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{
"id": "mp-1183650",
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{
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"updated_at": "2021-11-28T01:37:29.576000Z",
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},
{
"id": "mp-1881105",
"created_at": "2022-09-04T14:46:23.910913Z",
"structure_string": "La1 Cr1 Ni1 O6\n1.0\n5.328331 0.165823 0.033932\n0.171155 5.579590 -0.164312\n-2.563250 2.494592 3.697122\nLa Cr Ni O\n1 1 1 6\ndirect\n0.750418 0.278692 0.492198 La\n0.997694 0.566231 0.960849 Cr\n0.499226 0.015069 0.995453 Ni\n0.297644 0.250007 0.484403 O\n0.214338 0.296402 0.965893 O\n0.794631 0.686861 0.084482 O\n0.214743 0.777284 0.959912 O\n0.776117 0.226541 0.033603 O\n0.715427 0.744325 0.523620 O\n",
"nsites": 9,
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"elements": [
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"volume": 112.56380284348172,
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"formula_reduced": "LaCrNiO6",
"formula_anonymous": "ABCD6",
"energy": -67.20737196,
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"spacegroup": 1
},
{
"id": "mp-1233386",
"created_at": "2022-09-04T14:46:23.769340Z",
"structure_string": "Ca1 Mn9 Cd1 O10\n1.0\n-4.284773 2.374463 2.833137\n1.818659 -4.802055 7.937097\n4.342124 2.739039 2.636397\nCa Mn Cd O\n1 9 1 10\ndirect\n0.879408 0.477497 0.336908 Ca\n0.398196 0.311847 0.343857 Mn\n0.040417 0.062836 0.866728 Mn\n0.389300 0.965540 0.420468 Mn\n0.239762 0.704660 0.142224 Mn\n0.908795 0.149570 0.348796 Mn\n0.490158 0.218596 0.866284 Mn\n0.432921 0.567880 0.742964 Mn\n0.978244 0.391032 0.864309 Mn\n0.905824 0.779548 0.569628 Mn\n0.627217 0.835787 0.005560 Cd\n0.720158 0.977410 0.298009 O\n0.683719 0.338960 0.096341 O\n0.776019 0.240310 0.629967 O\n0.759716 0.580970 0.612092 O\n0.197162 0.167503 0.115566 O\n0.242001 0.762742 0.463111 O\n0.978140 0.852541 0.879817 O\n0.293528 0.101762 0.624620 O\n0.253821 0.407039 0.619572 O\n0.186445 0.504408 0.081750 O\n",
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"volume": 291.0321030428054,
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"formula_full": "Ca1 Mn9 Cd1 O10",
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"formula_anonymous": "ABC9D10",
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"updated_at": "2021-11-28T01:37:31.755000Z",
"spacegroup": 1
},
{
"id": "mp-1221813",
"created_at": "2022-09-04T14:46:23.773161Z",
"structure_string": "Mn1 Cr4 Cd1 S8\n1.0\n0.000000 5.121319 5.121319\n5.121319 0.000000 5.121319\n5.121319 5.121319 0.000000\nMn Cr Cd S\n1 4 1 8\ndirect\n0.500000 0.500000 0.500000 Mn\n0.625678 0.124774 0.124774 Cr\n0.124774 0.625678 0.124774 Cr\n0.124774 0.124774 0.625678 Cr\n0.124774 0.124774 0.124774 Cr\n0.750000 0.750000 0.750000 Cd\n0.326526 0.891158 0.891158 S\n0.891158 0.326526 0.891158 S\n0.891158 0.891158 0.326526 S\n0.891158 0.891158 0.891158 S\n0.908143 0.363952 0.363952 S\n0.363952 0.908143 0.363952 S\n0.363952 0.363952 0.908143 S\n0.363952 0.363952 0.363952 S\n",
"nsites": 14,
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"elements": [
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"S"
],
"chemical_system": "Cd-Cr-Mn-S",
"density": 3.9056198975230214,
"density_atomic": 0.0521137775872946,
"volume": 268.64297021164737,
"volume_molar": 11.55575557713591,
"formula_full": "Mn1 Cr4 Cd1 S8",
"formula_reduced": "MnCr4CdS8",
"formula_anonymous": "ABC4D8",
"energy": -95.55793741,
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"spacegroup": 216
},
{
"id": "mp-569679",
"created_at": "2022-09-04T14:46:22.319446Z",
"structure_string": "Zn2 Se2\n1.0\n4.107702 0.000000 0.000000\n0.000000 4.107702 0.000000\n0.000000 0.000000 6.070350\nZn Se\n2 2\ndirect\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.000000 Zn\n0.000000 0.500000 0.246280 Se\n0.500000 0.000000 0.753720 Se\n",
"nsites": 4,
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"elements": [
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"density": 4.681030279805861,
"density_atomic": 0.039052460371069804,
"volume": 102.42632505078255,
"volume_molar": 15.420643674633167,
"formula_full": "Zn2 Se2",
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"energy": -12.67755519,
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"updated_at": "2021-11-28T01:37:33.105000Z",
"spacegroup": 129
},
{
"id": "mp-1518694",
"created_at": "2022-09-04T14:46:23.067650Z",
"structure_string": "Sr4 Tb4 Eu4 Co4 O24\n1.0\n9.385781 0.000000 0.000000\n0.000000 9.357477 0.000000\n0.000000 0.000000 9.411782\nSr Tb Eu Co O\n4 4 4 4 24\ndirect\n-0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 0.500000 Sr\n0.500000 0.500000 -0.000000 Sr\n0.500000 0.000000 -0.000000 Sr\n0.250540 0.249340 0.249621 Tb\n0.749460 0.750660 0.249621 Tb\n0.749460 0.249340 0.750379 Tb\n0.250540 0.750660 0.750379 Tb\n-0.000000 0.500000 -0.000000 Eu\n-0.000000 0.000000 0.500000 Eu\n-0.000000 0.000000 -0.000000 Eu\n0.500000 0.500000 0.500000 Eu\n0.746452 0.750702 0.749155 Co\n0.253548 0.249298 0.749155 Co\n0.253548 0.750702 0.250845 Co\n0.746452 0.249298 0.250845 Co\n0.979704 0.226414 0.269769 O\n0.020296 0.773586 0.269769 O\n0.020296 0.226414 0.730231 O\n0.979704 0.773586 0.730231 O\n0.266484 0.978672 0.229085 O\n0.266484 0.021328 0.770915 O\n0.733516 0.021328 0.229085 O\n0.733516 0.978672 0.770915 O\n0.223974 0.271657 0.979456 O\n0.776026 0.271657 0.020544 O\n0.223974 0.728343 0.020544 O\n0.776026 0.728343 0.979456 O\n0.522196 0.271906 0.232072 O\n0.477804 0.728094 0.232072 O\n0.477804 0.271906 0.767928 O\n0.522196 0.728094 0.767928 O\n0.229510 0.520891 0.269741 O\n0.229510 0.479109 0.730259 O\n0.770490 0.479109 0.269741 O\n0.770490 0.520891 0.730259 O\n0.269721 0.230255 0.521147 O\n0.730279 0.230255 0.478853 O\n0.269721 0.769745 0.478853 O\n0.730279 0.769745 0.521147 O\n",
"nsites": 40,
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"elements": [
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],
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"density": 4.447108868616777,
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"volume": 826.6107408665583,
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"formula_full": "Sr4 Tb4 Eu4 Co4 O24",
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"energy": -276.46123769,
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"spacegroup": 16
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{
"id": "mp-1175941",
"created_at": "2022-09-04T14:46:23.826321Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.869353 0.000000 0.000000\n-2.913770 5.159065 0.000000\n-0.035487 -1.895227 9.567307\nLi Mn Co O\n9 2 5 16\ndirect\n0.869014 0.254175 0.733030 Li\n0.500000 0.000000 0.500000 Li\n0.130986 0.745825 0.266970 Li\n0.750743 0.500132 0.999911 Li\n0.374035 0.254064 0.742478 Li\n0.000000 0.000000 0.500000 Li\n0.625965 0.745936 0.257522 Li\n0.249257 0.499868 0.000089 Li\n0.000000 0.500000 0.500000 Li\n0.749891 0.000044 0.999327 Mn\n0.250109 0.999956 0.000673 Mn\n0.876998 0.746633 0.738399 Co\n0.123002 0.253367 0.261601 Co\n0.361584 0.733685 0.738088 Co\n0.500000 0.500000 0.500000 Co\n0.638416 0.266315 0.261912 Co\n0.050950 0.105570 0.888942 O\n0.679416 0.868893 0.626957 O\n0.318476 0.601763 0.373245 O\n0.924314 0.346275 0.122727 O\n0.550469 0.103145 0.888144 O\n0.184182 0.880928 0.639482 O\n0.800354 0.603997 0.368989 O\n0.419451 0.341118 0.122016 O\n0.681524 0.398237 0.626755 O\n0.320584 0.131107 0.373043 O\n0.949050 0.894430 0.111058 O\n0.580549 0.658882 0.877984 O\n0.199646 0.396003 0.631011 O\n0.815818 0.119072 0.360518 O\n0.449531 0.896855 0.111856 O\n0.075686 0.653725 0.877273 O\n",
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],
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"density": 4.144167829460724,
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"volume": 289.7016306402247,
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"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -207.99102851,
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"spacegroup": 2
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{
"id": "mp-1024072",
"created_at": "2022-09-04T14:46:23.841758Z",
"structure_string": "Na8 Zn12 S16\n1.0\n6.855495 0.000000 0.000000\n0.000000 7.765590 0.000000\n0.000000 0.000000 14.131416\nNa Zn S\n8 12 16\ndirect\n0.037289 0.615257 0.101014 Na\n0.537289 0.384743 0.398986 Na\n0.962711 0.884743 0.601014 Na\n0.462711 0.115257 0.898986 Na\n0.962711 0.384743 0.898986 Na\n0.462711 0.615257 0.601014 Na\n0.037289 0.115257 0.398986 Na\n0.537289 0.884743 0.101014 Na\n0.215435 0.842164 0.798042 Zn\n0.715435 0.157836 0.701958 Zn\n0.784565 0.657836 0.298042 Zn\n0.284565 0.342164 0.201958 Zn\n0.784565 0.157836 0.201958 Zn\n0.284565 0.842164 0.298042 Zn\n0.215435 0.342164 0.701958 Zn\n0.715435 0.657836 0.798042 Zn\n0.000000 0.000000 0.000000 Zn\n0.500000 0.000000 0.500000 Zn\n0.000000 0.500000 0.500000 Zn\n0.500000 0.500000 0.000000 Zn\n0.746085 0.665907 0.964603 S\n0.246085 0.334093 0.535397 S\n0.253915 0.834093 0.464603 S\n0.753915 0.165907 0.035397 S\n0.253915 0.334093 0.035397 S\n0.753915 0.665907 0.464603 S\n0.746085 0.165907 0.535397 S\n0.246085 0.834093 0.964603 S\n0.964047 0.883964 0.231144 S\n0.464047 0.116036 0.268856 S\n0.035953 0.616036 0.731144 S\n0.535953 0.383964 0.768856 S\n0.035953 0.116036 0.768856 S\n0.535953 0.883964 0.731144 S\n0.964047 0.383964 0.268856 S\n0.464047 0.616036 0.231144 S\n",
"nsites": 36,
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"elements": [
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"density": 3.27083863692744,
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"volume": 752.3136766231152,
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"formula_full": "Na8 Zn12 S16",
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"energy": -129.76795006,
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"updated_at": "2021-11-28T01:37:34.812000Z",
"spacegroup": 61
},
{
"id": "mp-1176216",
"created_at": "2022-09-04T14:46:23.845420Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n3.032176 0.000000 0.000000\n-1.295181 4.976252 0.000000\n-1.024584 -0.717324 19.533403\nLi Mn Co O\n9 2 5 16\ndirect\n0.308459 0.559764 0.063821 Li\n0.937647 0.687911 0.187666 Li\n0.569830 0.810180 0.313579 Li\n0.186899 0.929877 0.436724 Li\n0.813701 0.069976 0.563045 Li\n0.432695 0.192832 0.685421 Li\n0.052685 0.306001 0.812936 Li\n0.697505 0.442674 0.937347 Li\n0.499742 0.499108 0.499358 Li\n0.994931 0.999811 0.000617 Mn\n0.755815 0.749623 0.747918 Mn\n0.628325 0.124569 0.127368 Co\n0.255093 0.250713 0.252081 Co\n0.883155 0.379925 0.380043 Co\n0.111559 0.621037 0.618553 Co\n0.374420 0.874826 0.874331 Co\n0.679288 0.266870 0.035862 O\n0.266942 0.389562 0.160964 O\n0.888248 0.506202 0.287367 O\n0.545192 0.628938 0.403554 O\n0.160622 0.776735 0.540438 O\n0.796093 0.884970 0.656836 O\n0.441743 0.020298 0.783641 O\n0.004858 0.136490 0.908591 O\n0.991421 0.862710 0.092860 O\n0.606296 0.982782 0.217035 O\n0.196419 0.115337 0.341401 O\n0.841001 0.223739 0.458116 O\n0.449715 0.372137 0.595438 O\n0.078239 0.490810 0.711538 O\n0.743229 0.612123 0.840229 O\n0.308228 0.731472 0.965325 O\n",
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],
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