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{
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{
"id": "mp-758628",
"created_at": "2022-09-04T14:45:40.106547Z",
"structure_string": "Li12 Mn4 C16 O48\n1.0\n9.856830 0.000000 0.000000\n0.000000 8.494895 0.000000\n0.000000 0.424354 11.549934\nLi Mn C O\n12 4 16 48\ndirect\n0.329014 0.318978 0.209128 Li\n0.670986 0.818978 0.209128 Li\n0.589793 0.481185 0.340354 Li\n0.410207 0.981185 0.340354 Li\n0.088967 0.032004 0.658683 Li\n0.911033 0.532004 0.658683 Li\n0.847107 0.198943 0.768838 Li\n0.152893 0.698943 0.768838 Li\n0.609858 0.060985 0.861095 Li\n0.390142 0.560985 0.861095 Li\n0.126589 0.058770 0.928372 Li\n0.873411 0.558770 0.928372 Li\n0.835525 0.249048 0.269191 Mn\n0.164475 0.749048 0.269191 Mn\n0.359413 0.231199 0.725451 Mn\n0.640587 0.731199 0.725451 Mn\n0.868323 0.233502 0.017445 C\n0.131677 0.733502 0.017445 C\n0.602508 0.156471 0.220775 C\n0.397492 0.656471 0.220775 C\n0.108143 0.109397 0.289395 C\n0.891857 0.609397 0.289395 C\n0.391896 0.257998 0.480169 C\n0.608104 0.757998 0.480169 C\n0.890694 0.244555 0.519662 C\n0.109306 0.744555 0.519662 C\n0.609103 0.385374 0.720328 C\n0.390897 0.885374 0.720328 C\n0.110289 0.365250 0.792048 C\n0.889711 0.865250 0.792048 C\n0.359170 0.248335 0.971186 C\n0.640830 0.748335 0.971186 C\n0.408645 0.380643 0.995713 O\n0.591355 0.880643 0.995713 O\n0.261427 0.184298 0.025180 O\n0.738573 0.684298 0.025180 O\n0.883001 0.316086 0.111356 O\n0.116999 0.816086 0.111356 O\n0.480086 0.121790 0.208369 O\n0.705763 0.062977 0.208978 O\n0.519914 0.621790 0.208369 O\n0.294237 0.562977 0.208978 O\n0.639712 0.297958 0.250401 O\n0.360288 0.797958 0.250401 O\n0.979707 0.094578 0.271581 O\n0.020293 0.594578 0.271581 O\n0.170161 0.238093 0.294174 O\n0.829839 0.738093 0.294174 O\n0.179047 0.980463 0.306282 O\n0.820953 0.480463 0.306282 O\n0.416902 0.360696 0.400187 O\n0.583098 0.860696 0.400187 O\n0.816545 0.195972 0.435029 O\n0.183455 0.695972 0.435029 O\n0.934129 0.385359 0.523131 O\n0.065871 0.885359 0.523131 O\n0.440868 0.119943 0.474802 O\n0.559132 0.619943 0.474802 O\n0.314284 0.294599 0.566943 O\n0.685716 0.794599 0.566943 O\n0.918116 0.148637 0.604695 O\n0.081884 0.648637 0.604695 O\n0.692148 0.502509 0.700348 O\n0.307852 0.002509 0.700348 O\n0.651111 0.245105 0.727878 O\n0.348889 0.745105 0.727878 O\n0.479496 0.419579 0.730932 O\n0.520504 0.919579 0.730932 O\n0.149124 0.218787 0.774325 O\n0.850876 0.718787 0.774325 O\n0.202698 0.468933 0.802921 O\n0.982368 0.395039 0.796014 O\n0.797302 0.968933 0.802921 O\n0.017632 0.895039 0.796014 O\n0.415008 0.170875 0.883181 O\n0.584992 0.670875 0.883181 O\n0.769292 0.271802 0.951508 O\n0.230708 0.771802 0.951508 O\n0.954688 0.130953 0.992754 O\n0.045312 0.630953 0.992754 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Li",
"Mn",
"C",
"O"
],
"chemical_system": "C-Li-Mn-O",
"density": 2.1689114250246515,
"density_atomic": 0.08272089085673731,
"volume": 967.1075730863492,
"volume_molar": 7.280072418984979,
"formula_full": "Li12 Mn4 C16 O48",
"formula_reduced": "Li3Mn(CO3)4",
"formula_anonymous": "AB3C4D12",
"energy": -579.06739466,
"energy_per_atom": -7.23834243325,
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"band_gap": 0.0242,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:12.356000Z",
"spacegroup": 7
},
{
"id": "mp-1205470",
"created_at": "2022-09-04T14:43:19.356527Z",
"structure_string": "Ca4 Hg4 H64 Br16 O32\n1.0\n6.345213 -9.156253 0.000000\n6.345213 9.156253 0.000000\n0.000000 0.000000 13.992930\nCa Hg H Br O\n4 4 64 16 32\ndirect\n0.752494 0.247506 0.500000 Ca\n0.252494 0.747506 0.000000 Ca\n0.247506 0.752494 0.500000 Ca\n0.747506 0.252494 0.000000 Ca\n0.757261 0.757261 0.196032 Hg\n0.242739 0.242739 0.803968 Hg\n0.742739 0.742739 0.696032 Hg\n0.257261 0.257261 0.303968 Hg\n0.573344 0.946785 0.526705 H\n0.053215 0.426656 0.473295 H\n0.553215 0.926656 0.026705 H\n0.073344 0.446785 0.973295 H\n0.426656 0.053215 0.473295 H\n0.946785 0.573344 0.526705 H\n0.446785 0.073344 0.973295 H\n0.926656 0.553215 0.026705 H\n0.641866 0.009781 0.618876 H\n0.990219 0.358134 0.381124 H\n0.490219 0.858134 0.118876 H\n0.141866 0.509781 0.881124 H\n0.358134 0.990219 0.381124 H\n0.009781 0.641866 0.618876 H\n0.509781 0.141866 0.881124 H\n0.858134 0.490219 0.118876 H\n0.473159 0.234413 0.560462 H\n0.765587 0.526841 0.439538 H\n0.265587 0.026841 0.060462 H\n0.973159 0.734413 0.939538 H\n0.526841 0.765587 0.439538 H\n0.234413 0.473159 0.560462 H\n0.734413 0.973159 0.939538 H\n0.026841 0.265587 0.060462 H\n0.500665 0.298221 0.458782 H\n0.701779 0.499335 0.541218 H\n0.201779 0.999335 0.958782 H\n0.000665 0.798221 0.041218 H\n0.499335 0.701779 0.541218 H\n0.298221 0.500665 0.458782 H\n0.798221 0.000665 0.041218 H\n0.999335 0.201779 0.958782 H\n0.758844 0.388585 0.701217 H\n0.611415 0.241156 0.298783 H\n0.111415 0.741156 0.201217 H\n0.258844 0.888585 0.798783 H\n0.241156 0.611415 0.298783 H\n0.388585 0.758844 0.701217 H\n0.888585 0.258844 0.798783 H\n0.741156 0.111415 0.201217 H\n0.629730 0.276913 0.697282 H\n0.723087 0.370270 0.302718 H\n0.223087 0.870270 0.197282 H\n0.129730 0.776913 0.802718 H\n0.370270 0.723087 0.302718 H\n0.276913 0.629730 0.697282 H\n0.776913 0.129730 0.802718 H\n0.870270 0.223087 0.197282 H\n0.788466 0.032220 0.371611 H\n0.967780 0.211534 0.628389 H\n0.467780 0.711534 0.871611 H\n0.288466 0.532220 0.128389 H\n0.211534 0.967780 0.628389 H\n0.032220 0.788466 0.371611 H\n0.532220 0.288466 0.128389 H\n0.711534 0.467780 0.871611 H\n0.924534 0.119680 0.407929 H\n0.880320 0.075466 0.592071 H\n0.380320 0.575466 0.907929 H\n0.424534 0.619680 0.092071 H\n0.075466 0.880320 0.592071 H\n0.119680 0.924534 0.407929 H\n0.619680 0.424534 0.092071 H\n0.575466 0.380320 0.907929 H\n0.868287 0.603662 0.279045 Br\n0.396338 0.131713 0.720955 Br\n0.896338 0.631713 0.779045 Br\n0.368287 0.103662 0.220955 Br\n0.131713 0.396338 0.720955 Br\n0.603662 0.868287 0.279045 Br\n0.103662 0.368287 0.220955 Br\n0.631713 0.896338 0.779045 Br\n0.962610 0.962610 0.152873 Br\n0.037390 0.037390 0.847127 Br\n0.537390 0.537390 0.652873 Br\n0.462610 0.462610 0.347127 Br\n0.636857 0.636857 0.042100 Br\n0.363143 0.363143 0.957900 Br\n0.863143 0.863143 0.542100 Br\n0.136857 0.136857 0.457900 Br\n0.621306 0.031202 0.554703 O\n0.968798 0.378694 0.445297 O\n0.468798 0.878694 0.054703 O\n0.121306 0.531202 0.945297 O\n0.378694 0.968798 0.445297 O\n0.031202 0.621306 0.554703 O\n0.531202 0.121306 0.945297 O\n0.878694 0.468798 0.054703 O\n0.513941 0.230650 0.498860 O\n0.769350 0.486059 0.501140 O\n0.269350 0.986059 0.998860 O\n0.013941 0.730650 0.001140 O\n0.486059 0.769350 0.501140 O\n0.230650 0.513941 0.498860 O\n0.730650 0.013941 0.001140 O\n0.986059 0.269350 0.998860 O\n0.815432 0.210183 0.838298 O\n0.789817 0.184568 0.161702 O\n0.289817 0.684568 0.338298 O\n0.315432 0.710183 0.661702 O\n0.184568 0.789817 0.161702 O\n0.210183 0.815432 0.838298 O\n0.710183 0.315432 0.661702 O\n0.684568 0.289817 0.338298 O\n0.839492 0.120615 0.388927 O\n0.879385 0.160508 0.611073 O\n0.379385 0.660508 0.888927 O\n0.339492 0.620615 0.111073 O\n0.160508 0.879385 0.611073 O\n0.120615 0.839492 0.388927 O\n0.620615 0.339492 0.111073 O\n0.660508 0.379385 0.888927 O\n",
"nsites": 120,
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"elements": [
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"Hg",
"H",
"Br",
"O"
],
"chemical_system": "Br-Ca-H-Hg-O",
"density": 2.8775947761518252,
"density_atomic": 0.07380377890270653,
"volume": 1625.933004842376,
"volume_molar": 8.15966451790879,
"formula_full": "Ca4 Hg4 H64 Br16 O32",
"formula_reduced": "CaHgH16(BrO2)4",
"formula_anonymous": "ABC4D8E16",
"energy": -569.95371708,
"energy_per_atom": -4.749614309,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:03.048000Z",
"spacegroup": 64
},
{
"id": "mp-1202316",
"created_at": "2022-09-04T14:41:04.013940Z",
"structure_string": "Ca2 Mg1 V10 H32 O44\n1.0\n4.998386 10.065368 0.000000\n-4.998386 10.065368 0.000000\n0.000000 5.267903 9.526422\nCa Mg V H O\n2 1 10 32 44\ndirect\n0.270344 0.270344 0.080143 Ca\n0.729656 0.729656 0.919857 Ca\n0.500000 0.500000 0.500000 Mg\n0.165688 0.834312 0.000000 V\n0.834312 0.165688 0.000000 V\n0.045422 0.045422 0.201942 V\n0.954578 0.954578 0.798058 V\n0.155602 0.155602 0.875761 V\n0.844398 0.844398 0.124239 V\n0.046506 0.732035 0.324347 V\n0.732035 0.046506 0.324347 V\n0.953494 0.267965 0.675653 V\n0.267965 0.953494 0.675653 V\n0.287732 0.444152 0.529220 H\n0.444152 0.287732 0.529220 H\n0.712268 0.555848 0.470780 H\n0.555848 0.712268 0.470780 H\n0.375899 0.529059 0.771432 H\n0.529059 0.375899 0.771432 H\n0.624101 0.470941 0.228568 H\n0.470941 0.624101 0.228568 H\n0.013650 0.509932 0.251823 H\n0.509932 0.013650 0.251823 H\n0.986350 0.490068 0.748177 H\n0.490068 0.986350 0.748177 H\n0.036309 0.349078 0.345414 H\n0.349078 0.036309 0.345414 H\n0.963691 0.650922 0.654586 H\n0.650922 0.963691 0.654586 H\n0.238178 0.770843 0.568789 H\n0.770843 0.238178 0.568789 H\n0.761822 0.229157 0.431211 H\n0.229157 0.761822 0.431211 H\n0.120087 0.537617 0.848865 H\n0.537617 0.120087 0.848865 H\n0.879913 0.462383 0.151135 H\n0.462383 0.879913 0.151135 H\n0.121524 0.619383 0.935397 H\n0.619383 0.121524 0.935397 H\n0.878476 0.380617 0.064603 H\n0.380617 0.878476 0.064603 H\n0.322821 0.479795 0.134002 H\n0.479795 0.322821 0.134002 H\n0.677179 0.520205 0.865998 H\n0.520205 0.677179 0.865998 H\n0.225787 0.225787 0.913732 O\n0.774213 0.774213 0.086268 O\n0.046993 0.046993 0.863635 O\n0.953007 0.953007 0.136365 O\n0.040736 0.791179 0.966538 O\n0.791179 0.040736 0.966538 O\n0.959264 0.208821 0.033462 O\n0.208821 0.959264 0.033462 O\n0.217924 0.681872 0.144284 O\n0.681872 0.217924 0.144284 O\n0.782076 0.318128 0.855716 O\n0.318128 0.782076 0.855716 O\n0.122309 0.122309 0.219448 O\n0.877691 0.877691 0.780552 O\n0.121529 0.849829 0.313770 O\n0.849829 0.121529 0.313770 O\n0.878471 0.150171 0.686230 O\n0.150171 0.878471 0.686230 O\n0.042078 0.314651 0.750410 O\n0.314651 0.042078 0.750410 O\n0.957922 0.685349 0.249590 O\n0.685349 0.957922 0.249590 O\n0.855415 0.855415 0.424090 O\n0.144585 0.144585 0.575910 O\n0.124785 0.575673 0.442685 O\n0.575673 0.124785 0.442685 O\n0.875215 0.424327 0.557315 O\n0.424327 0.875215 0.557315 O\n0.382610 0.382610 0.562449 O\n0.617390 0.617390 0.437551 O\n0.480363 0.480363 0.712806 O\n0.519637 0.519637 0.287194 O\n0.044609 0.407264 0.247178 O\n0.407264 0.044609 0.247178 O\n0.955391 0.592736 0.752822 O\n0.592736 0.955391 0.752822 O\n0.293296 0.706704 0.500000 O\n0.706704 0.293296 0.500000 O\n0.174020 0.518912 0.912034 O\n0.518912 0.174020 0.912034 O\n0.825980 0.481088 0.087966 O\n0.481088 0.825980 0.087966 O\n0.376674 0.376674 0.118577 O\n0.623326 0.623326 0.881423 O\n",
"nsites": 89,
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"H",
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],
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"density": 2.338820854874219,
"density_atomic": 0.092847613605169,
"volume": 958.5599084804611,
"volume_molar": 6.486047972766354,
"formula_full": "Ca2 Mg1 V10 H32 O44",
"formula_reduced": "Ca2MgV10(H8O11)4",
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"energy": -586.66924151,
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"updated_at": "2021-11-28T01:35:10.918000Z",
"spacegroup": 12
},
{
"id": "mp-1245027",
"created_at": "2022-09-04T14:44:10.330279Z",
"structure_string": "Sn30 O60\n1.0\n10.726479 -0.476808 0.374049\n-0.448477 10.728491 0.076529\n0.365917 0.059953 10.856237\nSn O\n30 60\ndirect\n0.979465 0.249558 0.173567 Sn\n0.546998 0.492136 0.963623 Sn\n0.944720 0.828739 0.711684 Sn\n0.388842 0.640697 0.739654 Sn\n0.060787 0.514541 0.864057 Sn\n0.800899 0.547082 0.708813 Sn\n0.336728 0.302329 0.712041 Sn\n0.645759 0.315955 0.230966 Sn\n0.090328 0.599790 0.518906 Sn\n0.495306 0.076479 0.104259 Sn\n0.862946 0.672932 0.021576 Sn\n0.381674 0.777906 0.302223 Sn\n0.207850 0.740528 0.014923 Sn\n0.556757 0.801268 0.954023 Sn\n0.456972 0.462510 0.489615 Sn\n0.277020 0.302765 0.997243 Sn\n0.959076 0.988446 0.013114 Sn\n0.137139 0.261247 0.459567 Sn\n0.880571 0.766849 0.331540 Sn\n0.608746 0.785519 0.567604 Sn\n0.204986 0.012121 0.247026 Sn\n0.272084 0.493090 0.243762 Sn\n0.009729 0.128120 0.733110 Sn\n0.624406 0.621333 0.255270 Sn\n0.243858 0.007722 0.878004 Sn\n0.262058 0.900101 0.571721 Sn\n0.848169 0.057688 0.482338 Sn\n0.542298 0.072617 0.472620 Sn\n0.783712 0.288983 0.932415 Sn\n0.858754 0.346507 0.453016 Sn\n0.898498 0.442889 0.970876 O\n0.216266 0.646022 0.842177 O\n0.313029 0.481124 0.636860 O\n0.631806 0.478361 0.125364 O\n0.833653 0.353883 0.255029 O\n0.610291 0.442323 0.364689 O\n0.213988 0.621488 0.372929 O\n0.865540 0.162573 0.053923 O\n0.502068 0.875399 0.425744 O\n0.443969 0.597369 0.341770 O\n0.348830 0.172728 0.850468 O\n0.906285 0.970675 0.826585 O\n0.415617 0.401371 0.858992 O\n0.095528 0.763400 0.615481 O\n0.344187 0.742247 0.594933 O\n0.048758 0.618194 0.030879 O\n0.350806 0.872888 0.943755 O\n0.046226 0.422816 0.442797 O\n0.936204 0.643221 0.443271 O\n0.998366 0.506493 0.683540 O\n0.144703 0.360121 0.146703 O\n0.235621 0.871645 0.392614 O\n0.966668 0.980375 0.592621 O\n0.469561 0.292407 0.571449 O\n0.813506 0.638198 0.204524 O\n0.687630 0.429370 0.837516 O\n0.979448 0.204506 0.352425 O\n0.093014 0.122141 0.906720 O\n0.755501 0.440563 0.568587 O\n0.721142 0.188528 0.442857 O\n0.166679 0.366715 0.867680 O\n0.677881 0.974341 0.563990 O\n0.136673 0.831658 0.187642 O\n0.618782 0.244517 0.049650 O\n0.171203 0.232860 0.641378 O\n0.681472 0.658646 0.951296 O\n0.543264 0.758270 0.161940 O\n0.532984 0.795059 0.753252 O\n0.376038 0.942235 0.198973 O\n0.441639 0.637381 0.926112 O\n0.103374 0.877615 0.948605 O\n0.597528 0.983684 0.982993 O\n0.868304 0.233444 0.783611 O\n0.062411 0.078417 0.151662 O\n0.944793 0.211404 0.566839 O\n0.869615 0.949655 0.339563 O\n0.388022 0.417161 0.104098 O\n0.782162 0.731899 0.652794 O\n0.215448 0.111223 0.398681 O\n0.542365 0.595699 0.607636 O\n0.920001 0.669492 0.832599 O\n0.167437 0.977811 0.714955 O\n0.301650 0.663574 0.150145 O\n0.002298 0.822652 0.173850 O\n0.301582 0.372973 0.386921 O\n0.694684 0.723398 0.400906 O\n0.313948 0.135850 0.088850 O\n0.821606 0.852478 0.044788 O\n0.395915 0.042924 0.595571 O\n0.540271 0.148821 0.281114 O\n",
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"elements": [
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"O"
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