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{
"id": "mp-1519691",
"created_at": "2022-09-04T14:48:17.455317Z",
"structure_string": "Ba1 Na1 La1 W1 O6\n1.0\n-0.000000 -4.323739 -4.323739\n4.323739 0.000000 -4.323739\n4.323739 -4.323739 -0.000000\nBa Na La W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Na\n-0.000000 -0.000000 0.000000 La\n0.500000 0.500000 0.500000 W\n0.726236 0.273764 0.273764 O\n0.273764 0.726236 0.726236 O\n0.726236 0.273764 0.726236 O\n0.273764 0.726236 0.273764 O\n0.726236 0.726236 0.273764 O\n0.273764 0.273764 0.726236 O\n",
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{
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{
"id": "mp-775258",
"created_at": "2022-09-04T14:48:17.463392Z",
"structure_string": "Li8 Mn2 Fe6 B8 O24\n1.0\n5.242123 0.000000 0.000000\n0.133936 6.024499 0.000000\n0.136414 2.356123 15.962138\nLi Mn Fe B O\n8 2 6 8 24\ndirect\n0.842650 0.815901 0.138300 Li\n0.157350 0.184099 0.861700 Li\n0.651619 0.934821 0.612824 Li\n0.348381 0.065179 0.387176 Li\n0.655463 0.438795 0.108278 Li\n0.344537 0.561205 0.891722 Li\n0.847935 0.316958 0.639763 Li\n0.152065 0.683042 0.360237 Li\n0.670470 0.520305 0.291642 Mn\n0.329530 0.479695 0.708358 Mn\n0.662963 0.022873 0.792358 Fe\n0.170408 0.780852 0.536836 Fe\n0.337037 0.977127 0.207642 Fe\n0.162630 0.273619 0.042603 Fe\n0.829592 0.219148 0.463164 Fe\n0.837370 0.726381 0.957397 Fe\n0.327106 0.789809 0.045913 B\n0.830137 0.036112 0.296387 B\n0.672894 0.210191 0.954087 B\n0.169863 0.963888 0.703613 B\n0.829281 0.535535 0.797818 B\n0.327747 0.286885 0.544633 B\n0.170719 0.464465 0.202182 B\n0.672253 0.713115 0.455367 B\n0.587084 0.762969 0.055920 O\n0.182263 0.917775 0.096010 O\n0.704112 0.928006 0.238233 O\n0.295888 0.071994 0.761767 O\n0.791782 0.828215 0.512822 O\n0.817737 0.082225 0.903990 O\n0.313601 0.835261 0.653698 O\n0.089507 0.009047 0.306829 O\n0.412916 0.237031 0.944080 O\n0.910493 0.990953 0.693171 O\n0.686399 0.164739 0.346302 O\n0.208218 0.171785 0.487178 O\n0.797125 0.319425 0.012028 O\n0.320142 0.334525 0.153662 O\n0.088718 0.511118 0.810831 O\n0.587496 0.263254 0.557735 O\n0.911282 0.488882 0.189169 O\n0.679858 0.665475 0.846338 O\n0.181492 0.420088 0.591984 O\n0.202875 0.680575 0.987972 O\n0.711488 0.426427 0.738572 O\n0.288512 0.573573 0.261428 O\n0.818508 0.579912 0.408016 O\n0.412504 0.736746 0.442265 O\n",
"nsites": 48,
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],
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"formula_full": "Li8 Mn2 Fe6 B8 O24",
"formula_reduced": "Li4MnFe3(BO3)4",
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"spacegroup": 2
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{
"id": "mp-753185",
"created_at": "2022-09-04T14:48:17.467285Z",
"structure_string": "Li3 Fe5 Ni2 O12\n1.0\n4.409038 2.610284 0.000000\n-4.409038 2.610284 0.000000\n0.000000 1.455391 9.589246\nLi Fe Ni O\n3 5 2 12\ndirect\n0.670153 0.850630 0.746413 Li\n0.149370 0.329847 0.253587 Li\n0.082667 0.917333 0.500000 Li\n0.921124 0.078876 0.000000 Fe\n0.579940 0.420060 0.000000 Fe\n0.426845 0.573155 0.500000 Fe\n0.496503 0.996341 0.254310 Fe\n0.003659 0.503497 0.745690 Fe\n0.746685 0.253315 0.500000 Ni\n0.244676 0.755324 0.000000 Ni\n0.855255 0.348870 0.121862 O\n0.651130 0.144745 0.878138 O\n0.931837 0.765808 0.880064 O\n0.720605 0.536960 0.608022 O\n0.463040 0.279395 0.391978 O\n0.771986 0.983579 0.385875 O\n0.547964 0.731808 0.116040 O\n0.234192 0.068163 0.119936 O\n0.369668 0.821590 0.622030 O\n0.268192 0.452036 0.883960 O\n0.016421 0.228014 0.614124 O\n0.178410 0.630332 0.377970 O\n",
"nsites": 22,
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"formula_full": "Li3 Fe5 Ni2 O12",
"formula_reduced": "Li3Fe5(NiO6)2",
"formula_anonymous": "A2B3C5D12",
"energy": -154.34786351,
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"spacegroup": 5
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{
"id": "mp-12341",
"created_at": "2022-09-04T14:48:17.471055Z",
"structure_string": "Cs2 Pr2 Zn2 Te6\n1.0\n2.274605 -8.670176 0.000000\n2.274605 8.670176 0.000000\n0.000000 0.000000 12.117417\nCs Pr Zn Te\n2 2 2 6\ndirect\n0.253526 0.746474 0.750000 Cs\n0.746474 0.253526 0.250000 Cs\n0.000000 0.000000 0.000000 Pr\n0.000000 0.000000 0.500000 Pr\n0.535012 0.464988 0.750000 Zn\n0.464988 0.535012 0.250000 Zn\n0.621218 0.378782 0.567044 Te\n0.378782 0.621218 0.432956 Te\n0.060735 0.939265 0.250000 Te\n0.939265 0.060735 0.750000 Te\n0.621218 0.378782 0.932956 Te\n0.378782 0.621218 0.067044 Te\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Cs-Pr-Te-Zn",
"density": 5.0171332181600174,
"density_atomic": 0.025107720981697022,
"volume": 477.94063064296984,
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"formula_full": "Cs2 Pr2 Zn2 Te6",
"formula_reduced": "CsPrZnTe3",
"formula_anonymous": "ABCD3",
"energy": -48.488545720000005,
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{
"id": "mp-637255",
"created_at": "2022-09-04T14:48:17.498253Z",
"structure_string": "Ti8 Sn12\n1.0\n2.996060 -10.050837 0.000000\n2.996060 10.050837 0.000000\n0.000000 0.000000 7.058460\nTi Sn\n8 12\ndirect\n0.080806 0.919194 0.951947 Ti\n0.586698 0.913302 0.750000 Ti\n0.913302 0.586698 0.250000 Ti\n0.413302 0.086698 0.250000 Ti\n0.580806 0.419194 0.548053 Ti\n0.086698 0.413302 0.750000 Ti\n0.919194 0.080806 0.048053 Ti\n0.419194 0.580806 0.451947 Ti\n0.224605 0.775395 0.927051 Sn\n0.877971 0.122029 0.425954 Sn\n0.724605 0.275395 0.572949 Sn\n0.275395 0.724605 0.427051 Sn\n0.770695 0.729305 0.250000 Sn\n0.122029 0.877971 0.574046 Sn\n0.377971 0.622029 0.074046 Sn\n0.729305 0.770695 0.750000 Sn\n0.775395 0.224605 0.072949 Sn\n0.270695 0.229305 0.250000 Sn\n0.229305 0.270695 0.750000 Sn\n0.622029 0.377971 0.925954 Sn\n",
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"elements": [
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"density": 7.060316034195675,
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"volume": 425.10155135038355,
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"formula_full": "Ti8 Sn12",
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{
"id": "mp-746820",
"created_at": "2022-09-04T14:48:17.502775Z",
"structure_string": "Ni1 H6 S2 O12\n1.0\n6.279826 0.000000 0.000000\n0.773926 6.276062 0.000000\n2.559675 2.124239 8.262801\nNi H S O\n1 6 2 12\ndirect\n0.000000 0.000000 0.000000 Ni\n0.866173 0.862266 0.441804 H\n0.133827 0.137734 0.558196 H\n0.714080 0.046724 0.287855 H\n0.285920 0.953276 0.712145 H\n0.282135 0.761511 0.142111 H\n0.717865 0.238489 0.857889 H\n0.642110 0.499765 0.557244 S\n0.357890 0.500235 0.442756 S\n0.874854 0.068762 0.235208 O\n0.125146 0.931238 0.764792 O\n0.203597 0.810961 0.055804 O\n0.796403 0.189039 0.944196 O\n0.984931 0.962976 0.358481 O\n0.015069 0.037024 0.641519 O\n0.828805 0.409741 0.449710 O\n0.171195 0.590259 0.550290 O\n0.559649 0.365092 0.721759 O\n0.440351 0.634908 0.278241 O\n0.646835 0.736590 0.546711 O\n0.353165 0.263410 0.453289 O\n",
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{
"id": "mp-1028079",
"created_at": "2022-09-04T14:48:17.510091Z",
"structure_string": "Ce1 Mg14 Zn1\n1.0\n6.531471 0.090719 0.000000\n-3.187171 5.520341 0.000000\n0.000000 0.000000 10.286205\nCe Mg Zn\n1 14 1\ndirect\n0.148229 0.824114 0.125000 Ce\n0.162216 0.331108 0.625000 Mg\n0.166854 0.833427 0.625000 Mg\n0.642710 0.331964 0.125000 Mg\n0.665714 0.328871 0.625000 Mg\n0.642710 0.810745 0.125000 Mg\n0.665714 0.836843 0.625000 Mg\n0.337718 0.171830 0.379142 Mg\n0.337718 0.171830 0.870858 Mg\n0.337718 0.665889 0.379142 Mg\n0.337718 0.665889 0.870858 Mg\n0.846999 0.173500 0.356973 Mg\n0.846999 0.173500 0.893027 Mg\n0.830419 0.665210 0.384641 Mg\n0.830419 0.665210 0.865359 Mg\n0.200144 0.350071 0.125000 Zn\n",
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{
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{
"id": "mp-753355",
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"structure_string": "Ce5 Y2 O13\n1.0\n22.327205 -1.915455 0.000000\n22.327205 1.915455 0.000000\n22.162878 0.000000 3.313593\nCe Y O\n5 2 13\ndirect\n0.572089 0.572089 0.572089 Ce\n0.857756 0.857756 0.857756 Ce\n0.143453 0.143453 0.143453 Ce\n0.429135 0.429135 0.429135 Ce\n0.715031 0.715031 0.715031 Ce\n0.001066 0.001066 0.001066 Y\n0.283736 0.283736 0.283736 Y\n0.607043 0.607043 0.607043 O\n0.969216 0.969216 0.969216 O\n0.892501 0.892501 0.892501 O\n0.535478 0.535478 0.535478 O\n0.249696 0.249696 0.249696 O\n0.178236 0.178236 0.178236 O\n0.821167 0.821167 0.821167 O\n0.749593 0.749593 0.749593 O\n0.106850 0.106850 0.106850 O\n0.463923 0.463923 0.463923 O\n0.035981 0.035981 0.035981 O\n0.392807 0.392807 0.392807 O\n0.673808 0.673808 0.673808 O\n",
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{
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"structure_string": "Ag2 O4 F2\n1.0\n3.537258 -4.021607 0.000000\n3.537258 4.021607 0.000000\n0.000000 0.000000 4.408600\nAg O F\n2 4 2\ndirect\n0.281752 0.281752 0.000000 Ag\n0.718248 0.718248 0.500000 Ag\n0.968767 0.207950 0.711486 O\n0.031233 0.792050 0.211486 O\n0.792050 0.031233 0.788514 O\n0.207950 0.968767 0.288514 O\n0.621976 0.378024 0.250000 F\n0.378024 0.621976 0.750000 F\n",
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"updated_at": "2021-11-28T01:38:51.205000Z",
"spacegroup": 20
},
{
"id": "mp-1245203",
"created_at": "2022-09-04T14:48:17.528635Z",
"structure_string": "Sn30 O60\n1.0\n11.129205 -0.698663 0.250270\n-0.717352 10.955964 0.170645\n0.255401 0.158908 10.839975\nSn O\n30 60\ndirect\n0.960071 0.171242 0.173580 Sn\n0.391800 0.491690 0.891148 Sn\n0.933478 0.812808 0.724105 Sn\n0.432039 0.831905 0.729167 Sn\n0.023243 0.556639 0.829505 Sn\n0.717198 0.525022 0.621507 Sn\n0.417110 0.262141 0.710320 Sn\n0.682416 0.365844 0.198498 Sn\n0.028806 0.576069 0.502332 Sn\n0.545158 0.065388 0.205989 Sn\n0.813984 0.609986 0.027715 Sn\n0.337649 0.709340 0.272301 Sn\n0.248846 0.716588 0.998270 Sn\n0.562594 0.794565 0.017468 Sn\n0.414686 0.564933 0.570140 Sn\n0.215771 0.223698 0.973524 Sn\n0.990768 0.926642 0.035544 Sn\n0.150607 0.305162 0.672258 Sn\n0.889334 0.810725 0.295764 Sn\n0.709732 0.838256 0.529524 Sn\n0.241816 0.967663 0.217672 Sn\n0.273501 0.402453 0.224355 Sn\n0.911794 0.114878 0.808012 Sn\n0.599500 0.603900 0.305570 Sn\n0.214771 0.003822 0.766226 Sn\n0.226662 0.842622 0.509695 Sn\n0.012616 0.049100 0.489606 Sn\n0.628366 0.196618 0.507436 Sn\n0.687945 0.344434 0.859402 Sn\n0.887607 0.319281 0.419808 Sn\n0.709961 0.432690 0.017963 O\n0.199030 0.578252 0.885175 O\n0.330078 0.709204 0.624034 O\n0.526931 0.441089 0.241636 O\n0.861810 0.304338 0.226419 O\n0.599775 0.589028 0.505298 O\n0.189626 0.675626 0.434758 O\n0.906869 0.082626 0.004551 O\n0.550413 0.866610 0.578454 O\n0.412518 0.594158 0.385838 O\n0.323805 0.124110 0.868421 O\n0.838996 0.958623 0.724154 O\n0.504844 0.341080 0.864188 O\n0.033223 0.671986 0.666900 O\n0.326358 0.945247 0.630938 O\n0.953071 0.507589 0.998623 O\n0.272858 0.846245 0.850323 O\n0.059557 0.413248 0.432748 O\n0.953042 0.714206 0.422522 O\n0.055311 0.445044 0.686222 O\n0.113959 0.278705 0.117053 O\n0.343614 0.872848 0.354910 O\n0.081572 0.917900 0.617522 O\n0.617656 0.352977 0.644325 O\n0.761159 0.559093 0.217814 O\n0.794203 0.495231 0.782399 O\n0.002324 0.182277 0.360362 O\n0.155016 0.041841 0.071179 O\n0.855693 0.481681 0.514587 O\n0.693481 0.341311 0.388837 O\n0.278943 0.354284 0.810722 O\n0.801383 0.182383 0.532100 O\n0.102598 0.805681 0.209439 O\n0.628238 0.211737 0.115674 O\n0.246925 0.162466 0.643349 O\n0.675605 0.681649 0.960290 O\n0.513133 0.712740 0.193092 O\n0.545812 0.883853 0.854800 O\n0.334207 0.839640 0.117307 O\n0.417103 0.662443 0.961590 O\n0.042134 0.953744 0.848918 O\n0.618386 0.947379 0.103905 O\n0.768138 0.201834 0.823165 O\n0.949576 0.984301 0.215481 O\n0.006392 0.170445 0.627372 O\n0.865065 0.931555 0.452362 O\n0.330887 0.374226 0.039625 O\n0.780720 0.718847 0.642162 O\n0.149826 0.976198 0.392991 O\n0.488531 0.569533 0.738005 O\n0.937972 0.716168 0.883325 O\n0.077864 0.216221 0.844563 O\n0.245001 0.590363 0.163029 O\n0.089998 0.777845 0.077293 O\n0.336330 0.387317 0.580195 O\n0.707752 0.771197 0.354040 O\n0.374127 0.106110 0.205256 O\n0.860199 0.785702 0.111670 O\n0.498592 0.132160 0.631622 O\n0.601771 0.068601 0.376707 O\n",
"nsites": 90,
"nelements": 2,
"elements": [
"Sn",
"O"
],
"chemical_system": "O-Sn",
"density": 5.708276184701534,
"density_atomic": 0.06842873679527943,
"volume": 1315.2369050630884,
"volume_molar": 8.800601972262971,
"formula_full": "Sn30 O60",
"formula_reduced": "SnO2",
"formula_anonymous": "AB2",
"energy": -548.4229540399999,
"energy_per_atom": -6.093588378222221,
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"formation_energy": null,
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"energy_uncorrected": -538.76295404,
"band_gap": 0.6912000000000003,
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"total_magnetization": 0.0,
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"updated_at": "2021-11-28T01:38:58.120000Z",
"spacegroup": 1
}
]
}