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{
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{
"id": "mp-766454",
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"structure_string": "Ti3 O6\n1.0\n1.490988 7.132615 0.000000\n-1.490988 7.132615 0.000000\n0.000000 0.161466 4.786697\nTi O\n3 6\ndirect\n0.343402 0.343402 0.519988 Ti\n0.656598 0.656598 0.480012 Ti\n0.000000 0.000000 0.000000 Ti\n0.437489 0.437489 0.818982 O\n0.776308 0.776308 0.700490 O\n0.098953 0.098953 0.688744 O\n0.901047 0.901047 0.311256 O\n0.223692 0.223692 0.299510 O\n0.562511 0.562511 0.181018 O\n",
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{
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"structure_string": "Li1 Ti1 Fe5 O8\n1.0\n-4.371981 0.004742 -4.453987\n4.367533 -4.368010 -0.011390\n-4.359661 -4.358532 -0.007416\nLi Ti Fe O\n1 1 5 8\ndirect\n0.214199 0.128199 0.650997 Li\n0.557540 0.004073 0.468454 Ti\n0.280788 0.124342 0.111318 Fe\n0.715244 0.857372 0.889158 Fe\n0.580173 0.562082 0.458150 Fe\n0.013468 0.505082 0.980556 Fe\n0.012105 0.504062 0.506074 Fe\n0.034622 0.742464 0.232589 O\n0.990380 0.224432 0.254413 O\n0.512124 0.245287 0.723672 O\n0.510727 0.244789 0.269265 O\n0.013052 0.277184 0.743333 O\n0.054097 0.779266 0.722598 O\n0.506405 0.771228 0.273449 O\n0.505076 0.769720 0.715974 O\n",
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{
"id": "mp-1234393",
"created_at": "2022-09-04T14:44:17.815839Z",
"structure_string": "Mg1 P4 H24 N8 O8\n1.0\n7.283795 -0.115866 -3.457786\n0.191294 10.162671 0.636609\n-0.119671 0.610858 6.975066\nMg P H N O\n1 4 24 8 8\ndirect\n0.994491 0.591766 0.411174 Mg\n0.871422 0.431752 0.815415 P\n0.140907 0.025943 0.653006 P\n0.126619 0.485019 0.088193 P\n0.864338 0.083142 0.372308 P\n0.971058 0.215262 0.826706 H\n0.019482 0.822441 0.642142 H\n0.087644 0.702584 0.120333 H\n0.902957 0.307510 0.300480 H\n0.843851 0.215307 0.961137 H\n0.193597 0.820119 0.587725 H\n0.170682 0.699488 0.934561 H\n0.809810 0.276514 0.472747 H\n0.335381 0.368639 0.845082 H\n0.720332 0.962225 0.695263 H\n0.633271 0.632933 0.183455 H\n0.317987 0.095757 0.364057 H\n0.290918 0.391822 0.580627 H\n0.758497 0.978005 0.957985 H\n0.655818 0.551518 0.417978 H\n0.274666 0.085219 0.099493 H\n0.514307 0.394143 0.776076 H\n0.539981 0.968731 0.756584 H\n0.479137 0.508916 0.186602 H\n0.499108 0.082658 0.304478 H\n0.390832 0.248336 0.735133 H\n0.690637 0.833066 0.861199 H\n0.461271 0.653613 0.258289 H\n0.356016 0.223453 0.206975 H\n0.869502 0.267720 0.839894 N\n0.151101 0.856570 0.689375 N\n0.162544 0.648441 0.068303 N\n0.818977 0.246476 0.344766 N\n0.384151 0.349876 0.736439 N\n0.677853 0.934710 0.817268 N\n0.557690 0.587143 0.261855 N\n0.362155 0.120775 0.243936 N\n0.899165 0.482015 0.612482 O\n0.127433 0.073763 0.841462 O\n0.105501 0.448939 0.298967 O\n0.866909 0.057863 0.165483 O\n0.700530 0.486307 0.820642 O\n0.309948 0.070578 0.616620 O\n0.288067 0.413239 0.078944 O\n0.728453 0.010641 0.444656 O\n",
"nsites": 45,
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],
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"density_atomic": 0.0884024637136735,
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"formula_full": "Mg1 P4 H24 N8 O8",
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"updated_at": "2021-11-28T01:36:27.018000Z",
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},
{
"id": "mp-1216314",
"created_at": "2022-09-04T14:48:08.482752Z",
"structure_string": "V1 Ni3\n1.0\n2.520488 0.000000 0.000000\n0.000000 2.520488 0.000000\n0.000000 0.000000 7.122372\nV Ni\n1 3\ndirect\n0.000000 0.000000 0.000000 V\n0.500000 0.500000 0.746980 Ni\n0.000000 0.000000 0.500000 Ni\n0.500000 0.500000 0.253020 Ni\n",
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"elements": [
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],
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"density": 8.331487511497707,
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"volume": 45.2474304613316,
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"formula_full": "V1 Ni3",
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"formula_anonymous": "AB3",
"energy": -26.80655368,
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"updated_at": "2021-11-28T01:38:31.689000Z",
"spacegroup": 123
},
{
"id": "mp-757668",
"created_at": "2022-09-04T14:45:24.867250Z",
"structure_string": "Li4 Mn3 Ni2 Sb3 O16\n1.0\n3.033859 5.355916 0.000000\n-3.033859 5.355916 0.000000\n0.000000 0.187131 9.745725\nLi Mn Ni Sb O\n4 3 2 3 16\ndirect\n0.663251 0.663251 0.124068 Li\n0.989099 0.989099 0.007095 Li\n0.994370 0.994370 0.494046 Li\n0.327101 0.327101 0.604107 Li\n0.831979 0.831979 0.783275 Mn\n0.168759 0.662303 0.285311 Mn\n0.662303 0.168759 0.285311 Mn\n0.672650 0.672650 0.497962 Ni\n0.343068 0.343068 0.020646 Ni\n0.338935 0.831192 0.784194 Sb\n0.831192 0.338935 0.784194 Sb\n0.170927 0.170927 0.285194 Sb\n0.321070 0.847132 0.398090 O\n0.515103 0.515103 0.664827 O\n0.654875 0.654875 0.902511 O\n0.011257 0.011257 0.677887 O\n0.008496 0.008496 0.186167 O\n0.847132 0.321070 0.398090 O\n0.509926 0.963209 0.665547 O\n0.963209 0.509926 0.665547 O\n0.156267 0.156267 0.897301 O\n0.845199 0.845199 0.389576 O\n0.035588 0.480179 0.161790 O\n0.480179 0.035588 0.161790 O\n0.326146 0.326146 0.399466 O\n0.168023 0.686434 0.896158 O\n0.478159 0.478159 0.175857 O\n0.686434 0.168023 0.896158 O\n",
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],
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"density": 4.882421235828101,
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"volume": 316.71840246360136,
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"formula_full": "Li4 Mn3 Ni2 Sb3 O16",
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{
"id": "mp-14503",
"created_at": "2022-09-04T14:45:21.354972Z",
"structure_string": "Er6 Cr2 B14\n1.0\n1.707494 -7.843681 0.000000\n1.707494 7.843681 0.000000\n0.000000 0.000000 9.290268\nEr Cr B\n6 2 14\ndirect\n0.758580 0.241420 0.250000 Er\n0.241420 0.758580 0.750000 Er\n0.894875 0.105125 0.559547 Er\n0.105125 0.894875 0.440453 Er\n0.105125 0.894875 0.059547 Er\n0.894875 0.105125 0.940453 Er\n0.947121 0.052879 0.250000 Cr\n0.052879 0.947121 0.750000 Cr\n0.542016 0.457984 0.250000 B\n0.457984 0.542016 0.750000 B\n0.520766 0.479234 0.904075 B\n0.479234 0.520766 0.095925 B\n0.479234 0.520766 0.404075 B\n0.520766 0.479234 0.595925 B\n0.631063 0.368937 0.848868 B\n0.368937 0.631063 0.151132 B\n0.727201 0.272799 0.967631 B\n0.272799 0.727201 0.032369 B\n0.272799 0.727201 0.467631 B\n0.727201 0.272799 0.532369 B\n0.631063 0.368937 0.651132 B\n0.368937 0.631063 0.348868 B\n",
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{
"id": "mp-1238179",
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"structure_string": "Yb4 H28 C16 O44\n1.0\n8.975164 0.000000 0.000000\n0.000000 8.975164 0.000000\n0.000000 0.000000 12.918639\nYb H C O\n4 28 16 44\ndirect\n0.000000 0.500000 0.968604 Yb\n0.000000 0.500000 0.468604 Yb\n0.500000 0.000000 0.531396 Yb\n0.500000 0.000000 0.031396 Yb\n0.000000 0.000000 0.884963 H\n0.500000 0.500000 0.384963 H\n0.500000 0.500000 0.615037 H\n0.000000 0.000000 0.115037 H\n0.026733 0.243566 0.643233 H\n0.973267 0.756434 0.643233 H\n0.743566 0.473267 0.143233 H\n0.256434 0.526733 0.143233 H\n0.473267 0.256434 0.856767 H\n0.526733 0.743566 0.856767 H\n0.756434 0.026733 0.356767 H\n0.243566 0.973267 0.356767 H\n0.030220 0.112350 0.752856 H\n0.969780 0.887650 0.752856 H\n0.612350 0.469780 0.252856 H\n0.387650 0.530220 0.252856 H\n0.469780 0.387650 0.747144 H\n0.530220 0.612350 0.747144 H\n0.887650 0.030220 0.247144 H\n0.112350 0.969780 0.247144 H\n0.907286 0.228277 0.783693 H\n0.092714 0.771723 0.783693 H\n0.728277 0.592714 0.283693 H\n0.271723 0.407286 0.283693 H\n0.592714 0.271723 0.716307 H\n0.407286 0.728277 0.716307 H\n0.771723 0.907286 0.216307 H\n0.228277 0.092714 0.216307 H\n0.285651 0.277788 0.944013 C\n0.714349 0.722212 0.944013 C\n0.777788 0.214349 0.444013 C\n0.222212 0.785651 0.444013 C\n0.214349 0.222212 0.555987 C\n0.785651 0.777788 0.555987 C\n0.722212 0.285651 0.055987 C\n0.277788 0.714349 0.055987 C\n0.215977 0.229746 0.049310 C\n0.784023 0.770254 0.049310 C\n0.729746 0.284023 0.549310 C\n0.270254 0.715977 0.549310 C\n0.284023 0.270254 0.450690 C\n0.715977 0.729746 0.450690 C\n0.770254 0.215977 0.950690 C\n0.229746 0.784023 0.950690 C\n0.951857 0.173409 0.722044 O\n0.048143 0.826591 0.722044 O\n0.673409 0.548143 0.222044 O\n0.326591 0.451857 0.222044 O\n0.548143 0.326591 0.777956 O\n0.451857 0.673409 0.777956 O\n0.826591 0.951857 0.277956 O\n0.173409 0.048143 0.277956 O\n0.000000 0.500000 0.776178 O\n0.000000 0.500000 0.276178 O\n0.500000 0.000000 0.723822 O\n0.500000 0.000000 0.223822 O\n0.222481 0.369428 0.888046 O\n0.777519 0.630572 0.888046 O\n0.869428 0.277519 0.388046 O\n0.130572 0.722481 0.388046 O\n0.277519 0.130572 0.611954 O\n0.722481 0.869428 0.611954 O\n0.630572 0.222481 0.111954 O\n0.369428 0.777519 0.111954 O\n0.415091 0.214521 0.925397 O\n0.584909 0.785479 0.925397 O\n0.714521 0.084909 0.425397 O\n0.285479 0.915091 0.425397 O\n0.084909 0.285479 0.574603 O\n0.915091 0.714521 0.574603 O\n0.785479 0.415091 0.074603 O\n0.214521 0.584909 0.074603 O\n0.289407 0.133348 0.100981 O\n0.710593 0.866652 0.100981 O\n0.633348 0.210593 0.600981 O\n0.366652 0.789407 0.600981 O\n0.210593 0.366652 0.399019 O\n0.789407 0.633348 0.399019 O\n0.866652 0.289407 0.899019 O\n0.133348 0.710593 0.899019 O\n0.095791 0.291697 0.072984 O\n0.904209 0.708303 0.072984 O\n0.791697 0.404209 0.572984 O\n0.208303 0.595791 0.572984 O\n0.404209 0.208303 0.427016 O\n0.595791 0.791697 0.427016 O\n0.708303 0.095791 0.927016 O\n0.291697 0.904209 0.927016 O\n",
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{
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"structure_string": "Mn3 Ni1 N1\n1.0\n3.838489 0.000000 0.000000\n0.000000 3.838489 0.000000\n0.000000 0.000000 3.838489\nMn Ni N\n3 1 1\ndirect\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 N\n",
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{
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"structure_string": "Li4 Mn6 P6 O24\n1.0\n6.307201 6.039051 0.000000\n-6.307201 6.039051 0.000000\n0.000000 3.055390 5.939282\nLi Mn P O\n4 6 6 24\ndirect\n0.500000 0.500000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.990030 0.009970 0.750000 Li\n0.009970 0.990030 0.250000 Li\n0.062782 0.380122 0.362362 Mn\n0.380122 0.062782 0.862362 Mn\n0.273696 0.726304 0.750000 Mn\n0.726304 0.273696 0.250000 Mn\n0.619878 0.937218 0.137638 Mn\n0.937218 0.619878 0.637638 Mn\n0.123178 0.337944 0.874696 P\n0.337944 0.123178 0.374696 P\n0.707470 0.292530 0.750000 P\n0.292530 0.707470 0.250000 P\n0.662056 0.876822 0.625304 P\n0.876822 0.662056 0.125304 P\n0.158110 0.159551 0.903114 O\n0.159551 0.158110 0.403114 O\n0.396037 0.043971 0.190124 O\n0.043971 0.396037 0.690124 O\n0.005724 0.674248 0.895203 O\n0.674248 0.005724 0.395203 O\n0.462172 0.278449 0.309957 O\n0.278449 0.462172 0.809957 O\n0.534295 0.275308 0.733056 O\n0.275308 0.534295 0.233056 O\n0.733326 0.174753 0.962355 O\n0.174753 0.733326 0.462355 O\n0.266674 0.825247 0.037645 O\n0.825247 0.266674 0.537645 O\n0.724692 0.465705 0.766944 O\n0.465705 0.724692 0.266944 O\n0.537828 0.721551 0.690043 O\n0.721551 0.537828 0.190043 O\n0.325752 0.994276 0.604797 O\n0.994276 0.325752 0.104797 O\n0.956029 0.603963 0.309876 O\n0.603963 0.956029 0.809876 O\n0.841890 0.840449 0.096886 O\n0.840449 0.841890 0.596886 O\n",
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"elements": [
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],
"chemical_system": "Li-Mn-O-P",
"density": 3.4030065464430157,
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"volume": 452.4486645200469,
"volume_molar": 6.811773861034352,
"formula_full": "Li4 Mn6 P6 O24",
"formula_reduced": "Li2Mn3(PO4)3",
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"energy_uncorrected": -288.83076965,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:29.825000Z",
"spacegroup": 15
},
{
"id": "mp-25455",
"created_at": "2022-09-04T14:41:24.994580Z",
"structure_string": "Li8 Cr4 P4 C4 O28\n1.0\n-5.020285 6.389122 -0.137933\n-5.020277 -6.389116 -0.137936\n-4.716277 0.000005 8.333923\nLi Cr P C O\n8 4 4 4 28\ndirect\n0.726264 0.724808 0.774147 Li\n0.226265 0.224808 0.774147 Li\n0.773735 0.775191 0.225854 Li\n0.273734 0.275191 0.225854 Li\n0.525192 0.023735 0.225853 Li\n0.025191 0.523734 0.225854 Li\n0.974807 0.476263 0.774148 Li\n0.474809 0.976265 0.774146 Li\n0.307850 0.557849 0.343610 Cr\n0.192150 0.942150 0.656391 Cr\n0.807854 0.057856 0.343624 Cr\n0.692143 0.442142 0.656377 Cr\n0.054123 0.804123 0.419300 P\n0.554123 0.304124 0.419300 P\n0.445877 0.695878 0.580700 P\n0.945877 0.195877 0.580700 P\n0.482237 0.732237 0.058515 C\n0.982237 0.232237 0.058515 C\n0.017764 0.767764 0.941485 C\n0.517764 0.267764 0.941485 C\n0.334312 0.584312 0.119588 O\n0.834313 0.084315 0.119584 O\n0.165688 0.915689 0.880412 O\n0.665688 0.415686 0.880416 O\n0.971992 0.721992 0.832127 O\n0.471991 0.221991 0.832129 O\n0.528008 0.778008 0.167872 O\n0.028009 0.278009 0.167871 O\n0.584926 0.834926 0.412847 O\n0.084928 0.334929 0.412846 O\n0.915074 0.665074 0.587153 O\n0.415072 0.165072 0.587154 O\n0.198165 0.948163 0.441828 O\n0.698164 0.448163 0.441827 O\n0.301835 0.551838 0.558172 O\n0.801836 0.051838 0.558173 O\n0.070782 0.320782 0.912354 O\n0.570783 0.820783 0.912353 O\n0.429219 0.179219 0.087646 O\n0.929218 0.679218 0.087647 O\n0.545473 0.603540 0.676236 O\n0.045474 0.103540 0.676235 O\n0.353539 0.795474 0.676235 O\n0.853539 0.295472 0.676237 O\n0.146462 0.704526 0.323765 O\n0.646462 0.204528 0.323763 O\n0.954527 0.896462 0.323764 O\n0.454526 0.396461 0.323765 O\n",
"nsites": 48,
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"elements": [
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"Cr",
"P",
"C",
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],
"chemical_system": "C-Cr-Li-O-P",
"density": 2.7019274829051216,
"density_atomic": 0.08840808643318752,
"volume": 542.9367599340017,
"volume_molar": 6.811753316876846,
"formula_full": "Li8 Cr4 P4 C4 O28",
"formula_reduced": "Li2CrPCO7",
"formula_anonymous": "ABCD2E7",
"energy": -367.42674371,
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"formation_energy": null,
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"energy_uncorrected": -340.19474371,
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"updated_at": "2021-11-28T01:35:18.288000Z",
"spacegroup": 11
},
{
"id": "mp-1222686",
"created_at": "2022-09-04T14:41:19.381622Z",
"structure_string": "Li1 Cu1 Ru2 Rh2 O8\n1.0\n-2.830189 3.131141 4.467422\n2.830189 -3.131141 4.467422\n2.830189 3.131141 -4.467422\nLi Cu Ru Rh O\n1 1 2 2 8\ndirect\n0.379910 0.379910 0.000000 Li\n0.131963 0.631963 0.500000 Cu\n0.750020 0.027241 0.277221 Ru\n0.750020 0.472799 0.722779 Ru\n0.751609 0.998932 0.752677 Rh\n0.246255 0.998932 0.247323 Rh\n0.982797 0.766308 0.216489 O\n0.549818 0.766308 0.783511 O\n0.978388 0.739171 0.760784 O\n0.978388 0.217604 0.239216 O\n0.482014 0.230870 0.251144 O\n0.979727 0.230870 0.748856 O\n0.519545 0.250187 0.730642 O\n0.519545 0.788903 0.269358 O\n",
"nsites": 14,
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"elements": [
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"Ru",
"Rh",
"O"
],
"chemical_system": "Cu-Li-O-Rh-Ru",
"density": 6.359120186994687,
"density_atomic": 0.08840829236378071,
"volume": 158.35618611875313,
"volume_molar": 6.811737450170638,
"formula_full": "Li1 Cu1 Ru2 Rh2 O8",
"formula_reduced": "LiCuRu2(RhO4)2",
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"updated_at": "2021-11-28T01:35:13.122000Z",
"spacegroup": 44
},
{
"id": "mp-1245625",
"created_at": "2022-09-04T14:41:16.298977Z",
"structure_string": "Mg1 Zn2 N2\n1.0\n3.347331 -0.000005 0.000002\n-1.673670 2.898880 0.000000\n0.000003 0.000002 5.828350\nMg Zn N\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.666667 0.333334 0.345766 Zn\n0.333333 0.666666 0.654234 Zn\n0.666667 0.333333 0.769369 N\n0.333333 0.666667 0.230631 N\n",
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],
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"volume": 56.55540891783828,
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"formula_full": "Mg1 Zn2 N2",
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}
]
}