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{
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"results": [
{
"id": "mp-540629",
"created_at": "2022-09-04T14:46:10.907310Z",
"structure_string": "Al8 Te8 Cl28\n1.0\n11.474778 0.000000 0.000000\n0.000000 9.550737 0.000000\n0.000000 0.953476 13.706280\nAl Te Cl\n8 8 28\ndirect\n0.177403 0.117984 0.295478 Al\n0.677403 0.882016 0.204522 Al\n0.822597 0.882016 0.704522 Al\n0.322597 0.117984 0.795478 Al\n0.082271 0.739161 0.343963 Al\n0.582271 0.260839 0.156037 Al\n0.917729 0.260839 0.656037 Al\n0.417729 0.739161 0.843963 Al\n0.153726 0.433233 0.034888 Te\n0.653726 0.566767 0.465112 Te\n0.846274 0.566767 0.965112 Te\n0.346274 0.433233 0.534888 Te\n0.935238 0.324101 0.050668 Te\n0.435238 0.675899 0.449332 Te\n0.064762 0.675899 0.949332 Te\n0.564762 0.324101 0.550668 Te\n0.168053 0.109866 0.138622 Cl\n0.668053 0.890134 0.361378 Cl\n0.831947 0.890134 0.861378 Cl\n0.331947 0.109866 0.638622 Cl\n0.122899 0.316751 0.338440 Cl\n0.622899 0.683249 0.161560 Cl\n0.877101 0.683249 0.661560 Cl\n0.377101 0.316751 0.838440 Cl\n0.332793 0.041788 0.364044 Cl\n0.832793 0.958212 0.135956 Cl\n0.667207 0.958212 0.635956 Cl\n0.167207 0.041788 0.864044 Cl\n0.031772 0.969826 0.352654 Cl\n0.531772 0.030174 0.147346 Cl\n0.968228 0.030174 0.647346 Cl\n0.468228 0.969826 0.852654 Cl\n0.146845 0.682867 0.489123 Cl\n0.646845 0.317133 0.010877 Cl\n0.853155 0.317133 0.510877 Cl\n0.353155 0.682867 0.989123 Cl\n0.216144 0.724647 0.238500 Cl\n0.716144 0.275353 0.261500 Cl\n0.783856 0.275353 0.761500 Cl\n0.283856 0.724647 0.738500 Cl\n0.924370 0.637618 0.310456 Cl\n0.424370 0.362382 0.189544 Cl\n0.075630 0.362382 0.689544 Cl\n0.575630 0.637618 0.810456 Cl\n",
"nsites": 44,
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"Te",
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],
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"volume": 1502.1066807611637,
"volume_molar": 20.55885879109116,
"formula_full": "Al8 Te8 Cl28",
"formula_reduced": "Al2Te2Cl7",
"formula_anonymous": "A2B2C7",
"energy": -176.41512262,
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"updated_at": "2021-11-28T01:37:20.471000Z",
"spacegroup": 14
},
{
"id": "mp-1192488",
"created_at": "2022-09-04T14:47:01.344487Z",
"structure_string": "Al4 Te4 Cl14\n1.0\n8.664986 -0.715187 -0.285600\n-0.897578 11.267063 -0.321685\n-0.415645 -0.363588 12.463258\nAl Te Cl\n4 4 14\ndirect\n0.614896 0.835020 0.700536 Al\n0.385104 0.164980 0.299464 Al\n0.805857 0.411893 0.845395 Al\n0.194143 0.588107 0.154605 Al\n0.930449 0.896895 0.960145 Te\n0.069551 0.103105 0.039855 Te\n0.860863 0.453377 0.469914 Te\n0.139137 0.546623 0.530086 Te\n0.607951 0.827704 0.880875 Cl\n0.392049 0.172296 0.119125 Cl\n0.857891 0.882181 0.671613 Cl\n0.142109 0.117819 0.328387 Cl\n0.528710 0.654617 0.635090 Cl\n0.471290 0.345383 0.364910 Cl\n0.471674 0.960544 0.652339 Cl\n0.528326 0.039456 0.347661 Cl\n0.793595 0.371433 0.006248 Cl\n0.206405 0.628567 0.993752 Cl\n0.760339 0.274009 0.725401 Cl\n0.239661 0.725991 0.274599 Cl\n0.863094 0.587927 0.804147 Cl\n0.136906 0.412073 0.195853 Cl\n",
"nsites": 22,
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"elements": [
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"Te",
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],
"chemical_system": "Al-Cl-Te",
"density": 1.534486301858386,
"density_atomic": 0.01823857928995151,
"volume": 1206.2343042322839,
"volume_molar": 33.018694407397625,
"formula_full": "Al4 Te4 Cl14",
"formula_reduced": "Al2Te2Cl7",
"formula_anonymous": "A2B2C7",
"energy": -83.85901231,
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"updated_at": "2021-11-28T01:37:50.794000Z",
"spacegroup": 2
},
{
"id": "mp-1228524",
"created_at": "2022-09-04T14:43:13.521350Z",
"structure_string": "Al4 Te6\n1.0\n3.700443 6.490961 0.000000\n-3.700443 6.490961 0.000000\n0.000000 4.124847 6.958114\nAl Te\n4 6\ndirect\n0.179569 0.983588 0.497412 Al\n0.811174 0.676216 0.505938 Al\n0.983588 0.179569 0.997412 Al\n0.676216 0.811174 0.005938 Al\n0.296622 0.136668 0.112323 Te\n0.979088 0.781990 0.120260 Te\n0.616739 0.454942 0.139018 Te\n0.136668 0.296622 0.612323 Te\n0.781990 0.979088 0.620260 Te\n0.454942 0.616739 0.639018 Te\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Al-Te",
"density": 4.339510625551456,
"density_atomic": 0.029916841864417534,
"volume": 334.25988094999394,
"volume_molar": 20.12960053501706,
"formula_full": "Al4 Te6",
"formula_reduced": "Al2Te3",
"formula_anonymous": "A2B3",
"energy": -40.62331094,
"energy_per_atom": -4.062331094,
"energy_above_hull": null,
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"energy_uncorrected": -38.09131094,
"band_gap": 1.3615000000000004,
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"updated_at": "2021-11-28T01:36:08.149000Z",
"spacegroup": 9
},
{
"id": "mp-1247924",
"created_at": "2022-09-04T14:45:21.573222Z",
"structure_string": "Al4 Te6\n1.0\n8.969579 0.000004 8.969579\n4.484789 3.661817 4.484789\n-2.101352 0.000001 8.081071\nAl Te\n4 6\ndirect\n0.145983 0.343750 0.534901 Al\n0.370501 0.666667 0.888497 Al\n0.496050 0.316599 0.534901 Al\n0.823066 0.339650 0.534901 Al\n0.011888 0.369499 0.887054 Te\n0.212373 0.666667 0.362881 Te\n0.386338 0.292216 0.887054 Te\n0.539633 0.666667 0.381102 Te\n0.714720 0.338283 0.887054 Te\n0.882782 0.666667 0.351655 Te\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Al",
"Te"
],
"chemical_system": "Al-Te",
"density": 4.3371597325532285,
"density_atomic": 0.029900634669612205,
"volume": 334.4410615525471,
"volume_molar": 20.140511485932635,
"formula_full": "Al4 Te6",
"formula_reduced": "Al2Te3",
"formula_anonymous": "A2B3",
"energy": -40.09048102,
"energy_per_atom": -4.0090481019999995,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:04.660000Z",
"spacegroup": 146
},
{
"id": "mp-29502",
"created_at": "2022-09-04T14:46:18.916049Z",
"structure_string": "Al16 Te24\n1.0\n13.135129 0.000000 0.000000\n0.000000 7.281809 0.000000\n0.000000 0.014254 15.324951\nAl Te\n16 24\ndirect\n0.250568 0.420099 0.307678 Al\n0.750568 0.579901 0.192322 Al\n0.749432 0.579901 0.692322 Al\n0.249432 0.420099 0.807678 Al\n0.093745 0.930991 0.317835 Al\n0.593745 0.069009 0.182165 Al\n0.906255 0.069009 0.682165 Al\n0.406255 0.930991 0.817835 Al\n0.409988 0.921088 0.302787 Al\n0.909988 0.078912 0.197213 Al\n0.590012 0.078912 0.697213 Al\n0.090012 0.921088 0.802787 Al\n0.067419 0.569162 0.188838 Al\n0.567419 0.430838 0.311162 Al\n0.932581 0.430838 0.811162 Al\n0.432581 0.569162 0.688838 Al\n0.257735 0.089542 0.388958 Te\n0.757735 0.910458 0.111042 Te\n0.742265 0.910458 0.611042 Te\n0.242265 0.089542 0.888958 Te\n0.236708 0.418601 0.140189 Te\n0.736708 0.581399 0.359811 Te\n0.763292 0.581399 0.859811 Te\n0.263292 0.418601 0.640189 Te\n0.084164 0.923994 0.142212 Te\n0.584164 0.076006 0.357788 Te\n0.915836 0.076006 0.857788 Te\n0.415836 0.923994 0.642212 Te\n0.424039 0.916880 0.135071 Te\n0.924039 0.083120 0.364929 Te\n0.575961 0.083120 0.864929 Te\n0.075961 0.916880 0.635071 Te\n0.406584 0.592123 0.386289 Te\n0.906584 0.407877 0.113711 Te\n0.593416 0.407877 0.613711 Te\n0.093416 0.592123 0.886289 Te\n0.077251 0.575666 0.364470 Te\n0.577251 0.424334 0.135530 Te\n0.922749 0.424334 0.635530 Te\n0.422749 0.575666 0.864470 Te\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Al",
"Te"
],
"chemical_system": "Al-Te",
"density": 3.9583325839281565,
"density_atomic": 0.02728897799278951,
"volume": 1465.7932594826045,
"volume_molar": 22.068033334158624,
"formula_full": "Al16 Te24",
"formula_reduced": "Al2Te3",
"formula_anonymous": "A2B3",
"energy": -163.54846605,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:20.202000Z",
"spacegroup": 14
},
{
"id": "mp-1214880",
"created_at": "2022-09-04T14:43:04.207116Z",
"structure_string": "Al4 Te8 O22\n1.0\n7.628737 0.000000 0.000000\n0.000000 6.948761 0.000000\n0.000000 1.676285 9.531379\nAl Te O\n4 8 22\ndirect\n0.496976 0.818256 0.114715 Al\n0.503024 0.181744 0.885285 Al\n0.996976 0.181744 0.385285 Al\n0.003024 0.818256 0.614715 Al\n0.640167 0.354634 0.177115 Te\n0.359833 0.645366 0.822885 Te\n0.140167 0.645366 0.322885 Te\n0.859833 0.354634 0.677115 Te\n0.643904 0.824161 0.413908 Te\n0.356096 0.175839 0.586092 Te\n0.143904 0.175839 0.086092 Te\n0.856096 0.824161 0.913908 Te\n0.355059 0.664771 0.015870 O\n0.644941 0.335229 0.984130 O\n0.855059 0.335229 0.484130 O\n0.144941 0.664771 0.515870 O\n0.865141 0.942453 0.451178 O\n0.134859 0.057547 0.548822 O\n0.365141 0.057547 0.048822 O\n0.634859 0.942453 0.951178 O\n0.879851 0.291761 0.215681 O\n0.120149 0.708239 0.784319 O\n0.379851 0.708239 0.284319 O\n0.620149 0.291761 0.715681 O\n0.000000 0.000000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.626136 0.969321 0.231236 O\n0.373864 0.030679 0.768764 O\n0.126136 0.030679 0.268764 O\n0.873864 0.969321 0.731236 O\n0.682623 0.630998 0.151445 O\n0.317377 0.369002 0.848555 O\n0.182623 0.369002 0.348555 O\n0.817377 0.630998 0.651445 O\n",
"nsites": 34,
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"elements": [
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"Te",
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],
"chemical_system": "Al-O-Te",
"density": 4.866359813505786,
"density_atomic": 0.06729195730331267,
"volume": 505.260975643017,
"volume_molar": 8.949272693697589,
"formula_full": "Al4 Te8 O22",
"formula_reduced": "Al2Te4O11",
"formula_anonymous": "A2B4C11",
"energy": -218.88352148,
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"spacegroup": 14
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{
"id": "mp-9254",
"created_at": "2022-09-04T14:43:53.876784Z",
"structure_string": "Al2 Te5\n1.0\n2.096733 7.510469 0.000000\n-2.096733 7.510469 0.000000\n0.000000 6.661046 8.185726\nAl Te\n2 5\ndirect\n0.633880 0.633880 0.599129 Al\n0.366120 0.366120 0.400871 Al\n0.426380 0.426380 0.874290 Te\n0.573620 0.573620 0.125710 Te\n0.000000 0.000000 0.000000 Te\n0.812338 0.812338 0.600455 Te\n0.187662 0.187662 0.399545 Te\n",
"nsites": 7,
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"density": 4.456917871194074,
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"volume": 257.8085922923927,
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"formula_full": "Al2 Te5",
"formula_reduced": "Al2Te5",
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"updated_at": "2021-11-28T01:36:20.772000Z",
"spacegroup": 12
},
{
"id": "mp-1194492",
"created_at": "2022-09-04T14:43:04.580619Z",
"structure_string": "Al4 Te2 S2 O18\n1.0\n9.533672 0.000000 0.000000\n0.000000 5.032037 0.000000\n0.000000 0.413916 7.223111\nAl Te S O\n4 2 2 18\ndirect\n0.926827 0.754007 0.064027 Al\n0.426827 0.245993 0.935973 Al\n0.073173 0.245993 0.935973 Al\n0.573173 0.754007 0.064027 Al\n0.250000 0.654962 0.160421 Te\n0.750000 0.345038 0.839579 Te\n0.250000 0.042433 0.604512 S\n0.750000 0.957567 0.395488 S\n0.250000 0.410783 0.958473 O\n0.750000 0.589217 0.041527 O\n0.110276 0.915461 0.059832 O\n0.610276 0.084539 0.940168 O\n0.889724 0.084539 0.940168 O\n0.389724 0.915461 0.059832 O\n0.032529 0.452254 0.148142 O\n0.532529 0.547746 0.851858 O\n0.967471 0.547746 0.851858 O\n0.467471 0.452254 0.148142 O\n0.250000 0.136070 0.407931 O\n0.750000 0.863930 0.592069 O\n0.250000 0.750253 0.609994 O\n0.750000 0.249747 0.390006 O\n0.121590 0.143362 0.697776 O\n0.621590 0.856638 0.302224 O\n0.878410 0.856638 0.302224 O\n0.378410 0.143362 0.697776 O\n",
"nsites": 26,
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"elements": [
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"S",
"O"
],
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"density": 3.427487047879104,
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"volume": 346.5200120654854,
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"formula_full": "Al4 Te2 S2 O18",
"formula_reduced": "Al2TeSO9",
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"energy": -173.89879877,
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{
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