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{
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{
"id": "mp-690542",
"created_at": "2022-09-04T14:47:01.297272Z",
"structure_string": "Li4 W1 O5\n1.0\n-3.390254 3.390254 2.027133\n3.390254 -3.390254 2.027133\n3.390254 3.390254 -2.027133\nLi W O\n4 1 5\ndirect\n0.816284 0.395252 0.210324 Li\n0.605960 0.816284 0.421032 Li\n0.395252 0.184928 0.578968 Li\n0.184928 0.605960 0.789676 Li\n0.986457 0.986457 0.000000 W\n0.274589 0.918212 0.186654 O\n0.087934 0.274589 0.356377 O\n0.918212 0.731557 0.643623 O\n0.731557 0.087934 0.813346 O\n0.501409 0.501409 0.000000 O\n",
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"formula_full": "Li4 W1 O5",
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{
"id": "mp-1221161",
"created_at": "2022-09-04T14:47:01.298077Z",
"structure_string": "Na8 Si10 Sn4 O34\n1.0\n2.648531 10.557972 0.000000\n-2.648531 10.557972 0.000000\n0.000000 4.804921 13.121723\nNa Si Sn O\n8 10 4 34\ndirect\n0.768419 0.793759 0.913940 Na\n0.206241 0.231581 0.086060 Na\n0.231514 0.207298 0.585147 Na\n0.792702 0.768486 0.414853 Na\n0.306012 0.764251 0.827763 Na\n0.235749 0.693988 0.172237 Na\n0.693745 0.238131 0.671727 Na\n0.761869 0.306255 0.328273 Na\n0.382443 0.385007 0.948053 Si\n0.614993 0.617557 0.051947 Si\n0.619748 0.614573 0.550696 Si\n0.385427 0.380252 0.449304 Si\n0.752377 0.247623 0.000000 Si\n0.250752 0.749248 0.500000 Si\n0.316679 0.338831 0.774189 Si\n0.661169 0.683321 0.225811 Si\n0.681875 0.661666 0.725532 Si\n0.338334 0.318125 0.274468 Si\n0.837514 0.847341 0.112709 Sn\n0.152659 0.162486 0.887291 Sn\n0.158281 0.156873 0.388764 Sn\n0.843127 0.841719 0.611236 Sn\n0.646041 0.580926 0.170713 O\n0.419074 0.353959 0.829287 O\n0.354906 0.420009 0.328943 O\n0.579991 0.645094 0.671057 O\n0.525159 0.133670 0.022913 O\n0.866330 0.474841 0.977087 O\n0.473033 0.868528 0.476914 O\n0.131472 0.526967 0.523086 O\n0.341509 0.933444 0.024120 O\n0.066556 0.658491 0.975880 O\n0.659779 0.065893 0.475860 O\n0.934107 0.340221 0.524140 O\n0.866843 0.021640 0.083676 O\n0.978360 0.133157 0.916324 O\n0.132838 0.977866 0.416656 O\n0.022134 0.867162 0.583344 O\n0.521333 0.403518 0.942226 O\n0.596482 0.478667 0.057774 O\n0.480540 0.595594 0.557609 O\n0.404406 0.519460 0.442391 O\n0.341073 0.173577 0.860307 O\n0.826423 0.658927 0.139693 O\n0.657273 0.826950 0.639900 O\n0.173050 0.342727 0.360100 O\n0.476378 0.808430 0.826675 O\n0.191570 0.523622 0.173325 O\n0.522286 0.192701 0.673466 O\n0.807299 0.477714 0.326534 O\n0.367355 0.986747 0.251551 O\n0.013253 0.632645 0.748449 O\n0.631812 0.013904 0.249107 O\n0.986096 0.368188 0.750893 O\n0.108558 0.986749 0.212449 O\n0.013251 0.891442 0.787551 O\n",
"nsites": 56,
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"elements": [
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],
"chemical_system": "Na-O-Si-Sn",
"density": 3.357046627521736,
"density_atomic": 0.07631002561650219,
"volume": 733.8485283890391,
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"formula_full": "Na8 Si10 Sn4 O34",
"formula_reduced": "Na4Si5Sn2O17",
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"energy": -395.52626389,
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"band_gap": 0.3552000000000002,
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"updated_at": "2021-11-28T01:37:52.993000Z",
"spacegroup": 5
},
{
"id": "mp-1213440",
"created_at": "2022-09-04T14:47:01.302203Z",
"structure_string": "Cu4 Br12 N8\n1.0\n0.000000 -3.448740 0.000000\n-12.989180 0.000000 0.000000\n0.000000 0.000000 -12.185591\nCu Br N\n4 12 8\ndirect\n0.750000 0.726054 0.621426 Cu\n0.250000 0.273946 0.378574 Cu\n0.250000 0.773946 0.121426 Cu\n0.750000 0.226054 0.878574 Cu\n0.750000 0.559049 0.682006 Br\n0.250000 0.440951 0.317994 Br\n0.250000 0.940951 0.182006 Br\n0.750000 0.059049 0.817994 Br\n0.750000 0.906325 0.613468 Br\n0.250000 0.093675 0.386532 Br\n0.250000 0.593675 0.113468 Br\n0.750000 0.406325 0.886532 Br\n0.750000 0.703206 0.387137 Br\n0.250000 0.296794 0.612863 Br\n0.250000 0.796794 0.887137 Br\n0.750000 0.203206 0.112863 Br\n0.750000 0.787641 0.962803 N\n0.250000 0.212359 0.037197 N\n0.250000 0.712359 0.462803 N\n0.750000 0.287641 0.537197 N\n0.750000 0.032420 0.297553 N\n0.250000 0.967580 0.702447 N\n0.250000 0.467580 0.797553 N\n0.750000 0.532420 0.202447 N\n",
"nsites": 24,
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"elements": [
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"Br",
"N"
],
"chemical_system": "Br-Cu-N",
"density": 4.030920615192495,
"density_atomic": 0.043966556748570224,
"volume": 545.8694465715802,
"volume_molar": 13.697094349322313,
"formula_full": "Cu4 Br12 N8",
"formula_reduced": "CuBr3N2",
"formula_anonymous": "AB2C3",
"energy": -73.23478741000001,
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"updated_at": "2021-11-28T01:37:48.966000Z",
"spacegroup": 62
},
{
"id": "mp-1100729",
"created_at": "2022-09-04T14:47:01.305611Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.008760 -0.295492 0.000000\n-1.180763 9.733787 0.000000\n0.000000 0.000000 5.907086\nLi Mn Co O\n9 2 5 16\ndirect\n0.245308 0.243122 0.256015 Li\n0.754692 0.756878 0.256015 Li\n0.753043 0.241315 0.500000 Li\n0.246957 0.758685 0.500000 Li\n0.245308 0.243122 0.743985 Li\n0.754692 0.756878 0.743985 Li\n0.748595 0.243665 0.000000 Li\n0.251405 0.756335 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Co\n0.500000 0.000000 0.260065 Co\n0.000000 0.500000 0.243561 Co\n0.500000 0.000000 0.739935 Co\n0.000000 0.500000 0.756439 Co\n0.861048 0.110647 0.231954 O\n0.375642 0.612027 0.265229 O\n0.392297 0.117734 0.500000 O\n0.858618 0.611738 0.500000 O\n0.861048 0.110647 0.768046 O\n0.375642 0.612027 0.734771 O\n0.353678 0.114960 0.000000 O\n0.886317 0.616381 0.000000 O\n0.624358 0.387973 0.265229 O\n0.138952 0.889353 0.231954 O\n0.141382 0.388262 0.500000 O\n0.607703 0.882266 0.500000 O\n0.624358 0.387973 0.734771 O\n0.138952 0.889353 0.768046 O\n0.113683 0.383619 0.000000 O\n0.646322 0.885040 0.000000 O\n",
"nsites": 32,
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"elements": [
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"Mn",
"Co",
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],
"chemical_system": "Co-Li-Mn-O",
"density": 4.198770065520185,
"density_atomic": 0.11191383956457188,
"volume": 285.9342519611856,
"volume_molar": 5.381050979423644,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.68844527,
"energy_per_atom": -6.5215139146875,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:46.189000Z",
"spacegroup": 10
},
{
"id": "mp-19109",
"created_at": "2022-09-04T14:47:01.308332Z",
"structure_string": "Fe3 P3 O12\n1.0\n2.600097 -4.503499 0.000000\n2.600097 4.503499 0.000000\n0.000000 0.000000 11.548674\nFe P O\n3 3 12\ndirect\n0.533982 0.533982 0.000000 Fe\n0.000000 0.466018 0.666667 Fe\n0.466018 0.000000 0.333333 Fe\n0.533975 0.533975 0.500000 P\n0.000000 0.466025 0.166667 P\n0.466025 0.000000 0.833333 P\n0.250469 0.416603 0.119956 O\n0.583397 0.833867 0.453290 O\n0.166133 0.749531 0.786623 O\n0.833867 0.583397 0.546710 O\n0.749531 0.166133 0.213377 O\n0.416603 0.250469 0.880044 O\n0.419105 0.303298 0.400814 O\n0.696702 0.115807 0.734147 O\n0.884193 0.580895 0.067480 O\n0.115807 0.696702 0.265853 O\n0.580895 0.884193 0.932520 O\n0.303298 0.419105 0.599186 O\n",
"nsites": 18,
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"elements": [
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"P",
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],
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"density": 2.7779029827104664,
"density_atomic": 0.06655347959641449,
"volume": 270.4591872454064,
"volume_molar": 9.048573863483522,
"formula_full": "Fe3 P3 O12",
"formula_reduced": "FePO4",
"formula_anonymous": "ABC4",
"energy": -142.91825938,
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"updated_at": "2021-11-28T01:37:53.840000Z",
"spacegroup": 152
},
{
"id": "mp-753718",
"created_at": "2022-09-04T14:47:01.309559Z",
"structure_string": "Li4 Mn3 V3 Te2 O16\n1.0\n2.927297 5.314015 0.000000\n-2.927297 5.314015 0.000000\n0.000000 0.121968 10.223070\nLi Mn V Te O\n4 3 3 2 16\ndirect\n0.342266 0.342266 0.905284 Li\n0.994350 0.994350 0.989239 Li\n0.994627 0.994627 0.490861 Li\n0.666800 0.666800 0.400617 Li\n0.164664 0.164664 0.214865 Mn\n0.831486 0.336785 0.713328 Mn\n0.336785 0.831486 0.713328 Mn\n0.647774 0.166742 0.219462 V\n0.166742 0.647774 0.219462 V\n0.824950 0.824950 0.730712 V\n0.330704 0.330704 0.503076 Te\n0.655846 0.655846 0.996226 Te\n0.666959 0.160955 0.598723 O\n0.484065 0.484065 0.331100 O\n0.339953 0.339953 0.106704 O\n0.995136 0.995136 0.305683 O\n0.991236 0.991236 0.800523 O\n0.160955 0.666959 0.598723 O\n0.501446 0.024714 0.319925 O\n0.024714 0.501446 0.319925 O\n0.854421 0.854421 0.113363 O\n0.157455 0.157455 0.597066 O\n0.983965 0.531529 0.830856 O\n0.531529 0.983965 0.830856 O\n0.677871 0.677871 0.615858 O\n0.826767 0.321093 0.095194 O\n0.524867 0.524867 0.851564 O\n0.321093 0.826767 0.095194 O\n",
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"volume": 318.0540234218084,
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"formula_full": "Li4 Mn3 V3 Te2 O16",
"formula_reduced": "Li4Mn3V3(TeO8)2",
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"energy": -206.82713053,
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"spacegroup": 8
},
{
"id": "mp-1234604",
"created_at": "2022-09-04T14:47:01.311721Z",
"structure_string": "Sm4 Tm4 Mg1 O12\n1.0\n6.212601 0.187539 -0.008305\n0.265918 8.582007 -0.065891\n-0.008512 -0.045264 5.758128\nSm Tm Mg O\n4 4 1 12\ndirect\n0.064570 0.233004 0.952434 Sm\n0.455025 0.763500 0.467565 Sm\n0.592449 0.290367 0.506655 Sm\n0.854307 0.686704 0.012256 Sm\n0.004064 0.998473 0.461877 Tm\n0.018890 0.506855 0.501850 Tm\n0.574597 0.028933 0.010083 Tm\n0.464359 0.490735 0.999916 Tm\n0.208149 0.860126 0.930292 Mg\n0.082272 0.740643 0.648046 O\n0.181987 0.588589 0.186840 O\n0.291628 0.947969 0.241094 O\n0.288492 0.403858 0.699201 O\n0.286398 0.045487 0.746426 O\n0.451275 0.257934 0.135540 O\n0.517014 0.757558 0.874132 O\n0.728119 0.890896 0.308620 O\n0.671810 0.548690 0.321212 O\n0.780487 0.118455 0.736736 O\n0.799172 0.446175 0.794148 O\n0.945355 0.246610 0.329660 O\n",
"nsites": 21,
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"elements": [
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"volume": 306.6976341343639,
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"formula_full": "Sm4 Tm4 Mg1 O12",
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{
"id": "mp-604717",
"created_at": "2022-09-04T14:47:01.315160Z",
"structure_string": "Si12 O24\n1.0\n9.584321 0.000000 0.000000\n0.000000 9.584321 0.000000\n0.000000 0.000000 9.889348\nSi O\n12 24\ndirect\n0.797593 0.202407 0.750000 Si\n0.202407 0.797593 0.250000 Si\n0.702407 0.702407 0.500000 Si\n0.297593 0.297593 0.000000 Si\n0.877015 0.465272 0.601483 Si\n0.122985 0.534728 0.101483 Si\n0.965272 0.622985 0.351483 Si\n0.034728 0.377015 0.851483 Si\n0.534728 0.122985 0.898517 Si\n0.465272 0.877015 0.398517 Si\n0.622985 0.965272 0.648517 Si\n0.377015 0.034728 0.148517 Si\n0.976182 0.505809 0.472399 O\n0.023818 0.494191 0.972399 O\n0.005809 0.523818 0.222399 O\n0.994191 0.476182 0.722399 O\n0.494191 0.023818 0.027601 O\n0.505809 0.976182 0.527601 O\n0.523818 0.005809 0.777601 O\n0.476182 0.994191 0.277601 O\n0.735236 0.561153 0.587322 O\n0.264764 0.438847 0.087322 O\n0.061153 0.764764 0.337322 O\n0.938847 0.235236 0.837322 O\n0.438847 0.264764 0.912678 O\n0.561153 0.735236 0.412678 O\n0.764764 0.061153 0.662678 O\n0.235236 0.938847 0.162678 O\n0.800751 0.314385 0.624461 O\n0.199249 0.685615 0.124461 O\n0.814385 0.699249 0.374461 O\n0.185615 0.300751 0.874461 O\n0.685615 0.199249 0.875539 O\n0.314385 0.800751 0.375539 O\n0.699249 0.814385 0.625539 O\n0.300751 0.185615 0.125539 O\n",
"nsites": 36,
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"elements": [
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],
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"volume": 908.4276851127072,
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"formula_full": "Si12 O24",
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},
{
"id": "mp-676117",
"created_at": "2022-09-04T14:47:01.316773Z",
"structure_string": "Li4 Cu2 Ge2\n1.0\n4.216425 0.000000 0.000000\n0.000000 4.283666 0.000000\n0.000000 0.000000 5.823428\nLi Cu Ge\n4 2 2\ndirect\n0.500000 0.782622 0.187503 Li\n0.000000 0.217378 0.687503 Li\n0.500000 0.285665 0.937595 Li\n0.000000 0.714335 0.437595 Li\n0.500000 0.272488 0.436211 Cu\n0.000000 0.727512 0.936211 Cu\n0.000000 0.228303 0.188691 Ge\n0.500000 0.771697 0.688691 Ge\n",
"nsites": 8,
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"elements": [
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"Cu",
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],
"chemical_system": "Cu-Ge-Li",
"density": 4.738364833762746,
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"formula_full": "Li4 Cu2 Ge2",
"formula_reduced": "Li2CuGe",
"formula_anonymous": "ABC2",
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},
{
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"structure_string": "Li1 Ti1 O2\n1.0\n5.470161 -0.409471 -0.242521\n4.906449 2.452977 -0.242521\n4.906449 0.966247 2.267659\nLi Ti O\n1 1 2\ndirect\n0.827982 0.827982 0.827982 Li\n0.001256 0.001256 0.001256 Ti\n0.592647 0.592647 0.592647 O\n0.411449 0.411449 0.411449 O\n",
"nsites": 4,
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"elements": [
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"Ti",
"O"
],
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"volume": 38.521864593688186,
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"formula_full": "Li1 Ti1 O2",
"formula_reduced": "LiTiO2",
"formula_anonymous": "ABC2",
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},
{
"id": "mp-756920",
"created_at": "2022-09-04T14:47:01.325804Z",
"structure_string": "Li2 Mg1 Ni3 O8\n1.0\n2.839140 4.922427 0.000000\n-2.839140 4.922427 0.000000\n0.000000 3.276106 4.855249\nLi Mg Ni O\n2 1 3 8\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.000000 Ni\n0.000000 0.500000 0.000000 Ni\n0.500000 0.500000 0.000000 Ni\n0.243285 0.715025 0.789673 O\n0.756715 0.284975 0.210327 O\n0.284975 0.756715 0.210327 O\n0.715025 0.243285 0.789673 O\n0.266580 0.266580 0.195407 O\n0.733420 0.733420 0.804593 O\n0.247172 0.247172 0.794109 O\n0.752828 0.752828 0.205891 O\n",
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],
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"density": 4.187942334169776,
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"volume": 135.70867048267138,
"volume_molar": 5.837547971422173,
"formula_full": "Li2 Mg1 Ni3 O8",
"formula_reduced": "Li2MgNi3O8",
"formula_anonymous": "AB2C3D8",
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},
{
"id": "mp-1177443",
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"structure_string": "Li4 Fe2 Cu3 Sn3 O16\n1.0\n3.051526 5.218098 0.000000\n-3.051526 5.218098 0.000000\n0.000000 0.063167 9.645059\nLi Fe Cu Sn O\n4 2 3 3 16\ndirect\n0.325836 0.325836 0.114936 Li\n0.018673 0.018673 0.009395 Li\n0.013774 0.013774 0.497760 Li\n0.662401 0.662401 0.602384 Li\n0.331341 0.331341 0.502317 Fe\n0.661854 0.661854 0.013549 Fe\n0.169509 0.169509 0.784214 Cu\n0.828606 0.340017 0.286585 Cu\n0.340017 0.828606 0.286585 Cu\n0.659585 0.169404 0.785498 Sn\n0.169404 0.659585 0.785498 Sn\n0.829976 0.829976 0.286608 Sn\n0.674629 0.164483 0.405395 O\n0.481942 0.481942 0.654681 O\n0.326529 0.326529 0.900346 O\n0.006654 0.006654 0.685170 O\n0.010625 0.010625 0.196352 O\n0.164483 0.674629 0.405395 O\n0.477381 0.036886 0.655694 O\n0.036886 0.477381 0.655694 O\n0.838820 0.838820 0.907955 O\n0.170969 0.170969 0.397487 O\n0.958242 0.516363 0.156596 O\n0.516363 0.958242 0.156596 O\n0.656294 0.656294 0.392125 O\n0.833830 0.331712 0.903189 O\n0.518454 0.518454 0.160531 O\n0.331712 0.833830 0.903189 O\n",
"nsites": 28,
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"elements": [
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"Cu",
"Sn",
"O"
],
"chemical_system": "Cu-Fe-Li-O-Sn",
"density": 5.093704219228725,
"density_atomic": 0.09115780121773533,
"volume": 307.1596684645836,
"volume_molar": 6.60628128317377,
"formula_full": "Li4 Fe2 Cu3 Sn3 O16",
"formula_reduced": "Li4Fe2Cu3Sn3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -174.20307236,
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"updated_at": "2021-11-28T01:37:49.286000Z",
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}
]
}