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{
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},
{
"id": "mp-1099115",
"created_at": "2022-09-04T14:41:29.101567Z",
"structure_string": "Cs1 Ce1 Mg14\n1.0\n3.151681 -6.034344 0.000000\n3.151681 6.034344 0.000000\n0.000000 0.000000 10.862501\nCs Ce Mg\n1 1 14\ndirect\n0.329185 0.670815 0.500000 Cs\n0.836516 0.163484 0.500000 Ce\n0.827800 0.172200 0.000000 Mg\n0.330818 0.669182 0.000000 Mg\n0.333880 0.167449 0.500000 Mg\n0.336095 0.169367 0.000000 Mg\n0.832551 0.666120 0.500000 Mg\n0.830633 0.663905 0.000000 Mg\n0.166491 0.322177 0.230088 Mg\n0.166491 0.322177 0.769912 Mg\n0.677823 0.833509 0.230088 Mg\n0.677823 0.833509 0.769912 Mg\n0.667959 0.332041 0.252262 Mg\n0.667959 0.332041 0.747738 Mg\n0.158992 0.841008 0.235254 Mg\n0.158992 0.841008 0.764746 Mg\n",
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"formula_full": "Cs1 Ce1 Mg14",
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{
"id": "mp-976357",
"created_at": "2022-09-04T14:41:29.107723Z",
"structure_string": "Lu3 Sn1\n1.0\n-2.284820 2.284820 5.123693\n2.284820 -2.284820 5.123693\n2.284820 2.284820 -5.123693\nLu Sn\n3 1\ndirect\n0.750000 0.250000 0.500000 Lu\n0.250000 0.750000 0.500000 Lu\n0.500000 0.500000 0.000000 Lu\n0.000000 0.000000 0.000000 Sn\n",
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"formula_full": "Lu3 Sn1",
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{
"id": "mp-776477",
"created_at": "2022-09-04T14:41:28.727453Z",
"structure_string": "Li6 Mn3 V3 P6 O24 F6\n1.0\n5.238439 0.000000 0.000000\n1.746099 10.204286 0.000000\n1.128360 1.890451 10.292538\nLi Mn V P O F\n6 3 3 6 24 6\ndirect\n0.661435 0.749407 0.565315 Li\n0.338565 0.250593 0.434685 Li\n0.997995 0.578236 0.765819 Li\n0.331900 0.085928 0.898062 Li\n0.002005 0.421764 0.234181 Li\n0.668100 0.914072 0.101938 Li\n0.165012 0.833001 0.334758 Mn\n0.000000 0.500000 0.500000 Mn\n0.834988 0.166999 0.665242 Mn\n0.662613 0.832057 0.834577 V\n0.500000 0.500000 0.000000 V\n0.337387 0.167943 0.165423 V\n0.479308 0.460166 0.697441 P\n0.520692 0.539834 0.302559 P\n0.148774 0.795486 0.034713 P\n0.177736 0.870940 0.634333 P\n0.822264 0.129060 0.365667 P\n0.851226 0.204514 0.965287 P\n0.403353 0.806682 0.721619 O\n0.643462 0.510310 0.168097 O\n0.547797 0.309890 0.697911 O\n0.452203 0.690110 0.302089 O\n0.596647 0.193318 0.278381 O\n0.611084 0.131439 0.012958 O\n0.255281 0.527077 0.607590 O\n0.283429 0.464508 0.346070 O\n0.356538 0.489690 0.831903 O\n0.215791 0.645019 0.036234 O\n0.302465 0.839984 0.499607 O\n0.938269 0.797030 0.681472 O\n0.388916 0.868561 0.987042 O\n0.027272 0.827138 0.169398 O\n0.112055 0.021462 0.633456 O\n0.972728 0.172862 0.830602 O\n0.061731 0.202970 0.318528 O\n0.077132 0.142194 0.052575 O\n0.716571 0.535492 0.653930 O\n0.744719 0.472923 0.392410 O\n0.887945 0.978538 0.366544 O\n0.784209 0.354981 0.963766 O\n0.697535 0.160016 0.500393 O\n0.922868 0.857806 0.947425 O\n0.591763 0.026397 0.772576 F\n0.408237 0.973603 0.227424 F\n0.267644 0.365932 0.103762 F\n0.077230 0.302666 0.561801 F\n0.922770 0.697334 0.438199 F\n0.732356 0.634068 0.896238 F\n",
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"formula_full": "Li6 Mn3 V3 P6 O24 F6",
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{
"id": "mp-1184770",
"created_at": "2022-09-04T14:41:28.569636Z",
"structure_string": "In1 Ni2 Au1\n1.0\n0.000000 3.110481 3.110481\n3.110481 0.000000 3.110481\n3.110481 3.110481 0.000000\nIn Ni Au\n1 2 1\ndirect\n0.000000 0.000000 0.000000 In\n0.250000 0.250000 0.250000 Ni\n0.750000 0.750000 0.750000 Ni\n0.500000 0.500000 0.500000 Au\n",
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{
"id": "mp-1046272",
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"structure_string": "Sr4 Cu4 Bi2 O14\n1.0\n-2.564131 2.587324 13.769648\n2.564131 -2.587324 13.769648\n2.564131 2.587324 -13.769648\nSr Cu Bi O\n4 4 2 14\ndirect\n0.641382 0.617723 0.976715 Sr\n0.358618 0.335333 0.976341 Sr\n0.141008 0.117723 0.976341 Sr\n0.858992 0.835333 0.976715 Sr\n0.561583 0.038788 0.478550 Cu\n0.438417 0.916966 0.477205 Cu\n0.060239 0.538788 0.477205 Cu\n0.939761 0.416966 0.478550 Cu\n0.238319 0.750917 0.489236 Bi\n0.761681 0.250917 0.512598 Bi\n0.818522 0.678498 0.997019 O\n0.181478 0.178498 0.859976 O\n0.326014 0.302717 0.478638 O\n0.673986 0.152624 0.976703 O\n0.324079 0.802717 0.976703 O\n0.675921 0.652624 0.478638 O\n0.825387 0.802674 0.476869 O\n0.174613 0.651482 0.977287 O\n0.825805 0.302674 0.977287 O\n0.174195 0.151482 0.476869 O\n0.177034 0.644873 0.480470 O\n0.822966 0.303436 0.467838 O\n0.664402 0.144873 0.467838 O\n0.335598 0.803436 0.480470 O\n",
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{
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"structure_string": "Ba2 Mn6 Fe6 O22\n1.0\n2.928633 -5.193016 0.000000\n2.928633 5.193016 0.000000\n0.000000 0.000000 13.488344\nBa Mn Fe O\n2 6 6 22\ndirect\n0.666159 0.333841 0.250798 Ba\n0.333841 0.666159 0.750798 Ba\n0.001161 0.501239 0.499395 Mn\n0.499115 0.500885 0.498948 Mn\n0.498761 0.998839 0.499395 Mn\n0.998839 0.498761 0.999395 Mn\n0.500885 0.499115 0.998948 Mn\n0.501239 0.001161 0.999395 Mn\n0.002290 0.997710 0.355549 Fe\n0.997031 0.002969 0.642954 Fe\n0.997710 0.002290 0.855549 Fe\n0.002969 0.997031 0.142954 Fe\n0.670594 0.329406 0.740352 Fe\n0.329406 0.670594 0.240352 Fe\n0.301081 0.152996 0.748507 O\n0.853627 0.146373 0.749380 O\n0.847004 0.698919 0.748507 O\n0.698919 0.847004 0.248507 O\n0.146373 0.853627 0.249380 O\n0.152996 0.301081 0.248507 O\n0.352263 0.171636 0.423926 O\n0.823739 0.176261 0.422007 O\n0.828364 0.647737 0.423926 O\n0.646555 0.828608 0.574954 O\n0.176588 0.823412 0.577407 O\n0.171393 0.353445 0.574954 O\n0.647737 0.828364 0.923926 O\n0.176261 0.823739 0.922007 O\n0.171636 0.352263 0.923926 O\n0.353445 0.171393 0.074954 O\n0.823412 0.176588 0.077407 O\n0.828607 0.646555 0.074954 O\n0.683159 0.316841 0.918163 O\n0.318876 0.681124 0.082380 O\n0.316841 0.683159 0.418163 O\n0.681124 0.318876 0.582380 O\n",
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{
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{
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{
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"formula_full": "Ti1 Fe1",
"formula_reduced": "TiFe",
"formula_anonymous": "AB",
"energy": -16.59281086,
"energy_per_atom": -8.29640543,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.59281086,
"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:35:20.955000Z",
"spacegroup": 65
},
{
"id": "mp-1218450",
"created_at": "2022-09-04T14:41:29.574099Z",
"structure_string": "Sr3 La1 Ni2 O8\n1.0\n2.739463 -6.195419 0.000000\n2.739463 6.195419 0.000000\n0.000000 0.000000 5.480053\nSr La Ni O\n3 1 2 8\ndirect\n0.641369 0.358631 0.000000 Sr\n0.361004 0.638996 0.000000 Sr\n0.858163 0.141837 0.500000 Sr\n0.138682 0.861318 0.500000 La\n0.497187 0.502813 0.500000 Ni\n0.998292 0.001708 0.000000 Ni\n0.248218 0.241908 0.254845 O\n0.758092 0.751782 0.745155 O\n0.248218 0.241908 0.745155 O\n0.758092 0.751782 0.254845 O\n0.841426 0.158574 0.000000 O\n0.332806 0.667194 0.500000 O\n0.658465 0.341535 0.500000 O\n0.159987 0.840013 0.000000 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"La",
"Ni",
"O"
],
"chemical_system": "La-Ni-O-Sr",
"density": 5.776988171142233,
"density_atomic": 0.07526224328203673,
"volume": 186.01624652000586,
"volume_molar": 8.001543001359542,
"formula_full": "Sr3 La1 Ni2 O8",
"formula_reduced": "Sr3La(NiO4)2",
"formula_anonymous": "AB2C3D8",
"energy": -95.25869585,
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"energy_uncorrected": -84.68069585,
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"total_magnetization": 0.9982376,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:23.073000Z",
"spacegroup": 38
}
]
}