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{
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{
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"structure_string": "Pr15 Cl36\n1.0\n4.092712 -7.088784 0.000000\n4.092712 7.088784 0.000000\n0.000000 0.000000 23.352093\nPr Cl\n15 36\ndirect\n0.333333 0.666667 0.787376 Pr\n0.333333 0.666667 0.956296 Pr\n0.333333 0.666667 0.127237 Pr\n0.333333 0.666667 0.294957 Pr\n0.333333 0.666667 0.461964 Pr\n0.000000 0.000000 0.351510 Pr\n0.333333 0.666667 0.622895 Pr\n0.000000 0.000000 0.500000 Pr\n0.000000 0.000000 0.648490 Pr\n0.666667 0.333333 0.872763 Pr\n0.666667 0.333333 0.043704 Pr\n0.666667 0.333333 0.212624 Pr\n0.666667 0.333333 0.377105 Pr\n0.666667 0.333333 0.538036 Pr\n0.666667 0.333333 0.705043 Pr\n0.302743 0.902013 0.871722 Cl\n0.303077 0.898505 0.042453 Cl\n0.313621 0.911174 0.213277 Cl\n0.306513 0.920568 0.377665 Cl\n0.303786 0.925289 0.540517 Cl\n0.286858 0.917108 0.702395 Cl\n0.097987 0.400730 0.871722 Cl\n0.101495 0.404572 0.042453 Cl\n0.088826 0.402448 0.213277 Cl\n0.079432 0.385945 0.377665 Cl\n0.074711 0.378497 0.540517 Cl\n0.082892 0.369750 0.702395 Cl\n0.402448 0.313621 0.786723 Cl\n0.404572 0.303077 0.957547 Cl\n0.400730 0.302743 0.128278 Cl\n0.369750 0.286858 0.297605 Cl\n0.378497 0.303786 0.459483 Cl\n0.385945 0.306513 0.622335 Cl\n0.599270 0.697257 0.871722 Cl\n0.595428 0.696923 0.042453 Cl\n0.597552 0.686379 0.213277 Cl\n0.614055 0.693487 0.377665 Cl\n0.621503 0.696214 0.540517 Cl\n0.630250 0.713142 0.702395 Cl\n0.911174 0.597552 0.786723 Cl\n0.898505 0.595428 0.957547 Cl\n0.902013 0.599270 0.128278 Cl\n0.917108 0.630250 0.297605 Cl\n0.925289 0.621503 0.459483 Cl\n0.920568 0.614055 0.622335 Cl\n0.686379 0.088826 0.786723 Cl\n0.696923 0.101495 0.957547 Cl\n0.697257 0.097987 0.128278 Cl\n0.713142 0.082892 0.297605 Cl\n0.696214 0.074711 0.459483 Cl\n0.693487 0.079432 0.622335 Cl\n",
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{
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"structure_string": "Yb1 Al1 Ag2\n1.0\n0.000000 3.418578 3.418578\n3.418578 0.000000 3.418578\n3.418578 3.418578 0.000000\nYb Al Ag\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.500000 Al\n0.750000 0.750000 0.750000 Ag\n0.250000 0.250000 0.250000 Ag\n",
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"updated_at": "2021-11-28T01:38:17.601000Z",
"spacegroup": 225
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{
"id": "mp-1093918",
"created_at": "2022-09-04T14:47:55.810112Z",
"structure_string": "Al2 Cu1 Pd1\n1.0\n-4.780587 5.118924 7.235220\n4.780587 -5.118924 7.235220\n4.780587 5.118924 -7.235220\nAl Cu Pd\n2 1 1\ndirect\n0.000000 0.253353 0.253353 Al\n0.000000 0.746647 0.746647 Al\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.500000 Pd\n",
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"formula_full": "Al2 Cu1 Pd1",
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{
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"structure_string": "Th1 Al2\n1.0\n2.207115 -3.822835 0.000000\n2.207115 3.822835 0.000000\n0.000000 0.000000 4.170177\nTh Al\n1 2\ndirect\n0.000000 0.000000 0.000000 Th\n0.333333 0.666667 0.500000 Al\n0.666667 0.333333 0.500000 Al\n",
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{
"id": "mp-1097071",
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"structure_string": "Li1 Y2 Co1\n1.0\n-5.536245 6.067488 8.660098\n5.536245 -6.067488 8.660098\n5.536245 6.067488 -8.660098\nLi Y Co\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.300602 0.300602 Y\n0.000000 0.699398 0.699398 Y\n0.000000 0.500000 0.500000 Co\n",
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{
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{
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"structure_string": "Sm8 C12\n1.0\n-4.238695 4.238695 4.238695\n4.238695 -4.238695 4.238695\n4.238695 4.238695 -4.238695\nSm C\n8 12\ndirect\n0.102718 0.500000 0.000000 Sm\n0.000000 0.102718 0.500000 Sm\n0.397282 0.397282 0.397282 Sm\n0.602718 0.500000 0.000000 Sm\n0.500000 0.000000 0.102718 Sm\n0.000000 0.602718 0.500000 Sm\n0.500000 0.000000 0.602718 Sm\n0.897282 0.897282 0.897282 Sm\n0.046385 0.796385 0.250000 C\n0.796385 0.250000 0.046385 C\n0.203615 0.953615 0.250000 C\n0.546385 0.750000 0.296385 C\n0.296385 0.546385 0.750000 C\n0.953615 0.250000 0.203615 C\n0.453615 0.703615 0.750000 C\n0.250000 0.203615 0.953615 C\n0.250000 0.046385 0.796385 C\n0.750000 0.453615 0.703615 C\n0.703615 0.750000 0.453615 C\n0.750000 0.296385 0.546385 C\n",
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{
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{
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"structure_string": "Li6 V1 Fe5 O12\n1.0\n2.481909 4.348659 0.178223\n-2.484246 4.350180 -0.169256\n0.640491 0.008220 10.061454\nLi V Fe O\n6 1 5 12\ndirect\n0.293794 0.039357 0.238697 Li\n0.953176 0.713282 0.241371 Li\n0.380597 0.621177 0.757319 Li\n0.616159 0.382490 0.245290 Li\n0.710922 0.950810 0.757547 Li\n0.045407 0.289343 0.759465 Li\n0.991003 0.014527 0.000150 V\n0.500608 0.500973 0.500342 Fe\n0.670743 0.657992 0.999982 Fe\n0.339238 0.327925 0.000169 Fe\n0.832154 0.831712 0.499969 Fe\n0.167302 0.168011 0.499491 Fe\n0.133454 0.844014 0.606722 O\n0.293421 0.708065 0.115270 O\n0.554557 0.778477 0.388794 O\n0.199577 0.488579 0.391371 O\n0.973699 0.346031 0.120791 O\n0.653536 0.028389 0.118131 O\n0.344490 0.975762 0.881720 O\n0.026839 0.654984 0.884901 O\n0.778423 0.554118 0.611435 O\n0.487300 0.198321 0.608392 O\n0.709210 0.291802 0.879283 O\n0.844397 0.133855 0.393400 O\n",
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{
"id": "mp-1206482",
"created_at": "2022-09-04T14:47:46.998650Z",
"structure_string": "Ce2 Al4 Ni2\n1.0\n2.074307 -5.111084 0.000000\n2.074307 5.111084 0.000000\n0.000000 0.000000 6.869756\nCe Al Ni\n2 4 2\ndirect\n0.562071 0.437929 0.250000 Ce\n0.437929 0.562071 0.750000 Ce\n0.844355 0.155645 0.054154 Al\n0.155645 0.844355 0.945846 Al\n0.155645 0.844355 0.554154 Al\n0.844355 0.155645 0.445846 Al\n0.285550 0.714450 0.250000 Ni\n0.714450 0.285550 0.750000 Ni\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Ce",
"Al",
"Ni"
],
"chemical_system": "Al-Ce-Ni",
"density": 5.7630384679912945,
"density_atomic": 0.05492026545923635,
"volume": 145.66571980497557,
"volume_molar": 10.965243357153533,
"formula_full": "Ce2 Al4 Ni2",
"formula_reduced": "CeAl2Ni",
"formula_anonymous": "ABC2",
"energy": -42.59681584,
"energy_per_atom": -5.32460198,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.59681584,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.2522301,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:19.327000Z",
"spacegroup": 63
},
{
"id": "mp-1208300",
"created_at": "2022-09-04T14:47:41.665006Z",
"structure_string": "Tb4 P4 Pd4\n1.0\n4.040265 0.000000 0.000000\n0.000000 6.960987 0.000000\n0.000000 0.000000 7.761713\nTb P Pd\n4 4 4\ndirect\n0.250000 0.528313 0.188174 Tb\n0.750000 0.471687 0.811826 Tb\n0.750000 0.971687 0.688174 Tb\n0.250000 0.028313 0.311826 Tb\n0.250000 0.752971 0.878425 P\n0.750000 0.247029 0.121575 P\n0.750000 0.747029 0.378425 P\n0.250000 0.252971 0.621575 P\n0.250000 0.650242 0.561292 Pd\n0.750000 0.349758 0.438708 Pd\n0.750000 0.849758 0.061292 Pd\n0.250000 0.150241 0.938708 Pd\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Tb",
"P",
"Pd"
],
"chemical_system": "P-Pd-Tb",
"density": 9.016344524787534,
"density_atomic": 0.05497218406319668,
"volume": 218.29221822812528,
"volume_molar": 10.954887208186733,
"formula_full": "Tb4 P4 Pd4",
"formula_reduced": "TbPPd",
"formula_anonymous": "ABC",
"energy": -76.08527472,
"energy_per_atom": -6.34043956,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.08527472,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.82e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:15.722000Z",
"spacegroup": 62
}
]
}