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{
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{
"id": "mp-1183147",
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{
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},
{
"id": "mp-1261855",
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"structure_string": "Al2 Fe1 Rh1\n1.0\n-8.315235 0.000000 -4.800803\n-8.247817 -0.686320 4.684031\n-5.197484 7.941327 -0.599301\nAl Fe Rh\n2 1 1\ndirect\n0.743052 0.000000 0.000000 Al\n0.256948 0.000000 0.000000 Al\n0.000000 0.000000 0.000000 Fe\n0.500000 0.000000 0.000000 Rh\n",
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"formula_full": "Al2 Fe1 Rh1",
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"updated_at": "2021-11-28T01:34:46.270000Z",
"spacegroup": 71
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{
"id": "mp-861953",
"created_at": "2022-09-04T14:46:18.260820Z",
"structure_string": "Al1 Fe1 Rh2\n1.0\n0.000000 3.010062 3.010062\n3.010062 0.000000 3.010062\n3.010062 3.010062 0.000000\nAl Fe Rh\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Fe\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
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"formula_full": "Al1 Fe1 Rh2",
"formula_reduced": "AlFeRh2",
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"updated_at": "2021-11-28T01:37:27.425000Z",
"spacegroup": 225
},
{
"id": "mp-1219827",
"created_at": "2022-09-04T14:43:07.467282Z",
"structure_string": "Pu4 Al4 Fe4\n1.0\n2.724415 -4.480361 0.000000\n2.724415 4.480361 0.000000\n0.000000 0.000000 8.545909\nPu Al Fe\n4 4 4\ndirect\n0.660993 0.339007 0.294333 Pu\n0.336534 0.663466 0.171132 Pu\n0.336534 0.663466 0.828868 Pu\n0.660993 0.339007 0.705667 Pu\n0.005624 0.994376 0.244495 Al\n0.005624 0.994376 0.755505 Al\n0.650223 0.838879 0.500000 Al\n0.161121 0.349777 0.500000 Al\n0.158100 0.841900 0.500000 Fe\n0.335404 0.154349 0.000000 Fe\n0.845651 0.664596 0.000000 Fe\n0.840966 0.159034 0.000000 Fe\n",
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],
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"formula_full": "Pu4 Al4 Fe4",
"formula_reduced": "PuAlFe",
"formula_anonymous": "ABC",
"energy": -101.69014134,
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},
{
"id": "mp-1095825",
"created_at": "2022-09-04T14:43:08.728752Z",
"structure_string": "Al2 Fe1 Pt1\n1.0\n-4.792805 4.980641 7.058638\n4.792805 -4.980641 7.058638\n4.792805 4.980641 -7.058638\nAl Fe Pt\n2 1 1\ndirect\n0.000000 0.255984 0.255984 Al\n0.000000 0.744016 0.744016 Al\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.500000 Pt\n",
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"elements": [
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],
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"density_atomic": 0.005934772713093008,
"volume": 673.9937978038138,
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"formula_full": "Al2 Fe1 Pt1",
"formula_reduced": "Al2FePt",
"formula_anonymous": "ABC2",
"energy": -14.57371801,
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"updated_at": "2021-11-28T01:36:08.160000Z",
"spacegroup": 71
},
{
"id": "mp-1191486",
"created_at": "2022-09-04T14:44:41.260815Z",
"structure_string": "Pr6 Al2 Fe2 S14\n1.0\n5.058573 -8.761705 0.000000\n5.058573 8.761705 0.000000\n0.000000 0.000000 5.994147\nPr Al Fe S\n6 2 2 14\ndirect\n0.768862 0.141202 0.243795 Pr\n0.372340 0.231138 0.243795 Pr\n0.858798 0.627660 0.243795 Pr\n0.231138 0.858798 0.743795 Pr\n0.627660 0.768862 0.743795 Pr\n0.141202 0.372340 0.743795 Pr\n0.666667 0.333333 0.663520 Al\n0.333333 0.666667 0.163520 Al\n0.000000 0.000000 0.023255 Fe\n0.000000 0.000000 0.523255 Fe\n0.857393 0.089239 0.786435 S\n0.231845 0.142607 0.786435 S\n0.910761 0.768155 0.786435 S\n0.142607 0.910761 0.286435 S\n0.768155 0.857393 0.286435 S\n0.089239 0.231845 0.286435 S\n0.901231 0.419613 0.517941 S\n0.518382 0.098769 0.517941 S\n0.580387 0.481618 0.517941 S\n0.098769 0.580387 0.017941 S\n0.481618 0.901231 0.017941 S\n0.419613 0.518382 0.017941 S\n0.666667 0.333333 0.033420 S\n0.333333 0.666667 0.533420 S\n",
"nsites": 24,
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"elements": [
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],
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"formula_full": "Pr6 Al2 Fe2 S14",
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"updated_at": "2021-11-28T01:36:42.434000Z",
"spacegroup": 173
},
{
"id": "mp-1219949",
"created_at": "2022-09-04T14:44:21.615616Z",
"structure_string": "Pr2 Al1 Fe16\n1.0\n4.856662 -4.278047 0.000000\n4.856662 4.278047 0.000000\n1.088295 0.000000 6.380005\nPr Al Fe\n2 1 16\ndirect\n0.657369 0.657369 0.657369 Pr\n0.344803 0.344803 0.344803 Pr\n0.095047 0.095047 0.095047 Al\n0.714993 0.284818 0.000506 Fe\n0.000506 0.714993 0.284818 Fe\n0.284818 0.000506 0.714993 Fe\n0.000506 0.284818 0.714993 Fe\n0.714993 0.000506 0.284818 Fe\n0.284818 0.714993 0.000506 Fe\n0.999906 0.999906 0.500476 Fe\n0.500476 0.999906 0.999906 Fe\n0.999906 0.500476 0.999906 Fe\n0.341371 0.341371 0.845135 Fe\n0.845135 0.341371 0.341371 Fe\n0.341371 0.845135 0.341371 Fe\n0.658690 0.658690 0.155484 Fe\n0.155484 0.658690 0.658690 Fe\n0.658690 0.155484 0.658690 Fe\n0.901119 0.901119 0.901119 Fe\n",
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"formula_full": "Pr2 Al1 Fe16",
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{
"id": "mp-1209798",
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"structure_string": "Pr2 Al20 Fe4\n1.0\n4.536622 -5.149086 0.000000\n4.536622 5.149086 0.000000\n0.000000 0.000000 9.126346\nPr Al Fe\n2 20 4\ndirect\n0.876200 0.123800 0.750000 Pr\n0.123800 0.876200 0.250000 Pr\n0.624860 0.375140 0.546716 Al\n0.375140 0.624860 0.453284 Al\n0.375140 0.624860 0.046716 Al\n0.624860 0.375140 0.953284 Al\n0.229325 0.229325 0.500000 Al\n0.770675 0.770675 0.500000 Al\n0.770675 0.770675 0.000000 Al\n0.229325 0.229325 0.000000 Al\n0.840286 0.159714 0.098038 Al\n0.159714 0.840286 0.901962 Al\n0.159714 0.840286 0.598038 Al\n0.840286 0.159714 0.401962 Al\n0.866403 0.586461 0.750000 Al\n0.133597 0.413539 0.250000 Al\n0.413539 0.133597 0.750000 Al\n0.586461 0.866403 0.250000 Al\n0.221511 0.480006 0.750000 Al\n0.778489 0.519994 0.250000 Al\n0.519994 0.778489 0.750000 Al\n0.480006 0.221511 0.250000 Al\n0.000000 0.500000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n",
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},
{
"id": "mp-1219887",
"created_at": "2022-09-04T14:44:12.892669Z",
"structure_string": "Pr1 Al6 Fe6\n1.0\n-2.510348 4.319859 4.368856\n2.510348 -4.319859 4.368856\n2.510348 4.319859 -4.368856\nPr Al Fe\n1 6 6\ndirect\n0.000000 0.000000 0.000000 Pr\n0.348432 0.348432 0.000000 Al\n0.651568 0.651568 0.000000 Al\n0.660881 0.000000 0.660881 Al\n0.339119 0.000000 0.339119 Al\n0.798554 0.298554 0.500000 Al\n0.201446 0.701446 0.500000 Al\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.240921 0.500000 0.740921 Fe\n0.759079 0.500000 0.259079 Fe\n",
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"formula_full": "Pr1 Al6 Fe6",
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"updated_at": "2021-11-28T01:36:34.177000Z",
"spacegroup": 71
},
{
"id": "mp-976187",
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"structure_string": "Pr1 Al8 Fe4\n1.0\n-4.394595 4.394595 2.519271\n4.394595 -4.394595 2.519271\n4.394595 4.394595 -2.519271\nPr Al Fe\n1 8 4\ndirect\n0.000000 0.000000 0.000000 Pr\n0.724653 0.500000 0.224653 Al\n0.500000 0.275347 0.775347 Al\n0.343264 0.000000 0.343264 Al\n0.000000 0.656736 0.656736 Al\n0.000000 0.343264 0.343264 Al\n0.656736 0.000000 0.656736 Al\n0.500000 0.724653 0.224653 Al\n0.275347 0.500000 0.775347 Al\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n",
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"formula_full": "Pr1 Al8 Fe4",
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"energy": -73.79825496,
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{
"id": "mp-1219956",
"created_at": "2022-09-04T14:46:23.022308Z",
"structure_string": "Pr4 Al1 Fe33\n1.0\n4.299642 4.872650 0.000000\n-4.299642 4.872650 0.000000\n0.000000 2.169059 12.843352\nPr Al Fe\n4 1 33\ndirect\n0.346704 0.346704 0.671933 Pr\n0.342049 0.342049 0.171631 Pr\n0.658037 0.658037 0.828483 Pr\n0.655929 0.655929 0.329748 Pr\n0.095211 0.095211 0.547653 Al\n0.713807 0.285589 0.500448 Fe\n0.712324 0.287713 0.999897 Fe\n0.288018 0.000410 0.855633 Fe\n0.286007 0.999831 0.357036 Fe\n0.000861 0.713965 0.642616 Fe\n0.000431 0.711730 0.144416 Fe\n0.713965 0.000861 0.642616 Fe\n0.711730 0.000431 0.144416 Fe\n0.000410 0.288018 0.855633 Fe\n0.999831 0.286007 0.357036 Fe\n0.287713 0.712324 0.999897 Fe\n0.285589 0.713807 0.500448 Fe\n0.000241 0.000241 0.750314 Fe\n0.999506 0.999506 0.249910 Fe\n0.000121 0.500076 0.500032 Fe\n0.999440 0.500037 0.000008 Fe\n0.500037 0.999440 0.000008 Fe\n0.500076 0.000121 0.500032 Fe\n0.659288 0.659288 0.576322 Fe\n0.659472 0.659472 0.077099 Fe\n0.658975 0.153804 0.829321 Fe\n0.657874 0.152224 0.329791 Fe\n0.153804 0.658975 0.829321 Fe\n0.152224 0.657874 0.329791 Fe\n0.340312 0.340312 0.923243 Fe\n0.340938 0.340938 0.423083 Fe\n0.342864 0.846018 0.670206 Fe\n0.342128 0.846468 0.170550 Fe\n0.846018 0.342864 0.670206 Fe\n0.846468 0.342128 0.170550 Fe\n0.096474 0.096474 0.048471 Fe\n0.903759 0.903759 0.952108 Fe\n0.901365 0.901365 0.450091 Fe\n",
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"formula_full": "Pr4 Al1 Fe33",
"formula_reduced": "Pr4AlFe33",
"formula_anonymous": "AB4C33",
"energy": -301.13680802,
"energy_per_atom": -7.924652842631579,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -301.13680802,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 75.8766949,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:34.979000Z",
"spacegroup": 8
}
]
}