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{
"id": "mp-1221967",
"created_at": "2022-09-04T14:43:07.511534Z",
"structure_string": "Mg1 Fe1 Si2 O6\n1.0\n1.361709 -4.683833 0.000000\n1.361709 4.683833 0.000000\n0.000000 0.000000 6.741187\nMg Fe Si O\n1 1 2 6\ndirect\n0.263247 0.736753 0.500000 Mg\n0.739278 0.260722 0.000000 Fe\n0.999550 0.000450 0.250524 Si\n0.999550 0.000450 0.749476 Si\n0.376024 0.623976 0.798871 O\n0.626275 0.373725 0.695733 O\n0.376024 0.623976 0.201129 O\n0.626275 0.373725 0.304267 O\n0.064168 0.935832 0.000000 O\n0.929608 0.070392 0.500000 O\n",
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{
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"structure_string": "Ce1 Nd1 Al2 O6\n1.0\n3.786159 3.785766 0.000000\n-3.786159 3.785766 0.000000\n0.000000 3.754936 3.811992\nCe Nd Al O\n1 1 2 6\ndirect\n0.750835 0.750835 0.498940 Ce\n0.247491 0.247491 0.502220 Nd\n0.999743 0.500221 0.999996 Al\n0.500221 0.999743 0.999996 Al\n0.214134 0.789044 0.997033 O\n0.789044 0.214134 0.997033 O\n0.233922 0.767779 0.499866 O\n0.767779 0.233922 0.499866 O\n0.695610 0.695610 0.034288 O\n0.301220 0.301220 0.970763 O\n",
"nsites": 10,
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],
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"volume": 109.27846624934926,
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"formula_full": "Ce1 Nd1 Al2 O6",
"formula_reduced": "CeNdAl2O6",
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"energy": -84.37139615999999,
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"updated_at": "2021-11-28T01:36:03.933000Z",
"spacegroup": 8
},
{
"id": "mp-1103874",
"created_at": "2022-09-04T14:43:07.604527Z",
"structure_string": "Mn1 Tl1 V4 S8\n1.0\n0.000000 3.289524 0.000000\n-0.050693 0.000000 8.487239\n8.492076 -1.644761 -2.155479\nMn Tl V S\n1 1 4 8\ndirect\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Tl\n0.711356 0.859457 0.422712 V\n0.288644 0.140543 0.577288 V\n0.648578 0.497829 0.297156 V\n0.351422 0.502171 0.702844 V\n0.840853 0.004203 0.681706 S\n0.159147 0.995797 0.318294 S\n0.758773 0.337811 0.517545 S\n0.241227 0.662189 0.482455 S\n0.918329 0.677020 0.836658 S\n0.081671 0.322980 0.163342 S\n0.571027 0.673899 0.142054 S\n0.428973 0.326101 0.857946 S\n",
"nsites": 14,
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"elements": [
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"Tl",
"V",
"S"
],
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"density": 5.047661580712498,
"density_atomic": 0.05913894608977262,
"volume": 236.7306305856055,
"volume_molar": 10.183036997071982,
"formula_full": "Mn1 Tl1 V4 S8",
"formula_reduced": "MnTl(VS2)4",
"formula_anonymous": "ABC4D8",
"energy": -96.16514215,
"energy_per_atom": -6.868938725,
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"updated_at": "2021-11-28T01:36:06.031000Z",
"spacegroup": 12
},
{
"id": "mp-1095396",
"created_at": "2022-09-04T14:43:07.612212Z",
"structure_string": "Na2 Ge4 Pd6\n1.0\n0.000000 0.000000 -5.968595\n-3.680856 4.989123 -2.984298\n3.680856 4.989123 -2.984298\nNa Ge Pd\n2 4 6\ndirect\n0.049685 0.250000 0.250000 Na\n0.950315 0.750000 0.750000 Na\n0.387387 0.425513 0.425513 Ge\n0.612613 0.574487 0.574487 Ge\n0.261588 0.925513 0.925513 Ge\n0.738412 0.074487 0.074487 Ge\n0.500000 0.799062 0.200938 Pd\n0.000000 0.299062 0.700938 Pd\n0.500000 0.200938 0.799062 Pd\n0.000000 0.700938 0.299062 Pd\n0.500000 0.000000 0.500000 Pd\n0.500000 0.500000 0.000000 Pd\n",
"nsites": 12,
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"elements": [
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"Ge",
"Pd"
],
"chemical_system": "Ge-Na-Pd",
"density": 7.385928303971727,
"density_atomic": 0.05474016485702405,
"volume": 219.21746182794342,
"volume_molar": 11.001320101481685,
"formula_full": "Na2 Ge4 Pd6",
"formula_reduced": "NaGe2Pd3",
"formula_anonymous": "AB2C3",
"energy": -58.22211536,
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"total_magnetization": 2.15e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.329000Z",
"spacegroup": 74
},
{
"id": "mp-1105213",
"created_at": "2022-09-04T14:43:07.435981Z",
"structure_string": "Er2 Tl2 P4 Se12\n1.0\n7.598243 0.000000 0.000000\n0.000000 6.824865 0.000000\n0.000000 0.214648 10.356357\nEr Tl P Se\n2 2 4 12\ndirect\n0.497880 0.284106 0.501891 Er\n0.997880 0.715894 0.498109 Er\n0.221267 0.818601 0.992123 Tl\n0.721267 0.181399 0.007877 Tl\n0.009534 0.187063 0.675099 P\n0.509534 0.812937 0.324901 P\n0.229597 0.311345 0.794550 P\n0.729597 0.688655 0.205450 P\n0.413226 0.093656 0.245010 Se\n0.913226 0.906344 0.754990 Se\n0.441656 0.100155 0.766074 Se\n0.941656 0.899845 0.233926 Se\n0.808904 0.425276 0.667630 Se\n0.308904 0.574724 0.332370 Se\n0.136834 0.348736 0.990131 Se\n0.636834 0.651264 0.009869 Se\n0.309269 0.569396 0.669157 Se\n0.809269 0.430604 0.330843 Se\n0.136033 0.127001 0.483964 Se\n0.636033 0.872999 0.516036 Se\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Er",
"Tl",
"P",
"Se"
],
"chemical_system": "Er-P-Se-Tl",
"density": 5.610991305951909,
"density_atomic": 0.037240520211150444,
"volume": 537.0494259103197,
"volume_molar": 16.17093618954568,
"formula_full": "Er2 Tl2 P4 Se12",
"formula_reduced": "ErTl(PSe3)2",
"formula_anonymous": "ABC2D6",
"energy": -95.42752537,
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"updated_at": "2021-11-28T01:35:58.129000Z",
"spacegroup": 4
},
{
"id": "mp-642737",
"created_at": "2022-09-04T14:43:07.439962Z",
"structure_string": "Cu4 H6 Cl2 O6\n1.0\n5.076980 -3.458376 0.000000\n5.076980 3.458376 0.000000\n2.721176 0.000000 5.507385\nCu H Cl O\n4 6 2 6\ndirect\n0.500000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.771911 0.771911 0.174918 H\n0.174918 0.771911 0.771911 H\n0.771911 0.174918 0.771911 H\n0.228089 0.228089 0.825082 H\n0.825082 0.228089 0.228089 H\n0.228089 0.825082 0.228089 H\n0.811637 0.811637 0.811637 Cl\n0.188363 0.188363 0.188363 Cl\n0.730334 0.355593 0.730334 O\n0.730334 0.730334 0.355593 O\n0.355593 0.730334 0.730334 O\n0.269666 0.644407 0.269666 O\n0.269666 0.269666 0.644407 O\n0.644407 0.269666 0.269666 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
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"H",
"Cl",
"O"
],
"chemical_system": "Cl-Cu-H-O",
"density": 3.6674160949580865,
"density_atomic": 0.09307207808239083,
"volume": 193.39849685171677,
"volume_molar": 6.470405393408084,
"formula_full": "Cu4 H6 Cl2 O6",
"formula_reduced": "Cu2H3ClO3",
"formula_anonymous": "AB2C3D3",
"energy": -89.15390036,
"energy_per_atom": -4.952994464444444,
"energy_above_hull": null,
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"energy_uncorrected": -83.80390036,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:13.638000Z",
"spacegroup": 166
},
{
"id": "mp-1206178",
"created_at": "2022-09-04T14:43:07.459010Z",
"structure_string": "Sr2 Sc1 Re1 O6\n1.0\n0.000000 4.052390 4.052390\n4.052390 0.000000 4.052390\n4.052390 4.052390 0.000000\nSr Sc Re O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Sc\n0.000000 0.000000 0.000000 Re\n0.756999 0.243001 0.243001 O\n0.243001 0.756999 0.756999 O\n0.243001 0.756999 0.243001 O\n0.756999 0.243001 0.756999 O\n0.243001 0.243001 0.756999 O\n0.756999 0.756999 0.243001 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Sc",
"Re",
"O"
],
"chemical_system": "O-Re-Sc-Sr",
"density": 6.268078586657322,
"density_atomic": 0.07513396347293742,
"volume": 133.09560068133382,
"volume_molar": 8.015204418397444,
"formula_full": "Sr2 Sc1 Re1 O6",
"formula_reduced": "Sr2ScReO6",
"formula_anonymous": "ABC2D6",
"energy": -82.52222288,
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"updated_at": "2021-11-28T01:36:01.683000Z",
"spacegroup": 225
},
{
"id": "mp-1198748",
"created_at": "2022-09-04T14:43:07.460632Z",
"structure_string": "Co4 H72 Br8 N24 Cl4 O12\n1.0\n7.666366 0.000000 0.000000\n0.000000 12.396326 0.000000\n0.000000 4.344701 13.333359\nCo H Br N Cl O\n4 72 8 24 4 12\ndirect\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.500000 Co\n0.137846 0.889794 0.168216 H\n0.637846 0.610206 0.831784 H\n0.862154 0.110206 0.831784 H\n0.362154 0.389794 0.168216 H\n0.294232 0.934283 0.084179 H\n0.794232 0.565717 0.915821 H\n0.705768 0.065717 0.915821 H\n0.205768 0.434283 0.084179 H\n0.176489 0.821405 0.087569 H\n0.676489 0.678595 0.912431 H\n0.823511 0.178595 0.912431 H\n0.323511 0.321405 0.087569 H\n0.875103 0.081567 0.130287 H\n0.375103 0.418433 0.869713 H\n0.124897 0.918433 0.869713 H\n0.624897 0.581567 0.130287 H\n0.988602 0.181610 0.046843 H\n0.488602 0.318390 0.953157 H\n0.011398 0.818390 0.953157 H\n0.511398 0.681610 0.046843 H\n0.089327 0.085641 0.139142 H\n0.589327 0.414359 0.860858 H\n0.910673 0.914359 0.860858 H\n0.410673 0.585641 0.139142 H\n0.211735 0.166205 0.943924 H\n0.711735 0.333795 0.056076 H\n0.788265 0.833795 0.056076 H\n0.288265 0.666205 0.943924 H\n0.163807 0.121228 0.846573 H\n0.663807 0.378772 0.153427 H\n0.836193 0.878772 0.153427 H\n0.336193 0.621228 0.846573 H\n0.307244 0.051374 0.931446 H\n0.807244 0.448626 0.068554 H\n0.692756 0.948626 0.068554 H\n0.192756 0.551374 0.931446 H\n0.684503 0.020063 0.342468 H\n0.184503 0.479937 0.657532 H\n0.315497 0.979937 0.657532 H\n0.815497 0.520063 0.342468 H\n0.618257 0.148349 0.342975 H\n0.118257 0.351651 0.657025 H\n0.381743 0.851651 0.657025 H\n0.881743 0.648349 0.342975 H\n0.486946 0.065565 0.305907 H\n0.986946 0.434435 0.694093 H\n0.513054 0.934435 0.694093 H\n0.013054 0.565565 0.305907 H\n0.431498 0.212842 0.432420 H\n0.931498 0.287158 0.567580 H\n0.568502 0.787158 0.567580 H\n0.068502 0.712842 0.432420 H\n0.413449 0.170034 0.555461 H\n0.913449 0.329966 0.444539 H\n0.586551 0.829966 0.444539 H\n0.086551 0.670034 0.555461 H\n0.254550 0.143621 0.487303 H\n0.754550 0.356379 0.512697 H\n0.745450 0.856379 0.512697 H\n0.245450 0.643621 0.487303 H\n0.807536 0.088420 0.493841 H\n0.307536 0.411580 0.506159 H\n0.192464 0.911580 0.506159 H\n0.692464 0.588420 0.493841 H\n0.785137 0.982520 0.598281 H\n0.285137 0.517480 0.401719 H\n0.214863 0.017480 0.401719 H\n0.714863 0.482520 0.598281 H\n0.695750 0.104452 0.590313 H\n0.195750 0.395548 0.409687 H\n0.304250 0.895548 0.409687 H\n0.804250 0.604452 0.590313 H\n0.584573 0.373099 0.317268 Br\n0.084573 0.126901 0.682732 Br\n0.415427 0.626901 0.682732 Br\n0.915427 0.873099 0.317268 Br\n0.017409 0.366061 0.918248 Br\n0.517409 0.133939 0.081752 Br\n0.982591 0.633939 0.081752 Br\n0.482591 0.866061 0.918248 Br\n0.170027 0.901470 0.094144 N\n0.670027 0.598530 0.905856 N\n0.829973 0.098530 0.905856 N\n0.329973 0.401470 0.094144 N\n0.988153 0.096594 0.088974 N\n0.488153 0.403406 0.911026 N\n0.011847 0.903406 0.911026 N\n0.511847 0.596594 0.088974 N\n0.191109 0.095171 0.922885 N\n0.691109 0.404829 0.077115 N\n0.808891 0.904829 0.077115 N\n0.308891 0.595171 0.922885 N\n0.580721 0.064831 0.358425 N\n0.080721 0.435169 0.641575 N\n0.419279 0.935169 0.641575 N\n0.919279 0.564831 0.358425 N\n0.388265 0.146420 0.492875 N\n0.888265 0.353580 0.507125 N\n0.611735 0.853580 0.507125 N\n0.111735 0.646420 0.492875 N\n0.719444 0.049627 0.549659 N\n0.219444 0.450373 0.450341 N\n0.280556 0.950373 0.450341 N\n0.780556 0.549627 0.549659 N\n0.028380 0.229264 0.294999 Cl\n0.528380 0.270736 0.705001 Cl\n0.971620 0.770736 0.705001 Cl\n0.471620 0.729264 0.294999 Cl\n0.080069 0.346708 0.293212 O\n0.580069 0.153292 0.706788 O\n0.919931 0.653292 0.706788 O\n0.419931 0.846708 0.293212 O\n0.182156 0.174988 0.261396 O\n0.682156 0.325012 0.738604 O\n0.817844 0.825012 0.738604 O\n0.317844 0.674988 0.261396 O\n0.996218 0.161977 0.404379 O\n0.496218 0.338023 0.595621 O\n0.003782 0.838023 0.595621 O\n0.503782 0.661977 0.404379 O\n",
"nsites": 124,
"nelements": 6,
"elements": [
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"Br",
"N",
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"O"
],
"chemical_system": "Br-Cl-Co-H-N-O",
"density": 2.1196874542649966,
"density_atomic": 0.09785872986331462,
"volume": 1267.1327348433658,
"volume_molar": 6.15391265389557,
"formula_full": "Co4 H72 Br8 N24 Cl4 O12",
"formula_reduced": "CoH18Br2N6ClO3",
"formula_anonymous": "ABC2D3E6F18",
"energy": -624.38887261,
"energy_per_atom": -5.0353941339516135,
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"updated_at": "2021-11-28T01:35:59.050000Z",
"spacegroup": 14
},
{
"id": "mp-1219827",
"created_at": "2022-09-04T14:43:07.467282Z",
"structure_string": "Pu4 Al4 Fe4\n1.0\n2.724415 -4.480361 0.000000\n2.724415 4.480361 0.000000\n0.000000 0.000000 8.545909\nPu Al Fe\n4 4 4\ndirect\n0.660993 0.339007 0.294333 Pu\n0.336534 0.663466 0.171132 Pu\n0.336534 0.663466 0.828868 Pu\n0.660993 0.339007 0.705667 Pu\n0.005624 0.994376 0.244495 Al\n0.005624 0.994376 0.755505 Al\n0.650223 0.838879 0.500000 Al\n0.161121 0.349777 0.500000 Al\n0.158100 0.841900 0.500000 Fe\n0.335404 0.154349 0.000000 Fe\n0.845651 0.664596 0.000000 Fe\n0.840966 0.159034 0.000000 Fe\n",
"nsites": 12,
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"elements": [
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],
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"density": 10.405234508677038,
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"volume": 208.62892994651207,
"volume_molar": 10.469939856217291,
"formula_full": "Pu4 Al4 Fe4",
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