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{
"id": "mp-1177804",
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"structure_string": "Li6 V3 Co3 O12\n1.0\n5.164478 0.000000 0.000000\n-0.011287 5.943287 0.000000\n-2.568678 -1.489286 7.229096\nLi V Co O\n6 3 3 12\ndirect\n0.998708 0.496268 0.999470 Li\n0.998486 0.661739 0.663669 Li\n0.999716 0.002520 0.001294 Li\n0.002328 0.341350 0.332768 Li\n0.999924 0.829906 0.332738 Li\n0.003191 0.173727 0.670399 Li\n0.494133 0.740783 0.002163 V\n0.500594 0.093566 0.334755 V\n0.507998 0.910198 0.667334 V\n0.493384 0.251906 0.000755 Co\n0.500598 0.584604 0.332479 Co\n0.502687 0.415454 0.665502 Co\n0.721024 0.030214 0.174476 O\n0.734524 0.558705 0.150565 O\n0.731442 0.886756 0.502525 O\n0.740628 0.361903 0.487862 O\n0.730155 0.719747 0.835701 O\n0.721942 0.184126 0.819707 O\n0.260308 0.285346 0.176998 O\n0.270445 0.803535 0.165447 O\n0.273029 0.648908 0.515642 O\n0.275526 0.106812 0.490489 O\n0.259783 0.471737 0.838738 O\n0.279450 0.940192 0.838525 O\n",
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{
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"structure_string": "Hf8 Mg1 N8 O4\n1.0\n5.413280 -0.071618 0.132006\n2.754632 -4.899064 0.565339\n2.479758 2.585969 -10.617101\nHf Mg N O\n8 1 8 4\ndirect\n0.191025 0.314387 0.313232 Hf\n0.104059 0.011685 0.780714 Hf\n0.366687 0.445982 0.931844 Hf\n0.623958 0.206557 0.545677 Hf\n0.370467 0.788169 0.480936 Hf\n0.885225 0.942759 0.244892 Hf\n0.629983 0.837084 0.015797 Hf\n0.835326 0.625308 0.714751 Hf\n0.855227 0.306060 0.084176 Mg\n0.480043 0.036151 0.390396 N\n0.579661 0.181916 0.162960 N\n0.237592 0.613215 0.630456 N\n0.763691 0.362329 0.401644 N\n0.403634 0.767454 0.873562 N\n0.001133 0.588694 0.094280 N\n0.937715 0.200715 0.633308 N\n0.728902 0.014251 0.872350 N\n0.185309 0.039847 0.157058 O\n0.092290 0.737396 0.383429 O\n0.068853 0.423039 0.840201 O\n0.561556 0.897384 0.623610 O\n",
"nsites": 21,
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"elements": [
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],
"chemical_system": "Hf-Mg-N-O",
"density": 9.867917936270672,
"density_atomic": 0.07664214508930538,
"volume": 274.0006816814726,
"volume_molar": 7.857479397246578,
"formula_full": "Hf8 Mg1 N8 O4",
"formula_reduced": "Hf8Mg(N2O)4",
"formula_anonymous": "AB4C8D8",
"energy": -214.85231121,
"energy_per_atom": -10.23106243857143,
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"updated_at": "2021-11-28T01:34:24.160000Z",
"spacegroup": 1
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{
"id": "mp-764886",
"created_at": "2022-09-04T14:39:36.494369Z",
"structure_string": "Li12 Mn2 V6 P12 O48\n1.0\n6.371114 0.000000 0.000000\n2.377643 8.295639 0.000000\n1.621323 2.748775 16.366348\nLi Mn V P O\n12 2 6 12 48\ndirect\n0.755293 0.995601 0.996595 Li\n0.251129 0.996059 0.497651 Li\n0.395324 0.711624 0.856263 Li\n0.894107 0.714158 0.355129 Li\n0.749147 0.499260 0.750899 Li\n0.250154 0.499353 0.750298 Li\n0.750370 0.499213 0.249710 Li\n0.250031 0.500270 0.249316 Li\n0.105827 0.287810 0.644295 Li\n0.608074 0.289188 0.143184 Li\n0.749647 0.007146 0.501445 Li\n0.246710 0.004347 0.002647 Li\n0.896867 0.374476 0.971168 Mn\n0.054147 0.058075 0.312751 Mn\n0.951151 0.941549 0.689463 V\n0.450739 0.943208 0.188932 V\n0.611240 0.621387 0.528795 V\n0.111976 0.621938 0.028791 V\n0.387088 0.381040 0.471608 V\n0.550866 0.056257 0.809694 V\n0.893301 0.712068 0.857939 P\n0.466693 0.862759 0.669085 P\n0.968951 0.860794 0.168132 P\n0.393199 0.715182 0.356137 P\n0.067228 0.661083 0.568722 P\n0.567591 0.664583 0.069456 P\n0.433604 0.339648 0.930988 P\n0.931157 0.338821 0.433689 P\n0.606844 0.286399 0.643178 P\n0.034867 0.132605 0.830402 P\n0.533831 0.138160 0.330214 P\n0.106814 0.286039 0.143068 P\n0.626040 0.950473 0.698867 O\n0.238004 0.988171 0.669123 O\n0.662952 0.828013 0.871098 O\n0.996423 0.734947 0.769306 O\n0.740617 0.986593 0.170367 O\n0.529382 0.843101 0.577395 O\n0.055720 0.740200 0.913567 O\n0.028619 0.844390 0.578816 O\n0.475655 0.704639 0.727724 O\n0.133700 0.946254 0.193708 O\n0.901765 0.661125 0.505978 O\n0.861276 0.536008 0.870063 O\n0.550384 0.743207 0.414159 O\n0.158035 0.828899 0.368483 O\n0.518568 0.849169 0.079492 O\n0.977502 0.703262 0.227798 O\n0.500751 0.736769 0.268798 O\n0.022945 0.840466 0.075930 O\n0.300063 0.601886 0.524721 O\n0.443497 0.456949 0.851781 O\n0.635556 0.462540 0.631726 O\n0.601987 0.337485 0.993472 O\n0.056409 0.543618 0.647854 O\n0.800803 0.613050 0.026897 O\n0.199915 0.400837 0.975834 O\n0.944021 0.451944 0.353127 O\n0.404241 0.660062 0.006542 O\n0.362717 0.539304 0.368607 O\n0.556193 0.545471 0.148147 O\n0.696956 0.402368 0.476047 O\n0.972923 0.143982 0.922489 O\n0.500686 0.262970 0.731078 O\n0.022989 0.293742 0.773463 O\n0.467828 0.156989 0.920666 O\n0.837933 0.171942 0.629939 O\n0.447052 0.259580 0.585831 O\n0.135721 0.461623 0.132285 O\n0.096804 0.344229 0.495304 O\n0.875161 0.047285 0.798745 O\n0.523648 0.296517 0.271804 O\n0.967478 0.154124 0.428394 O\n0.941560 0.262530 0.085403 O\n0.466286 0.158737 0.421616 O\n0.264913 0.009820 0.827540 O\n0.998466 0.260699 0.230935 O\n0.337077 0.172626 0.128367 O\n0.763229 0.012508 0.331696 O\n0.375586 0.048801 0.299374 O\n",
"nsites": 80,
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"elements": [
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"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 3.1453682562435814,
"density_atomic": 0.09248535860084259,
"volume": 865.0017820147282,
"volume_molar": 6.511453111179413,
"formula_full": "Li12 Mn2 V6 P12 O48",
"formula_reduced": "Li6MnV3(PO4)6",
"formula_anonymous": "AB3C6D6E24",
"energy": -610.0878881199999,
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"spacegroup": 1
},
{
"id": "mp-673347",
"created_at": "2022-09-04T14:39:36.618177Z",
"structure_string": "Nb4 H4 O12\n1.0\n6.745082 0.000000 0.000000\n-2.296979 6.377698 0.000000\n-2.123233 -3.236552 5.566866\nNb H O\n4 4 12\ndirect\n0.978861 0.967830 0.520190 Nb\n0.976837 0.463554 0.042076 Nb\n0.468684 0.985389 0.013519 Nb\n0.489536 0.515491 0.506101 Nb\n0.492364 0.593300 0.107074 H\n0.512553 0.398133 0.893929 H\n0.901813 0.298177 0.601923 H\n0.413934 0.120810 0.479851 H\n0.094446 0.295987 0.202197 O\n0.904856 0.714585 0.789797 O\n0.506220 0.694223 0.182082 O\n0.498098 0.309305 0.806491 O\n0.815296 0.122529 0.688554 O\n0.209090 0.921974 0.290138 O\n0.787451 0.499375 0.291530 O\n0.208868 0.499390 0.696504 O\n0.299063 0.803720 0.911800 O\n0.711699 0.203257 0.077774 O\n0.706249 0.796369 0.490179 O\n0.309047 0.190696 0.510970 O\n",
"nsites": 20,
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"elements": [
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"volume": 239.4759759026793,
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"formula_full": "Nb4 H4 O12",
"formula_reduced": "NbHO3",
"formula_anonymous": "ABC3",
"energy": -66.21529559,
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"updated_at": "2021-11-28T01:34:33.428000Z",
"spacegroup": 1
},
{
"id": "mp-1174934",
"created_at": "2022-09-04T14:39:36.530202Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n5.820430 0.000000 0.000000\n2.903768 5.155918 0.000000\n1.505650 2.543211 7.149832\nLi Mn Co O\n7 2 3 12\ndirect\n0.501003 0.494051 0.005323 Li\n0.999869 0.502528 0.001499 Li\n0.832115 0.171931 0.328276 Li\n0.337069 0.159246 0.326958 Li\n0.167297 0.831860 0.668373 Li\n0.665004 0.835840 0.672359 Li\n0.501206 0.001877 0.999957 Li\n0.999152 0.000333 0.000512 Mn\n0.172232 0.325835 0.667855 Mn\n0.335313 0.678914 0.325791 Co\n0.821491 0.676926 0.326283 Co\n0.661890 0.326934 0.672299 Co\n0.307240 0.948079 0.831628 O\n0.841063 0.931872 0.839917 O\n0.660798 0.583372 0.187139 O\n0.154909 0.616029 0.154888 O\n0.991952 0.265819 0.512815 O\n0.480769 0.256721 0.510224 O\n0.691143 0.070675 0.162178 O\n0.158346 0.069266 0.163822 O\n0.017086 0.712745 0.498739 O\n0.507435 0.736630 0.497624 O\n0.338342 0.410904 0.811504 O\n0.857276 0.391615 0.834040 O\n",
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"formula_full": "Li7 Mn2 Co3 O12",
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{
"id": "mp-936302",
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"structure_string": "B56 C14\n1.0\n5.116426 0.000000 0.000000\n-2.113890 4.659338 0.000000\n-1.124900 -2.571498 22.187715\nB C\n56 14\ndirect\n0.990561 0.671036 0.001531 B\n0.192748 0.001768 0.934337 B\n0.323525 0.003989 0.001381 B\n0.604512 0.664395 0.800005 B\n0.803280 0.993370 0.734043 B\n0.609031 0.799717 0.864609 B\n0.307698 0.325202 0.962075 B\n0.948658 0.994832 0.800131 B\n0.787946 0.804778 0.962076 B\n0.405149 0.999376 0.532026 B\n0.924022 0.315224 0.759765 B\n0.207653 0.799709 0.663164 B\n0.801515 0.199067 0.840149 B\n0.532694 0.999681 0.598817 B\n0.401495 0.798474 0.759560 B\n0.982658 0.205146 0.937576 B\n0.278969 0.682483 0.840230 B\n0.816359 0.661357 0.397249 B\n0.817658 0.796538 0.462121 B\n0.519949 0.322575 0.559578 B\n0.394741 0.203944 0.639982 B\n0.146525 0.991560 0.397070 B\n0.003300 0.800132 0.559505 B\n0.877274 0.680727 0.640200 B\n0.589395 0.197714 0.736604 B\n0.395571 0.001753 0.867775 B\n0.596265 0.329623 0.801013 B\n0.404614 0.668524 0.198924 B\n0.134255 0.312390 0.357260 B\n0.410623 0.799381 0.263202 B\n0.010958 0.194532 0.437608 B\n0.864525 0.005057 0.599850 B\n0.734353 0.998245 0.198925 B\n0.615338 0.793303 0.357236 B\n0.491483 0.675641 0.437599 B\n0.193419 0.203797 0.535184 B\n0.995600 0.005933 0.665769 B\n0.195230 0.349465 0.599728 B\n0.719894 0.318424 0.160122 B\n0.997494 0.804027 0.065944 B\n0.596645 0.198482 0.240408 B\n0.477759 0.996188 0.397947 B\n0.200825 0.799359 0.160125 B\n0.079946 0.681774 0.240406 B\n0.803241 0.193930 0.334080 B\n0.604307 0.997401 0.465272 B\n0.808783 0.327278 0.398094 B\n0.186082 0.204481 0.042588 B\n0.064720 0.002743 0.200804 B\n0.391444 0.198382 0.136588 B\n0.666846 0.685426 0.042618 B\n0.193344 0.000455 0.268596 B\n0.394463 0.332497 0.200805 B\n0.652929 0.007000 0.002582 B\n0.984389 0.338364 0.002754 B\n0.781899 0.005002 0.070848 B\n0.585124 0.630716 0.927704 C\n0.200707 0.678958 0.599064 C\n0.204502 0.619741 0.723673 C\n0.999410 0.374987 0.875370 C\n0.004681 0.993410 0.333823 C\n0.276138 0.998166 0.800784 C\n0.802731 0.625185 0.524278 C\n0.591035 0.376007 0.676081 C\n0.592235 0.999914 0.135785 C\n0.418097 0.616248 0.321679 C\n0.213583 0.369117 0.472115 C\n0.998193 0.626218 0.125069 C\n0.803601 0.373638 0.274142 C\n0.395404 0.376038 0.075997 C\n",
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{
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"structure_string": "Mg11 Ti25 O60\n1.0\n10.515425 0.000000 0.000000\n-4.077156 10.582434 0.000000\n-3.898164 -3.526391 10.102639\nMg Ti O\n11 25 60\ndirect\n0.070154 0.316438 0.750057 Mg\n0.070044 0.646944 0.749957 Mg\n0.571178 0.648087 0.749792 Mg\n0.571745 0.315648 0.750197 Mg\n0.571433 0.982719 0.750020 Mg\n0.428791 0.017466 0.250717 Mg\n0.428691 0.684371 0.249916 Mg\n0.428837 0.352147 0.250801 Mg\n0.928785 0.351347 0.250310 Mg\n0.928162 0.017984 0.249059 Mg\n0.927913 0.683711 0.249176 Mg\n0.072682 0.982555 0.749938 Ti\n0.150414 0.478019 0.566932 Ti\n0.338325 0.271449 0.939004 Ti\n0.148430 0.145022 0.560947 Ti\n0.149203 0.807797 0.561217 Ti\n0.332654 0.599782 0.933040 Ti\n0.338060 0.933749 0.938800 Ti\n0.170416 0.068457 0.070019 Ti\n0.166298 0.400043 0.067139 Ti\n0.349917 0.521408 0.433122 Ti\n0.353046 0.190321 0.435281 Ti\n0.165889 0.732896 0.066673 Ti\n0.352345 0.857086 0.433249 Ti\n0.650053 0.144702 0.567081 Ti\n0.649983 0.477939 0.566995 Ti\n0.645911 0.809277 0.565915 Ti\n0.833045 0.266787 0.932911 Ti\n0.832750 0.599824 0.932832 Ti\n0.829944 0.931990 0.933800 Ti\n0.669196 0.068383 0.066828 Ti\n0.849419 0.189004 0.433351 Ti\n0.665308 0.731766 0.065102 Ti\n0.669344 0.400834 0.066716 Ti\n0.850367 0.855022 0.429880 Ti\n0.849357 0.521747 0.433207 Ti\n0.156707 0.510603 0.750226 O\n0.148853 0.167831 0.749911 O\n0.148916 0.848102 0.750020 O\n0.275429 0.080263 0.930804 O\n0.281157 0.415051 0.934615 O\n0.096544 0.292032 0.565469 O\n0.094621 0.959695 0.569120 O\n0.096548 0.627502 0.565450 O\n0.281117 0.750610 0.934564 O\n0.147239 0.446970 0.386863 O\n0.010168 0.021710 0.110284 O\n0.146794 0.113029 0.386393 O\n0.010475 0.355600 0.113405 O\n0.010653 0.689138 0.113502 O\n0.146894 0.780487 0.386569 O\n0.352800 0.553161 0.613259 O\n0.489613 0.644499 0.886852 O\n0.352170 0.219632 0.613307 O\n0.488753 0.310870 0.886470 O\n0.352263 0.886155 0.613427 O\n0.488861 0.977215 0.886592 O\n0.405189 0.041372 0.436859 O\n0.218476 0.583270 0.062273 O\n0.218343 0.249527 0.062892 O\n0.218453 0.916953 0.062949 O\n0.405201 0.374331 0.436865 O\n0.408360 0.709322 0.438946 O\n0.342755 0.155782 0.249209 O\n0.343165 0.489642 0.250010 O\n0.343300 0.822598 0.250524 O\n0.656920 0.177316 0.749985 O\n0.656998 0.510571 0.750060 O\n0.658175 0.844476 0.750050 O\n0.593878 0.291702 0.562510 O\n0.781324 0.083002 0.937324 O\n0.781794 0.750426 0.936772 O\n0.594948 0.625782 0.563121 O\n0.781460 0.416791 0.937647 O\n0.594075 0.958323 0.562744 O\n0.647236 0.113551 0.386531 O\n0.510299 0.022584 0.113428 O\n0.510631 0.689130 0.113516 O\n0.649873 0.781629 0.389760 O\n0.510206 0.355128 0.113333 O\n0.647243 0.446820 0.386510 O\n0.852598 0.219442 0.613161 O\n0.989371 0.310799 0.886790 O\n0.860618 0.890299 0.620644 O\n0.989944 0.976549 0.879372 O\n0.852571 0.553172 0.613142 O\n0.989476 0.644579 0.886891 O\n0.718027 0.249737 0.062853 O\n0.905961 0.374816 0.437461 O\n0.905775 0.041150 0.437286 O\n0.718272 0.583518 0.063065 O\n0.719486 0.916499 0.061253 O\n0.905556 0.708376 0.437125 O\n0.842737 0.155529 0.249448 O\n0.843858 0.823395 0.250989 O\n0.842788 0.489231 0.249626 O\n",
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"elements": [
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],
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"volume": 1124.2094542785114,
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{
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"structure_string": "Mg1 Al4 H12 O12\n1.0\n-4.148666 2.630391 4.946145\n4.785708 -1.959090 5.752910\n4.088947 2.156671 -6.340248\nMg Al H O\n1 4 12 12\ndirect\n0.789872 0.119270 0.419899 Mg\n0.397860 0.815248 0.261056 Al\n0.545919 0.154780 0.709809 Al\n0.944959 0.670729 0.599101 Al\n0.042194 0.344854 0.347228 Al\n0.010565 0.032676 0.781770 H\n0.933654 0.990394 0.188206 H\n0.638707 0.499324 0.922884 H\n0.340189 0.442297 0.122851 H\n0.155554 0.703891 0.446417 H\n0.171399 0.437042 0.789673 H\n0.254152 0.142418 0.226036 H\n0.626170 0.827092 0.691524 H\n0.543274 0.745945 0.042147 H\n0.404202 0.229558 0.942314 H\n0.161957 0.248035 0.869843 H\n0.812744 0.591884 0.803696 H\n0.871363 0.906762 0.588990 O\n0.065923 0.093551 0.391667 O\n0.508519 0.415096 0.712186 O\n0.488360 0.581956 0.250942 O\n0.002904 0.604136 0.382689 O\n0.989789 0.420956 0.577837 O\n0.447401 0.088908 0.371147 O\n0.439081 0.866857 0.543727 O\n0.407214 0.819706 0.010803 O\n0.586565 0.208084 0.992303 O\n0.994365 0.234553 0.065440 O\n0.948829 0.708372 0.872494 O\n",
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"formula_full": "Mg1 Al4 H12 O12",
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{
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"structure_string": "Mg1 V1 Cr2 Fe3 P6 O24\n1.0\n8.707731 -0.053465 0.118316\n4.370426 -7.481865 0.038186\n4.240707 -2.545118 -7.111422\nMg V Cr Fe P O\n1 1 2 3 6 24\ndirect\n0.241310 0.257624 0.247708 Mg\n0.608496 0.127011 0.132556 V\n0.019434 0.999275 0.987373 Cr\n0.486533 0.505111 0.503716 Cr\n0.049064 0.644176 0.655231 Fe\n0.442095 0.854868 0.853454 Fe\n0.886051 0.365159 0.377265 Fe\n0.264845 0.254101 0.539256 P\n0.256021 0.948203 0.249565 P\n0.255789 0.551215 0.943040 P\n0.746443 0.456490 0.044895 P\n0.745068 0.040211 0.754178 P\n0.733508 0.748034 0.469894 P\n0.081505 0.112868 0.308762 O\n0.084767 0.504935 0.102253 O\n0.089426 0.312228 0.490719 O\n0.255128 0.101384 0.732702 O\n0.431040 0.198907 0.370641 O\n0.279922 0.423927 0.545896 O\n0.237948 0.928972 0.090921 O\n0.280698 0.753503 0.412445 O\n0.573572 0.596114 0.981840 O\n0.277390 0.555751 0.749752 O\n0.793352 0.247918 0.062402 O\n0.579484 0.975270 0.849695 O\n0.422727 0.006432 0.192324 O\n0.237573 0.749014 0.918519 O\n0.696319 0.456908 0.245793 O\n0.427725 0.378290 0.002242 O\n0.690505 0.243078 0.604099 O\n0.791111 0.057007 0.899472 O\n0.689671 0.594092 0.467116 O\n0.563131 0.841968 0.605468 O\n0.772197 0.892772 0.266892 O\n0.913263 0.661237 0.521418 O\n0.922080 0.505959 0.905332 O\n0.924806 0.899989 0.665164 O\n",
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{
"id": "mp-1177690",
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"structure_string": "Li12 Cr4 P4 C4 O28\n1.0\n4.978185 0.000000 0.000000\n-0.703417 8.634560 0.000000\n-0.044988 -0.041424 12.944646\nLi Cr P C O\n12 4 4 4 28\ndirect\n0.232227 0.111145 0.127304 Li\n0.227937 0.111721 0.631017 Li\n0.743772 0.274590 0.517569 Li\n0.736256 0.276987 0.242435 Li\n0.761142 0.280859 0.733962 Li\n0.227899 0.355408 0.868402 Li\n0.248473 0.718362 0.980935 Li\n0.254560 0.724932 0.267203 Li\n0.261838 0.728542 0.490307 Li\n0.257498 0.721795 0.762228 Li\n0.770234 0.892232 0.379152 Li\n0.770597 0.890819 0.868155 Li\n0.758450 0.250361 0.987132 Cr\n0.203797 0.333248 0.375832 Cr\n0.791778 0.664909 0.126297 Cr\n0.796540 0.664873 0.625176 Cr\n0.269032 0.412330 0.126412 P\n0.276438 0.409272 0.627062 P\n0.722409 0.589039 0.375637 P\n0.717379 0.584597 0.874963 P\n0.295904 0.031505 0.373067 C\n0.290615 0.036768 0.881350 C\n0.705122 0.967263 0.625730 C\n0.709503 0.966503 0.121336 C\n0.038766 0.059511 0.881986 O\n0.043981 0.054450 0.373055 O\n0.626886 0.107434 0.113138 O\n0.621433 0.105541 0.626329 O\n0.474034 0.151956 0.370269 O\n0.470290 0.155891 0.883850 O\n0.161920 0.312358 0.531772 O\n0.158471 0.316994 0.031074 O\n0.153702 0.311908 0.218943 O\n0.167075 0.311906 0.719474 O\n0.812560 0.422435 0.375556 O\n0.817227 0.419470 0.872193 O\n0.589873 0.419115 0.624571 O\n0.581237 0.419097 0.129228 O\n0.410430 0.581133 0.375549 O\n0.406556 0.574668 0.874419 O\n0.181917 0.579747 0.127418 O\n0.186713 0.577065 0.626255 O\n0.838769 0.688254 0.468699 O\n0.836921 0.687830 0.282678 O\n0.832781 0.685052 0.782766 O\n0.831574 0.682865 0.968957 O\n0.530758 0.849662 0.128188 O\n0.529319 0.845503 0.624172 O\n0.377100 0.892652 0.375753 O\n0.371059 0.896920 0.875878 O\n0.961416 0.946716 0.122130 O\n0.957829 0.945806 0.627037 O\n",
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"formula_full": "Li12 Cr4 P4 C4 O28",
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{
"id": "mp-1302307",
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"structure_string": "Li4 Fe4 C6 O18\n1.0\n0.184325 4.871088 3.610576\n-4.846178 -4.866079 3.348833\n5.219651 -4.867484 3.860294\nLi Fe C O\n4 4 6 18\ndirect\n0.127447 0.140300 0.586486 Li\n0.127565 0.646610 0.081611 Li\n0.726837 0.841373 0.281969 Li\n0.726496 0.344969 0.784548 Li\n0.596769 0.537111 0.059322 Fe\n0.926627 0.490151 0.434818 Fe\n0.921750 0.993269 0.931395 Fe\n0.593600 0.039448 0.554032 Fe\n0.247689 0.862691 0.382020 C\n0.246896 0.368393 0.881049 C\n0.471954 0.430580 0.441902 C\n0.468521 0.933297 0.941770 C\n0.873415 0.227942 0.241768 C\n0.873601 0.731153 0.739627 C\n0.066759 0.759438 0.303437 O\n0.064708 0.264277 0.803026 O\n0.268698 0.423712 0.464750 O\n0.265276 0.925198 0.966870 O\n0.890119 0.109209 0.157192 O\n0.889538 0.613218 0.653648 O\n0.231218 0.971691 0.481829 O\n0.230452 0.476476 0.981494 O\n0.456746 0.861094 0.368413 O\n0.454916 0.367822 0.864483 O\n0.593287 0.324284 0.541900 O\n0.590254 0.825154 0.038810 O\n0.869137 0.188177 0.406149 O\n0.863927 0.689194 0.903132 O\n0.575559 0.048081 0.822768 O\n0.580694 0.543245 0.322011 O\n0.868963 0.901834 0.676976 O\n0.863565 0.397101 0.177284 O\n",
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],
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{
"id": "mp-761049",
"created_at": "2022-09-04T14:39:36.944047Z",
"structure_string": "Li18 V6 P16 O58\n1.0\n9.914841 0.000000 0.000000\n-4.944654 8.595470 0.000000\n-0.005735 -0.057876 13.753905\nLi V P O\n18 6 16 58\ndirect\n0.760306 0.098181 0.073563 Li\n0.905809 0.242823 0.563164 Li\n0.336222 0.100221 0.562187 Li\n0.656853 0.316591 0.376767 Li\n0.666548 0.334935 0.880503 Li\n0.333091 0.228726 0.066451 Li\n0.898618 0.666194 0.065262 Li\n0.236574 0.329690 0.433150 Li\n0.770095 0.659611 0.567844 Li\n0.098337 0.331827 0.937918 Li\n0.668342 0.765298 0.937949 Li\n0.325234 0.660587 0.625457 Li\n0.344223 0.683614 0.120901 Li\n0.104194 0.773874 0.433369 Li\n0.559955 0.011496 0.233964 Li\n0.233755 0.902518 0.939998 Li\n0.003855 0.998282 0.007371 Li\n0.046895 0.017034 0.498207 Li\n0.434497 0.431424 0.246264 V\n0.564783 0.563635 0.750396 V\n0.999875 0.435216 0.750910 V\n0.998263 0.565191 0.248531 V\n0.655458 0.895167 0.430736 V\n0.432386 0.000075 0.751747 V\n0.774177 0.090298 0.843806 P\n0.916212 0.229110 0.346240 P\n0.320053 0.091641 0.344723 P\n0.671583 0.338054 0.122305 P\n0.666550 0.331837 0.623045 P\n0.315496 0.226652 0.845575 P\n0.225907 0.314708 0.655853 P\n0.910588 0.684510 0.844433 P\n0.088148 0.314867 0.155110 P\n0.772565 0.680572 0.339883 P\n0.681855 0.773992 0.152681 P\n0.329651 0.658757 0.380931 P\n0.333670 0.666847 0.875999 P\n0.676758 0.906452 0.656347 P\n0.089696 0.774701 0.654775 P\n0.226091 0.907250 0.155114 P\n0.753348 0.998477 0.560932 O\n0.756227 0.078121 0.349646 O\n0.993496 0.223555 0.066702 O\n0.922418 0.249514 0.844672 O\n0.629833 0.109407 0.833244 O\n0.684880 0.200784 0.158322 O\n0.479601 0.108008 0.343307 O\n0.221622 0.000892 0.067412 O\n0.325917 0.077417 0.845818 O\n0.810826 0.324139 0.662605 O\n0.891540 0.369126 0.335860 O\n0.514221 0.187933 0.661530 O\n0.670502 0.350833 0.012572 O\n0.668972 0.334352 0.513360 O\n0.515021 0.326529 0.161755 O\n0.890451 0.520502 0.833091 O\n0.811353 0.494905 0.164484 O\n0.326168 0.250600 0.341479 O\n0.213907 0.213797 0.750087 O\n0.227232 0.222724 0.566825 O\n0.225713 0.230543 0.934021 O\n0.479177 0.369558 0.834185 O\n0.674399 0.484275 0.663138 O\n0.247449 0.325704 0.153258 O\n0.629195 0.519207 0.335361 O\n0.922966 0.675038 0.348116 O\n0.000643 0.213186 0.250947 O\n0.010428 0.233637 0.435524 O\n0.997462 0.774139 0.565485 O\n0.078052 0.327654 0.655497 O\n0.370268 0.477875 0.665092 O\n0.750602 0.673193 0.843647 O\n0.321998 0.509541 0.339695 O\n0.519617 0.627477 0.167428 O\n0.770472 0.762723 0.065231 O\n0.763960 0.773583 0.431007 O\n0.786160 0.785100 0.249384 O\n0.673180 0.750778 0.652460 O\n0.189190 0.514850 0.835814 O\n0.107321 0.478474 0.166911 O\n0.485560 0.675197 0.835286 O\n0.333994 0.664528 0.985439 O\n0.345903 0.668487 0.491067 O\n0.484403 0.805844 0.343154 O\n0.108277 0.630070 0.663793 O\n0.188185 0.671442 0.344751 O\n0.671326 0.919663 0.153270 O\n0.787970 0.006354 0.743502 O\n0.770573 0.992857 0.929428 O\n0.513765 0.884672 0.667777 O\n0.324780 0.811309 0.837790 O\n0.364590 0.883250 0.160505 O\n0.071014 0.751218 0.158060 O\n0.003962 0.774220 0.933098 O\n0.999511 0.785688 0.749191 O\n0.249590 0.923317 0.654711 O\n0.218965 0.001794 0.433194 O\n0.218672 0.999783 0.250644 O\n",
"nsites": 98,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.626687670014616,
"density_atomic": 0.0836073912305281,
"volume": 1172.1451723064483,
"volume_molar": 7.202880835493761,
"formula_full": "Li18 V6 P16 O58",
"formula_reduced": "Li9V3P8O29",
"formula_anonymous": "A3B8C9D29",
"energy": -728.31917346,
"energy_per_atom": -7.431828300612245,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -678.27317346,
"band_gap": 1.5394,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.000915,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.108000Z",
"spacegroup": 1
}
]
}