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{
"id": "mp-1044628",
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"structure_string": "Zn6 Ag12 O24\n1.0\n3.196391 -5.536312 0.000000\n3.196391 5.536312 0.000000\n0.000000 0.000000 15.487872\nZn Ag O\n6 12 24\ndirect\n0.333333 0.666667 0.954253 Zn\n0.000000 0.000000 0.623743 Zn\n0.000000 0.000000 0.997997 Zn\n0.666667 0.333333 0.288906 Zn\n0.333333 0.666667 0.710068 Zn\n0.000000 0.000000 0.377176 Zn\n0.835854 0.671708 0.833498 Ag\n0.328292 0.164146 0.833498 Ag\n0.499976 0.999951 0.500137 Ag\n0.835854 0.164146 0.833498 Ag\n0.666667 0.333333 0.666774 Ag\n0.000049 0.500024 0.500137 Ag\n0.165114 0.330229 0.166284 Ag\n0.499976 0.500024 0.500137 Ag\n0.165114 0.834886 0.166284 Ag\n0.333333 0.666667 0.334027 Ag\n0.669771 0.834886 0.166284 Ag\n0.666667 0.333333 0.041935 Ag\n0.686662 0.843331 0.917581 O\n0.000000 0.000000 0.754007 O\n0.156669 0.843331 0.917581 O\n0.156669 0.313338 0.917581 O\n0.505194 0.010388 0.753216 O\n0.341668 0.170834 0.581710 O\n0.505194 0.494806 0.753216 O\n0.666667 0.333333 0.902809 O\n0.829166 0.170834 0.581710 O\n0.666667 0.333333 0.418677 O\n0.989612 0.494806 0.753216 O\n0.829166 0.658332 0.581710 O\n0.171490 0.342981 0.418858 O\n0.015378 0.507689 0.243168 O\n0.171490 0.828510 0.418858 O\n0.333333 0.666667 0.580341 O\n0.333333 0.666667 0.082703 O\n0.492311 0.507689 0.243168 O\n0.657019 0.828510 0.418858 O\n0.492311 0.984622 0.243168 O\n0.854470 0.708939 0.090475 O\n0.000000 0.000000 0.251404 O\n0.854470 0.145530 0.090475 O\n0.291061 0.145530 0.090475 O\n",
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},
{
"id": "mp-1314508",
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"structure_string": "V2 Cr4 O8\n1.0\n4.116464 -0.038829 4.391661\n-0.000379 4.424092 -4.430570\n-4.116710 4.385822 -0.039061\nV Cr O\n2 4 8\ndirect\n0.873678 0.623942 0.626273 V\n0.126493 0.376560 0.373545 V\n0.499783 0.499637 0.999974 Cr\n0.499903 0.000056 0.000020 Cr\n0.499920 0.000004 0.500103 Cr\n0.999915 0.999852 0.000184 Cr\n0.280118 0.245730 0.787606 O\n0.746111 0.208015 0.754533 O\n0.254344 0.216495 0.246051 O\n0.712380 0.246532 0.219789 O\n0.287783 0.753476 0.780022 O\n0.745516 0.783732 0.754145 O\n0.254179 0.791977 0.245631 O\n0.719875 0.753992 0.212124 O\n",
"nsites": 14,
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"elements": [
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"Cr",
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],
"chemical_system": "Cr-O-V",
"density": 4.585945854572501,
"density_atomic": 0.08830189207510579,
"volume": 158.54699906194764,
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"formula_full": "V2 Cr4 O8",
"formula_reduced": "VCr2O4",
"formula_anonymous": "AB2C4",
"energy": -127.60097012,
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"updated_at": "2021-11-28T01:38:30.895000Z",
"spacegroup": 141
},
{
"id": "mp-26692",
"created_at": "2022-09-04T14:48:09.477399Z",
"structure_string": "Li2 Ni1 P2 O8\n1.0\n2.673851 4.107563 0.000000\n-2.673851 4.107563 0.000000\n0.000000 0.032087 6.348742\nLi Ni P O\n2 1 2 8\ndirect\n0.498404 0.498404 0.493255 Li\n0.825675 0.825675 0.736522 Li\n0.498319 0.498319 0.003638 Ni\n0.143184 0.143184 0.761873 P\n0.856766 0.856766 0.235789 P\n0.797428 0.263932 0.763208 O\n0.754230 0.754230 0.441119 O\n0.746909 0.746909 0.035746 O\n0.201158 0.731919 0.237101 O\n0.254534 0.254534 0.958827 O\n0.731919 0.201158 0.237101 O\n0.254133 0.254133 0.564840 O\n0.263932 0.797428 0.763208 O\n",
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],
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"density_atomic": 0.09321895761295614,
"volume": 139.45661196916433,
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"formula_full": "Li2 Ni1 P2 O8",
"formula_reduced": "Li2Ni(PO4)2",
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"spacegroup": 8
},
{
"id": "mp-1049311",
"created_at": "2022-09-04T14:48:09.479971Z",
"structure_string": "Ca2 Ho2 Bi4 O12\n1.0\n5.815830 0.000000 0.000000\n0.000000 6.110106 0.000000\n0.000000 0.000000 8.556957\nCa Ho Bi O\n2 2 4 12\ndirect\n0.497872 0.209485 0.000000 Ca\n0.997872 0.790515 0.500000 Ca\n0.029296 0.683254 0.000000 Ho\n0.529296 0.316746 0.500000 Ho\n0.003912 0.245699 0.749640 Bi\n0.003912 0.245699 0.250360 Bi\n0.503912 0.754301 0.249640 Bi\n0.503912 0.754301 0.750360 Bi\n0.166345 0.178833 0.500000 O\n0.164646 0.919199 0.822804 O\n0.164646 0.919199 0.177196 O\n0.299958 0.455584 0.834040 O\n0.299958 0.455584 0.165960 O\n0.364924 0.661934 0.500000 O\n0.666345 0.821167 0.000000 O\n0.664646 0.080801 0.322804 O\n0.664646 0.080801 0.677196 O\n0.799958 0.544416 0.665960 O\n0.799958 0.544416 0.334040 O\n0.864924 0.338066 0.000000 O\n",
"nsites": 20,
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],
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"density": 7.852489397107229,
"density_atomic": 0.06577338574196058,
"volume": 304.0743573466504,
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"formula_full": "Ca2 Ho2 Bi4 O12",
"formula_reduced": "CaHo(BiO3)2",
"formula_anonymous": "ABC2D6",
"energy": -137.51036917,
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"updated_at": "2021-11-28T01:38:32.462000Z",
"spacegroup": 31
},
{
"id": "mp-27831",
"created_at": "2022-09-04T14:48:09.493420Z",
"structure_string": "Rb2 Zr1 Cl6\n1.0\n0.000000 5.223972 5.223972\n5.223972 0.000000 5.223972\n5.223972 5.223972 0.000000\nRb Zr Cl\n2 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.000000 0.000000 0.000000 Zr\n0.761604 0.761604 0.238396 Cl\n0.761604 0.238396 0.761604 Cl\n0.238396 0.761604 0.238396 Cl\n0.238396 0.238396 0.761604 Cl\n0.238396 0.761604 0.761604 Cl\n0.761604 0.238396 0.238396 Cl\n",
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"elements": [
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"Cl"
],
"chemical_system": "Cl-Rb-Zr",
"density": 2.7656566642775133,
"density_atomic": 0.03156530516217279,
"volume": 285.1231741230056,
"volume_molar": 19.078354316741436,
"formula_full": "Rb2 Zr1 Cl6",
"formula_reduced": "Rb2ZrCl6",
"formula_anonymous": "AB2C6",
"energy": -42.80839822,
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"spacegroup": 225
},
{
"id": "mp-768905",
"created_at": "2022-09-04T14:48:09.495483Z",
"structure_string": "Li24 Mn5 Cr7 O36\n1.0\n5.027612 0.000000 0.000000\n-0.842021 9.733446 0.000000\n-2.418945 -1.815873 12.923879\nLi Mn Cr O\n24 5 7 36\ndirect\n0.168064 0.999497 0.833096 Li\n0.051410 0.000384 0.613152 Li\n0.000652 0.750366 0.250623 Li\n0.336709 0.750280 0.916795 Li\n0.049531 0.498521 0.112012 Li\n0.386041 0.499582 0.779955 Li\n0.167162 0.499727 0.333421 Li\n0.501244 0.499368 0.000351 Li\n0.282935 0.499862 0.553505 Li\n0.333485 0.249972 0.416607 Li\n0.494792 0.001571 0.499154 Li\n0.286781 0.000388 0.053949 Li\n0.617190 0.999981 0.721301 Li\n0.381341 0.000505 0.280169 Li\n0.712300 0.999341 0.946315 Li\n0.670463 0.749602 0.584042 Li\n0.718384 0.499448 0.446116 Li\n0.830948 0.500403 0.666102 Li\n0.614159 0.499930 0.220647 Li\n0.947003 0.501714 0.887703 Li\n0.664156 0.250283 0.082099 Li\n0.836948 0.999571 0.166384 Li\n0.999569 0.249974 0.749902 Li\n0.951878 0.999888 0.386474 Li\n0.108821 0.748535 0.471959 Mn\n0.222624 0.250843 0.194624 Mn\n0.445591 0.250749 0.639196 Mn\n0.554059 0.248807 0.860546 Mn\n0.777027 0.750700 0.805430 Mn\n0.104821 0.249962 0.971170 Cr\n0.228122 0.749641 0.693806 Cr\n0.443322 0.750738 0.141437 Cr\n0.560208 0.751101 0.364182 Cr\n0.772241 0.248443 0.304002 Cr\n0.895235 0.250915 0.528538 Cr\n0.892650 0.749259 0.025863 Cr\n0.998142 0.861505 0.928535 O\n0.066824 0.636806 0.783716 O\n0.994499 0.361099 0.429771 O\n0.146139 0.361642 0.643526 O\n0.265718 0.363056 0.883245 O\n0.328091 0.860957 0.595914 O\n0.073922 0.134992 0.283963 O\n0.193063 0.138141 0.525141 O\n0.405907 0.135018 0.950921 O\n0.152562 0.862480 0.142458 O\n0.259120 0.864623 0.382579 O\n0.481295 0.862269 0.810733 O\n0.331612 0.138264 0.737969 O\n0.180651 0.637705 0.023895 O\n0.401141 0.636646 0.451073 O\n0.521245 0.638942 0.690864 O\n0.338280 0.638857 0.238537 O\n0.662018 0.637187 0.901814 O\n0.334563 0.362495 0.096220 O\n0.668040 0.361090 0.761906 O\n0.472516 0.362407 0.308964 O\n0.593614 0.364675 0.549277 O\n0.806957 0.361798 0.975099 O\n0.664747 0.862707 0.264412 O\n0.523091 0.139216 0.190755 O\n0.733728 0.136298 0.617003 O\n0.854286 0.138659 0.857041 O\n0.601697 0.864648 0.048836 O\n0.810582 0.861104 0.476124 O\n0.929626 0.864140 0.714958 O\n0.671844 0.137968 0.403574 O\n0.731618 0.636454 0.116775 O\n0.861493 0.637698 0.357292 O\n0.995985 0.636505 0.569278 O\n0.932181 0.363405 0.216393 O\n0.005336 0.138693 0.070816 O\n",
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"volume": 632.4428123543645,
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"formula_full": "Li24 Mn5 Cr7 O36",
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"updated_at": "2021-11-28T01:38:29.039000Z",
"spacegroup": 1
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{
"id": "mp-2971",
"created_at": "2022-09-04T14:48:09.525714Z",
"structure_string": "U1 Cr4 C4\n1.0\n-3.976777 3.976777 1.510174\n3.976777 -3.976777 1.510174\n3.976777 3.976777 -1.510174\nU Cr C\n1 4 4\ndirect\n0.000000 0.000000 0.000000 U\n0.820723 0.635278 0.456000 Cr\n0.179277 0.364722 0.544000 Cr\n0.635278 0.179277 0.814555 Cr\n0.364722 0.820723 0.185445 Cr\n0.265030 0.595925 0.860956 C\n0.734970 0.404075 0.139044 C\n0.595925 0.734970 0.330895 C\n0.404075 0.265030 0.669105 C\n",
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"density": 8.587681225496015,
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"volume": 95.53212912837732,
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"formula_full": "U1 Cr4 C4",
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"energy": -88.33585184,
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"spacegroup": 87
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{
"id": "mp-1104205",
"created_at": "2022-09-04T14:48:09.949045Z",
"structure_string": "Ba1 Er1 Fe4 O7\n1.0\n-3.166648 3.166648 4.646953\n3.166648 -3.166648 4.646953\n3.166648 3.166648 -4.646953\nBa Er Fe O\n1 1 4 7\ndirect\n0.250000 0.750000 0.500000 Ba\n0.000000 0.000000 0.000000 Er\n0.139004 0.349978 0.729934 Fe\n0.620044 0.409069 0.270066 Fe\n0.650022 0.379956 0.789026 Fe\n0.590931 0.860996 0.210974 Fe\n0.824933 0.319979 0.099047 O\n0.220932 0.725886 0.900953 O\n0.680021 0.779068 0.504954 O\n0.274114 0.175067 0.495046 O\n0.756017 0.756017 0.000000 O\n0.243983 0.243983 0.000000 O\n0.750000 0.250000 0.500000 O\n",
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"formula_full": "Ba1 Er1 Fe4 O7",
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{
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"structure_string": "La4 Ti4 Al4 Pb4 O24\n1.0\n3.905944 0.000000 0.000000\n0.000000 5.496470 0.000000\n0.000000 0.000000 22.056569\nLa Ti Al Pb O\n4 4 4 4 24\ndirect\n0.000000 0.750000 0.318239 La\n0.000000 0.750000 0.561971 La\n0.000000 0.250000 0.681761 La\n0.000000 0.250000 0.438029 La\n0.500000 0.750000 0.935304 Ti\n0.500000 0.750000 0.192681 Ti\n0.500000 0.250000 0.064696 Ti\n0.500000 0.250000 0.807319 Ti\n0.500000 0.750000 0.439179 Al\n0.500000 0.250000 0.317168 Al\n0.500000 0.250000 0.560821 Al\n0.500000 0.750000 0.682832 Al\n0.000000 0.750000 0.806994 Pb\n0.000000 0.250000 0.938036 Pb\n0.000000 0.750000 0.061964 Pb\n0.000000 0.250000 0.193006 Pb\n0.000000 0.750000 0.937730 O\n0.000000 0.250000 0.062270 O\n0.000000 0.750000 0.437632 O\n0.000000 0.750000 0.680499 O\n0.500000 0.001022 0.872060 O\n0.500000 0.498978 0.872060 O\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n0.500000 0.998978 0.127940 O\n0.500000 0.501022 0.127940 O\n0.500000 0.504226 0.257426 O\n0.500000 0.995774 0.257426 O\n0.500000 0.999242 0.377902 O\n0.500000 0.500758 0.377902 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.500000 0.000758 0.622098 O\n0.500000 0.499242 0.622098 O\n0.500000 0.495774 0.742574 O\n0.500000 0.004226 0.742574 O\n0.000000 0.250000 0.804227 O\n0.000000 0.750000 0.195773 O\n0.000000 0.250000 0.319501 O\n0.000000 0.250000 0.562368 O\n",
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"formula_full": "La4 Ti4 Al4 Pb4 O24",
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