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{
"id": "mp-1185599",
"created_at": "2022-09-04T14:44:00.570345Z",
"structure_string": "Mg149 Ni1\n1.0\n13.774543 -7.952739 0.000000\n0.000000 15.905478 -0.000000\n0.000000 -0.000000 15.637173\nMg Ni\n149 1\ndirect\n0.601934 0.000143 -0.000000 Mg\n0.398208 0.000144 -0.000000 Mg\n0.809640 0.001727 -0.000000 Mg\n0.192089 0.001728 -0.000000 Mg\n0.192089 0.190360 -0.000000 Mg\n0.998273 0.190361 -0.000000 Mg\n0.801075 0.198925 -0.000000 Mg\n0.397849 0.198925 -0.000000 Mg\n0.599748 0.199497 -0.000000 Mg\n0.198382 0.396764 -0.000000 Mg\n0.999856 0.398065 -0.000000 Mg\n0.398208 0.398065 -0.000000 Mg\n0.800502 0.400252 -0.000000 Mg\n0.599748 0.400252 -0.000000 Mg\n0.199695 0.599847 -0.000000 Mg\n0.400153 0.599847 -0.000000 Mg\n0.999856 0.601791 -0.000000 Mg\n0.601934 0.601791 -0.000000 Mg\n0.801075 0.602152 -0.000000 Mg\n0.400153 0.800305 -0.000000 Mg\n0.198382 0.801618 -0.000000 Mg\n0.603236 0.801618 -0.000000 Mg\n0.998273 0.807911 -0.000000 Mg\n0.809640 0.807911 -0.000000 Mg\n0.063782 0.127563 0.158790 Mg\n0.063782 0.936218 0.158790 Mg\n0.872436 0.936218 0.158790 Mg\n0.065902 0.330854 0.165425 Mg\n0.264953 0.330855 0.165425 Mg\n0.669146 0.735048 0.165425 Mg\n0.065902 0.735048 0.165425 Mg\n0.669146 0.934098 0.165425 Mg\n0.264953 0.934099 0.165425 Mg\n0.466765 0.533235 0.166039 Mg\n0.066471 0.533235 0.166039 Mg\n0.466765 0.933529 0.166039 Mg\n0.266220 0.532440 0.165962 Mg\n0.266220 0.733780 0.165962 Mg\n0.467561 0.733780 0.165962 Mg\n0.467141 0.133636 0.166588 Mg\n0.666495 0.133636 0.166588 Mg\n0.467141 0.333505 0.166588 Mg\n0.866364 0.333505 0.166588 Mg\n0.666495 0.532859 0.166588 Mg\n0.866364 0.532859 0.166588 Mg\n0.666666 0.333333 0.166623 Mg\n0.865997 0.134003 0.167100 Mg\n0.268006 0.134003 0.167100 Mg\n0.865997 0.731993 0.167100 Mg\n-0.000000 0.000000 0.331092 Mg\n0.198692 0.199048 0.331652 Mg\n0.000356 0.199049 0.331652 Mg\n0.000356 0.801308 0.331652 Mg\n0.800952 0.801308 0.331652 Mg\n0.198692 0.999643 0.331652 Mg\n0.800952 0.999644 0.331652 Mg\n0.000235 0.399639 0.332697 Mg\n0.399405 0.399640 0.332697 Mg\n0.600360 0.600594 0.332697 Mg\n0.000235 0.600595 0.332697 Mg\n0.399405 0.999765 0.332697 Mg\n0.600360 0.999765 0.332697 Mg\n0.199877 0.399752 0.332805 Mg\n0.199877 0.800123 0.332805 Mg\n0.600247 0.800123 0.332805 Mg\n0.200005 0.600002 0.333033 Mg\n0.399998 0.600003 0.333033 Mg\n0.399998 0.799995 0.333033 Mg\n0.599804 0.199607 0.333401 Mg\n0.800392 0.400197 0.333401 Mg\n0.599804 0.400197 0.333401 Mg\n0.800168 0.199832 0.333588 Mg\n0.399665 0.199832 0.333588 Mg\n0.800168 0.600335 0.333588 Mg\n0.066560 0.133121 0.500000 Mg\n0.866937 0.133063 0.500000 Mg\n0.266126 0.133063 0.500000 Mg\n0.466688 0.133272 0.500000 Mg\n0.666583 0.133273 0.500000 Mg\n0.266323 0.332671 0.500000 Mg\n0.066349 0.332671 0.500000 Mg\n0.666666 0.333333 0.500000 Mg\n0.866728 0.333417 0.500000 Mg\n0.466688 0.333417 0.500000 Mg\n0.266452 0.532903 0.500000 Mg\n0.066443 0.533222 0.500000 Mg\n0.466778 0.533222 0.500000 Mg\n0.666583 0.533312 0.500000 Mg\n0.866728 0.533312 0.500000 Mg\n0.266452 0.733548 0.500000 Mg\n0.467097 0.733548 0.500000 Mg\n0.066349 0.733677 0.500000 Mg\n0.667329 0.733677 0.500000 Mg\n0.866937 0.733874 0.500000 Mg\n0.466778 0.933556 0.500000 Mg\n0.866879 0.933440 0.500000 Mg\n0.066560 0.933440 0.500000 Mg\n0.266323 0.933651 0.500000 Mg\n0.667329 0.933651 0.500000 Mg\n0.800168 0.199832 0.666411 Mg\n0.399665 0.199832 0.666411 Mg\n0.800168 0.600335 0.666411 Mg\n0.599804 0.199607 0.666598 Mg\n0.800392 0.400197 0.666598 Mg\n0.599804 0.400197 0.666598 Mg\n0.200005 0.600002 0.666966 Mg\n0.399998 0.600003 0.666966 Mg\n0.399998 0.799995 0.666966 Mg\n0.199877 0.399752 0.667195 Mg\n0.199877 0.800123 0.667195 Mg\n0.600247 0.800123 0.667195 Mg\n0.000235 0.399639 0.667303 Mg\n0.399405 0.399640 0.667303 Mg\n0.600360 0.600594 0.667303 Mg\n0.000235 0.600595 0.667303 Mg\n0.399405 0.999765 0.667303 Mg\n0.600360 0.999765 0.667303 Mg\n0.198692 0.199048 0.668348 Mg\n0.000356 0.199049 0.668348 Mg\n0.000356 0.801308 0.668348 Mg\n0.800952 0.801308 0.668348 Mg\n0.198692 0.999643 0.668348 Mg\n0.800952 0.999644 0.668348 Mg\n-0.000000 0.000000 0.668908 Mg\n0.865997 0.134003 0.832900 Mg\n0.268006 0.134003 0.832900 Mg\n0.865997 0.731993 0.832900 Mg\n0.666666 0.333333 0.833377 Mg\n0.467141 0.133636 0.833412 Mg\n0.666495 0.133636 0.833412 Mg\n0.467141 0.333505 0.833412 Mg\n0.866364 0.333505 0.833412 Mg\n0.666495 0.532859 0.833412 Mg\n0.866364 0.532859 0.833412 Mg\n0.266220 0.532440 0.834037 Mg\n0.266220 0.733780 0.834037 Mg\n0.467561 0.733780 0.834037 Mg\n0.466765 0.533235 0.833961 Mg\n0.066471 0.533235 0.833961 Mg\n0.466765 0.933529 0.833961 Mg\n0.065902 0.330854 0.834575 Mg\n0.264953 0.330855 0.834575 Mg\n0.669146 0.735048 0.834575 Mg\n0.065902 0.735048 0.834575 Mg\n0.669146 0.934098 0.834575 Mg\n0.264953 0.934099 0.834575 Mg\n0.063782 0.127563 0.841210 Mg\n0.063782 0.936218 0.841210 Mg\n0.872436 0.936218 0.841210 Mg\n-0.000000 0.000000 -0.000000 Ni\n",
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"formula_full": "Mg149 Ni1",
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"updated_at": "2021-11-28T01:36:27.077000Z",
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{
"id": "mp-1185907",
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"structure_string": "Mg2 Ni6\n1.0\n2.601902 -4.506627 0.000000\n2.601902 4.506627 0.000000\n0.000000 0.000000 4.161534\nMg Ni\n2 6\ndirect\n0.666667 0.333333 0.250000 Mg\n0.333333 0.666667 0.750000 Mg\n0.159731 0.319462 0.250000 Ni\n0.159731 0.840269 0.250000 Ni\n0.680538 0.840269 0.250000 Ni\n0.319462 0.159731 0.750000 Ni\n0.840269 0.159731 0.750000 Ni\n0.840269 0.680538 0.750000 Ni\n",
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{
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{
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"structure_string": "Mg7 Ni1\n1.0\n3.080056 -5.334814 0.000000\n3.080056 5.334814 0.000000\n0.000000 0.000000 4.911347\nMg Ni\n7 1\ndirect\n0.166906 0.333812 0.000000 Mg\n0.666188 0.833094 0.000000 Mg\n0.166906 0.833094 0.000000 Mg\n0.825831 0.174169 0.500000 Mg\n0.348337 0.174169 0.500000 Mg\n0.825831 0.651663 0.500000 Mg\n0.333333 0.666667 0.500000 Mg\n0.666667 0.333333 0.000000 Ni\n",
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{
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{
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{
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{
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{
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{
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"structure_string": "Mg4 Ni4 O8\n1.0\n2.887208 0.000000 0.000000\n1.408024 8.019839 0.000000\n1.434888 0.736723 8.257145\nMg Ni O\n4 4 8\ndirect\n0.845069 0.227975 0.571860 Mg\n0.154931 0.772025 0.428140 Mg\n0.579045 0.131004 0.209176 Mg\n0.420955 0.868996 0.790824 Mg\n0.129174 0.554055 0.691675 Ni\n0.712214 0.190077 0.882766 Ni\n0.287786 0.809923 0.117234 Ni\n0.870826 0.445945 0.308325 Ni\n0.319082 0.595350 0.266273 O\n0.866814 0.821657 0.945749 O\n0.133186 0.178343 0.054251 O\n0.680918 0.404650 0.733727 O\n0.589365 0.718846 0.611456 O\n0.335897 0.106252 0.710588 O\n0.410635 0.281154 0.388544 O\n0.664103 0.893748 0.289412 O\n",
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"elements": [
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],
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"formula_full": "Mg4 Ni4 O8",
"formula_reduced": "MgNiO2",
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"energy_above_hull": null,
"is_stable": null,
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"updated_at": "2021-11-28T01:38:39.400000Z",
"spacegroup": 2
},
{
"id": "mp-1409205",
"created_at": "2022-09-04T14:45:28.777713Z",
"structure_string": "Mg2 Ni4 O8\n1.0\n2.810731 0.002885 0.575318\n1.229165 7.352726 1.186115\n-0.045087 0.873531 7.351074\nMg Ni O\n2 4 8\ndirect\n0.319422 0.146324 0.214744 Mg\n0.675991 0.830545 0.814548 Mg\n0.610363 0.189270 0.588413 Ni\n0.153566 0.500679 0.191946 Ni\n0.842953 0.476188 0.837211 Ni\n0.386147 0.787098 0.440697 Ni\n0.859587 0.676504 0.605132 O\n0.442235 0.332003 0.783415 O\n0.554885 0.644339 0.246249 O\n0.136757 0.300341 0.424007 O\n0.134829 0.013880 0.713817 O\n0.775037 0.342212 0.105851 O\n0.861132 0.962153 0.314870 O\n0.220072 0.634550 0.923187 O\n",
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"elements": [
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],
"chemical_system": "Mg-Ni-O",
"density": 4.560417478149283,
"density_atomic": 0.09346341226669433,
"volume": 149.79123552702663,
"volume_molar": 6.443313606843337,
"formula_full": "Mg2 Ni4 O8",
"formula_reduced": "Mg(NiO2)2",
"formula_anonymous": "AB2C4",
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"updated_at": "2021-11-28T01:37:00.414000Z",
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},
{
"id": "mp-1043269",
"created_at": "2022-09-04T14:41:36.396477Z",
"structure_string": "Mg2 Ni4 O10\n1.0\n1.933063 -5.399885 0.000000\n1.933063 5.399885 0.000000\n0.000000 0.000000 10.731156\nMg Ni O\n2 4 10\ndirect\n0.121176 0.878824 0.750000 Mg\n0.878824 0.121176 0.250000 Mg\n0.759697 0.240303 0.597306 Ni\n0.240303 0.759697 0.402694 Ni\n0.240303 0.759697 0.097306 Ni\n0.759697 0.240303 0.902694 Ni\n0.333714 0.666286 0.250000 O\n0.666286 0.333714 0.750000 O\n0.777196 0.222804 0.082045 O\n0.222804 0.777196 0.917955 O\n0.222804 0.777196 0.582045 O\n0.777196 0.222804 0.417955 O\n0.929893 0.070107 0.686805 O\n0.070107 0.929893 0.313195 O\n0.929893 0.070107 0.813195 O\n0.070107 0.929893 0.186805 O\n",
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"elements": [
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],
"chemical_system": "Mg-Ni-O",
"density": 3.2863651962663147,
"density_atomic": 0.07141886755675561,
"volume": 224.03043547680193,
"volume_molar": 8.432142606033743,
"formula_full": "Mg2 Ni4 O10",
"formula_reduced": "MgNi2O5",
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"updated_at": "2021-11-28T01:35:28.507000Z",
"spacegroup": 63
}
]
}