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{
"id": "mp-1039784",
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"structure_string": "Hf1 Mg30 Si1 O32\n1.0\n8.617609 0.000000 0.000000\n0.000000 8.617609 0.000000\n0.000000 0.000000 8.642077\nHf Mg Si O\n1 30 1 32\ndirect\n0.500000 0.500000 0.000000 Hf\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.245680 0.245680 0.000000 Mg\n0.245680 0.754320 0.000000 Mg\n0.754320 0.245680 0.000000 Mg\n0.754320 0.754320 0.000000 Mg\n0.249481 0.249481 0.500000 Mg\n0.249481 0.750519 0.500000 Mg\n0.750519 0.249481 0.500000 Mg\n0.750519 0.750519 0.500000 Mg\n0.000000 0.250716 0.252113 Mg\n0.000000 0.749284 0.252113 Mg\n0.500000 0.246476 0.254807 Mg\n0.500000 0.753524 0.254807 Mg\n0.000000 0.250716 0.747887 Mg\n0.000000 0.749284 0.747887 Mg\n0.500000 0.246476 0.745193 Mg\n0.500000 0.753524 0.745193 Mg\n0.250716 0.000000 0.252113 Mg\n0.246476 0.500000 0.254807 Mg\n0.749284 0.000000 0.252113 Mg\n0.753524 0.500000 0.254807 Mg\n0.250716 0.000000 0.747887 Mg\n0.246476 0.500000 0.745193 Mg\n0.749284 0.000000 0.747887 Mg\n0.753524 0.500000 0.745193 Mg\n0.000000 0.000000 0.000000 Si\n0.000000 0.000000 0.259837 O\n0.000000 0.500000 0.250454 O\n0.500000 0.000000 0.250454 O\n0.500000 0.500000 0.257156 O\n0.000000 0.000000 0.740163 O\n0.000000 0.500000 0.749546 O\n0.500000 0.000000 0.749546 O\n0.500000 0.500000 0.742844 O\n0.249828 0.249828 0.248382 O\n0.249828 0.750172 0.248382 O\n0.750172 0.249828 0.248382 O\n0.750172 0.750172 0.248382 O\n0.249828 0.249828 0.751618 O\n0.249828 0.750172 0.751618 O\n0.750172 0.249828 0.751618 O\n0.750172 0.750172 0.751618 O\n0.000000 0.260967 0.000000 O\n0.000000 0.739033 0.000000 O\n0.500000 0.248993 0.000000 O\n0.500000 0.751007 0.000000 O\n0.000000 0.250993 0.500000 O\n0.000000 0.749007 0.500000 O\n0.500000 0.249256 0.500000 O\n0.500000 0.750744 0.500000 O\n0.260967 0.000000 0.000000 O\n0.248993 0.500000 0.000000 O\n0.739033 0.000000 0.000000 O\n0.751007 0.500000 0.000000 O\n0.250993 0.000000 0.500000 O\n0.249256 0.500000 0.500000 O\n0.749007 0.000000 0.500000 O\n0.750744 0.500000 0.500000 O\n",
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{
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"spacegroup": 225
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{
"id": "mp-752736",
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"structure_string": "Ca12 Mn4 O16\n1.0\n-4.752133 2.371596 -2.371596\n0.000000 -4.767563 -4.767563\n-4.752133 -9.498569 4.731006\nCa Mn O\n12 4 16\ndirect\n0.250000 0.625000 0.750000 Ca\n0.750000 0.375000 0.250000 Ca\n0.250000 0.125000 0.750000 Ca\n0.750000 0.875000 0.250000 Ca\n0.750000 0.375000 0.750000 Ca\n0.250000 0.125000 0.250000 Ca\n0.750000 0.875000 0.750000 Ca\n0.250000 0.625000 0.250000 Ca\n0.000000 0.500000 0.500000 Ca\n0.500000 0.250000 0.000000 Ca\n0.000000 0.000000 0.500000 Ca\n0.500000 0.750000 0.000000 Ca\n0.000000 0.500000 0.000000 Mn\n0.500000 0.250000 0.500000 Mn\n0.500000 0.750000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.629331 0.561778 0.876444 O\n0.129331 0.311778 0.376444 O\n0.629331 0.061778 0.876444 O\n0.129331 0.811778 0.376444 O\n0.870669 0.688222 0.623556 O\n0.370669 0.438222 0.123556 O\n0.870669 0.188222 0.623556 O\n0.370669 0.938222 0.123556 O\n0.121525 0.310763 0.878475 O\n0.621525 0.060763 0.378475 O\n0.121525 0.810763 0.878475 O\n0.621525 0.560763 0.378475 O\n0.378475 0.439237 0.621525 O\n0.878475 0.189237 0.121525 O\n0.378475 0.939237 0.621525 O\n0.878475 0.689237 0.121525 O\n",
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"formula_full": "Ca12 Mn4 O16",
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{
"id": "mp-2096",
"created_at": "2022-09-04T14:47:28.760373Z",
"structure_string": "Yb4 Mg8\n1.0\n3.124921 -5.412523 0.000000\n3.124921 5.412523 0.000000\n0.000000 0.000000 9.974020\nYb Mg\n4 8\ndirect\n0.333333 0.666667 0.938502 Yb\n0.666667 0.333333 0.438502 Yb\n0.666667 0.333333 0.061498 Yb\n0.333333 0.666667 0.561498 Yb\n0.831198 0.662397 0.750000 Mg\n0.168802 0.831198 0.250000 Mg\n0.662397 0.831198 0.250000 Mg\n0.337603 0.168802 0.750000 Mg\n0.000000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.168802 0.337603 0.250000 Mg\n0.831198 0.168802 0.750000 Mg\n",
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"elements": [
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"volume": 337.3952995090759,
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"formula_full": "Yb4 Mg8",
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"formula_anonymous": "AB2",
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{
"id": "mp-1096148",
"created_at": "2022-09-04T14:47:28.760524Z",
"structure_string": "Ba2 Zn1 Hg1\n1.0\n-6.820881 6.854115 9.634875\n6.820881 -6.854115 9.634875\n6.820881 6.854115 -9.634875\nBa Zn Hg\n2 1 1\ndirect\n0.251619 0.000000 0.251619 Ba\n0.748381 0.000000 0.748381 Ba\n0.000000 0.000000 0.000000 Zn\n0.500000 0.000000 0.500000 Hg\n",
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{
"id": "mp-1019521",
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"structure_string": "Ba12 Mg4 Ge4 N16\n1.0\n6.297235 0.000000 0.000000\n0.000000 10.254363 0.000000\n0.000000 0.000000 10.702427\nBa Mg Ge N\n12 4 4 16\ndirect\n0.114503 0.589740 0.344417 Ba\n0.385497 0.589740 0.655583 Ba\n0.114503 0.910260 0.155583 Ba\n0.385497 0.910260 0.844417 Ba\n0.885497 0.410260 0.655583 Ba\n0.614503 0.410260 0.344417 Ba\n0.885497 0.089740 0.844417 Ba\n0.614503 0.089740 0.155583 Ba\n0.750000 0.091145 0.500000 Ba\n0.750000 0.408855 0.000000 Ba\n0.250000 0.908855 0.500000 Ba\n0.250000 0.591145 0.000000 Ba\n0.661872 0.750000 0.250000 Mg\n0.838128 0.750000 0.750000 Mg\n0.338128 0.250000 0.750000 Mg\n0.161872 0.250000 0.250000 Mg\n0.750000 0.767268 0.500000 Ge\n0.750000 0.732732 0.000000 Ge\n0.250000 0.232732 0.500000 Ge\n0.250000 0.267268 0.000000 Ge\n0.527241 0.667061 0.416393 N\n0.972759 0.667061 0.583607 N\n0.527241 0.832939 0.083607 N\n0.972759 0.832939 0.916393 N\n0.472759 0.332939 0.583607 N\n0.027241 0.332939 0.416393 N\n0.472759 0.167061 0.916393 N\n0.027241 0.167061 0.083607 N\n0.868238 0.633283 0.135272 N\n0.631762 0.633283 0.864728 N\n0.868238 0.866717 0.364728 N\n0.631762 0.866717 0.635272 N\n0.131762 0.366717 0.864728 N\n0.368238 0.366717 0.135272 N\n0.131762 0.133284 0.635272 N\n0.368238 0.133284 0.364728 N\n",
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{
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"structure_string": "La2 Fe2 Si2\n1.0\n4.101390 0.000000 0.000000\n0.000000 4.101390 0.000000\n0.000000 0.000000 7.179822\nLa Fe Si\n2 2 2\ndirect\n0.500000 0.000000 0.691685 La\n0.000000 0.500000 0.308315 La\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Fe\n0.500000 0.000000 0.154907 Si\n0.000000 0.500000 0.845093 Si\n",
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{
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"structure_string": "Al1 Tl1 S2 O8\n1.0\n-2.463844 -4.267503 0.000000\n-2.463844 4.267503 0.000000\n0.000000 0.000000 -8.497449\nAl Tl S O\n1 1 2 8\ndirect\n0.000000 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 Tl\n0.666667 0.333333 0.803323 S\n0.333333 0.666667 0.196677 S\n0.881516 0.226625 0.861723 O\n0.345109 0.118484 0.861723 O\n0.654891 0.773375 0.138277 O\n0.773375 0.654891 0.861723 O\n0.226625 0.881516 0.138277 O\n0.118484 0.345109 0.138277 O\n0.666667 0.333333 0.631252 O\n0.333333 0.666667 0.368748 O\n",
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{
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{
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"updated_at": "2021-11-28T01:38:09.990000Z",
"spacegroup": 227
},
{
"id": "mp-1187687",
"created_at": "2022-09-04T14:47:28.770714Z",
"structure_string": "Yb1 Eu1 Pt2\n1.0\n0.000000 3.521102 3.521102\n3.521102 0.000000 3.521102\n3.521102 3.521102 0.000000\nYb Eu Pt\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.500000 Eu\n0.250000 0.250000 0.250000 Pt\n0.750000 0.750000 0.750000 Pt\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Yb",
"Eu",
"Pt"
],
"chemical_system": "Eu-Pt-Yb",
"density": 13.601718632898727,
"density_atomic": 0.04581357447637086,
"volume": 87.31036697568902,
"volume_molar": 13.14488299337137,
"formula_full": "Yb1 Eu1 Pt2",
"formula_reduced": "YbEuPt2",
"formula_anonymous": "ABC2",
"energy": -27.87954473,
"energy_per_atom": -6.9698861825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.87954473,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.8755868,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:08.820000Z",
"spacegroup": 225
},
{
"id": "mp-1232298",
"created_at": "2022-09-04T14:47:28.776437Z",
"structure_string": "Pr4 Mg4 S12\n1.0\n7.455458 0.000000 -3.311237\n0.000000 11.448985 0.000000\n-1.972798 0.000000 7.529750\nPr Mg S\n4 4 12\ndirect\n0.037370 0.000000 0.255348 Pr\n0.962630 0.000000 0.744652 Pr\n0.537370 0.500000 0.255348 Pr\n0.462630 0.500000 0.744652 Pr\n0.000000 0.340762 0.000000 Mg\n0.000000 0.659238 0.000000 Mg\n0.500000 0.840762 0.000000 Mg\n0.500000 0.159238 0.000000 Mg\n0.219530 0.155044 0.139362 S\n0.780470 0.844956 0.860638 S\n0.780470 0.155044 0.860638 S\n0.219530 0.844956 0.139362 S\n0.719530 0.655044 0.139362 S\n0.280470 0.344956 0.860638 S\n0.280470 0.655044 0.860638 S\n0.719530 0.344956 0.139362 S\n0.294367 0.000000 0.718595 S\n0.705633 0.000000 0.281405 S\n0.794367 0.500000 0.718595 S\n0.205633 0.500000 0.281405 S\n",
"nsites": 20,
"nelements": 3,
"elements": [
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"Mg",
"S"
],
"chemical_system": "Mg-Pr-S",
"density": 3.057257539341618,
"density_atomic": 0.03521556321677845,
"volume": 567.9307150899408,
"volume_molar": 17.1007935409954,
"formula_full": "Pr4 Mg4 S12",
"formula_reduced": "PrMgS3",
"formula_anonymous": "ABC3",
"energy": -105.63358013,
"energy_per_atom": -5.2816790065,
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"total_magnetization": 3.9999365,
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"updated_at": "2021-11-28T01:38:08.822000Z",
"spacegroup": 12
}
]
}