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{
"id": "mp-631429",
"created_at": "2022-09-04T14:46:57.743683Z",
"structure_string": "Zr1 Cr1 Fe1\n1.0\n0.000000 2.927601 2.927601\n2.927601 0.000000 2.927601\n2.927601 2.927601 0.000000\nZr Cr Fe\n1 1 1\ndirect\n0.500000 0.500000 0.500000 Zr\n0.750000 0.750000 0.750000 Cr\n0.000000 0.000000 0.000000 Fe\n",
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{
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"structure_string": "K8 Li8 Ni4 O16\n1.0\n9.045524 0.000000 0.000000\n0.000000 5.465139 0.000000\n0.000000 4.165389 10.260238\nK Li Ni O\n8 8 4 16\ndirect\n0.500333 0.698239 0.643693 K\n0.248058 0.220079 0.137442 K\n0.000333 0.301761 0.856307 K\n0.748058 0.779921 0.362558 K\n0.251942 0.220079 0.637442 K\n0.999667 0.698239 0.143693 K\n0.751942 0.779921 0.862558 K\n0.499667 0.301761 0.356307 K\n0.246619 0.614678 0.811067 Li\n0.986983 0.654384 0.567314 Li\n0.486983 0.345616 0.932686 Li\n0.746619 0.385322 0.688933 Li\n0.253381 0.614678 0.311067 Li\n0.513017 0.654384 0.067314 Li\n0.013017 0.345616 0.432686 Li\n0.753381 0.385322 0.188933 Li\n0.214700 0.880073 0.449790 Ni\n0.714700 0.119927 0.050210 Ni\n0.285300 0.880073 0.949790 Ni\n0.785300 0.119927 0.550210 Ni\n0.188439 0.726204 0.626560 O\n0.796362 0.765162 0.613274 O\n0.572110 0.273619 0.115813 O\n0.885764 0.232521 0.092648 O\n0.296362 0.234838 0.886726 O\n0.688439 0.273796 0.873440 O\n0.385764 0.767479 0.407352 O\n0.072110 0.726381 0.384187 O\n0.927890 0.273619 0.615813 O\n0.614236 0.232521 0.592648 O\n0.311561 0.726204 0.126560 O\n0.703638 0.765162 0.113274 O\n0.114236 0.767479 0.907352 O\n0.427890 0.726381 0.884187 O\n0.203638 0.234838 0.386726 O\n0.811561 0.273796 0.373440 O\n",
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"formula_full": "K8 Li8 Ni4 O16",
"formula_reduced": "K2Li2NiO4",
"formula_anonymous": "AB2C2D4",
"energy": -179.25028428000002,
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"updated_at": "2021-11-28T01:37:48.797000Z",
"spacegroup": 14
},
{
"id": "mp-1016635",
"created_at": "2022-09-04T14:47:01.233061Z",
"structure_string": "Mg12 Cr2 Bi2\n1.0\n5.127833 0.000000 0.000000\n0.000000 6.438240 0.000000\n0.000000 0.000000 11.001120\nMg Cr Bi\n12 2 2\ndirect\n0.000000 0.239950 0.079793 Mg\n0.000000 0.760050 0.079793 Mg\n0.000000 0.500000 0.834210 Mg\n0.500000 0.246408 0.915053 Mg\n0.500000 0.753592 0.915053 Mg\n0.500000 0.500000 0.667841 Mg\n0.000000 0.739950 0.579793 Mg\n0.000000 0.260050 0.579793 Mg\n0.000000 0.000000 0.334210 Mg\n0.500000 0.746408 0.415053 Mg\n0.500000 0.253592 0.415053 Mg\n0.500000 0.000000 0.167841 Mg\n0.000000 0.500000 0.336912 Cr\n0.000000 0.000000 0.836912 Cr\n0.500000 0.500000 0.171345 Bi\n0.500000 0.000000 0.671345 Bi\n",
"nsites": 16,
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"elements": [
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"Cr",
"Bi"
],
"chemical_system": "Bi-Cr-Mg",
"density": 3.719880938971517,
"density_atomic": 0.04405366508680461,
"volume": 363.193390798998,
"volume_molar": 13.670010765582843,
"formula_full": "Mg12 Cr2 Bi2",
"formula_reduced": "Mg6CrBi",
"formula_anonymous": "ABC6",
"energy": -44.60428832,
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"updated_at": "2021-11-28T01:37:55.694000Z",
"spacegroup": 38
},
{
"id": "mp-29399",
"created_at": "2022-09-04T14:47:01.241504Z",
"structure_string": "Mn4 Ni2 O8\n1.0\n5.214759 0.000000 3.010742\n1.738253 4.916522 3.010742\n0.000000 0.000000 6.021485\nMn Ni O\n4 2 8\ndirect\n0.500000 0.000000 0.499999 Mn\n0.999999 0.500000 0.500000 Mn\n0.499999 0.500000 0.000000 Mn\n0.499999 0.500000 0.500001 Mn\n0.125000 0.124999 0.125000 Ni\n0.875000 0.874999 0.875000 Ni\n0.744341 0.744340 0.744342 O\n0.255660 0.255658 0.733023 O\n0.255659 0.733022 0.255659 O\n0.733024 0.255658 0.255658 O\n0.744341 0.266978 0.744340 O\n0.266977 0.744340 0.744341 O\n0.255660 0.255658 0.255659 O\n0.744341 0.744340 0.266977 O\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Mn-Ni-O",
"density": 5.003011647141353,
"density_atomic": 0.09068431935658477,
"volume": 154.38170677501404,
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"formula_full": "Mn4 Ni2 O8",
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"formula_anonymous": "AB2C4",
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"updated_at": "2021-11-28T01:37:54.872000Z",
"spacegroup": 227
},
{
"id": "mp-782725",
"created_at": "2022-09-04T14:47:03.176881Z",
"structure_string": "Mn8 O8 F8\n1.0\n4.636717 0.000000 0.000000\n-0.182221 5.648843 0.000000\n-0.185935 -0.012522 10.308932\nMn O F\n8 8 8\ndirect\n0.024699 0.151011 0.374552 Mn\n0.954170 0.860501 0.627334 Mn\n0.977551 0.176375 0.875923 Mn\n0.026361 0.843108 0.134785 Mn\n0.529344 0.343340 0.116693 Mn\n0.460103 0.357082 0.621328 Mn\n0.479444 0.619816 0.874787 Mn\n0.514879 0.651143 0.372610 Mn\n0.801760 0.117313 0.043441 O\n0.814233 0.884087 0.293451 O\n0.681248 0.389848 0.782163 O\n0.705906 0.622535 0.543052 O\n0.282260 0.371193 0.962386 O\n0.266988 0.391485 0.453427 O\n0.318520 0.613797 0.204355 O\n0.174446 0.123224 0.710161 O\n0.745475 0.110059 0.533638 F\n0.721470 0.883843 0.801462 F\n0.773745 0.377422 0.280488 F\n0.773183 0.610422 0.030859 F\n0.204761 0.631277 0.711588 F\n0.242203 0.860708 0.964483 F\n0.287364 0.109220 0.219148 F\n0.239882 0.901191 0.467886 F\n",
"nsites": 24,
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"elements": [
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],
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"density": 4.424744012877966,
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"volume": 270.01243731028217,
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"formula_full": "Mn8 O8 F8",
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"updated_at": "2021-11-28T01:37:50.245000Z",
"spacegroup": 1
},
{
"id": "mp-767727",
"created_at": "2022-09-04T14:46:57.701277Z",
"structure_string": "Li4 Mn8 O4 F20\n1.0\n4.674353 0.000000 0.000000\n0.000000 17.461897 0.000000\n0.000000 0.000000 5.023232\nLi Mn O F\n4 8 4 20\ndirect\n0.003995 0.384449 0.245565 Li\n0.003995 0.615551 0.745565 Li\n0.496005 0.884449 0.245565 Li\n0.496005 0.115551 0.745565 Li\n0.027561 0.278234 0.755545 Mn\n0.994178 0.055520 0.251743 Mn\n0.027561 0.721766 0.255545 Mn\n0.994178 0.944480 0.751743 Mn\n0.505822 0.555520 0.251743 Mn\n0.472439 0.778234 0.755545 Mn\n0.505822 0.444480 0.751743 Mn\n0.472439 0.221766 0.255545 Mn\n0.245010 0.289634 0.065890 O\n0.245010 0.710366 0.565890 O\n0.254990 0.210366 0.565890 O\n0.254990 0.789634 0.065890 O\n0.233243 0.628954 0.082966 F\n0.233243 0.371046 0.582966 F\n0.223623 0.040153 0.572628 F\n0.223623 0.959847 0.072628 F\n0.276377 0.459847 0.072628 F\n0.276377 0.540153 0.572628 F\n0.266757 0.871046 0.582966 F\n0.266757 0.128954 0.082966 F\n0.735734 0.791359 0.440169 F\n0.735734 0.208641 0.940169 F\n0.712341 0.866068 0.912422 F\n0.712341 0.133932 0.412422 F\n0.726594 0.462513 0.423070 F\n0.726594 0.537487 0.923070 F\n0.773406 0.037487 0.923070 F\n0.773406 0.962513 0.423070 F\n0.787659 0.366068 0.912422 F\n0.787659 0.633932 0.412422 F\n0.764266 0.291359 0.440169 F\n0.764266 0.708641 0.940169 F\n",
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"density": 3.6904800271380687,
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"volume": 410.01162031502633,
"volume_molar": 6.858743585479901,
"formula_full": "Li4 Mn8 O4 F20",
"formula_reduced": "LiMn2OF5",
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"energy": -234.73183514,
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"updated_at": "2021-11-28T01:37:48.153000Z",
"spacegroup": 29
},
{
"id": "mp-745190",
"created_at": "2022-09-04T14:46:57.704806Z",
"structure_string": "Co4 H48 S4 O40\n1.0\n3.695815 4.990960 0.000000\n-3.695815 4.990960 0.000000\n0.000000 3.872853 24.489964\nCo H S O\n4 48 4 40\ndirect\n0.000000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.983684 0.016316 0.750000 Co\n0.016316 0.983684 0.250000 Co\n0.024874 0.658426 0.579833 H\n0.341574 0.975126 0.920167 H\n0.975126 0.341574 0.420167 H\n0.658426 0.024874 0.079833 H\n0.281131 0.648220 0.557310 H\n0.351780 0.718869 0.942690 H\n0.718869 0.351780 0.442690 H\n0.648220 0.281131 0.057310 H\n0.730011 0.306872 0.566753 H\n0.693128 0.269989 0.933247 H\n0.269989 0.693128 0.433247 H\n0.306872 0.730011 0.066753 H\n0.672689 0.072615 0.584354 H\n0.927385 0.327311 0.915646 H\n0.327311 0.927385 0.415646 H\n0.072615 0.672689 0.084354 H\n0.296141 0.246963 0.497201 H\n0.753037 0.703859 0.002799 H\n0.703859 0.753037 0.502799 H\n0.246963 0.296141 0.997201 H\n0.330457 0.068258 0.551500 H\n0.931742 0.669543 0.948500 H\n0.669543 0.931742 0.448500 H\n0.068258 0.330457 0.051500 H\n0.312157 0.053490 0.802316 H\n0.946510 0.687843 0.697684 H\n0.687843 0.946510 0.197684 H\n0.053490 0.312157 0.302316 H\n0.346773 0.789420 0.799191 H\n0.210580 0.653227 0.700809 H\n0.653227 0.210580 0.200809 H\n0.789420 0.346773 0.299191 H\n0.962601 0.448251 0.780755 H\n0.551749 0.037399 0.719245 H\n0.037399 0.551749 0.219245 H\n0.448251 0.962601 0.280755 H\n0.889357 0.283183 0.829193 H\n0.716817 0.110643 0.670807 H\n0.110643 0.716817 0.170807 H\n0.283183 0.889357 0.329193 H\n0.250744 0.076986 0.655565 H\n0.923014 0.749256 0.844435 H\n0.749256 0.923014 0.344435 H\n0.076986 0.250744 0.155565 H\n0.127059 0.314734 0.679212 H\n0.685266 0.872941 0.820788 H\n0.872941 0.685266 0.320788 H\n0.314734 0.127059 0.179212 H\n0.578417 0.691283 0.622340 S\n0.308717 0.421583 0.877660 S\n0.421583 0.308717 0.377660 S\n0.691283 0.578417 0.122340 S\n0.814175 0.650876 0.635731 O\n0.349124 0.185825 0.864269 O\n0.185825 0.349124 0.364269 O\n0.650876 0.814175 0.135731 O\n0.445927 0.588720 0.665987 O\n0.411280 0.554073 0.834013 O\n0.554073 0.411280 0.334013 O\n0.588720 0.445927 0.165987 O\n0.578830 0.599079 0.569032 O\n0.400921 0.421170 0.930968 O\n0.421170 0.400921 0.430968 O\n0.599079 0.578830 0.069032 O\n0.468741 0.946213 0.614337 O\n0.053787 0.531259 0.885663 O\n0.531259 0.053787 0.385663 O\n0.946213 0.468741 0.114337 O\n0.126020 0.679932 0.546538 O\n0.320068 0.873980 0.953462 O\n0.873980 0.320068 0.453462 O\n0.679932 0.126020 0.046538 O\n0.797779 0.140009 0.570433 O\n0.859991 0.202221 0.929567 O\n0.202221 0.859991 0.429567 O\n0.140009 0.797779 0.070433 O\n0.246722 0.123897 0.518878 O\n0.876103 0.753278 0.981122 O\n0.753278 0.876103 0.481122 O\n0.123897 0.246722 0.018878 O\n0.315176 0.941362 0.776830 O\n0.058638 0.684824 0.723170 O\n0.684824 0.058638 0.223170 O\n0.941362 0.315176 0.276830 O\n0.903371 0.316346 0.789601 O\n0.683654 0.096629 0.710399 O\n0.096629 0.683654 0.210399 O\n0.316346 0.903371 0.289601 O\n0.114736 0.162774 0.678178 O\n0.837226 0.885264 0.821822 O\n0.885264 0.837226 0.321822 O\n0.162774 0.114736 0.178178 O\n",
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"formula_full": "Co4 H48 S4 O40",
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{
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{
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{
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