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{
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{
"id": "mp-756435",
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"structure_string": "Sr3 Nb4 O13\n1.0\n-1.994582 1.994582 18.359422\n1.994582 -1.994582 18.359422\n1.994582 1.994582 -18.359422\nSr Nb O\n3 4 13\ndirect\n0.369814 0.369814 0.000000 Sr\n0.500000 0.500000 0.000000 Sr\n0.630186 0.630186 0.000000 Sr\n0.058528 0.058528 0.000000 Nb\n0.188209 0.188209 0.000000 Nb\n0.811791 0.811791 0.000000 Nb\n0.941472 0.941472 0.000000 Nb\n0.000000 0.000000 0.000000 O\n0.109763 0.109763 0.000000 O\n0.552923 0.052923 0.500000 O\n0.235243 0.235243 0.000000 O\n0.671700 0.171700 0.500000 O\n0.947077 0.447077 0.500000 O\n0.828300 0.328300 0.500000 O\n0.764757 0.764757 0.000000 O\n0.890237 0.890237 0.000000 O\n0.171700 0.671700 0.500000 O\n0.328300 0.828300 0.500000 O\n0.447077 0.947077 0.500000 O\n0.052923 0.552923 0.500000 O\n",
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{
"id": "mp-1260118",
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"structure_string": "Sr3 Nd10 Al12 Si18 N36 O18\n1.0\n11.034080 0.026666 -3.884808\n-5.493544 9.541127 -3.883766\n0.007158 0.013632 11.674568\nSr Nd Al Si N O\n3 10 12 18 36 18\ndirect\n0.679881 0.423899 0.997748 Sr\n0.679881 0.997748 0.423899 Sr\n0.919064 0.975942 0.975942 Sr\n0.253475 0.575625 0.575625 Nd\n0.329924 0.750848 0.325005 Nd\n0.329924 0.325005 0.750848 Nd\n0.420538 0.002293 0.672039 Nd\n0.420538 0.672039 0.002293 Nd\n0.579566 0.572671 0.249824 Nd\n0.579566 0.249824 0.572671 Nd\n0.749173 0.329648 0.329648 Nd\n0.001085 0.675640 0.424908 Nd\n0.001085 0.424908 0.675640 Nd\n0.162573 0.999558 0.754404 Al\n0.000930 0.755340 0.162632 Al\n0.000930 0.162632 0.755340 Al\n0.162573 0.754404 0.999558 Al\n0.586413 0.836458 0.836458 Al\n0.250097 0.249162 0.412882 Al\n0.250097 0.412882 0.249162 Al\n0.411462 0.248150 0.248150 Al\n0.837754 0.590867 0.837846 Al\n0.837754 0.837846 0.590867 Al\n0.754894 0.000929 0.163470 Al\n0.754894 0.163470 0.000929 Al\n0.000534 0.698199 0.698199 Si\n0.299790 0.838185 0.838185 Si\n0.001556 0.160894 0.462309 Si\n0.302448 0.000000 0.300633 Si\n0.160959 0.998618 0.461181 Si\n0.160959 0.461181 0.998618 Si\n0.539152 0.700807 0.540075 Si\n0.539152 0.540075 0.700807 Si\n0.302448 0.300633 0.000000 Si\n0.700415 0.539316 0.539316 Si\n0.462660 0.999192 0.160090 Si\n0.462660 0.160090 0.999192 Si\n0.840484 0.842223 0.301853 Si\n0.840484 0.301853 0.842223 Si\n0.700530 0.700763 0.000872 Si\n0.700530 0.000872 0.700763 Si\n0.001556 0.462309 0.160894 Si\n0.002572 0.301105 0.301105 Si\n0.999914 0.681153 0.838744 N\n0.999914 0.838744 0.681153 N\n0.145955 0.693727 0.693727 N\n0.999525 0.304536 0.449826 N\n0.159651 0.845859 0.158601 N\n0.159651 0.158601 0.845859 N\n0.152982 0.480704 0.150985 N\n0.152982 0.150985 0.480704 N\n0.158968 0.316479 0.316479 N\n0.449928 0.997674 0.302498 N\n0.327635 0.999069 0.849388 N\n0.327635 0.849388 0.999069 N\n0.695773 0.846833 0.998517 N\n0.525880 0.675037 0.675037 N\n0.550706 0.856392 0.553031 N\n0.550706 0.553031 0.856392 N\n0.325037 0.161960 0.325207 N\n0.325037 0.325207 0.161960 N\n0.301615 0.992221 0.446432 N\n0.301615 0.446432 0.992221 N\n0.671814 0.521824 0.672334 N\n0.671814 0.672334 0.521824 N\n0.847669 0.000059 0.700810 N\n0.449928 0.302498 0.997674 N\n0.478764 0.150289 0.150289 N\n0.695773 0.998517 0.846833 N\n0.696000 0.700725 0.147298 N\n0.696000 0.147298 0.700725 N\n0.855404 0.550438 0.550438 N\n0.000059 0.849183 0.329157 N\n0.000059 0.329157 0.849183 N\n0.847669 0.700810 0.000059 N\n0.854747 0.153784 0.153784 N\n0.856946 0.002606 0.325089 N\n0.856946 0.325089 0.002606 N\n0.999525 0.449826 0.304536 N\n0.250122 0.748550 0.500876 O\n0.250122 0.500876 0.748550 O\n0.419648 0.809251 0.809251 O\n0.188856 0.997824 0.609947 O\n0.188856 0.609947 0.997824 O\n0.387430 0.396679 0.581103 O\n0.387430 0.581103 0.396679 O\n0.485206 0.239956 0.729777 O\n0.485206 0.729777 0.239956 O\n0.608649 0.996819 0.180736 O\n0.581355 0.390843 0.390843 O\n0.809134 0.422698 0.817014 O\n0.809134 0.817014 0.422698 O\n0.756155 0.508404 0.266919 O\n0.756155 0.266919 0.508404 O\n0.608649 0.180736 0.996819 O\n0.997390 0.186291 0.609258 O\n0.997390 0.609258 0.186291 O\n",
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"elements": [
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],
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"density": 4.484323668136778,
"density_atomic": 0.07873888454357132,
"volume": 1231.9199155827973,
"volume_molar": 7.64824240895559,
"formula_full": "Sr3 Nd10 Al12 Si18 N36 O18",
"formula_reduced": "Sr3Nd10Al12Si18(N2O)18",
"formula_anonymous": "A3B10C12D18E18F36",
"energy": -789.1969652399999,
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"updated_at": "2021-11-28T01:37:52.084000Z",
"spacegroup": 8
},
{
"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",
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"elements": [
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"density": 4.484491483183336,
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"formula_full": "Sr3 Nd10 Al12 Si18 N36 O18",
"formula_reduced": "Sr3Nd10Al12Si18(N2O)18",
"formula_anonymous": "A3B10C12D18E18F36",
"energy": -788.8618460299999,
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},
{
"id": "mp-1218466",
"created_at": "2022-09-04T14:46:29.532632Z",
"structure_string": "Sr3 Nd1 Co2 O8\n1.0\n2.713670 -6.244418 0.000000\n2.713670 6.244418 0.000000\n0.000000 0.000000 5.393841\nSr Nd Co O\n3 1 2 8\ndirect\n0.643448 0.356552 0.000000 Sr\n0.358855 0.641145 0.000000 Sr\n0.855838 0.144162 0.500000 Sr\n0.137388 0.862612 0.500000 Nd\n0.498283 0.501717 0.500000 Co\n0.998602 0.001398 0.000000 Co\n0.845461 0.154539 0.000000 O\n0.326337 0.673663 0.500000 O\n0.661963 0.338037 0.500000 O\n0.158459 0.841541 0.000000 O\n0.761239 0.753556 0.745690 O\n0.246444 0.238761 0.254310 O\n0.761239 0.753556 0.254310 O\n0.246444 0.238761 0.745690 O\n",
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"elements": [
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],
"chemical_system": "Co-Nd-O-Sr",
"density": 5.931450718529446,
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"volume": 182.80039769616477,
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"formula_full": "Sr3 Nd1 Co2 O8",
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"updated_at": "2021-11-28T01:37:38.352000Z",
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},
{
"id": "mp-1218490",
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"structure_string": "Sr3 Nd1 Cu1 Ru1 O8\n1.0\n-3.939032 3.939032 0.000000\n-3.922986 -3.922986 0.000000\n-1.969516 1.969516 6.273448\nSr Nd Cu Ru O\n3 1 1 1 8\ndirect\n0.856499 0.500000 0.287002 Sr\n0.354357 0.000000 0.291287 Sr\n0.141930 0.500000 0.716139 Sr\n0.637861 0.000000 0.724279 Nd\n0.994757 0.000000 0.010487 Cu\n0.496468 0.500000 0.007064 Ru\n0.747763 0.248042 0.985936 O\n0.266302 0.751958 0.985936 O\n0.266302 0.248042 0.985936 O\n0.747763 0.751958 0.985936 O\n0.165230 0.000000 0.669540 O\n0.663468 0.500000 0.673064 O\n0.339270 0.500000 0.321460 O\n0.822032 0.000000 0.355937 O\n",
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"elements": [
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],
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"density": 5.992756049207108,
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"volume": 193.8842653489004,
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"formula_full": "Sr3 Nd1 Cu1 Ru1 O8",
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},
{
"id": "mp-1218438",
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"structure_string": "Sr3 Nd1 Fe2 O8\n1.0\n2.739379 -6.350883 0.000000\n2.739379 6.350883 0.000000\n0.000000 0.000000 5.493202\nSr Nd Fe O\n3 1 2 8\ndirect\n0.645501 0.354499 0.000000 Sr\n0.355697 0.644303 0.000000 Sr\n0.854589 0.145411 0.500000 Sr\n0.140676 0.859324 0.500000 Nd\n0.501307 0.498693 0.500000 Fe\n0.997248 0.002752 0.000000 Fe\n0.841551 0.158449 0.000000 O\n0.323480 0.676520 0.500000 O\n0.664533 0.335467 0.500000 O\n0.160886 0.839114 0.000000 O\n0.252695 0.245429 0.257862 O\n0.754571 0.747305 0.742138 O\n0.754571 0.747305 0.257862 O\n0.252695 0.245429 0.742138 O\n",
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"formula_full": "Sr3 Nd1 Fe2 O8",
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},
{
"id": "mp-1218352",
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"structure_string": "Sr3 Nd1 Mn2 O8\n1.0\n2.767016 -6.182937 0.000000\n2.767016 6.182937 0.000000\n0.000000 0.000000 5.545474\nSr Nd Mn O\n3 1 2 8\ndirect\n0.643700 0.356300 0.000000 Sr\n0.357910 0.642090 0.000000 Sr\n0.855879 0.144121 0.500000 Sr\n0.137144 0.862856 0.500000 Nd\n0.499167 0.500833 0.500000 Mn\n0.998558 0.001442 0.000000 Mn\n0.841614 0.158386 0.000000 O\n0.330117 0.669883 0.500000 O\n0.659321 0.340679 0.500000 O\n0.160217 0.839783 0.000000 O\n0.250753 0.242567 0.258698 O\n0.757433 0.749247 0.741302 O\n0.250753 0.242567 0.741302 O\n0.757433 0.749247 0.258698 O\n",
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],
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"formula_full": "Sr3 Nd1 Mn2 O8",
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},
{
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