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{
"id": "mp-768726",
"created_at": "2022-09-04T14:41:04.016639Z",
"structure_string": "Li24 Mn5 Cr7 O36\n1.0\n5.016280 0.000000 0.000000\n-0.816739 9.706659 0.000000\n-2.423329 -1.833041 12.914141\nLi Mn Cr O\n24 5 7 36\ndirect\n0.167868 0.999832 0.833733 Li\n0.051547 0.000937 0.613940 Li\n0.001851 0.749935 0.250829 Li\n0.332909 0.749661 0.915400 Li\n0.046036 0.498748 0.112002 Li\n0.378598 0.500076 0.779008 Li\n0.165969 0.500639 0.332723 Li\n0.499040 0.499323 0.998820 Li\n0.287114 0.499841 0.555386 Li\n0.336635 0.250081 0.416128 Li\n0.498680 0.999812 0.500208 Li\n0.281816 0.000496 0.051865 Li\n0.613776 0.999333 0.719724 Li\n0.384151 0.000778 0.281467 Li\n0.717206 0.999407 0.946933 Li\n0.666048 0.750315 0.583591 Li\n0.713873 0.499144 0.444994 Li\n0.833397 0.499967 0.667317 Li\n0.619939 0.500428 0.222196 Li\n0.953226 0.501477 0.888581 Li\n0.669964 0.249968 0.082424 Li\n0.833644 0.000763 0.166794 Li\n0.003711 0.249992 0.749322 Li\n0.947747 0.999490 0.385761 Li\n0.110234 0.250062 0.972494 Mn\n0.111612 0.751369 0.472316 Mn\n0.443186 0.250047 0.639242 Mn\n0.777031 0.749299 0.806411 Mn\n0.776322 0.250036 0.305661 Mn\n0.219904 0.750100 0.692585 Cr\n0.227914 0.250006 0.193186 Cr\n0.562080 0.249712 0.859889 Cr\n0.439855 0.748609 0.135513 Cr\n0.561409 0.750497 0.361057 Cr\n0.894487 0.249949 0.526438 Cr\n0.890987 0.750354 0.031156 Cr\n0.998421 0.860784 0.928288 O\n0.066391 0.634822 0.786235 O\n0.996757 0.361342 0.429307 O\n0.148544 0.363264 0.644833 O\n0.263880 0.363397 0.882179 O\n0.333580 0.862405 0.593903 O\n0.068088 0.136351 0.284495 O\n0.186962 0.139014 0.524514 O\n0.401515 0.136393 0.951241 O\n0.134996 0.863175 0.140688 O\n0.259623 0.864354 0.381345 O\n0.478996 0.862465 0.810243 O\n0.329575 0.136331 0.735440 O\n0.198471 0.637093 0.025827 O\n0.401868 0.636347 0.451034 O\n0.520890 0.638608 0.691522 O\n0.335158 0.637320 0.236749 O\n0.665425 0.638351 0.904632 O\n0.330295 0.361299 0.096062 O\n0.662687 0.361075 0.762730 O\n0.482118 0.363151 0.311492 O\n0.597568 0.363955 0.548999 O\n0.815582 0.363321 0.978181 O\n0.662831 0.861623 0.263062 O\n0.520380 0.138614 0.191234 O\n0.734977 0.136348 0.617914 O\n0.854181 0.138848 0.857997 O\n0.592172 0.865909 0.051285 O\n0.813012 0.862217 0.477066 O\n0.934290 0.863366 0.716209 O\n0.662981 0.136677 0.402247 O\n0.741304 0.634660 0.115390 O\n0.858638 0.638336 0.357268 O\n0.000848 0.637990 0.570882 O\n0.930584 0.363725 0.215419 O\n0.996647 0.136583 0.068988 O\n",
"nsites": 72,
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"elements": [
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"Mn",
"Cr",
"O"
],
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"density": 3.6475106051550354,
"density_atomic": 0.11450262145104873,
"volume": 628.806564317664,
"volume_molar": 5.25939116824023,
"formula_full": "Li24 Mn5 Cr7 O36",
"formula_reduced": "Li24Mn5Cr7O36",
"formula_anonymous": "A5B7C24D36",
"energy": -497.14148254,
"energy_per_atom": -6.904742813055556,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:12.347000Z",
"spacegroup": 1
},
{
"id": "mp-755308",
"created_at": "2022-09-04T14:40:57.858983Z",
"structure_string": "Li2 Cu1 Ni1 O4\n1.0\n2.934105 0.000000 0.000000\n0.000000 4.992991 0.000000\n0.000000 1.604795 4.769157\nLi Cu Ni O\n2 1 1 4\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Ni\n0.000000 0.755322 0.737685 O\n0.500000 0.245307 0.715837 O\n0.000000 0.244678 0.262315 O\n0.500000 0.754693 0.284163 O\n",
"nsites": 8,
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"elements": [
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"O"
],
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"density": 4.756191881020035,
"density_atomic": 0.11450169948468679,
"volume": 69.86795860676202,
"volume_molar": 5.25943351679718,
"formula_full": "Li2 Cu1 Ni1 O4",
"formula_reduced": "Li2CuNiO4",
"formula_anonymous": "ABC2D4",
"energy": -44.84657793,
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"updated_at": "2021-11-28T01:35:09.006000Z",
"spacegroup": 10
},
{
"id": "mp-849528",
"created_at": "2022-09-04T14:47:28.058908Z",
"structure_string": "Li12 Fe4 O16\n1.0\n-4.118957 4.118957 4.118957\n4.118957 -4.118957 4.118957\n4.118957 4.118957 -4.118957\nLi Fe O\n12 4 16\ndirect\n0.254432 0.505762 0.505762 Li\n0.251330 0.251330 0.745568 Li\n0.000000 0.748670 0.494238 Li\n0.494238 0.748670 0.000000 Li\n0.505762 0.254432 0.505762 Li\n0.251330 0.745568 0.251330 Li\n0.494238 0.000000 0.748670 Li\n0.748670 0.000000 0.494238 Li\n0.505762 0.505762 0.254432 Li\n0.745568 0.251330 0.251330 Li\n0.748670 0.494238 0.000000 Li\n0.000000 0.494238 0.748670 Li\n0.000000 0.000000 0.264533 Fe\n0.000000 0.264533 0.000000 Fe\n0.264533 0.000000 0.000000 Fe\n0.735467 0.735467 0.735467 Fe\n0.000000 0.228233 0.474739 O\n0.228233 0.000000 0.474739 O\n0.228233 0.474739 0.000000 O\n0.525261 0.753494 0.525261 O\n0.246506 0.771767 0.771767 O\n0.000000 0.000000 0.775874 O\n0.000000 0.775874 0.000000 O\n0.224126 0.224126 0.224126 O\n0.474739 0.228233 0.000000 O\n0.474739 0.000000 0.228233 O\n0.525261 0.525261 0.753494 O\n0.771767 0.771767 0.246506 O\n0.775874 0.000000 0.000000 O\n0.000000 0.474739 0.228233 O\n0.753494 0.525261 0.525261 O\n0.771767 0.246506 0.771767 O\n",
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"elements": [
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"Fe",
"O"
],
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"density": 3.342529324073076,
"density_atomic": 0.11447962879880758,
"volume": 279.52571418831604,
"volume_molar": 5.260447490254902,
"formula_full": "Li12 Fe4 O16",
"formula_reduced": "Li3FeO4",
"formula_anonymous": "AB3C4",
"energy": -193.69907004,
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"updated_at": "2021-11-28T01:38:14.984000Z",
"spacegroup": 217
},
{
"id": "mp-769075",
"created_at": "2022-09-04T14:40:22.714452Z",
"structure_string": "Li4 Cu2 H28 C8 N12 O16\n1.0\n12.966334 0.000000 0.000000\n0.000000 3.518611 0.000000\n0.000000 1.715756 13.402962\nLi Cu H C N O\n4 2 28 8 12 16\ndirect\n0.094367 0.714452 0.364277 Li\n0.405633 0.714452 0.864277 Li\n0.594367 0.285548 0.135723 Li\n0.905633 0.285548 0.635723 Li\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.586352 0.087414 0.935485 H\n0.585285 0.261989 0.822527 H\n0.787813 0.712009 0.375790 H\n0.149070 0.390066 0.833411 H\n0.241831 0.495318 0.760022 H\n0.741831 0.504682 0.739978 H\n0.487677 0.815216 0.323759 H\n0.649070 0.609934 0.666589 H\n0.337061 0.873610 0.393286 H\n0.837061 0.126390 0.106714 H\n0.085285 0.738011 0.677473 H\n0.987677 0.184784 0.176241 H\n0.086352 0.912586 0.564515 H\n0.287813 0.287991 0.124210 H\n0.712187 0.712009 0.875790 H\n0.913648 0.087414 0.435485 H\n0.012323 0.815216 0.823759 H\n0.914715 0.261989 0.322527 H\n0.162939 0.873610 0.893286 H\n0.662939 0.126390 0.606714 H\n0.350930 0.390066 0.333411 H\n0.512323 0.184784 0.676241 H\n0.258169 0.495318 0.260022 H\n0.758169 0.504682 0.239978 H\n0.850930 0.609934 0.166589 H\n0.212187 0.287991 0.624210 H\n0.414715 0.738011 0.177473 H\n0.413648 0.912586 0.064515 H\n0.633328 0.754467 0.345222 C\n0.229035 0.083267 0.001552 C\n0.729035 0.916733 0.498448 C\n0.133328 0.245533 0.154778 C\n0.866672 0.754467 0.845222 C\n0.270965 0.083267 0.501552 C\n0.770965 0.916733 0.998448 C\n0.366672 0.245533 0.654778 C\n0.855642 0.983371 0.047379 N\n0.719894 0.778906 0.406214 N\n0.542148 0.839289 0.376928 N\n0.042148 0.160711 0.123072 N\n0.219894 0.221094 0.093786 N\n0.355642 0.016629 0.452621 N\n0.644358 0.983371 0.547379 N\n0.780106 0.778906 0.906214 N\n0.957852 0.839289 0.876928 N\n0.457852 0.160711 0.623072 N\n0.280106 0.221094 0.593786 N\n0.144358 0.016629 0.952621 N\n0.321802 0.035147 0.970282 O\n0.538231 0.167179 0.878715 O\n0.350232 0.349218 0.742070 O\n0.669633 0.414553 0.722158 O\n0.169633 0.585447 0.777842 O\n0.850232 0.650782 0.757930 O\n0.038231 0.832821 0.621285 O\n0.821802 0.964853 0.529718 O\n0.178198 0.035147 0.470282 O\n0.961769 0.167179 0.378715 O\n0.149768 0.349218 0.242070 O\n0.830367 0.414553 0.222158 O\n0.330367 0.585447 0.277842 O\n0.649768 0.650782 0.257930 O\n0.461769 0.832821 0.121285 O\n0.678198 0.964853 0.029718 O\n",
"nsites": 70,
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"elements": [
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"Cu",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Cu-H-Li-N-O",
"density": 1.9096780452257454,
"density_atomic": 0.11447451000462196,
"volume": 611.4898416876711,
"volume_molar": 5.260682714218959,
"formula_full": "Li4 Cu2 H28 C8 N12 O16",
"formula_reduced": "Li2CuH14C4(N3O4)2",
"formula_anonymous": "AB2C4D6E8F14",
"energy": -431.31647271,
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"updated_at": "2021-11-28T01:34:51.904000Z",
"spacegroup": 14
},
{
"id": "mp-1175955",
"created_at": "2022-09-04T14:39:35.710255Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n-5.884025 0.000000 0.000000\n2.706996 5.873735 0.000000\n-0.032807 -0.133722 -8.088610\nLi Mn Co O\n9 2 5 16\ndirect\n0.235743 0.495543 0.010128 Li\n0.868986 0.252273 0.748933 Li\n0.620571 0.747742 0.254370 Li\n0.999898 0.007369 0.489322 Li\n0.380220 0.250371 0.744250 Li\n0.757862 0.491009 0.010996 Li\n0.127381 0.745715 0.252275 Li\n0.505563 0.007911 0.490559 Li\n0.874832 0.252415 0.252190 Li\n0.002973 0.006165 0.005020 Mn\n0.629462 0.751284 0.749196 Mn\n0.237119 0.490865 0.493903 Co\n0.509871 0.007859 0.004832 Co\n0.126304 0.748526 0.747325 Co\n0.745810 0.492876 0.496638 Co\n0.371668 0.249844 0.249796 Co\n0.885926 0.236977 0.996332 O\n0.509034 0.989077 0.766030 O\n0.258626 0.492827 0.263003 O\n0.632091 0.739671 0.514025 O\n0.981786 0.973735 0.756909 O\n0.353042 0.226680 0.005288 O\n0.714946 0.478073 0.264198 O\n0.138819 0.741310 0.514799 O\n0.651030 0.774077 0.993209 O\n0.281333 0.531337 0.744262 O\n0.021417 0.011135 0.235223 O\n0.355997 0.255681 0.486741 O\n0.742760 0.511746 0.742180 O\n0.118500 0.760016 0.983154 O\n0.490528 0.010643 0.230271 O\n0.869898 0.269245 0.504645 O\n",
"nsites": 32,
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"elements": [
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"Mn",
"Co",
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],
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"density": 4.294627695817412,
"density_atomic": 0.11446882478422449,
"volume": 279.5520969165229,
"volume_molar": 5.260943991826446,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.83887436,
"energy_per_atom": -6.52621482375,
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"updated_at": "2021-11-28T01:34:30.436000Z",
"spacegroup": 1
},
{
"id": "mp-768924",
"created_at": "2022-09-04T14:42:09.925362Z",
"structure_string": "Li24 Mn5 Cr7 O36\n1.0\n5.016831 0.000000 0.000000\n-0.818917 9.704317 0.000000\n-2.404462 -1.823840 12.919800\nLi Mn Cr O\n24 5 7 36\ndirect\n0.166846 0.000088 0.833249 Li\n0.052139 0.001019 0.614116 Li\n0.999778 0.750399 0.250268 Li\n0.336028 0.750231 0.916803 Li\n0.045778 0.497790 0.110868 Li\n0.382211 0.500623 0.780620 Li\n0.167110 0.499491 0.333197 Li\n0.500333 0.499566 0.000004 Li\n0.283726 0.499923 0.553304 Li\n0.333364 0.250105 0.416033 Li\n0.494761 0.001191 0.499197 Li\n0.286287 0.001197 0.053836 Li\n0.616208 0.999262 0.720475 Li\n0.380862 0.000251 0.280176 Li\n0.712852 0.999112 0.947011 Li\n0.670443 0.749692 0.584033 Li\n0.717282 0.499907 0.446374 Li\n0.830416 0.500900 0.665999 Li\n0.617614 0.500633 0.220715 Li\n0.951625 0.501029 0.888856 Li\n0.666432 0.250165 0.081925 Li\n0.835700 0.999182 0.166472 Li\n0.003339 0.249821 0.750797 Li\n0.952492 0.999529 0.385901 Li\n0.113009 0.251559 0.973878 Mn\n0.109337 0.748661 0.471854 Mn\n0.221321 0.249435 0.194508 Mn\n0.443170 0.249363 0.638433 Mn\n0.776753 0.750560 0.805950 Mn\n0.227598 0.749761 0.693352 Cr\n0.562755 0.249526 0.860083 Cr\n0.442243 0.750700 0.141213 Cr\n0.561135 0.751448 0.363667 Cr\n0.771726 0.248020 0.303079 Cr\n0.894499 0.251401 0.528344 Cr\n0.892364 0.749049 0.025896 Cr\n0.998135 0.861439 0.928370 O\n0.067682 0.636408 0.784088 O\n0.994167 0.361441 0.429416 O\n0.144427 0.361937 0.643439 O\n0.264052 0.363543 0.882253 O\n0.329286 0.860998 0.595747 O\n0.074402 0.134481 0.283827 O\n0.193070 0.138044 0.524226 O\n0.401363 0.136116 0.951337 O\n0.151122 0.862900 0.142462 O\n0.259011 0.864798 0.382226 O\n0.480873 0.862896 0.811124 O\n0.329812 0.136525 0.735807 O\n0.181902 0.637635 0.023806 O\n0.401898 0.636293 0.451079 O\n0.520928 0.638687 0.690864 O\n0.337850 0.638591 0.238197 O\n0.661933 0.636732 0.901872 O\n0.335711 0.361581 0.095405 O\n0.662848 0.361087 0.762462 O\n0.470821 0.362634 0.308392 O\n0.592704 0.364997 0.548887 O\n0.815837 0.363049 0.978146 O\n0.665408 0.863233 0.264470 O\n0.523277 0.138481 0.190552 O\n0.734497 0.136262 0.617083 O\n0.854631 0.138690 0.858839 O\n0.600575 0.864740 0.048758 O\n0.810928 0.861627 0.476694 O\n0.929465 0.864136 0.715011 O\n0.671038 0.137697 0.403407 O\n0.732614 0.635913 0.117099 O\n0.861749 0.637679 0.357099 O\n0.996115 0.636336 0.569278 O\n0.931327 0.363511 0.216371 O\n0.999001 0.138292 0.071419 O\n",
"nsites": 72,
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"elements": [
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],
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"density": 3.6463923208288924,
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"volume": 628.9994082201249,
"volume_molar": 5.261004130914297,
"formula_full": "Li24 Mn5 Cr7 O36",
"formula_reduced": "Li24Mn5Cr7O36",
"formula_anonymous": "A5B7C24D36",
"energy": -497.12658943,
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"updated_at": "2021-11-28T01:35:38.774000Z",
"spacegroup": 1
},
{
"id": "mp-637575",
"created_at": "2022-09-04T14:40:36.707946Z",
"structure_string": "Al1 Cr3 B4\n1.0\n2.938826 0.000000 0.000000\n0.000000 2.942869 0.000000\n0.000000 0.000000 8.080964\nAl Cr B\n1 3 4\ndirect\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.702086 Cr\n0.000000 0.000000 0.297914 Cr\n0.000000 0.500000 0.000000 Cr\n0.500000 0.000000 0.107945 B\n0.500000 0.500000 0.223062 B\n0.500000 0.000000 0.892055 B\n0.500000 0.500000 0.776938 B\n",
"nsites": 8,
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"elements": [
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],
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"density": 5.374775033486165,
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"volume": 69.88886307994977,
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"energy_per_atom": -6.905036954027778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -450.09766069,
"band_gap": 1.0202,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 29.0051635,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:17.004000Z",
"spacegroup": 1
},
{
"id": "mp-625181",
"created_at": "2022-09-04T14:39:58.746811Z",
"structure_string": "Cu2 H4 O4\n1.0\n5.641258 1.478555 0.000000\n-5.641258 1.478555 0.000000\n0.000000 0.252965 5.237890\nCu H O\n2 4 4\ndirect\n0.220749 0.864514 0.715393 Cu\n0.864514 0.220749 0.215393 Cu\n0.555617 0.517629 0.571031 H\n0.517629 0.555617 0.071031 H\n0.965727 0.234515 0.695528 H\n0.234515 0.965727 0.195528 H\n0.585448 0.465587 0.738151 O\n0.465587 0.585448 0.238151 O\n0.845257 0.262930 0.788375 O\n0.262930 0.845257 0.288375 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Cu",
"H",
"O"
],
"chemical_system": "Cu-H-O",
"density": 3.7081226960696445,
"density_atomic": 0.11444588556987897,
"volume": 87.37754048741357,
"volume_molar": 5.261998480778035,
"formula_full": "Cu2 H4 O4",
"formula_reduced": "Cu(HO)2",
"formula_anonymous": "AB2C2",
"energy": -51.93221526000001,
"energy_per_atom": -5.193221526,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.18421526,
"band_gap": 0.1940000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9974544,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.766000Z",
"spacegroup": 9
}
]
}