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{
"id": "mp-802479",
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"structure_string": "Li14 Mn2 O8 F4\n1.0\n5.428000 0.000000 0.000000\n-2.487755 -5.215282 0.000000\n0.494126 2.679187 -9.662131\nLi Mn O F\n14 2 8 4\ndirect\n0.053415 0.199008 0.765303 Li\n0.484910 0.123536 0.252024 Li\n0.531671 0.434368 0.611224 Li\n0.967878 0.565616 0.883636 Li\n0.053963 0.233515 0.556161 Li\n0.527737 0.249018 0.041752 Li\n0.958137 0.306617 0.335840 Li\n0.473826 0.814229 0.941495 Li\n0.957837 0.726766 0.469359 Li\n0.988875 0.395501 0.109921 Li\n0.492545 0.590235 0.382984 Li\n0.474603 0.843159 0.727292 Li\n0.004138 0.846090 0.252627 Li\n0.527673 0.689161 0.171893 Li\n0.003096 0.922978 0.039372 Mn\n0.503934 0.008119 0.493415 Mn\n0.249354 0.566525 0.598026 O\n0.293036 0.841382 0.198346 O\n0.160194 0.836909 0.963384 O\n0.670325 0.879157 0.434385 O\n0.696160 0.523332 0.108381 O\n0.340219 0.160960 0.539390 O\n0.827241 0.114471 0.060449 O\n0.776664 0.452291 0.389025 O\n0.835184 0.883031 0.710564 F\n0.290092 0.497854 0.891213 F\n0.684763 0.139031 0.786577 F\n0.172531 0.157141 0.285962 F\n",
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"formula_full": "Li14 Mn2 O8 F4",
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"spacegroup": 1
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{
"id": "mp-755841",
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"structure_string": "Na4 Ni8 O16\n1.0\n2.858299 0.000000 0.000000\n0.000000 8.810783 0.000000\n0.000000 0.000000 10.860907\nNa Ni O\n4 8 16\ndirect\n0.750000 0.740816 0.665797 Na\n0.250000 0.759184 0.165797 Na\n0.750000 0.240816 0.834203 Na\n0.250000 0.259184 0.334203 Na\n0.750000 0.561839 0.887939 Ni\n0.750000 0.586323 0.405171 Ni\n0.250000 0.913677 0.905171 Ni\n0.250000 0.938161 0.387939 Ni\n0.750000 0.061839 0.612061 Ni\n0.750000 0.086323 0.094829 Ni\n0.250000 0.413677 0.594829 Ni\n0.250000 0.438161 0.112061 Ni\n0.250000 0.536414 0.298191 O\n0.750000 0.573015 0.076846 O\n0.250000 0.619243 0.518535 O\n0.250000 0.699109 0.847235 O\n0.750000 0.800891 0.347235 O\n0.750000 0.880757 0.018535 O\n0.250000 0.926985 0.576846 O\n0.750000 0.963586 0.798191 O\n0.250000 0.036414 0.201809 O\n0.750000 0.073015 0.423154 O\n0.250000 0.119243 0.981465 O\n0.250000 0.199109 0.652765 O\n0.750000 0.300891 0.152765 O\n0.750000 0.380757 0.481465 O\n0.250000 0.426985 0.923154 O\n0.750000 0.463586 0.701809 O\n",
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"volume": 273.5194770599306,
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"formula_full": "Na4 Ni8 O16",
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"energy": -161.26248640999998,
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"updated_at": "2021-11-28T01:36:30.463000Z",
"spacegroup": 62
},
{
"id": "mp-1378345",
"created_at": "2022-09-04T14:40:41.300907Z",
"structure_string": "Li4 Ti3 Ni3 O12\n1.0\n2.817053 7.212682 0.000000\n-2.817053 7.212682 0.000000\n0.000000 0.644088 5.288470\nLi Ti Ni O\n4 3 3 12\ndirect\n0.826627 0.173373 0.000000 Li\n0.165594 0.500730 0.331255 Li\n0.080839 0.919161 0.500000 Li\n0.499270 0.834406 0.668745 Li\n0.913234 0.748335 0.846072 Ti\n0.251665 0.086766 0.153928 Ti\n0.588733 0.411267 0.500000 Ti\n0.332631 0.667369 0.000000 Ni\n0.664712 0.005597 0.337574 Ni\n0.994403 0.335288 0.662426 Ni\n0.255569 0.604085 0.697485 O\n0.652463 0.498551 0.788556 O\n0.174247 0.014847 0.871626 O\n0.077732 0.412874 0.971486 O\n0.587126 0.922268 0.028514 O\n0.985153 0.825753 0.128374 O\n0.501449 0.347537 0.211444 O\n0.395915 0.744431 0.302515 O\n0.922655 0.257316 0.367370 O\n0.318848 0.158723 0.450736 O\n0.841277 0.681152 0.549264 O\n0.751515 0.079735 0.643072 O\n",
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"elements": [
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"volume": 214.90763435897827,
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"formula_full": "Li4 Ti3 Ni3 O12",
"formula_reduced": "Li4Ti3(NiO4)3",
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"energy": -158.66268918999998,
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},
{
"id": "mp-752963",
"created_at": "2022-09-04T14:43:07.795523Z",
"structure_string": "Li4 Ti3 Ni3 O12\n1.0\n-5.326107 -0.123902 0.001462\n0.706080 7.175139 -2.809723\n0.001662 -0.005954 -5.634103\nLi Ti Ni O\n4 3 3 12\ndirect\n0.669500 0.664954 0.172016 Li\n0.335633 0.328565 0.834406 Li\n0.166525 0.667336 0.916613 Li\n0.995562 0.006143 0.495209 Li\n0.820816 0.323809 0.086766 Ti\n0.512959 0.010546 0.738460 Ti\n0.165089 0.664776 0.409999 Ti\n0.667171 0.667129 0.664925 Ni\n0.329313 0.332549 0.335288 Ni\n0.002836 0.000147 0.002448 Ni\n0.969403 0.521895 0.744431 O\n0.878331 0.813255 0.347537 O\n0.795262 0.851333 0.825753 O\n0.695401 0.152846 0.922268 O\n0.646462 0.176888 0.410539 O\n0.538521 0.479688 0.007904 O\n0.453698 0.522515 0.490527 O\n0.365962 0.813377 0.602156 O\n0.299518 0.842211 0.077345 O\n0.216151 0.139811 0.681152 O\n0.118742 0.193404 0.152440 O\n0.023815 0.493490 0.248485 O\n",
"nsites": 22,
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"elements": [
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],
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"density_atomic": 0.10236979168477613,
"volume": 214.9071482703009,
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"formula_full": "Li4 Ti3 Ni3 O12",
"formula_reduced": "Li4Ti3(NiO4)3",
"formula_anonymous": "A3B3C4D12",
"energy": -160.24663307999998,
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},
{
"id": "mp-1032624",
"created_at": "2022-09-04T14:47:20.418854Z",
"structure_string": "Mg6 Fe1 Cu1 O8\n1.0\n8.566950 0.000000 0.000000\n0.000000 4.271295 0.000000\n0.000000 0.000000 4.271295\nMg Fe Cu O\n6 1 1 8\ndirect\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.252295 0.000000 0.500000 Mg\n0.747705 0.000000 0.500000 Mg\n0.252295 0.500000 0.000000 Mg\n0.747705 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Fe\n0.500000 0.000000 0.000000 Cu\n0.243645 0.000000 0.000000 O\n0.756355 0.000000 0.000000 O\n0.250811 0.500000 0.500000 O\n0.749189 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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],
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"volume": 156.29510149212433,
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"formula_full": "Mg6 Fe1 Cu1 O8",
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"formula_anonymous": "ABC6D8",
"energy": -102.77805406,
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"updated_at": "2021-11-28T01:38:00.028000Z",
"spacegroup": 123
},
{
"id": "mp-9158",
"created_at": "2022-09-04T14:41:46.366470Z",
"structure_string": "Li1 Cu1 O2\n1.0\n1.367628 2.930921 0.000000\n-1.367628 2.930921 0.000000\n0.000000 2.693152 4.873931\nLi Cu O\n1 1 2\ndirect\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Cu\n0.416035 0.416035 0.253499 O\n0.583965 0.583965 0.746501 O\n",
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"elements": [
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],
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"formula_full": "Li1 Cu1 O2",
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"updated_at": "2021-11-28T01:35:24.531000Z",
"spacegroup": 12
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{
"id": "mp-1037944",
"created_at": "2022-09-04T14:47:26.220189Z",
"structure_string": "Ca1 Mg30 C1 O32\n1.0\n8.549718 0.000000 0.000000\n0.000000 8.549718 0.000000\n0.000000 0.000000 8.552448\nCa Mg C O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 Ca\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.254817 0.254817 0.000000 Mg\n0.254817 0.745183 0.000000 Mg\n0.745183 0.254817 0.000000 Mg\n0.745183 0.745183 0.000000 Mg\n0.250544 0.250544 0.500000 Mg\n0.250544 0.749456 0.500000 Mg\n0.749456 0.250544 0.500000 Mg\n0.749456 0.749456 0.500000 Mg\n0.000000 0.253208 0.252639 Mg\n0.000000 0.746792 0.252639 Mg\n0.500000 0.251994 0.248552 Mg\n0.500000 0.748006 0.248552 Mg\n0.000000 0.253208 0.747361 Mg\n0.000000 0.746792 0.747361 Mg\n0.500000 0.251994 0.751448 Mg\n0.500000 0.748006 0.751448 Mg\n0.253208 0.000000 0.252639 Mg\n0.251994 0.500000 0.248552 Mg\n0.746792 0.000000 0.252639 Mg\n0.748006 0.500000 0.248552 Mg\n0.253208 0.000000 0.747361 Mg\n0.251994 0.500000 0.751448 Mg\n0.746792 0.000000 0.747361 Mg\n0.748006 0.500000 0.751448 Mg\n0.500000 0.500000 0.000000 C\n0.000000 0.000000 0.262271 O\n0.000000 0.500000 0.251660 O\n0.500000 0.000000 0.251660 O\n0.500000 0.500000 0.252026 O\n0.000000 0.000000 0.737729 O\n0.000000 0.500000 0.748340 O\n0.500000 0.000000 0.748340 O\n0.500000 0.500000 0.747974 O\n0.250388 0.250388 0.249354 O\n0.250388 0.749612 0.249354 O\n0.749612 0.250388 0.249354 O\n0.749612 0.749612 0.249354 O\n0.250388 0.250388 0.750646 O\n0.250388 0.749612 0.750646 O\n0.749612 0.250388 0.750646 O\n0.749612 0.749612 0.750646 O\n0.000000 0.262729 0.000000 O\n0.000000 0.737271 0.000000 O\n0.500000 0.250468 0.000000 O\n0.500000 0.749532 0.000000 O\n0.000000 0.252260 0.500000 O\n0.000000 0.747740 0.500000 O\n0.500000 0.251049 0.500000 O\n0.500000 0.748951 0.500000 O\n0.262729 0.000000 0.000000 O\n0.250468 0.500000 0.000000 O\n0.737271 0.000000 0.000000 O\n0.749532 0.500000 0.000000 O\n0.252260 0.000000 0.500000 O\n0.251049 0.500000 0.500000 O\n0.747740 0.000000 0.500000 O\n0.748951 0.500000 0.500000 O\n",
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"volume": 625.1640889853793,
"volume_molar": 5.882540846823624,
"formula_full": "Ca1 Mg30 C1 O32",
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"energy": -402.13268917,
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},
{
"id": "mp-1222973",
"created_at": "2022-09-04T14:44:56.184712Z",
"structure_string": "Mg4 Al4 Si2 H8 O18\n1.0\n-5.361167 -0.004111 0.023451\n-2.674233 4.642697 0.015062\n0.004296 -0.035134 -14.121596\nMg Al Si H O\n4 4 2 8 18\ndirect\n0.316825 0.683587 0.263730 Mg\n0.668903 0.334755 0.763020 Mg\n0.988082 0.352769 0.262998 Mg\n0.997898 0.664930 0.762343 Mg\n0.320122 0.345954 0.459547 Al\n0.670899 0.675097 0.959160 Al\n0.644195 0.026354 0.264307 Al\n0.341679 0.991482 0.764182 Al\n0.976970 0.016395 0.461760 Si\n0.013814 0.005004 0.961489 Si\n0.677830 0.317257 0.124983 H\n0.037184 0.284961 0.625298 H\n0.335111 0.304942 0.904411 H\n0.650835 0.721994 0.404899 H\n0.643634 0.019127 0.624629 H\n0.307854 0.700139 0.624586 H\n0.342011 0.995166 0.125032 H\n0.948797 0.732373 0.125686 H\n0.651923 0.711278 0.336128 O\n0.028584 0.998218 0.843346 O\n0.030450 0.298477 0.695328 O\n0.778455 0.326025 0.999505 O\n0.645136 0.000872 0.694496 O\n0.341803 0.330204 0.334985 O\n0.919320 0.776077 0.999285 O\n0.329096 0.689527 0.694237 O\n0.655490 0.327524 0.194561 O\n0.335217 0.309406 0.835552 O\n0.646043 0.689184 0.834556 O\n0.959564 0.021521 0.343718 O\n0.662037 0.100676 0.505493 O\n0.954463 0.717771 0.195657 O\n0.070725 0.247178 0.499510 O\n0.215103 0.696086 0.499351 O\n0.329763 0.918989 0.005350 O\n0.339486 0.015299 0.194984 O\n",
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},
{
"id": "mp-24231",
"created_at": "2022-09-04T14:41:59.000212Z",
"structure_string": "Ni1 H12 Cl2 O6\n1.0\n3.530826 5.159491 0.000000\n-3.530826 5.159491 0.000000\n0.000000 3.563339 5.629831\nNi H Cl O\n1 12 2 6\ndirect\n0.000000 0.000000 0.000000 Ni\n0.735262 0.735262 0.832658 H\n0.264738 0.264738 0.167342 H\n0.816042 0.816042 0.550968 H\n0.183958 0.183958 0.449032 H\n0.672959 0.211194 0.776601 H\n0.788806 0.327041 0.223399 H\n0.327041 0.788806 0.223399 H\n0.211194 0.672959 0.776601 H\n0.414720 0.800971 0.724657 H\n0.800971 0.414720 0.724657 H\n0.199029 0.585280 0.275343 H\n0.585280 0.199029 0.275343 H\n0.725312 0.725312 0.158146 Cl\n0.274688 0.274688 0.841854 Cl\n0.715885 0.715885 0.701634 O\n0.284115 0.284115 0.298366 O\n0.238091 0.832053 0.747115 O\n0.167947 0.761909 0.252885 O\n0.832053 0.238091 0.747115 O\n0.761909 0.167947 0.252885 O\n",
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{
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{
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}