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{
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{
"id": "mp-1233216",
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"structure_string": "Mg1 Ni9 O13\n1.0\n2.957483 0.000617 0.000397\n-1.478074 4.826368 -0.772662\n-0.000389 0.056217 16.962914\nMg Ni O\n1 9 13\ndirect\n0.443634 0.885918 0.771969 Mg\n0.501617 0.002696 0.482233 Ni\n0.658027 0.316311 0.064698 Ni\n0.365155 0.730838 0.982058 Ni\n0.751482 0.502322 0.399112 Ni\n0.256529 0.512566 0.560323 Ni\n0.946685 0.892827 0.137159 Ni\n0.084605 0.169332 0.900916 Ni\n0.998862 0.998012 0.328012 Ni\n0.020377 0.040124 0.643392 Ni\n0.010491 0.019947 0.032985 O\n0.880494 0.760268 0.232004 O\n0.074671 0.148335 0.773978 O\n0.306975 0.615768 0.089867 O\n0.715732 0.433077 0.953518 O\n0.573966 0.145881 0.163447 O\n0.447204 0.893252 0.886137 O\n0.611316 0.222936 0.301883 O\n0.391765 0.782396 0.657831 O\n0.387446 0.774176 0.372675 O\n0.624614 0.248974 0.589920 O\n0.123062 0.245873 0.436405 O\n0.866956 0.733172 0.510315 O\n",
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{
"id": "mp-1311784",
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"structure_string": "Mg2 Ni4 O8\n1.0\n5.119015 -0.002816 2.959558\n1.706095 4.823517 2.955490\n0.003592 -0.002442 5.912896\nMg Ni O\n2 4 8\ndirect\n0.124868 0.124852 0.124899 Mg\n0.875133 0.875151 0.875103 Mg\n0.499993 0.500006 0.000000 Ni\n0.499998 0.499998 0.499995 Ni\n0.000003 0.500001 0.499995 Ni\n0.500000 0.000007 0.499995 Ni\n0.737984 0.737853 0.738011 O\n0.261659 0.261780 0.714635 O\n0.261515 0.714733 0.261561 O\n0.714595 0.261719 0.261867 O\n0.738486 0.285264 0.738442 O\n0.285406 0.738277 0.738136 O\n0.262018 0.262144 0.261992 O\n0.738343 0.738216 0.285370 O\n",
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"formula_full": "Mg2 Ni4 O8",
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"updated_at": "2021-11-28T01:36:54.717000Z",
"spacegroup": 227
},
{
"id": "mp-1043361",
"created_at": "2022-09-04T14:45:19.123416Z",
"structure_string": "Mg2 Ni8 O12\n1.0\n1.462641 -4.867501 0.000000\n1.462641 4.867501 0.000000\n0.000000 0.000000 14.778060\nMg Ni O\n2 8 12\ndirect\n0.343400 0.656600 0.750000 Mg\n0.656600 0.343400 0.250000 Mg\n0.136662 0.863338 0.044365 Ni\n0.594195 0.405805 0.635705 Ni\n0.863338 0.136662 0.955635 Ni\n0.405805 0.594195 0.364295 Ni\n0.136662 0.863338 0.455635 Ni\n0.863338 0.136662 0.544365 Ni\n0.405805 0.594195 0.135705 Ni\n0.594195 0.405805 0.864295 Ni\n0.500000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.952474 0.047526 0.838576 O\n0.047526 0.952474 0.161424 O\n0.047526 0.952474 0.338576 O\n0.952474 0.047526 0.661424 O\n0.222918 0.777082 0.922540 O\n0.777082 0.222918 0.077460 O\n0.777082 0.222918 0.422540 O\n0.222918 0.777082 0.577460 O\n0.695308 0.304692 0.750000 O\n0.304692 0.695308 0.250000 O\n",
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"formula_full": "Mg2 Ni8 O12",
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},
{
"id": "mp-1343472",
"created_at": "2022-09-04T14:45:21.411331Z",
"structure_string": "Mg4 Ni8 O16\n1.0\n2.896973 0.000000 0.000000\n0.000000 8.659506 0.000000\n0.000000 0.000000 10.187092\nMg Ni O\n4 8 16\ndirect\n0.250000 0.744510 0.839214 Mg\n0.750000 0.255490 0.160786 Mg\n0.250000 0.244510 0.660786 Mg\n0.750000 0.755490 0.339214 Mg\n0.750000 0.913898 0.600000 Ni\n0.250000 0.586102 0.100000 Ni\n0.750000 0.413898 0.900000 Ni\n0.250000 0.086102 0.400000 Ni\n0.250000 0.060614 0.884668 Ni\n0.750000 0.939386 0.115332 Ni\n0.250000 0.560614 0.615332 Ni\n0.750000 0.439386 0.384668 Ni\n0.750000 0.404321 0.574812 O\n0.250000 0.595679 0.425188 O\n0.750000 0.904321 0.925188 O\n0.250000 0.095679 0.074812 O\n0.750000 0.527211 0.212618 O\n0.250000 0.472789 0.787382 O\n0.750000 0.027211 0.287382 O\n0.250000 0.972789 0.712618 O\n0.750000 0.121316 0.532508 O\n0.250000 0.878684 0.467492 O\n0.750000 0.621316 0.967492 O\n0.250000 0.378684 0.032508 O\n0.250000 0.288624 0.322732 O\n0.750000 0.711376 0.677268 O\n0.750000 0.211376 0.822732 O\n0.250000 0.788624 0.177268 O\n",
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"formula_full": "Mg4 Ni8 O16",
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"updated_at": "2021-11-28T01:37:06.249000Z",
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},
{
"id": "mp-1042577",
"created_at": "2022-09-04T14:40:06.476126Z",
"structure_string": "Mg2 Ni4 O8\n1.0\n2.876396 0.039144 0.605978\n1.404936 7.120635 0.951020\n0.054627 0.602514 7.272480\nMg Ni O\n2 4 8\ndirect\n0.317049 0.148123 0.204970 Mg\n0.670035 0.828303 0.824280 Mg\n0.622136 0.173778 0.559161 Ni\n0.152699 0.512941 0.196939 Ni\n0.831987 0.463042 0.833527 Ni\n0.363806 0.802861 0.470530 Ni\n0.862963 0.663271 0.611462 O\n0.436406 0.309306 0.773389 O\n0.546842 0.665320 0.259170 O\n0.123129 0.312850 0.418200 O\n0.153712 0.988729 0.681023 O\n0.767580 0.336073 0.094835 O\n0.834305 0.986449 0.346263 O\n0.218668 0.641901 0.936140 O\n",
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},
{
"id": "mp-1373242",
"created_at": "2022-09-04T14:40:03.338813Z",
"structure_string": "Mg4 Ni8 O16\n1.0\n4.915731 0.000000 0.000000\n0.000000 5.747814 0.000000\n0.000000 0.000000 10.078504\nMg Ni O\n4 8 16\ndirect\n0.335395 0.000000 0.500000 Mg\n0.664605 0.500000 0.000000 Mg\n0.998657 0.000000 0.000000 Mg\n0.001343 0.500000 0.500000 Mg\n0.013117 0.500000 0.238685 Ni\n0.013117 0.500000 0.761315 Ni\n0.986883 0.000000 0.261315 Ni\n0.986883 0.000000 0.738685 Ni\n0.500000 0.250000 0.250000 Ni\n0.500000 0.750000 0.750000 Ni\n0.500000 0.750000 0.250000 Ni\n0.500000 0.250000 0.750000 Ni\n0.357885 0.500000 0.149349 O\n0.357885 0.500000 0.850651 O\n0.642115 0.000000 0.350651 O\n0.642115 0.000000 0.649349 O\n0.709738 0.500000 0.350532 O\n0.709738 0.500000 0.649468 O\n0.290262 0.000000 0.149468 O\n0.290262 0.000000 0.850532 O\n0.176698 0.249882 0.364064 O\n0.176698 0.750118 0.635936 O\n0.823302 0.749882 0.135936 O\n0.823302 0.250118 0.864064 O\n0.823302 0.250118 0.135936 O\n0.823302 0.749882 0.864064 O\n0.176698 0.750118 0.364064 O\n0.176698 0.249882 0.635936 O\n",
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{
"id": "mp-1374684",
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"structure_string": "Mg6 Ni4 O14\n1.0\n2.483658 -8.757585 0.000000\n2.483658 8.757585 0.000000\n0.000000 0.000000 5.197311\nMg Ni O\n6 4 14\ndirect\n0.223366 0.223366 0.324703 Mg\n0.776634 0.776634 0.824703 Mg\n0.050130 0.434418 0.171693 Mg\n0.949870 0.565582 0.671693 Mg\n0.434418 0.050130 0.171693 Mg\n0.565582 0.949870 0.671693 Mg\n0.849052 0.644505 0.250667 Ni\n0.150948 0.355495 0.750667 Ni\n0.355495 0.150948 0.750667 Ni\n0.644505 0.849052 0.250667 Ni\n0.659777 0.065433 0.292984 O\n0.340223 0.934567 0.792984 O\n0.934567 0.340223 0.792984 O\n0.065433 0.659777 0.292984 O\n0.414538 0.686777 0.959947 O\n0.585462 0.313223 0.459947 O\n0.313223 0.585462 0.459947 O\n0.686777 0.414538 0.959947 O\n0.986026 0.136266 0.057773 O\n0.013974 0.863734 0.557773 O\n0.612126 0.612126 0.189168 O\n0.387874 0.387874 0.689168 O\n0.136266 0.986026 0.057773 O\n0.863734 0.013974 0.557773 O\n",
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{
"id": "mp-1409205",
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"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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{
"id": "mp-1233429",
"created_at": "2022-09-04T14:41:07.643172Z",
"structure_string": "Mg1 Ni9 O13\n1.0\n2.944636 -0.002288 0.001603\n-1.476694 4.880472 -0.770221\n0.009352 -0.032274 16.259072\nMg Ni O\n1 9 13\ndirect\n0.430804 0.871644 0.312545 Mg\n0.500989 0.998996 0.518445 Ni\n0.641581 0.285536 0.040785 Ni\n0.346173 0.692751 0.952568 Ni\n0.743679 0.484873 0.435411 Ni\n0.250914 0.498410 0.603849 Ni\n0.918532 0.840086 0.117950 Ni\n0.059203 0.117329 0.879174 Ni\n0.119892 0.243577 0.236612 Ni\n0.002827 0.000145 0.678928 Ni\n0.994544 0.989976 0.992023 O\n0.903914 0.817101 0.237298 O\n0.120809 0.238720 0.777594 O\n0.289528 0.581705 0.065315 O\n0.694417 0.389188 0.925644 O\n0.577810 0.159580 0.149343 O\n0.433613 0.865402 0.852351 O\n0.642910 0.288943 0.317371 O\n0.391581 0.775341 0.705886 O\n0.369905 0.736124 0.417401 O\n0.613248 0.226207 0.630376 O\n0.133881 0.264432 0.488332 O\n0.881746 0.758934 0.568965 O\n",
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{
"id": "mp-1045897",
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"structure_string": "Mg2 Ni9 O13\n1.0\n1.460419 4.888448 0.000000\n-1.460419 4.888448 0.000000\n0.000000 2.526888 15.998444\nMg Ni O\n2 9 13\ndirect\n0.783590 0.783590 0.228782 Mg\n0.216410 0.216410 0.771218 Mg\n0.500000 0.500000 0.500000 Ni\n0.352298 0.352298 0.040957 Ni\n0.647702 0.647702 0.959043 Ni\n0.248583 0.248583 0.418310 Ni\n0.751417 0.751417 0.581690 Ni\n0.061558 0.061558 0.124098 Ni\n0.938442 0.938442 0.875902 Ni\n0.004055 0.004055 0.332913 Ni\n0.995945 0.995945 0.667087 Ni\n0.000000 0.000000 0.000000 O\n0.135781 0.135781 0.228464 O\n0.864219 0.864219 0.771536 O\n0.704242 0.704242 0.071569 O\n0.295758 0.295758 0.928431 O\n0.413942 0.413942 0.148360 O\n0.586058 0.586058 0.851640 O\n0.369266 0.369266 0.309289 O\n0.630734 0.630734 0.690711 O\n0.616283 0.616283 0.387501 O\n0.383717 0.383717 0.612499 O\n0.871166 0.871166 0.462411 O\n0.128834 0.128834 0.537589 O\n",
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"formula_full": "Mg2 Ni9 O13",
"formula_reduced": "Mg2Ni9O13",
"formula_anonymous": "A2B9C13",
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"energy_per_atom": -6.3539319983333336,
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"updated_at": "2021-11-28T01:35:53.311000Z",
"spacegroup": 12
},
{
"id": "mp-1401310",
"created_at": "2022-09-04T14:42:29.038865Z",
"structure_string": "Mg1 Ni4 O8\n1.0\n1.452838 6.711578 0.000000\n-1.452838 6.711578 0.000000\n0.000000 6.011605 6.864863\nMg Ni O\n1 4 8\ndirect\n0.650644 0.650644 0.817851 Mg\n0.364264 0.364264 0.440829 Ni\n0.853799 0.853799 0.796412 Ni\n0.163197 0.163197 0.158082 Ni\n0.650630 0.650630 0.504823 Ni\n0.139257 0.139257 0.382248 O\n0.548171 0.548171 0.229487 O\n0.469568 0.469568 0.722171 O\n0.861743 0.861743 0.575954 O\n0.842894 0.842894 0.326616 O\n0.206641 0.206641 0.910224 O\n0.169103 0.169103 0.643753 O\n0.785251 0.785251 0.060903 O\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Mg",
"Ni",
"O"
],
"chemical_system": "Mg-Ni-O",
"density": 4.801082523324089,
"density_atomic": 0.09710456557786365,
"volume": 133.87630048739473,
"volume_molar": 6.201707122793445,
"formula_full": "Mg1 Ni4 O8",
"formula_reduced": "Mg(NiO2)4",
"formula_anonymous": "AB4C8",
"energy": -77.91044888,
"energy_per_atom": -5.9931114523076925,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:49.987000Z",
"spacegroup": 8
},
{
"id": "mp-755557",
"created_at": "2022-09-04T14:46:28.446865Z",
"structure_string": "Mg2 Ni4 O8\n1.0\n5.032124 -0.000082 -2.642073\n-1.387176 4.837321 -2.642156\n-0.056697 -0.075345 6.005441\nMg Ni O\n2 4 8\ndirect\n0.375003 0.625001 0.750004 Mg\n0.624997 0.374999 0.249996 Mg\n0.000000 0.000000 0.499999 Ni\n0.000000 0.500000 0.000000 Ni\n0.500000 0.000000 0.499999 Ni\n0.000000 0.000000 0.000000 Ni\n0.760726 0.786079 0.521459 O\n0.764636 0.239278 0.978548 O\n0.213920 0.239276 0.978543 O\n0.239274 0.213921 0.478542 O\n0.239277 0.764633 0.478547 O\n0.235364 0.760722 0.021452 O\n0.760723 0.235367 0.521454 O\n0.786080 0.760724 0.021457 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Mg",
"Ni",
"O"
],
"chemical_system": "Mg-Ni-O",
"density": 4.737860838257329,
"density_atomic": 0.09710002273036973,
"volume": 144.1812226849382,
"volume_molar": 6.201997271125736,
"formula_full": "Mg2 Ni4 O8",
"formula_reduced": "Mg(NiO2)2",
"formula_anonymous": "AB2C4",
"energy": -87.85264463,
"energy_per_atom": -6.275188902142857,
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"energy_uncorrected": -72.19264463,
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"is_magnetic": true,
"total_magnetization": 3.9982459,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:37.545000Z",
"spacegroup": 141
}
]
}