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{
"id": "mp-1196516",
"created_at": "2022-09-04T14:41:54.992271Z",
"structure_string": "P14 H108 Ir4 C36 Cl2 F12\n1.0\n9.419019 -0.010846 3.243842\n-0.592527 15.297855 1.882715\n0.101739 0.050281 14.979677\nP H Ir C Cl F\n14 108 4 36 2 12\ndirect\n0.702043 0.934667 0.178850 P\n0.297957 0.065333 0.821150 P\n0.923147 0.972553 0.299952 P\n0.076853 0.027447 0.700048 P\n0.687068 0.841948 0.479857 P\n0.312932 0.158052 0.520143 P\n0.634566 0.551519 0.253426 P\n0.365434 0.448481 0.746574 P\n0.934117 0.484415 0.294423 P\n0.065883 0.515585 0.705577 P\n0.095334 0.631626 0.098874 P\n0.904666 0.368374 0.901126 P\n0.631361 0.755252 0.853749 P\n0.368639 0.244748 0.146251 P\n0.831969 0.071663 0.099222 H\n0.168031 0.928337 0.900778 H\n0.662533 0.067812 0.082802 H\n0.337467 0.932188 0.917198 H\n0.674181 0.089421 0.193997 H\n0.325819 0.910579 0.806003 H\n0.810886 0.814392 0.098961 H\n0.189114 0.185608 0.901039 H\n0.737712 0.883188 0.022763 H\n0.262288 0.116812 0.977237 H\n0.901885 0.914776 0.037463 H\n0.098115 0.085224 0.962537 H\n0.443048 0.947004 0.243460 H\n0.556952 0.052996 0.756540 H\n0.501094 0.923612 0.122701 H\n0.498906 0.076388 0.877299 H\n0.489467 0.838358 0.217620 H\n0.510533 0.161642 0.782380 H\n0.854949 0.086725 0.404301 H\n0.145051 0.913275 0.595699 H\n0.026473 0.112155 0.313126 H\n0.973527 0.887845 0.686874 H\n0.866468 0.125157 0.284766 H\n0.133532 0.874843 0.715234 H\n0.079928 0.860087 0.324252 H\n0.920072 0.139913 0.675748 H\n0.136326 0.962709 0.347658 H\n0.863674 0.037291 0.652342 H\n0.990142 0.898726 0.434602 H\n0.009858 0.101274 0.565398 H\n0.018678 0.044425 0.134676 H\n0.981322 0.955575 0.865324 H\n0.156004 0.002050 0.176285 H\n0.843996 0.997950 0.823715 H\n0.044841 0.929122 0.143982 H\n0.955159 0.070878 0.856018 H\n0.473156 0.748617 0.510143 H\n0.526844 0.251383 0.489857 H\n0.477566 0.790028 0.615606 H\n0.522434 0.209972 0.384394 H\n0.428718 0.859134 0.527072 H\n0.571282 0.140866 0.472928 H\n0.885636 0.757742 0.501330 H\n0.114364 0.242258 0.498670 H\n0.729223 0.734967 0.604755 H\n0.270777 0.265033 0.395245 H\n0.744972 0.690138 0.496660 H\n0.255028 0.309862 0.503340 H\n0.632590 0.979564 0.543063 H\n0.367410 0.020436 0.456937 H\n0.664656 0.898651 0.630351 H\n0.335344 0.101349 0.369649 H\n0.809785 0.951769 0.533272 H\n0.190215 0.048231 0.466728 H\n0.603505 0.400670 0.331884 H\n0.396495 0.599330 0.668116 H\n0.457778 0.428769 0.290947 H\n0.542222 0.571231 0.709053 H\n0.625639 0.406511 0.208696 H\n0.374361 0.593489 0.791304 H\n0.541332 0.667433 0.346038 H\n0.458668 0.332567 0.653962 H\n0.402224 0.585476 0.365952 H\n0.597776 0.414524 0.634048 H\n0.535369 0.568680 0.422392 H\n0.464631 0.431320 0.577608 H\n0.597167 0.561780 0.098620 H\n0.402833 0.438220 0.901380 H\n0.444247 0.591840 0.190111 H\n0.555753 0.408160 0.809889 H\n0.594919 0.666412 0.136867 H\n0.405081 0.333588 0.863133 H\n0.044091 0.362692 0.209535 H\n0.955909 0.637308 0.790465 H\n0.984973 0.332543 0.335488 H\n0.015027 0.667457 0.664512 H\n0.858752 0.340795 0.273211 H\n0.141248 0.659205 0.726789 H\n0.082004 0.578862 0.343168 H\n0.917996 0.421138 0.656832 H\n0.111014 0.466059 0.376072 H\n0.888986 0.533941 0.623928 H\n0.190812 0.516484 0.255917 H\n0.809188 0.483516 0.744083 H\n0.702242 0.453052 0.422262 H\n0.297758 0.546948 0.577738 H\n0.846476 0.425505 0.464756 H\n0.153524 0.574495 0.535244 H\n0.804609 0.537765 0.443158 H\n0.195391 0.462235 0.556842 H\n0.983762 0.715347 0.991015 H\n0.016238 0.284653 0.008985 H\n0.174304 0.728112 0.947217 H\n0.825696 0.271888 0.052783 H\n0.088490 0.629885 0.937800 H\n0.911510 0.370115 0.062200 H\n0.225298 0.695873 0.189364 H\n0.774702 0.304127 0.810636 H\n0.309917 0.727989 0.063523 H\n0.690083 0.272011 0.936477 H\n0.148305 0.776276 0.127939 H\n0.851695 0.223724 0.872061 H\n0.166210 0.497968 0.031377 H\n0.833790 0.502032 0.968623 H\n0.316746 0.573729 0.000577 H\n0.683254 0.426271 0.999423 H\n0.251967 0.510744 0.115624 H\n0.748033 0.489256 0.884376 H\n0.743558 0.882855 0.317992 Ir\n0.256442 0.117145 0.682008 Ir\n0.871996 0.591362 0.207425 Ir\n0.128004 0.408638 0.792575 Ir\n0.718983 0.051825 0.134085 C\n0.281017 0.948175 0.865915 C\n0.796348 0.882547 0.073172 C\n0.203652 0.117453 0.926828 C\n0.515352 0.908397 0.192553 C\n0.484648 0.091603 0.807447 C\n0.917755 0.084949 0.329068 C\n0.082245 0.915051 0.670932 C\n0.043789 0.919131 0.358230 C\n0.956211 0.080869 0.641770 C\n0.047625 0.988676 0.176556 C\n0.952375 0.011324 0.823444 C\n0.497933 0.806634 0.538474 C\n0.502067 0.193366 0.461526 C\n0.769305 0.747342 0.526363 C\n0.230695 0.252658 0.473637 C\n0.699919 0.925527 0.554428 C\n0.300081 0.074473 0.445572 C\n0.573540 0.436408 0.273652 C\n0.426460 0.563592 0.726348 C\n0.514786 0.596854 0.357465 C\n0.485214 0.403146 0.642535 C\n0.561285 0.597206 0.160781 C\n0.438715 0.402794 0.839219 C\n0.957943 0.369160 0.276262 C\n0.042057 0.630840 0.723738 C\n0.095887 0.513744 0.319570 C\n0.904113 0.486256 0.680430 C\n0.809573 0.473507 0.418150 C\n0.190427 0.526493 0.581850 C\n0.083138 0.681416 0.982992 C\n0.916862 0.318584 0.017008 C\n0.207026 0.715699 0.121510 C\n0.792974 0.284301 0.878490 C\n0.220408 0.545705 0.057893 C\n0.779592 0.454295 0.942107 C\n0.800097 0.736735 0.260004 Cl\n0.199903 0.263265 0.739996 Cl\n0.555918 0.818523 0.935222 F\n0.444082 0.181477 0.064778 F\n0.766411 0.744179 0.893049 F\n0.233589 0.255821 0.106951 F\n0.706878 0.692176 0.771464 F\n0.293122 0.307824 0.228536 F\n0.496888 0.766697 0.813182 F\n0.503112 0.233303 0.186818 F\n0.713459 0.841876 0.779316 F\n0.286541 0.158124 0.220684 F\n0.549275 0.668954 0.927252 F\n0.450725 0.331046 0.072748 F\n",
"nsites": 176,
"nelements": 6,
"elements": [
"P",
"H",
"Ir",
"C",
"Cl",
"F"
],
"chemical_system": "C-Cl-F-H-Ir-P",
"density": 1.5759281866086337,
"density_atomic": 0.08177305807253206,
"volume": 2152.298130319272,
"volume_molar": 7.364455851288341,
"formula_full": "P14 H108 Ir4 C36 Cl2 F12",
"formula_reduced": "P7H54Ir2C18ClF6",
"formula_anonymous": "AB2C6D7E18F54",
"energy": -912.1300791799998,
"energy_per_atom": -5.182557268068181,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -906.58607918,
"band_gap": 1.031,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:38.447000Z",
"spacegroup": 2
},
{
"id": "mp-662643",
"created_at": "2022-09-04T14:41:09.058125Z",
"structure_string": "P32 C16 N48 Cl80\n1.0\n7.939501 0.000000 0.000000\n0.000000 17.143377 0.000000\n0.000000 0.000000 29.862452\nP C N Cl\n32 16 48 80\ndirect\n0.734365 0.613294 0.773507 P\n0.258683 0.335192 0.539732 P\n0.233637 0.527944 0.685446 P\n0.234365 0.386706 0.726493 P\n0.765635 0.613294 0.273507 P\n0.758683 0.664808 0.960268 P\n0.719872 0.666465 0.550840 P\n0.241317 0.335192 0.039732 P\n0.733637 0.972056 0.685446 P\n0.766363 0.972056 0.185446 P\n0.780128 0.666465 0.050840 P\n0.258683 0.835192 0.960268 P\n0.219872 0.333535 0.949160 P\n0.266363 0.027944 0.314554 P\n0.266363 0.527944 0.185446 P\n0.758683 0.164808 0.539732 P\n0.265635 0.386706 0.226493 P\n0.733637 0.472056 0.814554 P\n0.280128 0.333535 0.449160 P\n0.719872 0.166465 0.949160 P\n0.241317 0.835192 0.460268 P\n0.765635 0.113294 0.226493 P\n0.780128 0.166465 0.449160 P\n0.734365 0.113294 0.726493 P\n0.280128 0.833535 0.050840 P\n0.741317 0.664808 0.460268 P\n0.265635 0.886706 0.273507 P\n0.233637 0.027944 0.814554 P\n0.741317 0.164808 0.039732 P\n0.234365 0.886706 0.773507 P\n0.766363 0.472056 0.314554 P\n0.219872 0.833535 0.550840 P\n0.483921 0.065054 0.681238 C\n0.984733 0.886260 0.501696 C\n0.983921 0.934946 0.818762 C\n0.484733 0.113740 0.998304 C\n0.515267 0.386260 0.498304 C\n0.984733 0.386260 0.998304 C\n0.983921 0.434946 0.681238 C\n0.016079 0.065054 0.181238 C\n0.015267 0.613740 0.001696 C\n0.483921 0.565054 0.818762 C\n0.516079 0.934946 0.318762 C\n0.516079 0.434946 0.181238 C\n0.015267 0.113740 0.498304 C\n0.484733 0.613740 0.501696 C\n0.515267 0.886260 0.001696 C\n0.016079 0.565054 0.318762 C\n0.036687 0.872902 0.543074 N\n0.556132 0.625360 0.461864 N\n0.443868 0.874640 0.961864 N\n0.828799 0.532053 0.782014 N\n0.536687 0.127098 0.956926 N\n0.463313 0.372902 0.456926 N\n0.036687 0.372902 0.956926 N\n0.056132 0.874640 0.461864 N\n0.556132 0.125360 0.038136 N\n0.954350 0.496225 0.330706 N\n0.454350 0.003775 0.330706 N\n0.963313 0.127098 0.456926 N\n0.045650 0.003775 0.830706 N\n0.951745 0.623536 0.295146 N\n0.328799 0.967947 0.782014 N\n0.828799 0.032053 0.717986 N\n0.451745 0.876464 0.295146 N\n0.322000 0.307890 0.993164 N\n0.328799 0.467947 0.717986 N\n0.678000 0.692110 0.006836 N\n0.822000 0.692110 0.506836 N\n0.943868 0.125360 0.538136 N\n0.963313 0.627098 0.043074 N\n0.954350 0.996225 0.169294 N\n0.678000 0.192110 0.493164 N\n0.548255 0.123536 0.704854 N\n0.056132 0.374640 0.038136 N\n0.822000 0.192110 0.993164 N\n0.943868 0.625360 0.961864 N\n0.048255 0.376464 0.704854 N\n0.171201 0.967947 0.282014 N\n0.451745 0.376464 0.204854 N\n0.548255 0.623536 0.795146 N\n0.045650 0.503775 0.669294 N\n0.463313 0.872902 0.043074 N\n0.536687 0.627098 0.543074 N\n0.671201 0.032053 0.217986 N\n0.048255 0.876464 0.795146 N\n0.178000 0.307890 0.493164 N\n0.443868 0.374640 0.538136 N\n0.951745 0.123536 0.204854 N\n0.671201 0.532053 0.282014 N\n0.322000 0.807890 0.506836 N\n0.178000 0.807890 0.006836 N\n0.545650 0.996225 0.669294 N\n0.171201 0.467947 0.217986 N\n0.545650 0.496225 0.830706 N\n0.454350 0.503775 0.169294 N\n0.282592 0.573045 0.498667 Cl\n0.719167 0.366599 0.785571 Cl\n0.857327 0.093483 0.911113 Cl\n0.721224 0.917708 0.338360 Cl\n0.375511 0.796358 0.794202 Cl\n0.219167 0.633401 0.714429 Cl\n0.217299 0.866616 0.707390 Cl\n0.642673 0.093483 0.411113 Cl\n0.372795 0.050262 0.869179 Cl\n0.875511 0.703642 0.794202 Cl\n0.282701 0.366616 0.292610 Cl\n0.601036 0.589995 0.929517 Cl\n0.721224 0.417708 0.161640 Cl\n0.693104 0.258576 0.908342 Cl\n0.101036 0.410005 0.570483 Cl\n0.782701 0.133384 0.292610 Cl\n0.398964 0.410005 0.070483 Cl\n0.221224 0.582292 0.338360 Cl\n0.280833 0.633401 0.214429 Cl\n0.778776 0.917708 0.838360 Cl\n0.765400 0.754436 0.917325 Cl\n0.719167 0.866599 0.714429 Cl\n0.898964 0.089995 0.070483 Cl\n0.872795 0.949738 0.630821 Cl\n0.717299 0.633384 0.707390 Cl\n0.219167 0.133401 0.785571 Cl\n0.357327 0.906517 0.588887 Cl\n0.782592 0.926955 0.498667 Cl\n0.778776 0.417708 0.661640 Cl\n0.780833 0.866599 0.214429 Cl\n0.601036 0.089995 0.570483 Cl\n0.306896 0.241424 0.408342 Cl\n0.642673 0.593483 0.088887 Cl\n0.375511 0.296358 0.705798 Cl\n0.782592 0.426955 0.001333 Cl\n0.124489 0.296358 0.205798 Cl\n0.372795 0.550262 0.630821 Cl\n0.234600 0.745564 0.417325 Cl\n0.398964 0.910005 0.429517 Cl\n0.734600 0.754436 0.417325 Cl\n0.875511 0.203642 0.705798 Cl\n0.627205 0.449738 0.369179 Cl\n0.234600 0.245564 0.082675 Cl\n0.142673 0.906517 0.088887 Cl\n0.624489 0.203642 0.205798 Cl\n0.217299 0.366616 0.792610 Cl\n0.357327 0.406517 0.911113 Cl\n0.282592 0.073045 0.001333 Cl\n0.734600 0.254436 0.082675 Cl\n0.282701 0.866616 0.207390 Cl\n0.142673 0.406517 0.411113 Cl\n0.806896 0.758576 0.091658 Cl\n0.717299 0.133384 0.792610 Cl\n0.217408 0.073045 0.501333 Cl\n0.193104 0.741424 0.591658 Cl\n0.872795 0.449738 0.869179 Cl\n0.217408 0.573045 0.998667 Cl\n0.124489 0.796358 0.294202 Cl\n0.806896 0.258576 0.408342 Cl\n0.278776 0.082292 0.661640 Cl\n0.221224 0.082292 0.161640 Cl\n0.278776 0.582292 0.838360 Cl\n0.857327 0.593483 0.588887 Cl\n0.765400 0.254436 0.582675 Cl\n0.780833 0.366599 0.285571 Cl\n0.898964 0.589995 0.429517 Cl\n0.693104 0.758576 0.591658 Cl\n0.265400 0.745564 0.917325 Cl\n0.265400 0.245564 0.582675 Cl\n0.306896 0.741424 0.091658 Cl\n0.193104 0.241424 0.908342 Cl\n0.627205 0.949738 0.130821 Cl\n0.127205 0.050262 0.369179 Cl\n0.280833 0.133401 0.285571 Cl\n0.624489 0.703642 0.294202 Cl\n0.782701 0.633384 0.207390 Cl\n0.127205 0.550262 0.130821 Cl\n0.101036 0.910005 0.929517 Cl\n0.717408 0.426955 0.501333 Cl\n0.717408 0.926955 0.998667 Cl\n",
"nsites": 176,
"nelements": 4,
"elements": [
"P",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-N-P",
"density": 1.9168236785638897,
"density_atomic": 0.043300969433977876,
"volume": 4064.5741261832904,
"volume_molar": 13.907634953028284,
"formula_full": "P32 C16 N48 Cl80",
"formula_reduced": "P2CN3Cl5",
"formula_anonymous": "AB2C3D5",
"energy": -999.08389054,
"energy_per_atom": -5.676613014431818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -932.63589054,
"band_gap": 3.9229,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.98e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:12.845000Z",
"spacegroup": 61
},
{
"id": "mp-667426",
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0.321172 Sb\n0.747064 0.529806 0.678828 Sb\n0.753270 0.347851 0.133226 Sb\n0.253270 0.652149 0.866774 Sb\n0.252567 0.380378 0.048569 Sb\n0.752567 0.619622 0.951431 Sb\n0.194236 0.034304 0.893795 F\n0.694236 0.965696 0.106205 F\n0.464933 0.106208 0.955979 F\n0.964933 0.893792 0.044021 F\n0.475584 0.942805 0.919709 F\n0.975584 0.057195 0.080291 F\n0.049326 0.922533 0.934216 F\n0.549326 0.077467 0.065784 F\n0.036116 0.106153 0.973480 F\n0.536116 0.893847 0.026520 F\n0.760172 0.234418 0.925798 F\n0.260172 0.765582 0.074202 F\n0.969829 0.169423 0.852444 F\n0.469829 0.830577 0.147556 F\n0.950895 0.342585 0.891136 F\n0.450895 0.657415 0.108864 F\n0.514874 0.332343 0.894216 F\n0.014874 0.667657 0.105784 F\n0.530920 0.163561 0.854986 F\n0.030920 0.836439 0.145014 F\n0.260553 0.311192 0.709701 F\n0.760553 0.688808 0.290299 F\n0.470185 0.209260 0.745468 F\n0.970185 0.790740 0.254532 F\n0.454056 0.381254 0.785219 F\n0.954056 0.618746 0.214781 F\n0.012793 0.374320 0.778276 F\n0.512793 0.625680 0.221724 F\n0.034648 0.205106 0.739838 F\n0.534648 0.794894 0.260162 F\n0.698822 0.147435 0.651785 F\n0.198822 0.852565 0.348215 F\n0.979800 0.237824 0.624674 F\n0.479800 0.762176 0.375326 F\n0.960903 0.074049 0.588140 F\n0.460903 0.925951 0.411860 F\n0.528116 0.078132 0.573344 F\n0.028116 0.921868 0.426656 F\n0.554216 0.260623 0.612224 F\n0.054216 0.739377 0.387776 F\n0.198700 0.216567 0.438861 F\n0.698700 0.783433 0.561139 F\n0.470583 0.286236 0.501362 F\n0.970583 0.713764 0.498638 F\n0.470343 0.122307 0.465097 F\n0.970343 0.877693 0.534903 F\n0.041451 0.107502 0.479310 F\n0.541451 0.892498 0.520690 F\n0.041546 0.290348 0.518484 F\n0.541546 0.709652 0.481516 F\n0.766185 0.053990 0.380043 F\n0.266185 0.946010 0.619957 F\n0.952650 0.160967 0.343683 F\n0.452650 0.839033 0.656317 F\n0.964045 0.985587 0.305365 F\n0.464045 0.014413 0.694635 F\n0.524145 0.984295 0.311522 F\n0.024145 0.015705 0.688478 F\n0.518114 0.151994 0.348634 F\n0.018114 0.848006 0.651366 F\n0.269435 0.129112 0.165190 F\n0.769435 0.870888 0.834810 F\n0.456594 0.197718 0.241256 F\n0.956594 0.802282 0.758744 F\n0.459096 0.023160 0.201779 F\n0.959096 0.976840 0.798221 F\n0.024120 0.027829 0.194131 F\n0.524120 0.972171 0.805869 F\n0.017236 0.195123 0.232570 F\n0.517236 0.804877 0.767430 F\n0.739958 0.416604 0.471353 F\n0.239958 0.583396 0.528647 F\n0.954619 0.522112 0.439352 F\n0.454619 0.477888 0.560648 F\n0.975669 0.352275 0.401981 F\n0.475669 0.647725 0.598019 F\n0.537988 0.343767 0.396902 F\n0.037988 0.656233 0.603098 F\n0.517813 0.516698 0.436372 F\n0.017813 0.483302 0.563628 F\n0.239031 0.491215 0.256246 F\n0.739031 0.508785 0.743754 F\n0.453412 0.564111 0.328442 F\n0.953412 0.435889 0.671558 F\n0.480236 0.395612 0.289702 F\n0.980236 0.604388 0.710298 F\n0.046491 0.380657 0.289853 F\n0.546491 0.619343 0.710147 F\n0.012822 0.554429 0.328011 F\n0.512822 0.445571 0.671989 F\n0.713083 0.328655 0.198028 F\n0.213083 0.671345 0.801972 F\n0.983245 0.419582 0.168190 F\n0.483245 0.580418 0.831810 F\n0.955756 0.254339 0.130622 F\n0.455756 0.745661 0.869378 F\n0.518202 0.263007 0.122135 F\n0.018202 0.736993 0.877865 F\n0.554776 0.442107 0.160620 F\n0.054776 0.557893 0.839380 F\n0.212935 0.399926 0.983882 F\n0.712935 0.600074 0.016118 F\n0.474837 0.466534 0.048631 F\n0.974837 0.533466 0.951369 F\n0.462716 0.300446 0.012268 F\n0.962716 0.699554 0.987732 F\n0.029151 0.294848 0.022649 F\n0.529151 0.705152 0.977351 F\n0.041915 0.473963 0.061886 F\n0.541915 0.526037 0.938114 F\n",
"nsites": 176,
"nelements": 3,
"elements": [
"K",
"Sb",
"F"
],
"chemical_system": "F-K-Sb",
"density": 3.2660497748935886,
"density_atomic": 0.053347899704326955,
"volume": 3299.09895188854,
"volume_molar": 11.288430834909807,
"formula_full": "K44 Sb22 F110",
"formula_reduced": "K2SbF5",
"formula_anonymous": "AB2C5",
"energy": -864.12617897,
"energy_per_atom": -4.909807835056818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -813.3061789699999,
"band_gap": 4.7372000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007395,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:37.644000Z",
"spacegroup": 4
},
{
"id": "mp-1196459",
"created_at": "2022-09-04T14:44:26.637629Z",
"structure_string": "Al16 Sb40 Se48 Br72\n1.0\n0.000000 9.779849 0.000000\n-0.085970 0.000000 23.982609\n27.104946 0.000000 -5.865254\nAl Sb Se Br\n16 40 48 72\ndirect\n0.773690 0.855261 0.313162 Al\n0.773690 0.644739 0.686838 Al\n0.226310 0.144739 0.686838 Al\n0.226310 0.355261 0.313162 Al\n0.740582 0.586169 0.435873 Al\n0.740582 0.913831 0.564127 Al\n0.259418 0.413831 0.564127 Al\n0.259418 0.086169 0.435873 Al\n0.737841 0.462371 0.193630 Al\n0.737841 0.037629 0.806370 Al\n0.262159 0.537629 0.806370 Al\n0.262159 0.962371 0.193630 Al\n0.230526 0.596371 0.042671 Al\n0.230526 0.903629 0.957329 Al\n0.769474 0.403629 0.957329 Al\n0.769474 0.096371 0.042671 Al\n0.291608 0.750000 0.500000 Sb\n0.708392 0.250000 0.500000 Sb\n0.047752 0.842938 0.435628 Sb\n0.047752 0.657062 0.564372 Sb\n0.952248 0.157062 0.564372 Sb\n0.952248 0.342938 0.435628 Sb\n0.425963 0.852831 0.412561 Sb\n0.425963 0.647169 0.587439 Sb\n0.574037 0.147169 0.587439 Sb\n0.574037 0.352831 0.412561 Sb\n0.234836 0.712687 0.346098 Sb\n0.234836 0.787313 0.653902 Sb\n0.765164 0.287313 0.653902 Sb\n0.765164 0.212687 0.346098 Sb\n0.084017 0.549354 0.300462 Sb\n0.084017 0.950646 0.699538 Sb\n0.915983 0.450646 0.699538 Sb\n0.915983 0.049354 0.300462 Sb\n0.469853 0.574532 0.300889 Sb\n0.469853 0.925468 0.699111 Sb\n0.530147 0.425468 0.699111 Sb\n0.530147 0.074532 0.300889 Sb\n0.241334 0.627271 0.201285 Sb\n0.241334 0.872729 0.798715 Sb\n0.758666 0.372729 0.798715 Sb\n0.758666 0.127271 0.201285 Sb\n0.796698 0.750000 0.000000 Sb\n0.203302 0.250000 0.000000 Sb\n0.548207 0.878438 0.040651 Sb\n0.548207 0.621562 0.959349 Sb\n0.451793 0.121562 0.959349 Sb\n0.451793 0.378438 0.040651 Sb\n0.922466 0.905437 0.066004 Sb\n0.922466 0.594563 0.933996 Sb\n0.077534 0.094563 0.933996 Sb\n0.077534 0.405437 0.066004 Sb\n0.722947 0.814260 0.148260 Sb\n0.722947 0.685740 0.851740 Sb\n0.277053 0.185740 0.851740 Sb\n0.277053 0.314260 0.148260 Sb\n0.269792 0.869989 0.494334 Se\n0.269792 0.630011 0.505666 Se\n0.730208 0.130011 0.505666 Se\n0.730208 0.369989 0.494334 Se\n0.075977 0.730481 0.434905 Se\n0.075977 0.769519 0.565095 Se\n0.924023 0.269519 0.565095 Se\n0.924023 0.230481 0.434905 Se\n0.458611 0.741099 0.401110 Se\n0.458611 0.758901 0.598890 Se\n0.541389 0.258901 0.598890 Se\n0.541389 0.241099 0.401110 Se\n0.201821 0.846482 0.358594 Se\n0.201821 0.653518 0.641406 Se\n0.798179 0.153518 0.641406 Se\n0.798179 0.346482 0.358594 Se\n0.265082 0.607305 0.369307 Se\n0.265082 0.892695 0.630693 Se\n0.734918 0.392695 0.630693 Se\n0.734918 0.107305 0.369307 Se\n0.437038 0.669384 0.267671 Se\n0.437038 0.830616 0.732329 Se\n0.562962 0.330616 0.732329 Se\n0.562962 0.169384 0.267671 Se\n0.031392 0.637844 0.262691 Se\n0.031392 0.862156 0.737309 Se\n0.968608 0.362156 0.737309 Se\n0.968608 0.137844 0.262691 Se\n0.292182 0.510631 0.243175 Se\n0.292182 0.989369 0.756825 Se\n0.707818 0.489369 0.756825 Se\n0.707818 0.010631 0.243175 Se\n0.770303 0.863962 0.983812 Se\n0.770303 0.636038 0.016188 Se\n0.229697 0.136038 0.016188 Se\n0.229697 0.363962 0.983812 Se\n0.575280 0.773766 0.063304 Se\n0.575280 0.726234 0.936696 Se\n0.424720 0.226234 0.936696 Se\n0.424720 0.273766 0.063304 Se\n0.950290 0.808607 0.097013 Se\n0.950290 0.691393 0.902987 Se\n0.049710 0.191393 0.902987 Se\n0.049710 0.308607 0.097013 Se\n0.691261 0.936443 0.113831 Se\n0.691261 0.563557 0.886169 Se\n0.308739 0.063557 0.886169 Se\n0.308739 0.436443 0.113831 Se\n0.199705 0.729716 0.190259 Br\n0.199705 0.770284 0.809741 Br\n0.800295 0.270284 0.809741 Br\n0.800295 0.229716 0.190259 Br\n0.752620 0.712262 0.161574 Br\n0.752620 0.787738 0.838426 Br\n0.247380 0.287738 0.838426 Br\n0.247380 0.212262 0.161574 Br\n0.843785 0.780559 0.350489 Br\n0.843785 0.719441 0.649511 Br\n0.156215 0.219441 0.649511 Br\n0.156215 0.280559 0.350489 Br\n0.548393 0.837895 0.287794 Br\n0.548393 0.662105 0.712206 Br\n0.451607 0.162105 0.712206 Br\n0.451607 0.337895 0.287794 Br\n0.914261 0.856274 0.245702 Br\n0.914261 0.643726 0.754298 Br\n0.085739 0.143726 0.754298 Br\n0.085739 0.356274 0.245702 Br\n0.795953 0.939070 0.371562 Br\n0.795953 0.560930 0.628438 Br\n0.204047 0.060930 0.628438 Br\n0.204047 0.439070 0.371562 Br\n0.683776 0.661553 0.501624 Br\n0.683776 0.838447 0.498376 Br\n0.316224 0.338447 0.498376 Br\n0.316224 0.161553 0.501624 Br\n0.778659 0.624069 0.365934 Br\n0.778659 0.875931 0.634066 Br\n0.221341 0.375931 0.634066 Br\n0.221341 0.124069 0.365934 Br\n0.562721 0.520916 0.420643 Br\n0.562721 0.979084 0.579357 Br\n0.437279 0.479084 0.579357 Br\n0.437279 0.020916 0.420643 Br\n0.942984 0.545036 0.454239 Br\n0.942984 0.954964 0.545761 Br\n0.057016 0.454964 0.545761 Br\n0.057016 0.045036 0.454239 Br\n0.721279 0.458974 0.275446 Br\n0.721279 0.041026 0.724554 Br\n0.278721 0.541026 0.724554 Br\n0.278721 0.958974 0.275446 Br\n0.617724 0.542045 0.181392 Br\n0.617724 0.957955 0.818608 Br\n0.382276 0.457955 0.818608 Br\n0.382276 0.042045 0.181392 Br\n0.664530 0.378252 0.141096 Br\n0.664530 0.121748 0.858904 Br\n0.335470 0.621748 0.858904 Br\n0.335470 0.878252 0.141096 Br\n0.970524 0.475031 0.177268 Br\n0.970524 0.024969 0.822732 Br\n0.029476 0.524969 0.822732 Br\n0.029476 0.975031 0.177268 Br\n0.164889 0.673484 0.007586 Br\n0.164889 0.826516 0.992414 Br\n0.835111 0.326516 0.992414 Br\n0.835111 0.173484 0.007586 Br\n0.431226 0.620628 0.087029 Br\n0.431226 0.879372 0.912971 Br\n0.568774 0.379372 0.912971 Br\n0.568774 0.120628 0.087029 Br\n0.055820 0.578022 0.093613 Br\n0.055820 0.921978 0.906387 Br\n0.944180 0.421978 0.906387 Br\n0.944180 0.078022 0.093613 Br\n0.269894 0.519196 0.978709 Br\n0.269894 0.980804 0.021291 Br\n0.730106 0.480804 0.021291 Br\n0.730106 0.019196 0.978709 Br\n",
"nsites": 176,
"nelements": 4,
"elements": [
"Al",
"Sb",
"Se",
"Br"
],
"chemical_system": "Al-Br-Sb-Se",
"density": 3.880584647091189,
"density_atomic": 0.027705918612095204,
"volume": 6352.433300051854,
"volume_molar": 21.735936080354307,
"formula_full": "Al16 Sb40 Se48 Br72",
"formula_reduced": "Al2Sb5(Se2Br3)3",
"formula_anonymous": "A2B5C6D9",
"energy": -689.0520045400001,
"energy_per_atom": -3.9150682076136367,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -627.94800454,
"band_gap": 1.81,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4.8e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:39.061000Z",
"spacegroup": 13
},
{
"id": "mp-1205203",
"created_at": "2022-09-04T14:44:26.146210Z",
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"updated_at": "2021-11-28T01:36:39.872000Z",
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},
{
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"updated_at": "2021-11-28T01:37:24.421000Z",
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{
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}