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{
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{
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{
"id": "mp-1196622",
"created_at": "2022-09-04T14:39:08.829596Z",
"structure_string": "Yb8 C8 O32\n1.0\n9.797494 0.000000 0.000000\n0.000000 9.797494 0.000000\n0.000000 0.000000 7.836730\nYb C O\n8 8 32\ndirect\n0.743051 0.256949 0.000000 Yb\n0.743051 0.743051 0.000000 Yb\n0.256949 0.256949 0.000000 Yb\n0.256949 0.743051 0.000000 Yb\n0.756949 0.243051 0.500000 Yb\n0.756949 0.756949 0.500000 Yb\n0.243051 0.243051 0.500000 Yb\n0.243051 0.756949 0.500000 Yb\n0.748102 0.000000 0.169965 C\n0.251898 0.000000 0.169965 C\n0.500000 0.248102 0.669965 C\n0.500000 0.751898 0.669965 C\n0.751898 0.500000 0.330035 C\n0.248102 0.500000 0.330035 C\n0.000000 0.251898 0.830035 C\n0.000000 0.748102 0.830035 C\n0.500000 0.272683 0.043867 O\n0.500000 0.727317 0.043867 O\n0.772683 0.000000 0.543867 O\n0.227317 0.000000 0.543867 O\n0.000000 0.227317 0.456133 O\n0.000000 0.772683 0.456133 O\n0.727317 0.500000 0.956133 O\n0.272683 0.500000 0.956133 O\n0.736803 0.000000 0.006173 O\n0.263197 0.000000 0.006173 O\n0.500000 0.236803 0.506173 O\n0.500000 0.763197 0.506173 O\n0.763197 0.500000 0.493827 O\n0.236803 0.500000 0.493827 O\n0.000000 0.263197 0.993827 O\n0.000000 0.736803 0.993827 O\n0.746353 0.385206 0.249013 O\n0.746353 0.614794 0.249013 O\n0.253647 0.385206 0.249013 O\n0.253647 0.614794 0.249013 O\n0.885206 0.246353 0.749013 O\n0.885206 0.753647 0.749013 O\n0.114794 0.246353 0.749013 O\n0.114794 0.753647 0.749013 O\n0.753647 0.114794 0.250987 O\n0.753647 0.885206 0.250987 O\n0.246353 0.114794 0.250987 O\n0.246353 0.885206 0.250987 O\n0.614794 0.253647 0.750987 O\n0.614794 0.746353 0.750987 O\n0.385206 0.253647 0.750987 O\n0.385206 0.746353 0.750987 O\n",
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},
{
"id": "mp-1022631",
"created_at": "2022-09-04T14:39:08.840225Z",
"structure_string": "Y2 Mg12 B2\n1.0\n4.750320 0.000000 0.000000\n0.000000 6.324750 0.000000\n0.000000 0.000000 11.486434\nY Mg B\n2 12 2\ndirect\n0.000000 0.500000 0.306461 Y\n0.000000 0.000000 0.806461 Y\n0.000000 0.742972 0.075674 Mg\n0.000000 0.257028 0.075674 Mg\n0.000000 0.000000 0.334917 Mg\n0.500000 0.246202 0.421722 Mg\n0.500000 0.753798 0.421722 Mg\n0.500000 0.000000 0.173323 Mg\n0.000000 0.242972 0.575674 Mg\n0.000000 0.757028 0.575674 Mg\n0.000000 0.500000 0.834917 Mg\n0.500000 0.746202 0.921722 Mg\n0.500000 0.253798 0.921722 Mg\n0.500000 0.500000 0.673323 Mg\n0.500000 0.500000 0.190506 B\n0.500000 0.000000 0.690506 B\n",
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"density": 2.362990679836664,
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"volume": 345.1051589706263,
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},
{
"id": "mp-1174372",
"created_at": "2022-09-04T14:39:08.841181Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n1.456635 4.914181 0.000000\n-1.456635 4.914181 0.000000\n0.000000 1.630595 17.548374\nLi Mn Co O\n8 2 4 14\ndirect\n0.289262 0.289262 0.924203 Li\n0.850816 0.850816 0.785504 Li\n0.432397 0.432397 0.635170 Li\n0.992564 0.992564 0.496358 Li\n0.577297 0.577297 0.359728 Li\n0.147971 0.147971 0.221114 Li\n0.710871 0.710871 0.078058 Li\n0.279046 0.279046 0.427719 Li\n0.999533 0.999533 0.000753 Mn\n0.144122 0.144122 0.712259 Mn\n0.569891 0.569891 0.855891 Co\n0.710697 0.710697 0.557275 Co\n0.859865 0.859865 0.292800 Co\n0.433127 0.433127 0.148548 Co\n0.374901 0.374901 0.034980 O\n0.932695 0.932695 0.901470 O\n0.515613 0.515613 0.742566 O\n0.084925 0.084925 0.611489 O\n0.636454 0.636454 0.468379 O\n0.231101 0.231101 0.318301 O\n0.800273 0.800273 0.187568 O\n0.207669 0.207669 0.814806 O\n0.767653 0.767653 0.681577 O\n0.343541 0.343541 0.537433 O\n0.923209 0.923209 0.380524 O\n0.493831 0.493831 0.252219 O\n0.065261 0.065261 0.102614 O\n0.625417 0.625417 0.970693 O\n",
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"formula_full": "Li8 Mn2 Co4 O14",
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{
"id": "mp-1080205",
"created_at": "2022-09-04T14:39:08.841387Z",
"structure_string": "K4 Mn4 O8\n1.0\n-3.207382 3.207382 5.362380\n3.207382 -3.207382 5.362380\n3.207382 3.207382 -5.362380\nK Mn O\n4 4 8\ndirect\n0.375000 0.125000 0.250000 K\n0.875000 0.125000 0.750000 K\n0.875000 0.625000 0.750000 K\n0.875000 0.125000 0.250000 K\n0.375000 0.625000 0.750000 Mn\n0.375000 0.125000 0.750000 Mn\n0.375000 0.625000 0.250000 Mn\n0.875000 0.625000 0.250000 Mn\n0.188196 0.379654 0.808542 O\n0.620346 0.428888 0.808542 O\n0.620346 0.811804 0.191458 O\n0.571112 0.379654 0.191458 O\n0.129654 0.821112 0.691458 O\n0.561804 0.870346 0.691458 O\n0.178888 0.870346 0.308542 O\n0.129654 0.438196 0.308542 O\n",
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"formula_full": "K4 Mn4 O8",
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{
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{
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{
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"structure_string": "K1 Rb1 In4 Au8\n1.0\n-4.561598 4.561598 4.140246\n4.561598 -4.561598 4.140246\n4.561598 4.561598 -4.140246\nK Rb In Au\n1 1 4 8\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.000000 Rb\n0.891203 0.391203 0.782406 In\n0.608797 0.108797 0.217594 In\n0.108797 0.891203 0.500000 In\n0.391203 0.608797 0.500000 In\n0.569764 0.067346 0.805441 Au\n0.261905 0.764322 0.194559 Au\n0.764322 0.569764 0.502418 Au\n0.067346 0.261905 0.497582 Au\n0.932654 0.430236 0.194559 Au\n0.235678 0.738095 0.805441 Au\n0.738095 0.932654 0.502418 Au\n0.430236 0.235678 0.497582 Au\n",
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{
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{
"id": "mp-1407214",
"created_at": "2022-09-04T14:39:08.885230Z",
"structure_string": "Mg2 V4 S8\n1.0\n-3.548791 3.548791 5.327108\n3.548791 -3.548791 5.327108\n3.548791 3.548791 -5.327108\nMg V S\n2 4 8\ndirect\n0.500000 0.500000 0.000000 Mg\n0.250000 0.750000 0.500000 Mg\n0.875000 0.125000 0.250000 V\n0.375000 0.125000 0.250000 V\n0.875000 0.625000 0.750000 V\n0.875000 0.125000 0.750000 V\n0.658559 0.894619 0.763940 S\n0.105381 0.869321 0.763940 S\n0.105381 0.341441 0.236060 S\n0.091441 0.355381 0.736060 S\n0.619321 0.355381 0.263940 S\n0.644619 0.380679 0.736060 S\n0.130679 0.894619 0.236060 S\n0.644619 0.908559 0.263940 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Mg",
"V",
"S"
],
"chemical_system": "Mg-S-V",
"density": 3.1489502234999316,
"density_atomic": 0.05216938254217909,
"volume": 268.3566359766854,
"volume_molar": 11.543438826654855,
"formula_full": "Mg2 V4 S8",
"formula_reduced": "Mg(VS2)2",
"formula_anonymous": "AB2C4",
"energy": -90.44465224,
"energy_per_atom": -6.460332302857142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.42065224,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0186985,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.737000Z",
"spacegroup": 141
},
{
"id": "mp-677611",
"created_at": "2022-09-04T14:39:05.822181Z",
"structure_string": "Tl2 Ag2 As4 Pb2 S10\n1.0\n8.099882 0.000000 0.000000\n3.404295 7.482222 0.000000\n2.315271 3.268421 8.372890\nTl Ag As Pb S\n2 2 4 2 10\ndirect\n0.695872 0.853830 0.864232 Tl\n0.304128 0.146170 0.135768 Tl\n0.890253 0.244012 0.912744 Ag\n0.109747 0.755988 0.087256 Ag\n0.889317 0.954551 0.372885 As\n0.550715 0.383363 0.191519 As\n0.449285 0.616637 0.808481 As\n0.110683 0.045449 0.627115 As\n0.751363 0.540540 0.407252 Pb\n0.248637 0.459460 0.592748 Pb\n0.816601 0.434703 0.091709 S\n0.869125 0.691581 0.589478 S\n0.787801 0.919720 0.183233 S\n0.631895 0.177874 0.450979 S\n0.378147 0.651115 0.247384 S\n0.621853 0.348885 0.752616 S\n0.368105 0.822126 0.549021 S\n0.212199 0.080280 0.816767 S\n0.130875 0.308419 0.410522 S\n0.183399 0.565297 0.908291 S\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Tl",
"Ag",
"As",
"Pb",
"S"
],
"chemical_system": "Ag-As-Pb-S-Tl",
"density": 5.429670583627168,
"density_atomic": 0.03941352953206628,
"volume": 507.4399638258301,
"volume_molar": 15.279374447042283,
"formula_full": "Tl2 Ag2 As4 Pb2 S10",
"formula_reduced": "TlAgAs2PbS5",
"formula_anonymous": "ABCD2E5",
"energy": -88.07146653000001,
"energy_per_atom": -4.4035733265,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.04146653000001,
"band_gap": 1.5879999999999996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0046417,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.727000Z",
"spacegroup": 2
}
]
}