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{
"id": "mp-31256",
"created_at": "2022-09-04T14:40:23.118346Z",
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{
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"structure_string": "K1 La1 Ti4 O12\n1.0\n0.000000 -3.887758 -3.892543\n0.000000 -3.887758 3.892543\n-7.875813 0.000000 0.000000\nK La Ti O\n1 1 4 12\ndirect\n0.001087 0.998913 0.500000 K\n0.499308 0.500692 -0.000000 La\n0.499667 0.001329 0.260266 Ti\n0.499667 0.001329 0.739734 Ti\n0.998671 0.500333 0.739734 Ti\n0.998671 0.500333 0.260266 Ti\n0.260528 0.260333 0.234553 O\n0.739667 0.739472 0.234553 O\n0.739667 0.739472 0.765447 O\n0.260528 0.260333 0.765447 O\n0.255701 0.744299 0.228038 O\n0.746812 0.253188 0.240784 O\n0.746812 0.253188 0.759216 O\n0.255701 0.744299 0.771962 O\n0.505941 0.011561 -0.000000 O\n0.495244 0.995012 0.500000 O\n0.988439 0.494059 -0.000000 O\n0.004988 0.504756 0.500000 O\n",
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"formula_full": "K1 La1 Ti4 O12",
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"spacegroup": 38
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{
"id": "mp-1194036",
"created_at": "2022-09-04T14:40:23.128857Z",
"structure_string": "Hf6 Zn16 Cu7\n1.0\n-6.031600 -6.031600 0.000000\n-6.031600 0.000000 -6.031600\n0.000000 -6.031600 -6.031600\nHf Zn Cu\n6 16 7\ndirect\n0.692318 0.307682 0.307682 Hf\n0.692318 0.307682 0.692318 Hf\n0.692318 0.692318 0.307682 Hf\n0.307682 0.692318 0.692318 Hf\n0.307682 0.692318 0.307682 Hf\n0.307682 0.307682 0.692318 Hf\n0.641097 0.119634 0.119634 Zn\n0.119634 0.641097 0.119634 Zn\n0.119634 0.119634 0.641097 Zn\n0.119634 0.119634 0.119634 Zn\n0.358903 0.880366 0.880366 Zn\n0.880366 0.358903 0.880366 Zn\n0.880366 0.880366 0.358903 Zn\n0.880366 0.880366 0.880366 Zn\n0.998400 0.333867 0.333867 Zn\n0.333867 0.998400 0.333867 Zn\n0.333867 0.333867 0.998400 Zn\n0.333867 0.333867 0.333867 Zn\n0.001600 0.666133 0.666133 Zn\n0.666133 0.001600 0.666133 Zn\n0.666133 0.666133 0.001600 Zn\n0.666133 0.666133 0.666133 Zn\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n",
"nsites": 29,
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"elements": [
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"density": 9.695104571303398,
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"volume": 438.8616112689921,
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"formula_full": "Hf6 Zn16 Cu7",
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"energy": -114.41880035,
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"spacegroup": 225
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{
"id": "mp-1186303",
"created_at": "2022-09-04T14:40:23.133042Z",
"structure_string": "Nd2 Cd6\n1.0\n3.393147 -5.877103 0.000000\n3.393147 5.877103 0.000000\n0.000000 0.000000 5.055897\nNd Cd\n2 6\ndirect\n0.666667 0.333333 0.250000 Nd\n0.333333 0.666667 0.750000 Nd\n0.839269 0.160731 0.750000 Cd\n0.321462 0.160731 0.750000 Cd\n0.839269 0.678538 0.750000 Cd\n0.160731 0.839269 0.250000 Cd\n0.678538 0.839269 0.250000 Cd\n0.160731 0.321462 0.250000 Cd\n",
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"volume": 201.6481260395527,
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"formula_full": "Nd2 Cd6",
"formula_reduced": "NdCd3",
"formula_anonymous": "AB3",
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"updated_at": "2021-11-28T01:34:48.482000Z",
"spacegroup": 194
},
{
"id": "mp-12804",
"created_at": "2022-09-04T14:40:23.137043Z",
"structure_string": "Sm2 Al2 Si2\n1.0\n-2.089782 2.089782 7.269375\n2.089782 -2.089782 7.269375\n2.089782 2.089782 -7.269375\nSm Al Si\n2 2 2\ndirect\n0.170565 0.170565 0.000000 Sm\n0.920565 0.420565 0.500000 Sm\n0.586716 0.586716 0.000000 Al\n0.336716 0.836716 0.500000 Al\n0.502320 0.002320 0.500000 Si\n0.752320 0.752320 0.000000 Si\n",
"nsites": 6,
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"elements": [
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],
"chemical_system": "Al-Si-Sm",
"density": 5.372515361686374,
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"volume": 126.98693255077912,
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"formula_full": "Sm2 Al2 Si2",
"formula_reduced": "SmAlSi",
"formula_anonymous": "ABC",
"energy": -31.54089099,
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"spacegroup": 109
},
{
"id": "mp-1373205",
"created_at": "2022-09-04T14:40:23.148562Z",
"structure_string": "Mn4 Nb8 Zn6 O32\n1.0\n5.190112 0.067401 -0.037254\n0.132420 11.200334 -3.987354\n-0.023365 -0.331082 10.437075\nMn Nb Zn O\n4 8 6 32\ndirect\n0.753792 0.822697 0.005833 Mn\n0.242224 0.174758 0.002830 Mn\n0.753769 0.322599 0.005998 Mn\n0.242057 0.674665 0.002871 Mn\n0.745361 0.138778 0.222974 Nb\n0.745165 0.638853 0.222922 Nb\n0.760713 0.017826 0.748090 Nb\n0.760590 0.517798 0.748076 Nb\n0.268231 0.363740 0.780817 Nb\n0.268306 0.863724 0.780793 Nb\n0.240183 0.478677 0.252824 Nb\n0.240250 0.978632 0.252769 Nb\n0.767338 0.203363 0.534272 Zn\n0.767339 0.703357 0.534265 Zn\n0.223395 0.287629 0.444526 Zn\n0.223338 0.787697 0.444550 Zn\n0.279896 0.059755 0.564559 Zn\n0.279821 0.559727 0.564599 Zn\n0.069702 0.085649 0.132598 O\n0.069612 0.585638 0.132628 O\n0.422106 0.032888 0.867759 O\n0.422062 0.532884 0.867764 O\n0.940866 0.411186 0.863879 O\n0.940874 0.911181 0.863866 O\n0.584533 0.466704 0.135208 O\n0.584553 0.966687 0.135172 O\n0.553352 0.213418 0.114251 O\n0.553311 0.713485 0.114097 O\n0.920334 0.163881 0.894985 O\n0.920388 0.663847 0.894947 O\n0.440269 0.289273 0.889790 O\n0.440253 0.789261 0.889760 O\n0.077371 0.333490 0.111025 O\n0.077324 0.833487 0.111001 O\n0.434093 0.138078 0.354829 O\n0.433961 0.638144 0.354786 O\n0.083476 0.464832 0.650533 O\n0.083526 0.964836 0.650496 O\n0.349732 0.416794 0.388868 O\n0.349737 0.916806 0.388849 O\n0.144328 0.227061 0.612691 O\n0.144339 0.727051 0.612686 O\n0.637798 0.099659 0.633907 O\n0.637789 0.599664 0.633901 O\n0.859484 0.269658 0.381429 O\n0.859454 0.769656 0.381419 O\n0.935748 0.044845 0.351836 O\n0.935706 0.544873 0.351869 O\n0.581497 0.361638 0.651425 O\n0.581526 0.861679 0.651458 O\n",
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"volume": 599.770810200792,
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"formula_full": "Mn4 Nb8 Zn6 O32",
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{
"id": "mp-1245656",
"created_at": "2022-09-04T14:40:23.149081Z",
"structure_string": "K2 Pd2 N2\n1.0\n8.548478 2.498692 1.829811\n-0.908571 3.602005 -0.673775\n-1.814319 4.044656 2.951685\nK Pd N\n2 2 2\ndirect\n0.465898 0.999915 0.057908 K\n0.965445 0.000028 0.057866 K\n0.215661 0.000806 0.557664 Pd\n0.715669 0.999287 0.558402 Pd\n0.215665 0.500752 0.557703 N\n0.715660 0.499213 0.058456 N\n",
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{
"id": "mp-1079239",
"created_at": "2022-09-04T14:40:26.009035Z",
"structure_string": "Ho6 Mn1 Te2\n1.0\n0.000000 0.000000 -4.081690\n-4.129010 -7.151655 0.000000\n-4.140627 7.158362 0.000000\nHo Mn Te\n6 1 2\ndirect\n0.500000 0.605769 0.000000 Ho\n0.500000 0.393975 0.393911 Ho\n0.500000 0.000063 0.606089 Ho\n0.000000 0.237678 0.000000 Ho\n0.000000 0.762361 0.762039 Ho\n0.000000 0.000322 0.237961 Ho\n0.500000 0.999806 0.000000 Mn\n0.000000 0.333313 0.666699 Te\n0.000000 0.666614 0.333301 Te\n",
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"density": 8.936399091646013,
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"formula_full": "Ho6 Mn1 Te2",
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"energy": -49.03579900999999,
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{
"id": "mp-1182621",
"created_at": "2022-09-04T14:40:23.124827Z",
"structure_string": "Ba4 Os4 O36\n1.0\n7.047932 0.000000 0.000000\n0.000000 7.616610 0.000000\n0.000000 0.000000 13.272208\nBa Os O\n4 4 36\ndirect\n0.250000 0.701856 0.656805 Ba\n0.250000 0.201856 0.843195 Ba\n0.750000 0.298144 0.343195 Ba\n0.750000 0.798144 0.156805 Ba\n0.250000 0.244038 0.538345 Os\n0.250000 0.744038 0.961655 Os\n0.750000 0.755962 0.461655 Os\n0.750000 0.255962 0.038345 Os\n0.250000 0.397488 0.257448 O\n0.250000 0.897488 0.242552 O\n0.750000 0.602512 0.742552 O\n0.750000 0.102512 0.757448 O\n0.062723 0.187905 0.455733 O\n0.437277 0.687905 0.044267 O\n0.562723 0.812095 0.544267 O\n0.937277 0.312095 0.955733 O\n0.937277 0.812095 0.544267 O\n0.562723 0.312095 0.955733 O\n0.437277 0.187905 0.455733 O\n0.062723 0.687905 0.044267 O\n0.072540 0.390971 0.611675 O\n0.427460 0.890971 0.888325 O\n0.572540 0.609029 0.388325 O\n0.927460 0.109029 0.111675 O\n0.927460 0.609029 0.388325 O\n0.572540 0.109029 0.111675 O\n0.427460 0.390971 0.611675 O\n0.072540 0.890971 0.888325 O\n0.250000 0.075027 0.630737 O\n0.250000 0.575027 0.869263 O\n0.750000 0.924973 0.369263 O\n0.750000 0.424973 0.130737 O\n0.907233 0.023093 0.736054 O\n0.592767 0.523093 0.763946 O\n0.407233 0.976907 0.263946 O\n0.092767 0.476907 0.236054 O\n0.092767 0.976907 0.263946 O\n0.407233 0.476907 0.236054 O\n0.592767 0.023093 0.736054 O\n0.907233 0.523093 0.763946 O\n0.250000 0.495872 0.487103 O\n0.250000 0.995872 0.012897 O\n0.750000 0.504128 0.512897 O\n0.750000 0.004128 0.987103 O\n",
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{
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"created_at": "2022-09-04T14:40:23.136736Z",
"structure_string": "Ba1 Mg14 Ni1 O16\n1.0\n8.732483 0.000000 0.000000\n0.000000 8.732483 -0.000000\n0.000000 -0.000000 4.493243\nBa Mg Ni O\n1 14 1 16\ndirect\n0.500000 0.500000 -0.000000 Ba\n-0.000000 0.500000 -0.000000 Mg\n0.500000 -0.000000 -0.000000 Mg\n0.000000 0.245568 0.500000 Mg\n-0.000000 0.754432 0.500000 Mg\n0.500000 0.234643 0.500000 Mg\n0.500000 0.765357 0.500000 Mg\n0.245568 -0.000000 0.500000 Mg\n0.234643 0.500000 0.500000 Mg\n0.754432 -0.000000 0.500000 Mg\n0.765357 0.500000 0.500000 Mg\n0.240334 0.240334 -0.000000 Mg\n0.240334 0.759666 0.000000 Mg\n0.759666 0.240334 -0.000000 Mg\n0.759666 0.759666 0.000000 Mg\n-0.000000 -0.000000 -0.000000 Ni\n0.242943 -0.000000 -0.000000 O\n0.218791 0.500000 -0.000000 O\n0.757057 -0.000000 -0.000000 O\n0.781209 0.500000 -0.000000 O\n0.248298 0.248298 0.500000 O\n0.248298 0.751702 0.500000 O\n0.751702 0.248298 0.500000 O\n0.751702 0.751702 0.500000 O\n-0.000000 -0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.242943 -0.000000 O\n0.000000 0.757057 -0.000000 O\n0.500000 0.218791 -0.000000 O\n0.500000 0.781209 0.000000 O\n",
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"spacegroup": 123
},
{
"id": "mp-505233",
"created_at": "2022-09-04T14:40:23.141263Z",
"structure_string": "Cs2 Sn1 H12 N6\n1.0\n3.518181 -6.093668 0.000000\n3.518181 6.093668 0.000000\n0.000000 0.000000 6.001987\nCs Sn H N\n2 1 12 6\ndirect\n0.333333 0.666667 0.278258 Cs\n0.666667 0.333333 0.721742 Cs\n0.000000 0.000000 0.000000 Sn\n0.404800 0.144326 0.165970 H\n0.855674 0.260474 0.165970 H\n0.739526 0.595200 0.165970 H\n0.595200 0.855674 0.834030 H\n0.144326 0.739526 0.834030 H\n0.260474 0.404800 0.834030 H\n0.257910 0.149444 0.370071 H\n0.850556 0.108466 0.370071 H\n0.891534 0.742090 0.370071 H\n0.742090 0.850556 0.629929 H\n0.149444 0.891534 0.629929 H\n0.108466 0.257910 0.629929 H\n0.297132 0.197397 0.206935 N\n0.802603 0.099735 0.206935 N\n0.900265 0.702868 0.206935 N\n0.702868 0.802603 0.793065 N\n0.197397 0.900265 0.793065 N\n0.099735 0.297132 0.793065 N\n",
"nsites": 21,
"nelements": 4,
"elements": [
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"H",
"N"
],
"chemical_system": "Cs-H-N-Sn",
"density": 3.10142867743821,
"density_atomic": 0.08160133818259044,
"volume": 257.34872083850615,
"volume_molar": 7.379953434740139,
"formula_full": "Cs2 Sn1 H12 N6",
"formula_reduced": "Cs2Sn(H2N)6",
"formula_anonymous": "AB2C6D12",
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"energy_per_atom": -4.990088058095238,
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},
{
"id": "mp-26796",
"created_at": "2022-09-04T14:40:22.760778Z",
"structure_string": "Cu10 P6 O26\n1.0\n6.185892 0.000770 -0.027019\n-0.010700 8.086196 -0.333950\n0.001443 0.038608 9.955518\nCu P O\n10 6 26\ndirect\n0.500518 0.135754 0.777697 Cu\n0.749056 0.228512 0.461178 Cu\n0.250944 0.771488 0.538822 Cu\n0.499482 0.864246 0.222303 Cu\n0.996454 0.864390 0.220628 Cu\n0.254820 0.849789 0.921744 Cu\n0.753018 0.428607 0.887220 Cu\n0.246982 0.571393 0.112780 Cu\n0.003546 0.135610 0.779372 Cu\n0.745180 0.150211 0.078256 Cu\n0.249490 0.132282 0.504574 P\n0.750510 0.867718 0.495426 P\n0.748167 0.510744 0.229344 P\n0.249652 0.158947 0.112103 P\n0.750348 0.841053 0.887897 P\n0.251833 0.489256 0.770656 P\n0.250418 0.957645 0.429056 O\n0.749970 0.910763 0.339082 O\n0.954516 0.624531 0.218177 O\n0.542742 0.901759 0.812881 O\n0.747707 0.389768 0.102657 O\n0.041936 0.097126 0.184755 O\n0.945835 0.762612 0.530689 O\n0.958064 0.902874 0.815245 O\n0.252293 0.610232 0.897343 O\n0.252984 0.089018 0.963673 O\n0.751758 0.655424 0.887160 O\n0.457581 0.375454 0.782158 O\n0.251202 0.576375 0.639531 O\n0.247317 0.806019 0.119316 O\n0.542419 0.624546 0.217842 O\n0.444360 0.238718 0.470686 O\n0.749582 0.042355 0.570944 O\n0.457258 0.098241 0.187119 O\n0.250030 0.089237 0.660918 O\n0.748798 0.423625 0.360469 O\n0.555640 0.761282 0.529314 O\n0.054165 0.237388 0.469311 O\n0.747016 0.910982 0.036327 O\n0.752683 0.193981 0.880684 O\n0.045484 0.375469 0.781823 O\n0.248242 0.344576 0.112840 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
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"P",
"O"
],
"chemical_system": "Cu-O-P",
"density": 4.125144556193606,
"density_atomic": 0.08432744167097586,
"volume": 498.0585105839363,
"volume_molar": 7.141377279648605,
"formula_full": "Cu10 P6 O26",
"formula_reduced": "Cu5P3O13",
"formula_anonymous": "A3B5C13",
"energy": -276.67887975,
"energy_per_atom": -6.587592375000001,
"energy_above_hull": null,
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"energy_uncorrected": -258.81687975,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:55.009000Z",
"spacegroup": 11
}
]
}