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{
"id": "mp-1206755",
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{
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"structure_string": "Si34 O74\n1.0\n7.005589 12.269879 0.000000\n-7.005589 12.269879 0.000000\n0.000000 4.043159 11.738868\nSi O\n34 74\ndirect\n0.515035 0.096934 0.754584 Si\n0.096934 0.515035 0.754584 Si\n0.484965 0.903066 0.245416 Si\n0.903066 0.484965 0.245416 Si\n0.521253 0.103602 0.497384 Si\n0.103602 0.521253 0.497384 Si\n0.478747 0.896398 0.502616 Si\n0.896398 0.478747 0.502616 Si\n0.526700 0.116562 0.129919 Si\n0.116562 0.526700 0.129919 Si\n0.473300 0.883438 0.870081 Si\n0.883438 0.473300 0.870081 Si\n0.682619 0.056336 0.902420 Si\n0.056336 0.682619 0.902420 Si\n0.317381 0.943664 0.097580 Si\n0.943664 0.317381 0.097580 Si\n0.690220 0.080733 0.274775 Si\n0.080733 0.690220 0.274775 Si\n0.309780 0.919267 0.725225 Si\n0.919267 0.309780 0.725225 Si\n0.272210 0.272210 0.202555 Si\n0.727790 0.727790 0.797445 Si\n0.716942 0.716942 0.184165 Si\n0.283058 0.283058 0.815835 Si\n0.815977 0.815977 0.301994 Si\n0.184023 0.184023 0.698006 Si\n0.722173 0.722173 0.542749 Si\n0.277827 0.277827 0.457251 Si\n0.798537 0.798537 0.945162 Si\n0.201463 0.201463 0.054838 Si\n0.110238 0.882141 0.871678 Si\n0.882141 0.110238 0.871678 Si\n0.889762 0.117859 0.128322 Si\n0.117859 0.889762 0.128322 Si\n0.416788 0.222982 0.770788 O\n0.222982 0.416788 0.770788 O\n0.583212 0.777018 0.229212 O\n0.777018 0.583212 0.229212 O\n0.625112 0.071692 0.797972 O\n0.071692 0.625112 0.797972 O\n0.374888 0.928308 0.202028 O\n0.928308 0.374888 0.202028 O\n0.549293 0.091263 0.619569 O\n0.091263 0.549293 0.619569 O\n0.450707 0.908737 0.380431 O\n0.908737 0.450707 0.380431 O\n0.470567 0.005369 0.822236 O\n0.005369 0.470567 0.822236 O\n0.529433 0.994631 0.177764 O\n0.994631 0.529433 0.177764 O\n0.409306 0.219028 0.467335 O\n0.219028 0.409306 0.467335 O\n0.590694 0.780972 0.532665 O\n0.780972 0.590694 0.532665 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.631385 0.100065 0.405803 O\n0.100065 0.631385 0.405803 O\n0.368615 0.899935 0.594197 O\n0.899935 0.368615 0.594197 O\n0.585911 0.127344 0.997581 O\n0.127344 0.585911 0.997581 O\n0.414089 0.872656 0.002419 O\n0.872656 0.414089 0.002419 O\n0.399950 0.215114 0.139515 O\n0.215114 0.399950 0.139515 O\n0.600050 0.784886 0.860485 O\n0.784886 0.600050 0.860485 O\n0.589309 0.140035 0.202705 O\n0.140035 0.589309 0.202705 O\n0.410691 0.859965 0.797295 O\n0.859965 0.410691 0.797295 O\n0.739133 0.926597 0.962517 O\n0.926597 0.739133 0.962517 O\n0.260867 0.073403 0.037483 O\n0.073403 0.260867 0.037483 O\n0.761559 0.949299 0.266550 O\n0.949299 0.761559 0.266550 O\n0.238441 0.050701 0.733450 O\n0.050701 0.238441 0.733450 O\n0.209822 0.209822 0.180575 O\n0.790178 0.790178 0.819425 O\n0.263337 0.263337 0.338302 O\n0.736663 0.736663 0.661698 O\n0.736464 0.736464 0.045691 O\n0.263536 0.263536 0.954309 O\n0.772053 0.772053 0.229396 O\n0.227947 0.227947 0.770604 O\n0.783500 0.783500 0.439203 O\n0.216500 0.216500 0.560797 O\n0.223145 0.868020 0.778980 O\n0.868020 0.223145 0.778980 O\n0.776855 0.131980 0.221020 O\n0.131980 0.776855 0.221020 O\n0.092164 0.781156 0.859418 O\n0.781156 0.092164 0.859418 O\n0.907836 0.218844 0.140582 O\n0.218844 0.907836 0.140582 O\n0.870413 0.129587 0.000000 O\n0.129587 0.870413 0.000000 O\n0.003402 0.003402 0.840523 O\n0.996598 0.996598 0.159477 O\n0.220787 0.723917 0.408648 O\n0.723917 0.220787 0.408648 O\n0.779213 0.276083 0.591352 O\n0.276083 0.779213 0.591352 O\n0.429187 0.429187 0.415932 O\n0.570813 0.570813 0.584068 O\n",
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"formula_full": "Si34 O74",
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{
"id": "mp-1195962",
"created_at": "2022-09-04T14:43:12.898954Z",
"structure_string": "Ce4 Fe34\n1.0\n0.000000 0.000000 -8.395798\n-4.197927 -7.271623 0.000000\n-4.197927 7.271623 0.000000\nCe Fe\n4 34\ndirect\n0.750000 0.999976 0.000024 Ce\n0.250000 0.000024 0.999976 Ce\n0.250000 0.666572 0.333428 Ce\n0.750000 0.333428 0.666572 Ce\n0.609670 0.666653 0.333347 Fe\n0.390330 0.333347 0.666653 Fe\n0.109670 0.333347 0.666653 Fe\n0.890330 0.666653 0.333347 Fe\n0.500000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.750000 0.670516 0.035093 Fe\n0.750000 0.364467 0.329337 Fe\n0.750000 0.965049 0.635543 Fe\n0.750000 0.364457 0.034951 Fe\n0.750000 0.964907 0.329484 Fe\n0.750000 0.670663 0.635533 Fe\n0.250000 0.329484 0.964907 Fe\n0.250000 0.635533 0.670663 Fe\n0.250000 0.034951 0.364457 Fe\n0.250000 0.635543 0.965049 Fe\n0.250000 0.035093 0.670516 Fe\n0.250000 0.329337 0.364467 Fe\n0.488276 0.833381 0.666669 Fe\n0.488201 0.833345 0.166655 Fe\n0.488276 0.333331 0.166619 Fe\n0.511724 0.166619 0.333331 Fe\n0.511799 0.166655 0.833345 Fe\n0.511724 0.666669 0.833381 Fe\n0.988276 0.166619 0.333331 Fe\n0.988201 0.166655 0.833345 Fe\n0.988276 0.666669 0.833381 Fe\n0.011724 0.833381 0.666669 Fe\n0.011799 0.833345 0.166655 Fe\n0.011724 0.333331 0.166619 Fe\n",
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{
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"created_at": "2022-09-04T14:43:17.047063Z",
"structure_string": "Nb5 Te4\n1.0\n-5.218172 5.218172 1.844799\n5.218172 -5.218172 1.844799\n5.218172 5.218172 -1.844799\nNb Te\n5 4\ndirect\n0.000000 0.000000 0.000000 Nb\n0.688811 0.380092 0.068903 Nb\n0.380092 0.311189 0.691282 Nb\n0.619908 0.688811 0.308718 Nb\n0.311189 0.619908 0.931097 Nb\n0.939509 0.285013 0.224522 Te\n0.285013 0.060491 0.345505 Te\n0.714987 0.939509 0.654495 Te\n0.060491 0.714987 0.775478 Te\n",
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{
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"structure_string": "Te16 Au8\n1.0\n4.512623 0.000000 0.000000\n0.000000 8.952602 0.000000\n0.000000 0.000000 16.879993\nTe Au\n16 8\ndirect\n0.447681 0.029687 0.380361 Te\n0.447681 0.970313 0.619639 Te\n0.447681 0.970313 0.880361 Te\n0.447681 0.029687 0.119639 Te\n0.519759 0.638838 0.370986 Te\n0.519759 0.361162 0.629014 Te\n0.519759 0.361162 0.870986 Te\n0.519759 0.638838 0.129014 Te\n0.019000 0.979209 0.250000 Te\n0.019000 0.020791 0.750000 Te\n0.106290 0.375261 0.250000 Te\n0.106290 0.624739 0.750000 Te\n0.906829 0.697084 0.993532 Te\n0.906829 0.302916 0.006468 Te\n0.906829 0.302916 0.493532 Te\n0.906829 0.697084 0.506468 Te\n0.493464 0.333191 0.374010 Au\n0.493464 0.666809 0.625990 Au\n0.493464 0.666809 0.874010 Au\n0.493464 0.333191 0.125990 Au\n0.009645 0.324779 0.750000 Au\n0.009645 0.675221 0.250000 Au\n0.959597 0.000000 0.500000 Au\n0.959597 0.000000 0.000000 Au\n",
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{
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"structure_string": "Bi2 O3\n1.0\n1.898412 3.501822 0.000000\n-1.898412 3.501822 0.000000\n0.000000 2.508185 6.904577\nBi O\n2 3\ndirect\n0.014377 0.014377 0.015257 Bi\n0.472337 0.472337 0.511880 Bi\n0.569209 0.569209 0.167608 O\n0.805683 0.805683 0.500937 O\n0.343395 0.343395 0.849318 O\n",
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"id": "mp-975052",
"created_at": "2022-09-04T14:43:34.608349Z",
"structure_string": "Rb3 Al1\n1.0\n0.000000 4.775173 4.775173\n4.775173 0.000000 4.775173\n4.775173 4.775173 0.000000\nRb Al\n3 1\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Al\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Rb",
"Al"
],
"chemical_system": "Al-Rb",
"density": 2.1608694795877015,
"density_atomic": 0.018368033585483036,
"volume": 217.76963665622617,
"volume_molar": 32.78598512994625,
"formula_full": "Rb3 Al1",
"formula_reduced": "Rb3Al",
"formula_anonymous": "AB3",
"energy": -5.27361357,
"energy_per_atom": -1.3184033925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -5.27361357,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.0009248,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:18.253000Z",
"spacegroup": 225
},
{
"id": "mp-1890",
"created_at": "2022-09-04T14:43:16.987769Z",
"structure_string": "B4 Mo4\n1.0\n-1.565940 1.565940 8.528346\n1.565940 -1.565940 8.528346\n1.565940 1.565940 -8.528346\nB Mo\n4 4\ndirect\n0.594755 0.094755 0.500000 B\n0.844755 0.844755 0.000000 B\n0.155245 0.155245 0.000000 B\n0.905245 0.405245 0.500000 B\n0.447018 0.947018 0.500000 Mo\n0.697018 0.697018 0.000000 Mo\n0.302982 0.302982 0.000000 Mo\n0.052982 0.552982 0.500000 Mo\n",
"nsites": 8,
"nelements": 2,
"elements": [
"B",
"Mo"
],
"chemical_system": "B-Mo",
"density": 8.476293815107915,
"density_atomic": 0.09563457859006003,
"volume": 83.65175146839091,
"volume_molar": 6.297032777039835,
"formula_full": "B4 Mo4",
"formula_reduced": "BMo",
"formula_anonymous": "AB",
"energy": -74.11684746,
"energy_per_atom": -9.2646059325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -74.11684746,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.16e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:07.001000Z",
"spacegroup": 141
}
]
}