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{
"id": "mp-12544",
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{
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"structure_string": "Na12 Cu4 C8 S2 O32\n1.0\n0.000000 6.980180 6.980180\n6.980180 0.000000 6.980180\n6.980180 6.980180 0.000000\nNa Cu C S O\n12 4 8 2 32\ndirect\n0.535642 0.964358 0.535642 Na\n0.285642 0.714358 0.285642 Na\n0.964358 0.964358 0.535642 Na\n0.714358 0.714358 0.285642 Na\n0.535642 0.964358 0.964358 Na\n0.285642 0.714358 0.714358 Na\n0.964358 0.535642 0.535642 Na\n0.535642 0.535642 0.964358 Na\n0.714358 0.285642 0.285642 Na\n0.285642 0.285642 0.714358 Na\n0.964358 0.535642 0.964358 Na\n0.714358 0.285642 0.714358 Na\n0.125000 0.625000 0.125000 Cu\n0.125000 0.125000 0.625000 Cu\n0.625000 0.125000 0.125000 Cu\n0.125000 0.125000 0.125000 Cu\n0.285779 0.904740 0.904740 C\n0.904740 0.904740 0.285779 C\n0.904740 0.285779 0.904740 C\n0.345260 0.345260 0.345260 C\n0.345260 0.964221 0.345260 C\n0.904740 0.904740 0.904740 C\n0.964221 0.345260 0.345260 C\n0.345260 0.345260 0.964221 C\n0.750000 0.750000 0.750000 S\n0.500000 0.500000 0.500000 S\n0.287927 0.763917 0.923286 O\n0.688214 0.688214 0.688214 O\n0.024870 0.763917 0.287927 O\n0.763917 0.923287 0.287927 O\n0.935357 0.688214 0.688214 O\n0.688214 0.688214 0.935357 O\n0.287927 0.024870 0.763917 O\n0.287927 0.923287 0.024870 O\n0.688214 0.935357 0.688214 O\n0.923287 0.287927 0.763917 O\n0.486083 0.225130 0.326713 O\n0.923287 0.024870 0.287927 O\n0.763917 0.287927 0.024870 O\n0.225130 0.326714 0.486083 O\n0.923287 0.763917 0.024870 O\n0.225130 0.962073 0.326713 O\n0.326713 0.486083 0.225130 O\n0.024870 0.287927 0.923287 O\n0.024870 0.923287 0.763917 O\n0.486083 0.962073 0.225130 O\n0.326713 0.225130 0.962073 O\n0.763917 0.024870 0.923286 O\n0.326713 0.962073 0.486083 O\n0.561786 0.314643 0.561786 O\n0.962073 0.326713 0.225130 O\n0.962073 0.225130 0.486083 O\n0.561786 0.561786 0.314643 O\n0.314643 0.561786 0.561786 O\n0.486083 0.326714 0.962073 O\n0.225130 0.486083 0.962073 O\n0.561786 0.561786 0.561786 O\n0.962073 0.486083 0.326713 O\n",
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"formula_full": "Na12 Cu4 C8 S2 O32",
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{
"id": "mp-1185793",
"created_at": "2022-09-04T14:41:58.917322Z",
"structure_string": "Mg3 Tc1\n1.0\n-2.044881 2.044881 4.251571\n2.044881 -2.044881 4.251571\n2.044881 2.044881 -4.251571\nMg Tc\n3 1\ndirect\n0.500001 0.500001 0.000000 Mg\n0.750001 0.250000 0.500000 Mg\n0.250000 0.750001 0.500000 Mg\n0.000000 0.000000 0.000000 Tc\n",
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{
"id": "mp-698549",
"created_at": "2022-09-04T14:41:59.423808Z",
"structure_string": "Ca8 Mn8 O22\n1.0\n5.479291 0.000000 0.000000\n0.000000 7.548963 0.000000\n0.000000 0.026484 10.865355\nCa Mn O\n8 8 22\ndirect\n0.022460 0.489156 0.614812 Ca\n0.552821 0.499276 0.883080 Ca\n0.490394 0.015599 0.880395 Ca\n0.990394 0.984401 0.119605 Ca\n0.052821 0.500724 0.116920 Ca\n0.522460 0.510844 0.385188 Ca\n0.441745 0.982165 0.378599 Ca\n0.941745 0.017835 0.621401 Ca\n0.493189 0.256026 0.627946 Mn\n0.513140 0.748677 0.623313 Mn\n0.997859 0.749178 0.880570 Mn\n0.009876 0.254067 0.871131 Mn\n0.509876 0.745933 0.128869 Mn\n0.497859 0.250822 0.119430 Mn\n0.993189 0.743974 0.372054 Mn\n0.013140 0.251323 0.376687 Mn\n0.464603 0.508004 0.673643 O\n0.721212 0.214723 0.764839 O\n0.731708 0.801081 0.762104 O\n0.213733 0.202326 0.731109 O\n0.988267 0.505765 0.828705 O\n0.044511 0.998239 0.906359 O\n0.796610 0.288418 0.020924 O\n0.784152 0.707010 0.025954 O\n0.284152 0.292990 0.974046 O\n0.296610 0.711582 0.979076 O\n0.544511 0.001761 0.093641 O\n0.488267 0.494235 0.171295 O\n0.713733 0.797674 0.268891 O\n0.221212 0.785277 0.235161 O\n0.231708 0.198919 0.237896 O\n0.964603 0.491996 0.326357 O\n0.992731 0.000664 0.408897 O\n0.763882 0.288195 0.508625 O\n0.780505 0.701839 0.507056 O\n0.280505 0.298161 0.492944 O\n0.263882 0.711805 0.491375 O\n0.492731 0.999336 0.591103 O\n",
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"formula_full": "Ca8 Mn8 O22",
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{
"id": "mp-571495",
"created_at": "2022-09-04T14:41:58.691948Z",
"structure_string": "Lu4 B16\n1.0\n7.026870 0.000000 0.000000\n0.000000 7.026870 0.000000\n0.000000 0.000000 3.968213\nLu B\n4 16\ndirect\n0.318253 0.818253 0.000000 Lu\n0.818253 0.681747 0.000000 Lu\n0.681747 0.181747 0.000000 Lu\n0.181747 0.318253 0.000000 Lu\n0.822903 0.961471 0.500000 B\n0.413394 0.086606 0.500000 B\n0.538529 0.677097 0.500000 B\n0.913394 0.413394 0.500000 B\n0.322903 0.538529 0.500000 B\n0.086606 0.586606 0.500000 B\n0.677097 0.461471 0.500000 B\n0.038529 0.822903 0.500000 B\n0.000000 0.000000 0.202389 B\n0.500000 0.500000 0.202389 B\n0.000000 0.000000 0.797611 B\n0.961471 0.177097 0.500000 B\n0.177097 0.038529 0.500000 B\n0.586606 0.913394 0.500000 B\n0.500000 0.500000 0.797611 B\n0.461471 0.322903 0.500000 B\n",
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{
"id": "mp-1044095",
"created_at": "2022-09-04T14:41:59.430887Z",
"structure_string": "Sb6 O14\n1.0\n-3.304097 3.817529 5.697659\n3.304097 -3.817529 5.697659\n3.304097 3.817529 -5.697659\nSb O\n6 14\ndirect\n0.785440 0.285440 0.000000 Sb\n0.714560 0.714560 0.500000 Sb\n0.500000 0.000000 0.000000 Sb\n0.000000 0.000000 0.500000 Sb\n0.285440 0.285440 0.500000 Sb\n0.214560 0.714560 0.000000 Sb\n0.335843 0.663759 0.782622 O\n0.164157 0.946779 0.327915 O\n0.381136 0.053221 0.217378 O\n0.118864 0.336241 0.672085 O\n0.664157 0.336241 0.217378 O\n0.835843 0.053221 0.672085 O\n0.618864 0.946779 0.782622 O\n0.881136 0.663759 0.327915 O\n0.750000 0.944420 0.194420 O\n0.250000 0.055580 0.805580 O\n0.925950 0.708889 0.782939 O\n0.574050 0.356988 0.782939 O\n0.425950 0.643012 0.217061 O\n0.074050 0.291111 0.217061 O\n",
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{
"id": "mp-643067",
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"structure_string": "Mg18 Sn6\n1.0\n10.961800 -0.000457 0.000189\n-5.481287 9.493931 -0.000468\n0.000030 -0.000179 5.269493\nMg Sn\n18 6\ndirect\n0.501557 0.829728 0.251011 Mg\n0.328156 0.498375 0.251068 Mg\n0.170245 0.671823 0.251040 Mg\n0.498444 0.170264 0.748988 Mg\n0.671835 0.501624 0.748966 Mg\n0.829760 0.328190 0.748961 Mg\n0.168244 0.163039 0.251025 Mg\n0.994780 0.831703 0.251005 Mg\n0.836920 0.005178 0.251002 Mg\n0.831743 0.836950 0.748982 Mg\n0.005219 0.168311 0.748982 Mg\n0.163085 0.994822 0.748987 Mg\n0.834924 0.496326 0.250875 Mg\n0.661410 0.165029 0.250862 Mg\n0.503662 0.338563 0.250929 Mg\n0.165061 0.503665 0.749106 Mg\n0.338596 0.834965 0.749111 Mg\n0.496341 0.661424 0.749057 Mg\n0.666737 0.666803 0.252026 Sn\n0.000087 0.333245 0.252168 Sn\n0.333118 0.999889 0.252205 Sn\n0.333254 0.333191 0.748010 Sn\n0.999938 0.666780 0.747879 Sn\n0.666884 0.000112 0.747754 Sn\n",
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{
"id": "mp-807760",
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"structure_string": "Li2 Fe4 O3 F8\n1.0\n6.677976 0.000000 0.000000\n-2.192415 6.501265 0.000000\n-0.590610 -1.654092 4.768276\nLi Fe O F\n2 4 3 8\ndirect\n0.391064 0.663365 0.179202 Li\n0.608936 0.336635 0.820798 Li\n0.971797 0.909285 0.249762 Fe\n0.759078 0.344591 0.377827 Fe\n0.240922 0.655409 0.622173 Fe\n0.028203 0.090715 0.750238 Fe\n0.000000 0.000000 0.000000 O\n0.949805 0.735672 0.528156 O\n0.050195 0.264328 0.471844 O\n0.801255 0.486364 0.116274 F\n0.661739 0.946216 0.203791 F\n0.478030 0.372188 0.288701 F\n0.254585 0.803886 0.357895 F\n0.745415 0.196114 0.642105 F\n0.521970 0.627812 0.711299 F\n0.338261 0.053784 0.796209 F\n0.198745 0.513636 0.883726 F\n",
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{
"id": "mp-1374186",
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"structure_string": "Mg4 Mn8 O16\n1.0\n3.005607 0.000000 0.000000\n0.000000 9.038840 0.000000\n0.000000 0.000000 10.481410\nMg Mn O\n4 8 16\ndirect\n0.250000 0.246770 0.845582 Mg\n0.750000 0.753230 0.154418 Mg\n0.250000 0.746770 0.654418 Mg\n0.750000 0.253230 0.345582 Mg\n0.750000 0.417912 0.605629 Mn\n0.250000 0.082088 0.105629 Mn\n0.750000 0.917912 0.894371 Mn\n0.250000 0.582088 0.394371 Mn\n0.250000 0.565728 0.885335 Mn\n0.750000 0.434272 0.114665 Mn\n0.250000 0.065728 0.614665 Mn\n0.750000 0.934272 0.385335 Mn\n0.750000 0.901626 0.572183 O\n0.250000 0.098374 0.427817 O\n0.750000 0.401626 0.927817 O\n0.250000 0.598374 0.072183 O\n0.750000 0.020368 0.217983 O\n0.250000 0.979632 0.782017 O\n0.750000 0.520368 0.282017 O\n0.250000 0.479632 0.717983 O\n0.750000 0.619722 0.534131 O\n0.250000 0.380278 0.465869 O\n0.750000 0.119722 0.965869 O\n0.250000 0.880278 0.034131 O\n0.250000 0.780249 0.315880 O\n0.750000 0.219751 0.684120 O\n0.750000 0.719751 0.815880 O\n0.250000 0.280249 0.184120 O\n",
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"formula_full": "Mg4 Mn8 O16",
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{
"id": "mp-1105993",
"created_at": "2022-09-04T14:41:58.926711Z",
"structure_string": "Tb12 Ni4 Sn2\n1.0\n-4.734304 -4.904077 5.012041\n-4.734304 4.904077 -5.012041\n4.734304 -4.904077 -5.012041\nTb Ni Sn\n12 4 2\ndirect\n0.705695 0.265069 0.970764 Tb\n0.294305 0.734931 0.029236 Tb\n0.705695 0.734931 0.440626 Tb\n0.294305 0.265069 0.559374 Tb\n0.810500 0.135424 0.324924 Tb\n0.810500 0.485576 0.675076 Tb\n0.189500 0.864576 0.675076 Tb\n0.189500 0.514424 0.324924 Tb\n0.604876 0.786001 0.818875 Tb\n0.967127 0.786001 0.181125 Tb\n0.032873 0.213999 0.818875 Tb\n0.395124 0.213999 0.181125 Tb\n0.851525 0.500000 0.351525 Ni\n0.148475 0.500000 0.648475 Ni\n0.000000 0.121718 0.121718 Ni\n0.000000 0.878282 0.878282 Ni\n0.500000 0.500000 0.000000 Sn\n0.500000 0.000000 0.500000 Sn\n",
"nsites": 18,
"nelements": 3,
"elements": [
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"Ni",
"Sn"
],
"chemical_system": "Ni-Sn-Tb",
"density": 8.488087974906016,
"density_atomic": 0.03867091755158258,
"volume": 465.4660695854982,
"volume_molar": 15.57278994471014,
"formula_full": "Tb12 Ni4 Sn2",
"formula_reduced": "Tb6Ni2Sn",
"formula_anonymous": "AB2C6",
"energy": -93.71089898,
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"energy_uncorrected": -93.71089898,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.104881,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:33.173000Z",
"spacegroup": 71
},
{
"id": "mp-1266421",
"created_at": "2022-09-04T14:41:58.703657Z",
"structure_string": "Si12 Bi18 O52\n1.0\n4.877413 8.457037 -0.003102\n-4.874585 8.455355 -0.001856\n-0.001905 -0.004209 14.137564\nSi Bi O\n12 18 52\ndirect\n0.021502 0.604213 0.374530 Si\n0.024017 0.601814 0.873343 Si\n0.625877 0.977281 0.625692 Si\n0.625822 0.975553 0.126606 Si\n0.398321 0.625704 0.127053 Si\n0.395890 0.626053 0.625150 Si\n0.604263 0.374266 0.374681 Si\n0.601956 0.374280 0.873369 Si\n0.374245 0.024131 0.873235 Si\n0.373775 0.022391 0.374304 Si\n0.976233 0.397958 0.127024 Si\n0.978218 0.395642 0.625172 Si\n0.243714 0.990190 0.626927 Bi\n0.240232 0.984907 0.126287 Bi\n0.225284 0.758712 0.873451 Bi\n0.236066 0.753082 0.373818 Bi\n0.012475 0.234630 0.373799 Bi\n0.015756 0.225372 0.873554 Bi\n0.666669 0.666790 0.759398 Bi\n0.333611 0.333510 0.979281 Bi\n0.333915 0.332736 0.529224 Bi\n0.666447 0.667398 0.019836 Bi\n0.666768 0.666877 0.471128 Bi\n0.334241 0.332322 0.239139 Bi\n0.983737 0.774606 0.126346 Bi\n0.988616 0.766112 0.626524 Bi\n0.765097 0.244118 0.626770 Bi\n0.773666 0.241037 0.126334 Bi\n0.759342 0.015430 0.873418 Bi\n0.752946 0.011118 0.373653 Bi\n0.073214 0.683214 0.786613 O\n0.086670 0.666260 0.284983 O\n0.094743 0.654620 0.465470 O\n0.089189 0.662347 0.964411 O\n0.317208 0.756363 0.214127 O\n0.332116 0.754385 0.714431 O\n0.344102 0.749693 0.533636 O\n0.335892 0.752413 0.036317 O\n0.519310 0.890014 0.633413 O\n0.498113 0.833541 0.873232 O\n0.475106 0.829925 0.377188 O\n0.527927 0.878962 0.119261 O\n0.109188 0.409525 0.367259 O\n0.121409 0.407130 0.880475 O\n0.308321 0.521874 0.622919 O\n0.166497 0.331777 0.127042 O\n0.332343 0.501528 0.127060 O\n0.748983 0.904287 0.534362 O\n0.755998 0.926781 0.213519 O\n0.753501 0.913118 0.715292 O\n0.170195 0.307614 0.623168 O\n0.751310 0.909957 0.035480 O\n0.410105 0.482569 0.367423 O\n0.407430 0.471406 0.880435 O\n0.001165 0.000828 0.878804 O\n0.999632 0.000158 0.627058 O\n0.006838 0.004308 0.373767 O\n0.999733 0.999884 0.121233 O\n0.592788 0.528824 0.118987 O\n0.590034 0.520403 0.633079 O\n0.248212 0.089347 0.964272 O\n0.829558 0.691722 0.376713 O\n0.246612 0.088890 0.284472 O\n0.243394 0.073733 0.786382 O\n0.249477 0.097099 0.465206 O\n0.668179 0.498344 0.873241 O\n0.833593 0.667861 0.873223 O\n0.693598 0.476891 0.377015 O\n0.878654 0.592251 0.119102 O\n0.889653 0.589531 0.633046 O\n0.471501 0.121198 0.880532 O\n0.522340 0.169542 0.623278 O\n0.501791 0.166264 0.126497 O\n0.481934 0.107926 0.367423 O\n0.662615 0.248599 0.964596 O\n0.653672 0.250818 0.465772 O\n0.664858 0.247328 0.284861 O\n0.683070 0.243483 0.786544 O\n0.912338 0.335114 0.036327 O\n0.906425 0.343900 0.533559 O\n0.913792 0.331691 0.714397 O\n0.926877 0.316618 0.214059 O\n",
"nsites": 82,
"nelements": 3,
"elements": [
"Si",
"Bi",
"O"
],
"chemical_system": "Bi-O-Si",
"density": 7.0227854070585405,
"density_atomic": 0.07033486887877985,
"volume": 1165.8513239190745,
"volume_molar": 8.562098509601245,
"formula_full": "Si12 Bi18 O52",
"formula_reduced": "Si6Bi9O26",
"formula_anonymous": "A6B9C26",
"energy": -584.1770436400001,
"energy_per_atom": -7.124110288292684,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -548.45304364,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9909907,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.541000Z",
"spacegroup": 1
},
{
"id": "mp-1400737",
"created_at": "2022-09-04T14:42:00.662625Z",
"structure_string": "Mn2 P2 O8 F2\n1.0\n5.151054 0.000000 0.000000\n-0.600011 5.153329 0.000000\n-2.111389 -2.648594 6.385380\nMn P O F\n2 2 8 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.673881 0.350664 0.761634 P\n0.326119 0.649336 0.238366 P\n0.122785 0.680632 0.121030 O\n0.636644 0.767594 0.077574 O\n0.261014 0.790325 0.402722 O\n0.300397 0.334498 0.344259 O\n0.363356 0.232406 0.922426 O\n0.738986 0.209675 0.597278 O\n0.699603 0.665502 0.655741 O\n0.877215 0.319368 0.878970 O\n0.884111 0.054491 0.265009 F\n0.115889 0.945509 0.734991 F\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"P",
"O",
"F"
],
"chemical_system": "F-Mn-O-P",
"density": 3.309467378806763,
"density_atomic": 0.08259567669111242,
"volume": 169.50039712558524,
"volume_molar": 7.2911089311869555,
"formula_full": "Mn2 P2 O8 F2",
"formula_reduced": "MnPO4F",
"formula_anonymous": "ABCD4",
"energy": -65.40361863,
"energy_per_atom": -4.671687045,
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"updated_at": "2021-11-28T01:35:36.480000Z",
"spacegroup": 2
}
]
}