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{
"id": "mp-1042162",
"created_at": "2022-09-04T14:48:27.697647Z",
"structure_string": "Ba1 Y1 Cu2 O5\n1.0\n3.884571 0.000000 0.000000\n0.000000 3.884571 0.000000\n0.000000 0.000000 7.597131\nBa Y Cu O\n1 1 2 5\ndirect\n0.500000 0.500000 0.500000 Ba\n0.500000 0.500000 0.000000 Y\n0.000000 0.000000 0.231637 Cu\n0.000000 0.000000 0.768363 Cu\n0.500000 0.000000 0.184937 O\n0.000000 0.500000 0.184937 O\n0.500000 0.000000 0.815063 O\n0.000000 0.500000 0.815063 O\n0.000000 0.000000 0.500000 O\n",
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{
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"structure_string": "Zn2 Bi2\n1.0\n2.353272 -4.075987 0.000000\n2.353272 4.075987 0.000000\n0.000000 0.000000 6.355445\nZn Bi\n2 2\ndirect\n0.333333 0.666667 0.537404 Zn\n0.666667 0.333333 0.037404 Zn\n0.333333 0.666667 0.080596 Bi\n0.666667 0.333333 0.580596 Bi\n",
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"updated_at": "2021-11-28T01:39:25.123000Z",
"spacegroup": 186
},
{
"id": "mp-1027696",
"created_at": "2022-09-04T14:48:27.704815Z",
"structure_string": "Te2 Mo4 S6\n1.0\n1.637368 -2.836004 0.000000\n1.637368 2.836004 0.000000\n0.000000 0.000000 37.214717\nTe Mo S\n2 4 6\ndirect\n0.333333 0.666667 0.417838 Te\n0.333333 0.666667 0.521482 Te\n0.000000 0.000000 0.093926 Mo\n0.000000 0.000000 0.469647 Mo\n0.333333 0.666667 0.281754 Mo\n0.333333 0.666667 0.657589 Mo\n0.000000 0.000000 0.323056 S\n0.000000 0.000000 0.698921 S\n0.333333 0.666667 0.052567 S\n0.333333 0.666667 0.135270 S\n0.000000 0.000000 0.240445 S\n0.000000 0.000000 0.616255 S\n",
"nsites": 12,
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"elements": [
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"density": 3.9942490875104895,
"density_atomic": 0.03472029385043929,
"volume": 345.6191946903172,
"volume_molar": 17.34472866485779,
"formula_full": "Te2 Mo4 S6",
"formula_reduced": "TeMo2S3",
"formula_anonymous": "AB2C3",
"energy": -86.26247534999999,
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"total_magnetization": 1.5e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:20.044000Z",
"spacegroup": 156
},
{
"id": "mp-1215566",
"created_at": "2022-09-04T14:48:27.706765Z",
"structure_string": "Zn5 Se4 S1\n1.0\n16.486613 -2.017154 0.000000\n16.486613 2.017154 0.000000\n16.239812 0.000000 3.485085\nZn Se S\n5 4 1\ndirect\n0.997959 0.997959 0.997959 Zn\n0.602010 0.602010 0.602010 Zn\n0.200554 0.200554 0.200554 Zn\n0.799981 0.799981 0.799981 Zn\n0.399385 0.399385 0.399385 Zn\n0.551304 0.551304 0.551304 Se\n0.150265 0.150265 0.150265 Se\n0.749790 0.749790 0.749790 Se\n0.348930 0.348930 0.348930 Se\n0.949822 0.949822 0.949822 S\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "S-Se-Zn",
"density": 4.83511523712177,
"density_atomic": 0.04314059494604126,
"volume": 231.80023392138307,
"volume_molar": 13.959336368754956,
"formula_full": "Zn5 Se4 S1",
"formula_reduced": "Zn5Se4S",
"formula_anonymous": "AB4C5",
"energy": -33.92399421,
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"updated_at": "2021-11-28T01:39:41.136000Z",
"spacegroup": 160
},
{
"id": "mp-1232160",
"created_at": "2022-09-04T14:48:27.707115Z",
"structure_string": "Tb2 Mg2 S6\n1.0\n5.705932 3.935010 0.000000\n-5.705932 3.935010 0.000000\n0.000000 3.415153 5.849796\nTb Mg S\n2 2 6\ndirect\n0.781276 0.781276 0.249358 Tb\n0.218724 0.218724 0.750642 Tb\n0.338682 0.661318 0.000000 Mg\n0.661318 0.338682 0.000000 Mg\n0.224396 0.919671 0.152821 S\n0.775604 0.080329 0.847179 S\n0.080329 0.775604 0.847179 S\n0.919671 0.224396 0.152821 S\n0.578704 0.578704 0.711292 S\n0.421296 0.421296 0.288708 S\n",
"nsites": 10,
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"elements": [
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],
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"density": 3.5326592430058827,
"density_atomic": 0.038067718669491456,
"volume": 262.68976312505646,
"volume_molar": 15.819547297501474,
"formula_full": "Tb2 Mg2 S6",
"formula_reduced": "TbMgS3",
"formula_anonymous": "ABC3",
"energy": -52.83688209,
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"band_gap": 0.2000000000000001,
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"updated_at": "2021-11-28T01:39:19.292000Z",
"spacegroup": 12
},
{
"id": "mp-556550",
"created_at": "2022-09-04T14:48:27.707874Z",
"structure_string": "Li4 Ni2 O6\n1.0\n4.238849 2.449622 0.000000\n-4.238849 2.449622 0.000000\n0.000000 1.641016 4.727106\nLi Ni O\n4 2 6\ndirect\n0.337737 0.662263 0.500000 Li\n0.000000 0.000000 0.500000 Li\n0.662263 0.337737 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.166855 0.833145 0.000000 Ni\n0.833145 0.166855 0.000000 Ni\n0.067953 0.426709 0.220999 O\n0.932047 0.573291 0.779001 O\n0.216506 0.216506 0.775611 O\n0.426709 0.067953 0.220999 O\n0.573291 0.932047 0.779001 O\n0.783494 0.783494 0.224389 O\n",
"nsites": 12,
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"elements": [
"Li",
"Ni",
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],
"chemical_system": "Li-Ni-O",
"density": 4.079049397368482,
"density_atomic": 0.1222387470214135,
"volume": 98.16854550953363,
"volume_molar": 4.926539993857313,
"formula_full": "Li4 Ni2 O6",
"formula_reduced": "Li2NiO3",
"formula_anonymous": "AB2C3",
"energy": -67.90425598,
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"updated_at": "2021-11-28T01:39:21.846000Z",
"spacegroup": 12
},
{
"id": "mp-573608",
"created_at": "2022-09-04T14:48:27.708245Z",
"structure_string": "Cd4 I8\n1.0\n29.471676 -2.173688 0.000000\n29.471676 2.173688 0.000000\n29.311355 0.000000 3.761522\nCd I\n4 8\ndirect\n0.583331 0.583331 0.583331 Cd\n0.416669 0.416669 0.416669 Cd\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.500000 Cd\n0.102814 0.102814 0.102814 I\n0.352815 0.352815 0.352815 I\n0.186150 0.186150 0.186150 I\n0.269482 0.269482 0.269482 I\n0.647185 0.647185 0.647185 I\n0.730518 0.730518 0.730518 I\n0.813850 0.813850 0.813850 I\n0.897186 0.897186 0.897186 I\n",
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],
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"density": 5.047257152453207,
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"volume": 481.9429634508173,
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"formula_full": "Cd4 I8",
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"formula_anonymous": "AB2",
"energy": -25.48999242,
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"updated_at": "2021-11-28T01:39:21.026000Z",
"spacegroup": 166
},
{
"id": "mp-1045892",
"created_at": "2022-09-04T14:48:27.708288Z",
"structure_string": "Al1 Cu3 W4 O12\n1.0\n6.614128 0.000000 0.000000\n-2.204640 6.328846 0.000000\n-2.143007 -3.125710 5.529889\nAl Cu W O\n1 3 4 12\ndirect\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.500000 W\n0.000000 0.000000 0.500000 W\n0.000000 0.500000 0.000000 W\n0.500000 0.000000 0.000000 W\n0.821915 0.514659 0.698128 O\n0.178085 0.485341 0.301872 O\n0.812725 0.113951 0.299481 O\n0.290342 0.795205 0.101035 O\n0.493366 0.319864 0.197470 O\n0.109788 0.286205 0.808250 O\n0.692875 0.824982 0.518626 O\n0.506634 0.680136 0.802530 O\n0.187275 0.886049 0.700519 O\n0.709658 0.204795 0.898965 O\n0.890212 0.713795 0.191750 O\n0.307125 0.175018 0.481374 O\n",
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"elements": [
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"Cu",
"W",
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],
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"density": 8.213543371648642,
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"volume": 231.4800339381461,
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"formula_full": "Al1 Cu3 W4 O12",
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},
{
"id": "mp-1195463",
"created_at": "2022-09-04T14:48:27.710816Z",
"structure_string": "U4 Si24 H216 C72 N12 F4\n1.0\n9.056076 0.000000 -1.245167\n0.000000 19.049815 0.000000\n-0.059980 0.000000 22.131135\nU Si H C N F\n4 24 216 72 12 4\ndirect\n0.255347 0.240719 0.100247 U\n0.744653 0.740719 0.399753 U\n0.744653 0.759281 0.899753 U\n0.255347 0.259281 0.600247 U\n0.106490 0.381341 0.168762 Si\n0.893510 0.881341 0.331238 Si\n0.893510 0.618659 0.831238 Si\n0.106490 0.118659 0.668762 Si\n0.282454 0.422209 0.066703 Si\n0.717546 0.922209 0.433297 Si\n0.717546 0.577791 0.933297 Si\n0.282454 0.077791 0.566703 Si\n0.992368 0.201531 0.974429 Si\n0.007632 0.701531 0.525571 Si\n0.007632 0.798469 0.025571 Si\n0.992368 0.298469 0.474429 Si\n0.298943 0.140793 0.969997 Si\n0.701057 0.640793 0.530003 Si\n0.701057 0.859207 0.030003 Si\n0.298943 0.359207 0.469997 Si\n0.247490 0.100933 0.198197 Si\n0.752510 0.600933 0.301803 Si\n0.752510 0.899067 0.801803 Si\n0.247490 0.399067 0.698197 Si\n0.525903 0.189673 0.224899 Si\n0.474097 0.689673 0.275101 Si\n0.474097 0.810327 0.775101 Si\n0.525903 0.310327 0.724899 Si\n0.171060 0.271500 0.232230 H\n0.828940 0.771500 0.267770 H\n0.828940 0.728500 0.767770 H\n0.171060 0.228500 0.732230 H\n0.004092 0.310838 0.246832 H\n0.995908 0.810838 0.253168 H\n0.995908 0.689162 0.753168 H\n0.004092 0.189162 0.746832 H\n0.003308 0.259099 0.181337 H\n0.996692 0.759099 0.318663 H\n0.996692 0.740901 0.818663 H\n0.003308 0.240901 0.681337 H\n0.227352 0.494833 0.208167 H\n0.772648 0.994833 0.291833 H\n0.772648 0.505167 0.791833 H\n0.227352 0.005167 0.708167 H\n0.134762 0.452800 0.263189 H\n0.865238 0.952800 0.236811 H\n0.865238 0.547200 0.736811 H\n0.134762 0.047200 0.763189 H\n0.310994 0.422184 0.249688 H\n0.689006 0.922184 0.250312 H\n0.689006 0.577816 0.750312 H\n0.310994 0.077816 0.749688 H\n0.852222 0.387116 0.108006 H\n0.147778 0.887116 0.391994 H\n0.147778 0.612884 0.891994 H\n0.852222 0.112884 0.608006 H\n0.858429 0.425411 0.181187 H\n0.141571 0.925411 0.318813 H\n0.141571 0.574589 0.818813 H\n0.858429 0.074589 0.681187 H\n0.924482 0.473001 0.121885 H\n0.075518 0.973001 0.378115 H\n0.075518 0.526999 0.878115 H\n0.924482 0.026999 0.621885 H\n0.196282 0.536693 0.109470 H\n0.803718 0.036693 0.390530 H\n0.803718 0.463307 0.890530 H\n0.196282 0.963307 0.609470 H\n0.238642 0.544292 0.034271 H\n0.761358 0.044292 0.465729 H\n0.761358 0.455708 0.965729 H\n0.238642 0.955708 0.534271 H\n0.067097 0.507721 0.047050 H\n0.932903 0.007721 0.452950 H\n0.932903 0.492279 0.952950 H\n0.067097 0.992279 0.547050 H\n0.147369 0.384844 0.965530 H\n0.852631 0.884844 0.534470 H\n0.852631 0.615156 0.034470 H\n0.147369 0.115156 0.465530 H\n0.314226 0.429046 0.957153 H\n0.685774 0.929046 0.542847 H\n0.685774 0.570954 0.042847 H\n0.314226 0.070954 0.457153 H\n0.319448 0.340137 0.980758 H\n0.680552 0.840137 0.519242 H\n0.680552 0.659863 0.019242 H\n0.319448 0.159863 0.480758 H\n0.552496 0.394177 0.090217 H\n0.447504 0.894177 0.409783 H\n0.447504 0.605823 0.909783 H\n0.552496 0.105823 0.590217 H\n0.522550 0.482726 0.066192 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