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{
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"results": [
{
"id": "mp-5787",
"created_at": "2022-09-04T14:48:09.235668Z",
"structure_string": "Sr2 Cu2 O4\n1.0\n1.822219 -8.127319 0.000000\n1.822219 8.127319 0.000000\n0.000000 0.000000 3.974263\nSr Cu O\n2 2 4\ndirect\n0.667410 0.332590 0.250000 Sr\n0.332590 0.667410 0.750000 Sr\n0.062165 0.937835 0.750000 Cu\n0.937835 0.062165 0.250000 Cu\n0.820381 0.179619 0.250000 O\n0.179619 0.820381 0.750000 O\n0.944842 0.055158 0.750000 O\n0.055158 0.944842 0.250000 O\n",
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"elements": [
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"O"
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"density": 5.167573150857569,
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"volume": 117.71572347282628,
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"formula_full": "Sr2 Cu2 O4",
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},
{
"id": "mp-1200199",
"created_at": "2022-09-04T14:48:09.027592Z",
"structure_string": "K4 Be4 Ni2 O12 F16\n1.0\n-0.089726 0.002583 6.514760\n7.797885 -0.005371 -2.516205\n-0.007510 11.145764 0.002596\nK Be Ni O F\n4 4 2 12 16\ndirect\n0.367053 0.617955 0.151426 K\n0.632626 0.882072 0.651433 K\n0.632939 0.382075 0.848564 K\n0.367354 0.117964 0.348546 K\n0.252529 0.578915 0.848266 Be\n0.748106 0.921153 0.348094 Be\n0.747551 0.421156 0.151719 Be\n0.251963 0.078926 0.651905 Be\n0.999946 0.500012 0.500077 Ni\n0.000040 0.000058 0.999973 Ni\n0.015796 0.325029 0.403280 O\n0.984232 0.174966 0.903747 O\n0.984190 0.674676 0.596551 O\n0.015744 0.825030 0.096265 O\n0.097225 0.642336 0.371575 O\n0.902731 0.857828 0.871127 O\n0.902525 0.357387 0.628636 O\n0.097241 0.142274 0.128844 O\n0.230143 0.460751 0.583149 O\n0.770046 0.039113 0.083157 O\n0.770277 0.539244 0.416952 O\n0.229985 0.960944 0.916791 O\n0.436774 0.591882 0.758428 F\n0.563466 0.908176 0.258393 F\n0.563194 0.408157 0.241587 F\n0.436462 0.091825 0.741592 F\n0.029635 0.565763 0.786546 F\n0.970277 0.933899 0.286545 F\n0.970329 0.434285 0.213441 F\n0.029683 0.066119 0.713415 F\n0.330918 0.738248 0.936308 F\n0.668815 0.761780 0.436155 F\n0.669030 0.261782 0.063686 F\n0.331181 0.238227 0.563855 F\n0.231743 0.421192 0.937145 F\n0.768814 0.078981 0.437248 F\n0.768257 0.578838 0.062844 F\n0.231179 0.920984 0.562733 F\n",
"nsites": 38,
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],
"chemical_system": "Be-F-K-Ni-O",
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"density_atomic": 0.06741135913794187,
"volume": 563.7032168753892,
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"formula_full": "K4 Be4 Ni2 O12 F16",
"formula_reduced": "K2Be2Ni(O3F4)2",
"formula_anonymous": "AB2C2D6E8",
"energy": -180.27796744,
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"updated_at": "2021-11-28T01:38:25.669000Z",
"spacegroup": 14
},
{
"id": "mp-1246731",
"created_at": "2022-09-04T14:48:09.057200Z",
"structure_string": "Sr6 Co2 N6\n1.0\n7.591787 -0.002088 0.000000\n-3.797702 6.575198 0.000000\n0.000000 0.000000 5.277654\nSr Co N\n6 2 6\ndirect\n0.916274 0.638012 0.250000 Sr\n0.721906 0.083853 0.250000 Sr\n0.361897 0.278284 0.250000 Sr\n0.083726 0.361988 0.750000 Sr\n0.278094 0.916147 0.750000 Sr\n0.638103 0.721716 0.750000 Sr\n0.666685 0.333352 0.750000 Co\n0.333315 0.666648 0.250000 Co\n0.885686 0.576750 0.750000 N\n0.691059 0.114186 0.750000 N\n0.423234 0.309066 0.750000 N\n0.114314 0.423250 0.250000 N\n0.308941 0.885814 0.250000 N\n0.576766 0.690934 0.250000 N\n",
"nsites": 14,
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"elements": [
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"Co",
"N"
],
"chemical_system": "Co-N-Sr",
"density": 4.587043819574314,
"density_atomic": 0.05314999962911617,
"volume": 263.40545809393836,
"volume_molar": 11.330462468528415,
"formula_full": "Sr6 Co2 N6",
"formula_reduced": "Sr3CoN3",
"formula_anonymous": "AB3C3",
"energy": -83.76180162,
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"updated_at": "2021-11-28T01:38:32.251000Z",
"spacegroup": 176
},
{
"id": "mp-1245327",
"created_at": "2022-09-04T14:48:09.059642Z",
"structure_string": "Cr32 O48\n1.0\n10.045989 0.364719 -0.393689\n0.346060 10.309521 -0.757160\n-0.384967 -0.735475 10.095292\nCr O\n32 48\ndirect\n0.214661 0.555304 0.098056 Cr\n0.683751 0.917306 0.645481 Cr\n0.289502 0.444724 0.801407 Cr\n0.800282 0.156602 0.747349 Cr\n0.742634 0.316185 0.400645 Cr\n0.834470 0.605247 0.863134 Cr\n0.121085 0.822156 0.125281 Cr\n0.842973 0.576134 0.517763 Cr\n0.281181 0.877520 0.872163 Cr\n0.688717 0.793285 0.365757 Cr\n0.034545 0.725051 0.384636 Cr\n0.068136 0.636649 0.721304 Cr\n0.492076 0.075053 0.400301 Cr\n0.566621 0.904735 0.886508 Cr\n0.761433 0.337700 0.029657 Cr\n0.433091 0.121373 0.742343 Cr\n0.306385 0.528814 0.544679 Cr\n0.391186 0.313568 0.296757 Cr\n0.296549 0.313955 0.004068 Cr\n0.321550 0.805847 0.582805 Cr\n0.622126 0.402027 0.697483 Cr\n0.046416 0.023587 0.619999 Cr\n0.595135 0.665993 0.644049 Cr\n0.645996 0.109365 0.171975 Cr\n0.344071 0.070912 0.110597 Cr\n0.003018 0.338060 0.602094 Cr\n0.172475 0.044715 0.404187 Cr\n0.851329 0.860500 0.975053 Cr\n0.385639 0.665455 0.324935 Cr\n0.856156 0.588187 0.143107 Cr\n0.559923 0.539408 0.969849 Cr\n0.051431 0.149297 0.906840 Cr\n0.222465 0.693786 0.437547 O\n0.679649 0.502442 0.122624 O\n0.618564 0.358852 0.888729 O\n0.913085 0.518475 0.695687 O\n0.433850 0.238110 0.119506 O\n0.439648 0.144543 0.570020 O\n0.747300 0.266711 0.623401 O\n0.188160 0.179562 0.042175 O\n0.645440 0.572215 0.807186 O\n0.047393 0.651226 0.181223 O\n0.160834 0.457766 0.638573 O\n0.992892 0.688786 0.557790 O\n0.150371 0.439982 0.936589 O\n0.244345 0.725169 0.728047 O\n0.243568 0.984462 0.573486 O\n0.636253 0.961276 0.460643 O\n0.778304 0.711249 0.030819 O\n0.315452 0.261044 0.817938 O\n0.404015 0.025064 0.913344 O\n0.991383 0.721219 0.886666 O\n0.508607 0.005008 0.206552 O\n0.842117 0.665423 0.332598 O\n0.714853 0.742531 0.541277 O\n0.565568 0.228011 0.350672 O\n0.114999 0.982973 0.807810 O\n0.313822 0.480123 0.257948 O\n0.444784 0.649134 0.517301 O\n0.916610 0.405358 0.444765 O\n0.499501 0.857844 0.688479 O\n0.628132 0.072852 0.772593 O\n0.859540 0.175104 0.928264 O\n0.758897 0.249775 0.192777 O\n0.690446 0.977068 0.022771 O\n0.730411 0.812697 0.803462 O\n0.037887 0.913935 0.428518 O\n0.305387 0.139913 0.314128 O\n0.050863 0.165426 0.493475 O\n0.465450 0.781371 0.925329 O\n0.877699 0.465462 0.976756 O\n0.855114 0.000858 0.657466 O\n0.380918 0.487424 0.992479 O\n0.284215 0.716897 0.169994 O\n0.963153 0.915437 0.127504 O\n0.993292 0.202155 0.733510 O\n0.666357 0.494510 0.544097 O\n0.537666 0.731142 0.281686 O\n0.428790 0.453081 0.681232 O\n0.234416 0.922780 0.053415 O\n",
"nsites": 80,
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"elements": [
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"O"
],
"chemical_system": "Cr-O",
"density": 3.892824894478775,
"density_atomic": 0.07712046114979887,
"volume": 1037.3381954317922,
"volume_molar": 7.808745785768303,
"formula_full": "Cr32 O48",
"formula_reduced": "Cr2O3",
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"energy": -698.8272979899999,
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"updated_at": "2021-11-28T01:38:33.566000Z",
"spacegroup": 1
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{
"id": "mp-22812",
"created_at": "2022-09-04T14:48:09.182006Z",
"structure_string": "In8 Ir4\n1.0\n0.000000 4.957755 9.070551\n2.739628 0.000000 9.070551\n2.739628 4.957755 0.000000\nIn Ir\n8 4\ndirect\n0.592954 0.907046 0.592954 In\n0.907046 0.592954 0.907046 In\n0.914507 0.914507 0.085493 In\n0.342954 0.657046 0.342954 In\n0.085493 0.085493 0.914507 In\n0.164507 0.164507 0.335493 In\n0.657046 0.342954 0.657046 In\n0.335493 0.335493 0.164507 In\n0.620160 0.620160 0.879840 Ir\n0.370160 0.370160 0.629840 Ir\n0.879840 0.879840 0.620160 Ir\n0.629840 0.629840 0.370160 Ir\n",
"nsites": 12,
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"volume": 246.39978390030507,
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"formula_full": "In8 Ir4",
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"spacegroup": 70
},
{
"id": "mp-1096142",
"created_at": "2022-09-04T14:48:09.203223Z",
"structure_string": "La2 Hg1 Ir1\n1.0\n-5.661446 6.233446 9.264917\n5.661446 -6.233446 9.264917\n5.661446 6.233446 -9.264917\nLa Hg Ir\n2 1 1\ndirect\n0.000000 0.214596 0.214596 La\n0.000000 0.785404 0.785404 La\n0.000000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Ir\n",
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"formula_full": "La2 Hg1 Ir1",
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{
"id": "mp-721624",
"created_at": "2022-09-04T14:48:09.261424Z",
"structure_string": "Ca20 P12 H4 O52\n1.0\n6.935924 0.000000 0.000000\n0.000000 9.502809 0.000000\n0.000000 9.493839 16.450223\nCa P H O\n20 12 4 52\ndirect\n0.500330 0.833897 0.920201 Ca\n0.000330 0.166103 0.579799 Ca\n0.499670 0.166103 0.079799 Ca\n0.999670 0.833897 0.420201 Ca\n0.998092 0.832815 0.912964 Ca\n0.498092 0.167185 0.587036 Ca\n0.001908 0.167185 0.087036 Ca\n0.501908 0.832815 0.412964 Ca\n0.753486 0.246879 0.253212 Ca\n0.253486 0.753121 0.246788 Ca\n0.246514 0.753121 0.746788 Ca\n0.746514 0.246879 0.753212 Ca\n0.243600 0.252948 0.876579 Ca\n0.743600 0.747052 0.623421 Ca\n0.756400 0.747052 0.123421 Ca\n0.256400 0.252948 0.376579 Ca\n0.256512 0.493611 0.126636 Ca\n0.756512 0.506389 0.373364 Ca\n0.743488 0.506389 0.873364 Ca\n0.243488 0.493611 0.626636 Ca\n0.754874 0.469756 0.065985 P\n0.254874 0.530244 0.434015 P\n0.245126 0.530244 0.934015 P\n0.745126 0.469756 0.565985 P\n0.755470 0.898132 0.235047 P\n0.255470 0.101868 0.264953 P\n0.244530 0.101868 0.764953 P\n0.744530 0.898132 0.735047 P\n0.251542 0.868398 0.050853 P\n0.751542 0.131602 0.449147 P\n0.748458 0.131602 0.949147 P\n0.248458 0.868398 0.550853 P\n0.942730 0.500129 0.249946 H\n0.442730 0.499871 0.250054 H\n0.057270 0.499871 0.750054 H\n0.557270 0.500129 0.749946 H\n0.760023 0.656594 0.007843 O\n0.260023 0.343406 0.492157 O\n0.239977 0.343406 0.992157 O\n0.739977 0.656594 0.507843 O\n0.260041 0.171941 0.171514 O\n0.760041 0.828059 0.328486 O\n0.739959 0.828059 0.828486 O\n0.239959 0.171941 0.671514 O\n0.745744 0.015060 0.914043 O\n0.245744 0.984940 0.585957 O\n0.254256 0.984940 0.085957 O\n0.754256 0.015060 0.414043 O\n0.736642 0.378295 0.017118 O\n0.236642 0.621705 0.482882 O\n0.263358 0.621705 0.982882 O\n0.763358 0.378295 0.517118 O\n0.742587 0.087676 0.188828 O\n0.242587 0.912324 0.311172 O\n0.257413 0.912324 0.811172 O\n0.757413 0.087676 0.688828 O\n0.232311 0.965475 0.956291 O\n0.732311 0.034525 0.543709 O\n0.767689 0.034525 0.043709 O\n0.267689 0.965475 0.456291 O\n0.581887 0.421498 0.125528 O\n0.081887 0.578502 0.374472 O\n0.418113 0.578502 0.874472 O\n0.918113 0.421498 0.625528 O\n0.579044 0.832451 0.209645 O\n0.079044 0.167549 0.290355 O\n0.420956 0.167549 0.790355 O\n0.920956 0.832451 0.709645 O\n0.081242 0.746608 0.086826 O\n0.581242 0.253392 0.413174 O\n0.918758 0.253392 0.913174 O\n0.418758 0.746608 0.586826 O\n0.941626 0.406875 0.117791 O\n0.441626 0.593125 0.382209 O\n0.058374 0.593125 0.882209 O\n0.558374 0.406875 0.617791 O\n0.939709 0.852148 0.204916 O\n0.439709 0.147852 0.295084 O\n0.060291 0.147852 0.795084 O\n0.560291 0.852148 0.704916 O\n0.440435 0.767269 0.071020 O\n0.940435 0.232731 0.428980 O\n0.559565 0.232731 0.928980 O\n0.059565 0.767269 0.571020 O\n0.801033 0.500884 0.249750 O\n0.301033 0.499116 0.250250 O\n0.198967 0.499116 0.750250 O\n0.698967 0.500884 0.749750 O\n",
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"volume": 1084.2467167226937,
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"formula_full": "Ca20 P12 H4 O52",
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"energy": -659.5603209000001,
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{
"id": "mp-19419",
"created_at": "2022-09-04T14:48:09.330495Z",
"structure_string": "Li1 Fe1 O2\n1.0\n4.842287 -1.441680 0.000000\n4.842287 1.441680 0.000000\n4.413060 0.000000 2.459897\nLi Fe O\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Fe\n0.240420 0.240420 0.240420 O\n0.759580 0.759580 0.759580 O\n",
"nsites": 4,
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"formula_full": "Li1 Fe1 O2",
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{
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{
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{
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}