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{
"id": "mp-4995",
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{
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"spacegroup": 139
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{
"id": "mp-1640",
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"structure_string": "Ho2 C1\n1.0\n6.180738 -1.787889 0.000000\n6.180738 1.787889 0.000000\n5.663559 0.000000 3.053223\nHo C\n2 1\ndirect\n0.739972 0.739972 0.739972 Ho\n0.260028 0.260028 0.260028 Ho\n0.000000 0.000000 0.000000 C\n",
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"spacegroup": 166
},
{
"id": "mp-543034",
"created_at": "2022-09-04T14:41:45.505165Z",
"structure_string": "Ba3 Zn6 Si4 Te1 O20\n1.0\n5.838862 8.091432 0.000000\n-5.838862 8.091432 0.000000\n0.000000 1.552168 4.971907\nBa Zn Si Te O\n3 6 4 1 20\ndirect\n0.787018 0.787018 0.747496 Ba\n0.212982 0.212982 0.252504 Ba\n0.500000 0.500000 0.000000 Ba\n0.156133 0.843867 0.500000 Zn\n0.843867 0.156133 0.500000 Zn\n0.364201 0.923280 0.827632 Zn\n0.076720 0.635799 0.172368 Zn\n0.635799 0.076720 0.172368 Zn\n0.923280 0.364201 0.827632 Zn\n0.519414 0.780602 0.341675 Si\n0.219398 0.480586 0.658325 Si\n0.480586 0.219398 0.658325 Si\n0.780602 0.519414 0.341675 Si\n0.000000 0.000000 0.000000 Te\n0.616819 0.884062 0.341374 O\n0.115938 0.383181 0.658626 O\n0.383181 0.115938 0.658626 O\n0.884062 0.616819 0.341374 O\n0.365545 0.815050 0.550674 O\n0.184950 0.634455 0.449326 O\n0.634455 0.184950 0.449326 O\n0.815050 0.365545 0.550674 O\n0.505445 0.777248 0.036130 O\n0.222752 0.494555 0.963870 O\n0.494555 0.222752 0.963870 O\n0.777248 0.505445 0.036130 O\n0.929930 0.929930 0.366955 O\n0.070070 0.070070 0.633045 O\n0.189011 0.952968 0.107081 O\n0.047032 0.810989 0.892919 O\n0.810989 0.047032 0.892919 O\n0.952968 0.189011 0.107081 O\n0.610045 0.610045 0.463607 O\n0.389955 0.389955 0.536393 O\n",
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"elements": [
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],
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"density": 4.822509319491431,
"density_atomic": 0.07237229174351915,
"volume": 469.79305450894,
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"formula_full": "Ba3 Zn6 Si4 Te1 O20",
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"spacegroup": 12
},
{
"id": "mp-648053",
"created_at": "2022-09-04T14:41:51.056418Z",
"structure_string": "Na8 P8 O24\n1.0\n-6.679633 6.679633 3.165865\n6.679633 -6.679633 3.165865\n6.679633 6.679633 -3.165865\nNa P O\n8 8 24\ndirect\n0.318746 0.129280 0.995111 Na\n0.676365 0.681254 0.810534 Na\n0.870720 0.865831 0.189466 Na\n0.379280 0.884169 0.310534 Na\n0.573635 0.068746 0.689466 Na\n0.134169 0.323635 0.004889 Na\n0.115831 0.426365 0.495111 Na\n0.931254 0.620720 0.504889 Na\n0.417159 0.380576 0.319930 P\n0.347229 0.167159 0.536583 P\n0.619424 0.939354 0.036583 P\n0.630576 0.810646 0.463417 P\n0.060646 0.097229 0.680070 P\n0.902771 0.582841 0.963417 P\n0.189354 0.652771 0.819930 P\n0.832841 0.369424 0.180070 P\n0.980401 0.478611 0.330489 O\n0.899911 0.730401 0.001790 O\n0.101878 0.100088 0.830489 O\n0.474413 0.825191 0.134567 O\n0.589846 0.224413 0.149222 O\n0.690624 0.339846 0.865433 O\n0.472910 0.880883 0.887377 O\n0.350089 0.019599 0.498210 O\n0.777090 0.869117 0.612623 O\n0.660154 0.525587 0.350778 O\n0.521389 0.851878 0.501790 O\n0.993506 0.585533 0.112623 O\n0.174809 0.309376 0.649222 O\n0.559376 0.410154 0.634567 O\n0.728611 0.898122 0.998210 O\n0.414467 0.527090 0.407973 O\n0.119117 0.006494 0.592027 O\n0.775587 0.924809 0.365433 O\n0.269599 0.271389 0.169511 O\n0.148122 0.649911 0.669511 O\n0.835533 0.222910 0.092027 O\n0.075191 0.440624 0.850778 O\n0.130883 0.743506 0.907973 O\n0.256494 0.164467 0.387377 O\n",
"nsites": 40,
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"elements": [
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],
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"density": 2.3972796532050977,
"density_atomic": 0.07079497050726284,
"volume": 565.0118887456335,
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"formula_full": "Na8 P8 O24",
"formula_reduced": "NaPO3",
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"energy": -277.06582104,
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{
"id": "mp-17493",
"created_at": "2022-09-04T14:41:45.508868Z",
"structure_string": "Be6 Cd8 Si6 S2 O24\n1.0\n8.560420 0.000000 0.000000\n0.000000 8.560420 0.000000\n0.000000 0.000000 8.560420\nBe Cd Si S O\n6 8 6 2 24\ndirect\n0.250000 0.500000 0.000000 Be\n0.500000 0.000000 0.750000 Be\n0.500000 0.000000 0.250000 Be\n0.000000 0.250000 0.500000 Be\n0.000000 0.750000 0.500000 Be\n0.750000 0.500000 0.000000 Be\n0.329406 0.670594 0.329406 Cd\n0.670594 0.329406 0.329406 Cd\n0.829406 0.829406 0.170594 Cd\n0.170594 0.829406 0.829406 Cd\n0.829406 0.170594 0.829406 Cd\n0.670594 0.670594 0.670594 Cd\n0.170594 0.170594 0.170594 Cd\n0.329406 0.329406 0.670594 Cd\n0.750000 0.000000 0.500000 Si\n0.500000 0.750000 0.000000 Si\n0.500000 0.250000 0.000000 Si\n0.250000 0.000000 0.500000 Si\n0.000000 0.500000 0.250000 Si\n0.000000 0.500000 0.750000 Si\n0.000000 0.000000 0.000000 S\n0.500000 0.500000 0.500000 S\n0.855986 0.429226 0.856151 O\n0.855986 0.570774 0.143849 O\n0.429226 0.856151 0.855986 O\n0.570774 0.856151 0.144014 O\n0.856151 0.855986 0.429226 O\n0.143849 0.144014 0.429226 O\n0.355986 0.356151 0.929226 O\n0.144014 0.429226 0.143849 O\n0.144014 0.570774 0.856151 O\n0.570774 0.143849 0.855986 O\n0.429226 0.143849 0.144014 O\n0.856151 0.144014 0.570774 O\n0.143849 0.855986 0.570774 O\n0.929226 0.355986 0.356151 O\n0.356151 0.929226 0.355986 O\n0.643849 0.070774 0.355986 O\n0.929226 0.644014 0.643849 O\n0.643849 0.929226 0.644014 O\n0.070774 0.644014 0.356151 O\n0.070774 0.355986 0.643849 O\n0.356151 0.070774 0.644014 O\n0.355986 0.643849 0.070774 O\n0.644014 0.356151 0.070774 O\n0.644014 0.643849 0.929226 O\n",
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"formula_full": "Be6 Cd8 Si6 S2 O24",
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"spacegroup": 218
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{
"id": "mp-1193655",
"created_at": "2022-09-04T14:41:36.637495Z",
"structure_string": "Ca1 H6 S4 O16\n1.0\n5.493170 0.000000 0.000000\n1.335517 7.768897 0.000000\n2.025541 -0.091505 8.524287\nCa H S O\n1 6 4 16\ndirect\n0.000000 0.000000 0.000000 Ca\n0.685875 0.471506 0.800188 H\n0.314125 0.528494 0.199812 H\n0.281074 0.474673 0.670909 H\n0.718926 0.525327 0.329091 H\n0.721102 0.969483 0.608651 H\n0.278898 0.030517 0.391349 H\n0.532309 0.178266 0.764584 S\n0.467691 0.821734 0.235416 S\n0.935011 0.662326 0.739477 S\n0.064989 0.337674 0.260523 S\n0.496829 0.633553 0.263248 O\n0.503171 0.366447 0.736752 O\n0.684991 0.098815 0.600604 O\n0.315009 0.901185 0.399396 O\n0.711417 0.882277 0.197169 O\n0.288583 0.117723 0.802831 O\n0.685208 0.129244 0.879952 O\n0.314792 0.870756 0.120048 O\n0.044275 0.757424 0.838214 O\n0.955725 0.242576 0.161786 O\n0.229611 0.241517 0.351048 O\n0.770389 0.758483 0.648952 O\n0.852254 0.451673 0.379053 O\n0.147746 0.548327 0.620947 O\n0.208641 0.462657 0.147684 O\n0.791359 0.537343 0.852316 O\n",
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"formula_full": "Ca1 H6 S4 O16",
"formula_reduced": "CaH6(SO4)4",
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"energy": -166.83342219,
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{
"id": "mp-571164",
"created_at": "2022-09-04T14:41:36.540778Z",
"structure_string": "Rb6 Ag2 Sn6 Se16\n1.0\n8.615379 0.000000 0.000000\n0.000000 8.615379 0.000000\n0.000000 0.000000 13.738039\nRb Ag Sn Se\n6 2 6 16\ndirect\n0.000000 0.000000 0.222178 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.777822 Rb\n0.500000 0.500000 0.222178 Rb\n0.500000 0.500000 0.777822 Rb\n0.000000 0.000000 0.500000 Rb\n0.500000 0.000000 0.500000 Ag\n0.000000 0.500000 0.500000 Ag\n0.000000 0.500000 0.741703 Sn\n0.500000 0.000000 0.258297 Sn\n0.500000 0.000000 0.741703 Sn\n0.500000 0.000000 0.000000 Sn\n0.000000 0.500000 0.258297 Sn\n0.000000 0.500000 0.000000 Sn\n0.828734 0.328734 0.360743 Se\n0.841169 0.658831 0.124400 Se\n0.158831 0.658831 0.875600 Se\n0.158831 0.341169 0.124400 Se\n0.658831 0.158831 0.124400 Se\n0.671266 0.171266 0.639257 Se\n0.328734 0.828734 0.639257 Se\n0.828734 0.671266 0.639257 Se\n0.171266 0.671266 0.360743 Se\n0.841169 0.341169 0.875600 Se\n0.341169 0.841169 0.124400 Se\n0.658831 0.841169 0.875600 Se\n0.328734 0.171266 0.360743 Se\n0.671266 0.828734 0.360743 Se\n0.341169 0.158831 0.875600 Se\n0.171266 0.328734 0.639257 Se\n",
"nsites": 30,
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],
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"volume": 1019.7025832642574,
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"formula_full": "Rb6 Ag2 Sn6 Se16",
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"spacegroup": 125
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{
"id": "mp-644256",
"created_at": "2022-09-04T14:41:36.645984Z",
"structure_string": "Li4 H8 C4 O12\n1.0\n4.902500 0.000000 0.000000\n0.000000 6.564560 0.000000\n0.000000 0.000000 9.993857\nLi H C O\n4 8 4 12\ndirect\n0.241398 0.381614 0.450672 Li\n0.741398 0.618386 0.549328 Li\n0.741398 0.881614 0.049328 Li\n0.241398 0.118386 0.950672 Li\n0.641709 0.331813 0.214983 H\n0.141709 0.668187 0.785017 H\n0.141709 0.831813 0.285017 H\n0.641709 0.168187 0.714983 H\n0.125851 0.401419 0.129176 H\n0.625851 0.598581 0.870824 H\n0.625851 0.901419 0.370824 H\n0.125851 0.098581 0.629176 H\n0.755280 0.385784 0.304059 C\n0.255280 0.614216 0.695941 C\n0.255280 0.885784 0.195941 C\n0.755280 0.114216 0.804059 C\n0.192179 0.392625 0.033214 O\n0.692179 0.607375 0.966786 O\n0.692179 0.892625 0.466786 O\n0.192179 0.107375 0.533214 O\n0.012453 0.404225 0.291503 O\n0.512453 0.595775 0.708497 O\n0.512453 0.904225 0.208497 O\n0.012453 0.095775 0.791503 O\n0.622130 0.425556 0.409813 O\n0.122130 0.574444 0.590187 O\n0.122130 0.925556 0.090187 O\n0.622130 0.074444 0.909813 O\n",
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"volume": 321.6298553335778,
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"formula_full": "Li4 H8 C4 O12",
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