0.378766 0.378766 S\n0.386297 0.871234 0.871234 S\n0.871234 0.386297 0.871234 S\n0.378766 0.863703 0.378766 S\n",
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{
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{
"id": "mp-1519411",
"created_at": "2022-09-04T14:44:01.002519Z",
"structure_string": "Ca1 Eu1 Ti4 O12\n1.0\n0.000000 3.872978 3.882485\n0.000000 -3.872978 3.882485\n7.779004 0.000000 0.000000\nCa Eu Ti O\n1 1 4 12\ndirect\n0.493162 0.493162 0.500000 Ca\n0.005881 0.005881 -0.000000 Eu\n0.502537 0.997772 0.747642 Ti\n0.502537 0.997772 0.252358 Ti\n0.997772 0.502537 0.252358 Ti\n0.997772 0.502537 0.747642 Ti\n0.773930 0.226530 0.759775 O\n0.226530 0.773930 0.759775 O\n0.226530 0.773930 0.240225 O\n0.773930 0.226530 0.240225 O\n0.723700 0.723700 0.724627 O\n0.264094 0.264094 0.769662 O\n0.264094 0.264094 0.230338 O\n0.723700 0.723700 0.275373 O\n0.526659 0.981692 -0.000000 O\n0.485965 0.030513 0.500000 O\n0.981692 0.526659 -0.000000 O\n0.030513 0.485965 0.500000 O\n",
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"formula_full": "Ca1 Eu1 Ti4 O12",
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"spacegroup": 38
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{
"id": "mp-862892",
"created_at": "2022-09-04T14:44:01.057951Z",
"structure_string": "Pm1 Cd1 Hg2\n1.0\n0.000000 3.663085 3.663085\n3.663085 0.000000 3.663085\n3.663085 3.663085 0.000000\nPm Cd Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Pm\n0.500000 0.500000 0.500000 Cd\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
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{
"id": "mp-1016552",
"created_at": "2022-09-04T14:44:01.579955Z",
"structure_string": "Ba2 Mg12 Nb2\n1.0\n5.277446 0.000000 0.000000\n0.000000 6.719770 0.000000\n0.000000 0.000000 11.518723\nBa Mg Nb\n2 12 2\ndirect\n0.000000 0.500000 0.340414 Ba\n0.000000 0.000000 0.840414 Ba\n0.000000 0.275682 0.088405 Mg\n0.000000 0.724318 0.088405 Mg\n0.000000 0.500000 0.830005 Mg\n0.500000 0.272628 0.922076 Mg\n0.500000 0.727372 0.922076 Mg\n0.500000 0.500000 0.660996 Mg\n0.000000 0.775682 0.588405 Mg\n0.000000 0.224318 0.588405 Mg\n0.000000 0.000000 0.330005 Mg\n0.500000 0.772628 0.422076 Mg\n0.500000 0.227372 0.422076 Mg\n0.500000 0.000000 0.160996 Mg\n0.500000 0.500000 0.147623 Nb\n0.500000 0.000000 0.647623 Nb\n",
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{
"id": "mp-1044723",
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"structure_string": "Ca2 Pr2 Cr4 O12\n1.0\n5.436355 0.000000 0.000000\n0.000000 5.503895 0.000000\n0.000000 0.000000 7.704764\nCa Pr Cr O\n2 2 4 12\ndirect\n0.489787 0.207548 0.000000 Ca\n0.989787 0.792452 0.500000 Ca\n0.009718 0.709208 0.000000 Pr\n0.509718 0.290792 0.500000 Pr\n0.000303 0.248461 0.750703 Cr\n0.000303 0.248461 0.249297 Cr\n0.500303 0.751539 0.250703 Cr\n0.500303 0.751539 0.749297 Cr\n0.078193 0.228495 0.500000 O\n0.214824 0.964699 0.791836 O\n0.214824 0.964699 0.208164 O\n0.287411 0.462596 0.206434 O\n0.287411 0.462596 0.793566 O\n0.417223 0.730205 0.500000 O\n0.578193 0.771505 0.000000 O\n0.714824 0.035301 0.708164 O\n0.714824 0.035301 0.291836 O\n0.787411 0.537404 0.706434 O\n0.787411 0.537404 0.293566 O\n0.917223 0.269795 0.000000 O\n",
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{
"id": "mp-775738",
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"structure_string": "Na10 Ni4 P4 C4 O28\n1.0\n6.627267 0.000000 0.000000\n0.000000 10.250692 0.000000\n0.000000 5.083334 9.119497\nNa Ni P C O\n10 4 4 4 28\ndirect\n0.486223 0.738723 0.995973 Na\n0.013777 0.738723 0.995973 Na\n0.986223 0.261277 0.004027 Na\n0.513777 0.261277 0.004027 Na\n0.750000 0.083980 0.814670 Na\n0.250000 0.916020 0.185330 Na\n0.005536 0.744996 0.510296 Na\n0.494464 0.744996 0.510296 Na\n0.994464 0.255004 0.489704 Na\n0.505536 0.255004 0.489704 Na\n0.750000 0.646962 0.817563 Ni\n0.250000 0.353038 0.182437 Ni\n0.750000 0.650540 0.314847 Ni\n0.250000 0.349460 0.685153 Ni\n0.250000 0.578620 0.815937 P\n0.750000 0.421380 0.184063 P\n0.250000 0.579802 0.317555 P\n0.750000 0.420198 0.682445 P\n0.250000 0.069281 0.862326 C\n0.250000 0.071960 0.349309 C\n0.750000 0.930719 0.137674 C\n0.750000 0.928040 0.650691 C\n0.750000 0.861476 0.794701 O\n0.061609 0.673433 0.805979 O\n0.438391 0.673433 0.805979 O\n0.750000 0.572189 0.039026 O\n0.250000 0.549197 0.183850 O\n0.750000 0.450803 0.816150 O\n0.250000 0.427811 0.960974 O\n0.938391 0.326567 0.194021 O\n0.561609 0.326567 0.194021 O\n0.250000 0.163107 0.913758 O\n0.250000 0.160133 0.405470 O\n0.250000 0.138524 0.205299 O\n0.750000 0.072020 0.050603 O\n0.750000 0.069923 0.577471 O\n0.250000 0.927980 0.949397 O\n0.250000 0.930077 0.422529 O\n0.750000 0.871792 0.279360 O\n0.750000 0.836893 0.086242 O\n0.750000 0.839867 0.594530 O\n0.063587 0.678773 0.304295 O\n0.436413 0.678773 0.304295 O\n0.750000 0.571835 0.538780 O\n0.250000 0.548224 0.682257 O\n0.750000 0.451776 0.317743 O\n0.250000 0.428165 0.461220 O\n0.563587 0.321227 0.695705 O\n0.936413 0.321227 0.695705 O\n0.250000 0.128208 0.720640 O\n",
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"formula_full": "Na10 Ni4 P4 C4 O28",
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{
"id": "mp-28525",
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"structure_string": "Mn15 Br6 O20\n1.0\n0.000000 6.671680 6.671680\n6.671680 0.000000 6.671680\n6.671680 6.671680 0.000000\nMn Br O\n15 6 20\ndirect\n0.000000 0.350103 0.000000 Mn\n0.250000 0.250000 0.250000 Mn\n0.750000 0.750000 0.750000 Mn\n0.350103 0.649897 0.000000 Mn\n0.000000 0.000000 0.649897 Mn\n0.000000 0.000000 0.350103 Mn\n0.649897 0.350103 0.000000 Mn\n0.649897 0.000000 0.350103 Mn\n0.000000 0.649897 0.000000 Mn\n0.350103 0.000000 0.649897 Mn\n0.649897 0.000000 0.000000 Mn\n0.000000 0.649897 0.350103 Mn\n0.000000 0.350103 0.649897 Mn\n0.350103 0.000000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.299620 0.299620 0.700380 Br\n0.299620 0.700380 0.700380 Br\n0.700380 0.299620 0.700380 Br\n0.299620 0.700380 0.299620 Br\n0.700380 0.299620 0.299620 Br\n0.700380 0.700380 0.299620 Br\n0.900324 0.900324 0.299028 O\n0.900324 0.299028 0.900324 O\n0.902129 0.902129 0.597871 O\n0.402129 0.402129 0.097871 O\n0.097871 0.097871 0.402129 O\n0.597871 0.597871 0.902129 O\n0.597871 0.902129 0.902129 O\n0.402129 0.097871 0.402129 O\n0.097871 0.402129 0.097871 O\n0.902129 0.597871 0.597871 O\n0.402129 0.097871 0.097871 O\n0.597871 0.902129 0.597871 O\n0.902129 0.597871 0.902129 O\n0.097871 0.402129 0.402129 O\n0.099676 0.099676 0.099676 O\n0.900324 0.900324 0.900324 O\n0.299028 0.900324 0.900324 O\n0.700972 0.099676 0.099676 O\n0.099676 0.700972 0.099676 O\n0.099676 0.099676 0.700972 O\n",
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"formula_anonymous": "A6B15C20",
"energy": -321.15756303,
"energy_per_atom": -7.8331112934146345,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -279.19356303,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 59.0025771,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:07.598000Z",
"spacegroup": 225
},
{
"id": "mp-1197660",
"created_at": "2022-09-04T14:44:00.371346Z",
"structure_string": "Hf12 Mn12 Ge24\n1.0\n8.076995 0.000000 0.000000\n0.000000 9.207311 0.000000\n0.000000 0.000000 10.082719\nHf Mn Ge\n12 12 24\ndirect\n0.242122 0.828076 0.453491 Hf\n0.242122 0.171924 0.546509 Hf\n0.757878 0.328076 0.046509 Hf\n0.757878 0.671924 0.953491 Hf\n0.757878 0.171924 0.546509 Hf\n0.757878 0.828076 0.453491 Hf\n0.242122 0.671924 0.953491 Hf\n0.242122 0.328076 0.046509 Hf\n0.000000 0.834720 0.179450 Hf\n0.000000 0.165280 0.820550 Hf\n0.000000 0.334720 0.320550 Hf\n0.000000 0.665280 0.679450 Hf\n0.249920 0.589944 0.250965 Mn\n0.249920 0.410056 0.749035 Mn\n0.750080 0.089944 0.249035 Mn\n0.750080 0.910056 0.750965 Mn\n0.750080 0.410056 0.749035 Mn\n0.750080 0.589944 0.250965 Mn\n0.249920 0.910056 0.750965 Mn\n0.249920 0.089944 0.249035 Mn\n0.246290 0.500000 0.500000 Mn\n0.753710 0.000000 0.000000 Mn\n0.753710 0.500000 0.500000 Mn\n0.246290 0.000000 0.000000 Mn\n0.342876 0.839056 0.183529 Ge\n0.342876 0.160944 0.816471 Ge\n0.657124 0.339056 0.316471 Ge\n0.657124 0.660944 0.683529 Ge\n0.657124 0.160944 0.816471 Ge\n0.657124 0.839056 0.183529 Ge\n0.342876 0.660944 0.683529 Ge\n0.342876 0.339056 0.316471 Ge\n0.500000 0.548451 0.121456 Ge\n0.500000 0.451549 0.878544 Ge\n0.500000 0.048451 0.378544 Ge\n0.500000 0.951549 0.621456 Ge\n0.000000 0.540332 0.121237 Ge\n0.000000 0.459668 0.878763 Ge\n0.000000 0.040332 0.378763 Ge\n0.000000 0.959668 0.621237 Ge\n0.500000 0.629625 0.402875 Ge\n0.500000 0.370375 0.597125 Ge\n0.500000 0.129625 0.097125 Ge\n0.500000 0.870375 0.902875 Ge\n0.000000 0.630076 0.397772 Ge\n0.000000 0.369924 0.602228 Ge\n0.000000 0.130076 0.102228 Ge\n0.000000 0.869924 0.897772 Ge\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Hf",
"Mn",
"Ge"
],
"chemical_system": "Ge-Hf-Mn",
"density": 10.064091670126675,
"density_atomic": 0.06401488162734008,
"volume": 749.8256464712372,
"volume_molar": 9.407407476057891,
"formula_full": "Hf12 Mn12 Ge24",
"formula_reduced": "HfMnGe2",
"formula_anonymous": "ABC2",
"energy": -362.72590729,
"energy_per_atom": -7.5567897352083335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -362.72590729,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.154448,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:06.907000Z",
"spacegroup": 55
}
]
}