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{
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{
"id": "mp-1521008",
"created_at": "2022-09-04T14:44:28.390989Z",
"structure_string": "K1 Sr1 Dy1 W1 O6\n1.0\n-0.000000 -4.190350 -4.190350\n4.190350 -0.000000 -4.190350\n4.190350 -4.190350 0.000000\nK Sr Dy W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 Sr\n0.000000 -0.000000 0.000000 Dy\n0.500000 0.500000 0.500000 W\n0.733051 0.266949 0.266949 O\n0.266949 0.733051 0.733051 O\n0.733051 0.266949 0.733051 O\n0.266949 0.733051 0.266949 O\n0.733051 0.733051 0.266949 O\n0.266949 0.266949 0.733051 O\n",
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{
"id": "mp-1077718",
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"structure_string": "Nd1 O2\n1.0\n-2.096882 2.096882 2.591546\n2.096882 -2.096882 2.591546\n2.096882 2.096882 -2.591546\nNd O\n1 2\ndirect\n0.000000 0.000000 0.000000 Nd\n0.750000 0.250000 0.500000 O\n0.250000 0.750000 0.500000 O\n",
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},
{
"id": "mp-1235096",
"created_at": "2022-09-04T14:46:13.519067Z",
"structure_string": "Ba2 Li1 V2 Si4 O14\n1.0\n0.000063 -0.000486 5.509237\n7.329224 -0.000034 0.000086\n-0.000071 8.042746 -2.755314\nBa Li V Si O\n2 1 2 4 14\ndirect\n0.806368 0.750000 0.587728 Ba\n0.172410 0.250000 0.319662 Ba\n0.347182 0.250001 0.669750 Li\n0.120259 0.750000 0.215481 V\n0.912723 0.249987 0.800607 V\n0.415888 0.535768 0.806769 Si\n0.614218 0.480177 0.203362 Si\n0.415784 0.964233 0.806770 Si\n0.614223 0.019823 0.203363 Si\n0.135408 0.441146 0.722217 O\n0.414746 0.562847 0.292365 O\n0.135343 0.058847 0.722216 O\n0.414759 0.937153 0.292350 O\n0.515847 0.523959 0.006842 O\n0.515813 0.976042 0.006840 O\n0.018953 0.750003 0.013125 O\n0.023654 0.250003 0.022516 O\n0.383584 0.750001 0.742147 O\n0.632527 0.249999 0.239915 O\n0.611712 0.441120 0.722221 O\n0.902710 0.562847 0.292322 O\n0.611649 0.058887 0.722220 O\n0.902738 0.937155 0.292337 O\n",
"nsites": 23,
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"elements": [
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"V",
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"O"
],
"chemical_system": "Ba-Li-O-Si-V",
"density": 3.680673207381332,
"density_atomic": 0.07082509361388907,
"volume": 324.74365830544576,
"volume_molar": 8.502834874924945,
"formula_full": "Ba2 Li1 V2 Si4 O14",
"formula_reduced": "Ba2LiV2(Si2O7)2",
"formula_anonymous": "AB2C2D4E14",
"energy": -183.02971675,
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"updated_at": "2021-11-28T01:37:24.144000Z",
"spacegroup": 38
},
{
"id": "mp-758239",
"created_at": "2022-09-04T14:42:22.950064Z",
"structure_string": "Li4 P8 W4 O32\n1.0\n13.026634 0.000000 0.000000\n0.000000 5.028879 0.000000\n0.000000 3.643240 10.569456\nLi P W O\n4 8 4 32\ndirect\n0.881175 0.910237 0.470693 Li\n0.381175 0.089763 0.029307 Li\n0.618825 0.910237 0.970693 Li\n0.118825 0.089763 0.529307 Li\n0.085347 0.305768 0.882358 P\n0.753754 0.419474 0.788906 P\n0.253754 0.580526 0.711094 P\n0.585347 0.694232 0.617642 P\n0.414653 0.305768 0.382358 P\n0.746246 0.419474 0.288906 P\n0.246246 0.580526 0.211094 P\n0.914653 0.694232 0.117642 P\n0.574185 0.903277 0.290035 W\n0.074185 0.096723 0.209965 W\n0.925815 0.903277 0.790035 W\n0.425815 0.096723 0.709965 W\n0.843853 0.268927 0.748963 O\n0.294333 0.333736 0.670200 O\n0.512752 0.448484 0.635111 O\n0.677595 0.243802 0.879059 O\n0.942651 0.864589 0.205353 O\n0.564131 0.915803 0.129253 O\n0.093316 0.119404 0.020333 O\n0.699739 0.578502 0.651805 O\n0.199739 0.421498 0.848195 O\n0.177595 0.756198 0.620941 O\n0.593316 0.880596 0.479667 O\n0.012752 0.551516 0.864889 O\n0.064131 0.084197 0.370747 O\n0.794333 0.666264 0.829800 O\n0.343853 0.731073 0.751037 O\n0.442651 0.135411 0.294647 O\n0.557349 0.864589 0.705353 O\n0.656147 0.268927 0.248963 O\n0.205667 0.333736 0.170200 O\n0.935869 0.915803 0.629253 O\n0.987248 0.448484 0.135111 O\n0.406684 0.119404 0.520333 O\n0.822405 0.243802 0.379059 O\n0.800261 0.578502 0.151805 O\n0.300261 0.421498 0.348195 O\n0.906684 0.880596 0.979667 O\n0.435869 0.084197 0.870747 O\n0.057349 0.135411 0.794647 O\n0.322405 0.756198 0.120941 O\n0.487248 0.551516 0.364889 O\n0.705667 0.666264 0.329800 O\n0.156147 0.731073 0.251037 O\n",
"nsites": 48,
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"elements": [
"Li",
"P",
"W",
"O"
],
"chemical_system": "Li-O-P-W",
"density": 3.6522710095112867,
"density_atomic": 0.06932425399540931,
"volume": 692.3983632507403,
"volume_molar": 8.686917511436604,
"formula_full": "Li4 P8 W4 O32",
"formula_reduced": "LiP2WO8",
"formula_anonymous": "ABC2D8",
"energy": -381.9755504,
"energy_per_atom": -7.957823966666666,
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"band_gap": 3.001,
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"updated_at": "2021-11-28T01:35:46.703000Z",
"spacegroup": 14
},
{
"id": "mp-616615",
"created_at": "2022-09-04T14:42:04.278206Z",
"structure_string": "Hf16 Mn2 Te12\n1.0\n3.748967 0.000000 0.000000\n0.000000 7.699580 0.000000\n0.000000 0.000000 26.093957\nHf Mn Te\n16 2 12\ndirect\n0.000000 0.427784 0.000000 Hf\n0.500000 0.440998 0.301518 Hf\n0.000000 0.553058 0.598921 Hf\n0.500000 0.446942 0.901079 Hf\n0.500000 0.237249 0.567238 Hf\n0.500000 0.572216 0.500000 Hf\n0.000000 0.961950 0.500000 Hf\n0.000000 0.762751 0.932762 Hf\n0.500000 0.038050 0.000000 Hf\n0.500000 0.237249 0.432762 Hf\n0.000000 0.559002 0.801518 Hf\n0.500000 0.446942 0.098921 Hf\n0.000000 0.762751 0.067238 Hf\n0.000000 0.559002 0.198482 Hf\n0.000000 0.553058 0.401079 Hf\n0.500000 0.440998 0.698482 Hf\n0.500000 0.681127 0.000000 Mn\n0.000000 0.318873 0.500000 Mn\n0.000000 0.199134 0.343638 Te\n0.500000 0.278580 0.797913 Te\n0.500000 0.800866 0.843638 Te\n0.000000 0.721420 0.297913 Te\n0.500000 0.848468 0.581537 Te\n0.500000 0.278580 0.202087 Te\n0.500000 0.848468 0.418463 Te\n0.000000 0.721420 0.702087 Te\n0.000000 0.199134 0.656362 Te\n0.500000 0.800866 0.156362 Te\n0.000000 0.151532 0.918463 Te\n0.000000 0.151532 0.081537 Te\n",
"nsites": 30,
"nelements": 3,
"elements": [
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"Mn",
"Te"
],
"chemical_system": "Hf-Mn-Te",
"density": 9.913917161153528,
"density_atomic": 0.0398292986481397,
"volume": 753.2143677704755,
"volume_molar": 15.119876483894037,
"formula_full": "Hf16 Mn2 Te12",
"formula_reduced": "Hf8MnTe6",
"formula_anonymous": "AB6C8",
"energy": -238.7358273,
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"updated_at": "2021-11-28T01:35:31.166000Z",
"spacegroup": 59
},
{
"id": "mp-755866",
"created_at": "2022-09-04T14:42:11.062297Z",
"structure_string": "Mn6 O10 F2\n1.0\n3.155989 -3.270612 0.000000\n3.155989 3.270612 0.000000\n0.000000 0.000000 9.024035\nMn O F\n6 10 2\ndirect\n0.992701 0.007299 0.659681 Mn\n0.992701 0.007299 0.340319 Mn\n0.983653 0.016347 0.000000 Mn\n0.516782 0.483218 0.832292 Mn\n0.493195 0.506805 0.500000 Mn\n0.516782 0.483218 0.167708 Mn\n0.802945 0.197055 0.500000 O\n0.805243 0.194757 0.171853 O\n0.805243 0.194757 0.828147 O\n0.305051 0.305743 0.666445 O\n0.305051 0.305743 0.333555 O\n0.307289 0.303468 0.000000 O\n0.694257 0.694949 0.666445 O\n0.694257 0.694949 0.333555 O\n0.696532 0.692711 0.000000 O\n0.190610 0.809390 0.500000 O\n0.198855 0.801145 0.169410 F\n0.198855 0.801145 0.830590 F\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "F-Mn-O",
"density": 4.702992794837188,
"density_atomic": 0.096622268952543,
"volume": 186.2924581996815,
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"formula_full": "Mn6 O10 F2",
"formula_reduced": "Mn3O5F",
"formula_anonymous": "AB3C5",
"energy": -143.24150983,
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"updated_at": "2021-11-28T01:35:41.557000Z",
"spacegroup": 38
},
{
"id": "mp-771775",
"created_at": "2022-09-04T14:41:54.420684Z",
"structure_string": "Li12 V12 Si18 O54\n1.0\n5.044234 -8.736870 0.000000\n5.044234 8.736870 0.000000\n0.000000 0.000000 12.576268\nLi V Si O\n12 12 18 54\ndirect\n0.474405 0.636478 0.184876 Li\n0.627456 0.492211 0.015384 Li\n0.507789 0.135244 0.682050 Li\n0.363522 0.837927 0.851543 Li\n0.864756 0.372544 0.348717 Li\n0.497864 0.698143 0.679776 Li\n0.673697 0.995832 0.747652 Li\n0.162073 0.525595 0.518210 Li\n0.200280 0.502136 0.013109 Li\n0.004168 0.677865 0.414318 Li\n0.322135 0.326303 0.080985 Li\n0.301857 0.799720 0.346442 Li\n0.669234 0.497805 0.493507 V\n0.502195 0.171429 0.160173 V\n0.828571 0.330766 0.826840 V\n0.672485 0.994042 0.244420 V\n0.703818 0.001854 0.002343 V\n0.820592 0.826014 0.839364 V\n0.005422 0.179408 0.172697 V\n0.321556 0.327515 0.577753 V\n0.298036 0.296182 0.335676 V\n0.998146 0.701964 0.669009 V\n0.005958 0.678444 0.911086 V\n0.173986 0.994578 0.506031 V\n0.469632 0.622957 0.916489 Si\n0.622210 0.482702 0.762269 Si\n0.510511 0.180899 0.901875 Si\n0.670388 0.489489 0.235208 Si\n0.377043 0.846675 0.583156 Si\n0.517298 0.139509 0.428936 Si\n0.506704 0.675045 0.436798 Si\n0.819101 0.329612 0.568542 Si\n0.860491 0.377790 0.095602 Si\n0.953572 0.161068 0.447989 Si\n0.802918 0.856623 0.570910 Si\n0.153325 0.530368 0.249823 Si\n0.168341 0.493296 0.770131 Si\n0.053705 0.197082 0.904244 Si\n0.838932 0.792503 0.114656 Si\n0.207497 0.046428 0.781323 Si\n0.143377 0.946295 0.237577 Si\n0.324955 0.831659 0.103465 Si\n0.425121 0.487823 0.439290 O\n0.429780 0.554570 0.035260 O\n0.520200 0.517278 0.846754 O\n0.487179 0.365958 0.232093 O\n0.390451 0.192118 0.446514 O\n0.355806 0.045184 0.841452 O\n0.552307 0.453388 0.643564 O\n0.477232 0.250461 0.006837 O\n0.689378 0.644194 0.174785 O\n0.599668 0.317955 0.808703 O\n0.482722 0.002922 0.513421 O\n0.773229 0.522768 0.340170 O\n0.445430 0.875210 0.701926 O\n0.546612 0.098919 0.310231 O\n0.801666 0.609549 0.779847 O\n0.718287 0.400332 0.142036 O\n0.634042 0.121221 0.898759 O\n0.512177 0.937297 0.105956 O\n0.409613 0.715735 0.525994 O\n0.682045 0.281713 0.475369 O\n0.527398 0.765409 0.327259 O\n0.749539 0.226771 0.673504 O\n0.878779 0.512821 0.565426 O\n0.901081 0.447693 0.976898 O\n0.595925 0.801211 0.898168 O\n0.807882 0.198334 0.113180 O\n0.997078 0.479800 0.180087 O\n0.954816 0.310622 0.508119 O\n0.671997 0.714728 0.494966 O\n0.062703 0.574879 0.772623 O\n0.891258 0.154842 0.327330 O\n0.728810 0.843344 0.687279 O\n0.124790 0.570220 0.368593 O\n0.825868 0.011398 0.512539 O\n0.812760 0.938610 0.130867 O\n0.885474 0.048264 0.895425 O\n0.042731 0.328003 0.828299 O\n0.845158 0.736416 0.993997 O\n0.114534 0.271190 0.020613 O\n0.238012 0.472602 0.660592 O\n0.205286 0.404075 0.231501 O\n0.951736 0.837211 0.562091 O\n0.125849 0.187240 0.464200 O\n0.306122 0.590387 0.859328 O\n0.988602 0.814470 0.179206 O\n0.185530 0.174132 0.845872 O\n0.162789 0.114526 0.228758 O\n0.061390 0.874151 0.797533 O\n0.156656 0.885466 0.353946 O\n0.263584 0.108742 0.660664 O\n0.198789 0.794714 0.564835 O\n0.285272 0.957269 0.161633 O\n0.234591 0.761988 0.993926 O\n0.284265 0.693878 0.192661 O\n",
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"elements": [
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],
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"density_atomic": 0.08660408048843168,
"volume": 1108.4928037868076,
"volume_molar": 6.953645516511684,
"formula_full": "Li12 V12 Si18 O54",
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},
{
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}