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{
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{
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{
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"structure_string": "Tb6 Cu2 Ge2 S14\n1.0\n4.954832 -8.582020 0.000000\n4.954832 8.582020 0.000000\n0.000000 0.000000 5.840757\nTb Cu Ge S\n6 2 2 14\ndirect\n0.132780 0.775557 0.755271 Tb\n0.224443 0.357223 0.755271 Tb\n0.775557 0.642777 0.255271 Tb\n0.642777 0.867220 0.755271 Tb\n0.357223 0.132780 0.255271 Tb\n0.867220 0.224443 0.255271 Tb\n0.000000 0.000000 0.687560 Cu\n0.000000 0.000000 0.187560 Cu\n0.666667 0.333333 0.835863 Ge\n0.333333 0.666667 0.335863 Ge\n0.901437 0.480483 0.997343 S\n0.333333 0.666667 0.958063 S\n0.159582 0.258422 0.216325 S\n0.480483 0.579047 0.497343 S\n0.098563 0.519517 0.497343 S\n0.258422 0.098840 0.716325 S\n0.420953 0.901437 0.497343 S\n0.901160 0.159582 0.716325 S\n0.741578 0.901160 0.216325 S\n0.519517 0.420953 0.997343 S\n0.098840 0.840418 0.216325 S\n0.666667 0.333333 0.458063 S\n0.579047 0.098563 0.997343 S\n0.840418 0.741578 0.716325 S\n",
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{
"id": "mp-1048899",
"created_at": "2022-09-04T14:43:40.732841Z",
"structure_string": "Ca2 La2 Cr2 Co2 O12\n1.0\n5.522434 0.000000 0.000000\n0.000000 5.474747 0.000000\n0.000000 5.437599 7.754215\nCa La Cr Co O\n2 2 2 2 12\ndirect\n0.707539 0.259389 0.249996 Ca\n0.292461 0.259389 0.749996 Ca\n0.217210 0.743214 0.250193 La\n0.782790 0.743214 0.750193 La\n0.250299 0.999345 0.500409 Cr\n0.749701 0.999345 0.000409 Cr\n0.249580 0.500663 0.999136 Co\n0.750420 0.500663 0.499136 Co\n0.731803 0.182415 0.746563 O\n0.462236 0.743029 0.037398 O\n0.468772 0.326475 0.460644 O\n0.963810 0.663936 0.042701 O\n0.958223 0.255729 0.459022 O\n0.234912 0.825809 0.753938 O\n0.268197 0.182415 0.246563 O\n0.537764 0.743029 0.537398 O\n0.531228 0.326475 0.960644 O\n0.036190 0.663936 0.542701 O\n0.041777 0.255729 0.959022 O\n0.765088 0.825809 0.253938 O\n",
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{
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"structure_string": "Co3 Cl1\n1.0\n0.000000 2.930187 2.930187\n2.930187 0.000000 2.930187\n2.930187 2.930187 0.000000\nCo Cl\n3 1\ndirect\n0.250000 0.250000 0.250000 Co\n0.750000 0.750000 0.750000 Co\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Cl\n",
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"spacegroup": 225
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{
"id": "mp-756278",
"created_at": "2022-09-04T14:43:40.735157Z",
"structure_string": "Li4 Ti3 Cr3 Co2 O16\n1.0\n5.814109 -0.023779 -0.006411\n-2.927656 5.070242 -0.000438\n-0.009774 -0.006499 9.396076\nLi Ti Cr Co O\n4 3 3 2 16\ndirect\n0.336662 0.668239 0.892904 Li\n0.989932 0.994903 0.994724 Li\n0.999859 0.999832 0.498301 Li\n0.666000 0.333111 0.395591 Li\n0.166969 0.830699 0.211673 Ti\n0.166950 0.336373 0.211767 Ti\n0.340474 0.170046 0.715869 Ti\n0.653093 0.826594 0.213064 Cr\n0.829951 0.659499 0.708840 Cr\n0.830076 0.170472 0.708588 Cr\n0.333868 0.667092 0.484060 Co\n0.672302 0.336073 0.979874 Co\n0.170488 0.832459 0.602612 O\n0.045229 0.522717 0.343237 O\n0.325134 0.662525 0.099793 O\n0.996963 0.998537 0.310885 O\n0.998580 0.999355 0.808097 O\n0.170315 0.338296 0.602721 O\n0.477299 0.954589 0.344249 O\n0.477276 0.522858 0.344287 O\n0.338257 0.169071 0.102871 O\n0.667387 0.833906 0.605389 O\n0.527743 0.480660 0.844054 O\n0.527864 0.046969 0.843924 O\n0.663494 0.331743 0.599858 O\n0.836593 0.665063 0.101028 O\n0.954663 0.477199 0.838544 O\n0.836581 0.171418 0.101032 O\n",
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{
"id": "mp-1214973",
"created_at": "2022-09-04T14:43:40.752960Z",
"structure_string": "Au2 C4 S4 Br2 N8\n1.0\n-0.646268 0.000000 5.628739\n-9.769827 0.000000 1.725519\n-4.884914 -8.918507 0.862759\nAu C S Br N\n2 4 4 2 8\ndirect\n0.000000 0.000000 0.000000 Au\n0.500000 0.000000 0.000000 Au\n0.349491 0.840574 0.685459 C\n0.650509 0.159426 0.314541 C\n0.150509 0.473966 0.685459 C\n0.849491 0.526034 0.314541 C\n0.919673 0.138440 0.746410 S\n0.080327 0.861560 0.253590 S\n0.580327 0.115150 0.746410 S\n0.419673 0.884850 0.253590 S\n0.250000 0.422823 0.154354 Br\n0.750000 0.577177 0.845646 Br\n0.435471 0.758804 0.817888 N\n0.564529 0.241196 0.182112 N\n0.064529 0.423308 0.817888 N\n0.935471 0.576692 0.182112 N\n0.262191 0.924320 0.561000 N\n0.737809 0.075680 0.439000 N\n0.237809 0.514680 0.561000 N\n0.762191 0.485320 0.439000 N\n",
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{
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"structure_string": "Ho8 W4 O24\n1.0\n5.380622 0.000000 0.000000\n0.000000 7.682277 0.000000\n0.000000 2.895176 11.086560\nHo W O\n8 4 24\ndirect\n0.737054 0.000000 0.750000 Ho\n0.262946 0.000000 0.250000 Ho\n0.188626 0.798240 0.578171 Ho\n0.811374 0.798240 0.078171 Ho\n0.683409 0.500000 0.750000 Ho\n0.316591 0.500000 0.250000 Ho\n0.188626 0.201760 0.921829 Ho\n0.811374 0.201760 0.421829 Ho\n0.253384 0.720882 0.886830 W\n0.746616 0.720882 0.386830 W\n0.253384 0.279118 0.613170 W\n0.746616 0.279118 0.113170 W\n0.036269 0.938207 0.895987 O\n0.524501 0.852766 0.931092 O\n0.963731 0.938207 0.395987 O\n0.464073 0.786120 0.728579 O\n0.475499 0.852766 0.431092 O\n0.985288 0.709163 0.770860 O\n0.535927 0.786120 0.228579 O\n0.852743 0.633258 0.549493 O\n0.363301 0.487373 0.888529 O\n0.014712 0.709163 0.270860 O\n0.363301 0.512627 0.611471 O\n0.852743 0.366742 0.950507 O\n0.147257 0.633258 0.049493 O\n0.636699 0.487373 0.388529 O\n0.985288 0.290837 0.729140 O\n0.636699 0.512627 0.111471 O\n0.147257 0.366742 0.450507 O\n0.464073 0.213880 0.771421 O\n0.014712 0.290837 0.229140 O\n0.524501 0.147234 0.568908 O\n0.535927 0.213880 0.271421 O\n0.036269 0.061793 0.604013 O\n0.475499 0.147234 0.068908 O\n0.963731 0.061793 0.104013 O\n",
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{
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"structure_string": "Cs8 P4 Se18\n1.0\n5.472958 5.213143 0.000000\n-5.472958 5.213143 0.000000\n0.000000 1.353959 20.076973\nCs P Se\n8 4 18\ndirect\n0.716929 0.215873 0.474693 Cs\n0.283071 0.784127 0.525307 Cs\n0.784127 0.283071 0.025307 Cs\n0.563092 0.756733 0.174426 Cs\n0.243267 0.436908 0.325574 Cs\n0.756733 0.563092 0.674426 Cs\n0.215873 0.716929 0.974693 Cs\n0.436908 0.243267 0.825574 Cs\n0.732097 0.746953 0.376771 P\n0.253047 0.267903 0.123229 P\n0.746953 0.732097 0.876771 P\n0.267903 0.253047 0.623229 P\n0.111917 0.505870 0.144580 Se\n0.888083 0.494130 0.855420 Se\n0.508300 0.751711 0.820361 Se\n0.505870 0.111917 0.644580 Se\n0.751711 0.508300 0.320361 Se\n0.494130 0.888083 0.355420 Se\n0.248289 0.491700 0.679639 Se\n0.015332 0.060136 0.650576 Se\n0.281596 0.208769 0.016804 Se\n0.984668 0.939864 0.349424 Se\n0.791231 0.718404 0.483196 Se\n0.939864 0.984668 0.849424 Se\n0.491700 0.248289 0.179639 Se\n0.718404 0.791231 0.983196 Se\n0.060136 0.015332 0.150576 Se\n0.906026 0.093974 0.250000 Se\n0.208769 0.281596 0.516804 Se\n0.093974 0.906026 0.750000 Se\n",
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{
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"structure_string": "Cd10 I20\n1.0\n2.172511 -3.762900 0.000000\n2.172511 3.762900 0.000000\n0.000000 0.000000 73.613746\nCd I\n10 20\ndirect\n0.333333 0.666667 0.624987 Cd\n0.666667 0.333333 0.224998 Cd\n0.000000 0.000000 0.924987 Cd\n0.000000 0.000000 0.825001 Cd\n0.666667 0.333333 0.725000 Cd\n0.666667 0.333333 0.024996 Cd\n0.000000 0.000000 0.324999 Cd\n0.000000 0.000000 0.124993 Cd\n0.666667 0.333333 0.425004 Cd\n0.333333 0.666667 0.525002 Cd\n0.666667 0.333333 0.648500 I\n0.333333 0.666667 0.448530 I\n0.333333 0.666667 0.948508 I\n0.666667 0.333333 0.101470 I\n0.666667 0.333333 0.901462 I\n0.333333 0.666667 0.348525 I\n0.000000 0.000000 0.601473 I\n0.000000 0.000000 0.201493 I\n0.000000 0.000000 0.401490 I\n0.666667 0.333333 0.801477 I\n0.333333 0.666667 0.048523 I\n0.666667 0.333333 0.301479 I\n0.333333 0.666667 0.148521 I\n0.333333 0.666667 0.248525 I\n0.000000 0.000000 0.001490 I\n0.000000 0.000000 0.701496 I\n0.333333 0.666667 0.848526 I\n0.666667 0.333333 0.548526 I\n0.333333 0.666667 0.748525 I\n0.000000 0.000000 0.501493 I\n",
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"updated_at": "2021-11-28T01:36:17.674000Z",
"spacegroup": 156
},
{
"id": "mp-560236",
"created_at": "2022-09-04T14:43:40.934230Z",
"structure_string": "Mg2 F4\n1.0\n1.969444 5.229324 0.000000\n-1.969444 5.229324 0.000000\n0.000000 4.243429 5.266902\nMg F\n2 4\ndirect\n0.895403 0.895403 0.849133 Mg\n0.104597 0.104597 0.150867 Mg\n0.648799 0.648799 0.104055 F\n0.000000 0.000000 0.500000 F\n0.351201 0.351201 0.895945 F\n0.000000 0.000000 0.000000 F\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mg",
"F"
],
"chemical_system": "F-Mg",
"density": 1.9072398465790905,
"density_atomic": 0.05530658332476194,
"volume": 108.48618083615503,
"volume_molar": 10.888650858502334,
"formula_full": "Mg2 F4",
"formula_reduced": "MgF2",
"formula_anonymous": "AB2",
"energy": -33.17712476,
"energy_per_atom": -5.529520793333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -31.32912476,
"band_gap": 6.3851,
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"updated_at": "2021-11-28T01:36:17.278000Z",
"spacegroup": 12
},
{
"id": "mp-1236147",
"created_at": "2022-09-04T14:43:38.670705Z",
"structure_string": "K2 Li1 S2 O4 F2\n1.0\n4.776574 0.000000 -1.572143\n0.000000 5.566503 0.000000\n0.050183 0.000000 8.100822\nK Li S O F\n2 1 2 4 2\ndirect\n0.224698 0.250000 0.336817 K\n0.811580 0.750000 0.742380 K\n0.615930 0.250000 0.076252 Li\n0.267664 0.250000 0.762020 S\n0.695320 0.750000 0.156742 S\n0.321744 0.477372 0.672226 O\n0.625196 0.971053 0.238105 O\n0.625196 0.528947 0.238105 O\n0.321744 0.022628 0.672226 O\n0.054272 0.750000 0.248384 F\n0.922767 0.250000 0.014150 F\n",
"nsites": 11,
"nelements": 5,
"elements": [
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"Li",
"S",
"O",
"F"
],
"chemical_system": "F-K-Li-O-S",
"density": 1.933139867775645,
"density_atomic": 0.05096594037302651,
"volume": 215.8304137918291,
"volume_molar": 11.816010292213093,
"formula_full": "K2 Li1 S2 O4 F2",
"formula_reduced": "K2LiS2(O2F)2",
"formula_anonymous": "AB2C2D2E4",
"energy": -58.83323203,
"energy_per_atom": -5.348475639090909,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:15.379000Z",
"spacegroup": 6
}
]
}