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{
"id": "mp-1212640",
"created_at": "2022-09-04T14:43:10.186707Z",
"structure_string": "Gd6 In6 O18\n1.0\n3.209744 -5.559439 0.000000\n3.209744 5.559439 0.000000\n0.000000 0.000000 12.454645\nGd In O\n6 6 18\ndirect\n0.666667 0.333333 0.961672 Gd\n0.333333 0.666667 0.461672 Gd\n0.666667 0.333333 0.461672 Gd\n0.333333 0.666667 0.961672 Gd\n0.000000 0.000000 0.997026 Gd\n0.000000 0.000000 0.497026 Gd\n0.666510 0.666510 0.726703 In\n0.000000 0.333490 0.726703 In\n0.333490 0.333490 0.226703 In\n0.000000 0.666510 0.226703 In\n0.333490 0.000000 0.726703 In\n0.666510 0.000000 0.226703 In\n0.692131 0.692131 0.897143 O\n0.000000 0.307869 0.897143 O\n0.307869 0.307869 0.397143 O\n0.000000 0.692131 0.397143 O\n0.307869 0.000000 0.897143 O\n0.692131 0.000000 0.397143 O\n0.640560 0.640560 0.557587 O\n0.000000 0.359440 0.557587 O\n0.359440 0.359440 0.057587 O\n0.000000 0.640560 0.057587 O\n0.359440 0.000000 0.557587 O\n0.640560 0.000000 0.057587 O\n0.000000 0.000000 0.696925 O\n0.000000 0.000000 0.196925 O\n0.666667 0.333333 0.752149 O\n0.333333 0.666667 0.252149 O\n0.666667 0.333333 0.252149 O\n0.333333 0.666667 0.752149 O\n",
"nsites": 30,
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"elements": [
"Gd",
"In",
"O"
],
"chemical_system": "Gd-In-O",
"density": 7.174265548740584,
"density_atomic": 0.0674929702028283,
"volume": 444.49073599583335,
"volume_molar": 8.922619262276356,
"formula_full": "Gd6 In6 O18",
"formula_reduced": "GdInO3",
"formula_anonymous": "ABC3",
"energy": -278.51626862,
"energy_per_atom": -9.283875620666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -266.15026862,
"band_gap": 1.7714000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 14.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:04.130000Z",
"spacegroup": 185
},
{
"id": "mp-1176632",
"created_at": "2022-09-04T14:42:57.096025Z",
"structure_string": "Li4 Mn4 F12\n1.0\n5.382932 0.000000 0.000000\n0.000000 5.465607 0.000000\n0.000000 0.000000 7.962184\nLi Mn F\n4 4 12\ndirect\n0.014491 0.020817 0.250000 Li\n0.514491 0.479183 0.750000 Li\n0.485509 0.520817 0.250000 Li\n0.985509 0.979183 0.750000 Li\n0.500000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.641619 0.106938 0.750000 F\n0.159016 0.163726 0.923178 F\n0.159016 0.163726 0.576822 F\n0.659016 0.336274 0.076822 F\n0.659016 0.336274 0.423178 F\n0.141619 0.393062 0.250000 F\n0.858381 0.606938 0.750000 F\n0.340984 0.663726 0.923178 F\n0.340984 0.663726 0.576822 F\n0.840984 0.836274 0.076822 F\n0.840984 0.836274 0.423178 F\n0.358381 0.893062 0.250000 F\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Li",
"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 3.3706013579891994,
"density_atomic": 0.08537692160078851,
"volume": 234.25534236895334,
"volume_molar": 7.053593227639145,
"formula_full": "Li4 Mn4 F12",
"formula_reduced": "LiMnF3",
"formula_anonymous": "ABC3",
"energy": -127.2910757,
"energy_per_atom": -6.364553785,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -115.0750757,
"band_gap": 3.047,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 20.0028118,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:02.302000Z",
"spacegroup": 62
},
{
"id": "mp-1038610",
"created_at": "2022-09-04T14:42:58.683115Z",
"structure_string": "Ba1 Mg30 C1 O32\n1.0\n8.649610 0.000000 0.000000\n0.000000 8.649610 0.000000\n0.000000 0.000000 8.614825\nBa Mg C O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.256356 0.000000 0.258821 Mg\n0.256356 0.000000 0.741179 Mg\n0.743644 0.000000 0.258821 Mg\n0.743644 0.000000 0.741179 Mg\n0.250228 0.500000 0.250866 Mg\n0.250228 0.500000 0.749134 Mg\n0.749772 0.500000 0.250866 Mg\n0.749772 0.500000 0.749134 Mg\n0.000000 0.256356 0.258821 Mg\n0.000000 0.256356 0.741179 Mg\n0.500000 0.250228 0.250866 Mg\n0.500000 0.250228 0.749134 Mg\n0.000000 0.743644 0.258821 Mg\n0.000000 0.743644 0.741179 Mg\n0.500000 0.749772 0.250866 Mg\n0.500000 0.749772 0.749134 Mg\n0.257207 0.257207 0.000000 Mg\n0.248101 0.248101 0.500000 Mg\n0.742793 0.257207 0.000000 Mg\n0.751899 0.248101 0.500000 Mg\n0.257207 0.742793 0.000000 Mg\n0.248101 0.751899 0.500000 Mg\n0.742793 0.742793 0.000000 Mg\n0.751899 0.751899 0.500000 Mg\n0.000000 0.000000 0.500000 C\n0.000000 0.278422 0.000000 O\n0.000000 0.257659 0.500000 O\n0.500000 0.255482 0.000000 O\n0.500000 0.250699 0.500000 O\n0.000000 0.721578 0.000000 O\n0.000000 0.742341 0.500000 O\n0.500000 0.744518 0.000000 O\n0.500000 0.749301 0.500000 O\n0.248594 0.248594 0.249526 O\n0.248594 0.248594 0.750474 O\n0.751406 0.248594 0.249526 O\n0.751406 0.248594 0.750474 O\n0.248594 0.751406 0.249526 O\n0.248594 0.751406 0.750474 O\n0.751406 0.751406 0.249526 O\n0.751406 0.751406 0.750474 O\n0.000000 0.000000 0.280284 O\n0.000000 0.000000 0.719716 O\n0.500000 0.000000 0.255856 O\n0.500000 0.000000 0.744144 O\n0.000000 0.500000 0.255856 O\n0.000000 0.500000 0.744144 O\n0.500000 0.500000 0.251231 O\n0.500000 0.500000 0.748769 O\n0.278422 0.000000 0.000000 O\n0.257659 0.000000 0.500000 O\n0.721578 0.000000 0.000000 O\n0.742341 0.000000 0.500000 O\n0.255482 0.500000 0.000000 O\n0.250699 0.500000 0.500000 O\n0.744518 0.500000 0.000000 O\n0.749301 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Ba",
"Mg",
"C",
"O"
],
"chemical_system": "Ba-C-Mg-O",
"density": 3.58237248222324,
"density_atomic": 0.09929799103035242,
"volume": 644.5246206485398,
"volume_molar": 6.0647156075486075,
"formula_full": "Ba1 Mg30 C1 O32",
"formula_reduced": "BaMg30CO32",
"formula_anonymous": "ABC30D32",
"energy": -397.09317794,
"energy_per_atom": -6.2045809053125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -375.10917794,
"band_gap": 1.8598,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0022089,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:59.575000Z",
"spacegroup": 123
},
{
"id": "mp-1250639",
"created_at": "2022-09-04T14:42:58.691153Z",
"structure_string": "Si120 O240\n1.0\n13.976339 -0.000087 0.000246\n-6.988454 12.104027 -0.000135\n-0.000140 0.000103 41.252553\nSi O\n120 240\ndirect\n0.721352 0.050745 0.068736 Si\n0.388427 0.385016 0.402037 Si\n0.055115 0.718315 0.735408 Si\n0.923183 0.658579 0.068784 Si\n0.589286 0.991923 0.402052 Si\n0.255991 0.325314 0.735410 Si\n0.315405 0.252548 0.068824 Si\n0.982397 0.585872 0.402040 Si\n0.649009 0.919188 0.735406 Si\n0.945345 0.269799 0.067327 Si\n0.612756 0.603992 0.400711 Si\n0.279389 0.937336 0.734016 Si\n0.310530 0.028430 0.067292 Si\n0.977070 0.361532 0.400708 Si\n0.643777 0.694910 0.734012 Si\n0.703878 0.663403 0.067319 Si\n0.370328 0.997333 0.400731 Si\n0.036979 0.330609 0.734023 Si\n0.251773 0.923932 0.928591 Si\n0.918289 0.256806 0.262021 Si\n0.585002 0.590351 0.595325 Si\n0.050365 0.316343 0.928633 Si\n0.717497 0.649952 0.262030 Si\n0.383990 0.983237 0.595336 Si\n0.657966 0.722512 0.928629 Si\n0.324305 0.056008 0.262050 Si\n0.991061 0.389320 0.595340 Si\n0.027666 0.704709 0.930111 Si\n0.693934 0.037814 0.263368 Si\n0.360742 0.371291 0.596726 Si\n0.662787 0.946586 0.930078 Si\n0.329690 0.280360 0.263344 Si\n0.996279 0.613604 0.596723 Si\n0.269586 0.311430 0.930142 Si\n0.936430 0.644529 0.263356 Si\n0.603042 0.978003 0.596720 Si\n0.119254 0.245738 0.107262 Si\n0.786476 0.579268 0.440566 Si\n0.453027 0.912590 0.773896 Si\n0.728167 0.861583 0.107212 Si\n0.395078 0.195787 0.440577 Si\n0.061753 0.528978 0.773900 Si\n0.112227 0.854849 0.107231 Si\n0.778589 0.187856 0.440563 Si\n0.445356 0.521314 0.773888 Si\n0.854127 0.729356 0.890172 Si\n0.520208 0.062619 0.223544 Si\n0.187077 0.396010 0.556848 Si\n0.244961 0.113311 0.890166 Si\n0.911650 0.446093 0.223494 Si\n0.578315 0.779646 0.556830 Si\n0.861021 0.120196 0.890163 Si\n0.528173 0.454073 0.223496 Si\n0.194679 0.787250 0.556847 Si\n0.186464 0.389673 0.170461 Si\n0.853315 0.723041 0.503766 Si\n0.519789 0.056366 0.837088 Si\n0.584657 0.785342 0.170474 Si\n0.251358 0.118887 0.503776 Si\n0.918073 0.452061 0.837101 Si\n0.188865 0.787927 0.170465 Si\n0.855455 0.121039 0.503770 Si\n0.522291 0.454599 0.837100 Si\n0.787066 0.585624 0.826951 Si\n0.453430 0.918856 0.160373 Si\n0.120142 0.252272 0.493635 Si\n0.388677 0.190023 0.826942 Si\n0.055365 0.523097 0.160301 Si\n0.722035 0.856435 0.493621 Si\n0.784385 0.187302 0.826945 Si\n0.451278 0.520806 0.160275 Si\n0.117931 0.854199 0.493626 Si\n0.106464 0.228293 0.230855 Si\n0.773184 0.561714 0.564190 Si\n0.439855 0.895028 0.897504 Si\n0.746024 0.866653 0.230882 Si\n0.412662 0.200061 0.564203 Si\n0.079296 0.533367 0.897546 Si\n0.107576 0.867837 0.230910 Si\n0.774287 0.201144 0.564204 Si\n0.440919 0.534412 0.897565 Si\n0.866944 0.746918 0.766532 Si\n0.533459 0.079963 0.099896 Si\n0.200276 0.413574 0.433206 Si\n0.227380 0.108535 0.766522 Si\n0.894073 0.441501 0.099876 Si\n0.560746 0.775202 0.433201 Si\n0.865785 0.107394 0.766524 Si\n0.532501 0.440633 0.099866 Si\n0.199117 0.774081 0.433197 Si\n0.208459 0.980262 0.998234 Si\n0.874714 0.312896 0.331634 Si\n0.541482 0.646445 0.664944 Si\n0.993926 0.216447 0.998227 Si\n0.661398 0.550311 0.331637 Si\n0.327867 0.883561 0.664943 Si\n0.757715 0.765958 0.998278 Si\n0.424057 0.099687 0.331646 Si\n0.090789 0.432900 0.664946 Si\n0.979446 0.758560 0.999182 Si\n0.645360 0.091587 0.332449 Si\n0.312204 0.425046 0.665798 Si\n0.764992 0.994930 0.999110 Si\n0.432018 0.329012 0.332428 Si\n0.098604 0.662149 0.665786 Si\n0.215688 0.209233 0.999189 Si\n0.882685 0.542223 0.332441 Si\n0.549267 0.875675 0.665794 Si\n0.986666 0.987582 0.198832 Si\n0.653389 0.320975 0.532163 Si\n0.320020 0.654254 0.865469 Si\n0.986699 0.987612 0.798571 Si\n0.653312 0.320776 0.131961 Si\n0.320025 0.654285 0.465239 Si\n0.986497 0.987375 0.120469 Si\n0.653384 0.320950 0.453803 Si\n0.320029 0.654251 0.787117 Si\n0.986705 0.987612 0.876931 Si\n0.653321 0.320863 0.210309 Si\n0.320019 0.654305 0.543596 Si\n0.689454 0.940221 0.089463 O\n0.356720 0.274710 0.422858 O\n0.023447 0.608109 0.756280 O\n0.032998 0.737030 0.089821 O\n0.699605 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