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{
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{
"id": "mp-1186378",
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"structure_string": "Nd1 Gd1 Ir2\n1.0\n0.000000 3.512988 3.512988\n3.512988 0.000000 3.512988\n3.512988 3.512988 0.000000\nNd Gd Ir\n1 1 2\ndirect\n0.750000 0.750000 0.750000 Nd\n0.250000 0.250000 0.250000 Gd\n0.500001 0.500001 0.500001 Ir\n0.000000 0.000000 0.000000 Ir\n",
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"spacegroup": 225
},
{
"id": "mp-756791",
"created_at": "2022-09-04T14:43:46.754801Z",
"structure_string": "Li5 Fe5 Sb2 O12\n1.0\n4.632225 2.687644 0.000000\n-4.632225 2.687644 0.000000\n0.000000 2.051987 10.058438\nLi Fe Sb O\n5 5 2 12\ndirect\n0.841966 0.674732 0.256264 Li\n0.671466 0.830277 0.744586 Li\n0.325268 0.158034 0.743736 Li\n0.169723 0.328534 0.255414 Li\n0.081472 0.918528 0.500000 Li\n0.917606 0.082394 0.000000 Fe\n0.994413 0.497285 0.746417 Fe\n0.502715 0.005587 0.253583 Fe\n0.582650 0.417350 0.000000 Fe\n0.414306 0.585694 0.500000 Fe\n0.750289 0.249711 0.500000 Sb\n0.249271 0.750729 0.000000 Sb\n0.016689 0.209445 0.616025 O\n0.790555 0.983311 0.383975 O\n0.885941 0.385410 0.122378 O\n0.614590 0.114059 0.877622 O\n0.707815 0.513907 0.617888 O\n0.486093 0.292185 0.382112 O\n0.546076 0.731748 0.125280 O\n0.268252 0.453924 0.874720 O\n0.399035 0.891803 0.615034 O\n0.108197 0.600965 0.384966 O\n0.226128 0.050516 0.122639 O\n0.949484 0.773872 0.877361 O\n",
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{
"id": "mp-1187137",
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"structure_string": "Sr3 Pb1\n1.0\n5.410901 0.000000 0.000000\n0.000000 5.410901 0.000000\n0.000000 0.000000 5.410901\nSr Pb\n3 1\ndirect\n0.500000 0.000000 0.500000 Sr\n0.000000 0.500000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.000000 0.000000 0.000000 Pb\n",
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"spacegroup": 221
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{
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"created_at": "2022-09-04T14:43:48.239739Z",
"structure_string": "Ba2 Tl1 Hg1\n1.0\n0.000000 4.258466 4.258466\n4.258466 0.000000 4.258466\n4.258466 4.258466 0.000000\nBa Tl Hg\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Hg\n",
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"spacegroup": 225
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{
"id": "mp-1369597",
"created_at": "2022-09-04T14:43:46.529558Z",
"structure_string": "Li2 Cr1 Si7 O16\n1.0\n7.312665 0.000000 0.000000\n-1.873187 7.403394 0.000000\n-1.854643 -4.089319 6.248137\nLi Cr Si O\n2 1 7 16\ndirect\n0.592512 0.844923 0.736924 Li\n0.303143 0.906781 0.337691 Li\n0.752056 0.773223 0.388399 Cr\n0.043947 0.782566 0.799904 Si\n0.270669 0.239737 0.568583 Si\n0.453434 0.351761 0.832442 Si\n0.138266 0.672903 0.148388 Si\n0.533093 0.657170 0.176992 Si\n0.886001 0.350990 0.836374 Si\n0.956488 0.235827 0.213334 Si\n0.396323 0.249118 0.693171 O\n0.179155 0.789869 0.914515 O\n0.790270 0.753468 0.959848 O\n0.040475 0.274079 0.677695 O\n0.968675 0.433456 0.259526 O\n0.555241 0.594877 0.710047 O\n0.194306 0.007498 0.580935 O\n0.400792 0.707814 0.062855 O\n0.637421 0.281164 0.867911 O\n0.797810 0.033150 0.436323 O\n0.028103 0.602823 0.728033 O\n0.440935 0.408760 0.314750 O\n0.061563 0.776244 0.301098 O\n0.215741 0.253138 0.069616 O\n0.849173 0.244984 0.066596 O\n0.514408 0.773678 0.318051 O\n",
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"formula_full": "Li2 Cr1 Si7 O16",
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{
"id": "mp-777640",
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"structure_string": "Li2 V8 O2 F22\n1.0\n2.602521 4.916145 0.000000\n-2.602521 4.916145 0.000000\n0.000000 3.977992 17.064218\nLi V O F\n2 8 2 22\ndirect\n0.615924 0.722629 0.146006 Li\n0.277371 0.384076 0.853994 Li\n0.907651 0.981306 0.194067 V\n0.478966 0.632266 0.312375 V\n0.114353 0.258299 0.438101 V\n0.741701 0.885647 0.561899 V\n0.626779 0.741587 0.938310 V\n0.018693 0.092349 0.805933 V\n0.367734 0.521034 0.687625 V\n0.258413 0.373221 0.061690 V\n0.282136 0.782372 0.219184 O\n0.217628 0.717864 0.780816 O\n0.185193 0.558906 0.375711 F\n0.311611 0.206440 0.759874 F\n0.793560 0.688389 0.240126 F\n0.525837 0.281512 0.599063 F\n0.718488 0.474163 0.400937 F\n0.231844 0.971329 0.906074 F\n0.778713 0.293724 0.721139 F\n0.706276 0.221287 0.278861 F\n0.953403 0.489266 0.528221 F\n0.482846 0.950611 0.035028 F\n0.674321 0.060980 0.879275 F\n0.036988 0.963012 0.500000 F\n0.280419 0.029011 0.347394 F\n0.970989 0.719581 0.652606 F\n0.028671 0.768156 0.093926 F\n0.805272 0.506220 0.851471 F\n0.510734 0.046597 0.471779 F\n0.049389 0.517154 0.964972 F\n0.441094 0.814807 0.624289 F\n0.939020 0.325679 0.120725 F\n0.557519 0.442481 0.000000 F\n0.493780 0.194728 0.148529 F\n",
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{
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"structure_string": "La2 Au6\n1.0\n3.321031 -5.752194 0.000000\n3.321031 5.752194 0.000000\n0.000000 0.000000 4.809568\nLa Au\n2 6\ndirect\n0.666667 0.333333 0.250000 La\n0.333333 0.666667 0.750000 La\n0.153122 0.846878 0.250000 Au\n0.693755 0.846878 0.250000 Au\n0.153122 0.306245 0.250000 Au\n0.846878 0.693755 0.750000 Au\n0.306245 0.153122 0.750000 Au\n0.846878 0.153122 0.750000 Au\n",
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{
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"structure_string": "Mn2 Cu2 Se8\n1.0\n6.242673 0.000000 0.000000\n0.000000 6.184931 0.000000\n0.000000 0.047177 6.257152\nMn Cu Se\n2 2 8\ndirect\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.886839 0.114548 0.389235 Se\n0.386839 0.885452 0.110765 Se\n0.110176 0.387339 0.887553 Se\n0.610176 0.612661 0.612447 Se\n0.113161 0.885452 0.610765 Se\n0.613161 0.114548 0.889235 Se\n0.889824 0.612661 0.112447 Se\n0.389824 0.387339 0.387553 Se\n",
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{
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"structure_string": "Ba12 Cd4 Sn8 S32\n1.0\n-7.473529 7.473529 7.492192\n7.473529 -7.473529 7.492192\n7.473529 7.473529 -7.492192\nBa Cd Sn S\n12 4 8 32\ndirect\n0.894392 0.394392 0.500000 Ba\n0.855608 0.855608 0.000000 Ba\n0.144392 0.144392 0.000000 Ba\n0.605608 0.105608 0.500000 Ba\n0.375000 0.643477 0.768477 Ba\n0.875000 0.606523 0.231523 Ba\n0.875000 0.891455 0.516455 Ba\n0.375000 0.358545 0.483545 Ba\n0.641455 0.125000 0.016455 Ba\n0.108545 0.625000 0.983545 Ba\n0.393477 0.625000 0.268477 Ba\n0.356523 0.125000 0.731523 Ba\n0.875000 0.249813 0.874813 Cd\n0.375000 0.000187 0.125187 Cd\n0.750187 0.625000 0.625187 Cd\n0.999813 0.125000 0.374813 Cd\n0.085386 0.380042 0.257396 Sn\n0.122646 0.827990 0.742604 Sn\n0.627354 0.869958 0.205344 Sn\n0.664614 0.422010 0.794656 Sn\n0.130042 0.335386 0.757396 Sn\n0.577990 0.372646 0.242604 Sn\n0.619958 0.877354 0.705344 Sn\n0.172010 0.914614 0.294656 Sn\n0.643692 0.701748 0.231240 S\n0.470507 0.412452 0.768760 S\n0.279493 0.548252 0.441944 S\n0.106308 0.837548 0.558056 S\n0.451748 0.893692 0.731240 S\n0.162452 0.720507 0.268760 S\n0.298252 0.529493 0.941944 S\n0.587548 0.356308 0.058056 S\n0.096983 0.389291 0.073327 S\n0.653017 0.226345 0.792308 S\n0.315963 0.023655 0.926673 S\n0.434037 0.860709 0.207692 S\n0.597952 0.198121 0.269573 S\n0.152048 0.921622 0.100169 S\n0.821452 0.051879 0.899831 S\n0.928548 0.328378 0.730427 S\n0.948121 0.847952 0.769573 S\n0.671622 0.402048 0.600169 S\n0.801879 0.071452 0.399831 S\n0.078378 0.178548 0.230427 S\n0.139291 0.346983 0.573327 S\n0.976345 0.903017 0.292308 S\n0.773655 0.565963 0.426673 S\n0.610709 0.684037 0.707692 S\n0.895563 0.372314 0.248589 S\n0.123724 0.646974 0.751411 S\n0.626276 0.877686 0.023250 S\n0.854437 0.603026 0.976750 S\n0.122314 0.145563 0.748589 S\n0.396974 0.373724 0.251411 S\n0.627686 0.876276 0.523250 S\n0.353026 0.104437 0.476750 S\n",
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},
{
"id": "mp-1186279",
"created_at": "2022-09-04T14:43:46.758892Z",
"structure_string": "Nd2 In1 Ag1\n1.0\n0.000000 3.857815 3.857815\n3.857815 0.000000 3.857815\n3.857815 3.857815 0.000000\nNd In Ag\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Nd\n0.750000 0.750000 0.750000 Nd\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 Ag\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Nd",
"In",
"Ag"
],
"chemical_system": "Ag-In-Nd",
"density": 7.391974111356296,
"density_atomic": 0.03483419699211507,
"volume": 114.82968879418763,
"volume_molar": 17.28801373363982,
"formula_full": "Nd2 In1 Ag1",
"formula_reduced": "Nd2InAg",
"formula_anonymous": "ABC2",
"energy": -16.58518714,
"energy_per_atom": -4.146296785,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.58518714,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0077147,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:22.577000Z",
"spacegroup": 225
},
{
"id": "mp-759138",
"created_at": "2022-09-04T14:43:46.772277Z",
"structure_string": "Li4 Mn2 Fe2 P4 O16\n1.0\n-0.000072 0.000018 4.772376\n10.530942 0.000698 -0.000161\n0.000411 6.118103 0.000023\nLi Mn Fe P O\n4 2 2 4 16\ndirect\n0.999298 0.000594 0.001109 Li\n0.999253 0.000565 0.498892 Li\n0.500747 0.500608 0.001117 Li\n0.500790 0.500580 0.498883 Li\n0.021162 0.718875 0.749983 Mn\n0.478792 0.218898 0.749981 Mn\n0.976373 0.281417 0.250003 Fe\n0.523734 0.781431 0.249995 Fe\n0.411559 0.093493 0.249941 P\n0.088374 0.593523 0.249938 P\n0.919223 0.406626 0.750044 P\n0.580800 0.906599 0.750045 P\n0.709856 0.042107 0.749969 O\n0.790201 0.542128 0.749967 O\n0.733899 0.098269 0.250052 O\n0.766042 0.598226 0.250047 O\n0.241243 0.405605 0.749989 O\n0.258771 0.905563 0.749994 O\n0.208375 0.455916 0.250050 O\n0.291617 0.955888 0.250052 O\n0.275765 0.162598 0.048236 O\n0.275636 0.162653 0.451529 O\n0.224187 0.662620 0.048228 O\n0.224306 0.662680 0.451524 O\n0.789715 0.335620 0.547523 O\n0.789758 0.335668 0.952694 O\n0.710284 0.835604 0.547535 O\n0.710240 0.835648 0.952678 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-Mn-O-P",
"density": 3.3980509012877746,
"density_atomic": 0.09106245936978195,
"volume": 307.4812627923761,
"volume_molar": 6.613198019993714,
"formula_full": "Li4 Mn2 Fe2 P4 O16",
"formula_reduced": "Li2MnFe(PO4)2",
"formula_anonymous": "ABC2D2E8",
"energy": -215.28524644,
"energy_per_atom": -7.6887588014285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -196.44524644,
"band_gap": 3.7336,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:15.355000Z",
"spacegroup": 26
}
]
}