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{
"id": "mp-11754",
"created_at": "2022-09-04T14:48:06.996813Z",
"structure_string": "Sc6 Te2 Os1\n1.0\n3.871662 -6.705916 0.000000\n3.871662 6.705916 0.000000\n0.000000 0.000000 3.884439\nSc Te Os\n6 2 1\ndirect\n0.239140 0.000000 0.000000 Sc\n0.760860 0.760860 0.000000 Sc\n0.000000 0.239140 0.000000 Sc\n0.616652 0.000000 0.500000 Sc\n0.383348 0.383348 0.500000 Sc\n0.000000 0.616652 0.500000 Sc\n0.333333 0.666667 0.000000 Te\n0.666667 0.333333 0.000000 Te\n0.000000 0.000000 0.500000 Os\n",
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{
"id": "mp-554868",
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"structure_string": "Al1 Mo4 S8\n1.0\n5.961638 -3.489812 0.000000\n5.961638 3.489812 0.000000\n3.918778 0.000000 5.688857\nAl Mo S\n1 4 8\ndirect\n0.997573 0.997573 0.997573 Al\n0.186815 0.600700 0.600700 Mo\n0.595142 0.595142 0.595142 Mo\n0.600700 0.186815 0.600700 Mo\n0.600700 0.600700 0.186815 Mo\n0.364834 0.364834 0.364834 S\n0.359780 0.898895 0.359780 S\n0.359780 0.359780 0.898895 S\n0.860014 0.860014 0.400124 S\n0.861627 0.861627 0.861627 S\n0.400124 0.860014 0.860014 S\n0.860014 0.400124 0.860014 S\n0.898895 0.359780 0.359780 S\n",
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"Mo",
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],
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"density_atomic": 0.05491875792454618,
"volume": 236.71329234832518,
"volume_molar": 10.965544356035732,
"formula_full": "Al1 Mo4 S8",
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"formula_anonymous": "AB4C8",
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"updated_at": "2021-11-28T01:38:31.458000Z",
"spacegroup": 160
},
{
"id": "mp-1218681",
"created_at": "2022-09-04T14:48:06.915948Z",
"structure_string": "Sr12 Mn6 Cu3 O27\n1.0\n-7.943848 0.000000 0.000000\n0.029716 9.705644 0.000000\n-0.003138 -4.793419 -8.443021\nSr Mn Cu O\n12 6 3 27\ndirect\n0.499601 0.640610 0.639504 Sr\n0.503638 0.344984 0.993154 Sr\n0.495692 0.994059 0.359640 Sr\n0.241904 0.657698 0.968666 Sr\n0.250769 0.016002 0.684126 Sr\n0.250531 0.305001 0.330798 Sr\n0.750772 0.334219 0.303546 Sr\n0.753785 0.675583 0.014096 Sr\n0.753927 0.972608 0.666487 Sr\n0.999760 0.671996 0.672924 Sr\n0.998148 0.320161 0.993628 Sr\n0.003534 0.992662 0.326492 Sr\n0.163977 0.005212 0.001849 Mn\n0.836131 0.003070 0.001030 Mn\n0.074114 0.336161 0.666554 Mn\n0.925538 0.671036 0.340322 Mn\n0.407590 0.338062 0.668501 Mn\n0.593344 0.670098 0.338456 Mn\n0.741515 0.271671 0.606544 Cu\n0.257878 0.606819 0.272002 Cu\n0.499647 0.936658 0.999754 Cu\n0.999055 0.148320 0.157707 O\n0.998545 0.848595 0.003667 O\n0.002211 0.994511 0.847369 O\n0.275921 0.179365 0.008513 O\n0.308698 0.993929 0.154496 O\n0.308474 0.848015 0.841629 O\n0.693111 0.838744 0.846158 O\n0.725900 0.169477 0.991177 O\n0.687352 0.004530 0.158108 O\n0.242151 0.167075 0.513568 O\n0.242135 0.477081 0.641305 O\n0.242496 0.339870 0.820278 O\n0.757953 0.825969 0.342002 O\n0.758535 0.645035 0.479579 O\n0.756178 0.519966 0.172036 O\n0.067301 0.506992 0.324876 O\n0.070159 0.682361 0.191383 O\n0.036338 0.830393 0.512718 O\n0.965787 0.509378 0.826161 O\n0.930873 0.187476 0.677530 O\n0.931398 0.320887 0.503179 O\n0.451247 0.500580 0.319638 O\n0.446813 0.683254 0.189313 O\n0.478877 0.829851 0.515908 O\n0.521003 0.514423 0.828749 O\n0.550432 0.187359 0.682172 O\n0.549261 0.319197 0.499708 O\n",
"nsites": 48,
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"elements": [
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"Cu",
"O"
],
"chemical_system": "Cu-Mn-O-Sr",
"density": 5.111242552329925,
"density_atomic": 0.07373744491955987,
"volume": 650.9582757086738,
"volume_molar": 8.167004927509423,
"formula_full": "Sr12 Mn6 Cu3 O27",
"formula_reduced": "Sr4Mn2CuO9",
"formula_anonymous": "AB2C4D9",
"energy": -340.98634357000003,
"energy_per_atom": -7.103882157708334,
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"updated_at": "2021-11-28T01:38:24.328000Z",
"spacegroup": 1
},
{
"id": "mp-1078002",
"created_at": "2022-09-04T14:48:06.921142Z",
"structure_string": "Mn1 Ga2 Se4\n1.0\n-2.781756 2.781756 5.854635\n2.781756 -2.781756 5.854635\n2.781756 2.781756 -5.854635\nMn Ga Se\n1 2 4\ndirect\n0.000000 0.000000 0.000000 Mn\n0.750000 0.250000 0.500000 Ga\n0.250000 0.750000 0.500000 Ga\n0.857576 0.388692 0.000000 Se\n0.388692 0.857576 0.000000 Se\n0.142424 0.142424 0.531116 Se\n0.611308 0.611308 0.468884 Se\n",
"nsites": 7,
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"elements": [
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"Ga",
"Se"
],
"chemical_system": "Ga-Mn-Se",
"density": 4.675328555199474,
"density_atomic": 0.038627816272108505,
"volume": 181.21656038460557,
"volume_molar": 15.590166209701923,
"formula_full": "Mn1 Ga2 Se4",
"formula_reduced": "Mn(GaSe2)2",
"formula_anonymous": "AB2C4",
"energy": -34.935777179999995,
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"updated_at": "2021-11-28T01:38:23.505000Z",
"spacegroup": 121
},
{
"id": "mp-1356595",
"created_at": "2022-09-04T14:48:06.922410Z",
"structure_string": "Li2 Fe1 P8 O24\n1.0\n7.256572 0.000000 0.000000\n-2.485555 6.861174 0.000000\n-1.356532 -4.118500 8.758653\nLi Fe P O\n2 1 8 24\ndirect\n0.006742 0.497565 0.505322 Li\n0.195704 0.445520 0.752049 Li\n0.803295 0.558383 0.246762 Fe\n0.997778 0.195603 0.296496 P\n0.269231 0.235639 0.472492 P\n0.503234 0.196311 0.811000 P\n0.007834 0.813780 0.689878 P\n0.294044 0.746525 0.981419 P\n0.708966 0.241303 0.027826 P\n0.726462 0.773682 0.520711 P\n0.492800 0.794065 0.202828 P\n0.893616 0.217346 0.915423 O\n0.451594 0.733263 0.061260 O\n0.859698 0.688043 0.413464 O\n0.954517 0.383351 0.311403 O\n0.794091 0.009346 0.436086 O\n0.213978 0.000779 0.554577 O\n0.310804 0.231453 0.808181 O\n0.486787 0.664684 0.591771 O\n0.035453 0.149953 0.148023 O\n0.552104 0.265558 0.946679 O\n0.203781 0.211356 0.331049 O\n0.512477 0.344032 0.403904 O\n0.690582 0.760352 0.194509 O\n0.546627 0.034225 0.167753 O\n0.692592 0.307166 0.657313 O\n0.965989 0.848133 0.844746 O\n0.100021 0.764695 0.092530 O\n0.295743 0.687916 0.349150 O\n0.039178 0.621338 0.684425 O\n0.257448 0.580256 0.908643 O\n0.746292 0.414406 0.096572 O\n0.453485 0.960331 0.847068 O\n0.805882 0.803728 0.654133 O\n0.129039 0.309628 0.578610 O\n",
"nsites": 35,
"nelements": 4,
"elements": [
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"P",
"O"
],
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"volume": 436.08109821880174,
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"formula_full": "Li2 Fe1 P8 O24",
"formula_reduced": "Li2Fe(PO3)8",
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"energy": -133.86533366,
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"updated_at": "2021-11-28T01:38:28.170000Z",
"spacegroup": 1
},
{
"id": "mp-2572",
"created_at": "2022-09-04T14:48:06.953034Z",
"structure_string": "Sr4 Mg8\n1.0\n3.238183 -5.608698 0.000000\n3.238183 5.608698 0.000000\n0.000000 0.000000 10.364790\nSr Mg\n4 8\ndirect\n0.333333 0.666667 0.939493 Sr\n0.333333 0.666667 0.560507 Sr\n0.666667 0.333333 0.060507 Sr\n0.666667 0.333333 0.439493 Sr\n0.834107 0.165893 0.750000 Mg\n0.668214 0.834107 0.250000 Mg\n0.331786 0.165893 0.750000 Mg\n0.834107 0.668214 0.750000 Mg\n0.165893 0.331786 0.250000 Mg\n0.165893 0.834107 0.250000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n",
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"elements": [
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],
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"density": 2.403410188410505,
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"volume": 376.4904353551492,
"volume_molar": 18.893986637519905,
"formula_full": "Sr4 Mg8",
"formula_reduced": "SrMg2",
"formula_anonymous": "AB2",
"energy": -20.52155117,
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"updated_at": "2021-11-28T01:38:27.452000Z",
"spacegroup": 194
},
{
"id": "mp-1211883",
"created_at": "2022-09-04T14:48:06.959372Z",
"structure_string": "K5 In4 Ge6 As14\n1.0\n2.022898 20.339627 0.000000\n-2.022898 20.339627 0.000000\n0.000000 1.925686 10.367792\nK In Ge As\n5 4 6 14\ndirect\n0.819704 0.819704 0.544808 K\n0.180296 0.180296 0.455192 K\n0.000000 0.000000 0.000000 K\n0.587659 0.587659 0.175185 K\n0.412341 0.412341 0.824815 K\n0.427369 0.427369 0.230591 In\n0.572631 0.572631 0.769409 In\n0.851329 0.851329 0.129801 In\n0.148671 0.148671 0.870199 In\n0.274085 0.274085 0.163206 Ge\n0.725915 0.725915 0.836794 Ge\n0.980204 0.980204 0.421179 Ge\n0.019796 0.019796 0.578821 Ge\n0.702411 0.702411 0.073702 Ge\n0.297589 0.297589 0.926298 Ge\n0.164966 0.164966 0.113842 As\n0.835034 0.835034 0.886158 As\n0.491703 0.491703 0.277905 As\n0.508297 0.508297 0.722095 As\n0.321746 0.321746 0.273806 As\n0.678254 0.678254 0.726194 As\n0.738325 0.738325 0.239681 As\n0.261675 0.261675 0.760319 As\n0.921605 0.921605 0.554297 As\n0.078395 0.078395 0.445703 As\n0.606356 0.606356 0.525818 As\n0.393644 0.393644 0.474182 As\n0.918022 0.918022 0.078767 As\n0.081978 0.081978 0.921233 As\n",
"nsites": 29,
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],
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"volume": 853.1654124781338,
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"formula_full": "K5 In4 Ge6 As14",
"formula_reduced": "K5In4(Ge3As7)2",
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"energy": -114.16313079,
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{
"id": "mp-8870",
"created_at": "2022-09-04T14:48:06.963030Z",
"structure_string": "Li4 Mg4 As4 O16\n1.0\n4.946573 0.000000 0.000000\n0.000000 6.050768 0.000000\n0.000000 0.000000 10.579278\nLi Mg As O\n4 4 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.006124 0.750000 0.274777 Mg\n0.993876 0.250000 0.725223 Mg\n0.493876 0.750000 0.774777 Mg\n0.506124 0.250000 0.225223 Mg\n0.065110 0.250000 0.405710 As\n0.434890 0.250000 0.905710 As\n0.934890 0.750000 0.594290 As\n0.565110 0.750000 0.094290 As\n0.778290 0.530967 0.671087 O\n0.221710 0.469033 0.328913 O\n0.721710 0.530967 0.171087 O\n0.778290 0.969033 0.671087 O\n0.278290 0.030967 0.828913 O\n0.780106 0.250000 0.901882 O\n0.278290 0.469033 0.828913 O\n0.221710 0.030967 0.328913 O\n0.219894 0.750000 0.098118 O\n0.719894 0.250000 0.401882 O\n0.796474 0.750000 0.444968 O\n0.280106 0.750000 0.598118 O\n0.703526 0.750000 0.944968 O\n0.296474 0.250000 0.055032 O\n0.203526 0.250000 0.555032 O\n0.721710 0.969033 0.171087 O\n",
"nsites": 28,
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"elements": [
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"As",
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],
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"density": 3.569512306848153,
"density_atomic": 0.0884274451807675,
"volume": 316.64377437074086,
"volume_molar": 6.810262071565292,
"formula_full": "Li4 Mg4 As4 O16",
"formula_reduced": "LiMgAsO4",
"formula_anonymous": "ABCD4",
"energy": -178.60804745,
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"spacegroup": 62
},
{
"id": "mp-754393",
"created_at": "2022-09-04T14:48:06.963961Z",
"structure_string": "Li5 Mn7 O12\n1.0\n4.549138 2.612427 0.000000\n-4.549138 2.612427 0.000000\n0.000000 1.762800 9.816273\nLi Mn O\n5 7 12\ndirect\n0.841886 0.664100 0.753009 Li\n0.667934 0.843693 0.245180 Li\n0.335900 0.158114 0.246991 Li\n0.156307 0.332066 0.754820 Li\n0.084544 0.915456 0.000000 Li\n0.921298 0.078702 0.500000 Mn\n0.001735 0.508814 0.244172 Mn\n0.750712 0.249288 0.000000 Mn\n0.491186 0.998265 0.755828 Mn\n0.578587 0.421413 0.500000 Mn\n0.422413 0.577587 0.000000 Mn\n0.250060 0.749940 0.500000 Mn\n0.017781 0.224805 0.119334 O\n0.775195 0.982219 0.880666 O\n0.889661 0.391648 0.617545 O\n0.608352 0.110339 0.382455 O\n0.706051 0.517750 0.115361 O\n0.482250 0.293949 0.884639 O\n0.548815 0.724466 0.625063 O\n0.275534 0.451185 0.374937 O\n0.387592 0.872350 0.118574 O\n0.127650 0.612408 0.881426 O\n0.218382 0.039825 0.630627 O\n0.960175 0.781618 0.369373 O\n",
"nsites": 24,
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"elements": [
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],
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"density": 4.350389072325928,
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"volume": 233.31888851621537,
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"formula_full": "Li5 Mn7 O12",
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{
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"structure_string": "Tl12 Cr8 P12 S48\n1.0\n12.830925 0.000000 0.000000\n0.000000 9.970036 0.000000\n0.000000 8.038732 17.848191\nTl Cr P S\n12 8 12 48\ndirect\n0.920418 0.807217 0.639198 Tl\n0.079582 0.192783 0.360802 Tl\n0.420418 0.192783 0.860802 Tl\n0.579582 0.807217 0.139198 Tl\n0.924881 0.788897 0.952206 Tl\n0.075119 0.211103 0.047794 Tl\n0.424881 0.211103 0.547794 Tl\n0.575119 0.788897 0.452206 Tl\n0.127218 0.301718 0.701660 Tl\n0.872782 0.698282 0.298340 Tl\n0.627218 0.698282 0.798340 Tl\n0.372782 0.301718 0.201660 Tl\n0.278388 0.707041 0.899096 Cr\n0.721612 0.292959 0.100904 Cr\n0.778388 0.292959 0.600904 Cr\n0.221612 0.707041 0.399096 Cr\n0.268156 0.715825 0.711873 Cr\n0.731844 0.284175 0.288127 Cr\n0.768156 0.284175 0.788127 Cr\n0.231844 0.715825 0.211873 Cr\n0.240954 0.720881 0.554045 P\n0.759046 0.279119 0.445955 P\n0.740954 0.279119 0.945955 P\n0.259046 0.720881 0.054045 P\n0.363262 0.962022 0.752912 P\n0.636738 0.037978 0.247088 P\n0.863262 0.037978 0.747088 P\n0.136738 0.962022 0.252912 P\n0.184182 0.456486 0.858056 P\n0.815818 0.543514 0.141944 P\n0.684182 0.543514 0.641944 P\n0.315818 0.456486 0.358056 P\n0.138460 0.600697 0.521080 S\n0.861540 0.399303 0.478920 S\n0.638460 0.399303 0.978920 S\n0.361540 0.600697 0.021080 S\n0.211933 0.872009 0.774406 S\n0.788067 0.127991 0.225594 S\n0.711933 0.127991 0.725594 S\n0.288067 0.872009 0.274406 S\n0.678881 0.762076 0.605148 S\n0.321119 0.237924 0.394852 S\n0.178881 0.237924 0.894852 S\n0.821119 0.762076 0.105148 S\n0.428883 0.867514 0.858181 S\n0.571117 0.132486 0.141819 S\n0.928883 0.132486 0.641819 S\n0.071117 0.867514 0.358181 S\n0.421752 0.871732 0.683627 S\n0.578248 0.128268 0.316373 S\n0.921752 0.128268 0.816373 S\n0.078248 0.871732 0.183627 S\n0.131485 0.542771 0.930283 S\n0.868515 0.457229 0.069717 S\n0.631485 0.457229 0.569717 S\n0.368515 0.542771 0.430283 S\n0.336356 0.547562 0.836226 S\n0.663644 0.452438 0.163774 S\n0.836356 0.452438 0.663774 S\n0.163644 0.547562 0.336226 S\n0.336911 0.590784 0.639435 S\n0.663089 0.409216 0.360565 S\n0.836911 0.409216 0.860565 S\n0.163089 0.590784 0.139435 S\n0.868494 0.816926 0.790691 S\n0.131506 0.183074 0.209309 S\n0.368494 0.183074 0.709309 S\n0.631506 0.816926 0.290691 S\n0.176713 0.856480 0.598177 S\n0.823287 0.143520 0.401823 S\n0.676713 0.143520 0.901823 S\n0.323287 0.856480 0.098177 S\n0.186110 0.844967 0.954396 S\n0.813890 0.155033 0.045604 S\n0.686110 0.155033 0.545604 S\n0.313890 0.844967 0.454396 S\n0.116845 0.562870 0.753567 S\n0.883155 0.437130 0.246433 S\n0.616845 0.437130 0.746433 S\n0.383155 0.562870 0.253567 S\n",
"nsites": 80,
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"elements": [
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],
"chemical_system": "Cr-P-S-Tl",
"density": 3.475931225558532,
"density_atomic": 0.0350381436845927,
"volume": 2283.2259813803535,
"volume_molar": 17.187385308452033,
"formula_full": "Tl12 Cr8 P12 S48",
"formula_reduced": "Tl3Cr2(PS4)3",
"formula_anonymous": "A2B3C3D12",
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"is_magnetic": true,
"total_magnetization": 5.2e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:31.924000Z",
"spacegroup": 14
},
{
"id": "mp-559441",
"created_at": "2022-09-04T14:48:06.979789Z",
"structure_string": "Li4 Ti4 P4 O20\n1.0\n6.985356 0.000000 0.000000\n-3.316858 6.474215 0.000000\n-0.195363 -0.169549 7.970597\nLi Ti P O\n4 4 4 20\ndirect\n0.692939 0.184809 0.566907 Li\n0.307061 0.815191 0.433093 Li\n0.790714 0.706464 0.932557 Li\n0.209286 0.293536 0.067443 Li\n0.751955 0.978957 0.235991 Ti\n0.754246 0.481491 0.262657 Ti\n0.248045 0.021043 0.764009 Ti\n0.245754 0.518509 0.737343 Ti\n0.266487 0.240518 0.407312 P\n0.767595 0.248855 0.906877 P\n0.733513 0.759482 0.592688 P\n0.232405 0.751145 0.093123 P\n0.553818 0.093086 0.818985 O\n0.267393 0.256897 0.832840 O\n0.764522 0.258812 0.330417 O\n0.235478 0.741188 0.669583 O\n0.651821 0.885632 0.479305 O\n0.348179 0.114368 0.520695 O\n0.767791 0.599468 0.486156 O\n0.732607 0.743103 0.167160 O\n0.142871 0.866817 0.977365 O\n0.425629 0.350563 0.266486 O\n0.259962 0.583759 0.988881 O\n0.574371 0.649437 0.733514 O\n0.920241 0.348130 0.760271 O\n0.857129 0.133183 0.022635 O\n0.944579 0.907759 0.686065 O\n0.055421 0.092241 0.313935 O\n0.232209 0.400532 0.513844 O\n0.079759 0.651870 0.239729 O\n0.740038 0.416241 0.011119 O\n0.446182 0.906914 0.181015 O\n",
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"elements": [
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],
"chemical_system": "Li-O-P-Ti",
"density": 3.0547204164324038,
"density_atomic": 0.0887735249781103,
"volume": 360.46783101032133,
"volume_molar": 6.7837125556126505,
"formula_full": "Li4 Ti4 P4 O20",
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"updated_at": "2021-11-28T01:38:24.586000Z",
"spacegroup": 2
},
{
"id": "mp-1254678",
"created_at": "2022-09-04T14:48:06.982296Z",
"structure_string": "Zn6 Si8 Sb4 O28\n1.0\n4.193868 8.410908 0.000000\n-4.193868 8.410908 0.000000\n0.000000 5.912606 8.813067\nZn Si Sb O\n6 8 4 28\ndirect\n0.014622 0.309784 0.108303 Zn\n0.690216 0.985378 0.391697 Zn\n0.309784 0.014622 0.608303 Zn\n0.419500 0.580500 0.750000 Zn\n0.985378 0.690216 0.891697 Zn\n0.580500 0.419500 0.250000 Zn\n0.522497 0.088956 0.712498 Si\n0.088956 0.522497 0.212498 Si\n0.491656 0.266762 0.113362 Si\n0.266762 0.491656 0.613362 Si\n0.911044 0.477503 0.787502 Si\n0.508344 0.733238 0.886638 Si\n0.733238 0.508344 0.386638 Si\n0.477503 0.911044 0.287502 Si\n0.796607 0.203393 0.750000 Sb\n0.203393 0.796607 0.250000 Sb\n0.000000 0.000000 0.000000 Sb\n0.000000 0.000000 0.500000 Sb\n0.797516 0.342496 0.317115 O\n0.936571 0.897983 0.399234 O\n0.493229 0.613412 0.063364 O\n0.897983 0.936571 0.899234 O\n0.270343 0.943089 0.321425 O\n0.069198 0.515266 0.631215 O\n0.613412 0.493229 0.563364 O\n0.056911 0.729657 0.178575 O\n0.930802 0.484734 0.368785 O\n0.633285 0.704398 0.262152 O\n0.063429 0.102017 0.600766 O\n0.729657 0.056911 0.678575 O\n0.484734 0.930802 0.868785 O\n0.342496 0.797516 0.817115 O\n0.704398 0.633285 0.762152 O\n0.943089 0.270343 0.821425 O\n0.923272 0.499779 0.924563 O\n0.366715 0.295602 0.737848 O\n0.500221 0.076728 0.575437 O\n0.295602 0.366715 0.237848 O\n0.515266 0.069198 0.131215 O\n0.102017 0.063429 0.100766 O\n0.499779 0.923272 0.424563 O\n0.506771 0.386588 0.936636 O\n0.076728 0.500221 0.075437 O\n0.386588 0.506771 0.436636 O\n0.657504 0.202484 0.182885 O\n0.202484 0.657504 0.682885 O\n",
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}
]
}