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{
"id": "mp-1196748",
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"structure_string": "Li1 Mn3 H6 Se8 O24\n1.0\n6.043040 -5.650456 0.000000\n6.043040 5.650456 0.000000\n0.759665 0.000000 8.238258\nLi Mn H Se O\n1 3 6 8 24\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.074964 0.997985 0.654719 H\n0.654719 0.074964 0.997985 H\n0.997985 0.654719 0.074964 H\n0.925036 0.002015 0.345281 H\n0.345281 0.925036 0.002015 H\n0.002015 0.345281 0.925036 H\n0.330022 0.330022 0.330022 Se\n0.669978 0.669978 0.669978 Se\n0.842558 0.167551 0.629155 Se\n0.629155 0.842558 0.167551 Se\n0.167551 0.629155 0.842558 Se\n0.157442 0.832449 0.370845 Se\n0.370845 0.157442 0.832449 Se\n0.832449 0.370845 0.157442 Se\n0.232748 0.484968 0.438315 O\n0.438315 0.232748 0.484968 O\n0.484968 0.438315 0.232748 O\n0.767252 0.515032 0.561685 O\n0.561685 0.767252 0.515032 O\n0.515032 0.561685 0.767252 O\n0.776231 0.048889 0.491362 O\n0.491362 0.776231 0.048889 O\n0.048889 0.491362 0.776231 O\n0.223769 0.951111 0.508638 O\n0.508638 0.223769 0.951111 O\n0.951111 0.508638 0.223769 O\n0.988200 0.266954 0.507027 O\n0.507027 0.988200 0.266954 O\n0.266954 0.507027 0.988200 O\n0.011800 0.733046 0.492973 O\n0.492973 0.011800 0.733046 O\n0.733046 0.492973 0.011800 O\n0.985437 0.032026 0.737469 O\n0.737469 0.985437 0.032026 O\n0.032026 0.737469 0.985437 O\n0.014563 0.967974 0.262531 O\n0.262531 0.014563 0.967974 O\n0.967974 0.262531 0.014563 O\n",
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"formula_full": "Li1 Mn3 H6 Se8 O24",
"formula_reduced": "LiMn3H6(SeO3)8",
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"spacegroup": 148
},
{
"id": "mp-1520073",
"created_at": "2022-09-04T14:48:03.399965Z",
"structure_string": "Sr1 Ca1 Fe1 Bi1 O6\n1.0\n0.000000 -4.086017 -4.086017\n4.086017 -0.000000 -4.086017\n4.086017 -4.086017 -0.000000\nSr Ca Fe Bi O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Ca\n0.500000 0.500000 0.500000 Fe\n-0.000000 -0.000000 -0.000000 Bi\n0.743997 0.256003 0.256003 O\n0.256003 0.743997 0.743997 O\n0.743997 0.256003 0.743997 O\n0.256003 0.743997 0.256003 O\n0.743997 0.743997 0.256003 O\n0.256003 0.256003 0.743997 O\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Bi-Ca-Fe-O-Sr",
"density": 5.945669503926762,
"density_atomic": 0.07329418106995868,
"volume": 136.43647904947713,
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"formula_full": "Sr1 Ca1 Fe1 Bi1 O6",
"formula_reduced": "SrCaFeBiO6",
"formula_anonymous": "ABCDE6",
"energy": -67.29798065,
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"updated_at": "2021-11-28T01:38:21.863000Z",
"spacegroup": 216
},
{
"id": "mp-755859",
"created_at": "2022-09-04T14:48:03.311474Z",
"structure_string": "Li4 Mn1 Fe3 B4 O12\n1.0\n5.166978 0.000000 0.000000\n2.548255 4.557581 0.000000\n2.109010 1.636719 10.669350\nLi Mn Fe B O\n4 1 3 4 12\ndirect\n0.400849 0.531916 0.835702 Li\n0.103200 0.964819 0.662083 Li\n0.897535 0.034291 0.338433 Li\n0.596255 0.468343 0.165323 Li\n0.721778 0.866294 0.882457 Mn\n0.785703 0.634830 0.615982 Fe\n0.217390 0.361355 0.382032 Fe\n0.283819 0.126849 0.117987 Fe\n0.060351 0.205339 0.869164 B\n0.439856 0.295714 0.628098 B\n0.560029 0.704291 0.370731 B\n0.940734 0.796817 0.132222 B\n0.803437 0.465820 0.837852 O\n0.288423 0.219721 0.914335 O\n0.097398 0.935346 0.850691 O\n0.695439 0.028643 0.657170 O\n0.412332 0.560469 0.646299 O\n0.203635 0.286817 0.586426 O\n0.796151 0.713453 0.411854 O\n0.586543 0.439497 0.353080 O\n0.303610 0.971028 0.341933 O\n0.910425 0.065719 0.148691 O\n0.702435 0.791636 0.089885 O\n0.192672 0.530992 0.161570 O\n",
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"formula_full": "Li4 Mn1 Fe3 B4 O12",
"formula_reduced": "Li4MnFe3(BO3)4",
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"energy": -185.23425991,
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{
"id": "mp-1234754",
"created_at": "2022-09-04T14:48:06.646312Z",
"structure_string": "Sm3 Mg1 Bi1 Ru4 O14\n1.0\n-5.261298 0.042614 -5.257448\n5.302495 -5.305956 0.001415\n-5.244884 -5.248318 0.026097\nSm Mg Bi Ru O\n3 1 1 4 14\ndirect\n0.240498 0.356075 0.349670 Sm\n0.238124 0.884441 0.350218 Sm\n0.741958 0.369830 0.377016 Sm\n0.264323 0.633287 0.640354 Mg\n0.709248 0.356527 0.884322 Bi\n0.764718 0.882575 0.359151 Ru\n0.242174 0.881871 0.884445 Ru\n0.241582 0.360756 0.884399 Ru\n0.763620 0.882279 0.877535 Ru\n0.498974 0.249503 0.254740 O\n0.037982 0.519055 0.504269 O\n0.930002 0.965573 0.533000 O\n0.489630 0.534311 0.534681 O\n0.491994 0.957872 0.533873 O\n0.078378 0.539152 0.964463 O\n0.500585 0.962583 0.958261 O\n0.502298 0.538141 0.958372 O\n0.600556 0.801127 0.199885 O\n0.993068 0.209567 0.211179 O\n0.991053 0.783548 0.210686 O\n0.416475 0.208832 0.788742 O\n0.002433 0.797926 0.799110 O\n0.001399 0.200171 0.802741 O\n",
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"elements": [
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],
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"density": 7.431490536844223,
"density_atomic": 0.07841696432096945,
"volume": 293.303881362436,
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"formula_full": "Sm3 Mg1 Bi1 Ru4 O14",
"formula_reduced": "Sm3MgBi(Ru2O7)2",
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{
"id": "mp-774827",
"created_at": "2022-09-04T14:48:03.314625Z",
"structure_string": "Li4 V2 Cr1 Te1 O12\n1.0\n5.062480 0.000000 0.000000\n0.007255 5.321885 0.000000\n0.035819 0.497435 7.312730\nLi V Cr Te O\n4 2 1 1 12\ndirect\n0.998463 0.595441 0.277970 Li\n0.503522 0.079292 0.804348 Li\n0.003184 0.568549 0.797308 Li\n0.491672 0.051693 0.264596 Li\n0.004504 0.011673 0.503082 V\n0.497822 0.521434 0.001530 V\n0.995606 0.022432 0.005358 Cr\n0.500786 0.501765 0.500267 Te\n0.694927 0.796575 0.421161 O\n0.889224 0.990778 0.731605 O\n0.689344 0.175372 0.047450 O\n0.809844 0.299068 0.425487 O\n0.206896 0.292384 0.940082 O\n0.628836 0.476007 0.746447 O\n0.375347 0.473751 0.248729 O\n0.798371 0.673143 0.044866 O\n0.179426 0.672062 0.557677 O\n0.301645 0.784606 0.940642 O\n0.109657 0.982250 0.256337 O\n0.320928 0.174124 0.556256 O\n",
"nsites": 20,
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],
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"density_atomic": 0.10151299722579557,
"volume": 197.0191063860912,
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"formula_full": "Li4 V2 Cr1 Te1 O12",
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"updated_at": "2021-11-28T01:38:25.229000Z",
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{
"id": "mp-23655",
"created_at": "2022-09-04T14:47:58.892416Z",
"structure_string": "Na8 Al6 Si6 I2 O24\n1.0\n9.109223 0.000000 0.000000\n0.000000 9.109223 0.000000\n0.000000 0.000000 9.109223\nNa Al Si I O\n8 6 6 2 24\ndirect\n0.699491 0.300509 0.300509 Na\n0.300509 0.300509 0.699491 Na\n0.199491 0.800509 0.800509 Na\n0.800509 0.199491 0.800509 Na\n0.699491 0.699491 0.699491 Na\n0.300509 0.699491 0.300509 Na\n0.199491 0.199491 0.199491 Na\n0.800509 0.800509 0.199491 Na\n0.500000 0.000000 0.250000 Al\n0.250000 0.500000 0.000000 Al\n0.500000 0.000000 0.750000 Al\n0.000000 0.250000 0.500000 Al\n0.000000 0.750000 0.500000 Al\n0.750000 0.500000 0.000000 Al\n0.000000 0.500000 0.750000 Si\n0.000000 0.500000 0.250000 Si\n0.500000 0.250000 0.000000 Si\n0.750000 0.000000 0.500000 Si\n0.500000 0.750000 0.000000 Si\n0.250000 0.000000 0.500000 Si\n0.500000 0.500000 0.500000 I\n0.000000 0.000000 0.000000 I\n0.142266 0.549932 0.848021 O\n0.348021 0.049932 0.642266 O\n0.642266 0.651979 0.950068 O\n0.142266 0.450068 0.151979 O\n0.151979 0.857734 0.549932 O\n0.151979 0.142266 0.450068 O\n0.857734 0.450068 0.848021 O\n0.049932 0.642266 0.348021 O\n0.950068 0.357734 0.348021 O\n0.848021 0.857734 0.450068 O\n0.651979 0.049932 0.357734 O\n0.857734 0.549932 0.151979 O\n0.950068 0.642266 0.651979 O\n0.348021 0.950068 0.357734 O\n0.549932 0.151979 0.857734 O\n0.049932 0.357734 0.651979 O\n0.848021 0.142266 0.549932 O\n0.450068 0.151979 0.142266 O\n0.357734 0.651979 0.049932 O\n0.651979 0.950068 0.642266 O\n0.642266 0.348021 0.049932 O\n0.549932 0.848021 0.142266 O\n0.357734 0.348021 0.950068 O\n0.450068 0.848021 0.857734 O\n",
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{
"id": "mp-780239",
"created_at": "2022-09-04T14:48:05.328909Z",
"structure_string": "Na12 Sn4 B8 S2 O32\n1.0\n0.000000 7.097355 7.097355\n7.097355 0.000000 7.097355\n7.097355 7.097355 0.000000\nNa Sn B S O\n12 4 8 2 32\ndirect\n0.286495 0.713505 0.713505 Na\n0.963505 0.963505 0.536495 Na\n0.713505 0.286495 0.713505 Na\n0.286495 0.713505 0.286495 Na\n0.536495 0.536495 0.963505 Na\n0.536495 0.963505 0.963505 Na\n0.713505 0.286495 0.286495 Na\n0.713505 0.713505 0.286495 Na\n0.963505 0.536495 0.963505 Na\n0.536495 0.963505 0.536495 Na\n0.286495 0.286495 0.713505 Na\n0.963505 0.536495 0.536495 Na\n0.625000 0.125000 0.125000 Sn\n0.125000 0.625000 0.125000 Sn\n0.125000 0.125000 0.625000 Sn\n0.125000 0.125000 0.125000 Sn\n0.272844 0.909052 0.909052 B\n0.909052 0.909052 0.909052 B\n0.909052 0.272844 0.909052 B\n0.909052 0.909052 0.272844 B\n0.340948 0.340948 0.977156 B\n0.340948 0.340948 0.340948 B\n0.340948 0.977156 0.340948 B\n0.977156 0.340948 0.340948 B\n0.500000 0.500000 0.500000 S\n0.750000 0.750000 0.750000 S\n0.217515 0.973227 0.490702 O\n0.973227 0.217515 0.318555 O\n0.276773 0.931445 0.759298 O\n0.276773 0.759298 0.032485 O\n0.560829 0.560829 0.317512 O\n0.931445 0.032485 0.759298 O\n0.032485 0.759298 0.931445 O\n0.560829 0.560829 0.560829 O\n0.560829 0.317512 0.560829 O\n0.931445 0.276773 0.032485 O\n0.759298 0.276773 0.931445 O\n0.317512 0.560829 0.560829 O\n0.032485 0.931445 0.276773 O\n0.759298 0.931445 0.032485 O\n0.931445 0.759298 0.276773 O\n0.490702 0.217515 0.973227 O\n0.759298 0.032485 0.276773 O\n0.318555 0.490702 0.973227 O\n0.490702 0.318555 0.217515 O\n0.217515 0.318555 0.973227 O\n0.932488 0.689171 0.689171 O\n0.490702 0.973227 0.318555 O\n0.318555 0.973227 0.217515 O\n0.689171 0.689171 0.689171 O\n0.689171 0.932488 0.689171 O\n0.217515 0.490702 0.318555 O\n0.318555 0.217515 0.490702 O\n0.689171 0.689171 0.932488 O\n0.973227 0.490702 0.217515 O\n0.973227 0.318555 0.490702 O\n0.276773 0.032485 0.931445 O\n0.032485 0.276773 0.759298 O\n",
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{
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"structure_string": "Ca1 V1 Fe1 P4 O14\n1.0\n4.907311 0.025422 0.078448\n0.029439 8.150219 -0.007377\n-2.190364 0.006935 6.853059\nCa V Fe P O\n1 1 1 4 14\ndirect\n0.199018 0.934018 0.744868 Ca\n0.212032 0.499297 0.735912 V\n0.768422 0.012449 0.263881 Fe\n0.378194 0.205532 0.490194 P\n0.221432 0.769654 0.124808 P\n0.765332 0.266464 0.885743 P\n0.608803 0.698331 0.510354 P\n0.034404 0.296652 0.824049 O\n0.147535 0.675379 0.933339 O\n0.147210 0.071792 0.456150 O\n0.269409 0.377102 0.504904 O\n0.399853 0.704545 0.635910 O\n0.593676 0.420363 0.899317 O\n0.561513 0.147496 0.713821 O\n0.429383 0.657348 0.289482 O\n0.391759 0.923008 0.093808 O\n0.567500 0.190762 0.358471 O\n0.742324 0.869747 0.509983 O\n0.827622 0.562672 0.567120 O\n0.829989 0.151221 0.058720 O\n0.960199 0.816072 0.186058 O\n",
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