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{
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{
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"formula_full": "Ni1 H48 C16 S8 N2 O14",
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},
{
"id": "mp-1196364",
"created_at": "2022-09-04T14:43:20.142530Z",
"structure_string": "Rb1 H18 Ru1 N6 Cl4 O8\n1.0\n-3.699573 -6.407849 0.000000\n3.699573 -6.407849 0.000000\n0.000000 -4.271899 9.267184\nRb H Ru N Cl O\n1 18 1 6 4 8\ndirect\n0.500000 0.500000 0.500000 Rb\n0.575059 0.181553 0.061836 H\n0.181553 0.181553 0.061836 H\n0.181553 0.575059 0.061836 H\n0.424941 0.818447 0.938164 H\n0.818447 0.818447 0.938164 H\n0.818447 0.424941 0.938164 H\n0.647469 0.968732 0.194170 H\n0.968732 0.189629 0.194170 H\n0.189629 0.647469 0.194170 H\n0.647469 0.189629 0.194170 H\n0.189629 0.968732 0.194170 H\n0.968732 0.647469 0.194170 H\n0.352531 0.031268 0.805830 H\n0.031268 0.810371 0.805830 H\n0.810371 0.352531 0.805830 H\n0.352531 0.810371 0.805830 H\n0.810371 0.031268 0.805830 H\n0.031268 0.352531 0.805830 H\n0.000000 0.000000 0.000000 Ru\n0.683475 0.094300 0.127925 N\n0.094300 0.094300 0.127925 N\n0.094300 0.683475 0.127925 N\n0.316525 0.905700 0.872075 N\n0.905700 0.905700 0.872075 N\n0.905700 0.316525 0.872075 N\n0.369968 0.369968 0.890096 Cl\n0.630032 0.630032 0.109904 Cl\n0.186848 0.186848 0.439457 Cl\n0.813152 0.813152 0.560543 Cl\n0.134430 0.134430 0.596711 O\n0.865570 0.865570 0.403289 O\n0.989399 0.312418 0.385766 O\n0.312418 0.312418 0.385766 O\n0.312418 0.989399 0.385766 O\n0.010601 0.687582 0.614234 O\n0.687582 0.687582 0.614234 O\n0.687582 0.010601 0.614234 O\n",
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{
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"structure_string": "Na3 Mg4 In1 Si8 O22 F2\n1.0\n5.351448 0.000000 0.000000\n2.320283 9.666311 0.000000\n1.160752 4.832218 9.180149\nNa Mg In Si O F\n3 4 1 8 22 2\ndirect\n0.500048 0.273901 0.452987 Na\n0.499943 0.722778 0.555332 Na\n0.073949 0.470841 0.998933 Na\n0.999976 0.002449 0.994203 Mg\n0.500472 0.089698 0.819448 Mg\n0.500391 0.913551 0.171774 Mg\n0.999655 0.183245 0.633304 Mg\n0.999730 0.817874 0.363891 In\n0.796132 0.881152 0.666541 Si\n0.796765 0.539374 0.338095 Si\n0.203691 0.121379 0.338918 Si\n0.204305 0.452094 0.665572 Si\n0.291687 0.802389 0.832034 Si\n0.292636 0.632940 0.166341 Si\n0.707971 0.200888 0.166289 Si\n0.708894 0.365632 0.832115 Si\n0.291478 0.655104 0.999349 O\n0.709318 0.345562 0.999368 O\n0.787042 0.888879 0.509217 O\n0.797293 0.392585 0.494043 O\n0.203864 0.113776 0.493953 O\n0.214301 0.602031 0.509450 O\n0.080758 0.776832 0.746633 O\n0.079435 0.525522 0.252818 O\n0.922411 0.221804 0.252048 O\n0.921047 0.475848 0.747427 O\n0.730510 0.046317 0.670400 O\n0.720566 0.714616 0.328861 O\n0.280037 0.956303 0.328782 O\n0.270415 0.282849 0.670519 O\n0.217988 0.968770 0.833881 O\n0.217149 0.802372 0.166497 O\n0.782460 0.031357 0.166840 O\n0.781849 0.197837 0.833499 O\n0.579421 0.772650 0.765767 O\n0.579584 0.539574 0.233299 O\n0.417528 0.229045 0.230587 O\n0.417716 0.460644 0.768577 O\n0.710813 0.899715 0.001149 F\n0.287773 0.100821 0.001259 F\n",
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{
"id": "mp-1214670",
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"structure_string": "Ca8 Be4 Al4 Si18 H4 O56\n1.0\n0.000000 -5.070885 0.000000\n-11.820737 2.535442 0.000000\n0.000000 0.000000 -19.636818\nCa Be Al Si H O\n8 4 4 18 4 56\ndirect\n0.312184 0.165923 0.848077 Ca\n0.687816 0.834077 0.151923 Ca\n0.687816 0.834077 0.348077 Ca\n0.146261 0.834077 0.651923 Ca\n0.312184 0.165923 0.651923 Ca\n0.853739 0.165923 0.348077 Ca\n0.853739 0.165923 0.151923 Ca\n0.146261 0.834077 0.848077 Ca\n0.675128 0.751444 0.750000 Be\n0.324872 0.248556 0.250000 Be\n0.923684 0.248556 0.750000 Be\n0.076316 0.751444 0.250000 Be\n0.595383 0.190766 0.000000 Al\n0.404617 0.809234 0.000000 Al\n0.404617 0.809234 0.500000 Al\n0.595383 0.190766 0.500000 Al\n0.830901 0.661801 0.000000 Si\n0.169099 0.338199 0.000000 Si\n0.169099 0.338199 0.500000 Si\n0.830901 0.661801 0.500000 Si\n0.770013 0.000000 0.750000 Si\n0.229987 0.000000 0.250000 Si\n0.715629 0.000000 0.894996 Si\n0.284371 0.000000 0.105004 Si\n0.284371 0.000000 0.394996 Si\n0.715629 0.000000 0.605004 Si\n0.640525 0.572964 0.856982 Si\n0.359475 0.427036 0.143018 Si\n0.359475 0.427036 0.356982 Si\n0.067561 0.427036 0.643018 Si\n0.640525 0.572964 0.643018 Si\n0.932439 0.572964 0.356982 Si\n0.932439 0.572964 0.143018 Si\n0.067561 0.427036 0.856982 Si\n0.558985 0.313056 0.750000 H\n0.441015 0.686944 0.250000 H\n0.245929 0.686944 0.750000 H\n0.754071 0.313056 0.250000 H\n0.591829 0.236254 0.750000 O\n0.408171 0.763746 0.250000 O\n0.355575 0.763746 0.750000 O\n0.644425 0.236254 0.250000 O\n0.566734 0.000000 0.817004 O\n0.433266 0.000000 0.182996 O\n0.433266 0.000000 0.317004 O\n0.566734 0.000000 0.682996 O\n0.323108 0.529261 0.835750 O\n0.676892 0.470739 0.164250 O\n0.676892 0.470739 0.335750 O\n0.793847 0.470739 0.664250 O\n0.323108 0.529261 0.664250 O\n0.206153 0.529261 0.335750 O\n0.206153 0.529261 0.164250 O\n0.793847 0.470739 0.835750 O\n0.536444 0.885180 0.927762 O\n0.463556 0.114820 0.072238 O\n0.463556 0.114820 0.427762 O\n0.651264 0.114820 0.572238 O\n0.536444 0.885180 0.572238 O\n0.348736 0.885180 0.427762 O\n0.348736 0.885180 0.072238 O\n0.651264 0.114820 0.927762 O\n0.880738 0.882393 0.750000 O\n0.119262 0.117607 0.250000 O\n0.998344 0.117607 0.750000 O\n0.001656 0.882393 0.250000 O\n0.763022 0.691737 0.819278 O\n0.236978 0.308263 0.180722 O\n0.236978 0.308263 0.319278 O\n0.071285 0.308263 0.680722 O\n0.763022 0.691737 0.680722 O\n0.928715 0.691737 0.319278 O\n0.928715 0.691737 0.180722 O\n0.071285 0.308263 0.819278 O\n0.359606 0.261265 0.963207 O\n0.640394 0.738735 0.036793 O\n0.640394 0.738735 0.463207 O\n0.098341 0.738735 0.536793 O\n0.359606 0.261265 0.536793 O\n0.901659 0.261265 0.463207 O\n0.901659 0.261265 0.036793 O\n0.098341 0.738735 0.963207 O\n0.970265 0.000000 0.385986 O\n0.029735 0.000000 0.614014 O\n0.029735 0.000000 0.885986 O\n0.970265 0.000000 0.114014 O\n0.655457 0.586622 0.940244 O\n0.344543 0.413378 0.059756 O\n0.344543 0.413378 0.440244 O\n0.068835 0.413378 0.559756 O\n0.655457 0.586622 0.559756 O\n0.931165 0.586622 0.440244 O\n0.931165 0.586622 0.059756 O\n0.068835 0.413378 0.940244 O\n",
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{
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{
"id": "mp-720118",
"created_at": "2022-09-04T14:43:49.918744Z",
"structure_string": "Sr3 Nd10 Al12 Si18 N36 O18\n1.0\n9.544040 6.751989 0.000000\n-9.544040 6.751989 0.000000\n0.000000 6.738688 9.558115\nSr Nd Al Si N O\n3 10 12 18 36 18\ndirect\n0.424992 0.999971 0.319950 Sr\n0.999971 0.424992 0.319950 Sr\n0.999587 0.999587 0.002072 Sr\n0.579140 0.579140 0.747804 Nd\n0.750654 0.326780 0.668019 Nd\n0.326780 0.750654 0.668019 Nd\n0.002790 0.674762 0.577374 Nd\n0.674762 0.002790 0.577374 Nd\n0.575530 0.249574 0.419702 Nd\n0.249574 0.575530 0.419702 Nd\n0.326470 0.326470 0.252936 Nd\n0.673198 0.421053 0.002213 Nd\n0.421053 0.673198 0.002213 Nd\n0.999863 0.753707 0.837554 Al\n0.753119 0.161931 0.000273 Al\n0.161931 0.753119 0.000273 Al\n0.753707 0.999863 0.837554 Al\n0.837654 0.837654 0.409452 Al\n0.247383 0.409958 0.752927 Al\n0.409958 0.247383 0.752927 Al\n0.246397 0.246397 0.591723 Al\n0.591045 0.837887 0.162448 Al\n0.837887 0.591045 0.162448 Al\n0.000455 0.162666 0.246192 Al\n0.162666 0.000455 0.246192 Al\n0.699098 0.699098 0.999843 Si\n0.840038 0.840038 0.698566 Si\n0.160869 0.461729 0.998273 Si\n0.999520 0.299797 0.699784 Si\n0.999535 0.461384 0.839070 Si\n0.461384 0.999535 0.839070 Si\n0.699083 0.539086 0.461377 Si\n0.539086 0.699083 0.461377 Si\n0.299797 0.999520 0.699784 Si\n0.538717 0.538717 0.300585 Si\n0.000429 0.161387 0.537630 Si\n0.161387 0.000429 0.537630 Si\n0.841721 0.301290 0.159239 Si\n0.301290 0.841721 0.159239 Si\n0.699668 0.000077 0.301041 Si\n0.000077 0.699668 0.301041 Si\n0.461729 0.160869 0.998273 Si\n0.301416 0.301416 0.000042 Si\n0.688856 0.842506 0.999827 N\n0.842506 0.688856 0.999827 N\n0.695520 0.695520 0.853694 N\n0.305727 0.451762 0.999077 N\n0.846611 0.156146 0.843684 N\n0.156146 0.846611 0.843684 N\n0.480200 0.151290 0.847095 N\n0.151290 0.480200 0.847095 N\n0.311810 0.311810 0.846244 N\n0.000096 0.303990 0.550827 N\n0.000045 0.849903 0.672529 N\n0.849903 0.000045 0.672529 N\n0.843060 0.999615 0.311093 N\n0.672666 0.672666 0.477667 N\n0.853732 0.551019 0.451342 N\n0.551019 0.853732 0.451342 N\n0.153480 0.310669 0.690274 N\n0.310669 0.153480 0.690274 N\n0.996737 0.448391 0.696714 N\n0.448391 0.996737 0.696714 N\n0.521769 0.672239 0.327842 N\n0.672239 0.521769 0.327842 N\n0.000004 0.692899 0.156196 N\n0.303990 0.000096 0.550827 N\n0.150617 0.150617 0.522675 N\n0.999615 0.843060 0.311093 N\n0.698874 0.147238 0.304865 N\n0.147238 0.698874 0.304865 N\n0.550472 0.550472 0.145096 N\n0.849035 0.328136 0.999372 N\n0.328136 0.849035 0.999372 N\n0.692899 0.000004 0.156196 N\n0.158312 0.158312 0.152666 N\n0.001834 0.325440 0.144012 N\n0.325440 0.001834 0.144012 N\n0.451762 0.305727 0.999077 N\n0.749896 0.501163 0.749186 O\n0.501163 0.749896 0.749186 O\n0.811546 0.811546 0.578367 O\n0.999690 0.610244 0.812571 O\n0.610244 0.999690 0.812571 O\n0.391396 0.577188 0.610322 O\n0.577188 0.391396 0.610322 O\n0.240637 0.733278 0.512105 O\n0.733278 0.240637 0.512105 O\n0.999297 0.182379 0.391424 O\n0.389878 0.389878 0.423077 O\n0.423007 0.813432 0.186097 O\n0.813432 0.423007 0.186097 O\n0.506589 0.266137 0.244444 O\n0.266137 0.506589 0.244444 O\n0.182379 0.999297 0.391424 O\n0.187581 0.610068 0.999741 O\n0.610068 0.187581 0.999741 O\n",
"nsites": 97,
"nelements": 6,
"elements": [
"Sr",
"Nd",
"Al",
"Si",
"N",
"O"
],
"chemical_system": "Al-N-Nd-O-Si-Sr",
"density": 4.484491483183336,
"density_atomic": 0.07874183115727573,
"volume": 1231.873815662937,
"volume_molar": 7.647956202557216,
"formula_full": "Sr3 Nd10 Al12 Si18 N36 O18",
"formula_reduced": "Sr3Nd10Al12Si18(N2O)18",
"formula_anonymous": "A3B10C12D18E18F36",
"energy": -788.8618460299999,
"energy_per_atom": -8.132596350824741,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -763.49984603,
"band_gap": 2.9497,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009917,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:20.527000Z",
"spacegroup": 8
},
{
"id": "mp-1374975",
"created_at": "2022-09-04T14:43:23.473664Z",
"structure_string": "Li3 V1 Cr1 P2 H2 O10\n1.0\n5.228243 0.000000 0.000000\n-0.477975 5.555699 0.000000\n-2.201985 -2.886469 6.599769\nLi V Cr P H O\n3 1 1 2 2 10\ndirect\n0.234889 0.603683 0.828434 Li\n0.774594 0.407751 0.260543 Li\n0.480144 0.149343 0.156326 Li\n0.989439 0.996098 0.507179 V\n0.002830 0.000199 0.991530 Cr\n0.343285 0.638123 0.222443 P\n0.662301 0.366764 0.755268 P\n0.664884 0.910920 0.348030 H\n0.353334 0.061843 0.663159 H\n0.163458 0.951035 0.730011 O\n0.280150 0.787979 0.366026 O\n0.662016 0.654775 0.666205 O\n0.649037 0.752125 0.066942 O\n0.134844 0.665940 0.111967 O\n0.864056 0.324122 0.871826 O\n0.360417 0.239815 0.928398 O\n0.330938 0.345973 0.324449 O\n0.716369 0.239324 0.597753 O\n0.828930 0.055112 0.261642 O\n",
"nsites": 19,
"nelements": 6,
"elements": [
"Li",
"V",
"Cr",
"P",
"H",
"O"
],
"chemical_system": "Cr-H-Li-O-P-V",
"density": 3.0119868232031677,
"density_atomic": 0.09911294781112266,
"volume": 191.70048333349823,
"volume_molar": 6.076038391549265,
"formula_full": "Li3 V1 Cr1 P2 H2 O10",
"formula_reduced": "Li3VCrP2(HO5)2",
"formula_anonymous": "ABC2D2E3F10",
"energy": -90.15986819,
"energy_per_atom": -4.745256220526316,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.23286819,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.1183585,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.559000Z",
"spacegroup": 1
}
]
}