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{
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{
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"structure_string": "Co11 Cu1 O16\n1.0\n5.915385 0.000000 0.000000\n0.000000 5.880453 0.000000\n0.000000 0.028780 8.321920\nCo Cu O\n11 1 16\ndirect\n0.000000 0.252137 0.626499 Co\n0.249749 0.747568 0.751081 Co\n0.750251 0.747568 0.751081 Co\n0.500000 0.250228 0.879326 Co\n0.000000 0.500000 0.000000 Co\n0.500000 0.749772 0.120674 Co\n0.249749 0.252432 0.248919 Co\n0.750251 0.252432 0.248919 Co\n0.000000 0.747863 0.373501 Co\n0.500000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Cu\n0.500000 0.976713 0.744263 O\n0.500000 0.516467 0.744926 O\n0.000000 0.520481 0.768418 O\n0.000000 0.981330 0.757965 O\n0.224211 0.739846 0.989265 O\n0.775789 0.739846 0.989265 O\n0.224211 0.260154 0.010735 O\n0.775789 0.260154 0.010735 O\n0.000000 0.479519 0.231582 O\n0.000000 0.018670 0.242035 O\n0.500000 0.483533 0.255074 O\n0.500000 0.023287 0.255737 O\n0.267820 0.250593 0.489029 O\n0.732180 0.250593 0.489029 O\n0.732180 0.749407 0.510971 O\n0.267820 0.749407 0.510971 O\n",
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"spacegroup": 10
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{
"id": "mp-1019519",
"created_at": "2022-09-04T14:47:58.873150Z",
"structure_string": "Ba4 Na2 O2\n1.0\n3.336190 -7.783747 0.000000\n3.336190 7.783747 0.000000\n0.000000 0.000000 6.977877\nBa Na O\n4 2 2\ndirect\n0.913506 0.086494 0.806325 Ba\n0.086494 0.913506 0.193675 Ba\n0.413506 0.586494 0.193675 Ba\n0.586494 0.413506 0.806325 Ba\n0.750000 0.250000 0.312067 Na\n0.250000 0.750000 0.687933 Na\n0.250000 0.250000 0.000000 O\n0.750000 0.750000 0.000000 O\n",
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"spacegroup": 67
},
{
"id": "mp-867516",
"created_at": "2022-09-04T14:47:59.534104Z",
"structure_string": "Ba4 Tb4 Mn8 O22\n1.0\n-3.836991 4.130637 7.783458\n3.836991 -4.130637 7.783458\n3.836991 4.130637 -7.783458\nBa Tb Mn O\n4 4 8 22\ndirect\n0.499289 0.751075 0.748214 Ba\n0.500711 0.248925 0.251786 Ba\n0.002861 0.251075 0.751786 Ba\n0.997139 0.748925 0.248214 Ba\n0.279747 0.503549 0.776198 Tb\n0.720253 0.496451 0.223802 Tb\n0.727350 0.003549 0.723802 Tb\n0.272650 0.996451 0.276198 Tb\n0.114242 0.364242 0.250000 Mn\n0.885758 0.135758 0.250000 Mn\n0.885758 0.635758 0.750000 Mn\n0.114242 0.864242 0.750000 Mn\n0.375652 0.625652 0.250000 Mn\n0.624348 0.874348 0.250000 Mn\n0.624348 0.374348 0.750000 Mn\n0.375652 0.125652 0.750000 Mn\n0.331496 0.315590 0.448035 O\n0.668504 0.116540 0.984094 O\n0.867554 0.383460 0.051965 O\n0.132446 0.184410 0.515906 O\n0.668504 0.684410 0.551965 O\n0.331496 0.883460 0.015906 O\n0.132446 0.616540 0.948035 O\n0.867554 0.815590 0.484094 O\n0.251354 0.501354 0.250000 O\n0.748646 0.998646 0.250000 O\n0.748646 0.498646 0.750000 O\n0.251354 0.001354 0.750000 O\n0.135374 0.591217 0.544157 O\n0.864626 0.408783 0.455843 O\n0.047060 0.091217 0.955843 O\n0.952940 0.908783 0.044157 O\n0.355947 0.885497 0.470450 O\n0.644053 0.114503 0.529550 O\n0.415048 0.385497 0.029550 O\n0.584952 0.614503 0.970450 O\n0.500000 0.750000 0.250000 O\n0.500000 0.250000 0.750000 O\n",
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"formula_full": "Ba4 Tb4 Mn8 O22",
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"spacegroup": 72
},
{
"id": "mp-1191778",
"created_at": "2022-09-04T14:48:08.584179Z",
"structure_string": "Al18 Fe4\n1.0\n0.103493 0.000000 -6.109242\n0.000000 -6.308299 0.000000\n-8.656802 0.000000 0.638883\nAl Fe\n18 4\ndirect\n0.000000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.583757 0.453214 0.231659 Al\n0.416243 0.953214 0.268341 Al\n0.416243 0.546786 0.768341 Al\n0.583757 0.046786 0.731659 Al\n0.920912 0.801018 0.272931 Al\n0.079088 0.301018 0.227069 Al\n0.079088 0.198982 0.727069 Al\n0.920912 0.698982 0.772931 Al\n0.609535 0.686883 0.503935 Al\n0.390465 0.186883 0.996065 Al\n0.390465 0.313117 0.496065 Al\n0.609535 0.813117 0.003935 Al\n0.780323 0.117834 0.453890 Al\n0.219677 0.617834 0.046110 Al\n0.219677 0.882166 0.546110 Al\n0.780323 0.382166 0.953890 Al\n0.736403 0.117928 0.165433 Fe\n0.263597 0.617928 0.334567 Fe\n0.263597 0.882072 0.834567 Fe\n0.736403 0.382072 0.665433 Fe\n",
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"formula_full": "Al18 Fe4",
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{
"id": "mp-1112071",
"created_at": "2022-09-04T14:48:01.935369Z",
"structure_string": "K2 Ga1 Au1 I6\n1.0\n0.000000 5.824068 5.824068\n5.824068 0.000000 5.824068\n5.824068 5.824068 0.000000\nK Ga Au I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Au\n0.752381 0.247619 0.247619 I\n0.247619 0.247619 0.752381 I\n0.247619 0.752381 0.752381 I\n0.247619 0.752381 0.247619 I\n0.752381 0.247619 0.752381 I\n0.752381 0.752381 0.247619 I\n",
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"volume": 395.1020715517896,
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"formula_full": "K2 Ga1 Au1 I6",
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{
"id": "mp-2134",
"created_at": "2022-09-04T14:48:06.529869Z",
"structure_string": "Er1 Al3\n1.0\n4.233360 0.000000 0.000000\n0.000000 4.233360 0.000000\n0.000000 0.000000 4.233360\nEr Al\n1 3\ndirect\n0.000000 0.000000 0.000000 Er\n0.000000 0.500000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n",
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{
"id": "mp-1097127",
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"structure_string": "Na1 Bi1 Pd2\n1.0\n-5.323317 5.416255 8.569197\n5.323317 -5.416255 8.569197\n5.323317 5.416255 -8.569197\nNa Bi Pd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.500000 0.500000 Bi\n0.000000 0.264810 0.264810 Pd\n0.000000 0.735190 0.735190 Pd\n",
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{
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"structure_string": "Er2 Cu2 Si2\n1.0\n2.065754 -3.577991 0.000000\n2.065754 3.577991 0.000000\n0.000000 0.000000 7.357150\nEr Cu Si\n2 2 2\ndirect\n0.000000 0.000000 0.500000 Er\n0.000000 0.000000 0.000000 Er\n0.333333 0.666667 0.250000 Cu\n0.666667 0.333333 0.750000 Cu\n0.666667 0.333333 0.250000 Si\n0.333333 0.666667 0.750000 Si\n",
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{
"id": "mp-1222053",
"created_at": "2022-09-04T14:47:58.930811Z",
"structure_string": "Mn10 Fe10 Si4 C4\n1.0\n4.984773 3.932218 0.000000\n-4.984773 3.932218 0.000000\n0.000000 0.000000 7.408997\nMn Fe Si C\n10 10 4 4\ndirect\n0.806262 0.510795 0.861977 Mn\n0.510795 0.806262 0.861977 Mn\n0.193738 0.489205 0.361977 Mn\n0.489205 0.193738 0.361977 Mn\n0.815417 0.517468 0.486392 Mn\n0.517468 0.815417 0.486392 Mn\n0.184583 0.482532 0.986392 Mn\n0.482532 0.184583 0.986392 Mn\n0.540471 0.540471 0.151516 Mn\n0.459529 0.459529 0.651516 Mn\n0.937696 0.693527 0.178641 Fe\n0.693527 0.937696 0.178641 Fe\n0.062304 0.306473 0.678641 Fe\n0.306473 0.062304 0.678641 Fe\n0.117290 0.870802 0.925796 Fe\n0.870802 0.117290 0.925796 Fe\n0.882710 0.129198 0.425796 Fe\n0.129198 0.882710 0.425796 Fe\n0.850027 0.850027 0.674515 Fe\n0.149973 0.149973 0.174515 Fe\n0.175902 0.671554 0.674787 Si\n0.671554 0.175902 0.674787 Si\n0.824098 0.328446 0.174787 Si\n0.328446 0.824098 0.174787 Si\n0.796092 0.796092 0.969031 C\n0.203908 0.203908 0.469031 C\n0.812151 0.812151 0.388753 C\n0.187849 0.187849 0.888753 C\n",
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{
"id": "mp-29657",
"created_at": "2022-09-04T14:48:07.614217Z",
"structure_string": "Na16 Ge16\n1.0\n6.676769 0.000000 0.000000\n0.000000 11.442207 0.000000\n0.000000 5.224881 10.712864\nNa Ge\n16 16\ndirect\n0.064432 0.767459 0.096876 Na\n0.564432 0.732541 0.903124 Na\n0.935568 0.232541 0.903124 Na\n0.435568 0.267459 0.096876 Na\n0.146443 0.239676 0.393334 Na\n0.646443 0.260324 0.606666 Na\n0.853557 0.760324 0.606666 Na\n0.353557 0.739676 0.393334 Na\n0.819348 0.596946 0.395960 Na\n0.319348 0.903054 0.604040 Na\n0.180652 0.403054 0.604040 Na\n0.680652 0.096946 0.395960 Na\n0.863333 0.451569 0.141025 Na\n0.363333 0.048431 0.858975 Na\n0.136667 0.548431 0.858975 Na\n0.636667 0.951569 0.141025 Na\n0.526220 0.654984 0.191550 Ge\n0.026220 0.845016 0.808450 Ge\n0.473780 0.345016 0.808450 Ge\n0.973780 0.154984 0.191550 Ge\n0.539831 0.399676 0.324434 Ge\n0.039831 0.100324 0.675566 Ge\n0.460169 0.600324 0.675566 Ge\n0.960169 0.899676 0.324434 Ge\n0.218576 0.525288 0.325751 Ge\n0.718576 0.974712 0.674249 Ge\n0.781424 0.474712 0.674249 Ge\n0.281424 0.025288 0.325751 Ge\n0.316206 0.507337 0.124390 Ge\n0.816206 0.992663 0.875610 Ge\n0.683794 0.492663 0.875610 Ge\n0.183794 0.007337 0.124390 Ge\n",
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"formula_full": "Na16 Ge16",
"formula_reduced": "NaGe",
"formula_anonymous": "AB",
"energy": -100.07864947,
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"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -100.07864947,
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"updated_at": "2021-11-28T01:38:26.437000Z",
"spacegroup": 14
},
{
"id": "mp-770907",
"created_at": "2022-09-04T14:48:10.552907Z",
"structure_string": "Gd4 W4 O18\n1.0\n6.814994 0.000000 0.000000\n0.854151 7.143843 0.000000\n0.656984 2.484611 6.974008\nGd W O\n4 4 18\ndirect\n0.153133 0.258647 0.154711 Gd\n0.616870 0.280707 0.384187 Gd\n0.383130 0.719293 0.615813 Gd\n0.846867 0.741353 0.845289 Gd\n0.272005 0.734064 0.057404 W\n0.842218 0.791943 0.362838 W\n0.157782 0.208057 0.637162 W\n0.727995 0.265936 0.942596 W\n0.497485 0.228234 0.093967 O\n0.857999 0.063454 0.203187 O\n0.814780 0.425839 0.091723 O\n0.335030 0.496913 0.247685 O\n0.969632 0.729071 0.144810 O\n0.267685 0.922392 0.174002 O\n0.315775 0.087231 0.468181 O\n0.638928 0.639425 0.376141 O\n0.964072 0.301534 0.462789 O\n0.035928 0.698466 0.537211 O\n0.361072 0.360575 0.623859 O\n0.684225 0.912769 0.531819 O\n0.732315 0.077608 0.825998 O\n0.030368 0.270929 0.855190 O\n0.664970 0.503087 0.752315 O\n0.185220 0.574161 0.908277 O\n0.142001 0.936546 0.796813 O\n0.502515 0.771766 0.906033 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Gd",
"W",
"O"
],
"chemical_system": "Gd-O-W",
"density": 8.081111730684388,
"density_atomic": 0.0765761499605196,
"volume": 339.53130332884103,
"volume_molar": 7.864251157971299,
"formula_full": "Gd4 W4 O18",
"formula_reduced": "Gd2W2O9",
"formula_anonymous": "A2B2C9",
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"energy_per_atom": -10.460153414615386,
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"updated_at": "2021-11-28T01:38:26.438000Z",
"spacegroup": 2
}
]
}