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{
"id": "mp-758369",
"created_at": "2022-09-04T14:46:25.024021Z",
"structure_string": "Li8 Co2 Si6 O18\n1.0\n5.070577 3.715690 0.000000\n-5.070577 3.715690 0.000000\n0.000000 0.327099 10.077509\nLi Co Si O\n8 2 6 18\ndirect\n0.807593 0.620402 0.205223 Li\n0.463886 0.818069 0.792751 Li\n0.549897 0.450103 0.500000 Li\n0.993277 0.006723 0.500000 Li\n0.633373 0.366627 0.000000 Li\n0.996002 0.003998 0.000000 Li\n0.181931 0.536114 0.207249 Li\n0.379598 0.192407 0.794777 Li\n0.830527 0.184626 0.256276 Co\n0.815374 0.169473 0.743724 Co\n0.886169 0.663536 0.750243 Si\n0.480003 0.931624 0.495521 Si\n0.509956 0.866298 0.055172 Si\n0.133702 0.490044 0.944828 Si\n0.068376 0.519997 0.504479 Si\n0.336464 0.113831 0.249757 Si\n0.796581 0.863444 0.794847 O\n0.948191 0.688847 0.586321 O\n0.745392 0.882173 0.121109 O\n0.710840 0.969580 0.412432 O\n0.952732 0.494411 0.059823 O\n0.967564 0.504744 0.357448 O\n0.325371 0.873980 0.177698 O\n0.697671 0.425710 0.781960 O\n0.348566 0.651434 0.500000 O\n0.395516 0.604484 0.000000 O\n0.574290 0.302329 0.218040 O\n0.126020 0.674629 0.822302 O\n0.495256 0.032436 0.642552 O\n0.505589 0.047268 0.940177 O\n0.030420 0.289160 0.587568 O\n0.117827 0.254608 0.878891 O\n0.311153 0.051809 0.413679 O\n0.136556 0.203419 0.205153 O\n",
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"spacegroup": 5
},
{
"id": "mp-557914",
"created_at": "2022-09-04T14:46:25.071722Z",
"structure_string": "Dy2 Ta2 O8\n1.0\n5.533368 3.534331 0.000000\n-5.533368 3.534331 0.000000\n0.000000 3.352072 3.859704\nDy Ta O\n2 2 8\ndirect\n0.630438 0.369562 0.750000 Dy\n0.369562 0.630438 0.250000 Dy\n0.103739 0.896261 0.750000 Ta\n0.896261 0.103739 0.250000 Ta\n0.277257 0.213652 0.291708 O\n0.631034 0.051072 0.160788 O\n0.722743 0.786348 0.708292 O\n0.051072 0.631034 0.660788 O\n0.786348 0.722743 0.208292 O\n0.948928 0.368966 0.339212 O\n0.368966 0.948928 0.839212 O\n0.213652 0.277257 0.791708 O\n",
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],
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"density": 8.963297837311192,
"density_atomic": 0.07948779984317703,
"volume": 150.96656372015613,
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"formula_full": "Dy2 Ta2 O8",
"formula_reduced": "DyTaO4",
"formula_anonymous": "ABC4",
"energy": -117.29835961,
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"updated_at": "2021-11-28T01:37:38.226000Z",
"spacegroup": 15
},
{
"id": "mp-1147587",
"created_at": "2022-09-04T14:46:25.098981Z",
"structure_string": "Ce2 Cu1 N2 O2\n1.0\n-1.953905 1.953905 5.992091\n1.953905 -1.953905 5.992091\n1.953905 1.953905 -5.992091\nCe Cu N O\n2 1 2 2\ndirect\n0.640474 0.640474 0.000000 Ce\n0.359526 0.359526 0.000000 Ce\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.500000 N\n0.500000 0.000000 0.500000 N\n0.250000 0.750000 0.500000 O\n0.750000 0.250000 0.500000 O\n",
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"density_atomic": 0.07649847189947903,
"volume": 91.50509580371985,
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"formula_full": "Ce2 Cu1 N2 O2",
"formula_reduced": "Ce2Cu(NO)2",
"formula_anonymous": "AB2C2D2",
"energy": -57.47837436,
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"spacegroup": 139
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{
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"created_at": "2022-09-04T14:46:25.007304Z",
"structure_string": "Ge8 W8 O32\n1.0\n7.120846 0.000000 0.000000\n0.000000 7.675609 0.000000\n0.000000 7.639249 12.660970\nGe W O\n8 8 32\ndirect\n0.036735 0.599290 0.810415 Ge\n0.241561 0.977192 0.868750 Ge\n0.741561 0.022808 0.631250 Ge\n0.536735 0.400710 0.689585 Ge\n0.463265 0.599290 0.310415 Ge\n0.258439 0.977192 0.368750 Ge\n0.758439 0.022808 0.131250 Ge\n0.963265 0.400710 0.189585 Ge\n0.826983 0.997203 0.921914 W\n0.552617 0.435182 0.917997 W\n0.052617 0.564818 0.582003 W\n0.326983 0.002797 0.578086 W\n0.673017 0.997203 0.421914 W\n0.947383 0.435182 0.417997 W\n0.447383 0.564818 0.082003 W\n0.173017 0.002797 0.078086 W\n0.638015 0.811647 0.979031 O\n0.724125 0.194033 0.972980 O\n0.374893 0.603809 0.934428 O\n0.080851 0.134478 0.918287 O\n0.988963 0.860875 0.877157 O\n0.728588 0.619399 0.839216 O\n0.442964 0.409818 0.811115 O\n0.717823 0.178355 0.794900 O\n0.217823 0.821645 0.705100 O\n0.942964 0.590182 0.688885 O\n0.228588 0.380601 0.660784 O\n0.488963 0.139125 0.622843 O\n0.580851 0.865522 0.581713 O\n0.224125 0.805967 0.527020 O\n0.874893 0.396191 0.565572 O\n0.138015 0.188353 0.520969 O\n0.861985 0.811647 0.479031 O\n0.125107 0.603809 0.434428 O\n0.775875 0.194033 0.472980 O\n0.419149 0.134478 0.418287 O\n0.511037 0.860875 0.377157 O\n0.771412 0.619399 0.339216 O\n0.057036 0.409818 0.311115 O\n0.782177 0.178355 0.294900 O\n0.282177 0.821645 0.205100 O\n0.557036 0.590182 0.188885 O\n0.271412 0.380601 0.160784 O\n0.011037 0.139125 0.122843 O\n0.919149 0.865522 0.081713 O\n0.625107 0.396191 0.065572 O\n0.275875 0.805967 0.027020 O\n0.361985 0.188353 0.020969 O\n",
"nsites": 48,
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"elements": [
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"W",
"O"
],
"chemical_system": "Ge-O-W",
"density": 6.1521277824467955,
"density_atomic": 0.06936331180501464,
"volume": 692.0084804331651,
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"formula_full": "Ge8 W8 O32",
"formula_reduced": "GeWO4",
"formula_anonymous": "ABC4",
"energy": -389.45230334000007,
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"updated_at": "2021-11-28T01:37:34.354000Z",
"spacegroup": 14
},
{
"id": "mp-6449",
"created_at": "2022-09-04T14:46:25.008827Z",
"structure_string": "Cd2 Cu4 Si2 S8\n1.0\n6.284403 0.000000 0.000000\n0.000000 6.495382 0.000000\n0.000000 0.000000 7.660702\nCd Cu Si S\n2 4 2 8\ndirect\n0.126844 0.650994 0.000000 Cd\n0.626844 0.349006 0.500000 Cd\n0.129829 0.175619 0.748249 Cu\n0.629829 0.824381 0.751751 Cu\n0.129829 0.175619 0.251751 Cu\n0.629829 0.824381 0.248249 Cu\n0.122803 0.681193 0.500000 Si\n0.622803 0.318807 0.000000 Si\n0.034524 0.359434 0.500000 S\n0.465463 0.709860 0.500000 S\n0.965463 0.290140 0.000000 S\n0.495354 0.158936 0.223865 S\n0.495354 0.158936 0.776135 S\n0.995354 0.841064 0.723865 S\n0.534524 0.640566 0.000000 S\n0.995354 0.841064 0.276135 S\n",
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"elements": [
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"Si",
"S"
],
"chemical_system": "Cd-Cu-S-Si",
"density": 4.2040783700915885,
"density_atomic": 0.05116614405665223,
"volume": 312.7067770102915,
"volume_molar": 11.76977642351192,
"formula_full": "Cd2 Cu4 Si2 S8",
"formula_reduced": "CdCu2SiS4",
"formula_anonymous": "ABC2D4",
"energy": -74.35973847,
"energy_per_atom": -4.647483654375,
"energy_above_hull": null,
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"energy_uncorrected": -70.33573847,
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"updated_at": "2021-11-28T01:37:40.232000Z",
"spacegroup": 31
},
{
"id": "mp-755276",
"created_at": "2022-09-04T14:46:25.011430Z",
"structure_string": "Mn5 Fe1 O12\n1.0\n4.413928 2.544488 0.000000\n-4.413928 2.544488 0.000000\n0.000000 0.016268 9.824519\nMn Fe O\n5 1 12\ndirect\n0.833324 0.166676 0.500000 Mn\n0.333267 0.666733 0.000000 Mn\n0.666733 0.333267 0.000000 Mn\n0.166676 0.833324 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Fe\n0.000144 0.339992 0.901657 O\n0.660008 0.999856 0.098343 O\n0.832919 0.499584 0.596839 O\n0.499584 0.832919 0.596839 O\n0.500416 0.167081 0.403161 O\n0.833758 0.833758 0.403147 O\n0.167081 0.500416 0.403161 O\n0.339992 0.000144 0.901657 O\n0.661279 0.661279 0.901948 O\n0.999856 0.660008 0.098343 O\n0.338721 0.338721 0.098052 O\n0.166242 0.166242 0.596853 O\n",
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"elements": [
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],
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"density": 3.9318029241567807,
"density_atomic": 0.0815653230933628,
"volume": 220.68201678544827,
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"formula_full": "Mn5 Fe1 O12",
"formula_reduced": "Mn5FeO12",
"formula_anonymous": "AB5C12",
"energy": -143.85767543,
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},
{
"id": "mp-1567493",
"created_at": "2022-09-04T14:46:25.022074Z",
"structure_string": "Li4 V2 C4 O12\n1.0\n4.904091 0.000180 0.022509\n0.000269 6.384333 -0.000443\n0.320665 -0.000434 8.323556\nLi V C O\n4 2 4 12\ndirect\n0.017830 0.281336 0.672958 Li\n0.482280 0.781030 0.827125 Li\n0.517654 0.219244 0.172856 Li\n0.982301 0.718994 0.327137 Li\n0.500013 0.500085 0.500103 V\n0.999877 0.999649 0.999889 V\n0.014622 0.266888 0.329031 C\n0.485497 0.766690 0.170894 C\n0.514558 0.233220 0.829119 C\n0.985358 0.733080 0.670920 C\n0.130694 0.177898 0.203820 O\n0.369123 0.678160 0.296191 O\n0.630713 0.322099 0.703899 O\n0.869058 0.821813 0.796114 O\n0.154449 0.298092 0.455586 O\n0.345666 0.798059 0.044378 O\n0.654539 0.201841 0.955599 O\n0.845604 0.701878 0.544383 O\n0.260651 0.175249 0.827782 O\n0.239151 0.674726 0.672465 O\n0.760927 0.325440 0.327529 O\n0.739436 0.824527 0.172220 O\n",
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],
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"volume": 260.55904557869695,
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"formula_full": "Li4 V2 C4 O12",
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"energy": -168.98260695000002,
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"spacegroup": 14
},
{
"id": "mp-1226277",
"created_at": "2022-09-04T14:46:25.023009Z",
"structure_string": "Cs2 Zr2 Mn1 Mo6 O24\n1.0\n8.958017 0.000000 0.000000\n-1.576146 8.831212 0.000000\n-1.602140 -1.883851 8.630685\nCs Zr Mn Mo O\n2 2 1 6 24\ndirect\n0.666777 0.668031 0.668045 Cs\n0.333223 0.331969 0.331955 Cs\n0.000000 0.000000 0.500000 Zr\n0.000000 0.500000 0.000000 Zr\n0.500000 0.000000 0.000000 Mn\n0.699516 0.154963 0.712779 Mo\n0.156543 0.712203 0.700158 Mo\n0.711398 0.700139 0.155229 Mo\n0.300484 0.845037 0.287221 Mo\n0.843457 0.287797 0.299842 Mo\n0.288602 0.299861 0.844771 Mo\n0.811002 0.058348 0.587183 O\n0.058603 0.587072 0.811270 O\n0.588578 0.805421 0.060563 O\n0.188998 0.941652 0.412817 O\n0.941397 0.412928 0.188730 O\n0.411422 0.194579 0.939437 O\n0.642255 0.024125 0.830176 O\n0.022015 0.835317 0.640118 O\n0.834988 0.640069 0.021496 O\n0.357745 0.975875 0.169824 O\n0.977985 0.164683 0.359882 O\n0.165012 0.359931 0.978504 O\n0.536786 0.196920 0.603585 O\n0.198413 0.603372 0.537623 O\n0.602404 0.538010 0.197343 O\n0.463214 0.803080 0.396415 O\n0.801587 0.396628 0.462377 O\n0.397596 0.461990 0.802657 O\n0.822703 0.333199 0.839100 O\n0.329357 0.833684 0.817523 O\n0.838900 0.823259 0.333445 O\n0.177297 0.666801 0.160900 O\n0.670643 0.166316 0.182477 O\n0.161100 0.176741 0.666555 O\n",
"nsites": 35,
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"elements": [
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"Mn",
"Mo",
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],
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"density": 3.5576505290992837,
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"volume": 682.7747610164428,
"volume_molar": 11.747902052046797,
"formula_full": "Cs2 Zr2 Mn1 Mo6 O24",
"formula_reduced": "Cs2Zr2Mn(MoO4)6",
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"energy": -295.00192847,
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"energy_above_hull": null,
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"spacegroup": 2
},
{
"id": "mp-1176828",
"created_at": "2022-09-04T14:46:25.034854Z",
"structure_string": "Li2 Mn2 H8 S4 O20\n1.0\n5.638168 0.000000 0.000000\n-2.768955 6.874456 0.000000\n-1.432126 -2.824792 9.943454\nLi Mn H S O\n2 2 8 4 20\ndirect\n0.661934 0.608875 0.034826 Li\n0.845860 0.703082 0.620796 Li\n0.498634 0.021577 0.750023 Mn\n0.508221 0.992330 0.249689 Mn\n0.622092 0.397024 0.802311 H\n0.324817 0.296309 0.713724 H\n0.397651 0.651093 0.616092 H\n0.484920 0.686078 0.774942 H\n0.548360 0.325240 0.223064 H\n0.568770 0.340064 0.381078 H\n0.663440 0.709617 0.291145 H\n0.375688 0.596678 0.188766 H\n0.850487 0.250257 0.078627 S\n0.142761 0.773783 0.431487 S\n0.862533 0.248524 0.572616 S\n0.175583 0.761102 0.923339 S\n0.747489 0.109703 0.941193 O\n0.448170 0.284427 0.788449 O\n0.132219 0.370328 0.104203 O\n0.540806 0.740190 0.697715 O\n0.274482 0.638778 0.437566 O\n0.192685 0.870455 0.316893 O\n0.809641 0.118031 0.177273 O\n0.150312 0.349190 0.604186 O\n0.229169 0.934474 0.562751 O\n0.359098 0.661896 0.912852 O\n0.702080 0.378468 0.102567 O\n0.756327 0.084347 0.445848 O\n0.851236 0.670705 0.407469 O\n0.179127 0.864770 0.808066 O\n0.806003 0.148569 0.687750 O\n0.739833 0.393145 0.571781 O\n0.467956 0.254170 0.289469 O\n0.898622 0.618154 0.900209 O\n0.549132 0.718317 0.210449 O\n0.251301 0.913059 0.053776 O\n",
"nsites": 36,
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"elements": [
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"H",
"S",
"O"
],
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"volume": 385.4016928487712,
"volume_molar": 6.447064565215515,
"formula_full": "Li2 Mn2 H8 S4 O20",
"formula_reduced": "LiMnH4(SO5)2",
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