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{
"id": "mp-1235354",
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"structure_string": "Li1 Tl6 Si2 O7\n1.0\n0.000113 -0.000289 -5.202926\n-8.515846 0.000514 0.000294\n-4.258372 7.372895 0.000449\nLi Tl Si O\n1 6 2 7\ndirect\n0.361583 0.999972 0.000037 Li\n0.726524 0.711267 0.381590 Tl\n0.726578 0.907080 0.711236 Tl\n0.726545 0.381612 0.907259 Tl\n0.194059 0.270521 0.631621 Tl\n0.194044 0.097741 0.270614 Tl\n0.194086 0.631961 0.097644 Tl\n0.213142 0.666679 0.666724 Si\n0.687768 0.333491 0.333275 Si\n0.247316 0.876999 0.605032 O\n0.247346 0.517645 0.877027 O\n0.247372 0.604931 0.518246 O\n0.789051 0.127610 0.391452 O\n0.789027 0.480827 0.127324 O\n0.789222 0.391695 0.480872 O\n0.364837 0.333367 0.333350 O\n",
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"elements": [
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"formula_full": "Li1 Tl6 Si2 O7",
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"spacegroup": 143
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{
"id": "mp-573588",
"created_at": "2022-09-04T14:41:54.069208Z",
"structure_string": "Cd4 I8\n1.0\n29.756202 -2.173164 0.000000\n29.756202 2.173164 0.000000\n29.597491 0.000000 3.760684\nCd I\n4 8\ndirect\n0.458368 0.458368 0.458368 Cd\n0.958360 0.958360 0.958360 Cd\n0.041640 0.041640 0.041640 Cd\n0.541632 0.541632 0.541632 Cd\n0.144342 0.144342 0.144342 I\n0.689004 0.689004 0.689004 I\n0.227607 0.227607 0.227607 I\n0.772393 0.772393 0.772393 I\n0.394284 0.394284 0.394284 I\n0.605716 0.605716 0.605716 I\n0.310996 0.310996 0.310996 I\n0.855658 0.855658 0.855658 I\n",
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"elements": [
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"density": 5.00131533219417,
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"volume": 486.37006622904806,
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"formula_full": "Cd4 I8",
"formula_reduced": "CdI2",
"formula_anonymous": "AB2",
"energy": -25.493599190000005,
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"updated_at": "2021-11-28T01:35:34.261000Z",
"spacegroup": 166
},
{
"id": "mp-40251",
"created_at": "2022-09-04T14:41:54.111300Z",
"structure_string": "Ba1 La1 Mg1 Ta1 O6\n1.0\n0.000000 4.062703 4.062703\n4.062703 0.000000 4.062703\n4.062703 4.062703 0.000000\nBa La Mg Ta O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 La\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Ta\n0.745535 0.254465 0.254465 O\n0.254465 0.254465 0.745535 O\n0.254465 0.745535 0.254465 O\n0.745535 0.254465 0.745535 O\n0.745535 0.745535 0.254465 O\n0.254465 0.745535 0.745535 O\n",
"nsites": 10,
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"elements": [
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"La",
"Mg",
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"O"
],
"chemical_system": "Ba-La-Mg-O-Ta",
"density": 7.150100419254625,
"density_atomic": 0.0745632415011671,
"volume": 134.1143410435486,
"volume_molar": 8.076554396988948,
"formula_full": "Ba1 La1 Mg1 Ta1 O6",
"formula_reduced": "BaLaMgTaO6",
"formula_anonymous": "ABCDE6",
"energy": -84.38791359999999,
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"updated_at": "2021-11-28T01:35:29.032000Z",
"spacegroup": 216
},
{
"id": "mp-1221445",
"created_at": "2022-09-04T14:41:54.180909Z",
"structure_string": "Na6 Al6 Ge6 O32\n1.0\n6.487774 -6.551647 0.000000\n6.487774 6.551647 0.000000\n-0.128374 0.000000 9.219480\nNa Al Ge O\n6 6 6 32\ndirect\n0.314153 0.685328 0.313295 Na\n0.685328 0.313295 0.314153 Na\n0.313295 0.314153 0.685328 Na\n0.185328 0.814153 0.813295 Na\n0.813295 0.185328 0.814153 Na\n0.814153 0.813295 0.185328 Na\n0.503243 0.752384 0.997381 Al\n0.997381 0.503243 0.752384 Al\n0.752384 0.997381 0.503243 Al\n0.003243 0.497381 0.252384 Al\n0.252384 0.003243 0.497381 Al\n0.497381 0.252384 0.003243 Al\n0.998928 0.751435 0.503232 Ge\n0.503232 0.998928 0.751435 Ge\n0.751435 0.503232 0.998928 Ge\n0.498928 0.003232 0.251435 Ge\n0.251435 0.498928 0.003232 Ge\n0.003232 0.251435 0.498928 Ge\n0.651923 0.651317 0.939019 O\n0.939019 0.651923 0.651317 O\n0.651317 0.939019 0.651923 O\n0.361238 0.644812 0.068790 O\n0.070224 0.643535 0.361545 O\n0.358140 0.928074 0.356482 O\n0.643535 0.361545 0.070224 O\n0.928074 0.356482 0.358140 O\n0.644812 0.068790 0.361238 O\n0.356482 0.358140 0.928074 O\n0.068790 0.361238 0.644812 O\n0.361545 0.070224 0.643535 O\n0.143535 0.570224 0.861545 O\n0.428074 0.858140 0.856482 O\n0.144812 0.861238 0.568790 O\n0.856482 0.428074 0.858140 O\n0.568790 0.144812 0.861238 O\n0.861545 0.143535 0.570224 O\n0.151923 0.439019 0.151317 O\n0.439019 0.151317 0.151923 O\n0.151317 0.151923 0.439019 O\n0.861238 0.568790 0.144812 O\n0.570224 0.861545 0.143535 O\n0.858140 0.856482 0.428074 O\n0.942153 0.942153 0.942153 O\n0.071550 0.914188 0.071631 O\n0.914188 0.071631 0.071550 O\n0.071631 0.071550 0.914188 O\n0.414188 0.571550 0.571631 O\n0.571631 0.414188 0.571550 O\n0.442153 0.442153 0.442153 O\n0.571550 0.571631 0.414188 O\n",
"nsites": 50,
"nelements": 4,
"elements": [
"Na",
"Al",
"Ge",
"O"
],
"chemical_system": "Al-Ge-Na-O",
"density": 2.643374965523926,
"density_atomic": 0.06379510835863508,
"volume": 783.7591515468,
"volume_molar": 9.439815865106004,
"formula_full": "Na6 Al6 Ge6 O32",
"formula_reduced": "Na3Al3Ge3O16",
"formula_anonymous": "A3B3C3D16",
"energy": -316.67879514,
"energy_per_atom": -6.3335759028,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:36.354000Z",
"spacegroup": 161
},
{
"id": "mp-1218130",
"created_at": "2022-09-04T14:41:54.181734Z",
"structure_string": "Sr2 Nd2 Fe2 Ru2 O12\n1.0\n5.646121 0.000000 0.000000\n0.000000 5.587957 0.000000\n0.000000 5.556487 7.879999\nSr Nd Fe Ru O\n2 2 2 2 12\ndirect\n0.719668 0.753489 0.750224 Sr\n0.280332 0.753489 0.250224 Sr\n0.201672 0.236123 0.749326 Nd\n0.798328 0.236123 0.249326 Nd\n0.254884 0.499607 0.999653 Fe\n0.745116 0.499607 0.499653 Fe\n0.252008 0.999710 0.500516 Ru\n0.747992 0.999710 0.000516 Ru\n0.025889 0.764053 0.461227 O\n0.542655 0.247940 0.044086 O\n0.459604 0.839499 0.955573 O\n0.975318 0.183486 0.539424 O\n0.457345 0.247940 0.544086 O\n0.974111 0.764053 0.961227 O\n0.024682 0.183486 0.039424 O\n0.540396 0.839499 0.455573 O\n0.262011 0.660720 0.750120 O\n0.773528 0.315373 0.749853 O\n0.226472 0.315373 0.249853 O\n0.737989 0.660720 0.250120 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Sr",
"Nd",
"Fe",
"Ru",
"O"
],
"chemical_system": "Fe-Nd-O-Ru-Sr",
"density": 6.4757261655495695,
"density_atomic": 0.08044528537587119,
"volume": 248.61618560431899,
"volume_molar": 7.486008324617473,
"formula_full": "Sr2 Nd2 Fe2 Ru2 O12",
"formula_reduced": "SrNdFeRuO6",
"formula_anonymous": "ABCDE6",
"energy": -157.4036341,
"energy_per_atom": -7.870181705,
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"updated_at": "2021-11-28T01:35:31.931000Z",
"spacegroup": 7
},
{
"id": "mp-1039998",
"created_at": "2022-09-04T14:41:54.027175Z",
"structure_string": "Rb1 Mg30 B1 O31\n1.0\n8.589270 0.000000 0.000000\n0.000000 8.659908 0.000000\n0.000000 0.000000 8.697825\nRb Mg B O\n1 30 1 31\ndirect\n0.000000 0.000024 0.000000 Rb\n0.000000 0.002208 0.500000 Mg\n0.500000 0.002883 0.000000 Mg\n0.000000 0.499571 0.000000 Mg\n0.000000 0.505180 0.500000 Mg\n0.500000 0.498923 0.000000 Mg\n0.500000 0.505735 0.500000 Mg\n0.735138 0.999977 0.754498 Mg\n0.735138 0.999977 0.245502 Mg\n0.264862 0.999977 0.754498 Mg\n0.264862 0.999977 0.245502 Mg\n0.749479 0.500769 0.750592 Mg\n0.749479 0.500769 0.249408 Mg\n0.250521 0.500769 0.750592 Mg\n0.250521 0.500769 0.249408 Mg\n0.000000 0.251537 0.749974 Mg\n0.000000 0.251537 0.250026 Mg\n0.500000 0.247546 0.746041 Mg\n0.500000 0.247546 0.253959 Mg\n0.000000 0.748946 0.749131 Mg\n0.000000 0.748946 0.250869 Mg\n0.500000 0.751159 0.763962 Mg\n0.500000 0.751159 0.236038 Mg\n0.745175 0.253500 0.000000 Mg\n0.730907 0.255830 0.500000 Mg\n0.254825 0.253500 0.000000 Mg\n0.269093 0.255830 0.500000 Mg\n0.749332 0.746765 0.000000 Mg\n0.752178 0.746092 0.500000 Mg\n0.250668 0.746765 0.000000 Mg\n0.247822 0.746092 0.500000 Mg\n0.500000 0.934036 0.500000 B\n0.000000 0.278837 0.000000 O\n0.500000 0.259381 0.000000 O\n0.500000 0.277522 0.500000 O\n0.000000 0.720612 0.000000 O\n0.000000 0.754022 0.500000 O\n0.500000 0.740133 0.000000 O\n0.500000 0.763728 0.500000 O\n0.747772 0.248214 0.747145 O\n0.747772 0.248214 0.252855 O\n0.252228 0.248214 0.747145 O\n0.252228 0.248214 0.252855 O\n0.750806 0.752414 0.747944 O\n0.750806 0.752414 0.252056 O\n0.249194 0.752414 0.747944 O\n0.249194 0.752414 0.252056 O\n0.000000 0.000871 0.716425 O\n0.000000 0.000871 0.283575 O\n0.500000 0.995071 0.764097 O\n0.500000 0.995071 0.235903 O\n0.000000 0.499601 0.741074 O\n0.000000 0.499601 0.258926 O\n0.500000 0.507678 0.746889 O\n0.500000 0.507678 0.253111 O\n0.722648 0.000255 0.000000 O\n0.659799 0.988543 0.500000 O\n0.277352 0.000255 0.000000 O\n0.340201 0.988543 0.500000 O\n0.745546 0.500123 0.000000 O\n0.748966 0.507339 0.500000 O\n0.254454 0.500123 0.000000 O\n0.251034 0.507339 0.500000 O\n",
"nsites": 63,
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"elements": [
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],
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"density_atomic": 0.09737788798755596,
"volume": 646.9641240119199,
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"formula_full": "Rb1 Mg30 B1 O31",
"formula_reduced": "RbMg30BO31",
"formula_anonymous": "ABC30D31",
"energy": -386.46948911,
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"updated_at": "2021-11-28T01:35:31.397000Z",
"spacegroup": 25
},
{
"id": "mp-764488",
"created_at": "2022-09-04T14:41:54.031153Z",
"structure_string": "Li4 Mn4 V4 P16 O56\n1.0\n7.148373 0.000000 0.000000\n0.173130 8.158011 0.000000\n0.115121 0.505782 18.051677\nLi Mn V P O\n4 4 4 16 56\ndirect\n0.203503 0.863519 0.124158 Li\n0.953331 0.863501 0.374330 Li\n0.702473 0.864176 0.624915 Li\n0.799047 0.357801 0.873837 Li\n0.603659 0.007139 0.128767 Mn\n0.354546 0.006688 0.379076 Mn\n0.105106 0.007430 0.629732 Mn\n0.844200 0.992667 0.878034 Mn\n0.160027 0.494910 0.122329 V\n0.908605 0.493618 0.371698 V\n0.658452 0.495518 0.621344 V\n0.402965 0.506155 0.871812 V\n0.876619 0.780224 0.032249 P\n0.485171 0.678286 0.029596 P\n0.867465 0.287004 0.217754 P\n0.258237 0.176102 0.220855 P\n0.626860 0.781654 0.281632 P\n0.236057 0.678899 0.279953 P\n0.617377 0.286383 0.468157 P\n0.985486 0.679731 0.529739 P\n0.007943 0.175948 0.470992 P\n0.376078 0.781914 0.531668 P\n0.756902 0.177683 0.720605 P\n0.368015 0.288539 0.718913 P\n0.738009 0.683100 0.778747 P\n0.127980 0.782358 0.782025 P\n0.511548 0.174686 0.970209 P\n0.122231 0.288024 0.968467 P\n0.708211 0.651602 0.039405 O\n0.836463 0.932462 0.077778 O\n0.555922 0.174632 0.052592 O\n0.429095 0.843774 0.059270 O\n0.398142 0.535208 0.073757 O\n0.927826 0.439508 0.171173 O\n0.106684 0.332905 0.050585 O\n0.047681 0.686032 0.064346 O\n0.697075 0.202473 0.193065 O\n0.656522 0.826071 0.199734 O\n0.342417 0.038451 0.174422 O\n0.297044 0.347800 0.187519 O\n0.199056 0.672145 0.195563 O\n0.854857 0.335791 0.299930 O\n0.798636 0.687133 0.313008 O\n0.035535 0.149869 0.213369 O\n0.459301 0.652518 0.289487 O\n0.587098 0.932734 0.328053 O\n0.308924 0.172615 0.302421 O\n0.180158 0.844133 0.310434 O\n0.148717 0.534888 0.322718 O\n0.948751 0.671888 0.445403 O\n0.677453 0.439263 0.421625 O\n0.785664 0.149125 0.463040 O\n0.447220 0.202109 0.442911 O\n0.406270 0.825896 0.449787 O\n0.092986 0.038583 0.424600 O\n0.930092 0.844832 0.560594 O\n0.046411 0.347607 0.437348 O\n0.897246 0.536455 0.572685 O\n0.605653 0.333487 0.550351 O\n0.547704 0.687575 0.562979 O\n0.208604 0.652664 0.539656 O\n0.336455 0.933095 0.577979 O\n0.058465 0.172280 0.552643 O\n0.843229 0.038707 0.675855 O\n0.796567 0.348433 0.687075 O\n0.697375 0.671665 0.694862 O\n0.429064 0.438754 0.671122 O\n0.535174 0.150353 0.714129 O\n0.961183 0.650174 0.788149 O\n0.196701 0.204101 0.694281 O\n0.807796 0.176986 0.802896 O\n0.157972 0.828919 0.700190 O\n0.685444 0.848465 0.807259 O\n0.656758 0.537478 0.824033 O\n0.357033 0.342513 0.800348 O\n0.297971 0.683081 0.809884 O\n0.947386 0.210398 0.940740 O\n0.909993 0.819988 0.950434 O\n0.077349 0.931349 0.828129 O\n0.603389 0.037933 0.926721 O\n0.552171 0.344576 0.933853 O\n0.448171 0.662105 0.945967 O\n0.171288 0.441831 0.920787 O\n0.287830 0.151455 0.962149 O\n",
"nsites": 84,
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"elements": [
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"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.906866154479634,
"density_atomic": 0.07979400059745148,
"volume": 1052.7107222479938,
"volume_molar": 7.547109701117478,
"formula_full": "Li4 Mn4 V4 P16 O56",
"formula_reduced": "LiMnV(P2O7)2",
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"updated_at": "2021-11-28T01:35:33.650000Z",
"spacegroup": 1
},
{
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{
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{
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}