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{
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{
"id": "mp-1218274",
"created_at": "2022-09-04T14:43:17.071042Z",
"structure_string": "Sr1 La3 Mn1 O12\n1.0\n8.909350 -2.684796 0.000000\n8.909350 2.684796 0.000000\n8.100298 0.000000 4.579282\nSr La Mn O\n1 3 1 12\ndirect\n0.628263 0.628263 0.628263 Sr\n0.123797 0.123797 0.123797 La\n0.377566 0.377566 0.377566 La\n0.872400 0.872400 0.872400 La\n0.253460 0.253460 0.253460 Mn\n0.130737 0.622433 0.120275 O\n0.640896 0.113393 0.611607 O\n0.120275 0.130737 0.622433 O\n0.611607 0.640896 0.113393 O\n0.622433 0.120275 0.130737 O\n0.113393 0.611607 0.640896 O\n0.393756 0.337612 0.887572 O\n0.887517 0.866183 0.382535 O\n0.887572 0.393756 0.337612 O\n0.382535 0.887517 0.866183 O\n0.337612 0.887572 0.393756 O\n0.866183 0.382535 0.887517 O\n",
"nsites": 17,
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"elements": [
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"density": 5.694542785597967,
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"volume": 219.0709023277356,
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"formula_full": "Sr1 La3 Mn1 O12",
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"formula_anonymous": "ABC3D12",
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"updated_at": "2021-11-28T01:36:03.071000Z",
"spacegroup": 146
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{
"id": "mp-1174060",
"created_at": "2022-09-04T14:43:17.079407Z",
"structure_string": "Li5 Mn1 Co2 O8\n1.0\n1.458959 6.361859 0.000000\n-1.458959 6.361859 0.000000\n0.000000 6.191435 7.683464\nLi Mn Co O\n5 1 2 8\ndirect\n0.875287 0.875287 0.382365 Li\n0.626085 0.626085 0.127698 Li\n0.373915 0.373915 0.872302 Li\n0.124713 0.124713 0.617635 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n0.768598 0.768598 0.735162 Co\n0.231402 0.231402 0.264838 Co\n0.819840 0.819840 0.071419 O\n0.557504 0.557504 0.834291 O\n0.303543 0.303543 0.578413 O\n0.074148 0.074148 0.304216 O\n0.925852 0.925852 0.695784 O\n0.696457 0.696457 0.421587 O\n0.442496 0.442496 0.165709 O\n0.180160 0.180160 0.928581 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
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"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.9060107883378707,
"density_atomic": 0.11217751092149587,
"volume": 142.6310841501656,
"volume_molar": 5.368402909398139,
"formula_full": "Li5 Mn1 Co2 O8",
"formula_reduced": "Li5Mn(CoO4)2",
"formula_anonymous": "AB2C5D8",
"energy": -101.35990527,
"energy_per_atom": -6.334994079375,
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"updated_at": "2021-11-28T01:36:06.820000Z",
"spacegroup": 12
},
{
"id": "mp-1275523",
"created_at": "2022-09-04T14:43:17.296868Z",
"structure_string": "Li6 Mn2 Co4 O12\n1.0\n2.955165 0.099106 0.703340\n-0.935054 5.786931 1.341416\n-1.999753 -5.810838 10.842261\nLi Mn Co O\n6 2 4 12\ndirect\n0.999882 0.166457 0.333334 Li\n0.499836 0.666759 0.833374 Li\n0.998027 0.501059 0.003524 Li\n0.496572 0.002623 0.501711 Li\n0.503298 0.330496 0.164823 Li\n0.001792 0.832367 0.663211 Li\n0.500564 0.166784 0.833369 Mn\n0.999626 0.666660 0.333323 Mn\n0.012325 0.000247 0.999799 Co\n0.987666 0.333040 0.666866 Co\n0.494242 0.498683 0.502088 Co\n0.505734 0.834483 0.164537 Co\n0.017223 0.734009 0.493988 O\n0.480193 0.234326 0.994155 O\n0.982901 0.599177 0.172640 O\n0.519846 0.099198 0.672651 O\n0.018871 0.067162 0.156007 O\n0.463293 0.564471 0.660046 O\n0.536430 0.768955 0.006577 O\n0.980978 0.266212 0.510656 O\n0.458800 0.909262 0.325389 O\n0.966591 0.405936 0.825028 O\n0.541303 0.423686 0.341196 O\n0.034006 0.927944 0.841706 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.349336855611609,
"density_atomic": 0.10852277582554799,
"volume": 221.1517335179517,
"volume_molar": 5.549195285679646,
"formula_full": "Li6 Mn2 Co4 O12",
"formula_reduced": "Li3Mn(CoO3)2",
"formula_anonymous": "AB2C3D6",
"energy": -160.3449453,
"energy_per_atom": -6.6810393875,
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"updated_at": "2021-11-28T01:36:06.272000Z",
"spacegroup": 2
},
{
"id": "mp-1195896",
"created_at": "2022-09-04T14:43:17.132940Z",
"structure_string": "Rb8 H8 S8 O32\n1.0\n4.685441 0.000000 0.000000\n0.000000 14.684064 0.000000\n0.000000 7.731939 13.026468\nRb H S O\n8 8 8 32\ndirect\n0.359327 0.877295 0.915737 Rb\n0.140673 0.877295 0.415737 Rb\n0.640673 0.122705 0.084263 Rb\n0.859327 0.122705 0.584263 Rb\n0.702196 0.624616 0.336038 Rb\n0.797804 0.624616 0.836038 Rb\n0.297804 0.375384 0.663962 Rb\n0.202196 0.375384 0.163962 Rb\n0.192736 0.623582 0.137690 H\n0.307264 0.623582 0.637690 H\n0.807264 0.376418 0.862310 H\n0.692736 0.376418 0.362310 H\n0.808680 0.870062 0.111638 H\n0.691320 0.870062 0.611638 H\n0.191320 0.129938 0.888362 H\n0.308680 0.129938 0.388362 H\n0.759999 0.627974 0.078294 S\n0.740001 0.627974 0.578294 S\n0.240001 0.372026 0.921706 S\n0.259999 0.372026 0.421706 S\n0.216962 0.876242 0.173079 S\n0.283038 0.876242 0.673079 S\n0.783038 0.123758 0.826921 S\n0.716962 0.123758 0.326921 S\n0.996674 0.592251 0.166087 O\n0.503326 0.592251 0.666087 O\n0.003326 0.407749 0.833913 O\n0.496674 0.407749 0.333913 O\n0.517794 0.662497 0.117069 O\n0.982206 0.662497 0.617069 O\n0.482206 0.337503 0.882931 O\n0.017794 0.337503 0.382931 O\n0.881622 0.714686 0.983222 O\n0.618378 0.714686 0.483222 O\n0.118378 0.285314 0.016778 O\n0.381622 0.285314 0.516778 O\n0.694012 0.533443 0.072606 O\n0.805988 0.533443 0.572606 O\n0.305988 0.466557 0.927394 O\n0.194012 0.466557 0.427394 O\n0.113304 0.968601 0.176674 O\n0.386696 0.968601 0.676674 O\n0.886696 0.031399 0.823326 O\n0.613304 0.031399 0.323326 O\n0.495387 0.894865 0.122168 O\n0.004613 0.894865 0.622168 O\n0.504613 0.105135 0.877832 O\n0.995387 0.105135 0.377832 O\n0.204590 0.778059 0.273484 O\n0.295410 0.778059 0.773484 O\n0.795410 0.221941 0.726516 O\n0.704590 0.221941 0.226516 O\n0.014977 0.861542 0.096692 O\n0.485023 0.861542 0.596692 O\n0.985023 0.138458 0.903308 O\n0.514977 0.138458 0.403308 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
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"H",
"S",
"O"
],
"chemical_system": "H-O-Rb-S",
"density": 2.705638449661478,
"density_atomic": 0.06248339344278168,
"volume": 896.2381348778895,
"volume_molar": 9.637986076275922,
"formula_full": "Rb8 H8 S8 O32",
"formula_reduced": "RbHSO4",
"formula_anonymous": "ABCD4",
"energy": -335.97479932,
"energy_per_atom": -5.999549987857143,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:07.551000Z",
"spacegroup": 14
},
{
"id": "mp-1246745",
"created_at": "2022-09-04T14:43:17.137145Z",
"structure_string": "Mg2 Mn1 Al3 S8\n1.0\n6.277016 0.001208 3.622323\n2.094527 5.934111 3.620510\n0.001241 -0.001338 7.242494\nMg Mn Al S\n2 1 3 8\ndirect\n0.875135 0.874693 0.875074 Mg\n0.124888 0.125262 0.124930 Mg\n0.500013 0.000049 0.499950 Mn\n0.499967 0.500031 0.500033 Al\n0.499973 0.500020 -0.000030 Al\n0.999974 0.499988 0.500039 Al\n0.739896 0.733930 0.739990 S\n0.260669 0.265168 0.713438 S\n0.261894 0.714200 0.261960 S\n0.713653 0.265660 0.260278 S\n0.738105 0.285752 0.738059 S\n0.286424 0.734358 0.739676 S\n0.260071 0.266058 0.260023 S\n0.739342 0.734826 0.286581 S\n",
"nsites": 14,
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"elements": [
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"Mn",
"Al",
"S"
],
"chemical_system": "Al-Mg-Mn-S",
"density": 2.714831864337839,
"density_atomic": 0.05190041357061154,
"volume": 269.74736879413734,
"volume_molar": 11.603261603699476,
"formula_full": "Mg2 Mn1 Al3 S8",
"formula_reduced": "Mg2MnAl3S8",
"formula_anonymous": "AB2C3D8",
"energy": -75.6630347,
"energy_per_atom": -5.404502478571429,
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"updated_at": "2021-11-28T01:36:13.833000Z",
"spacegroup": 166
},
{
"id": "mp-552992",
"created_at": "2022-09-04T14:43:17.131579Z",
"structure_string": "Dy1 Bi2 Br1 O4\n1.0\n3.915038 0.000000 0.000000\n0.000000 3.915038 0.000000\n0.000000 0.000000 9.316221\nDy Bi Br O\n1 2 1 4\ndirect\n0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 0.268913 Bi\n0.500000 0.500000 0.731087 Bi\n0.000000 0.000000 0.500000 Br\n0.000000 0.500000 0.851452 O\n0.000000 0.500000 0.148548 O\n0.500000 0.000000 0.851452 O\n0.500000 0.000000 0.148548 O\n",
"nsites": 8,
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],
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"density": 8.423513003242995,
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"volume": 142.79458737857396,
"volume_molar": 10.74911381199865,
"formula_full": "Dy1 Bi2 Br1 O4",
"formula_reduced": "DyBi2BrO4",
"formula_anonymous": "ABC2D4",
"energy": -53.15319561,
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"updated_at": "2021-11-28T01:36:02.285000Z",
"spacegroup": 123
},
{
"id": "mp-1233710",
"created_at": "2022-09-04T14:43:17.154438Z",
"structure_string": "Ca1 Hf8 N8 O4\n1.0\n5.448149 -0.023873 0.007073\n2.726647 -4.862364 0.672009\n2.755328 2.948465 -10.780638\nCa Hf N O\n1 8 8 4\ndirect\n0.745723 0.376068 0.142261 Ca\n0.253862 0.214821 0.296062 Hf\n0.112211 0.019718 0.773454 Hf\n0.266302 0.553927 0.968540 Hf\n0.651547 0.185345 0.557000 Hf\n0.475935 0.709612 0.465549 Hf\n0.955016 0.815879 0.267276 Hf\n0.558000 0.938417 0.001358 Hf\n0.859882 0.609350 0.707432 Hf\n0.504746 0.025864 0.402527 N\n0.208922 0.360744 0.122322 N\n0.263224 0.604634 0.632831 N\n0.868419 0.236606 0.394449 N\n0.403102 0.777318 0.866926 N\n0.796871 0.916719 0.122209 N\n0.983029 0.185412 0.628013 N\n0.697408 0.111901 0.876103 N\n0.354370 0.785869 0.126401 O\n0.306972 0.580003 0.340850 O\n0.028119 0.467639 0.863118 O\n0.608680 0.864535 0.620590 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
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"Hf",
"N",
"O"
],
"chemical_system": "Ca-Hf-N-O",
"density": 9.95628833889195,
"density_atomic": 0.07658661107819387,
"volume": 274.1993633659974,
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"formula_full": "Ca1 Hf8 N8 O4",
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"formula_anonymous": "AB4C8D8",
"energy": -216.50983928,
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"spacegroup": 1
},
{
"id": "mp-1176787",
"created_at": "2022-09-04T14:43:17.139317Z",
"structure_string": "Li2 Co2 P4 O14\n1.0\n2.754269 7.630675 0.000000\n-2.754269 7.630675 0.000000\n0.000000 4.035568 7.135655\nLi Co P O\n2 2 4 14\ndirect\n0.403430 0.046820 0.680003 Li\n0.046820 0.403430 0.180003 Li\n0.008949 0.988112 0.998675 Co\n0.988112 0.008949 0.498675 Co\n0.539656 0.245882 0.856401 P\n0.245882 0.539656 0.356401 P\n0.753013 0.460940 0.647850 P\n0.460940 0.753013 0.147850 P\n0.709850 0.084735 0.698629 O\n0.706005 0.097008 0.005027 O\n0.330481 0.282833 0.436275 O\n0.282833 0.330481 0.936275 O\n0.947603 0.255790 0.788263 O\n0.885649 0.322093 0.483060 O\n0.097008 0.706005 0.505027 O\n0.084735 0.709850 0.198629 O\n0.722338 0.654724 0.092510 O\n0.497265 0.501667 0.754835 O\n0.501667 0.497265 0.254835 O\n0.654724 0.722338 0.592510 O\n0.322093 0.885649 0.983060 O\n0.255790 0.947603 0.288263 O\n",
"nsites": 22,
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"elements": [
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"P",
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],
"chemical_system": "Co-Li-O-P",
"density": 2.6553810283604515,
"density_atomic": 0.07334821174061516,
"volume": 299.9391461348733,
"volume_molar": 8.210344352083712,
"formula_full": "Li2 Co2 P4 O14",
"formula_reduced": "LiCoP2O7",
"formula_anonymous": "ABC2D7",
"energy": -159.5866101,
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"updated_at": "2021-11-28T01:36:10.850000Z",
"spacegroup": 9
},
{
"id": "mp-850881",
"created_at": "2022-09-04T14:43:17.143551Z",
"structure_string": "Li4 Mn6 B6 O18\n1.0\n1.997480 -7.794954 -4.071714\n5.866214 5.254057 -0.066515\n3.820598 -2.724425 3.968769\nLi Mn B O\n4 6 6 18\ndirect\n0.619814 0.161823 0.166722 Li\n0.046852 0.171510 0.499945 Li\n0.270629 0.485457 0.830429 Li\n0.396038 0.847876 0.836237 Li\n0.257008 0.118511 0.120904 Mn\n0.409659 0.214822 0.545763 Mn\n0.047644 0.534521 0.216681 Mn\n0.929718 0.490051 0.756535 Mn\n0.619022 0.798812 0.449985 Mn\n0.736948 0.843282 0.910132 Mn\n0.934219 0.141053 0.102533 B\n0.732448 0.192280 0.564134 B\n0.387593 0.530340 0.209415 B\n0.596320 0.463345 0.811872 B\n0.279074 0.802994 0.457252 B\n0.070346 0.869989 0.854795 B\n0.004424 0.063961 0.237457 O\n0.762141 0.019373 0.113281 O\n0.653758 0.997064 0.687548 O\n0.301163 0.336845 0.344270 O\n0.662243 0.269373 0.429210 O\n0.312044 0.611478 0.085471 O\n0.904526 0.313960 0.553386 O\n0.559383 0.640242 0.194359 O\n0.982161 0.667604 0.953133 O\n0.012908 0.336269 0.979119 O\n0.427527 0.365072 0.814909 O\n0.107283 0.693091 0.472307 O\n0.675741 0.365158 0.896881 O\n0.354622 0.721855 0.581196 O\n0.684505 0.665730 0.713534 O\n0.365503 0.996488 0.322397 O\n0.239140 0.968261 0.851758 O\n0.990925 0.968175 0.769785 O\n",
"nsites": 34,
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"elements": [
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"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.174179960460977,
"density_atomic": 0.09150644209777829,
"volume": 371.5585397110035,
"volume_molar": 6.581111255057979,
"formula_full": "Li4 Mn6 B6 O18",
"formula_reduced": "Li2Mn3(BO3)3",
"formula_anonymous": "A2B3C3D9",
"energy": -275.46641354,
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"spacegroup": 2
},
{
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},
{
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"volume": 146.57642015737525,
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"formula_full": "Na3 Mn2 Sb1 O6",
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},
{
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]
}