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{
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{
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{
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{
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{
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"structure_string": "Li4 Dy4 F8\n1.0\n-3.223216 3.223216 6.432659\n3.223216 -3.223216 6.432659\n3.223216 3.223216 -6.432659\nLi Dy F\n4 4 8\ndirect\n0.375000 0.125000 0.250000 Li\n0.875000 0.125000 0.750000 Li\n0.875000 0.125000 0.250000 Li\n0.875000 0.625000 0.750000 Li\n0.875000 0.625000 0.250000 Dy\n0.375000 0.625000 0.750000 Dy\n0.375000 0.625000 0.250000 Dy\n0.375000 0.125000 0.750000 Dy\n0.192253 0.455590 0.263337 F\n0.192253 0.928916 0.736663 F\n0.205590 0.442253 0.763337 F\n0.557747 0.794410 0.236663 F\n0.678916 0.442253 0.236663 F\n0.557747 0.321084 0.763337 F\n0.544410 0.807747 0.736663 F\n0.071084 0.807747 0.263337 F\n",
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{
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"structure_string": "Sr1 Gd1 Co1 O4\n1.0\n-1.890634 1.890634 6.069564\n1.890634 -1.890634 6.069564\n1.890634 1.890634 -6.069564\nSr Gd Co O\n1 1 1 4\ndirect\n0.643040 0.643040 0.000000 Sr\n0.362730 0.362730 0.000000 Gd\n0.004969 0.004969 0.000000 Co\n0.841112 0.841112 0.000000 O\n0.171691 0.171691 0.000000 O\n0.988229 0.488229 0.500000 O\n0.488229 0.988229 0.500000 O\n",
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{
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"structure_string": "Sn8 S2 F12\n1.0\n4.340859 -6.284732 0.000000\n4.340859 6.284732 0.000000\n0.000000 0.000000 8.895499\nSn S F\n8 2 12\ndirect\n0.679988 0.320012 0.852960 Sn\n0.320012 0.679988 0.352960 Sn\n0.812615 0.642319 0.332090 Sn\n0.357681 0.187385 0.332090 Sn\n0.849489 0.150511 0.440999 Sn\n0.187385 0.357681 0.832090 Sn\n0.642319 0.812615 0.832090 Sn\n0.150511 0.849489 0.940999 Sn\n0.663400 0.336600 0.562009 S\n0.336600 0.663400 0.062009 S\n0.918328 0.732605 0.103210 F\n0.267395 0.081672 0.103210 F\n0.851031 0.148969 0.887434 F\n0.081672 0.267395 0.603210 F\n0.732605 0.918328 0.603210 F\n0.148969 0.851031 0.387434 F\n0.006019 0.491666 0.325304 F\n0.616212 0.383788 0.216128 F\n0.508334 0.993981 0.325304 F\n0.993981 0.508334 0.825304 F\n0.383788 0.616212 0.716128 F\n0.491666 0.006019 0.825304 F\n",
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{
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{
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"structure_string": "Tm6 Fe4 Si6\n1.0\n2.025874 -5.191414 0.000000\n2.025874 5.191414 0.000000\n0.000000 0.000000 13.446103\nTm Fe Si\n6 4 6\ndirect\n0.637489 0.362511 0.250000 Tm\n0.362511 0.637489 0.750000 Tm\n0.920967 0.079033 0.112395 Tm\n0.079033 0.920967 0.887605 Tm\n0.079033 0.920967 0.612395 Tm\n0.920967 0.079033 0.387605 Tm\n0.785677 0.214323 0.580968 Fe\n0.214323 0.785677 0.419032 Fe\n0.214323 0.785677 0.080968 Fe\n0.785677 0.214323 0.919032 Fe\n0.327486 0.672514 0.250000 Si\n0.672514 0.327486 0.750000 Si\n0.623930 0.376070 0.039641 Si\n0.376070 0.623930 0.960359 Si\n0.376070 0.623930 0.539641 Si\n0.623930 0.376070 0.460359 Si\n",
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{
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"structure_string": "Sm4 Te8 O22\n1.0\n2.628440 6.331684 0.000000\n-2.628440 6.331684 0.000000\n0.000000 4.205112 16.024791\nSm Te O\n4 8 22\ndirect\n0.131312 0.632077 0.037630 Sm\n0.367923 0.868688 0.462370 Sm\n0.868688 0.367923 0.962370 Sm\n0.632077 0.131312 0.537630 Sm\n0.913454 0.350079 0.624859 Te\n0.649921 0.086546 0.875141 Te\n0.086546 0.649921 0.375141 Te\n0.350079 0.913454 0.124859 Te\n0.101229 0.660326 0.698310 Te\n0.339674 0.898771 0.801690 Te\n0.898771 0.339674 0.301690 Te\n0.660326 0.101229 0.198310 Te\n0.349937 0.650063 0.750000 O\n0.650063 0.349937 0.250000 O\n0.683773 0.457712 0.545968 O\n0.542288 0.316227 0.954032 O\n0.316227 0.542288 0.454032 O\n0.457712 0.683773 0.045968 O\n0.698316 0.597115 0.831604 O\n0.402885 0.301684 0.668396 O\n0.301684 0.402885 0.168396 O\n0.597115 0.698316 0.331604 O\n0.818582 0.688909 0.626508 O\n0.311091 0.181418 0.873492 O\n0.893867 0.058654 0.098458 O\n0.941346 0.106133 0.401542 O\n0.106133 0.941346 0.901542 O\n0.058654 0.893867 0.598458 O\n0.750629 0.832676 0.446700 O\n0.167324 0.249371 0.053300 O\n0.249371 0.167324 0.553300 O\n0.832676 0.750629 0.946700 O\n0.688909 0.818582 0.126508 O\n0.181418 0.311091 0.373492 O\n",
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{
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"created_at": "2022-09-04T14:47:59.337016Z",
"structure_string": "Si2 Ni6 B1\n1.0\n3.054827 -5.291115 0.000000\n3.054827 5.291115 0.000000\n0.000000 0.000000 2.859341\nSi Ni B\n2 6 1\ndirect\n0.333333 0.666667 0.000000 Si\n0.666667 0.333333 0.000000 Si\n0.755313 0.755313 0.000000 Ni\n0.000000 0.244687 0.000000 Ni\n0.389436 0.389436 0.500000 Ni\n0.000000 0.610564 0.500000 Ni\n0.244687 0.000000 0.000000 Ni\n0.610564 0.000000 0.500000 Ni\n0.000000 0.000000 0.500000 B\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Si",
"Ni",
"B"
],
"chemical_system": "B-Ni-Si",
"density": 7.529756372534496,
"density_atomic": 0.09736721339006046,
"volume": 92.43357888805255,
"volume_molar": 6.18497803349352,
"formula_full": "Si2 Ni6 B1",
"formula_reduced": "Si2Ni6B",
"formula_anonymous": "AB2C6",
"energy": -56.37906252,
"energy_per_atom": -6.26434028,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -56.52106252,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0070417,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:28.656000Z",
"spacegroup": 189
},
{
"id": "mp-557373",
"created_at": "2022-09-04T14:47:59.361325Z",
"structure_string": "Cu2 W1 S4\n1.0\n-2.728510 2.728510 5.307984\n2.728510 -2.728510 5.307984\n2.728510 2.728510 -5.307984\nCu W S\n2 1 4\ndirect\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 W\n0.885330 0.359845 0.000000 S\n0.359845 0.885330 0.000000 S\n0.114670 0.114670 0.474515 S\n0.640155 0.640155 0.525485 S\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Cu",
"W",
"S"
],
"chemical_system": "Cu-S-W",
"density": 4.6138431051316555,
"density_atomic": 0.044285070864865925,
"volume": 158.06681265928674,
"volume_molar": 13.598579933125352,
"formula_full": "Cu2 W1 S4",
"formula_reduced": "Cu2WS4",
"formula_anonymous": "AB2C4",
"energy": -42.90258341,
"energy_per_atom": -6.128940487142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.89058341,
"band_gap": 1.3590999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.72e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:30.250000Z",
"spacegroup": 121
}
]
}