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{
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{
"id": "mp-1210863",
"created_at": "2022-09-04T14:48:28.905341Z",
"structure_string": "Mn1 C6 O6\n1.0\n-4.709311 -8.156765 0.013820\n2.106108 -6.653805 0.006910\n-2.369316 -4.103776 12.347575\nMn C O\n1 6 6\ndirect\n0.000000 0.000000 0.000000 Mn\n0.686818 0.000000 0.503741 C\n0.313182 0.000000 0.496259 C\n0.684448 0.230581 0.003115 C\n0.315552 0.769419 0.996885 C\n0.915029 0.769419 0.003115 C\n0.084971 0.230581 0.996885 C\n0.572238 0.228544 0.503679 O\n0.427762 0.771456 0.496321 O\n0.734376 0.000000 0.997844 O\n0.199217 0.228544 0.496321 O\n0.265624 0.000000 0.002156 O\n0.800783 0.771456 0.503679 O\n",
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{
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"nsites": 40,
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"density_atomic": 0.06358340327542009,
"volume": 629.094982958597,
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"formula_full": "Ba4 Ca4 Eu4 Bi4 O24",
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"spacegroup": 48
},
{
"id": "mp-1199561",
"created_at": "2022-09-04T14:48:28.275616Z",
"structure_string": "Fe8 Si8 O24\n1.0\n9.226737 0.000000 0.000000\n0.000000 5.315424 0.000000\n0.000000 2.170403 9.338337\nFe Si O\n8 8 24\ndirect\n0.846319 0.522297 0.747692 Fe\n0.346319 0.977703 0.252308 Fe\n0.153681 0.477703 0.252308 Fe\n0.653681 0.022297 0.747692 Fe\n0.487663 0.526328 0.748271 Fe\n0.987663 0.973672 0.251729 Fe\n0.512337 0.473672 0.251729 Fe\n0.012337 0.026328 0.748271 Fe\n0.162168 0.256816 0.954228 Si\n0.662168 0.243184 0.045772 Si\n0.837832 0.743184 0.045772 Si\n0.337832 0.756816 0.954228 Si\n0.666048 0.809362 0.447157 Si\n0.166048 0.690638 0.552843 Si\n0.333952 0.190638 0.552843 Si\n0.833952 0.309362 0.447157 Si\n0.161620 0.192001 0.128981 O\n0.661620 0.307999 0.871019 O\n0.838380 0.807999 0.871019 O\n0.338380 0.692001 0.128981 O\n0.662448 0.731952 0.622933 O\n0.162448 0.768048 0.377067 O\n0.337552 0.268048 0.377067 O\n0.837552 0.231952 0.622933 O\n0.005276 0.289632 0.875536 O\n0.505276 0.210368 0.124464 O\n0.994724 0.710368 0.124464 O\n0.494724 0.789632 0.875536 O\n0.521067 0.751805 0.364213 O\n0.021067 0.748195 0.635787 O\n0.478933 0.248195 0.635787 O\n0.978933 0.251805 0.364213 O\n0.231688 0.010202 0.894475 O\n0.731688 0.489798 0.105525 O\n0.768312 0.989798 0.105525 O\n0.268312 0.510202 0.894475 O\n0.796241 0.625878 0.397019 O\n0.296241 0.874122 0.602981 O\n0.203759 0.374122 0.602981 O\n0.703759 0.125878 0.397019 O\n",
"nsites": 40,
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"elements": [
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"density": 3.826685495614563,
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"volume": 457.98957997841615,
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"formula_full": "Fe8 Si8 O24",
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"spacegroup": 14
},
{
"id": "mp-861983",
"created_at": "2022-09-04T14:48:28.304398Z",
"structure_string": "Ti2 Mn1 Fe1\n1.0\n0.000000 2.969305 2.969305\n2.969305 0.000000 2.969305\n2.969305 2.969305 0.000000\nTi Mn Fe\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ti\n0.750000 0.750000 0.750000 Ti\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Fe\n",
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"elements": [
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"density": 6.54953662772013,
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"volume": 52.35937145383409,
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"formula_full": "Ti2 Mn1 Fe1",
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"formula_anonymous": "ABC2",
"energy": -34.77681385,
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"spacegroup": 225
},
{
"id": "mp-1374018",
"created_at": "2022-09-04T14:48:28.310206Z",
"structure_string": "Ca6 Sn4 O14\n1.0\n2.823934 -9.964178 0.000000\n2.823934 9.964178 0.000000\n0.000000 0.000000 5.784851\nCa Sn O\n6 4 14\ndirect\n0.240493 0.240493 0.301861 Ca\n0.759507 0.759507 0.801861 Ca\n0.043948 0.427105 0.195214 Ca\n0.956052 0.572895 0.695214 Ca\n0.427105 0.043948 0.195214 Ca\n0.572895 0.956052 0.695214 Ca\n0.848696 0.647937 0.249710 Sn\n0.151304 0.352063 0.749710 Sn\n0.352063 0.151304 0.749710 Sn\n0.647937 0.848696 0.249710 Sn\n0.635671 0.037121 0.288630 O\n0.364329 0.962879 0.788630 O\n0.962879 0.364329 0.788630 O\n0.037121 0.635671 0.288630 O\n0.436743 0.677498 0.946884 O\n0.563257 0.322502 0.446884 O\n0.322502 0.563257 0.446884 O\n0.677498 0.436743 0.946884 O\n0.977868 0.136042 0.054634 O\n0.022132 0.863958 0.554634 O\n0.647888 0.647888 0.207993 O\n0.352112 0.352112 0.707993 O\n0.136042 0.977868 0.054634 O\n0.863958 0.022132 0.554634 O\n",
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"formula_full": "Ca6 Sn4 O14",
"formula_reduced": "Ca3Sn2O7",
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"energy": -163.84046604,
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"spacegroup": 36
},
{
"id": "mp-1206321",
"created_at": "2022-09-04T14:48:28.318652Z",
"structure_string": "Yb2 Tl2 Br6\n1.0\n2.137298 -7.175224 0.000000\n2.137298 7.175224 0.000000\n0.000000 0.000000 10.850527\nYb Tl Br\n2 2 6\ndirect\n0.000000 0.000000 0.000000 Yb\n0.000000 0.000000 0.500000 Yb\n0.254484 0.745516 0.250000 Tl\n0.745516 0.254484 0.750000 Tl\n0.631108 0.368892 0.051202 Br\n0.368892 0.631108 0.948798 Br\n0.368892 0.631108 0.551202 Br\n0.631108 0.368892 0.448798 Br\n0.930352 0.069648 0.250000 Br\n0.069648 0.930352 0.750000 Br\n",
"nsites": 10,
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"elements": [
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],
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"volume": 332.798508046986,
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"spacegroup": 63
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{
"id": "mp-705479",
"created_at": "2022-09-04T14:48:28.321444Z",
"structure_string": "Sn4 H24 Cl16 O12\n1.0\n11.428997 0.000000 0.000000\n0.000000 6.526752 0.000000\n0.000000 0.131630 12.105801\nSn H Cl O\n4 24 16 12\ndirect\n0.734375 0.635904 0.164311 Sn\n0.234375 0.364096 0.335689 Sn\n0.265625 0.364096 0.835689 Sn\n0.765625 0.635904 0.664311 Sn\n0.848306 0.385009 0.328110 H\n0.348306 0.614991 0.171890 H\n0.151694 0.614991 0.671890 H\n0.651694 0.385009 0.828110 H\n0.937249 0.571590 0.292366 H\n0.437249 0.428410 0.207634 H\n0.062751 0.428410 0.707634 H\n0.562751 0.571590 0.792366 H\n0.856323 0.574104 0.971880 H\n0.356323 0.425896 0.528120 H\n0.143677 0.425896 0.028120 H\n0.643677 0.574104 0.471880 H\n0.789032 0.362306 0.991201 H\n0.289032 0.637694 0.508799 H\n0.210968 0.637694 0.008799 H\n0.710968 0.362306 0.491201 H\n0.751426 0.108138 0.864451 H\n0.251426 0.891862 0.635549 H\n0.248574 0.891862 0.135549 H\n0.748574 0.108138 0.364451 H\n0.655520 0.116754 0.956595 H\n0.155520 0.883246 0.543405 H\n0.344480 0.883246 0.043405 H\n0.844480 0.116754 0.456595 H\n0.594989 0.767167 0.029983 Cl\n0.094989 0.232833 0.470017 Cl\n0.405011 0.232833 0.970017 Cl\n0.905011 0.767167 0.529983 Cl\n0.630642 0.313208 0.186236 Cl\n0.130642 0.686792 0.313764 Cl\n0.369358 0.686792 0.813764 Cl\n0.869358 0.313208 0.686236 Cl\n0.637418 0.787005 0.324390 Cl\n0.137418 0.212995 0.175610 Cl\n0.362582 0.212995 0.675610 Cl\n0.862582 0.787005 0.824390 Cl\n0.875345 0.901732 0.141214 Cl\n0.375345 0.098268 0.358786 Cl\n0.124655 0.098268 0.858786 Cl\n0.624655 0.901732 0.641214 Cl\n0.867647 0.492050 0.270642 O\n0.367647 0.507950 0.229358 O\n0.132353 0.507950 0.729358 O\n0.632353 0.492050 0.770642 O\n0.831111 0.476422 0.030208 O\n0.331111 0.523578 0.469792 O\n0.168889 0.523578 0.969792 O\n0.668889 0.476422 0.530208 O\n0.707176 0.203478 0.911113 O\n0.207176 0.796522 0.588887 O\n0.292824 0.796522 0.088887 O\n0.792824 0.203478 0.411113 O\n",
"nsites": 56,
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"formula_full": "Sn4 H24 Cl16 O12",
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{
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"structure_string": "Dy10 Bi2 Au4\n1.0\n-3.708418 3.708418 8.818309\n3.708418 -3.708418 8.818309\n3.708418 3.708418 -8.818309\nDy Bi Au\n10 2 4\ndirect\n0.829107 0.995526 0.500000 Dy\n0.670893 0.170893 0.166419 Dy\n0.004474 0.504474 0.833581 Dy\n0.495526 0.329107 0.500000 Dy\n0.500000 0.500000 0.000000 Dy\n0.504474 0.670893 0.500000 Dy\n0.329107 0.829107 0.833581 Dy\n0.170893 0.004474 0.500000 Dy\n0.995526 0.495526 0.166419 Dy\n0.000000 0.000000 0.000000 Dy\n0.250000 0.250000 0.000000 Bi\n0.750000 0.750000 0.000000 Bi\n0.872814 0.372814 0.245629 Au\n0.127186 0.627186 0.754371 Au\n0.627186 0.872814 0.500000 Au\n0.372814 0.127186 0.500000 Au\n",
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{
"id": "mp-1376587",
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"structure_string": "Li2 Ti2 Si6 O16\n1.0\n7.099032 0.000000 0.000000\n-1.111134 7.103096 0.000000\n-2.036254 -3.796057 6.171646\nLi Ti Si O\n2 2 6 16\ndirect\n0.377285 0.801750 0.196099 Li\n0.622715 0.198250 0.803901 Li\n0.046584 0.122720 0.817943 Ti\n0.953416 0.877280 0.182057 Ti\n0.225442 0.732215 0.786400 Si\n0.810904 0.623225 0.538874 Si\n0.666318 0.741302 0.814029 Si\n0.333682 0.258698 0.185971 Si\n0.189096 0.376775 0.461126 Si\n0.774558 0.267785 0.213600 Si\n0.181862 0.869861 0.881976 O\n0.689114 0.713292 0.626233 O\n0.261503 0.483329 0.965285 O\n0.851231 0.364512 0.689256 O\n0.800091 0.927654 0.869437 O\n0.033437 0.749558 0.563596 O\n0.425668 0.814572 0.724755 O\n0.695802 0.715084 0.280291 O\n0.304198 0.284916 0.719709 O\n0.574332 0.185428 0.275245 O\n0.966563 0.250442 0.436404 O\n0.199909 0.072346 0.130563 O\n0.148769 0.635488 0.310744 O\n0.738497 0.516671 0.034715 O\n0.310886 0.286708 0.373767 O\n0.818138 0.130139 0.118024 O\n",
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