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{
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{
"id": "mp-675543",
"created_at": "2022-09-04T14:47:18.045614Z",
"structure_string": "Bi2 Pb1 Se4\n1.0\n13.451061 -2.122548 0.000000\n13.451061 2.122548 0.000000\n13.116128 0.000000 3.661073\nBi Pb Se\n2 1 4\ndirect\n0.427745 0.427745 0.427745 Bi\n0.572255 0.572255 0.572255 Bi\n0.000000 0.000000 0.000000 Pb\n0.132385 0.132385 0.132385 Se\n0.286917 0.286917 0.286917 Se\n0.713083 0.713083 0.713083 Se\n0.867615 0.867615 0.867615 Se\n",
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{
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{
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"formula_full": "Er1 Al4 Mo2",
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"formula_anonymous": "AB2C4",
"energy": -43.89804698,
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"spacegroup": 139
},
{
"id": "mp-974527",
"created_at": "2022-09-04T14:47:18.523486Z",
"structure_string": "Nd1 Sm1 Zn2\n1.0\n0.000000 3.666812 3.666812\n3.666812 0.000000 3.666812\n3.666812 3.666812 0.000000\nNd Sm Zn\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Nd\n0.000000 0.000000 0.000000 Sm\n0.250000 0.250000 0.250000 Zn\n0.750000 0.750000 0.750000 Zn\n",
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"formula_full": "Nd1 Sm1 Zn2",
"formula_reduced": "NdSmZn2",
"formula_anonymous": "ABC2",
"energy": -13.29098067,
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"spacegroup": 225
},
{
"id": "mp-1520715",
"created_at": "2022-09-04T14:47:19.058444Z",
"structure_string": "Ba8 Gd4 Bi4 O24\n1.0\n8.766457 0.000000 0.000000\n0.000000 8.766457 -0.000000\n0.000000 -0.000000 8.766457\nBa Gd Bi O\n8 4 4 24\ndirect\n0.500000 0.500000 0.500000 Ba\n-0.000000 -0.000000 -0.000000 Ba\n-0.000000 -0.000000 0.500000 Ba\n-0.000000 0.500000 -0.000000 Ba\n0.500000 -0.000000 -0.000000 Ba\n0.500000 0.500000 -0.000000 Ba\n0.500000 -0.000000 0.500000 Ba\n-0.000000 0.500000 0.500000 Ba\n0.250000 0.250000 0.250000 Gd\n0.250000 0.750000 0.750000 Gd\n0.750000 0.250000 0.750000 Gd\n0.750000 0.750000 0.250000 Gd\n0.750000 0.750000 0.750000 Bi\n0.750000 0.250000 0.250000 Bi\n0.250000 0.750000 0.250000 Bi\n0.250000 0.250000 0.750000 Bi\n0.230320 0.271613 0.507312 O\n0.230320 0.728387 0.492688 O\n0.769680 0.271613 0.492688 O\n0.769680 0.728387 0.507312 O\n0.271613 0.507312 0.230320 O\n0.728387 0.492688 0.230320 O\n0.271613 0.492688 0.769680 O\n0.728387 0.507312 0.769680 O\n0.507312 0.230320 0.271613 O\n0.492688 0.230320 0.728387 O\n0.492688 0.769680 0.271613 O\n0.507312 0.769680 0.728387 O\n0.269680 0.228387 0.992688 O\n0.269680 0.771613 0.007312 O\n0.730320 0.228387 0.007312 O\n0.730320 0.771613 0.992688 O\n0.228387 0.992688 0.269680 O\n0.771613 0.007312 0.269680 O\n0.228387 0.007312 0.730320 O\n0.771613 0.992688 0.730320 O\n0.992688 0.269680 0.228387 O\n0.007312 0.269680 0.771613 O\n0.007312 0.730320 0.228387 O\n0.992688 0.730320 0.771613 O\n",
"nsites": 40,
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"elements": [
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"O"
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"chemical_system": "Ba-Bi-Gd-O",
"density": 7.264973071338899,
"density_atomic": 0.05937281914297627,
"volume": 673.7089560068827,
"volume_molar": 10.142925410865239,
"formula_full": "Ba8 Gd4 Bi4 O24",
"formula_reduced": "Ba2GdBiO6",
"formula_anonymous": "ABC2D6",
"energy": -317.84635263,
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"updated_at": "2021-11-28T01:38:01.643000Z",
"spacegroup": 201
},
{
"id": "mp-567614",
"created_at": "2022-09-04T14:47:19.603527Z",
"structure_string": "Tb4 Co4 I2\n1.0\n1.976366 -3.423165 0.000000\n1.976366 3.423165 0.000000\n0.000000 0.000000 17.044244\nTb Co I\n4 4 2\ndirect\n0.000000 0.000000 0.103538 Tb\n0.000000 0.000000 0.603538 Tb\n0.000000 0.000000 0.396462 Tb\n0.000000 0.000000 0.896462 Tb\n0.666667 0.333333 0.998449 Co\n0.333333 0.666667 0.001551 Co\n0.666667 0.333333 0.501551 Co\n0.333333 0.666667 0.498449 Co\n0.666667 0.333333 0.250000 I\n0.333333 0.666667 0.750000 I\n",
"nsites": 10,
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"elements": [
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"Co",
"I"
],
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"density": 8.10200521119646,
"density_atomic": 0.04336077685766244,
"volume": 230.62317432241449,
"volume_molar": 13.888452182875977,
"formula_full": "Tb4 Co4 I2",
"formula_reduced": "Tb2Co2I",
"formula_anonymous": "AB2C2",
"energy": -56.78368900000001,
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"updated_at": "2021-11-28T01:38:02.113000Z",
"spacegroup": 194
},
{
"id": "mp-554769",
"created_at": "2022-09-04T14:47:19.801065Z",
"structure_string": "Mo4 S4 Br4\n1.0\n0.000000 5.040830 5.040830\n5.040830 0.000000 5.040830\n5.040830 5.040830 0.000000\nMo S Br\n4 4 4\ndirect\n0.544228 0.151924 0.151924 Mo\n0.151924 0.544228 0.151924 Mo\n0.151924 0.151924 0.151924 Mo\n0.151924 0.151924 0.544228 Mo\n0.380892 0.380892 0.380892 S\n0.857323 0.380892 0.380892 S\n0.380892 0.380892 0.857323 S\n0.380892 0.857323 0.380892 S\n0.364198 0.878601 0.878601 Br\n0.878601 0.878601 0.878601 Br\n0.878601 0.364198 0.878601 Br\n0.878601 0.878601 0.364198 Br\n",
"nsites": 12,
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"elements": [
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"S",
"Br"
],
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"density": 5.39071322494961,
"density_atomic": 0.046843042651340976,
"volume": 256.1746488014795,
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"formula_full": "Mo4 S4 Br4",
"formula_reduced": "MoSBr",
"formula_anonymous": "ABC",
"energy": -79.76622496,
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"spacegroup": 216
},
{
"id": "mp-1232097",
"created_at": "2022-09-04T14:47:17.461504Z",
"structure_string": "Tb8 Mg4 S16\n1.0\n13.592834 0.000000 0.000000\n0.000000 7.946712 0.000000\n0.000000 0.000000 6.549446\nTb Mg S\n8 4 16\ndirect\n0.000000 0.000000 0.500000 Tb\n0.500000 0.000000 0.000000 Tb\n0.500000 0.500000 0.000000 Tb\n0.000000 0.500000 0.500000 Tb\n0.232057 0.750000 0.998926 Tb\n0.767943 0.250000 0.001074 Tb\n0.267943 0.250000 0.498926 Tb\n0.732057 0.750000 0.501074 Tb\n0.093412 0.250000 0.922405 Mg\n0.906588 0.750000 0.077595 Mg\n0.406588 0.750000 0.422405 Mg\n0.593412 0.250000 0.577595 Mg\n0.168655 0.010415 0.742120 S\n0.831345 0.989585 0.257880 S\n0.331345 0.989585 0.242120 S\n0.668655 0.010415 0.757880 S\n0.668655 0.489585 0.757880 S\n0.331345 0.510415 0.242120 S\n0.831345 0.510415 0.257880 S\n0.168655 0.489585 0.742120 S\n0.069968 0.750000 0.246866 S\n0.930032 0.250000 0.753134 S\n0.430032 0.250000 0.746866 S\n0.569968 0.750000 0.253134 S\n0.091616 0.250000 0.289152 S\n0.908384 0.750000 0.710848 S\n0.408384 0.750000 0.789152 S\n0.591616 0.250000 0.210848 S\n",
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{
"id": "mp-728240",
"created_at": "2022-09-04T14:47:17.484646Z",
"structure_string": "Ca4 Fe8 P12 H4 O48\n1.0\n20.046760 0.000000 0.000000\n0.000000 6.455672 0.000000\n0.000000 6.308692 6.603816\nCa Fe P H O\n4 8 12 4 48\ndirect\n0.919870 0.795804 0.055960 Ca\n0.580130 0.795804 0.555960 Ca\n0.080130 0.204196 0.944040 Ca\n0.419870 0.204196 0.444040 Ca\n0.901902 0.687326 0.718232 Fe\n0.598098 0.687326 0.218232 Fe\n0.098098 0.312674 0.281768 Fe\n0.401902 0.312674 0.781768 Fe\n0.788139 0.338401 0.100343 Fe\n0.711861 0.338401 0.600343 Fe\n0.211861 0.661599 0.899657 Fe\n0.288139 0.661599 0.399657 Fe\n0.878587 0.301749 0.616070 P\n0.621413 0.301749 0.116070 P\n0.121413 0.698251 0.383930 P\n0.378587 0.698251 0.883930 P\n0.746546 0.855873 0.588194 P\n0.753454 0.855873 0.088194 P\n0.253454 0.144127 0.411806 P\n0.246546 0.144127 0.911806 P\n0.948537 0.168681 0.216273 P\n0.551463 0.168681 0.716273 P\n0.051463 0.831319 0.783727 P\n0.448537 0.831319 0.283727 P\n0.946765 0.656445 0.394875 H\n0.553235 0.656445 0.894875 H\n0.053235 0.343555 0.605125 H\n0.446765 0.343555 0.105125 H\n0.892296 0.991163 0.723440 O\n0.607704 0.991163 0.223440 O\n0.107704 0.008837 0.276560 O\n0.392296 0.008837 0.776560 O\n0.927530 0.490159 0.423128 O\n0.572470 0.490159 0.923128 O\n0.072470 0.509841 0.576872 O\n0.427530 0.509841 0.076872 O\n0.901410 0.332312 0.762101 O\n0.598590 0.332312 0.262101 O\n0.098590 0.667688 0.237899 O\n0.401410 0.667688 0.737899 O\n0.807617 0.400146 0.540807 O\n0.692383 0.400146 0.040807 O\n0.192383 0.599854 0.459193 O\n0.307617 0.599854 0.959193 O\n0.799937 0.648702 0.760677 O\n0.700063 0.648702 0.260677 O\n0.200063 0.351298 0.239323 O\n0.299937 0.351298 0.739323 O\n0.785387 0.084714 0.390849 O\n0.714613 0.084714 0.890849 O\n0.214613 0.915286 0.609151 O\n0.285387 0.915286 0.109151 O\n0.701230 0.002523 0.631206 O\n0.798770 0.002523 0.131206 O\n0.298770 0.997477 0.368794 O\n0.201230 0.997477 0.868794 O\n0.698813 0.680977 0.573934 O\n0.801187 0.680977 0.073934 O\n0.301187 0.319023 0.426066 O\n0.198813 0.319023 0.926066 O\n0.918854 0.928839 0.430174 O\n0.581146 0.928839 0.930174 O\n0.081146 0.071161 0.569826 O\n0.418854 0.071161 0.069826 O\n0.892281 0.392966 0.064299 O\n0.607719 0.392966 0.564299 O\n0.107719 0.607034 0.935701 O\n0.392281 0.607034 0.435701 O\n0.976702 0.031270 0.143676 O\n0.523298 0.031270 0.643676 O\n0.023298 0.968730 0.856324 O\n0.476702 0.968730 0.356324 O\n0.999856 0.348912 0.216287 O\n0.500144 0.348912 0.716287 O\n0.000144 0.651088 0.783713 O\n0.499856 0.651088 0.283713 O\n",
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"formula_full": "Ca4 Fe8 P12 H4 O48",
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{
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"created_at": "2022-09-04T14:47:19.047095Z",
"structure_string": "Dy4 Ga12\n1.0\n9.474377 -3.108260 0.000000\n9.474377 3.108260 0.000000\n8.454649 0.000000 5.286209\nDy Ga\n4 12\ndirect\n0.870463 0.870463 0.870463 Dy\n0.129537 0.129537 0.129537 Dy\n0.712151 0.712151 0.712151 Dy\n0.287849 0.287849 0.287849 Dy\n0.397653 0.831256 0.397653 Ga\n0.397653 0.397653 0.831256 Ga\n0.831256 0.397653 0.397653 Ga\n0.602347 0.168744 0.602347 Ga\n0.602347 0.602347 0.168744 Ga\n0.168744 0.602347 0.602347 Ga\n0.207736 0.709932 0.207736 Ga\n0.207736 0.207736 0.709932 Ga\n0.709932 0.207736 0.207736 Ga\n0.792264 0.290068 0.792264 Ga\n0.792264 0.792264 0.290068 Ga\n0.290068 0.792264 0.792264 Ga\n",
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"updated_at": "2021-11-28T01:38:01.078000Z",
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},
{
"id": "mp-13568",
"created_at": "2022-09-04T14:47:19.061629Z",
"structure_string": "Nd4 S8\n1.0\n4.048716 0.000000 0.000000\n0.000000 8.067238 0.000000\n0.000000 0.018354 8.145956\nNd S\n4 8\ndirect\n0.288815 0.371183 0.275753 Nd\n0.788815 0.128817 0.724247 Nd\n0.711185 0.628817 0.724247 Nd\n0.211185 0.871183 0.275753 Nd\n0.844058 0.391950 0.002709 S\n0.344058 0.108050 0.997291 S\n0.155942 0.608050 0.997291 S\n0.655942 0.891950 0.002709 S\n0.239162 0.874368 0.632850 S\n0.739162 0.625632 0.367150 S\n0.760838 0.125632 0.367150 S\n0.260838 0.374368 0.632850 S\n",
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"nelements": 2,
"elements": [
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],
"chemical_system": "Nd-S",
"density": 5.201926425893444,
"density_atomic": 0.04510212481147162,
"volume": 266.0628529179146,
"volume_molar": 13.352232927323819,
"formula_full": "Nd4 S8",
"formula_reduced": "NdS2",
"formula_anonymous": "AB2",
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"spacegroup": 14
},
{
"id": "mp-1192621",
"created_at": "2022-09-04T14:47:19.665861Z",
"structure_string": "U8 Ti1 Se17\n1.0\n4.416553 6.945712 0.000000\n-4.416553 6.945712 0.000000\n0.000000 2.107658 10.641099\nU Ti Se\n8 1 17\ndirect\n0.181054 0.699513 0.701575 U\n0.699513 0.181054 0.701575 U\n0.818946 0.300487 0.298425 U\n0.300487 0.818946 0.298425 U\n0.203005 0.203005 0.539777 U\n0.796995 0.796995 0.460223 U\n0.681363 0.681363 0.986654 U\n0.318637 0.318637 0.013346 U\n0.000000 0.000000 0.000000 Ti\n0.820493 0.433319 0.536292 Se\n0.433319 0.820493 0.536292 Se\n0.179507 0.566681 0.463708 Se\n0.566681 0.179507 0.463708 Se\n0.059543 0.675212 0.973060 Se\n0.675212 0.059543 0.973060 Se\n0.940457 0.324788 0.026940 Se\n0.324788 0.940457 0.026940 Se\n0.062315 0.062315 0.770298 Se\n0.937685 0.937685 0.229702 Se\n0.212951 0.212951 0.274602 Se\n0.787049 0.787049 0.725398 Se\n0.301936 0.301936 0.752969 Se\n0.698064 0.698064 0.247031 Se\n0.521303 0.521303 0.831311 Se\n0.478697 0.478697 0.168689 Se\n0.000000 0.000000 0.500000 Se\n",
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"elements": [
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],
"chemical_system": "Se-Ti-U",
"density": 8.379365592610272,
"density_atomic": 0.039825079421505566,
"volume": 652.8549441124275,
"volume_molar": 15.121478343488352,
"formula_full": "U8 Ti1 Se17",
"formula_reduced": "U8TiSe17",
"formula_anonymous": "AB8C17",
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"updated_at": "2021-11-28T01:38:05.924000Z",
"spacegroup": 12
}
]
}