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{
"id": "mp-677177",
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"structure_string": "Rb1 Al6 H20 N5 F24\n1.0\n5.338354 0.000000 0.000000\n0.092754 5.378281 0.000000\n0.141428 0.420578 18.604216\nRb Al H N F\n1 6 20 5 24\ndirect\n0.608738 0.915918 0.170973 Rb\n0.776622 0.150878 0.663548 Al\n0.014784 0.013804 0.005616 Al\n0.086982 0.830296 0.328083 Al\n0.259998 0.642286 0.652805 Al\n0.506574 0.511727 0.999894 Al\n0.606667 0.337395 0.338322 Al\n0.886684 0.480395 0.823962 H\n0.427141 0.177432 0.884813 H\n0.070528 0.159111 0.479306 H\n0.286078 0.195171 0.760269 H\n0.598288 0.047608 0.821192 H\n0.651492 0.963956 0.904898 H\n0.168051 0.166542 0.780128 H\n0.442896 0.791876 0.743005 H\n0.379004 0.872991 0.868476 H\n0.485879 0.750074 0.415557 H\n0.092150 0.853545 0.411628 H\n0.974514 0.684451 0.523959 H\n0.680581 0.804113 0.524441 H\n0.726293 0.496034 0.510771 H\n0.780281 0.615317 0.590876 H\n0.524456 0.440615 0.152994 H\n0.143208 0.540281 0.193896 H\n0.885343 0.375221 0.200639 H\n0.111260 0.261502 0.147893 H\n0.145389 0.265488 0.238493 H\n0.998920 0.551409 0.864159 N\n0.218424 0.234979 0.507625 N\n0.507870 0.010696 0.870175 N\n0.789279 0.649287 0.536855 N\n0.077100 0.361651 0.194296 N\n0.528584 0.510537 0.908398 F\n0.317768 0.663954 0.758316 F\n0.017677 0.412867 0.660595 F\n0.512538 0.409814 0.658382 F\n0.765276 0.135536 0.572739 F\n0.658106 0.359142 0.426423 F\n0.983035 0.041090 0.915077 F\n0.359534 0.128741 0.315538 F\n0.765617 0.170360 0.756524 F\n0.839785 0.103551 0.310298 F\n0.022459 0.888339 0.669410 F\n0.133751 0.837890 0.234549 F\n0.524507 0.895719 0.674681 F\n0.042447 0.005073 0.100727 F\n0.282082 0.712512 0.563526 F\n0.748438 0.770577 0.014977 F\n0.585665 0.886998 0.426313 F\n0.263934 0.763339 0.001557 F\n0.368094 0.590368 0.331081 F\n0.848192 0.581179 0.314300 F\n0.582049 0.392169 0.211492 F\n0.453208 0.518397 0.101198 F\n0.751087 0.270832 0.020062 F\n0.264958 0.264300 0.004822 F\n",
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"formula_full": "Rb1 Al6 H20 N5 F24",
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"spacegroup": 1
},
{
"id": "mp-1215706",
"created_at": "2022-09-04T14:39:25.400135Z",
"structure_string": "Zn1 Cu1 W2 O8\n1.0\n4.745246 0.000000 0.000000\n0.249135 5.004676 0.000000\n0.409184 0.148844 5.866715\nZn Cu W O\n1 1 2 8\ndirect\n0.489480 0.740098 0.321982 Zn\n0.499043 0.245769 0.659048 Cu\n0.997248 0.756455 0.829195 W\n0.003807 0.250907 0.170905 W\n0.786144 0.937397 0.111878 O\n0.220899 0.071512 0.882818 O\n0.265862 0.587885 0.627911 O\n0.735011 0.398922 0.385002 O\n0.218729 0.564760 0.105938 O\n0.789414 0.448068 0.908573 O\n0.744731 0.916422 0.639006 O\n0.249634 0.081803 0.357745 O\n",
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"elements": [
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"chemical_system": "Cu-O-W-Zn",
"density": 7.444617447809453,
"density_atomic": 0.08612942670505584,
"volume": 139.32520462597708,
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"formula_full": "Zn1 Cu1 W2 O8",
"formula_reduced": "ZnCu(WO4)2",
"formula_anonymous": "ABC2D8",
"energy": -93.35863166,
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"spacegroup": 1
},
{
"id": "mp-1179891",
"created_at": "2022-09-04T14:39:21.507873Z",
"structure_string": "Na2 Fe2 S4 O4\n1.0\n4.599618 5.051934 0.000000\n-4.599618 5.051934 0.000000\n0.000000 3.190468 5.241028\nNa Fe S O\n2 2 4 4\ndirect\n0.580952 0.419048 0.750000 Na\n0.419048 0.580952 0.250000 Na\n0.005933 0.994067 0.750000 Fe\n0.994067 0.005933 0.250000 Fe\n0.283862 0.047694 0.355196 S\n0.952306 0.716138 0.144804 S\n0.716138 0.952306 0.644804 S\n0.047694 0.283862 0.855196 S\n0.740712 0.574738 0.304549 O\n0.425262 0.259288 0.195451 O\n0.259288 0.425262 0.695451 O\n0.574738 0.740712 0.804549 O\n",
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"density_atomic": 0.04926691148458287,
"volume": 243.57118476475165,
"volume_molar": 12.223499664444182,
"formula_full": "Na2 Fe2 S4 O4",
"formula_reduced": "NaFe(SO)2",
"formula_anonymous": "ABC2D2",
"energy": -64.63433075,
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"updated_at": "2021-11-28T01:34:41.036000Z",
"spacegroup": 15
},
{
"id": "mp-1247492",
"created_at": "2022-09-04T14:39:25.426613Z",
"structure_string": "Ca10 Mn2 N8\n1.0\n7.996457 0.000000 0.000000\n0.000000 7.337575 0.000000\n0.000000 0.000000 5.832945\nCa Mn N\n10 2 8\ndirect\n0.555681 0.509997 0.241422 Ca\n0.944319 0.509997 0.241422 Ca\n0.555681 0.990003 0.241422 Ca\n0.944319 0.990003 0.241422 Ca\n0.444319 0.490003 0.758578 Ca\n0.055681 0.490003 0.758578 Ca\n0.444319 0.009997 0.758578 Ca\n0.055681 0.009997 0.758578 Ca\n0.750000 0.750000 0.679652 Ca\n0.250000 0.250000 0.320348 Ca\n0.750000 0.250000 0.681454 Mn\n0.250000 0.750000 0.318546 Mn\n0.750000 0.035747 0.869744 N\n0.750000 0.464253 0.869744 N\n0.250000 0.964253 0.130256 N\n0.250000 0.535747 0.130256 N\n0.464545 0.750000 0.492808 N\n0.035455 0.750000 0.492808 N\n0.535455 0.250000 0.507192 N\n0.964545 0.250000 0.507192 N\n",
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"volume": 342.24573203120013,
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"formula_full": "Ca10 Mn2 N8",
"formula_reduced": "Ca5MnN4",
"formula_anonymous": "AB4C5",
"energy": -118.54860748,
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"updated_at": "2021-11-28T01:34:37.325000Z",
"spacegroup": 59
},
{
"id": "mp-1220024",
"created_at": "2022-09-04T14:39:25.313960Z",
"structure_string": "Pr4 Eu4 Cu4 S12\n1.0\n4.048559 0.000000 0.000000\n0.000000 8.093247 0.000000\n0.000000 0.000000 15.786399\nPr Eu Cu S\n4 4 4 12\ndirect\n0.250000 0.251328 0.959360 Pr\n0.250000 0.751328 0.540640 Pr\n0.750000 0.748672 0.040640 Pr\n0.750000 0.248672 0.459360 Pr\n0.250000 0.087614 0.216282 Eu\n0.250000 0.587614 0.283718 Eu\n0.750000 0.912386 0.783718 Eu\n0.750000 0.412386 0.716282 Eu\n0.250000 0.117250 0.633341 Cu\n0.250000 0.617250 0.866659 Cu\n0.750000 0.882750 0.366659 Cu\n0.750000 0.382750 0.133341 Cu\n0.250000 0.179847 0.779863 S\n0.250000 0.679847 0.720137 S\n0.750000 0.820153 0.220137 S\n0.750000 0.320153 0.279863 S\n0.250000 0.378999 0.568464 S\n0.250000 0.878999 0.931536 S\n0.750000 0.621001 0.431536 S\n0.750000 0.121001 0.068464 S\n0.250000 0.010012 0.402321 S\n0.250000 0.510012 0.097679 S\n0.750000 0.989988 0.597679 S\n0.750000 0.489988 0.902321 S\n",
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"elements": [
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],
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"density": 5.812051228928425,
"density_atomic": 0.04639860235947921,
"volume": 517.2569598984228,
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"formula_full": "Pr4 Eu4 Cu4 S12",
"formula_reduced": "PrEuCuS3",
"formula_anonymous": "ABCD3",
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"spacegroup": 62
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{
"id": "mp-755095",
"created_at": "2022-09-04T14:39:21.517267Z",
"structure_string": "V2 O3 F1\n1.0\n3.249451 -3.397903 0.000000\n3.249451 3.397903 0.000000\n0.000000 0.000000 2.989414\nV O F\n2 3 1\ndirect\n0.981952 0.018048 0.000000 V\n0.520906 0.479094 0.500000 V\n0.797125 0.202875 0.500000 O\n0.304816 0.302646 0.000000 O\n0.697354 0.695184 0.000000 O\n0.197847 0.802153 0.500000 F\n",
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"elements": [
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],
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"volume": 66.01414899527187,
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"formula_full": "V2 O3 F1",
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"spacegroup": 38
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{
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"structure_string": "Tm2 Mn3 Sb3 O14\n1.0\n3.661728 6.143563 0.000000\n-3.661728 6.143563 0.000000\n0.000000 4.032929 6.034175\nTm Mn Sb O\n2 3 3 14\ndirect\n0.500000 0.000000 0.000000 Tm\n0.000000 0.500000 0.000000 Tm\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Sb\n0.000000 0.500000 0.500000 Sb\n0.500000 0.000000 0.500000 Sb\n0.879041 0.879041 0.874850 O\n0.120959 0.120959 0.125150 O\n0.594435 0.594435 0.144421 O\n0.169933 0.169933 0.571272 O\n0.171864 0.570891 0.591907 O\n0.579719 0.169896 0.174451 O\n0.169896 0.579719 0.174451 O\n0.570891 0.171864 0.591907 O\n0.405565 0.405565 0.855579 O\n0.830067 0.830067 0.428728 O\n0.828136 0.429109 0.408093 O\n0.420281 0.830104 0.825549 O\n0.830104 0.420281 0.825549 O\n0.429109 0.828136 0.408093 O\n",
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"formula_full": "Tm2 Mn3 Sb3 O14",
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{
"id": "mp-1183917",
"created_at": "2022-09-04T14:39:23.920631Z",
"structure_string": "Cs1 Mo1 O3\n1.0\n4.133080 0.000000 0.000000\n0.000000 4.133080 0.000000\n0.000000 0.000000 4.133080\nCs Mo O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Cs\n0.500000 0.500000 0.500000 Mo\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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"volume": 70.60272032171409,
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"formula_full": "Cs1 Mo1 O3",
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{
"id": "mp-780477",
"created_at": "2022-09-04T14:39:21.449858Z",
"structure_string": "Li6 Mn2 V2 P6 O24\n1.0\n6.388721 5.834385 0.000000\n-6.388721 5.834385 0.000000\n0.000000 2.573252 5.788741\nLi Mn V P O\n6 2 2 6 24\ndirect\n0.998310 0.001690 0.500000 Li\n0.710668 0.289332 0.000000 Li\n0.500525 0.502018 0.247020 Li\n0.497982 0.499475 0.752980 Li\n0.288961 0.711039 0.500000 Li\n0.003915 0.996085 0.000000 Li\n0.625305 0.942293 0.880061 Mn\n0.057707 0.374695 0.119939 Mn\n0.943006 0.622292 0.391586 V\n0.377708 0.056994 0.608414 V\n0.712997 0.287003 0.500000 P\n0.865645 0.665316 0.886097 P\n0.660827 0.861409 0.385546 P\n0.334684 0.134355 0.113903 P\n0.138591 0.339173 0.614454 P\n0.286113 0.713887 0.000000 P\n0.989638 0.655656 0.660999 O\n0.947636 0.609909 0.079764 O\n0.736886 0.171948 0.721891 O\n0.828052 0.263114 0.278109 O\n0.842574 0.841957 0.362106 O\n0.736568 0.461018 0.522774 O\n0.854532 0.850330 0.843964 O\n0.704335 0.548696 0.954765 O\n0.599271 0.952293 0.572913 O\n0.663537 0.985024 0.153120 O\n0.538982 0.263432 0.477226 O\n0.542609 0.701545 0.457414 O\n0.451304 0.295665 0.045235 O\n0.463022 0.738519 0.017424 O\n0.344344 0.010362 0.339001 O\n0.390091 0.052364 0.920236 O\n0.298455 0.457391 0.542586 O\n0.158043 0.157426 0.637894 O\n0.261481 0.536978 0.982576 O\n0.149670 0.145468 0.156036 O\n0.174018 0.740674 0.219119 O\n0.259326 0.825982 0.780881 O\n0.047707 0.400729 0.427087 O\n0.014976 0.336463 0.846880 O\n",
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"formula_full": "Li6 Mn2 V2 P6 O24",
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},
{
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{
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{
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}