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{
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{
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{
"id": "mp-865105",
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"structure_string": "Dy4 Co6 Ge10\n1.0\n5.899806 5.522372 0.000000\n-5.899806 5.522372 0.000000\n0.000000 2.792327 4.991558\nDy Co Ge\n4 6 10\ndirect\n0.408172 0.127755 0.732912 Dy\n0.872245 0.591828 0.767088 Dy\n0.127755 0.408172 0.232912 Dy\n0.591828 0.872245 0.267088 Dy\n0.002959 0.997041 0.750000 Co\n0.997041 0.002959 0.250000 Co\n0.262243 0.543447 0.620253 Co\n0.543447 0.262243 0.120253 Co\n0.737757 0.456553 0.379747 Co\n0.456553 0.737757 0.879747 Co\n0.509494 0.490506 0.750000 Ge\n0.490506 0.509494 0.250000 Ge\n0.773506 0.226494 0.750000 Ge\n0.226494 0.773506 0.250000 Ge\n0.078874 0.261877 0.826915 Ge\n0.738123 0.921126 0.673085 Ge\n0.786785 0.213215 0.250000 Ge\n0.213215 0.786785 0.750000 Ge\n0.261877 0.078874 0.326915 Ge\n0.921126 0.738123 0.173085 Ge\n",
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{
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"structure_string": "Tm3 Ga8 Rh3\n1.0\n-2.091556 4.954976 6.092108\n2.091556 -4.954976 6.092108\n2.091556 4.954976 -6.092108\nTm Ga Rh\n3 8 3\ndirect\n0.500000 0.500000 0.000000 Tm\n0.171495 0.171495 0.000000 Tm\n0.828505 0.828505 0.000000 Tm\n0.088136 0.374310 0.713826 Ga\n0.911864 0.625690 0.286174 Ga\n0.660484 0.374310 0.286174 Ga\n0.339516 0.625690 0.713826 Ga\n0.791780 0.164292 0.627488 Ga\n0.208220 0.835708 0.372512 Ga\n0.536803 0.164292 0.372512 Ga\n0.463197 0.835708 0.627488 Ga\n0.000000 0.500000 0.500000 Rh\n0.786833 0.000000 0.786833 Rh\n0.213167 0.000000 0.213167 Rh\n",
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{
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"structure_string": "Yb2 Ti12 Cu9 O36\n1.0\n-3.720514 -3.720514 3.720514\n0.000000 -7.427489 -7.427489\n7.427489 0.000000 7.427489\nYb Ti Cu O\n2 12 9 36\ndirect\n0.001202 0.000000 0.000000 Yb\n0.665465 0.666667 0.333333 Yb\n0.169861 0.655969 0.826279 Ti\n0.833333 0.333333 0.166667 Ti\n0.496806 0.010698 0.507054 Ti\n0.833333 0.333333 0.666667 Ti\n0.492479 0.000000 0.000000 Ti\n0.174188 0.666667 0.333333 Ti\n0.169861 0.170311 0.344031 Ti\n0.833333 0.833333 0.666667 Ti\n0.496806 0.496356 0.989302 Ti\n0.496806 0.492946 0.503644 Ti\n0.169861 0.173721 0.829689 Ti\n0.833333 0.833333 0.166667 Ti\n0.671794 0.670557 0.835193 Cu\n0.333333 0.333333 0.166667 Cu\n0.994873 0.996110 0.498140 Cu\n0.994873 0.501860 0.497970 Cu\n0.671794 0.164807 0.835363 Cu\n0.333333 0.833333 0.166667 Cu\n0.671794 0.164637 0.329443 Cu\n0.333333 0.833333 0.666667 Cu\n0.994873 0.502030 0.003890 Cu\n0.242220 0.063662 0.621276 O\n0.917155 0.741230 0.957922 O\n0.580585 0.406032 0.290874 O\n0.347726 0.522878 0.174315 O\n0.003371 0.183185 0.501858 O\n0.683984 0.857502 0.841659 O\n0.982683 0.809165 0.491674 O\n0.663295 0.483481 0.831476 O\n0.318941 0.143789 0.159018 O\n0.086081 0.260634 0.042460 O\n0.749512 0.925437 0.375411 O\n0.424447 0.603005 0.712057 O\n0.424447 0.287943 0.890947 O\n0.086081 0.957540 0.218175 O\n0.749512 0.624589 0.550026 O\n0.663295 0.168524 0.652006 O\n0.318941 0.840982 0.984772 O\n0.982683 0.508326 0.317490 O\n0.683984 0.158341 0.015843 O\n0.347726 0.825685 0.348561 O\n0.003371 0.498142 0.681328 O\n0.917155 0.042078 0.783307 O\n0.580585 0.709126 0.115159 O\n0.242220 0.378724 0.442386 O\n0.003371 0.318672 0.816815 O\n0.683984 0.984157 0.142498 O\n0.347726 0.651439 0.477122 O\n0.580585 0.884841 0.593968 O\n0.242220 0.557614 0.936338 O\n0.917155 0.216693 0.258770 O\n0.749512 0.449974 0.074563 O\n0.424447 0.109053 0.396995 O\n0.086081 0.781825 0.739366 O\n0.318941 0.015228 0.856211 O\n0.982683 0.682510 0.190835 O\n0.663295 0.347994 0.516519 O\n",
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{
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{
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"is_magnetic": false,
"total_magnetization": 0.0008478,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.643000Z",
"spacegroup": 115
},
{
"id": "mp-30717",
"created_at": "2022-09-04T14:41:06.994280Z",
"structure_string": "K2 Hg4\n1.0\n-2.649394 4.117988 4.720714\n2.649394 -4.117988 4.720714\n2.649394 4.117988 -4.720714\nK Hg\n2 4\ndirect\n0.700862 0.950862 0.750000 K\n0.299138 0.049138 0.250000 K\n0.282874 0.336990 0.945883 Hg\n0.717126 0.663010 0.054117 Hg\n0.891107 0.336990 0.554117 Hg\n0.108893 0.663010 0.445883 Hg\n",
"nsites": 6,
"nelements": 2,
"elements": [
"K",
"Hg"
],
"chemical_system": "Hg-K",
"density": 7.097527233874118,
"density_atomic": 0.029124061802565018,
"volume": 206.0152200154845,
"volume_molar": 20.67754422726028,
"formula_full": "K2 Hg4",
"formula_reduced": "KHg2",
"formula_anonymous": "AB2",
"energy": -5.12057237,
"energy_per_atom": -0.8534287283333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -5.12057237,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.1e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:14.746000Z",
"spacegroup": 74
},
{
"id": "mp-11257",
"created_at": "2022-09-04T14:41:06.997115Z",
"structure_string": "Sm1 Au1\n1.0\n3.679330 0.000000 0.000000\n0.000000 3.679330 0.000000\n0.000000 0.000000 3.679330\nSm Au\n1 1\ndirect\n0.500000 0.500000 0.500000 Sm\n0.000000 0.000000 0.000000 Au\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Sm",
"Au"
],
"chemical_system": "Au-Sm",
"density": 11.579261956794369,
"density_atomic": 0.04015353367615629,
"volume": 49.80881673155524,
"volume_molar": 14.997785272323439,
"formula_full": "Sm1 Au1",
"formula_reduced": "SmAu",
"formula_anonymous": "AB",
"energy": -9.57034932,
"energy_per_atom": -4.78517466,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.57034932,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0023876,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:15.514000Z",
"spacegroup": 221
}
]
}