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{
"id": "mp-672715",
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},
{
"id": "mp-707874",
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"structure_string": "Ba14 Cu6 H34\n1.0\n5.951694 -10.308636 0.000000\n5.951694 10.308636 0.000000\n0.000000 0.000000 7.447985\nBa Cu H\n14 6 34\ndirect\n0.878463 0.153113 0.672817 Ba\n0.846887 0.725350 0.672817 Ba\n0.274650 0.121537 0.672817 Ba\n0.153113 0.878463 0.172817 Ba\n0.725350 0.846887 0.172817 Ba\n0.121537 0.274650 0.172817 Ba\n0.452967 0.557212 0.533063 Ba\n0.442788 0.895755 0.533063 Ba\n0.104245 0.547033 0.533063 Ba\n0.557212 0.452967 0.033063 Ba\n0.895755 0.442788 0.033063 Ba\n0.547033 0.104245 0.033063 Ba\n0.666667 0.333333 0.515387 Ba\n0.333333 0.666667 0.015387 Ba\n0.656316 0.836726 0.758742 Cu\n0.163274 0.819590 0.758742 Cu\n0.180410 0.343684 0.758742 Cu\n0.836726 0.656316 0.258742 Cu\n0.819590 0.163274 0.258742 Cu\n0.343684 0.180410 0.258742 Cu\n0.586188 0.907639 0.863344 H\n0.092361 0.678549 0.863344 H\n0.321451 0.413812 0.863344 H\n0.907639 0.586188 0.363344 H\n0.678549 0.092361 0.363344 H\n0.413812 0.321451 0.363344 H\n0.637666 0.819807 0.538544 H\n0.180193 0.817859 0.538544 H\n0.182141 0.362334 0.538544 H\n0.819807 0.637666 0.038544 H\n0.817859 0.180193 0.038544 H\n0.362334 0.182141 0.038544 H\n0.603895 0.692721 0.849192 H\n0.307279 0.911173 0.849192 H\n0.088827 0.396105 0.849192 H\n0.692721 0.603895 0.349192 H\n0.911173 0.307279 0.349192 H\n0.396105 0.088827 0.349192 H\n0.812227 0.914530 0.812525 H\n0.085470 0.897697 0.812525 H\n0.102303 0.187773 0.812525 H\n0.914530 0.812227 0.312525 H\n0.897697 0.085470 0.312525 H\n0.187773 0.102303 0.312525 H\n0.876736 0.376518 0.690053 H\n0.623482 0.500218 0.690053 H\n0.499782 0.123264 0.690053 H\n0.376518 0.876736 0.190053 H\n0.500218 0.623482 0.190053 H\n0.123264 0.499782 0.190053 H\n0.666667 0.333333 0.180065 H\n0.333333 0.666667 0.680065 H\n0.666667 0.333333 0.871323 H\n0.333333 0.666667 0.371323 H\n",
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"formula_full": "Ba14 Cu6 H34",
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"energy": -194.31646437,
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{
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"created_at": "2022-09-04T14:45:03.976539Z",
"structure_string": "Ba28 C4 N24\n1.0\n12.314301 0.000000 0.000000\n0.000000 7.120689 0.000000\n0.000000 0.000000 13.922252\nBa C N\n28 4 24\ndirect\n0.049966 0.744891 0.992041 Ba\n0.450034 0.755109 0.492041 Ba\n0.549966 0.755109 0.007959 Ba\n0.950034 0.744891 0.507959 Ba\n0.950034 0.255109 0.007959 Ba\n0.549966 0.244891 0.507959 Ba\n0.450034 0.244891 0.992041 Ba\n0.049966 0.255109 0.492041 Ba\n0.206543 0.867404 0.621438 Ba\n0.293457 0.632596 0.121438 Ba\n0.706543 0.632596 0.378562 Ba\n0.793457 0.867404 0.878562 Ba\n0.793457 0.132596 0.378562 Ba\n0.706543 0.367404 0.878562 Ba\n0.293457 0.367404 0.621438 Ba\n0.206543 0.132596 0.121438 Ba\n0.303329 0.632588 0.852306 Ba\n0.196671 0.867412 0.352306 Ba\n0.803329 0.867412 0.147694 Ba\n0.696671 0.632588 0.647694 Ba\n0.696671 0.367412 0.147694 Ba\n0.803329 0.132588 0.647694 Ba\n0.196671 0.132588 0.852306 Ba\n0.303329 0.367412 0.352306 Ba\n0.000000 0.485864 0.750000 Ba\n0.500000 0.014136 0.250000 Ba\n0.000000 0.514136 0.250000 Ba\n0.500000 0.985864 0.750000 Ba\n0.000000 0.929848 0.750000 C\n0.500000 0.570152 0.250000 C\n0.000000 0.070152 0.250000 C\n0.500000 0.429848 0.750000 C\n0.097363 0.802587 0.786957 N\n0.402637 0.697413 0.286957 N\n0.597363 0.697413 0.213043 N\n0.902637 0.802587 0.713043 N\n0.902637 0.197413 0.213043 N\n0.597363 0.302587 0.713043 N\n0.402637 0.302587 0.786957 N\n0.097363 0.197413 0.286957 N\n0.153155 0.609240 0.493276 N\n0.346845 0.890760 0.993276 N\n0.653155 0.890760 0.506724 N\n0.846845 0.609240 0.006724 N\n0.846845 0.390760 0.506724 N\n0.653155 0.109240 0.006724 N\n0.346845 0.109240 0.493276 N\n0.153155 0.390760 0.993276 N\n0.469892 0.553792 0.664240 N\n0.030108 0.946208 0.164240 N\n0.969892 0.946208 0.335760 N\n0.530108 0.553792 0.835760 N\n0.530108 0.446208 0.335760 N\n0.969892 0.053792 0.835760 N\n0.030108 0.053792 0.664240 N\n0.469892 0.446208 0.164240 N\n",
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"elements": [
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"formula_full": "Ba28 C4 N24",
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{
"id": "mp-23547",
"created_at": "2022-09-04T14:39:33.663059Z",
"structure_string": "Ba7 Cl2 F12\n1.0\n5.399729 -9.352605 0.000000\n5.399729 9.352605 0.000000\n0.000000 0.000000 4.235524\nBa Cl F\n7 2 12\ndirect\n0.954188 0.220964 0.500000 Ba\n0.779036 0.733224 0.500000 Ba\n0.266776 0.045812 0.500000 Ba\n0.077527 0.635561 0.000000 Ba\n0.364439 0.441966 0.000000 Ba\n0.558034 0.922473 0.000000 Ba\n0.666667 0.333333 0.000000 Ba\n0.333333 0.666667 0.500000 Cl\n0.000000 0.000000 0.000000 Cl\n0.714952 0.944735 0.500000 F\n0.055265 0.770218 0.500000 F\n0.229782 0.285048 0.500000 F\n0.881423 0.429005 0.500000 F\n0.570995 0.452418 0.500000 F\n0.547582 0.118577 0.500000 F\n0.096812 0.397068 0.000000 F\n0.602932 0.699743 0.000000 F\n0.300257 0.903188 0.000000 F\n0.787748 0.177987 0.000000 F\n0.822013 0.609761 0.000000 F\n0.390239 0.212252 0.000000 F\n",
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{
"id": "mp-1228287",
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"structure_string": "Ba7 Cd31\n1.0\n5.415667 -9.380210 0.000000\n5.415667 9.380210 0.000000\n0.000000 0.000000 10.554280\nBa Cd\n7 31\ndirect\n0.000000 0.000000 0.500000 Ba\n0.333333 0.666667 0.500000 Ba\n0.165904 0.331808 0.000000 Ba\n0.668192 0.834096 0.000000 Ba\n0.165904 0.834096 0.000000 Ba\n0.666667 0.333333 0.288004 Ba\n0.666667 0.333333 0.711996 Ba\n0.393366 0.333281 0.500000 Cd\n0.666719 0.060085 0.500000 Cd\n0.939915 0.606634 0.500000 Cd\n0.939915 0.333281 0.500000 Cd\n0.666719 0.606634 0.500000 Cd\n0.393366 0.060085 0.500000 Cd\n0.164870 0.329740 0.331732 Cd\n0.670260 0.835130 0.331732 Cd\n0.164870 0.835130 0.331732 Cd\n0.164870 0.329740 0.668268 Cd\n0.670260 0.835130 0.668268 Cd\n0.164870 0.835130 0.668268 Cd\n0.000000 0.000000 0.150565 Cd\n0.333333 0.666667 0.146421 Cd\n0.333333 0.666667 0.853579 Cd\n0.000000 0.000000 0.849435 Cd\n0.298688 0.149344 0.240434 Cd\n0.850656 0.149344 0.240434 Cd\n0.850656 0.701312 0.240434 Cd\n0.482701 0.517299 0.235621 Cd\n0.034599 0.517299 0.235621 Cd\n0.482701 0.965401 0.235621 Cd\n0.034599 0.517299 0.764379 Cd\n0.482701 0.517299 0.764379 Cd\n0.482701 0.965401 0.764379 Cd\n0.850656 0.149344 0.759566 Cd\n0.298688 0.149344 0.759566 Cd\n0.850656 0.701312 0.759566 Cd\n0.466855 0.233428 0.000000 Cd\n0.766572 0.233428 0.000000 Cd\n0.766572 0.533145 0.000000 Cd\n",
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{
"id": "mp-556409",
"created_at": "2022-09-04T14:41:19.840083Z",
"structure_string": "Ba7 Ca2 Mn5 O20\n1.0\n17.508056 -2.952895 0.000000\n17.508056 2.952895 0.000000\n17.010023 0.000000 5.090258\nBa Ca Mn O\n7 2 5 20\ndirect\n0.854332 0.854332 0.854332 Ba\n0.145668 0.145668 0.145668 Ba\n0.000000 0.000000 0.000000 Ba\n0.387923 0.387923 0.387923 Ba\n0.773250 0.773250 0.773250 Ba\n0.226750 0.226750 0.226750 Ba\n0.612077 0.612077 0.612077 Ba\n0.074550 0.074550 0.074550 Ca\n0.925450 0.925450 0.925450 Ca\n0.697014 0.697014 0.697014 Mn\n0.302986 0.302986 0.302986 Mn\n0.549431 0.549431 0.549431 Mn\n0.450569 0.450569 0.450569 Mn\n0.500000 0.500000 0.500000 Mn\n0.722924 0.262221 0.722924 O\n0.392100 0.867167 0.867167 O\n0.262221 0.722924 0.722924 O\n0.867167 0.867167 0.392100 O\n0.737779 0.277076 0.277076 O\n0.376816 0.816610 0.376816 O\n0.816610 0.376816 0.376816 O\n0.623184 0.183390 0.623184 O\n0.722924 0.722924 0.262221 O\n0.277076 0.737779 0.277076 O\n0.664771 0.664771 0.664771 O\n0.132833 0.607900 0.132833 O\n0.376816 0.376816 0.816610 O\n0.867167 0.392100 0.867167 O\n0.132833 0.132833 0.607900 O\n0.183390 0.623184 0.623184 O\n0.607900 0.132833 0.132833 O\n0.335229 0.335229 0.335229 O\n0.623184 0.623184 0.183390 O\n0.277076 0.277076 0.737779 O\n",
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{
"id": "mp-560912",
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"structure_string": "Ba7 Ca2 Mn3 V2 O20\n1.0\n5.830107 -0.000417 16.715417\n2.831068 5.096588 16.715417\n-0.000709 -0.000417 17.702975\nBa Ca Mn V O\n7 2 3 2 20\ndirect\n0.611669 0.611669 0.611669 Ba\n0.388331 0.388331 0.388331 Ba\n0.854103 0.854103 0.854103 Ba\n0.000000 0.000000 0.000000 Ba\n0.145897 0.145897 0.145897 Ba\n0.773896 0.773896 0.773896 Ba\n0.226104 0.226104 0.226104 Ba\n0.074650 0.074650 0.074650 Ca\n0.925350 0.925350 0.925350 Ca\n0.450556 0.450556 0.450556 Mn\n0.549444 0.549444 0.549444 Mn\n0.500000 0.500000 0.500000 Mn\n0.697052 0.697052 0.697052 V\n0.302948 0.302948 0.302948 V\n0.185003 0.622553 0.622553 O\n0.263331 0.721905 0.721905 O\n0.664358 0.664358 0.664358 O\n0.278095 0.278095 0.736669 O\n0.389541 0.868274 0.868274 O\n0.610459 0.131726 0.131726 O\n0.622553 0.622553 0.185003 O\n0.131726 0.610459 0.131726 O\n0.335642 0.335642 0.335642 O\n0.868274 0.868274 0.389541 O\n0.278095 0.736669 0.278095 O\n0.721905 0.263331 0.721905 O\n0.736669 0.278095 0.278095 O\n0.131726 0.131726 0.610459 O\n0.377447 0.814997 0.377447 O\n0.814997 0.377447 0.377447 O\n0.377447 0.377447 0.814997 O\n0.721905 0.721905 0.263331 O\n0.868274 0.389541 0.868274 O\n0.622553 0.185003 0.622553 O\n",
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"formula_full": "Ba7 Ca2 Mn3 V2 O20",
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