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{
"id": "mp-782657",
"created_at": "2022-09-04T14:45:08.345345Z",
"structure_string": "Mn3 V1 Te2 P6 O24\n1.0\n7.687976 -4.428678 0.000000\n7.687976 4.428678 0.000000\n5.136824 0.000000 7.234031\nMn V Te P O\n3 1 2 6 24\ndirect\n0.160522 0.160522 0.160522 Mn\n0.348901 0.348901 0.348901 Mn\n0.654539 0.654539 0.654539 Mn\n0.854133 0.854133 0.854133 V\n0.017541 0.017541 0.017541 Te\n0.509912 0.509912 0.509912 Te\n0.043567 0.458669 0.748456 P\n0.458669 0.748456 0.043567 P\n0.748456 0.043567 0.458669 P\n0.242988 0.943022 0.553546 P\n0.553546 0.242988 0.943022 P\n0.943022 0.553546 0.242988 P\n0.090418 0.528930 0.300279 O\n0.300279 0.090418 0.528930 O\n0.062812 0.255464 0.916801 O\n0.528930 0.300279 0.090418 O\n0.240570 0.440169 0.604419 O\n0.986510 0.607931 0.826810 O\n0.255464 0.916801 0.062812 O\n0.440169 0.604419 0.240570 O\n0.604419 0.240570 0.440169 O\n0.194643 0.968845 0.399907 O\n0.082040 0.914589 0.745726 O\n0.399907 0.194643 0.968845 O\n0.607931 0.826810 0.986510 O\n0.916801 0.062812 0.255464 O\n0.826810 0.986510 0.607931 O\n0.405268 0.743122 0.579816 O\n0.579816 0.405268 0.743122 O\n0.745726 0.082040 0.914589 O\n0.968845 0.399907 0.194643 O\n0.743122 0.579816 0.405268 O\n0.479156 0.684588 0.905390 O\n0.914589 0.745726 0.082040 O\n0.684588 0.905390 0.479156 O\n0.905390 0.479156 0.684588 O\n",
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{
"id": "mp-1111337",
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"structure_string": "Na2 Al1 Ag1 F6\n1.0\n0.000000 4.193019 4.193019\n4.193019 0.000000 4.193019\n4.193019 4.193019 0.000000\nNa Al Ag F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Ag\n0.783002 0.216998 0.216998 F\n0.216998 0.216998 0.783002 F\n0.216998 0.783002 0.783002 F\n0.216998 0.783002 0.216998 F\n0.783002 0.216998 0.783002 F\n0.783002 0.783002 0.216998 F\n",
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"volume": 147.438358385468,
"volume_molar": 8.878945476206146,
"formula_full": "Na2 Al1 Ag1 F6",
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"formula_anonymous": "ABC2D6",
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},
{
"id": "mp-558883",
"created_at": "2022-09-04T14:45:08.321549Z",
"structure_string": "Y12 Si8 Cl4 O32\n1.0\n6.245471 0.000000 0.000000\n0.000000 6.916911 0.000000\n0.000000 0.000000 17.920191\nY Si Cl O\n12 8 4 32\ndirect\n0.872415 0.985486 0.909764 Y\n0.127585 0.014514 0.409764 Y\n0.627585 0.485486 0.590236 Y\n0.884941 0.293712 0.250000 Y\n0.127585 0.014514 0.090236 Y\n0.627585 0.485486 0.909764 Y\n0.372415 0.514514 0.090236 Y\n0.372415 0.514514 0.409764 Y\n0.384941 0.206288 0.750000 Y\n0.115059 0.706288 0.750000 Y\n0.615059 0.793712 0.250000 Y\n0.872415 0.985486 0.590236 Y\n0.621277 0.023789 0.099832 Si\n0.121277 0.476211 0.900168 Si\n0.378723 0.976211 0.900168 Si\n0.621277 0.023789 0.400168 Si\n0.878723 0.523789 0.400168 Si\n0.378723 0.976211 0.599832 Si\n0.121277 0.476211 0.599832 Si\n0.878723 0.523789 0.099832 Si\n0.736420 0.457801 0.750000 Cl\n0.763580 0.957801 0.750000 Cl\n0.236420 0.042199 0.250000 Cl\n0.263580 0.542199 0.250000 Cl\n0.531574 0.167197 0.618058 O\n0.054556 0.696992 0.094940 O\n0.290203 0.487816 0.969317 O\n0.054556 0.696992 0.405060 O\n0.274851 0.465878 0.676145 O\n0.945444 0.303008 0.905060 O\n0.554556 0.803008 0.594940 O\n0.774851 0.034122 0.176145 O\n0.709797 0.512184 0.030683 O\n0.468426 0.832803 0.118058 O\n0.225149 0.965878 0.823855 O\n0.031574 0.332803 0.381942 O\n0.790203 0.012184 0.030683 O\n0.774851 0.034122 0.323855 O\n0.968426 0.667197 0.881942 O\n0.709797 0.512184 0.469317 O\n0.290203 0.487816 0.530683 O\n0.468426 0.832803 0.381942 O\n0.725149 0.534122 0.176145 O\n0.209797 0.987816 0.530683 O\n0.274851 0.465878 0.823855 O\n0.725149 0.534122 0.323855 O\n0.790203 0.012184 0.469317 O\n0.225149 0.965878 0.676145 O\n0.445444 0.196992 0.094940 O\n0.445444 0.196992 0.405060 O\n0.209797 0.987816 0.969317 O\n0.554556 0.803008 0.905060 O\n0.945444 0.303008 0.594940 O\n0.031574 0.332803 0.118058 O\n0.968426 0.667197 0.618058 O\n0.531574 0.167197 0.881942 O\n",
"nsites": 56,
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"elements": [
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"O"
],
"chemical_system": "Cl-O-Si-Y",
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"density_atomic": 0.07233825181401744,
"volume": 774.14090879576,
"volume_molar": 8.32497414436141,
"formula_full": "Y12 Si8 Cl4 O32",
"formula_reduced": "Y3Si2ClO8",
"formula_anonymous": "AB2C3D8",
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"updated_at": "2021-11-28T01:36:52.289000Z",
"spacegroup": 62
},
{
"id": "mp-28680",
"created_at": "2022-09-04T14:45:08.322779Z",
"structure_string": "K6 Ga6 Br24\n1.0\n7.298633 -11.500469 0.000000\n7.298633 11.500469 0.000000\n-10.822677 0.000000 8.270458\nK Ga Br\n6 6 24\ndirect\n0.882833 0.693371 0.097651 K\n0.097651 0.882833 0.693371 K\n0.693371 0.097651 0.882833 K\n0.193371 0.382833 0.597651 K\n0.597651 0.193371 0.382833 K\n0.382833 0.597651 0.193371 K\n0.872042 0.083896 0.687328 Ga\n0.687328 0.872042 0.083896 Ga\n0.083896 0.687328 0.872042 Ga\n0.583896 0.372042 0.187328 Ga\n0.187328 0.583896 0.372042 Ga\n0.372042 0.187328 0.583896 Ga\n0.963981 0.122006 0.904462 Br\n0.904462 0.963981 0.122006 Br\n0.122006 0.904462 0.963981 Br\n0.622006 0.463981 0.404462 Br\n0.404462 0.622006 0.463981 Br\n0.463981 0.404462 0.622006 Br\n0.076675 0.324498 0.784713 Br\n0.784713 0.076675 0.324498 Br\n0.324498 0.784713 0.076675 Br\n0.824498 0.576675 0.284713 Br\n0.284713 0.824498 0.576675 Br\n0.576675 0.284713 0.824498 Br\n0.638396 0.022151 0.563611 Br\n0.563611 0.638396 0.022151 Br\n0.022151 0.563611 0.638396 Br\n0.522151 0.138396 0.063611 Br\n0.063611 0.522151 0.138396 Br\n0.138396 0.063611 0.522151 Br\n0.803368 0.864429 0.492388 Br\n0.492388 0.803368 0.864429 Br\n0.864429 0.492388 0.803368 Br\n0.364429 0.303368 0.992388 Br\n0.992388 0.364429 0.303368 Br\n0.303368 0.992388 0.364429 Br\n",
"nsites": 36,
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"elements": [
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"spacegroup": 161
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{
"id": "mp-1206807",
"created_at": "2022-09-04T14:45:08.342422Z",
"structure_string": "Yb2 Cu1 Sb3\n1.0\n10.397271 0.000000 0.000000\n0.000000 10.397271 0.000000\n0.000000 0.000000 42.075148\nYb Cu Sb\n2 1 3\ndirect\n0.500000 0.500000 0.242511 Yb\n0.500000 0.500000 0.757489 Yb\n0.500000 0.500000 0.500000 Cu\n0.500000 0.500000 0.690612 Sb\n0.500000 0.500000 0.309388 Sb\n0.500000 0.500000 0.000000 Sb\n",
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{
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"structure_string": "K12 Co2 S8\n1.0\n4.904169 -8.494270 0.000000\n4.904169 8.494270 0.000000\n0.000000 0.000000 7.717331\nK Co S\n12 2 8\ndirect\n0.529345 0.058689 0.366407 K\n0.470655 0.529345 0.866407 K\n0.941311 0.470655 0.366407 K\n0.529345 0.470655 0.366407 K\n0.146618 0.853382 0.542435 K\n0.293235 0.146618 0.042435 K\n0.058689 0.529345 0.866407 K\n0.853382 0.706765 0.042435 K\n0.853382 0.146618 0.042435 K\n0.706765 0.853382 0.542435 K\n0.146618 0.293235 0.542435 K\n0.470655 0.941311 0.866407 K\n0.666667 0.333333 0.752694 Co\n0.333333 0.666667 0.252694 Co\n0.799616 0.200384 0.656110 S\n0.599233 0.799616 0.156110 S\n0.200384 0.400767 0.156110 S\n0.799616 0.599233 0.656110 S\n0.400767 0.200384 0.656110 S\n0.200384 0.799616 0.156110 S\n0.666667 0.333333 0.059550 S\n0.333333 0.666667 0.559550 S\n",
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{
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{
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"structure_string": "Tb8 Ru4 O20\n1.0\n3.889275 0.000000 0.000000\n0.000000 10.303776 0.000000\n0.000000 0.000000 11.340503\nTb Ru O\n8 4 20\ndirect\n0.250000 0.610887 0.237636 Tb\n0.750000 0.389113 0.762364 Tb\n0.750000 0.889113 0.737636 Tb\n0.250000 0.110887 0.262364 Tb\n0.250000 0.632009 0.567202 Tb\n0.750000 0.367991 0.432798 Tb\n0.750000 0.867991 0.067202 Tb\n0.250000 0.132009 0.932798 Tb\n0.250000 0.676566 0.888332 Ru\n0.750000 0.323434 0.111668 Ru\n0.750000 0.823434 0.388332 Ru\n0.250000 0.176566 0.611668 Ru\n0.250000 0.991116 0.094609 O\n0.750000 0.008884 0.905391 O\n0.750000 0.508884 0.594609 O\n0.250000 0.491116 0.405391 O\n0.250000 0.719757 0.053097 O\n0.750000 0.280243 0.946903 O\n0.750000 0.780243 0.553097 O\n0.250000 0.219757 0.446903 O\n0.250000 0.766312 0.733996 O\n0.750000 0.233688 0.266004 O\n0.750000 0.733688 0.233996 O\n0.250000 0.266312 0.766004 O\n0.250000 0.520232 0.798762 O\n0.750000 0.479768 0.201238 O\n0.750000 0.979768 0.298762 O\n0.250000 0.020233 0.701238 O\n0.250000 0.769293 0.391512 O\n0.750000 0.230707 0.608488 O\n0.750000 0.730707 0.891512 O\n0.250000 0.269293 0.108488 O\n",
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"formula_full": "Tb8 Ru4 O20",
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{
"id": "mp-1112155",
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"structure_string": "Cs2 Rb1 Ga1 I6\n1.0\n0.000000 6.320919 6.320919\n6.320919 0.000000 6.320919\n6.320919 6.320919 0.000000\nCs Rb Ga I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Ga\n0.777072 0.222928 0.222928 I\n0.222928 0.222928 0.777072 I\n0.222928 0.777072 0.777072 I\n0.222928 0.777072 0.222928 I\n0.777072 0.222928 0.777072 I\n0.777072 0.777072 0.222928 I\n",
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{
"id": "mp-1172361",
"created_at": "2022-09-04T14:45:08.349319Z",
"structure_string": "Co12 Si12 O48\n1.0\n-5.686327 5.686327 5.686327\n5.686327 -5.686327 5.686327\n5.686327 5.686327 -5.686327\nCo Si O\n12 12 48\ndirect\n0.875000 0.750000 0.625000 Co\n0.875000 0.625000 0.250000 Co\n0.625000 0.875000 0.750000 Co\n0.250000 0.875000 0.625000 Co\n0.750000 0.625000 0.875000 Co\n0.625000 0.250000 0.875000 Co\n0.125000 0.250000 0.375000 Co\n0.125000 0.375000 0.750000 Co\n0.375000 0.125000 0.250000 Co\n0.750000 0.125000 0.375000 Co\n0.250000 0.375000 0.125000 Co\n0.375000 0.750000 0.125000 Co\n0.125000 0.750000 0.875000 Si\n0.750000 0.875000 0.125000 Si\n0.250000 0.625000 0.375000 Si\n0.625000 0.750000 0.375000 Si\n0.875000 0.125000 0.750000 Si\n0.375000 0.250000 0.625000 Si\n0.375000 0.625000 0.750000 Si\n0.250000 0.125000 0.875000 Si\n0.625000 0.375000 0.250000 Si\n0.125000 0.875000 0.250000 Si\n0.750000 0.375000 0.625000 Si\n0.875000 0.250000 0.125000 Si\n0.596177 0.903293 0.368101 O\n0.368101 0.596177 0.903293 O\n0.271924 0.307116 0.903823 O\n0.464808 0.596707 0.192884 O\n0.307116 0.903293 0.035192 O\n0.131899 0.035192 0.228076 O\n0.368101 0.271924 0.464808 O\n0.903293 0.368101 0.596177 O\n0.192884 0.228076 0.596177 O\n0.464808 0.368101 0.271924 O\n0.903293 0.035192 0.307116 O\n0.596707 0.903823 0.131899 O\n0.903823 0.131899 0.596707 O\n0.271924 0.464808 0.368101 O\n0.596177 0.192884 0.228076 O\n0.228076 0.596177 0.192884 O\n0.035192 0.307116 0.903293 O\n0.903823 0.271924 0.307116 O\n0.035192 0.228076 0.131899 O\n0.807116 0.771924 0.403823 O\n0.307116 0.903823 0.271924 O\n0.596707 0.192884 0.464808 O\n0.228076 0.131899 0.035192 O\n0.131899 0.596707 0.903823 O\n0.403823 0.096707 0.631899 O\n0.631899 0.403823 0.096707 O\n0.728076 0.692884 0.096177 O\n0.535192 0.403293 0.807116 O\n0.692884 0.096707 0.964808 O\n0.868101 0.964808 0.771924 O\n0.631899 0.728076 0.535192 O\n0.096707 0.631899 0.403823 O\n0.868101 0.403293 0.096177 O\n0.771924 0.868101 0.964808 O\n0.403293 0.807116 0.535192 O\n0.692884 0.096177 0.728076 O\n0.807116 0.535192 0.403293 O\n0.964808 0.771924 0.868101 O\n0.096177 0.728076 0.692884 O\n0.964808 0.692884 0.096707 O\n0.771924 0.403823 0.807116 O\n0.403823 0.807116 0.771924 O\n0.728076 0.535192 0.631899 O\n0.096177 0.868101 0.403293 O\n0.403293 0.096177 0.868101 O\n0.096707 0.964808 0.692884 O\n0.535192 0.631899 0.728076 O\n0.192884 0.464808 0.596707 O\n",
"nsites": 72,
"nelements": 3,
"elements": [
"Co",
"Si",
"O"
],
"chemical_system": "Co-O-Si",
"density": 4.09165182777009,
"density_atomic": 0.09789871982857742,
"volume": 735.4539479788235,
"volume_molar": 6.151398885036379,
"formula_full": "Co12 Si12 O48",
"formula_reduced": "CoSiO4",
"formula_anonymous": "ABC4",
"energy": -507.0556864,
"energy_per_atom": -7.042440088888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -454.4236864,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 35.9995498,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:45.619000Z",
"spacegroup": 230
},
{
"id": "mp-720669",
"created_at": "2022-09-04T14:45:08.349651Z",
"structure_string": "Li4 Ti4 Mn2 Cr4 P12 O48\n1.0\n8.622354 0.000000 0.000000\n-4.311145 7.491567 0.000000\n-4.251484 -2.512136 14.094894\nLi Ti Mn Cr P O\n4 4 2 4 12 48\ndirect\n0.008669 0.012319 0.001587 Li\n0.489518 0.238789 0.750795 Li\n0.743636 0.570786 0.929435 Li\n0.359464 0.477496 0.625547 Li\n0.858965 0.211777 0.071722 Ti\n0.643854 0.041085 0.680177 Ti\n0.352559 0.969803 0.321133 Ti\n0.151075 0.789952 0.927823 Ti\n0.986960 0.496547 0.493596 Mn\n0.505046 0.749870 0.251243 Mn\n0.642163 0.533637 0.179625 Cr\n0.859442 0.716679 0.570401 Cr\n0.140902 0.284252 0.428182 Cr\n0.356144 0.461415 0.822076 Cr\n0.249593 0.274921 0.229739 P\n0.955792 0.834444 0.374795 P\n0.546268 0.768751 0.021584 P\n0.462011 0.731170 0.479722 P\n0.039645 0.663673 0.125103 P\n0.249758 0.765436 0.725845 P\n0.750279 0.230411 0.271134 P\n0.958329 0.334514 0.875458 P\n0.541439 0.274410 0.522420 P\n0.460932 0.231379 0.980896 P\n0.041644 0.165699 0.625563 P\n0.750636 0.730754 0.769262 P\n0.692546 0.370020 0.254948 O\n0.490708 0.362126 0.061000 O\n0.086817 0.192136 0.133712 O\n0.880246 0.657542 0.152478 O\n0.196201 0.318516 0.310653 O\n0.415164 0.457313 0.221232 O\n0.944801 0.721114 0.455732 O\n0.764006 0.733495 0.292678 O\n0.619280 0.691180 0.495601 O\n0.554756 0.702586 0.118083 O\n0.272148 0.558964 0.479852 O\n0.999296 0.471475 0.098175 O\n0.991759 0.020184 0.403994 O\n0.696684 0.875554 0.749501 O\n0.733345 0.946668 0.031955 O\n0.435036 0.795117 0.382149 O\n0.375816 0.798858 0.995937 O\n0.504029 0.871327 0.561321 O\n0.235951 0.766921 0.205395 O\n0.083495 0.689261 0.630755 O\n0.877570 0.153275 0.653387 O\n0.192265 0.800882 0.810008 O\n0.048184 0.762340 0.037824 O\n0.413725 0.951682 0.720545 O\n0.585797 0.043035 0.279363 O\n0.937236 0.226469 0.958309 O\n0.809141 0.190241 0.190108 O\n0.120061 0.848072 0.344225 O\n0.914559 0.308628 0.368252 O\n0.766482 0.233274 0.792566 O\n0.491739 0.133823 0.437649 O\n0.625180 0.194830 0.002984 O\n0.563220 0.201562 0.616496 O\n0.268009 0.053225 0.966335 O\n0.308233 0.130825 0.250965 O\n0.008663 0.981193 0.597134 O\n0.989772 0.524219 0.903202 O\n0.734672 0.442071 0.527049 O\n0.462696 0.310865 0.887436 O\n0.385454 0.317434 0.510563 O\n0.238870 0.274966 0.704537 O\n0.065090 0.286559 0.545993 O\n0.581948 0.546999 0.776821 O\n0.802515 0.683852 0.688494 O\n0.121069 0.345554 0.849697 O\n0.906076 0.796427 0.868445 O\n0.521867 0.636114 0.943105 O\n0.306105 0.622759 0.739991 O\n",
"nsites": 74,
"nelements": 6,
"elements": [
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"Mn",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-Mn-O-P-Ti",
"density": 3.0581358862752013,
"density_atomic": 0.08127769680484846,
"volume": 910.4588701335551,
"volume_molar": 7.409339827209228,
"formula_full": "Li4 Ti4 Mn2 Cr4 P12 O48",
"formula_reduced": "Li2Ti2MnCr2(PO4)6",
"formula_anonymous": "AB2C2D2E6F24",
"energy": -605.8817671,
"energy_per_atom": -8.187591447297297,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -561.5737671,
"band_gap": 2.3555,
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"is_magnetic": true,
"total_magnetization": 22.0009598,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:55.893000Z",
"spacegroup": 1
},
{
"id": "mp-1233110",
"created_at": "2022-09-04T14:45:08.354624Z",
"structure_string": "Mg1 Mn9 Cd1 O10\n1.0\n-4.834660 2.270791 2.282744\n2.467025 -4.785081 7.173242\n4.950859 2.376670 2.375160\nMg Mn Cd O\n1 9 1 10\ndirect\n0.121413 0.799079 0.987912 Mg\n0.500347 0.388444 0.319224 Mn\n0.978455 0.074913 0.995637 Mn\n0.522588 0.001380 0.447336 Mn\n0.975768 0.524263 0.270401 Mn\n0.027805 0.179036 0.469195 Mn\n0.501259 0.211613 0.906956 Mn\n0.522347 0.599344 0.649450 Mn\n0.027563 0.420083 0.848522 Mn\n0.933990 0.799617 0.452211 Mn\n0.586793 0.801892 0.989599 Cd\n0.776401 0.051120 0.240695 O\n0.709466 0.413617 0.025192 O\n0.710934 0.186245 0.639533 O\n0.775285 0.548917 0.492423 O\n0.245638 0.213826 0.184411 O\n0.245235 0.800142 0.368323 O\n0.779125 0.800391 0.703875 O\n0.218176 0.021607 0.831847 O\n0.244003 0.384924 0.598487 O\n0.216456 0.576423 0.054960 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
"Mg",
"Mn",
"Cd",
"O"
],
"chemical_system": "Cd-Mg-Mn-O",
"density": 4.82686451828833,
"density_atomic": 0.07715696812438705,
"volume": 272.17243640451596,
"volume_molar": 7.805051062000683,
"formula_full": "Mg1 Mn9 Cd1 O10",
"formula_reduced": "MgMn9CdO10",
"formula_anonymous": "ABC9D10",
"energy": -170.1800331,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:47.790000Z",
"spacegroup": 8
}
]
}