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{
"id": "mp-1097428",
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{
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"structure_string": "Th4 Ta12 O38\n1.0\n3.219365 -5.576104 0.000000\n3.219365 5.576104 0.000000\n0.000000 0.000000 20.197617\nTh Ta O\n4 12 38\ndirect\n0.333333 0.666667 0.500000 Th\n0.666667 0.333333 0.000000 Th\n0.666667 0.333333 0.500000 Th\n0.333333 0.666667 0.000000 Th\n0.652950 0.652950 0.843677 Ta\n0.347050 0.000000 0.843677 Ta\n0.000000 0.347050 0.843677 Ta\n0.000000 0.652950 0.343677 Ta\n0.347050 0.000000 0.656323 Ta\n0.347050 0.347050 0.343677 Ta\n0.652950 0.000000 0.343677 Ta\n0.347050 0.347050 0.156323 Ta\n0.000000 0.652950 0.156323 Ta\n0.000000 0.347050 0.656323 Ta\n0.652950 0.652950 0.656323 Ta\n0.652950 0.000000 0.156323 Ta\n0.666667 0.333333 0.145951 O\n0.333333 0.666667 0.645951 O\n0.333333 0.666667 0.354049 O\n0.666667 0.333333 0.854049 O\n0.333333 0.666667 0.854049 O\n0.666667 0.333333 0.354049 O\n0.666667 0.333333 0.645951 O\n0.333333 0.666667 0.145951 O\n0.619216 0.619216 0.942823 O\n0.380784 0.000000 0.942823 O\n0.000000 0.380784 0.942823 O\n0.000000 0.619216 0.442823 O\n0.380784 0.000000 0.557177 O\n0.380784 0.380784 0.442823 O\n0.619216 0.000000 0.442823 O\n0.380784 0.380784 0.057177 O\n0.236408 0.000000 0.156466 O\n0.236408 0.236408 0.656466 O\n0.000000 0.763592 0.656466 O\n0.000000 0.236408 0.156466 O\n0.763592 0.763592 0.156466 O\n0.236408 0.000000 0.343534 O\n0.763592 0.763592 0.343534 O\n0.763592 0.000000 0.656466 O\n0.000000 0.236408 0.343534 O\n0.000000 0.763592 0.843534 O\n0.763592 0.000000 0.843534 O\n0.236408 0.236408 0.843534 O\n0.597010 0.000000 0.250000 O\n0.597010 0.597010 0.750000 O\n0.000000 0.402990 0.750000 O\n0.000000 0.597010 0.250000 O\n0.402990 0.402990 0.250000 O\n0.402990 0.000000 0.750000 O\n0.619216 0.000000 0.057177 O\n0.619216 0.619216 0.557177 O\n0.000000 0.380784 0.557177 O\n0.000000 0.619216 0.057177 O\n",
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"volume": 725.1556108640029,
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"formula_full": "Th4 Ta12 O38",
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"updated_at": "2021-11-28T01:35:45.429000Z",
"spacegroup": 193
},
{
"id": "mp-756869",
"created_at": "2022-09-04T14:42:20.358990Z",
"structure_string": "K4 Tb2 O6\n1.0\n3.520667 -5.509736 0.000000\n3.520667 5.509736 0.000000\n0.000000 0.000000 6.186537\nK Tb O\n4 2 6\ndirect\n0.525373 0.188412 0.767411 K\n0.811588 0.474627 0.267411 K\n0.188412 0.525373 0.767411 K\n0.474627 0.811588 0.267411 K\n0.893353 0.893353 0.731793 Tb\n0.106647 0.106647 0.231793 Tb\n0.893932 0.156668 0.499653 O\n0.843332 0.106068 0.999653 O\n0.398422 0.398422 0.134078 O\n0.601578 0.601578 0.634078 O\n0.106068 0.843332 0.999653 O\n0.156668 0.893932 0.499653 O\n",
"nsites": 12,
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"volume": 240.01221776621603,
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"formula_full": "K4 Tb2 O6",
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"formula_anonymous": "AB2C3",
"energy": -71.31116536,
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"spacegroup": 36
},
{
"id": "mp-1228926",
"created_at": "2022-09-04T14:42:20.397643Z",
"structure_string": "Al1 In1 Ag2 Se4\n1.0\n-3.059213 3.059213 5.802379\n3.059213 -3.059213 5.802379\n3.059213 3.059213 -5.802379\nAl In Ag Se\n1 1 2 4\ndirect\n0.250000 0.750000 0.500000 Al\n0.000000 0.000000 0.000000 In\n0.750000 0.250000 0.500000 Ag\n0.500000 0.500000 0.000000 Ag\n0.601771 0.637504 0.504147 Se\n0.133357 0.097623 0.495853 Se\n0.902377 0.398229 0.035734 Se\n0.362496 0.866643 0.964266 Se\n",
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"density": 5.147794187247591,
"density_atomic": 0.03683023337517036,
"volume": 217.2128511516117,
"volume_molar": 16.35107955644917,
"formula_full": "Al1 In1 Ag2 Se4",
"formula_reduced": "AlIn(AgSe2)2",
"formula_anonymous": "ABC2D4",
"energy": -32.17274133,
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"total_magnetization": 3.6e-06,
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"updated_at": "2021-11-28T01:35:45.058000Z",
"spacegroup": 82
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{
"id": "mp-1184667",
"created_at": "2022-09-04T14:42:22.385998Z",
"structure_string": "Ge3 Ir1\n1.0\n0.000000 3.206871 3.206871\n3.206871 0.000000 3.206871\n3.206871 3.206871 0.000000\nGe Ir\n3 1\ndirect\n0.750000 0.750000 0.750000 Ge\n0.250000 0.250000 0.250000 Ge\n0.500000 0.500000 0.500000 Ge\n0.000000 0.000000 0.000000 Ir\n",
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"elements": [
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"density": 10.325321455364703,
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"volume": 65.95906133307582,
"volume_molar": 9.930368793631397,
"formula_full": "Ge3 Ir1",
"formula_reduced": "Ge3Ir",
"formula_anonymous": "AB3",
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"updated_at": "2021-11-28T01:35:45.261000Z",
"spacegroup": 225
},
{
"id": "mp-1224994",
"created_at": "2022-09-04T14:42:23.663551Z",
"structure_string": "Ga2 Cu2 Te2 Se2\n1.0\n-2.942453 2.949441 5.830917\n2.942453 -2.949441 5.830917\n2.942453 2.949441 -5.830917\nGa Cu Te Se\n2 2 2 2\ndirect\n0.133726 0.883726 0.250000 Ga\n0.366274 0.616274 0.750000 Ga\n0.634226 0.384226 0.250000 Cu\n0.865774 0.115774 0.750000 Cu\n0.250000 0.486523 0.236523 Te\n0.750000 0.013477 0.263477 Te\n0.505904 0.250000 0.755904 Se\n0.994096 0.750000 0.744096 Se\n",
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],
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"volume": 202.41658729147724,
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"formula_full": "Ga2 Cu2 Te2 Se2",
"formula_reduced": "GaCuTeSe",
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"updated_at": "2021-11-28T01:35:46.682000Z",
"spacegroup": 24
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{
"id": "mp-532700",
"created_at": "2022-09-04T14:42:23.712702Z",
"structure_string": "Sr3 La21 Zn2 Cu10 O48\n1.0\n5.368050 0.000000 0.000000\n0.000000 5.533925 0.000000\n0.000000 0.136023 39.246145\nSr La Zn Cu O\n3 21 2 10 48\ndirect\n0.000000 0.503077 0.545777 Sr\n0.000000 0.502920 0.213571 Sr\n0.500000 0.501982 0.048356 Sr\n0.000000 0.511349 0.881030 La\n0.000000 0.015187 0.954904 La\n0.500000 0.513570 0.712758 La\n0.500000 0.015335 0.786322 La\n0.500000 0.984368 0.881328 La\n0.500000 0.486117 0.955844 La\n0.000000 0.018649 0.617616 La\n0.000000 0.983237 0.713256 La\n0.000000 0.486588 0.787133 La\n0.500000 0.512975 0.379201 La\n0.500000 0.012601 0.452893 La\n0.500000 0.979737 0.544915 La\n0.500000 0.491870 0.618584 La\n0.000000 0.014771 0.285617 La\n0.000000 0.985190 0.379175 La\n0.000000 0.483739 0.453640 La\n0.500000 0.013608 0.119996 La\n0.500000 0.982886 0.212482 La\n0.500000 0.486751 0.285684 La\n0.000000 0.981026 0.047511 La\n0.000000 0.487551 0.121213 La\n0.000000 0.998556 0.835107 Zn\n0.500000 0.003146 0.663859 Zn\n0.500000 0.500692 0.833841 Cu\n0.000000 0.995928 0.500041 Cu\n0.000000 0.497762 0.665761 Cu\n0.500000 0.497105 0.499135 Cu\n0.000000 0.498857 0.332025 Cu\n0.500000 0.996278 0.002139 Cu\n0.500000 0.498022 0.166011 Cu\n0.500000 0.999822 0.333469 Cu\n0.000000 0.499524 0.001538 Cu\n0.000000 0.997104 0.167922 Cu\n0.246425 0.750632 0.995429 O\n0.000000 0.949131 0.892385 O\n0.000000 0.442675 0.937668 O\n0.745013 0.744274 0.828795 O\n0.745774 0.256927 0.837594 O\n0.753575 0.750632 0.995429 O\n0.500000 0.944555 0.727664 O\n0.500000 0.432458 0.770627 O\n0.500000 0.565777 0.896425 O\n0.500000 0.056129 0.938167 O\n0.246098 0.743466 0.663483 O\n0.245656 0.254824 0.672357 O\n0.254987 0.744274 0.828795 O\n0.254226 0.256927 0.837594 O\n0.000000 0.965424 0.560658 O\n0.000000 0.433202 0.607185 O\n0.000000 0.566883 0.730124 O\n0.000000 0.053814 0.773425 O\n0.746023 0.750320 0.495055 O\n0.744990 0.243047 0.501302 O\n0.753902 0.743466 0.663483 O\n0.754344 0.254824 0.672357 O\n0.500000 0.943475 0.394171 O\n0.500000 0.445312 0.437535 O\n0.500000 0.566065 0.562232 O\n0.500000 0.050834 0.607396 O\n0.251846 0.751014 0.329689 O\n0.251718 0.248192 0.337583 O\n0.253977 0.750320 0.495055 O\n0.255010 0.243047 0.501302 O\n0.000000 0.968770 0.228161 O\n0.000000 0.447909 0.276309 O\n0.000000 0.554249 0.394276 O\n0.000000 0.055563 0.437532 O\n0.749495 0.753440 0.162880 O\n0.747977 0.241603 0.168980 O\n0.748154 0.751014 0.329689 O\n0.748282 0.248192 0.337583 O\n0.500000 0.974665 0.060820 O\n0.500000 0.456809 0.110703 O\n0.500000 0.553773 0.227646 O\n0.500000 0.056111 0.271790 O\n0.244946 0.245148 0.001467 O\n0.250505 0.753440 0.162880 O\n0.252023 0.241603 0.168980 O\n0.000000 0.560274 0.062526 O\n0.000000 0.053569 0.105265 O\n0.755054 0.245148 0.001467 O\n",
"nsites": 84,
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"formula_full": "Sr3 La21 Zn2 Cu10 O48",
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"energy": -636.17579328,
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{
"id": "mp-1215824",
"created_at": "2022-09-04T14:42:23.837289Z",
"structure_string": "Zn1 Cr8 Cu3 Se16\n1.0\n12.205594 -3.696075 0.000000\n12.205594 3.696075 0.000000\n11.086355 0.000000 6.303191\nZn Cr Cu Se\n1 8 3 16\ndirect\n0.562365 0.562365 0.562365 Zn\n0.251299 0.251299 0.251299 Cr\n0.749744 0.749744 0.749744 Cr\n0.997679 0.502662 0.997679 Cr\n0.499164 0.002594 0.499164 Cr\n0.499164 0.499164 0.002594 Cr\n0.997679 0.997679 0.502662 Cr\n0.502662 0.997679 0.997679 Cr\n0.002594 0.499164 0.499164 Cr\n0.062473 0.062473 0.062473 Cu\n0.937584 0.937584 0.937584 Cu\n0.437528 0.437528 0.437528 Cu\n0.630310 0.630310 0.630310 Se\n0.128991 0.128991 0.128991 Se\n0.359652 0.900584 0.359652 Se\n0.863290 0.394404 0.863290 Se\n0.359652 0.359652 0.900584 Se\n0.863290 0.863290 0.394404 Se\n0.900584 0.359652 0.359652 Se\n0.394404 0.863290 0.863290 Se\n0.870936 0.870936 0.870936 Se\n0.371129 0.371129 0.371129 Se\n0.136639 0.605886 0.136639 Se\n0.636679 0.105304 0.636679 Se\n0.136639 0.136639 0.605886 Se\n0.636679 0.636679 0.105304 Se\n0.605886 0.136639 0.136639 Se\n0.105304 0.636679 0.636679 Se\n",
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"formula_full": "Zn1 Cr8 Cu3 Se16",
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{
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"structure_string": "B2 Au1\n1.0\n1.506233 -2.608871 0.000000\n1.506233 2.608871 0.000000\n0.000000 0.000000 4.239683\nB Au\n2 1\ndirect\n0.666667 0.333333 0.500000 B\n0.333333 0.666667 0.500000 B\n0.000000 0.000000 0.000000 Au\n",
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{
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"structure_string": "Li9 Mn7 O16\n1.0\n6.506170 0.000000 0.000000\n-2.210334 6.556568 0.000000\n-3.178600 -1.428208 6.950400\nLi Mn O\n9 7 16\ndirect\n0.128732 0.188673 0.940019 Li\n0.379372 0.564975 0.814864 Li\n0.621485 0.940804 0.696777 Li\n0.877059 0.308199 0.561248 Li\n0.378515 0.059196 0.303223 Li\n0.620628 0.435025 0.185136 Li\n0.871268 0.811327 0.059981 Li\n0.122941 0.691801 0.438752 Li\n0.500000 0.000000 0.000000 Li\n0.005250 0.752519 0.752035 Mn\n0.994750 0.247481 0.247965 Mn\n0.750424 0.366109 0.878554 Mn\n0.249576 0.633891 0.121446 Mn\n0.747646 0.882488 0.370884 Mn\n0.500000 0.500000 0.500000 Mn\n0.252354 0.117512 0.629116 Mn\n0.178875 0.882361 0.023213 O\n0.444099 0.283457 0.890283 O\n0.693400 0.642708 0.771173 O\n0.942198 0.031053 0.641873 O\n0.439958 0.783202 0.388297 O\n0.705713 0.153523 0.284069 O\n0.942313 0.531228 0.140252 O\n0.196086 0.397528 0.519761 O\n0.057687 0.468772 0.859748 O\n0.294287 0.846477 0.715931 O\n0.560042 0.216798 0.611703 O\n0.803914 0.602472 0.480239 O\n0.306600 0.357292 0.228827 O\n0.555901 0.716543 0.109717 O\n0.821125 0.117639 0.976787 O\n0.057802 0.968947 0.358127 O\n",
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"elements": [
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],
"chemical_system": "Li-Mn-O",
"density": 3.9373908928702526,
"density_atomic": 0.10792901226243623,
"volume": 296.49117812910185,
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"formula_full": "Li9 Mn7 O16",
"formula_reduced": "Li9Mn7O16",
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:42.032000Z",
"spacegroup": 2
},
{
"id": "mp-616564",
"created_at": "2022-09-04T14:42:20.376696Z",
"structure_string": "Rb2 Pb2 I2 O12\n1.0\n2.779813 -4.814778 0.000000\n2.779813 4.814778 0.000000\n0.000000 0.000000 12.432739\nRb Pb I O\n2 2 2 12\ndirect\n0.000000 0.000000 0.000000 Rb\n0.000000 0.000000 0.500000 Rb\n0.666667 0.333333 0.250000 Pb\n0.333333 0.666667 0.750000 Pb\n0.333333 0.666667 0.250000 I\n0.666667 0.333333 0.750000 I\n0.636700 0.597070 0.658891 O\n0.636700 0.039630 0.841109 O\n0.960370 0.597070 0.841109 O\n0.402930 0.363300 0.841109 O\n0.039630 0.402930 0.341109 O\n0.402930 0.039630 0.658891 O\n0.363300 0.960370 0.341109 O\n0.363300 0.402930 0.158891 O\n0.960370 0.363300 0.658891 O\n0.597070 0.960370 0.158891 O\n0.039630 0.636700 0.158891 O\n0.597070 0.636700 0.341109 O\n",
"nsites": 18,
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"elements": [
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"I",
"O"
],
"chemical_system": "I-O-Pb-Rb",
"density": 5.144900144702858,
"density_atomic": 0.05408587296514145,
"volume": 332.80409491774435,
"volume_molar": 11.134406139439205,
"formula_full": "Rb2 Pb2 I2 O12",
"formula_reduced": "RbPbIO6",
"formula_anonymous": "ABCD6",
"energy": -94.28091051,
"energy_per_atom": -5.237828361666667,
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"band_gap": 1.3747,
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"updated_at": "2021-11-28T01:35:37.643000Z",
"spacegroup": 182
},
{
"id": "mp-1181087",
"created_at": "2022-09-04T14:42:20.429777Z",
"structure_string": "H24 O12\n1.0\n5.633148 0.000000 0.000000\n1.590386 5.942897 0.000000\n2.424160 0.443295 10.066608\nH O\n24 12\ndirect\n0.670554 0.695062 0.042534 H\n0.959220 0.084060 0.378639 H\n0.528160 0.516137 0.122470 H\n0.329446 0.304938 0.957466 H\n0.040780 0.915940 0.621361 H\n0.471840 0.483863 0.877530 H\n0.491476 0.746291 0.303186 H\n0.056145 0.793434 0.642149 H\n0.185120 0.135581 0.160178 H\n0.508524 0.253709 0.696814 H\n0.943855 0.206566 0.357851 H\n0.814880 0.864419 0.839822 H\n0.667934 0.152707 0.267498 H\n0.977568 0.328644 0.670349 H\n0.759897 0.040131 0.944286 H\n0.332066 0.847293 0.732502 H\n0.022432 0.671356 0.329651 H\n0.240103 0.959869 0.055714 H\n0.620272 0.539247 0.607813 H\n0.566928 0.239286 0.541386 H\n0.991697 0.261482 0.814829 H\n0.379728 0.460753 0.392187 H\n0.433072 0.760714 0.458614 H\n0.008303 0.738518 0.185171 H\n0.493406 0.229473 0.262228 O\n0.368644 0.724318 0.385026 O\n0.071314 0.338512 0.736651 O\n0.506594 0.770527 0.737772 O\n0.631356 0.275682 0.614974 O\n0.928686 0.661488 0.263349 O\n0.491017 0.322860 0.900935 O\n0.867743 0.891259 0.918568 O\n0.384716 0.292858 0.400217 O\n0.508983 0.677140 0.099065 O\n0.132257 0.108741 0.081432 O\n0.615284 0.707142 0.599783 O\n",
"nsites": 36,
"nelements": 2,
"elements": [
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"O"
],
"chemical_system": "H-O",
"density": 1.0652188371293556,
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"volume": 337.0020340574006,
"volume_molar": 5.637426904166611,
"formula_full": "H24 O12",
"formula_reduced": "H2O",
"formula_anonymous": "AB2",
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"updated_at": "2021-11-28T01:35:44.249000Z",
"spacegroup": 2
}
]
}