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{
"id": "mp-1200171",
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{
"id": "mp-753111",
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"structure_string": "Li7 Fe3 Si2 O12\n1.0\n4.313051 2.490414 0.000000\n-4.313051 2.490414 0.000000\n0.000000 1.657558 9.720923\nLi Fe Si O\n7 3 2 12\ndirect\n0.747168 0.747168 0.743397 Li\n0.909241 0.581248 0.256608 Li\n0.500000 0.500000 0.500000 Li\n0.418752 0.090759 0.743392 Li\n0.252832 0.252832 0.256603 Li\n0.581248 0.909241 0.256608 Li\n0.090759 0.418752 0.743392 Li\n0.000000 0.000000 0.000000 Fe\n0.667119 0.332881 0.000000 Fe\n0.332881 0.667119 0.000000 Fe\n0.833304 0.166696 0.500000 Si\n0.166696 0.833304 0.500000 Si\n0.908353 0.908353 0.397614 O\n0.840209 0.465852 0.602414 O\n0.038904 0.706091 0.881438 O\n0.625837 0.625837 0.121336 O\n0.961096 0.293909 0.118562 O\n0.534148 0.159791 0.397586 O\n0.374163 0.374163 0.878664 O\n0.091647 0.091647 0.602386 O\n0.706091 0.038904 0.881438 O\n0.465852 0.840209 0.602414 O\n0.293909 0.961096 0.118562 O\n0.159791 0.534148 0.397586 O\n",
"nsites": 24,
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"elements": [
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"formula_full": "Li7 Fe3 Si2 O12",
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"spacegroup": 12
},
{
"id": "mp-1211810",
"created_at": "2022-09-04T14:42:04.532254Z",
"structure_string": "K2 Li2 Tm4 Mo8 O32\n1.0\n6.325297 2.611621 0.000000\n-6.325297 2.611621 0.000000\n0.000000 1.280212 19.645515\nK Li Tm Mo O\n2 2 4 8 32\ndirect\n0.530149 0.469851 0.250000 K\n0.469851 0.530149 0.750000 K\n0.812911 0.187089 0.250000 Li\n0.187089 0.812911 0.750000 Li\n0.649260 0.354977 0.031439 Tm\n0.350740 0.645023 0.968561 Tm\n0.645023 0.350740 0.468561 Tm\n0.354977 0.649260 0.531439 Tm\n0.918422 0.043193 0.091461 Mo\n0.081578 0.956807 0.908539 Mo\n0.956807 0.081578 0.408539 Mo\n0.043193 0.918422 0.591461 Mo\n0.230613 0.746044 0.145821 Mo\n0.769387 0.253956 0.854179 Mo\n0.253956 0.769387 0.354179 Mo\n0.746044 0.230613 0.645821 Mo\n0.663040 0.001708 0.040974 O\n0.336960 0.998292 0.959026 O\n0.998292 0.336960 0.459026 O\n0.001708 0.663040 0.540974 O\n0.493258 0.770777 0.171473 O\n0.506742 0.229223 0.828527 O\n0.229223 0.506742 0.328527 O\n0.770777 0.493258 0.671473 O\n0.716390 0.756599 0.463672 O\n0.283610 0.243401 0.536328 O\n0.243401 0.283610 0.036328 O\n0.756599 0.716390 0.963672 O\n0.446279 0.923762 0.434230 O\n0.553721 0.076238 0.565770 O\n0.076238 0.553721 0.065770 O\n0.923762 0.446279 0.934230 O\n0.799243 0.980222 0.329797 O\n0.200757 0.019778 0.670203 O\n0.019778 0.200757 0.170203 O\n0.980222 0.799243 0.829797 O\n0.720891 0.819015 0.600534 O\n0.279109 0.180985 0.399466 O\n0.180985 0.279109 0.899466 O\n0.819015 0.720891 0.100534 O\n0.403714 0.101973 0.128553 O\n0.596286 0.898027 0.871447 O\n0.898027 0.596286 0.371447 O\n0.101973 0.403714 0.628553 O\n0.432517 0.026970 0.286709 O\n0.567483 0.973030 0.713291 O\n0.973030 0.567483 0.213291 O\n0.026970 0.432517 0.786709 O\n",
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"volume": 649.0594661960404,
"volume_molar": 8.143182223006287,
"formula_full": "K2 Li2 Tm4 Mo8 O32",
"formula_reduced": "KLiTm2(MoO4)4",
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"spacegroup": 15
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{
"id": "mp-4936",
"created_at": "2022-09-04T14:42:04.536657Z",
"structure_string": "Yb1 Si2 Pt2\n1.0\n-2.115654 2.115654 4.904131\n2.115654 -2.115654 4.904131\n2.115654 2.115654 -4.904131\nYb Si Pt\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.621775 0.621775 0.000000 Si\n0.378225 0.378225 0.000000 Si\n0.750000 0.250000 0.500000 Pt\n0.250000 0.750000 0.500000 Pt\n",
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"formula_anonymous": "AB2C2",
"energy": -29.139666049999995,
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"updated_at": "2021-11-28T01:35:31.998000Z",
"spacegroup": 139
},
{
"id": "mp-557523",
"created_at": "2022-09-04T14:42:04.537175Z",
"structure_string": "V2 S4\n1.0\n1.594074 -2.761017 0.000000\n1.594074 2.761017 0.000000\n0.000000 0.000000 22.838696\nV S\n2 4\ndirect\n0.000000 0.000000 0.000000 V\n0.000000 0.000000 0.500000 V\n0.333333 0.666667 0.935641 S\n0.333333 0.666667 0.564359 S\n0.666667 0.333333 0.064359 S\n0.666667 0.333333 0.435641 S\n",
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"formula_full": "V2 S4",
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"energy": -41.80923677,
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"spacegroup": 194
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{
"id": "mp-1229121",
"created_at": "2022-09-04T14:42:04.544160Z",
"structure_string": "Ag1 Bi1 Pb1 S3\n1.0\n-2.049602 2.898944 6.139965\n2.049602 -2.898944 6.139965\n2.049602 2.898944 -6.139965\nAg Bi Pb S\n1 1 1 3\ndirect\n0.000140 0.000140 0.000000 Ag\n0.332695 0.332695 0.000000 Bi\n0.668123 0.668123 0.000000 Pb\n0.840702 0.340702 0.500000 S\n0.489450 0.989450 0.500000 S\n0.168890 0.668890 0.500000 S\n",
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],
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"formula_full": "Ag1 Bi1 Pb1 S3",
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"spacegroup": 44
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{
"id": "mp-850930",
"created_at": "2022-09-04T14:42:04.549082Z",
"structure_string": "Li24 Mn8 F40\n1.0\n9.227043 0.000000 0.000000\n3.430803 8.611596 0.000000\n3.063758 2.045883 9.662542\nLi Mn F\n24 8 40\ndirect\n0.398545 0.900286 0.285466 Li\n0.056516 0.564075 0.093273 Li\n0.188755 0.722908 0.852637 Li\n0.311828 0.794055 0.111301 Li\n0.431294 0.924977 0.880810 Li\n0.144822 0.642542 0.287586 Li\n0.392928 0.406508 0.791413 Li\n0.200009 0.207897 0.369304 Li\n0.712206 0.716220 0.356687 Li\n0.028321 0.043574 0.633806 Li\n0.552527 0.567191 0.598081 Li\n0.972798 0.951117 0.367302 Li\n0.462467 0.455386 0.360218 Li\n0.315129 0.302790 0.597259 Li\n0.821433 0.807677 0.615187 Li\n0.147006 0.150667 0.788095 Li\n0.649677 0.642618 0.787469 Li\n0.902218 0.408909 0.277971 Li\n0.554497 0.064307 0.098459 Li\n0.729750 0.226275 0.866162 Li\n0.815772 0.303225 0.098097 Li\n0.971434 0.469524 0.865329 Li\n0.602428 0.085156 0.744640 Li\n0.650019 0.143995 0.285731 Li\n0.237922 0.735663 0.516268 Mn\n0.986100 0.486452 0.522600 Mn\n0.745338 0.748609 0.003620 Mn\n0.984127 0.981068 0.021609 Mn\n0.237366 0.230731 0.021176 Mn\n0.485668 0.483916 0.021525 Mn\n0.485438 0.982176 0.520990 Mn\n0.743942 0.249288 0.501548 Mn\n0.102073 0.951713 0.807944 F\n0.005625 0.872081 0.577428 F\n0.279263 0.967426 0.484926 F\n0.110659 0.747308 0.099277 F\n0.201496 0.838304 0.302098 F\n0.090962 0.445487 0.307503 F\n0.593587 0.944833 0.307790 F\n0.320135 0.630461 0.699233 F\n0.500629 0.860092 0.093942 F\n0.001580 0.359139 0.095720 F\n0.413156 0.723687 0.916144 F\n0.223274 0.521385 0.488692 F\n0.280124 0.458261 0.988382 F\n0.769795 0.973730 0.996631 F\n0.109858 0.248726 0.600450 F\n0.608781 0.748951 0.601238 F\n0.484329 0.669797 0.413063 F\n0.379150 0.567692 0.202779 F\n0.667238 0.855226 0.805591 F\n0.195595 0.337075 0.808019 F\n0.822727 0.636472 0.192501 F\n0.324789 0.131887 0.200771 F\n0.593424 0.446421 0.807033 F\n0.506228 0.348126 0.606975 F\n0.426510 0.229178 0.416003 F\n0.926966 0.729865 0.413018 F\n0.219187 0.021083 0.991389 F\n0.718278 0.532621 0.983060 F\n0.775627 0.476912 0.482627 F\n0.614499 0.250429 0.096582 F\n0.991993 0.655545 0.913783 F\n0.485880 0.172164 0.906042 F\n0.693067 0.345644 0.299369 F\n0.398102 0.070552 0.706832 F\n0.884313 0.576668 0.702795 F\n0.794267 0.146333 0.699380 F\n0.920600 0.229536 0.913859 F\n0.709589 0.030081 0.505611 F\n0.983374 0.181717 0.402805 F\n0.883202 0.067374 0.205463 F\n",
"nsites": 72,
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"volume": 767.7813994837398,
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"formula_full": "Li24 Mn8 F40",
"formula_reduced": "Li3MnF5",
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"energy": -415.32923833,
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{
"id": "mp-1181401",
"created_at": "2022-09-04T14:42:04.538041Z",
"structure_string": "Ga20 Ir12\n1.0\n5.875908 0.000000 0.000000\n0.000000 5.875908 0.000000\n0.000000 0.000000 15.160554\nGa Ir\n20 12\ndirect\n0.327838 0.686775 0.653340 Ga\n0.741515 0.157610 0.442742 Ga\n0.816867 0.683133 0.750000 Ga\n0.842390 0.741515 0.557258 Ga\n0.313225 0.327838 0.346660 Ga\n0.672162 0.313225 0.653340 Ga\n0.813225 0.172162 0.846660 Ga\n0.342390 0.758485 0.057258 Ga\n0.316867 0.816867 0.250000 Ga\n0.183133 0.316867 0.750000 Ga\n0.157610 0.258485 0.557258 Ga\n0.258485 0.842390 0.442742 Ga\n0.683133 0.183133 0.250000 Ga\n0.758485 0.657610 0.942742 Ga\n0.686775 0.672162 0.346660 Ga\n0.186775 0.827838 0.846660 Ga\n0.657610 0.241515 0.057258 Ga\n0.172162 0.186775 0.153340 Ga\n0.241515 0.342390 0.942742 Ga\n0.827838 0.813225 0.153340 Ga\n0.500000 0.500000 0.823972 Ir\n0.500000 0.000000 0.939502 Ir\n0.000000 0.000000 0.323972 Ir\n0.500000 0.500000 0.176028 Ir\n0.500000 0.000000 0.560498 Ir\n0.000000 0.500000 0.439502 Ir\n0.000000 0.000000 0.000000 Ir\n0.000000 0.500000 0.060498 Ir\n0.000000 0.000000 0.676028 Ir\n0.500000 0.500000 0.500000 Ir\n0.500000 0.000000 0.750000 Ir\n0.000000 0.500000 0.250000 Ir\n",
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{
"id": "mp-1191976",
"created_at": "2022-09-04T14:42:04.559715Z",
"structure_string": "Ti6 H2 O13\n1.0\n1.885190 7.457249 0.000000\n-1.885190 7.457249 0.000000\n0.000000 1.244028 9.302010\nTi H O\n6 2 13\ndirect\n0.114507 0.114507 0.908020 Ti\n0.885493 0.885493 0.091980 Ti\n0.166453 0.166453 0.551678 Ti\n0.833547 0.833547 0.448322 Ti\n0.228735 0.228735 0.227108 Ti\n0.771265 0.771265 0.772892 Ti\n0.999828 0.999828 0.686863 H\n0.000172 0.000172 0.313137 H\n0.000000 0.000000 0.000000 O\n0.237375 0.237375 0.751489 O\n0.762625 0.762625 0.248511 O\n0.064369 0.064369 0.698307 O\n0.935631 0.935631 0.301693 O\n0.297026 0.297026 0.434212 O\n0.702974 0.702974 0.565788 O\n0.125496 0.125496 0.381640 O\n0.874504 0.874504 0.618360 O\n0.357501 0.357501 0.125084 O\n0.642499 0.642499 0.874916 O\n0.169806 0.169806 0.076066 O\n0.830194 0.830194 0.923934 O\n",
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