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{
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{
"id": "mp-1023302",
"created_at": "2022-09-04T14:43:05.099677Z",
"structure_string": "Mg12 Al2 Cr2\n1.0\n4.918413 0.000000 0.000000\n0.000000 6.241320 0.000000\n0.000000 0.000000 10.711122\nMg Al Cr\n12 2 2\ndirect\n0.000000 0.255546 0.085889 Mg\n0.000000 0.744454 0.085889 Mg\n0.000000 0.500000 0.832548 Mg\n0.500000 0.245609 0.915211 Mg\n0.500000 0.754391 0.915211 Mg\n0.500000 0.500000 0.666227 Mg\n0.000000 0.755546 0.585889 Mg\n0.000000 0.244454 0.585889 Mg\n0.000000 0.000000 0.332548 Mg\n0.500000 0.745609 0.415211 Mg\n0.500000 0.254391 0.415211 Mg\n0.500000 0.000000 0.166227 Mg\n0.000000 0.500000 0.326593 Al\n0.000000 0.000000 0.826593 Al\n0.500000 0.500000 0.172432 Cr\n0.500000 0.000000 0.672432 Cr\n",
"nsites": 16,
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"elements": [
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"chemical_system": "Al-Cr-Mg",
"density": 2.270668562972491,
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"volume": 328.8034832143986,
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"formula_full": "Mg12 Al2 Cr2",
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"spacegroup": 38
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{
"id": "mp-755397",
"created_at": "2022-09-04T14:43:05.053445Z",
"structure_string": "Li10 Mn6 Sn4 O20\n1.0\n-1.181145 5.239482 -0.097946\n-1.656445 -2.699117 7.486607\n10.672092 0.215393 0.187001\nLi Mn Sn O\n10 6 4 20\ndirect\n0.499991 0.500003 0.249998 Li\n0.500000 0.500004 0.750005 Li\n0.906772 0.400613 0.114616 Li\n0.906799 0.400649 0.614648 Li\n0.093170 0.599338 0.385352 Li\n0.093219 0.599408 0.885391 Li\n0.283153 0.778688 0.197511 Li\n0.283096 0.778652 0.697551 Li\n0.716885 0.221342 0.302458 Li\n0.716831 0.221323 0.802472 Li\n0.500043 0.000003 0.499997 Mn\n0.891077 0.896768 0.846236 Mn\n0.108926 0.103233 0.153775 Mn\n0.500077 0.000000 0.999985 Mn\n0.891047 0.896761 0.346223 Mn\n0.108975 0.103252 0.653774 Mn\n0.704671 0.693723 0.050480 Sn\n0.704672 0.693672 0.550486 Sn\n0.295350 0.306266 0.449526 Sn\n0.295328 0.306327 0.949523 Sn\n0.077537 0.842197 0.027981 O\n0.077525 0.842205 0.527979 O\n0.922460 0.157788 0.472026 O\n0.922437 0.157814 0.972015 O\n0.686788 0.939978 0.160399 O\n0.686797 0.939958 0.660403 O\n0.313231 0.060010 0.339618 O\n0.313189 0.060048 0.839581 O\n0.323661 0.547430 0.072904 O\n0.323682 0.547432 0.572904 O\n0.676312 0.452578 0.427091 O\n0.676321 0.452572 0.927104 O\n0.496041 0.228181 0.109570 O\n0.496034 0.228080 0.609560 O\n0.503963 0.771828 0.390415 O\n0.503953 0.771862 0.890428 O\n0.895214 0.655785 0.223285 O\n0.895239 0.655794 0.723287 O\n0.104764 0.344220 0.276722 O\n0.104769 0.344212 0.776721 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
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"Mn",
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],
"chemical_system": "Li-Mn-O-Sn",
"density": 4.7205932595738265,
"density_atomic": 0.09524710699695013,
"volume": 419.9602619036064,
"volume_molar": 6.322649526974958,
"formula_full": "Li10 Mn6 Sn4 O20",
"formula_reduced": "Li5Mn3(SnO5)2",
"formula_anonymous": "A2B3C5D10",
"energy": -274.88389087,
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"energy_uncorrected": -251.13589087000005,
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"total_magnetization": 1.32e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:00.563000Z",
"spacegroup": 2
},
{
"id": "mp-760328",
"created_at": "2022-09-04T14:43:05.060947Z",
"structure_string": "Li6 Co2 Ni6 O16\n1.0\n2.840203 -4.922510 0.006474\n-5.682094 -0.000947 -0.004297\n0.010451 -0.022015 -9.186287\nLi Co Ni O\n6 2 6 16\ndirect\n0.168887 0.830708 0.053334 Li\n0.662974 0.831768 0.053141 Li\n0.168642 0.337971 0.053332 Li\n0.830858 0.662094 0.553045 Li\n0.338137 0.169094 0.553124 Li\n0.831054 0.168313 0.552747 Li\n0.333424 0.666663 0.508713 Co\n0.666641 0.333443 0.008643 Co\n0.169779 0.830079 0.786177 Ni\n0.660071 0.830120 0.786091 Ni\n0.169804 0.339761 0.786125 Ni\n0.830115 0.660328 0.286140 Ni\n0.339765 0.169949 0.286139 Ni\n0.830044 0.169865 0.286136 Ni\n0.163890 0.836272 0.410047 O\n0.481885 0.963464 0.651036 O\n0.672836 0.836562 0.409461 O\n0.331381 0.666192 0.894767 O\n0.036267 0.517683 0.650569 O\n0.481775 0.518183 0.651570 O\n0.836266 0.672901 0.909653 O\n0.163836 0.327544 0.409719 O\n0.518224 0.481965 0.150437 O\n0.665117 0.333414 0.394869 O\n0.001392 0.000031 0.186859 O\n0.963396 0.481527 0.151208 O\n0.001553 0.000373 0.686882 O\n0.327548 0.164046 0.909996 O\n0.518153 0.036289 0.150837 O\n0.836458 0.163396 0.909317 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Li",
"Co",
"Ni",
"O"
],
"chemical_system": "Co-Li-Ni-O",
"density": 4.960685954239697,
"density_atomic": 0.11674631328712076,
"volume": 256.9674292516571,
"volume_molar": 5.158313432296068,
"formula_full": "Li6 Co2 Ni6 O16",
"formula_reduced": "Li3CoNi3O8",
"formula_anonymous": "AB3C3D8",
"energy": -176.20624081,
"energy_per_atom": -5.873541360333333,
"energy_above_hull": null,
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"energy_uncorrected": -146.69224081,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:35:59.944000Z",
"spacegroup": 186
},
{
"id": "mp-776595",
"created_at": "2022-09-04T14:43:05.071010Z",
"structure_string": "Li4 V3 Cr3 Sb2 O16\n1.0\n2.995045 5.197200 0.000000\n-2.995045 5.197200 0.000000\n0.000000 0.094605 9.696727\nLi V Cr Sb O\n4 3 3 2 16\ndirect\n0.332843 0.332843 0.903493 Li\n0.999412 0.999412 0.990418 Li\n0.999307 0.999307 0.490693 Li\n0.666933 0.666933 0.400313 Li\n0.170128 0.170128 0.216575 V\n0.342877 0.824034 0.715271 V\n0.824034 0.342877 0.715271 V\n0.169694 0.658979 0.213605 Cr\n0.658979 0.169694 0.213605 Cr\n0.830394 0.830394 0.713381 Cr\n0.333115 0.333115 0.487725 Sb\n0.666803 0.666803 0.989176 Sb\n0.163624 0.665359 0.593819 O\n0.480794 0.480794 0.342121 O\n0.332562 0.332562 0.109026 O\n0.999160 0.999160 0.304251 O\n0.000185 0.000185 0.803810 O\n0.665359 0.163624 0.593819 O\n0.037531 0.483419 0.345297 O\n0.483419 0.037531 0.345297 O\n0.833847 0.833847 0.096094 O\n0.165373 0.165373 0.591693 O\n0.525478 0.962251 0.845105 O\n0.962251 0.525478 0.845105 O\n0.667821 0.667821 0.607099 O\n0.330613 0.833510 0.094337 O\n0.518211 0.518211 0.848310 O\n0.833510 0.330613 0.094337 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"V",
"Cr",
"Sb",
"O"
],
"chemical_system": "Cr-Li-O-Sb-V",
"density": 4.599098658362828,
"density_atomic": 0.09275345274775919,
"volume": 301.87555471541674,
"volume_molar": 6.492632437497576,
"formula_full": "Li4 V3 Cr3 Sb2 O16",
"formula_reduced": "Li4V3Cr3(SbO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy": -217.18566605,
"energy_per_atom": -7.756630930357143,
"energy_above_hull": null,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:03.898000Z",
"spacegroup": 8
},
{
"id": "mp-773418",
"created_at": "2022-09-04T14:43:05.088783Z",
"structure_string": "Li8 Ni4 Sn4 O16\n1.0\n-3.175278 5.077008 -0.000062\n-0.000045 0.000046 -5.988167\n-5.955336 -7.256057 -2.994073\nLi Ni Sn O\n8 4 4 16\ndirect\n0.874998 0.625001 0.250000 Li\n0.374998 0.125001 0.250000 Li\n0.624999 0.375001 0.750000 Li\n0.124998 0.875001 0.750000 Li\n0.500000 0.000000 0.000001 Li\n0.999999 0.500000 0.000001 Li\n0.249999 0.750000 0.500001 Li\n0.749999 0.250000 0.500000 Li\n0.749995 0.750000 0.500003 Ni\n0.499995 0.499998 0.999999 Ni\n0.250002 0.250000 0.499999 Ni\n0.000017 0.000004 0.999999 Ni\n0.375007 0.624998 0.250000 Sn\n0.875005 0.124996 0.249999 Sn\n0.125002 0.374995 0.750001 Sn\n0.625008 0.874994 0.750001 Sn\n0.489682 0.510320 0.479357 O\n0.989674 0.010322 0.479357 O\n0.239677 0.260325 0.979357 O\n0.739679 0.760317 0.979356 O\n0.260324 0.739681 0.020643 O\n0.760316 0.239679 0.020642 O\n0.010320 0.489684 0.520642 O\n0.510319 0.989676 0.520643 O\n0.631544 0.868455 0.263093 O\n0.131543 0.368455 0.263091 O\n0.381544 0.618456 0.763093 O\n0.881544 0.118455 0.763092 O\n0.618453 0.381547 0.236907 O\n0.118453 0.881547 0.236908 O\n0.368454 0.131546 0.736909 O\n0.868453 0.631546 0.736907 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Ni",
"Sn",
"O"
],
"chemical_system": "Li-Ni-O-Sn",
"density": 5.315102212750286,
"density_atomic": 0.10030685534103273,
"volume": 319.02106681745107,
"volume_molar": 6.003718030562673,
"formula_full": "Li8 Ni4 Sn4 O16",
"formula_reduced": "Li2NiSnO4",
"formula_anonymous": "ABC2D4",
"energy": -196.30435182,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:09.688000Z",
"spacegroup": 119
},
{
"id": "mp-1234536",
"created_at": "2022-09-04T14:43:05.093852Z",
"structure_string": "Mg1 Mn4 Co2 O12\n1.0\n5.082758 0.024188 -0.042951\n2.549490 4.396108 0.002284\n-0.085599 0.054802 10.237235\nMg Mn Co O\n1 4 2 12\ndirect\n0.495336 0.833359 0.250083 Mg\n0.331459 0.331544 0.000522 Mn\n0.328053 0.833585 0.511053 Mn\n0.666887 0.166082 0.499557 Mn\n0.672411 0.664381 0.989368 Mn\n0.997682 0.004227 0.990794 Co\n0.997862 0.503153 0.508793 Co\n0.994777 0.158469 0.597393 O\n0.003613 0.344249 0.096685 O\n0.005876 0.652472 0.901933 O\n0.344200 0.008477 0.899858 O\n0.000094 0.846035 0.403744 O\n0.341744 0.144136 0.399396 O\n0.348102 0.493215 0.598215 O\n0.349006 0.670771 0.097934 O\n0.653292 0.984277 0.101828 O\n0.659207 0.334437 0.904232 O\n0.646210 0.518416 0.399997 O\n0.664188 0.846216 0.598615 O\n",
"nsites": 19,
"nelements": 4,
"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Mg-Mn-O",
"density": 4.032612594876728,
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"volume": 228.09028895630314,
"volume_molar": 7.229430663599637,
"formula_full": "Mg1 Mn4 Co2 O12",
"formula_reduced": "MgMn4(CoO6)2",
"formula_anonymous": "AB2C4D12",
"energy": -143.79260833,
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"updated_at": "2021-11-28T01:35:56.535000Z",
"spacegroup": 5
},
{
"id": "mp-754889",
"created_at": "2022-09-04T14:43:05.095215Z",
"structure_string": "Li2 Mn4 B4 O12\n1.0\n-5.860548 -0.123237 0.069185\n2.223279 8.106508 -3.801928\n1.951539 -2.658295 -4.101722\nLi Mn B O\n2 4 4 12\ndirect\n0.665934 0.188597 0.253742 Li\n0.334067 0.811403 0.746257 Li\n0.749895 0.396091 0.768011 Mn\n0.753447 0.876500 0.272241 Mn\n0.246549 0.123494 0.727763 Mn\n0.250090 0.603917 0.231987 Mn\n0.744109 0.059841 0.774930 B\n0.734597 0.532074 0.271347 B\n0.265401 0.467927 0.728659 B\n0.255896 0.940158 0.225065 B\n0.834702 0.076811 0.560687 O\n0.875134 0.563452 0.102419 O\n0.718302 0.401893 0.385767 O\n0.681339 0.182473 0.871060 O\n0.612670 0.637998 0.299055 O\n0.301143 0.073494 0.123132 O\n0.698862 0.926503 0.876860 O\n0.387328 0.362000 0.700957 O\n0.318665 0.817524 0.128935 O\n0.281697 0.598106 0.614236 O\n0.124868 0.436553 0.897586 O\n0.165304 0.923191 0.439308 O\n",
"nsites": 22,
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"elements": [
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"Mn",
"B",
"O"
],
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"density": 3.08488943384027,
"density_atomic": 0.08716855219594581,
"volume": 252.38459795163624,
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"formula_full": "Li2 Mn4 B4 O12",
"formula_reduced": "LiMn2(BO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -180.01478923,
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"updated_at": "2021-11-28T01:35:53.836000Z",
"spacegroup": 2
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{
"id": "mp-1034307",
"created_at": "2022-09-04T14:43:05.332729Z",
"structure_string": "Mg14 Cd1 Sn1 O16\n1.0\n8.736233 0.000000 -0.000000\n0.000000 8.736233 0.000000\n0.000000 0.000000 4.406441\nMg Cd Sn O\n14 1 1 16\ndirect\n0.000000 0.500000 0.000000 Mg\n0.500000 -0.000000 0.000000 Mg\n0.000000 0.258544 0.500000 Mg\n-0.000000 0.741456 0.500000 Mg\n0.500000 0.246033 0.500000 Mg\n0.500000 0.753967 0.500000 Mg\n0.258544 -0.000000 0.500000 Mg\n0.246033 0.500000 0.500000 Mg\n0.741456 -0.000000 0.500000 Mg\n0.753967 0.500000 0.500000 Mg\n0.252035 0.252035 0.000000 Mg\n0.252035 0.747965 0.000000 Mg\n0.747965 0.252035 -0.000000 Mg\n0.747965 0.747965 -0.000000 Mg\n0.500000 0.500000 0.000000 Cd\n0.000000 -0.000000 0.000000 Sn\n0.269687 -0.000000 0.000000 O\n0.237896 0.500000 -0.000000 O\n0.730313 -0.000000 -0.000000 O\n0.762104 0.500000 0.000000 O\n0.250209 0.250209 0.500000 O\n0.250209 0.749791 0.500000 O\n0.749791 0.250209 0.500000 O\n0.749791 0.749791 0.500000 O\n0.000000 -0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.269687 -0.000000 O\n0.000000 0.730313 0.000000 O\n0.500000 0.237896 0.000000 O\n0.500000 0.762104 0.000000 O\n",
"nsites": 32,
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"elements": [
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"Cd",
"Sn",
"O"
],
"chemical_system": "Cd-Mg-O-Sn",
"density": 4.085248457382978,
"density_atomic": 0.09515105370629821,
"volume": 336.30736343471375,
"volume_molar": 6.32903212883851,
"formula_full": "Mg14 Cd1 Sn1 O16",
"formula_reduced": "Mg14CdSnO16",
"formula_anonymous": "ABC14D16",
"energy": -193.84835388,
"energy_per_atom": -6.05776105875,
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"spacegroup": 123
},
{
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},
{
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"created_at": "2022-09-04T14:43:05.100070Z",
"structure_string": "Zn2 Ni4 O8\n1.0\n5.121411 -2.940480 0.000000\n5.121411 2.940480 0.000000\n3.433123 0.000000 4.805096\nZn Ni O\n2 4 8\ndirect\n0.004003 0.004003 0.004003 Zn\n0.624389 0.624389 0.624389 Zn\n0.246910 0.246910 0.246910 Ni\n0.627474 0.120530 0.627474 Ni\n0.627474 0.627474 0.120530 Ni\n0.120530 0.627474 0.627474 Ni\n0.849987 0.374627 0.374627 O\n0.374627 0.374627 0.849987 O\n0.374627 0.849987 0.374627 O\n0.375192 0.375192 0.375192 O\n0.870335 0.870335 0.870335 O\n0.870828 0.412798 0.870828 O\n0.870828 0.870828 0.412798 O\n0.412798 0.870828 0.870828 O\n",
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"elements": [
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"chemical_system": "Ni-O-Zn",
"density": 5.66334097408591,
"density_atomic": 0.09673599687319387,
"volume": 144.7237889981313,
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"formula_full": "Zn2 Ni4 O8",
"formula_reduced": "Zn(NiO2)2",
"formula_anonymous": "AB2C4",
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{
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"created_at": "2022-09-04T14:43:05.115724Z",
"structure_string": "Hf2 Mo1 Pd1\n1.0\n-4.921823 5.600229 7.967504\n4.921823 -5.600229 7.967504\n4.921823 5.600229 -7.967504\nHf Mo Pd\n2 1 1\ndirect\n0.000000 0.242710 0.242710 Hf\n0.000000 0.757290 0.757290 Hf\n0.000000 0.000000 0.000000 Mo\n0.000000 0.500000 0.500000 Pd\n",
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{
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"structure_string": "Dy1 Ho1 Mn4\n1.0\n0.000000 3.625296 3.625296\n3.625296 0.000000 3.625296\n3.625296 3.625296 0.000000\nDy Ho Mn\n1 1 4\ndirect\n0.250000 0.250000 0.250000 Dy\n0.000000 0.000000 0.000000 Ho\n0.625028 0.625028 0.124915 Mn\n0.625028 0.124915 0.625028 Mn\n0.124915 0.625028 0.625028 Mn\n0.625028 0.625028 0.625028 Mn\n",
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]
}