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{
"id": "mp-997023",
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{
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{
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{
"id": "mp-863654",
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"structure_string": "Pm2 Cd1 Si1\n1.0\n0.000000 3.709114 3.709114\n3.709114 0.000000 3.709114\n3.709114 3.709114 0.000000\nPm Cd Si\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Pm\n0.750000 0.750000 0.750000 Pm\n0.500000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Si\n",
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{
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"structure_string": "Ca8 B16 H64\n1.0\n7.444327 0.000000 0.000000\n0.000000 8.254214 0.000000\n0.000000 0.000000 12.854445\nCa B H\n8 16 64\ndirect\n0.144998 0.373489 0.626108 Ca\n0.644998 0.626511 0.873892 Ca\n0.855002 0.126511 0.126108 Ca\n0.355002 0.873489 0.373892 Ca\n0.855002 0.626511 0.373892 Ca\n0.355002 0.373489 0.126108 Ca\n0.144998 0.873489 0.873892 Ca\n0.644998 0.126511 0.626108 Ca\n0.671255 0.832265 0.510649 B\n0.171255 0.167735 0.989351 B\n0.328745 0.667735 0.010649 B\n0.828745 0.332265 0.489351 B\n0.328745 0.167735 0.489351 B\n0.016470 0.414066 0.221070 B\n0.516470 0.585934 0.278930 B\n0.828745 0.832265 0.010649 B\n0.671255 0.332265 0.989351 B\n0.171255 0.667735 0.510649 B\n0.983530 0.085934 0.721070 B\n0.483530 0.914066 0.778930 B\n0.983530 0.585934 0.778930 B\n0.483530 0.414066 0.721070 B\n0.016470 0.914066 0.278930 B\n0.516470 0.085934 0.221070 B\n0.140791 0.344828 0.265060 H\n0.640791 0.655172 0.234940 H\n0.859209 0.155172 0.765060 H\n0.359209 0.844828 0.734940 H\n0.859209 0.655172 0.734940 H\n0.359209 0.344828 0.765060 H\n0.140791 0.844828 0.234940 H\n0.640791 0.155172 0.265060 H\n0.033169 0.561155 0.229272 H\n0.533169 0.438845 0.270728 H\n0.966831 0.938845 0.729272 H\n0.466831 0.061155 0.770728 H\n0.966831 0.438845 0.770728 H\n0.466831 0.561155 0.729272 H\n0.033169 0.061155 0.270728 H\n0.533169 0.938845 0.229272 H\n0.874663 0.365620 0.258491 H\n0.374663 0.634380 0.241509 H\n0.125337 0.134380 0.758491 H\n0.625337 0.865620 0.741509 H\n0.125337 0.634380 0.741509 H\n0.625337 0.365620 0.758491 H\n0.874663 0.865620 0.241509 H\n0.374663 0.134380 0.258491 H\n0.691650 0.687425 0.527672 H\n0.191650 0.312575 0.972328 H\n0.308350 0.812575 0.027672 H\n0.808350 0.187425 0.472328 H\n0.308350 0.312575 0.472328 H\n0.808350 0.687425 0.027672 H\n0.691650 0.187425 0.972328 H\n0.191650 0.812575 0.527672 H\n0.015741 0.389991 0.126855 H\n0.515741 0.610009 0.373145 H\n0.984259 0.110009 0.626855 H\n0.484259 0.889991 0.873145 H\n0.984259 0.610009 0.873145 H\n0.484259 0.389991 0.626855 H\n0.015741 0.889991 0.373145 H\n0.515741 0.110009 0.126855 H\n0.523310 0.868316 0.545596 H\n0.023310 0.131684 0.954404 H\n0.476690 0.631684 0.045596 H\n0.976690 0.368316 0.454404 H\n0.476690 0.131684 0.454404 H\n0.976690 0.868316 0.045596 H\n0.523310 0.368316 0.954404 H\n0.023310 0.631684 0.545596 H\n0.678154 0.865377 0.417087 H\n0.178154 0.134623 0.082913 H\n0.321846 0.634623 0.917087 H\n0.821846 0.365377 0.582913 H\n0.321846 0.134623 0.582913 H\n0.821846 0.865377 0.917087 H\n0.678154 0.365377 0.082913 H\n0.178154 0.634623 0.417087 H\n0.793546 0.906044 0.552487 H\n0.293546 0.093956 0.947513 H\n0.206454 0.593956 0.052487 H\n0.706454 0.406044 0.447513 H\n0.206454 0.093956 0.447513 H\n0.706454 0.906044 0.052487 H\n0.793546 0.406044 0.947513 H\n0.293546 0.593956 0.552487 H\n",
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{
"id": "mp-1105999",
"created_at": "2022-09-04T14:45:10.286915Z",
"structure_string": "K4 Ru2 Cl10 O2\n1.0\n-3.663074 3.663074 8.638073\n3.663074 -3.663074 8.638073\n3.663074 3.663074 -8.638073\nK Ru Cl O\n4 2 10 2\ndirect\n0.000000 0.500000 0.500000 K\n0.500000 0.000000 0.500000 K\n0.750000 0.250000 0.500000 K\n0.250000 0.750000 0.500000 K\n0.895787 0.895787 0.000000 Ru\n0.104213 0.104213 0.000000 Ru\n0.760459 0.760459 0.000000 Cl\n0.239541 0.239541 0.000000 Cl\n0.119283 0.119283 0.462598 Cl\n0.656685 0.656685 0.537402 Cl\n0.119283 0.656685 0.000000 Cl\n0.656685 0.119283 0.000000 Cl\n0.880717 0.880717 0.537402 Cl\n0.343315 0.343315 0.462598 Cl\n0.880717 0.343315 0.000000 Cl\n0.343315 0.880717 0.000000 Cl\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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{
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{
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"id": "mp-17567",
"created_at": "2022-09-04T14:44:31.140779Z",
"structure_string": "Ce4 Zn6 Ge12\n1.0\n2.998676 -12.169324 0.000000\n2.998676 12.169324 0.000000\n0.000000 0.000000 5.994537\nCe Zn Ge\n4 6 12\ndirect\n0.106565 0.893435 0.750000 Ce\n0.893435 0.106565 0.250000 Ce\n0.605685 0.394315 0.250000 Ce\n0.394315 0.605685 0.750000 Ce\n0.768987 0.768987 0.000000 Zn\n0.660513 0.339487 0.750000 Zn\n0.768987 0.768987 0.500000 Zn\n0.231013 0.231013 0.000000 Zn\n0.339487 0.660513 0.250000 Zn\n0.231013 0.231013 0.500000 Zn\n0.983589 0.583787 0.033879 Ge\n0.016411 0.416213 0.533879 Ge\n0.416213 0.016411 0.033879 Ge\n0.583787 0.983589 0.533879 Ge\n0.016411 0.416213 0.966121 Ge\n0.983589 0.583787 0.466121 Ge\n0.583787 0.983589 0.966121 Ge\n0.442559 0.557441 0.250000 Ge\n0.927782 0.072218 0.750000 Ge\n0.072218 0.927782 0.250000 Ge\n0.557441 0.442559 0.750000 Ge\n0.416213 0.016411 0.466121 Ge\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ce",
"Zn",
"Ge"
],
"chemical_system": "Ce-Ge-Zn",
"density": 6.925237201197312,
"density_atomic": 0.050285299622220364,
"volume": 437.50360771994906,
"volume_molar": 11.975946857715254,
"formula_full": "Ce4 Zn6 Ge12",
"formula_reduced": "Ce2(ZnGe2)3",
"formula_anonymous": "A2B3C6",
"energy": -95.38954036,
"energy_per_atom": -4.335888198181818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -95.38954036,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0115635,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:47.504000Z",
"spacegroup": 63
},
{
"id": "mp-510050",
"created_at": "2022-09-04T14:39:10.570980Z",
"structure_string": "Dy2 In16 Pt7\n1.0\n6.186366 -10.219697 0.000000\n6.186366 10.219697 0.000000\n0.000000 0.000000 4.436494\nDy In Pt\n2 16 7\ndirect\n0.171335 0.171335 0.500000 Dy\n0.828665 0.828665 0.500000 Dy\n0.367936 0.367936 0.000000 In\n0.632064 0.632064 0.000000 In\n0.482908 0.257239 0.500000 In\n0.517092 0.742761 0.500000 In\n0.257239 0.482908 0.500000 In\n0.742761 0.517092 0.500000 In\n0.586567 0.141069 0.000000 In\n0.413433 0.858931 0.000000 In\n0.141069 0.586567 0.000000 In\n0.858931 0.413433 0.000000 In\n0.712730 0.038737 0.500000 In\n0.287270 0.961263 0.500000 In\n0.038737 0.712730 0.500000 In\n0.961263 0.287270 0.500000 In\n0.073025 0.926975 0.000000 In\n0.926975 0.073025 0.000000 In\n0.500000 0.500000 0.500000 Pt\n0.724028 0.275972 0.500000 Pt\n0.275972 0.724028 0.500000 Pt\n0.330658 0.116299 0.000000 Pt\n0.669342 0.883701 0.000000 Pt\n0.116299 0.330658 0.000000 Pt\n0.883701 0.669342 0.000000 Pt\n",
"nsites": 25,
"nelements": 3,
"elements": [
"Dy",
"In",
"Pt"
],
"chemical_system": "Dy-In-Pt",
"density": 10.44225425913142,
"density_atomic": 0.044565264087412335,
"volume": 560.9750219579954,
"volume_molar": 13.513082180300557,
"formula_full": "Dy2 In16 Pt7",
"formula_reduced": "Dy2In16Pt7",
"formula_anonymous": "A2B7C16",
"energy": -108.39286711,
"energy_per_atom": -4.3357146844,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -108.39286711,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0133304,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.474000Z",
"spacegroup": 65
}
]
}