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{
"id": "mp-1196241",
"created_at": "2022-09-04T14:47:26.773595Z",
"structure_string": "Sr8 Be8 H32 O32\n1.0\n-5.006667 5.006667 8.529400\n5.006667 -5.006667 8.529400\n5.006667 5.006667 -8.529400\nSr Be H O\n8 8 32 32\ndirect\n0.250000 0.750000 0.500000 Sr\n0.750000 0.250000 0.500000 Sr\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.000000 Sr\n0.750000 0.750000 0.000000 Sr\n0.250000 0.250000 0.000000 Sr\n0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 0.500000 Sr\n0.125000 0.843830 0.218830 Be\n0.625000 0.406170 0.281170 Be\n0.093830 0.875000 0.718830 Be\n0.593830 0.875000 0.218830 Be\n0.656170 0.375000 0.781170 Be\n0.156170 0.375000 0.281170 Be\n0.125000 0.343830 0.718830 Be\n0.625000 0.906170 0.781170 Be\n0.468687 0.066898 0.814957 H\n0.968687 0.153730 0.401789 H\n0.316898 0.218687 0.314957 H\n0.816898 0.501941 0.098211 H\n0.281313 0.183102 0.685043 H\n0.781313 0.096270 0.098211 H\n0.433102 0.031313 0.185043 H\n0.933102 0.748059 0.401789 H\n0.751941 0.566898 0.598211 H\n0.251941 0.653730 0.185043 H\n0.403730 0.718687 0.901789 H\n0.903730 0.001941 0.685043 H\n0.998059 0.683102 0.901789 H\n0.498059 0.596270 0.314957 H\n0.346270 0.531313 0.598211 H\n0.846270 0.248059 0.814957 H\n0.063165 0.959721 0.413883 H\n0.563165 0.149282 0.103444 H\n0.209721 0.813165 0.913883 H\n0.709721 0.795838 0.396556 H\n0.686835 0.290279 0.086117 H\n0.186835 0.100718 0.396556 H\n0.540279 0.436835 0.586117 H\n0.040279 0.454162 0.103444 H\n0.045838 0.459721 0.896556 H\n0.545838 0.649282 0.586117 H\n0.399282 0.313165 0.603444 H\n0.899282 0.295838 0.086117 H\n0.704162 0.790279 0.603444 H\n0.204162 0.600718 0.913883 H\n0.350718 0.936835 0.896556 H\n0.850718 0.954162 0.413883 H\n0.489263 0.995679 0.725513 O\n0.989263 0.263750 0.493584 O\n0.245679 0.239263 0.225513 O\n0.745679 0.520166 0.006416 O\n0.260737 0.254321 0.774487 O\n0.760737 0.986250 0.006416 O\n0.504321 0.010737 0.274487 O\n0.004321 0.729834 0.493584 O\n0.770166 0.495679 0.506416 O\n0.270166 0.763750 0.274487 O\n0.513750 0.739263 0.993584 O\n0.013750 0.020166 0.774487 O\n0.979834 0.754321 0.993584 O\n0.479834 0.486250 0.225513 O\n0.236250 0.510737 0.506416 O\n0.736250 0.229834 0.725513 O\n0.048356 0.854170 0.313492 O\n0.548356 0.234864 0.194186 O\n0.104170 0.798356 0.813492 O\n0.604170 0.790678 0.305814 O\n0.701644 0.395830 0.186508 O\n0.201644 0.015136 0.305814 O\n0.645830 0.451644 0.686508 O\n0.145830 0.459322 0.194186 O\n0.040678 0.354170 0.805814 O\n0.540678 0.734864 0.686508 O\n0.484864 0.298356 0.694186 O\n0.984864 0.290678 0.186508 O\n0.709322 0.895830 0.694186 O\n0.209322 0.515136 0.813492 O\n0.265136 0.951644 0.805814 O\n0.765136 0.959322 0.313492 O\n",
"nsites": 80,
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"elements": [
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"H",
"O"
],
"chemical_system": "Be-H-O-Sr",
"density": 2.5577339946335473,
"density_atomic": 0.09354360441761966,
"volume": 855.2161368814154,
"volume_molar": 6.437789945654139,
"formula_full": "Sr8 Be8 H32 O32",
"formula_reduced": "SrBe(HO)4",
"formula_anonymous": "ABC4D4",
"energy": -475.03350072,
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"updated_at": "2021-11-28T01:38:11.626000Z",
"spacegroup": 142
},
{
"id": "mp-1234519",
"created_at": "2022-09-04T14:47:25.788068Z",
"structure_string": "Ba2 Mg1 Mo4 P8 O28\n1.0\n7.945290 0.265947 1.624700\n0.189279 7.880675 1.499791\n0.380905 0.229296 10.237917\nBa Mg Mo P O\n2 1 4 8 28\ndirect\n0.997723 0.516454 0.983735 Ba\n0.491626 0.008583 0.524695 Ba\n0.600606 0.900316 0.080948 Mg\n0.007901 0.001876 0.498035 Mo\n0.014064 0.006961 0.011221 Mo\n0.458630 0.534145 0.256210 Mo\n0.560753 0.459624 0.742334 Mo\n0.805755 0.718392 0.292042 P\n0.255212 0.206894 0.208328 P\n0.209921 0.283385 0.714997 P\n0.715162 0.809146 0.790373 P\n0.744736 0.358719 0.436319 P\n0.625589 0.249231 0.046351 P\n0.269322 0.642916 0.562728 P\n0.367652 0.734507 0.937991 P\n0.943859 0.769511 0.161756 O\n0.248154 0.065126 0.334985 O\n0.081127 0.243734 0.853705 O\n0.773068 0.943063 0.663495 O\n0.629365 0.732316 0.247017 O\n0.275029 0.384765 0.232130 O\n0.395755 0.272774 0.731104 O\n0.744758 0.623247 0.773796 O\n0.791415 0.806272 0.409215 O\n0.121935 0.210573 0.126988 O\n0.193974 0.183888 0.609777 O\n0.766555 0.831642 0.920615 O\n0.846111 0.512875 0.325309 O\n0.444178 0.155334 0.107499 O\n0.414967 0.744042 0.075191 O\n0.280391 0.624352 0.415783 O\n0.658554 0.278568 0.891965 O\n0.742911 0.385678 0.578645 O\n0.377322 0.552285 0.911994 O\n0.445364 0.640340 0.597698 O\n0.637083 0.407395 0.104476 O\n0.162404 0.489515 0.669434 O\n0.196872 0.819469 0.922619 O\n0.171781 0.806284 0.595663 O\n0.741985 0.096567 0.096450 O\n0.837756 0.194327 0.403911 O\n0.505388 0.848547 0.820014 O\n0.563948 0.363029 0.407461 O\n",
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"density_atomic": 0.06791576907565268,
"volume": 633.1372019376159,
"volume_molar": 8.86707290804853,
"formula_full": "Ba2 Mg1 Mo4 P8 O28",
"formula_reduced": "Ba2MgMo4(P2O7)4",
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"spacegroup": 1
},
{
"id": "mp-1182302",
"created_at": "2022-09-04T14:47:27.011489Z",
"structure_string": "Mg8 Si8 O24\n1.0\n5.123188 0.000000 -0.255265\n0.000000 15.171365 0.000000\n0.607821 0.000000 6.391024\nMg Si O\n8 8 24\ndirect\n0.358647 0.335336 0.893575 Mg\n0.588142 0.881552 0.333422 Mg\n0.141353 0.835336 0.106425 Mg\n0.641353 0.664664 0.106425 Mg\n0.411858 0.118448 0.666578 Mg\n0.088142 0.618448 0.333422 Mg\n0.911858 0.381552 0.666578 Mg\n0.858647 0.164664 0.893575 Mg\n0.295922 0.406580 0.373611 Si\n0.664094 0.861846 0.896800 Si\n0.335906 0.138154 0.103200 Si\n0.204078 0.906580 0.626389 Si\n0.704078 0.593420 0.626389 Si\n0.795922 0.093420 0.373611 Si\n0.164094 0.638154 0.896800 Si\n0.835906 0.361846 0.103200 Si\n0.255375 0.509597 0.381617 O\n0.471947 0.616581 0.811366 O\n0.816241 0.144972 0.594660 O\n0.528053 0.383419 0.188634 O\n0.971947 0.883419 0.811366 O\n0.005462 0.348901 0.316041 O\n0.455085 0.912744 0.049355 O\n0.028053 0.116581 0.188634 O\n0.994538 0.651099 0.683959 O\n0.266114 0.709411 0.079985 O\n0.755375 0.990403 0.381617 O\n0.494538 0.848901 0.683959 O\n0.744625 0.490403 0.618383 O\n0.955085 0.587256 0.049355 O\n0.683759 0.644972 0.405340 O\n0.505462 0.151099 0.316041 O\n0.316241 0.355028 0.594660 O\n0.233886 0.209411 0.920015 O\n0.544915 0.087256 0.950645 O\n0.244625 0.009597 0.618383 O\n0.733886 0.290589 0.920015 O\n0.183759 0.855028 0.405340 O\n0.044915 0.412744 0.950645 O\n0.766114 0.790589 0.079985 O\n",
"nsites": 40,
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],
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"formula_full": "Mg8 Si8 O24",
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"spacegroup": 14
},
{
"id": "mp-1239128",
"created_at": "2022-09-04T14:47:27.916601Z",
"structure_string": "Zr2 Cr2 Cu2 S8\n1.0\n-3.622873 3.626170 5.053162\n3.622873 -3.626170 5.053162\n3.622873 3.626170 -5.053162\nZr Cr Cu S\n2 2 2 8\ndirect\n0.264502 0.250000 0.514502 Zr\n0.235498 0.750000 0.985498 Zr\n0.750000 0.748841 0.998841 Cr\n0.250000 0.751159 0.501159 Cr\n0.880230 0.130230 0.750000 Cu\n0.619770 0.369770 0.250000 Cu\n0.509185 0.515493 0.007681 S\n0.501771 0.526202 0.521433 S\n0.007812 0.501504 0.492319 S\n0.504768 0.980338 0.978567 S\n0.990815 0.998496 0.006308 S\n0.998229 0.519662 0.024431 S\n0.492188 0.984507 0.493692 S\n0.995232 0.973798 0.475569 S\n",
"nsites": 14,
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],
"chemical_system": "Cr-Cu-S-Zr",
"density": 4.1901855164656725,
"density_atomic": 0.0527234173682973,
"volume": 265.5366571215133,
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"formula_full": "Zr2 Cr2 Cu2 S8",
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"spacegroup": 24
},
{
"id": "mp-1358843",
"created_at": "2022-09-04T14:47:26.165692Z",
"structure_string": "Ba4 Mg2 Co4 Cu2 F28\n1.0\n2.665294 6.960471 0.000000\n-2.665294 6.960471 0.000000\n0.000000 0.662835 14.573884\nBa Mg Co Cu F\n4 2 4 2 28\ndirect\n0.734295 0.888301 0.124778 Ba\n0.888301 0.734295 0.624778 Ba\n0.265705 0.111699 0.875222 Ba\n0.111699 0.265705 0.375222 Ba\n0.440488 0.559512 0.250000 Mg\n0.559512 0.440488 0.750000 Mg\n0.862184 0.901402 0.372879 Co\n0.137816 0.098598 0.627121 Co\n0.901402 0.862184 0.872879 Co\n0.098598 0.137816 0.127121 Co\n0.500000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.902994 0.104232 0.838595 F\n0.591944 0.128291 0.956646 F\n0.408056 0.871709 0.043354 F\n0.148058 0.343757 0.098459 F\n0.499896 0.399772 0.123127 F\n0.600228 0.500104 0.376873 F\n0.128291 0.591944 0.456646 F\n0.895768 0.097006 0.661405 F\n0.040370 0.637806 0.274007 F\n0.851942 0.656243 0.901541 F\n0.582994 0.197185 0.288603 F\n0.656243 0.851942 0.401541 F\n0.197185 0.582994 0.788603 F\n0.417006 0.802815 0.711397 F\n0.399772 0.499896 0.623127 F\n0.959630 0.362194 0.725993 F\n0.285348 0.876625 0.516905 F\n0.097006 0.895768 0.161405 F\n0.714652 0.123375 0.483095 F\n0.876625 0.285348 0.016905 F\n0.871709 0.408056 0.543354 F\n0.802815 0.417006 0.211397 F\n0.637806 0.040370 0.774007 F\n0.123375 0.714652 0.983095 F\n0.500104 0.600228 0.876873 F\n0.104232 0.902994 0.338595 F\n0.362194 0.959630 0.225993 F\n0.343757 0.148058 0.598459 F\n",
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],
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"formula_full": "Ba4 Mg2 Co4 Cu2 F28",
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{
"id": "mp-558566",
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"structure_string": "Ba10 Er4 Zr2 Al4 O26\n1.0\n3.008668 -5.211166 0.000000\n3.008668 5.211166 0.000000\n0.000000 0.000000 25.170709\nBa Er Zr Al O\n10 4 2 4 26\ndirect\n0.000000 0.000000 0.362749 Ba\n0.666667 0.333333 0.958580 Ba\n0.000000 0.000000 0.637251 Ba\n0.000000 0.000000 0.862749 Ba\n0.666667 0.333333 0.541420 Ba\n0.333333 0.666667 0.458580 Ba\n0.000000 0.000000 0.137251 Ba\n0.333333 0.666667 0.041420 Ba\n0.666667 0.333333 0.250000 Ba\n0.333333 0.666667 0.750000 Ba\n0.666667 0.333333 0.103923 Er\n0.333333 0.666667 0.896077 Er\n0.333333 0.666667 0.603923 Er\n0.666667 0.333333 0.396077 Er\n0.000000 0.000000 0.500000 Zr\n0.000000 0.000000 0.000000 Zr\n0.666667 0.333333 0.819078 Al\n0.333333 0.666667 0.180922 Al\n0.666667 0.333333 0.680922 Al\n0.333333 0.666667 0.319078 Al\n0.836816 0.673631 0.050376 O\n0.836816 0.673631 0.449624 O\n0.163184 0.836816 0.949624 O\n0.163184 0.326369 0.550376 O\n0.505175 0.494825 0.841941 O\n0.836816 0.163184 0.050376 O\n0.494825 0.989649 0.158059 O\n0.010351 0.505175 0.158059 O\n0.836816 0.163184 0.449624 O\n0.326369 0.163184 0.050376 O\n0.989649 0.494825 0.658059 O\n0.505175 0.010351 0.658059 O\n0.010351 0.505175 0.341941 O\n0.673631 0.836816 0.550376 O\n0.666667 0.333333 0.750000 O\n0.494825 0.505175 0.341941 O\n0.673631 0.836816 0.949624 O\n0.505175 0.010351 0.841941 O\n0.989649 0.494825 0.841941 O\n0.505175 0.494825 0.658059 O\n0.163184 0.836816 0.550376 O\n0.163184 0.326369 0.949624 O\n0.494825 0.505175 0.158059 O\n0.326369 0.163184 0.449624 O\n0.333333 0.666667 0.250000 O\n0.494825 0.989649 0.341941 O\n",
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{
"id": "mp-1094004",
"created_at": "2022-09-04T14:47:23.618141Z",
"structure_string": "Zn4 Ga4 S10\n1.0\n1.871627 -3.241753 0.000000\n1.871627 3.241753 0.000000\n0.000000 0.000000 30.386814\nZn Ga S\n4 4 10\ndirect\n0.666667 0.333333 0.432520 Zn\n0.333333 0.666667 0.932520 Zn\n0.333333 0.666667 0.190759 Zn\n0.666667 0.333333 0.690759 Zn\n0.000000 0.000000 0.309854 Ga\n0.000000 0.000000 0.809854 Ga\n0.666667 0.333333 0.083961 Ga\n0.333333 0.666667 0.583961 Ga\n0.333333 0.666667 0.456921 S\n0.666667 0.333333 0.956921 S\n0.666667 0.333333 0.349133 S\n0.333333 0.666667 0.849133 S\n0.333333 0.666667 0.264304 S\n0.666667 0.333333 0.764304 S\n0.666667 0.333333 0.159604 S\n0.333333 0.666667 0.659604 S\n0.333333 0.666667 0.054944 S\n0.666667 0.333333 0.554944 S\n",
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