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{
"id": "mp-1217371",
"created_at": "2022-09-04T14:48:30.957094Z",
"structure_string": "Te3 Mo2 Se1\n1.0\n1.749751 -3.030657 0.000000\n1.749751 3.030657 0.000000\n0.000000 0.000000 15.095058\nTe Mo Se\n3 2 1\ndirect\n0.333333 0.666667 0.872749 Te\n0.333333 0.666667 0.629771 Te\n0.666667 0.333333 0.366065 Te\n0.666667 0.333333 0.751162 Mo\n0.333333 0.666667 0.243311 Mo\n0.666667 0.333333 0.136943 Se\n",
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{
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"structure_string": "Sr4 Sn9 Au7\n1.0\n4.821809 0.000000 0.000000\n0.000000 4.821809 0.000000\n0.000000 0.000000 22.952767\nSr Sn Au\n4 9 7\ndirect\n0.500000 0.000000 0.870261 Sr\n0.500000 0.000000 0.382747 Sr\n0.000000 0.500000 0.129739 Sr\n0.000000 0.500000 0.617253 Sr\n0.500000 0.000000 0.071350 Sn\n0.500000 0.000000 0.562796 Sn\n0.000000 0.500000 0.928650 Sn\n0.000000 0.500000 0.437204 Sn\n0.500000 0.500000 0.745760 Sn\n0.500000 0.500000 0.254240 Sn\n0.000000 0.000000 0.745377 Sn\n0.000000 0.000000 0.254623 Sn\n0.500000 0.500000 0.000000 Sn\n0.500000 0.000000 0.188002 Au\n0.500000 0.000000 0.680980 Au\n0.000000 0.500000 0.811998 Au\n0.000000 0.500000 0.319020 Au\n0.500000 0.500000 0.500000 Au\n0.000000 0.000000 0.000000 Au\n0.000000 0.000000 0.500000 Au\n",
"nsites": 20,
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"volume": 533.6482069583428,
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"formula_full": "Sr4 Sn9 Au7",
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"updated_at": "2021-11-28T01:34:35.363000Z",
"spacegroup": 115
},
{
"id": "mp-1113921",
"created_at": "2022-09-04T14:41:31.276989Z",
"structure_string": "Na2 Li1 Er1 Cl6\n1.0\n0.000000 5.109729 5.109729\n5.109729 0.000000 5.109729\n5.109729 5.109729 0.000000\nNa Li Er Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Er\n0.746498 0.253502 0.253502 Cl\n0.253502 0.253502 0.746498 Cl\n0.253502 0.746498 0.746498 Cl\n0.253502 0.746498 0.253502 Cl\n0.746498 0.253502 0.746498 Cl\n0.746498 0.746498 0.253502 Cl\n",
"nsites": 10,
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"elements": [
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"density": 2.6940807939908304,
"density_atomic": 0.037477999574218816,
"volume": 266.8232059770612,
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"formula_full": "Na2 Li1 Er1 Cl6",
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"formula_anonymous": "ABC2D6",
"energy": -42.73905182,
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"spacegroup": 225
},
{
"id": "mp-1147565",
"created_at": "2022-09-04T14:46:56.445648Z",
"structure_string": "Cu4 Pb8 Br8 O8\n1.0\n7.784419 0.105461 0.000000\n0.105461 7.784419 0.000000\n0.000000 0.000000 12.330935\nCu Pb Br O\n4 8 8 8\ndirect\n0.125000 0.625000 0.417490 Cu\n0.625000 0.125000 0.417490 Cu\n0.375000 0.875000 0.582510 Cu\n0.875000 0.375000 0.582510 Cu\n0.375000 0.375000 0.101748 Pb\n0.375000 0.875000 0.102473 Pb\n0.875000 0.375000 0.102473 Pb\n0.875000 0.875000 0.101748 Pb\n0.125000 0.125000 0.898252 Pb\n0.125000 0.625000 0.897527 Pb\n0.625000 0.125000 0.897527 Pb\n0.625000 0.625000 0.898252 Pb\n0.375000 0.375000 0.377707 Br\n0.375000 0.875000 0.388545 Br\n0.875000 0.375000 0.388545 Br\n0.875000 0.875000 0.377707 Br\n0.125000 0.125000 0.622293 Br\n0.125000 0.625000 0.611455 Br\n0.625000 0.125000 0.611455 Br\n0.625000 0.625000 0.622293 Br\n0.374986 0.125014 0.000000 O\n0.375014 0.624986 0.000000 O\n0.875014 0.124986 0.000000 O\n0.874986 0.625014 0.000000 O\n0.125014 0.374986 0.000000 O\n0.124986 0.875014 0.000000 O\n0.624986 0.375014 0.000000 O\n0.625014 0.874986 0.000000 O\n",
"nsites": 28,
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"elements": [
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"chemical_system": "Br-Cu-O-Pb",
"density": 5.9546320153920895,
"density_atomic": 0.03747911547090238,
"volume": 747.0827325617738,
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"formula_full": "Cu4 Pb8 Br8 O8",
"formula_reduced": "CuPb2(BrO)2",
"formula_anonymous": "AB2C2D2",
"energy": -126.90077871,
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{
"id": "mp-982388",
"created_at": "2022-09-04T14:46:56.327523Z",
"structure_string": "Ho1 Tm1 Mg2\n1.0\n0.000000 3.764816 3.764816\n3.764816 0.000000 3.764816\n3.764816 3.764816 0.000000\nHo Tm Mg\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ho\n0.000000 0.000000 0.000000 Tm\n0.250000 0.250000 0.250000 Mg\n0.750000 0.750000 0.750000 Mg\n",
"nsites": 4,
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"elements": [
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"density": 5.951005543551523,
"density_atomic": 0.03747992637229188,
"volume": 106.72379556639459,
"volume_molar": 16.067642983557306,
"formula_full": "Ho1 Tm1 Mg2",
"formula_reduced": "HoTmMg2",
"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:37:46.014000Z",
"spacegroup": 225
},
{
"id": "mp-1206544",
"created_at": "2022-09-04T14:48:26.538872Z",
"structure_string": "Sr2 Tl4 Pt2\n1.0\n2.195450 -5.621143 0.000000\n2.195450 5.621143 0.000000\n0.000000 0.000000 8.647853\nSr Tl Pt\n2 4 2\ndirect\n0.565159 0.434841 0.250000 Sr\n0.434841 0.565159 0.750000 Sr\n0.854431 0.145569 0.049427 Tl\n0.145569 0.854431 0.950573 Tl\n0.145569 0.854431 0.549427 Tl\n0.854431 0.145569 0.450573 Tl\n0.278424 0.721576 0.250000 Pt\n0.721576 0.278424 0.750000 Pt\n",
"nsites": 8,
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"elements": [
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"Pt"
],
"chemical_system": "Pt-Sr-Tl",
"density": 10.758861919141403,
"density_atomic": 0.03748033881230166,
"volume": 213.4452423192682,
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"formula_full": "Sr2 Tl4 Pt2",
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"formula_anonymous": "ABC2",
"energy": -28.65754644,
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"updated_at": "2021-11-28T01:39:21.473000Z",
"spacegroup": 63
},
{
"id": "mp-1209676",
"created_at": "2022-09-04T14:46:25.632086Z",
"structure_string": "Rb2 Zr12 Mn2 Cl28\n1.0\n6.616875 -7.349949 0.000000\n6.616875 7.349949 0.000000\n0.000000 0.000000 12.069047\nRb Zr Mn Cl\n2 12 2 28\ndirect\n0.500000 0.500000 0.000000 Rb\n0.000000 0.000000 0.500000 Rb\n0.348877 0.348877 0.389839 Zr\n0.651123 0.651123 0.610161 Zr\n0.151123 0.151123 0.889839 Zr\n0.848877 0.848877 0.110161 Zr\n0.951978 0.190913 0.118405 Zr\n0.048022 0.809087 0.881595 Zr\n0.548022 0.309087 0.618405 Zr\n0.690913 0.451978 0.381595 Zr\n0.451978 0.690913 0.381595 Zr\n0.309087 0.548022 0.618405 Zr\n0.809087 0.048022 0.881595 Zr\n0.190913 0.951978 0.118405 Zr\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.116577 0.363595 0.006621 Cl\n0.883423 0.636405 0.993379 Cl\n0.383423 0.136405 0.506621 Cl\n0.863595 0.616577 0.493379 Cl\n0.616577 0.863595 0.493379 Cl\n0.136405 0.383423 0.506621 Cl\n0.636405 0.883423 0.993379 Cl\n0.363595 0.116577 0.006621 Cl\n0.750160 0.249840 0.000000 Cl\n0.249840 0.750160 0.000000 Cl\n0.749840 0.250160 0.500000 Cl\n0.250160 0.749840 0.500000 Cl\n0.899672 0.399672 0.250000 Cl\n0.100328 0.600328 0.750000 Cl\n0.600328 0.100328 0.750000 Cl\n0.399672 0.899672 0.250000 Cl\n0.156196 0.156196 0.258324 Cl\n0.843804 0.843804 0.741676 Cl\n0.343804 0.343804 0.758324 Cl\n0.656196 0.656196 0.241676 Cl\n0.289554 0.535418 0.253446 Cl\n0.710446 0.464582 0.746554 Cl\n0.210446 0.964582 0.753446 Cl\n0.035418 0.789554 0.246554 Cl\n0.789554 0.035418 0.246554 Cl\n0.964582 0.210446 0.753446 Cl\n0.464582 0.710446 0.746554 Cl\n0.535418 0.289554 0.253446 Cl\n",
"nsites": 44,
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{
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"created_at": "2022-09-04T14:39:36.836052Z",
"structure_string": "Na12 Ge4 Se12\n1.0\n12.079930 0.000000 0.000000\n0.000000 8.362382 0.000000\n0.000000 4.105833 7.395182\nNa Ge Se\n12 4 12\ndirect\n0.269922 0.225407 0.531399 Na\n0.769922 0.274593 0.468601 Na\n0.730078 0.774593 0.468601 Na\n0.230078 0.725407 0.531399 Na\n0.558511 0.015179 0.771183 Na\n0.058511 0.484821 0.228817 Na\n0.441489 0.984821 0.228817 Na\n0.941489 0.515179 0.771183 Na\n0.162051 0.976313 0.004804 Na\n0.662051 0.523687 0.995196 Na\n0.837949 0.023687 0.995196 Na\n0.337949 0.476313 0.004804 Na\n0.989898 0.962944 0.659722 Ge\n0.489898 0.537056 0.340278 Ge\n0.010102 0.037056 0.340278 Ge\n0.510102 0.462944 0.659722 Ge\n0.381439 0.227249 0.838723 Se\n0.881439 0.272751 0.161277 Se\n0.618561 0.772751 0.161277 Se\n0.118561 0.727249 0.838723 Se\n0.469153 0.735818 0.670442 Se\n0.969153 0.764182 0.329558 Se\n0.530847 0.264182 0.329558 Se\n0.030847 0.235818 0.670442 Se\n0.697710 0.367503 0.746063 Se\n0.197710 0.132497 0.253937 Se\n0.302290 0.632497 0.253937 Se\n0.802290 0.867503 0.746063 Se\n",
"nsites": 28,
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"formula_full": "Na12 Ge4 Se12",
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{
"id": "mp-984767",
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"structure_string": "Dy1 Ho1 In2\n1.0\n0.000000 3.764763 3.764763\n3.764763 0.000000 3.764763\n3.764763 3.764763 0.000000\nDy Ho In\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Dy\n0.000000 0.000000 0.000000 Ho\n0.250000 0.250000 0.250000 In\n0.750000 0.750000 0.750000 In\n",
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"spacegroup": 225
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{
"id": "mp-645418",
"created_at": "2022-09-04T14:45:24.276100Z",
"structure_string": "Fe2 Cl6\n1.0\n3.865541 0.000000 0.000000\n0.696606 7.491709 0.000000\n1.542194 1.463376 7.370070\nFe Cl\n2 6\ndirect\n0.147554 0.702089 0.222014 Fe\n0.225585 0.326475 0.529753 Fe\n0.315629 0.259822 0.797732 Cl\n0.998923 0.606043 0.531729 Cl\n0.226232 0.750791 0.933685 Cl\n0.012508 0.086603 0.507126 Cl\n0.443888 0.423968 0.239165 Cl\n0.607427 0.856495 0.240690 Cl\n",
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{
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"structure_string": "Na4 Zn2 Sn4 S12\n1.0\n0.000000 6.591800 11.996514\n3.711112 0.000000 11.996514\n3.711112 6.591800 0.000000\nNa Zn Sn S\n4 2 4 12\ndirect\n0.289660 0.305166 0.549449 Na\n0.855724 0.549449 0.305166 Na\n0.700551 0.394276 0.960340 Na\n0.944834 0.960340 0.394276 Na\n0.583916 0.916084 0.916084 Zn\n0.333916 0.666084 0.666084 Zn\n0.826954 0.950233 0.925781 Sn\n0.297032 0.925781 0.950233 Sn\n0.324219 0.952968 0.423046 Sn\n0.299767 0.423046 0.952968 Sn\n0.881610 0.775237 0.693752 S\n0.649400 0.693752 0.775237 S\n0.556248 0.600600 0.368390 S\n0.474763 0.368390 0.600600 S\n0.444127 0.327372 0.164909 S\n0.063593 0.164909 0.327372 S\n0.085091 0.186407 0.805873 S\n0.922628 0.805873 0.186407 S\n0.988926 0.978340 0.720116 S\n0.312619 0.720116 0.978340 S\n0.529884 0.937381 0.261074 S\n0.271660 0.261074 0.937381 S\n",
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"formation_energy_per_atom": null,
"energy_uncorrected": -89.01310792,
"band_gap": 1.7271,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.74e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:29.800000Z",
"spacegroup": 43
},
{
"id": "mp-583553",
"created_at": "2022-09-04T14:48:30.720837Z",
"structure_string": "Mo24 Pb4 Cl56\n1.0\n13.086287 0.000000 0.000000\n0.000000 13.086287 0.000000\n0.000000 0.000000 13.086287\nMo Pb Cl\n24 4 56\ndirect\n0.787333 0.115385 0.279010 Mo\n0.279010 0.787333 0.115385 Mo\n0.615385 0.220990 0.287333 Mo\n0.115385 0.720990 0.212667 Mo\n0.720990 0.212667 0.115385 Mo\n0.884615 0.720990 0.787333 Mo\n0.384615 0.220990 0.712667 Mo\n0.220990 0.287333 0.615385 Mo\n0.720990 0.787333 0.884615 Mo\n0.787333 0.884615 0.720990 Mo\n0.615385 0.779010 0.712667 Mo\n0.779010 0.712667 0.615385 Mo\n0.712667 0.384615 0.220990 Mo\n0.884615 0.279010 0.212667 Mo\n0.779010 0.287333 0.384615 Mo\n0.287333 0.615385 0.220990 Mo\n0.712667 0.615385 0.779010 Mo\n0.220990 0.712667 0.384615 Mo\n0.279010 0.212667 0.884615 Mo\n0.115385 0.279010 0.787333 Mo\n0.287333 0.384615 0.779010 Mo\n0.384615 0.779010 0.287333 Mo\n0.212667 0.884615 0.279010 Mo\n0.212667 0.115385 0.720990 Mo\n0.750000 0.750000 0.250000 Pb\n0.250000 0.250000 0.250000 Pb\n0.250000 0.750000 0.750000 Pb\n0.750000 0.250000 0.750000 Pb\n0.939552 0.678055 0.158908 Cl\n0.938526 0.813636 0.629642 Cl\n0.186364 0.629642 0.061474 Cl\n0.561474 0.313636 0.129642 Cl\n0.178055 0.658908 0.560448 Cl\n0.841092 0.939552 0.321945 Cl\n0.061474 0.186364 0.629642 Cl\n0.560448 0.821945 0.341092 Cl\n0.321945 0.841092 0.939552 Cl\n0.686364 0.870358 0.561474 Cl\n0.439552 0.821945 0.658908 Cl\n0.313636 0.870358 0.438526 Cl\n0.114635 0.885365 0.114635 Cl\n0.629642 0.061474 0.186364 Cl\n0.614635 0.614635 0.614635 Cl\n0.686364 0.129642 0.438526 Cl\n0.370358 0.938526 0.186364 Cl\n0.341092 0.560448 0.821945 Cl\n0.439552 0.178055 0.341092 Cl\n0.885365 0.114635 0.114635 Cl\n0.129642 0.438526 0.686364 Cl\n0.821945 0.341092 0.560448 Cl\n0.438526 0.686364 0.129642 Cl\n0.060448 0.321945 0.158908 Cl\n0.178055 0.341092 0.439552 Cl\n0.438526 0.313636 0.870358 Cl\n0.370358 0.061474 0.813636 Cl\n0.821945 0.658908 0.439552 Cl\n0.114635 0.114635 0.885365 Cl\n0.158908 0.060448 0.321945 Cl\n0.678055 0.158908 0.939552 Cl\n0.186364 0.370358 0.938526 Cl\n0.939552 0.321945 0.841092 Cl\n0.813636 0.370358 0.061474 Cl\n0.885365 0.885365 0.885365 Cl\n0.870358 0.438526 0.313636 Cl\n0.129642 0.561474 0.313636 Cl\n0.560448 0.178055 0.658908 Cl\n0.061474 0.813636 0.370358 Cl\n0.658908 0.439552 0.821945 Cl\n0.561474 0.686364 0.870358 Cl\n0.313636 0.129642 0.561474 Cl\n0.870358 0.561474 0.686364 Cl\n0.158908 0.939552 0.678055 Cl\n0.060448 0.678055 0.841092 Cl\n0.841092 0.060448 0.678055 Cl\n0.341092 0.439552 0.178055 Cl\n0.614635 0.385365 0.385365 Cl\n0.678055 0.841092 0.060448 Cl\n0.321945 0.158908 0.060448 Cl\n0.629642 0.938526 0.813636 Cl\n0.658908 0.560448 0.178055 Cl\n0.385365 0.385365 0.614635 Cl\n0.385365 0.614635 0.385365 Cl\n0.938526 0.186364 0.370358 Cl\n0.813636 0.629642 0.938526 Cl\n",
"nsites": 84,
"nelements": 3,
"elements": [
"Mo",
"Pb",
"Cl"
],
"chemical_system": "Cl-Mo-Pb",
"density": 3.791334529384044,
"density_atomic": 0.03748262205486595,
"volume": 2241.038523853622,
"volume_molar": 16.066487427653726,
"formula_full": "Mo24 Pb4 Cl56",
"formula_reduced": "Mo6PbCl14",
"formula_anonymous": "AB6C14",
"energy": -495.28897327,
"energy_per_atom": -5.896297300833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -460.90497327,
"band_gap": 2.6058000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.13e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:40:01.157000Z",
"spacegroup": 201
}
]
}