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{
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"results": [
{
"id": "mp-1174767",
"created_at": "2022-09-04T14:48:14.660024Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n2.966278 0.094455 -0.297399\n-0.529439 5.889136 0.758599\n0.087878 -0.067403 14.316719\nLi Mn Co O\n8 2 4 14\ndirect\n0.999407 0.499689 0.996811 Li\n0.570402 0.216815 0.145706 Li\n0.149068 0.938357 0.294109 Li\n0.428514 0.784683 0.854125 Li\n0.854723 0.072379 0.712433 Li\n0.282009 0.351250 0.565858 Li\n0.724270 0.628092 0.431452 Li\n0.700805 0.155755 0.431282 Li\n0.999403 0.004405 0.998692 Mn\n0.583280 0.706594 0.144756 Mn\n0.149913 0.418639 0.291770 Co\n0.276580 0.867205 0.565098 Co\n0.856796 0.571831 0.711369 Co\n0.424747 0.290872 0.854365 Co\n0.464447 0.249934 0.991909 O\n0.044183 0.956311 0.140397 O\n0.661508 0.644091 0.283827 O\n0.894430 0.529564 0.847594 O\n0.322333 0.810235 0.701889 O\n0.753167 0.087177 0.571914 O\n0.202769 0.398026 0.417735 O\n0.537891 0.754223 0.005463 O\n0.110134 0.467051 0.152991 O\n0.628403 0.212548 0.288410 O\n0.958931 0.047951 0.860120 O\n0.386706 0.333991 0.720154 O\n0.813659 0.617865 0.577690 O\n0.221519 0.884464 0.442080 O\n",
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],
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"volume": 251.11332873405883,
"volume_molar": 5.400856472673768,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy": -181.10998724,
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"updated_at": "2021-11-28T01:38:41.391000Z",
"spacegroup": 1
},
{
"id": "mp-1387694",
"created_at": "2022-09-04T14:48:14.659164Z",
"structure_string": "Ca2 Ni3 O8\n1.0\n2.912490 5.473629 0.000000\n-2.912490 5.473629 0.000000\n0.000000 1.642984 4.649799\nCa Ni O\n2 3 8\ndirect\n0.721736 0.721736 0.337350 Ca\n0.278264 0.278264 0.662650 Ca\n0.000000 0.000000 0.500000 Ni\n0.747438 0.252562 0.000000 Ni\n0.252562 0.747438 0.000000 Ni\n0.399305 0.399305 0.961919 O\n0.600695 0.600695 0.038081 O\n0.906157 0.906157 0.900010 O\n0.093843 0.093843 0.099990 O\n0.320466 0.878580 0.611721 O\n0.878580 0.320466 0.611721 O\n0.121420 0.679534 0.388279 O\n0.679534 0.121420 0.388279 O\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Ca",
"Ni",
"O"
],
"chemical_system": "Ca-Ni-O",
"density": 4.303660207260158,
"density_atomic": 0.08768784078650069,
"volume": 148.25316581408305,
"volume_molar": 6.867703328061754,
"formula_full": "Ca2 Ni3 O8",
"formula_reduced": "Ca2Ni3O8",
"formula_anonymous": "A2B3C8",
"energy": -81.42252825,
"energy_per_atom": -6.263271403846153,
"energy_above_hull": null,
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"energy_uncorrected": -68.30352825,
"band_gap": 0.9173999999999998,
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"updated_at": "2021-11-28T01:38:41.788000Z",
"spacegroup": 12
},
{
"id": "mp-1198721",
"created_at": "2022-09-04T14:48:14.664859Z",
"structure_string": "Rb4 Mo6 Se2 O24\n1.0\n3.694021 -6.398231 0.000000\n3.694021 6.398231 0.000000\n0.000000 0.000000 12.361479\nRb Mo Se O\n4 6 2 24\ndirect\n0.333333 0.666667 0.943960 Rb\n0.666667 0.333333 0.443960 Rb\n0.666667 0.333333 0.065654 Rb\n0.333333 0.666667 0.565654 Rb\n0.800543 0.140101 0.730515 Mo\n0.859899 0.660442 0.730515 Mo\n0.339558 0.199457 0.730515 Mo\n0.199457 0.859899 0.230515 Mo\n0.140101 0.339558 0.230515 Mo\n0.660442 0.800543 0.230515 Mo\n0.000000 0.000000 0.501502 Se\n0.000000 0.000000 0.001502 Se\n0.794528 0.200810 0.866163 O\n0.799190 0.593718 0.866163 O\n0.406282 0.205472 0.866163 O\n0.205472 0.799190 0.366163 O\n0.200810 0.406282 0.366163 O\n0.593718 0.794528 0.366163 O\n0.880869 0.127882 0.560516 O\n0.872118 0.752988 0.560516 O\n0.247012 0.119131 0.560516 O\n0.119131 0.872118 0.060516 O\n0.127882 0.247012 0.060516 O\n0.752988 0.880869 0.060516 O\n0.539220 0.086129 0.683952 O\n0.913871 0.453090 0.683952 O\n0.546910 0.460780 0.683952 O\n0.460780 0.913871 0.183952 O\n0.086129 0.546910 0.183952 O\n0.453090 0.539220 0.183952 O\n0.748068 0.870540 0.743940 O\n0.129460 0.877529 0.743940 O\n0.122471 0.251932 0.743940 O\n0.251932 0.129460 0.243940 O\n0.870540 0.122471 0.243940 O\n0.877529 0.748068 0.243940 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
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"Mo",
"Se",
"O"
],
"chemical_system": "Mo-O-Rb-Se",
"density": 4.147331325194375,
"density_atomic": 0.06160880626995132,
"volume": 584.3320489324009,
"volume_molar": 9.774805136805904,
"formula_full": "Rb4 Mo6 Se2 O24",
"formula_reduced": "Rb2Mo3SeO12",
"formula_anonymous": "AB2C3D12",
"energy": -265.19189662,
"energy_per_atom": -7.366441572777778,
"energy_above_hull": null,
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"energy_uncorrected": -229.49189662,
"band_gap": 2.5069000000000004,
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"updated_at": "2021-11-28T01:38:41.449000Z",
"spacegroup": 173
},
{
"id": "mp-20950",
"created_at": "2022-09-04T14:48:14.677540Z",
"structure_string": "Nd1 Si2 Pt2\n1.0\n-2.125776 2.125776 4.993281\n2.125776 -2.125776 4.993281\n2.125776 2.125776 -4.993281\nNd Si Pt\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Nd\n0.620112 0.620112 0.000000 Si\n0.379888 0.379888 0.000000 Si\n0.750000 0.250000 0.500000 Pt\n0.250000 0.750000 0.500000 Pt\n",
"nsites": 5,
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"elements": [
"Nd",
"Si",
"Pt"
],
"chemical_system": "Nd-Pt-Si",
"density": 10.865446329897726,
"density_atomic": 0.05539735213415418,
"volume": 90.25702145278791,
"volume_molar": 10.870809755340568,
"formula_full": "Nd1 Si2 Pt2",
"formula_reduced": "Nd(SiPt)2",
"formula_anonymous": "AB2C2",
"energy": -32.76359247,
"energy_per_atom": -6.552718494,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.90559247,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:45.361000Z",
"spacegroup": 139
},
{
"id": "mp-1030154",
"created_at": "2022-09-04T14:48:14.686615Z",
"structure_string": "Te4 Mo3 W1 Se2 S2\n1.0\n1.699339 -2.943342 0.000000\n1.699339 2.943342 0.000000\n0.000000 0.000000 38.698663\nTe Mo W Se S\n4 3 1 2 2\ndirect\n0.333333 0.666667 0.330486 Te\n0.333333 0.666667 0.705902 Te\n0.333333 0.666667 0.233142 Te\n0.333333 0.666667 0.609127 Te\n0.333333 0.666667 0.093911 Mo\n0.333333 0.666667 0.469664 Mo\n0.666667 0.333333 0.657543 Mo\n0.666667 0.333333 0.281820 W\n0.666667 0.333333 0.051296 Se\n0.666667 0.333333 0.136527 Se\n0.666667 0.333333 0.430805 S\n0.666667 0.333333 0.508527 S\n",
"nsites": 12,
"nelements": 5,
"elements": [
"Te",
"Mo",
"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-Te-W",
"density": 5.16497890231265,
"density_atomic": 0.030998061621851182,
"volume": 387.1209802209358,
"volume_molar": 19.427475283663764,
"formula_full": "Te4 Mo3 W1 Se2 S2",
"formula_reduced": "Te4Mo3W(SeS)2",
"formula_anonymous": "AB2C2D3E4",
"energy": -81.97910243000001,
"energy_per_atom": -6.831591869166668,
"energy_above_hull": null,
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"energy_uncorrected": -78.34110243,
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"updated_at": "2021-11-28T01:38:37.193000Z",
"spacegroup": 156
},
{
"id": "mp-1008483",
"created_at": "2022-09-04T14:48:14.770134Z",
"structure_string": "Cd2 N2\n1.0\n1.673386 -2.898390 0.000000\n1.673386 2.898390 0.000000\n0.000000 0.000000 5.867336\nCd N\n2 2\ndirect\n0.000000 0.000000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.333333 0.666667 0.250000 N\n0.666667 0.333333 0.750000 N\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Cd",
"N"
],
"chemical_system": "Cd-N",
"density": 7.3767160897126125,
"density_atomic": 0.07028070065213653,
"volume": 56.91462895053538,
"volume_molar": 8.56869767108238,
"formula_full": "Cd2 N2",
"formula_reduced": "CdN",
"formula_anonymous": "AB",
"energy": -14.67691796,
"energy_per_atom": -3.66922949,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:39:58.224000Z",
"spacegroup": 194
},
{
"id": "mp-1197285",
"created_at": "2022-09-04T14:48:14.669288Z",
"structure_string": "Rb4 Cd4 B12 O24\n1.0\n7.177076 0.000000 -2.089835\n3.588537 -6.744906 -1.044917\n-0.166725 0.000000 -13.103998\nRb Cd B O\n4 4 12 24\ndirect\n0.318123 0.985651 0.870682 Rb\n0.696226 0.985651 0.629318 Rb\n0.681877 0.014349 0.129318 Rb\n0.303774 0.014349 0.370682 Rb\n0.346763 0.643058 0.622878 Cd\n0.010180 0.643058 0.877122 Cd\n0.653237 0.356942 0.377122 Cd\n0.989820 0.356942 0.122878 Cd\n0.029750 0.470659 0.659788 B\n0.499592 0.470659 0.840212 B\n0.970250 0.529341 0.340212 B\n0.500408 0.529341 0.159788 B\n0.174698 0.114543 0.626906 B\n0.710759 0.114543 0.873094 B\n0.825302 0.885457 0.373094 B\n0.289241 0.885457 0.126906 B\n0.167747 0.643959 0.411164 B\n0.188294 0.643959 0.088836 B\n0.832253 0.356041 0.588836 B\n0.811706 0.356041 0.911164 B\n0.334437 0.932160 0.624904 O\n0.733403 0.932160 0.875096 O\n0.665563 0.067840 0.375096 O\n0.266597 0.067840 0.124904 O\n0.339300 0.610718 0.442119 O\n0.049983 0.610718 0.057881 O\n0.660700 0.389282 0.557881 O\n0.950017 0.389282 0.942119 O\n0.182552 0.272274 0.666072 O\n0.545174 0.272274 0.833928 O\n0.817448 0.727726 0.333928 O\n0.454826 0.727726 0.166072 O\n0.853533 0.508440 0.623064 O\n0.638027 0.508440 0.876936 O\n0.146467 0.491560 0.376936 O\n0.361973 0.491560 0.123064 O\n0.996751 0.160483 0.588925 O\n0.842767 0.160483 0.911075 O\n0.003249 0.839517 0.411075 O\n0.157233 0.839517 0.088925 O\n0.047828 0.621997 0.688208 O\n0.330175 0.621997 0.811792 O\n0.952172 0.378003 0.311792 O\n0.669825 0.378003 0.188208 O\n",
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],
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"density": 3.4041118632611513,
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"formula_full": "Rb4 Cd4 B12 O24",
"formula_reduced": "RbCd(BO2)3",
"formula_anonymous": "ABC3D6",
"energy": -318.95127656,
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"updated_at": "2021-11-28T01:38:40.571000Z",
"spacegroup": 15
},
{
"id": "mp-643384",
"created_at": "2022-09-04T14:48:14.670110Z",
"structure_string": "Ba4 H4 I4 O4\n1.0\n4.559221 0.000000 0.000000\n0.000000 8.135287 0.000000\n0.000000 0.000000 11.223445\nBa H I O\n4 4 4 4\ndirect\n0.250000 0.689280 0.418958 Ba\n0.250000 0.189280 0.081042 Ba\n0.750000 0.310720 0.581042 Ba\n0.750000 0.810720 0.918958 Ba\n0.250000 0.789745 0.099836 H\n0.250000 0.289745 0.400164 H\n0.750000 0.210255 0.900164 H\n0.750000 0.710255 0.599836 H\n0.750000 0.528855 0.181227 I\n0.750000 0.028855 0.318773 I\n0.250000 0.471145 0.818773 I\n0.250000 0.971145 0.681227 I\n0.250000 0.869066 0.034300 O\n0.250000 0.369066 0.465700 O\n0.750000 0.130934 0.965700 O\n0.750000 0.630934 0.534300 O\n",
"nsites": 16,
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"elements": [
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"H",
"I",
"O"
],
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"density": 4.487398460981544,
"density_atomic": 0.03843530014591806,
"volume": 416.2839873568477,
"volume_molar": 15.668254799981234,
"formula_full": "Ba4 H4 I4 O4",
"formula_reduced": "BaHIO",
"formula_anonymous": "ABCD",
"energy": -81.21511190999999,
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"total_magnetization": 7.48e-05,
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"updated_at": "2021-11-28T01:38:35.900000Z",
"spacegroup": 62
},
{
"id": "mp-662527",
"created_at": "2022-09-04T14:48:14.671119Z",
"structure_string": "Ce8 Si8 O28\n1.0\n8.824941 0.000000 0.000000\n0.000000 5.465914 0.000000\n0.000000 5.436750 13.292165\nCe Si O\n8 8 28\ndirect\n0.892665 0.347269 0.910851 Ce\n0.693447 0.023212 0.732647 Ce\n0.607335 0.347269 0.410851 Ce\n0.306553 0.976788 0.267353 Ce\n0.107335 0.652731 0.089149 Ce\n0.392665 0.652731 0.589149 Ce\n0.193447 0.976788 0.767353 Ce\n0.806553 0.023212 0.232647 Ce\n0.493428 0.411986 0.820337 Si\n0.255174 0.293492 0.473100 Si\n0.006572 0.411986 0.320337 Si\n0.755174 0.706508 0.026900 Si\n0.993428 0.588014 0.679663 Si\n0.506572 0.588014 0.179663 Si\n0.744826 0.706508 0.526900 Si\n0.244826 0.293492 0.973100 Si\n0.078031 0.329504 0.434471 O\n0.582120 0.757823 0.241556 O\n0.354642 0.573115 0.420673 O\n0.645358 0.426885 0.579327 O\n0.766903 0.772198 0.905999 O\n0.082120 0.242177 0.258444 O\n0.145358 0.573115 0.920673 O\n0.965784 0.269894 0.746550 O\n0.578031 0.670496 0.065529 O\n0.417880 0.242177 0.758444 O\n0.233097 0.227802 0.094001 O\n0.673490 0.334234 0.826934 O\n0.653915 0.928475 0.558945 O\n0.854642 0.426885 0.079327 O\n0.465784 0.730106 0.753450 O\n0.534216 0.269894 0.246550 O\n0.153915 0.071525 0.941055 O\n0.346085 0.071525 0.441055 O\n0.921969 0.670496 0.565529 O\n0.733097 0.772198 0.406000 O\n0.326510 0.665766 0.173066 O\n0.173490 0.665766 0.673066 O\n0.421969 0.329504 0.934471 O\n0.266903 0.227802 0.594001 O\n0.826510 0.334234 0.326934 O\n0.917880 0.757823 0.741556 O\n0.846085 0.928475 0.058945 O\n0.034216 0.730106 0.253450 O\n",
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"elements": [
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"volume": 641.1657699146083,
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"formula_full": "Ce8 Si8 O28",
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"spacegroup": 14
},
{
"id": "mp-1186951",
"created_at": "2022-09-04T14:48:14.697272Z",
"structure_string": "Sc2 Pd1 Rh1\n1.0\n0.000000 3.276048 3.276048\n3.276048 0.000000 3.276048\n3.276048 3.276048 0.000000\nSc Pd Rh\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Sc\n0.750000 0.750000 0.750000 Sc\n0.500000 0.500000 0.500000 Pd\n0.000000 0.000000 0.000000 Rh\n",
"nsites": 4,
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"density": 7.066170219771776,
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"volume": 70.32030806397563,
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"formula_full": "Sc2 Pd1 Rh1",
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},
{
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"created_at": "2022-09-04T14:48:14.708742Z",
"structure_string": "Fe6 As6 O24\n1.0\n-3.315837 5.491134 6.869266\n3.315837 -5.491134 6.869266\n3.315837 5.491134 -6.869266\nFe As O\n6 6 24\ndirect\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.885961 0.885961 0.500000 Fe\n0.614039 0.114039 0.000000 Fe\n0.114039 0.114039 0.500000 Fe\n0.385961 0.885961 0.000000 Fe\n0.250000 0.820792 0.570792 As\n0.750000 0.179208 0.429208 As\n0.823262 0.323262 0.000000 As\n0.676738 0.676738 0.500000 As\n0.176738 0.676738 0.000000 As\n0.323262 0.323262 0.500000 As\n0.121706 0.976704 0.598411 O\n0.378294 0.976704 0.854998 O\n0.621706 0.023296 0.145002 O\n0.878294 0.023296 0.401589 O\n0.144127 0.582150 0.438023 O\n0.355873 0.793896 0.438023 O\n0.855873 0.417850 0.561977 O\n0.644127 0.206104 0.561977 O\n0.141488 0.403608 0.826171 O\n0.358512 0.184683 0.262120 O\n0.422563 0.596392 0.737880 O\n0.077437 0.815317 0.173829 O\n0.651769 0.806132 0.425980 O\n0.848231 0.274211 0.154364 O\n0.619848 0.193868 0.845636 O\n0.880152 0.725789 0.574020 O\n0.348231 0.193868 0.574020 O\n0.151769 0.725789 0.845636 O\n0.380152 0.806132 0.154364 O\n0.119848 0.274211 0.425980 O\n0.922563 0.184683 0.826171 O\n0.577437 0.403608 0.262120 O\n0.641488 0.815317 0.737880 O\n0.858512 0.596392 0.173829 O\n",
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"nelements": 3,
"elements": [
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],
"chemical_system": "As-Fe-O",
"density": 3.8786798913325446,
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"formula_full": "Fe6 As6 O24",
"formula_reduced": "FeAsO4",
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"updated_at": "2021-11-28T01:38:37.414000Z",
"spacegroup": 74
},
{
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"created_at": "2022-09-04T14:48:14.722950Z",
"structure_string": "K2 Sn4 Au8\n1.0\n-4.527187 4.527187 4.216799\n4.527187 -4.527187 4.216799\n4.527187 4.527187 -4.216799\nK Sn Au\n2 4 8\ndirect\n0.000000 0.500000 0.500000 K\n0.500000 0.000000 0.500000 K\n0.607597 0.607597 0.715194 Sn\n0.107597 0.392403 0.000000 Sn\n0.892403 0.892403 0.284806 Sn\n0.392403 0.107597 0.000000 Sn\n0.561769 0.571326 0.301921 Au\n0.269405 0.259848 0.698079 Au\n0.740152 0.438231 0.009557 Au\n0.428674 0.730595 0.990443 Au\n0.769405 0.071326 0.009557 Au\n0.928674 0.938231 0.698079 Au\n0.240152 0.230595 0.301921 Au\n0.061769 0.759848 0.990443 Au\n",
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"elements": [
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],
"chemical_system": "Au-K-Sn",
"density": 10.22534350700169,
"density_atomic": 0.04049750581678618,
"volume": 345.7003022195261,
"volume_molar": 14.87039914814662,
"formula_full": "K2 Sn4 Au8",
"formula_reduced": "K(SnAu2)2",
"formula_anonymous": "AB2C4",
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"updated_at": "2021-11-28T01:38:45.412000Z",
"spacegroup": 120
}
]
}