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{
"id": "mp-1196674",
"created_at": "2022-09-04T14:48:05.671063Z",
"structure_string": "Cs16 Er8 Si32 O80 F8\n1.0\n9.037261 0.000000 0.000000\n0.000000 12.133986 0.000000\n0.000000 0.000000 22.655088\nCs Er Si O F\n16 8 32 80 8\ndirect\n0.250000 0.557156 0.956134 Cs\n0.250000 0.942844 0.456134 Cs\n0.750000 0.442844 0.043866 Cs\n0.750000 0.057156 0.543866 Cs\n0.250000 0.952950 0.983968 Cs\n0.250000 0.547050 0.483968 Cs\n0.750000 0.047050 0.016032 Cs\n0.750000 0.452950 0.516032 Cs\n0.250000 0.821866 0.771745 Cs\n0.250000 0.678134 0.271745 Cs\n0.750000 0.178134 0.228255 Cs\n0.750000 0.321866 0.728255 Cs\n0.250000 0.377422 0.762741 Cs\n0.250000 0.122578 0.262741 Cs\n0.750000 0.622578 0.237259 Cs\n0.750000 0.877422 0.737259 Cs\n0.500107 0.096853 0.848972 Er\n0.999893 0.403147 0.348972 Er\n0.000107 0.903147 0.151028 Er\n0.499893 0.596853 0.651028 Er\n0.499893 0.903147 0.151028 Er\n0.000107 0.596853 0.651028 Er\n0.999893 0.096853 0.848972 Er\n0.500107 0.403147 0.348972 Er\n0.070341 0.304953 0.611774 Si\n0.429659 0.195047 0.111774 Si\n0.570341 0.695047 0.388226 Si\n0.929659 0.804953 0.888226 Si\n0.929659 0.695047 0.388226 Si\n0.570341 0.804953 0.888226 Si\n0.429659 0.304953 0.611774 Si\n0.070341 0.195047 0.111774 Si\n0.070431 0.089235 0.689910 Si\n0.429569 0.410765 0.189910 Si\n0.570431 0.910765 0.310090 Si\n0.929569 0.589235 0.810090 Si\n0.929569 0.910765 0.310090 Si\n0.570431 0.589235 0.810090 Si\n0.429569 0.089235 0.689910 Si\n0.070431 0.410765 0.189910 Si\n0.073137 0.249213 0.979184 Si\n0.426863 0.250787 0.479184 Si\n0.573137 0.750787 0.020816 Si\n0.926863 0.749213 0.520816 Si\n0.926863 0.750787 0.020816 Si\n0.573137 0.749213 0.520816 Si\n0.426863 0.249213 0.979184 Si\n0.073137 0.250787 0.479184 Si\n0.072102 0.875635 0.617535 Si\n0.427898 0.624365 0.117535 Si\n0.572102 0.124365 0.382465 Si\n0.927898 0.375635 0.882465 Si\n0.927898 0.124365 0.382465 Si\n0.572102 0.375635 0.882465 Si\n0.427898 0.875635 0.617535 Si\n0.072102 0.624365 0.117535 Si\n0.250000 0.318334 0.608542 O\n0.250000 0.181666 0.108542 O\n0.750000 0.681666 0.391458 O\n0.750000 0.818334 0.891458 O\n0.250000 0.077549 0.695336 O\n0.250000 0.422451 0.195336 O\n0.750000 0.922451 0.304664 O\n0.750000 0.577549 0.804664 O\n0.250000 0.276258 0.982386 O\n0.250000 0.223742 0.482386 O\n0.750000 0.723742 0.017614 O\n0.750000 0.776258 0.517614 O\n0.250000 0.886387 0.606264 O\n0.250000 0.613613 0.106264 O\n0.750000 0.113613 0.393736 O\n0.750000 0.386387 0.893736 O\n0.030911 0.211647 0.662498 O\n0.469089 0.288353 0.162498 O\n0.530911 0.788353 0.337502 O\n0.969089 0.711647 0.837502 O\n0.969089 0.788353 0.337502 O\n0.530911 0.711647 0.837502 O\n0.469089 0.211647 0.662498 O\n0.030911 0.288353 0.162498 O\n0.012029 0.252798 0.548199 O\n0.487971 0.247202 0.048199 O\n0.512029 0.747202 0.451801 O\n0.987971 0.752798 0.951801 O\n0.987971 0.747202 0.451801 O\n0.512029 0.752798 0.951801 O\n0.487971 0.252798 0.548199 O\n0.012029 0.247202 0.048199 O\n0.013406 0.998062 0.640144 O\n0.486594 0.501938 0.140144 O\n0.513406 0.001938 0.359856 O\n0.986594 0.498062 0.859856 O\n0.986594 0.001938 0.359856 O\n0.513406 0.498062 0.859856 O\n0.486594 0.998062 0.640144 O\n0.013406 0.501938 0.140144 O\n0.009445 0.918318 0.871638 O\n0.490555 0.581682 0.371638 O\n0.509445 0.081682 0.128362 O\n0.990555 0.418318 0.628362 O\n0.990555 0.081682 0.128362 O\n0.509445 0.418318 0.628362 O\n0.490555 0.918318 0.871638 O\n0.009445 0.581682 0.371638 O\n0.009412 0.572138 0.747876 O\n0.490588 0.927862 0.247876 O\n0.509412 0.427862 0.252124 O\n0.990588 0.072138 0.752124 O\n0.990588 0.427862 0.252124 O\n0.509412 0.072138 0.752124 O\n0.490588 0.572138 0.747876 O\n0.009412 0.927862 0.247876 O\n0.029520 0.139553 0.944360 O\n0.470480 0.360447 0.444360 O\n0.529520 0.860447 0.055640 O\n0.970480 0.639553 0.555640 O\n0.970480 0.860447 0.055640 O\n0.529520 0.639553 0.555640 O\n0.470480 0.139553 0.944360 O\n0.029520 0.360447 0.444360 O\n0.024383 0.779764 0.662044 O\n0.475617 0.720236 0.162044 O\n0.524383 0.220236 0.337956 O\n0.975617 0.279764 0.837956 O\n0.975617 0.220236 0.337956 O\n0.524383 0.279764 0.837956 O\n0.475617 0.779764 0.662044 O\n0.024383 0.720236 0.162044 O\n0.000876 0.861971 0.550245 O\n0.499124 0.638029 0.050245 O\n0.500876 0.138029 0.449755 O\n0.999124 0.361971 0.949755 O\n0.999124 0.138029 0.449755 O\n0.500876 0.361971 0.949755 O\n0.499124 0.861971 0.550245 O\n0.000876 0.638029 0.050245 O\n0.250000 0.586226 0.645147 F\n0.250000 0.913774 0.145147 F\n0.750000 0.413774 0.354853 F\n0.750000 0.086226 0.854853 F\n0.250000 0.101145 0.841821 F\n0.250000 0.398855 0.341821 F\n0.750000 0.898855 0.158179 F\n0.750000 0.601145 0.658179 F\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Cs",
"Er",
"Si",
"O",
"F"
],
"chemical_system": "Cs-Er-F-O-Si",
"density": 3.8735934717445986,
"density_atomic": 0.05796374324354213,
"volume": 2484.3116048417623,
"volume_molar": 10.389495955596242,
"formula_full": "Cs16 Er8 Si32 O80 F8",
"formula_reduced": "Cs2ErSi4O10F",
"formula_anonymous": "ABC2D4E10",
"energy": -1113.5791317,
"energy_per_atom": -7.733188414583334,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -1054.9231317,
"band_gap": 4.809,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0176265,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:26.592000Z",
"spacegroup": 62
},
{
"id": "mp-1113226",
"created_at": "2022-09-04T14:48:08.176805Z",
"structure_string": "Cs2 Ag1 Mo1 F6\n1.0\n6.490178 0.000000 0.000000\n3.245089 5.620659 0.000000\n3.245089 1.873553 5.299208\nCs Ag Mo F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Cs\n0.750000 0.750000 0.750000 Cs\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Mo\n0.227605 0.772395 0.227605 F\n0.772395 0.772395 0.227605 F\n0.772395 0.227605 0.772395 F\n0.772395 0.227605 0.227605 F\n0.227605 0.772395 0.772395 F\n0.227605 0.227605 0.772395 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"Ag",
"Mo",
"F"
],
"chemical_system": "Ag-Cs-F-Mo",
"density": 5.013218747467758,
"density_atomic": 0.05173032272188413,
"volume": 193.31021872340986,
"volume_molar": 11.641413474987617,
"formula_full": "Cs2 Ag1 Mo1 F6",
"formula_reduced": "Cs2AgMoF6",
"formula_anonymous": "ABC2D6",
"energy": -53.01386423,
"energy_per_atom": -5.301386423,
"energy_above_hull": null,
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"energy_uncorrected": -47.03986423,
"band_gap": 2.7943,
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"is_magnetic": true,
"total_magnetization": 2.9998053,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:25.837000Z",
"spacegroup": 225
},
{
"id": "mp-1101036",
"created_at": "2022-09-04T14:48:08.142689Z",
"structure_string": "Tl90 Sb10 Te60\n1.0\n7.793327 -0.032717 -4.432237\n-2.490477 7.385100 -4.432370\n1.218186 1.687365 92.629826\nTl Sb Te\n90 10 60\ndirect\n0.007142 0.513110 0.931508 Tl\n0.196771 0.991777 0.968397 Tl\n0.487373 0.692369 0.968429 Tl\n0.307871 0.801916 0.931493 Tl\n0.009481 0.511326 0.831416 Tl\n0.199015 0.992354 0.868643 Tl\n0.692434 0.196859 0.968424 Tl\n0.513012 0.307906 0.931496 Tl\n0.502239 0.502234 0.900436 Tl\n0.487502 0.694197 0.868655 Tl\n0.304653 0.802836 0.831410 Tl\n0.802005 0.007092 0.931508 Tl\n0.991815 0.487188 0.968405 Tl\n0.008417 0.512183 0.731470 Tl\n0.196784 0.990830 0.768501 Tl\n0.694212 0.199062 0.868655 Tl\n0.511244 0.304675 0.831414 Tl\n0.498455 0.498445 0.799688 Tl\n0.488330 0.694221 0.768505 Tl\n0.306155 0.802506 0.731458 Tl\n0.802830 0.009472 0.831416 Tl\n0.992293 0.487378 0.868642 Tl\n0.008902 0.511838 0.631454 Tl\n0.197672 0.991468 0.668570 Tl\n0.694236 0.196772 0.768508 Tl\n0.512068 0.306185 0.731459 Tl\n0.500730 0.500731 0.700156 Tl\n0.488099 0.694227 0.668569 Tl\n0.305520 0.802666 0.631435 Tl\n0.802538 0.008385 0.731469 Tl\n0.990800 0.488238 0.768501 Tl\n0.008844 0.511953 0.531474 Tl\n0.197291 0.991296 0.568534 Tl\n0.694268 0.197695 0.668577 Tl\n0.511691 0.305571 0.631441 Tl\n0.499553 0.499557 0.599917 Tl\n0.488156 0.694097 0.568537 Tl\n0.305843 0.802690 0.531454 Tl\n0.802683 0.008792 0.631447 Tl\n0.991365 0.488036 0.668567 Tl\n0.008635 0.511964 0.431433 Tl\n0.197317 0.991208 0.468553 Tl\n0.694158 0.197310 0.568546 Tl\n0.511844 0.305903 0.531463 Tl\n0.500447 0.500443 0.500083 Tl\n0.488309 0.694429 0.468559 Tl\n0.305732 0.802305 0.431423 Tl\n0.802709 0.008704 0.531466 Tl\n0.991156 0.488047 0.568526 Tl\n0.009200 0.511762 0.331499 Tl\n0.197462 0.991615 0.368531 Tl\n0.694480 0.197334 0.468565 Tl\n0.511901 0.305773 0.431431 Tl\n0.499270 0.499269 0.399844 Tl\n0.487932 0.693815 0.368541 Tl\n0.305764 0.803228 0.331492 Tl\n0.802328 0.008532 0.431430 Tl\n0.991098 0.488162 0.468546 Tl\n0.007707 0.512622 0.231358 Tl\n0.197170 0.990528 0.268584 Tl\n0.693845 0.197493 0.368542 Tl\n0.511670 0.305780 0.331495 Tl\n0.501545 0.501555 0.300312 Tl\n0.488756 0.695325 0.268586 Tl\n0.305788 0.800938 0.231345 Tl\n0.803216 0.009170 0.331499 Tl\n0.991583 0.487817 0.368530 Tl\n0.008185 0.512812 0.131595 Tl\n0.197995 0.992908 0.168492 Tl\n0.695347 0.197164 0.268591 Tl\n0.512498 0.305803 0.231345 Tl\n0.003468 0.003484 0.100691 Tl\n0.497761 0.497766 0.199564 Tl\n0.486988 0.692094 0.168504 Tl\n0.307566 0.803141 0.131576 Tl\n0.800985 0.007646 0.231357 Tl\n0.990518 0.488674 0.268584 Tl\n0.007811 0.513547 0.031314 Tl\n0.200275 0.992125 0.068674 Tl\n0.692129 0.198084 0.168507 Tl\n0.512627 0.307631 0.131571 Tl\n0.996532 0.996516 0.999309 Tl\n0.486706 0.694854 0.068718 Tl\n0.305129 0.799584 0.031291 Tl\n0.803229 0.008223 0.131603 Tl\n0.992858 0.486890 0.168492 Tl\n0.694871 0.200416 0.068709 Tl\n0.513295 0.305146 0.031282 Tl\n0.799725 0.007875 0.031326 Tl\n0.992189 0.486453 0.068686 Tl\n0.995613 0.995623 0.899108 Sb\n0.508551 0.508590 0.001727 Sb\n0.002291 0.002288 0.800454 Sb\n0.998765 0.998782 0.699752 Sb\n0.000700 0.000701 0.600139 Sb\n0.001235 0.001218 0.400248 Sb\n0.997709 0.997712 0.299546 Sb\n0.999300 0.999298 0.499861 Sb\n0.004387 0.004377 0.200892 Sb\n0.491449 0.491410 0.098273 Sb\n0.246394 0.246287 0.949285 Te\n0.148568 0.318858 0.899905 Te\n0.318831 0.850599 0.899912 Te\n0.230693 0.230599 0.846116 Te\n0.752292 0.752342 0.950443 Te\n0.149200 0.320173 0.800043 Te\n0.680107 0.148508 0.899884 Te\n0.320302 0.851284 0.800055 Te\n0.850533 0.680234 0.899899 Te\n0.236331 0.236156 0.747231 Te\n0.770342 0.770408 0.854083 Te\n0.148666 0.319461 0.699985 Te\n0.680093 0.149155 0.800026 Te\n0.319574 0.851131 0.699997 Te\n0.851250 0.680235 0.800038 Te\n0.233396 0.233231 0.646649 Te\n0.763078 0.763283 0.752655 Te\n0.148894 0.319830 0.600011 Te\n0.680287 0.148648 0.699970 Te\n0.319827 0.851182 0.600011 Te\n0.851021 0.680323 0.699977 Te\n0.235157 0.235069 0.547015 Te\n0.766871 0.766998 0.653392 Te\n0.148862 0.319751 0.499995 Te\n0.680294 0.148906 0.600008 Te\n0.319706 0.851094 0.499992 Te\n0.851139 0.680249 0.600005 Te\n0.233129 0.233002 0.446608 Te\n0.764843 0.764931 0.552985 Te\n0.148979 0.319677 0.400023 Te\n0.680173 0.148818 0.499989 Te\n0.319713 0.851352 0.400030 Te\n0.851106 0.680170 0.499989 Te\n0.236922 0.236717 0.347345 Te\n0.766604 0.766769 0.453351 Te\n0.148750 0.319765 0.299962 Te\n0.680426 0.148869 0.400003 Te\n0.319907 0.850845 0.299974 Te\n0.851334 0.680539 0.400015 Te\n0.229659 0.229592 0.245917 Te\n0.763669 0.763844 0.352769 Te\n0.149467 0.319766 0.200101 Te\n0.679698 0.148716 0.299945 Te\n0.319893 0.851492 0.200116 Te\n0.850800 0.679827 0.299957 Te\n0.247708 0.247658 0.149557 Te\n0.769307 0.769401 0.253884 Te\n0.178619 0.349081 0.099686 Te\n0.681169 0.149401 0.200088 Te\n0.349477 0.818513 0.099749 Te\n0.851432 0.681141 0.200095 Te\n0.273697 0.273632 0.054752 Te\n0.753606 0.753713 0.150715 Te\n0.181282 0.351793 0.000222 Te\n0.647975 0.178753 0.099720 Te\n0.352025 0.821247 0.000280 Te\n0.818718 0.648207 0.099778 Te\n0.726302 0.726368 0.045248 Te\n0.650523 0.181487 0.000251 Te\n0.821381 0.650919 0.000314 Te\n",
"nsites": 160,
"nelements": 3,
"elements": [
"Tl",
"Sb",
"Te"
],
"chemical_system": "Sb-Te-Tl",
"density": 8.322443048216527,
"density_atomic": 0.029408094607123295,
"volume": 5440.6789061826685,
"volume_molar": 20.477833876871788,
"formula_full": "Tl90 Sb10 Te60",
"formula_reduced": "Tl9SbTe6",
"formula_anonymous": "AB6C9",
"energy": -513.34548332,
"energy_per_atom": -3.20840927075,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -488.02548332,
"band_gap": 0.5497999999999994,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0043983,
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"updated_at": "2021-11-28T01:38:25.561000Z",
"spacegroup": 85
},
{
"id": "mp-18483",
"created_at": "2022-09-04T14:48:06.727670Z",
"structure_string": "Rb12 Si4 O14\n1.0\n9.317899 0.000000 0.000000\n0.000000 6.858147 0.000000\n0.000000 6.677440 9.385186\nRb Si O\n12 4 14\ndirect\n0.352882 0.522974 0.591363 Rb\n0.147118 0.522974 0.091363 Rb\n0.647118 0.477026 0.408637 Rb\n0.972850 0.708329 0.543582 Rb\n0.472850 0.291671 0.956418 Rb\n0.027150 0.291671 0.456418 Rb\n0.527150 0.708329 0.043582 Rb\n0.278871 0.892443 0.724843 Rb\n0.778871 0.107557 0.775157 Rb\n0.721129 0.107557 0.275157 Rb\n0.221129 0.892443 0.224843 Rb\n0.852882 0.477026 0.908637 Rb\n0.632034 0.832846 0.621785 Si\n0.867966 0.832846 0.121785 Si\n0.367966 0.167154 0.378215 Si\n0.132034 0.167154 0.878215 Si\n0.276616 0.996031 0.935607 O\n0.000000 0.000000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.921303 0.766177 0.277348 O\n0.776616 0.003969 0.564393 O\n0.723384 0.003969 0.064393 O\n0.223384 0.996031 0.435607 O\n0.656169 0.591815 0.623998 O\n0.156169 0.408185 0.876002 O\n0.343831 0.408185 0.376002 O\n0.843831 0.591815 0.123998 O\n0.578697 0.766177 0.777348 O\n0.078697 0.233823 0.722652 O\n0.421303 0.233823 0.222652 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Rb",
"Si",
"O"
],
"chemical_system": "O-Rb-Si",
"density": 3.770871178415472,
"density_atomic": 0.05002113965671949,
"volume": 599.7464313264604,
"volume_molar": 12.039191432518727,
"formula_full": "Rb12 Si4 O14",
"formula_reduced": "Rb6Si2O7",
"formula_anonymous": "A2B6C7",
"energy": -175.53639189999998,
"energy_per_atom": -5.851213063333333,
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"energy_uncorrected": -165.9183919,
"band_gap": 3.139,
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"updated_at": "2021-11-28T01:38:29.981000Z",
"spacegroup": 14
},
{
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"structure_string": "Li4 Mn8 O4 F20\n1.0\n3.281030 3.289792 0.000000\n-3.281030 3.289792 0.000000\n0.000000 0.790083 18.913183\nLi Mn O F\n4 8 4 20\ndirect\n0.993519 0.008061 0.997288 Li\n0.008061 0.993519 0.497288 Li\n0.497854 0.487789 0.247467 Li\n0.487789 0.497854 0.747467 Li\n0.016758 0.975049 0.164858 Mn\n0.986665 0.980022 0.335846 Mn\n0.975049 0.016758 0.664858 Mn\n0.980022 0.986665 0.835846 Mn\n0.483757 0.520099 0.086116 Mn\n0.522515 0.513398 0.415564 Mn\n0.513398 0.522515 0.915564 Mn\n0.520099 0.483757 0.586116 Mn\n0.802703 0.796567 0.412219 O\n0.796567 0.802703 0.912219 O\n0.690419 0.297483 0.661895 O\n0.297483 0.690419 0.161895 O\n0.795576 0.800179 0.082214 F\n0.800179 0.795576 0.582214 F\n0.811309 0.784973 0.247174 F\n0.784973 0.811309 0.747174 F\n0.686206 0.324755 0.008258 F\n0.710980 0.302083 0.496846 F\n0.718571 0.272524 0.165778 F\n0.700299 0.305646 0.835973 F\n0.707253 0.292905 0.332639 F\n0.292905 0.707253 0.832639 F\n0.305646 0.700299 0.335973 F\n0.272524 0.718571 0.665778 F\n0.302083 0.710980 0.996846 F\n0.324755 0.686206 0.508258 F\n0.192114 0.176845 0.257188 F\n0.176845 0.192114 0.757188 F\n0.225893 0.216304 0.416793 F\n0.216304 0.225893 0.916793 F\n0.199810 0.203122 0.585883 F\n0.203122 0.199810 0.085883 F\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.70600296785253,
"density_atomic": 0.08817170498185219,
"volume": 408.2942482218037,
"volume_molar": 6.830015095250226,
"formula_full": "Li4 Mn8 O4 F20",
"formula_reduced": "LiMn2OF5",
"formula_anonymous": "ABC2D5",
"energy": -236.51584466,
"energy_per_atom": -6.5698845738888885,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -211.18384466,
"band_gap": 0.5221,
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"is_magnetic": true,
"total_magnetization": 32.0000109,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.475000Z",
"spacegroup": 9
},
{
"id": "mp-759554",
"created_at": "2022-09-04T14:48:20.619596Z",
"structure_string": "V12 O8 F20\n1.0\n4.921944 0.000000 0.000000\n0.000000 5.113297 0.000000\n0.000000 0.000000 16.815323\nV O F\n12 8 20\ndirect\n0.448527 0.059348 0.750000 V\n0.048723 0.122750 0.597539 V\n0.048723 0.122750 0.902461 V\n0.548723 0.377250 0.097539 V\n0.548723 0.377250 0.402461 V\n0.948527 0.440652 0.250000 V\n0.051473 0.559348 0.750000 V\n0.451277 0.622750 0.902461 V\n0.451277 0.622750 0.597539 V\n0.951277 0.877250 0.097539 V\n0.951277 0.877250 0.402461 V\n0.551473 0.940652 0.250000 V\n0.786141 0.160381 0.172968 O\n0.786141 0.160381 0.327032 O\n0.286141 0.339619 0.827032 O\n0.286141 0.339619 0.672968 O\n0.713859 0.660381 0.327032 O\n0.713859 0.660381 0.172968 O\n0.213859 0.839619 0.672968 O\n0.213859 0.839619 0.827032 O\n0.316712 0.050138 0.113523 F\n0.316712 0.050138 0.386477 F\n0.824853 0.170597 0.025736 F\n0.824853 0.170597 0.474264 F\n0.820430 0.222872 0.750000 F\n0.320430 0.277128 0.250000 F\n0.324853 0.329403 0.525736 F\n0.324853 0.329403 0.974264 F\n0.816712 0.449862 0.613523 F\n0.816712 0.449862 0.886477 F\n0.183288 0.550138 0.386477 F\n0.183288 0.550138 0.113523 F\n0.675147 0.670597 0.025736 F\n0.675147 0.670597 0.474264 F\n0.679570 0.722872 0.750000 F\n0.179570 0.777128 0.250000 F\n0.175147 0.829403 0.974264 F\n0.175147 0.829403 0.525736 F\n0.683288 0.949862 0.886477 F\n0.683288 0.949862 0.613523 F\n",
"nsites": 40,
"nelements": 3,
"elements": [
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"O",
"F"
],
"chemical_system": "F-O-V",
"density": 4.391750608287662,
"density_atomic": 0.0945185586448159,
"volume": 423.197312501484,
"volume_molar": 6.371384462844111,
"formula_full": "V12 O8 F20",
"formula_reduced": "V3O2F5",
"formula_anonymous": "A2B3C5",
"energy": -303.08076475,
"energy_per_atom": -7.57701911875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -267.94476475,
"band_gap": 1.2925999999999995,
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"is_magnetic": true,
"total_magnetization": 24.0000146,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:35.626000Z",
"spacegroup": 62
}
]
}