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{
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{
"id": "mp-1221303",
"created_at": "2022-09-04T14:42:29.482788Z",
"structure_string": "Na4 Th2 Mo6 O24\n1.0\n5.864853 3.769610 0.000000\n-5.864853 3.769610 0.000000\n0.000000 3.760820 11.410591\nNa Th Mo O\n4 2 6 24\ndirect\n0.209366 0.460705 0.578206 Na\n0.539295 0.790634 0.921794 Na\n0.460705 0.209366 0.078206 Na\n0.790634 0.539295 0.421794 Na\n0.877330 0.122670 0.250000 Th\n0.122670 0.877330 0.750000 Th\n0.707086 0.958149 0.586476 Mo\n0.041851 0.292914 0.913524 Mo\n0.373663 0.626337 0.250000 Mo\n0.292914 0.041851 0.413524 Mo\n0.626337 0.373663 0.750000 Mo\n0.958149 0.707086 0.086476 Mo\n0.071981 0.502538 0.788253 O\n0.384556 0.811725 0.125471 O\n0.745301 0.144524 0.448098 O\n0.497462 0.928019 0.711747 O\n0.855476 0.254699 0.051902 O\n0.188275 0.615444 0.374529 O\n0.741112 0.646350 0.779247 O\n0.046011 0.971228 0.119451 O\n0.382099 0.301971 0.439872 O\n0.353650 0.258888 0.720753 O\n0.698029 0.617901 0.060128 O\n0.028772 0.953989 0.380549 O\n0.615444 0.188275 0.874529 O\n0.928019 0.497462 0.211747 O\n0.254699 0.855476 0.551902 O\n0.144524 0.745301 0.948098 O\n0.502538 0.071981 0.288253 O\n0.811725 0.384556 0.625471 O\n0.953989 0.028772 0.880549 O\n0.258888 0.353650 0.220753 O\n0.617901 0.698029 0.560128 O\n0.301971 0.382099 0.939872 O\n0.646350 0.741112 0.279247 O\n0.971228 0.046011 0.619451 O\n",
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"updated_at": "2021-11-28T01:35:48.693000Z",
"spacegroup": 15
},
{
"id": "mp-1219591",
"created_at": "2022-09-04T14:42:38.037409Z",
"structure_string": "Rb2 Co2 Ni2 F12\n1.0\n-3.650880 3.687788 5.117757\n3.650880 -3.687788 5.117757\n3.650880 3.687788 -5.117757\nRb Co Ni F\n2 2 2 12\ndirect\n0.370395 0.620395 0.750000 Rb\n0.629605 0.379605 0.250000 Rb\n0.000000 0.000000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.000000 0.500000 Ni\n0.000000 0.500000 0.000000 Ni\n0.319411 0.069411 0.250000 F\n0.919384 0.669384 0.250000 F\n0.331574 0.687351 0.263074 F\n0.924277 0.068500 0.236926 F\n0.331574 0.068500 0.644223 F\n0.924277 0.687351 0.855777 F\n0.680589 0.930589 0.750000 F\n0.080616 0.330616 0.750000 F\n0.668426 0.312649 0.736926 F\n0.075723 0.931500 0.763074 F\n0.668426 0.931500 0.355777 F\n0.075723 0.312649 0.144223 F\n",
"nsites": 18,
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"elements": [
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"density": 3.8207742560768274,
"density_atomic": 0.06530844563923427,
"volume": 275.6151953061709,
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"formula_full": "Rb2 Co2 Ni2 F12",
"formula_reduced": "RbCoNiF6",
"formula_anonymous": "ABCD6",
"energy": -94.92263895,
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"updated_at": "2021-11-28T01:36:01.256000Z",
"spacegroup": 74
},
{
"id": "mp-1197128",
"created_at": "2022-09-04T14:42:37.995031Z",
"structure_string": "Bi16 O24\n1.0\n7.380069 0.000000 0.000000\n0.000000 9.437737 0.000000\n0.000000 2.379468 10.049481\nBi O\n16 24\ndirect\n0.901561 0.715657 0.928118 Bi\n0.401561 0.284343 0.571882 Bi\n0.098439 0.284343 0.071882 Bi\n0.598439 0.715657 0.428118 Bi\n0.404715 0.080431 0.321235 Bi\n0.904715 0.919569 0.178765 Bi\n0.595285 0.919569 0.678765 Bi\n0.095285 0.080431 0.821235 Bi\n0.122581 0.574450 0.336846 Bi\n0.622581 0.425550 0.163154 Bi\n0.877419 0.425550 0.663154 Bi\n0.377419 0.574450 0.836846 Bi\n0.378866 0.787258 0.068324 Bi\n0.878866 0.212742 0.431676 Bi\n0.621134 0.212742 0.931676 Bi\n0.121134 0.787258 0.568324 Bi\n0.366026 0.563839 0.178882 O\n0.866026 0.436161 0.321118 O\n0.633974 0.436161 0.821118 O\n0.133974 0.563839 0.678882 O\n0.346271 0.073724 0.531938 O\n0.846271 0.926276 0.968062 O\n0.653729 0.926276 0.468062 O\n0.153729 0.073724 0.031938 O\n0.949958 0.275223 0.845665 O\n0.449958 0.724777 0.654335 O\n0.050042 0.724777 0.154335 O\n0.550042 0.275223 0.345665 O\n0.197501 0.774195 0.886980 O\n0.697501 0.225805 0.613020 O\n0.802499 0.225805 0.113020 O\n0.302499 0.774195 0.386980 O\n0.936157 0.715850 0.427138 O\n0.436157 0.284150 0.072862 O\n0.063843 0.284150 0.572862 O\n0.563843 0.715850 0.927138 O\n0.861938 0.812302 0.717857 O\n0.361938 0.187698 0.782143 O\n0.138062 0.187698 0.282143 O\n0.638062 0.812302 0.217857 O\n",
"nsites": 40,
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"elements": [
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"chemical_system": "Bi-O",
"density": 8.843310268208988,
"density_atomic": 0.057146293169476184,
"volume": 699.9579112047356,
"volume_molar": 10.538112668376248,
"formula_full": "Bi16 O24",
"formula_reduced": "Bi2O3",
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"energy": -245.73936243,
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"updated_at": "2021-11-28T01:35:51.556000Z",
"spacegroup": 14
},
{
"id": "mp-1227793",
"created_at": "2022-09-04T14:42:38.071013Z",
"structure_string": "Ba1 Sn3 S4\n1.0\n0.000000 4.205071 0.000000\n-0.020103 0.000000 4.448962\n11.745889 0.000000 -0.048710\nBa Sn S\n1 3 4\ndirect\n0.250000 0.418115 0.612648 Ba\n0.250000 0.149518 0.105854 Sn\n0.750000 0.632802 0.358628 Sn\n0.750000 0.870092 0.879987 Sn\n0.250000 0.481912 0.882256 S\n0.250000 0.008870 0.351014 S\n0.750000 0.517470 0.147636 S\n0.750000 0.921220 0.661978 S\n",
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],
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"density": 4.698206015354312,
"density_atomic": 0.03640660680498676,
"volume": 219.74033567182667,
"volume_molar": 16.54134040081737,
"formula_full": "Ba1 Sn3 S4",
"formula_reduced": "BaSn3S4",
"formula_anonymous": "AB3C4",
"energy": -39.0885906,
"energy_per_atom": -4.886073825,
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"spacegroup": 6
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{
"id": "mp-770296",
"created_at": "2022-09-04T14:42:38.200041Z",
"structure_string": "La16 Zn12 O36\n1.0\n5.566091 0.000000 0.000000\n0.000000 5.790285 0.000000\n0.000000 0.000000 28.423171\nLa Zn O\n16 12 36\ndirect\n0.241261 0.020015 0.172267 La\n0.241261 0.020015 0.327733 La\n0.256334 0.483115 0.950507 La\n0.256334 0.483115 0.549493 La\n0.243666 0.983115 0.049493 La\n0.243666 0.983115 0.450507 La\n0.258739 0.520015 0.672267 La\n0.258739 0.520015 0.827733 La\n0.741261 0.479985 0.172267 La\n0.741261 0.479985 0.327733 La\n0.756334 0.016885 0.549493 La\n0.756334 0.016885 0.950507 La\n0.743666 0.516885 0.049493 La\n0.743666 0.516885 0.450507 La\n0.758739 0.979985 0.672267 La\n0.758739 0.979985 0.827733 La\n0.204420 0.557478 0.250000 Zn\n0.251990 0.000966 0.610179 Zn\n0.251990 0.000966 0.889821 Zn\n0.248010 0.500966 0.110179 Zn\n0.248010 0.500966 0.389821 Zn\n0.295580 0.057478 0.750000 Zn\n0.704420 0.942522 0.250000 Zn\n0.751990 0.499034 0.610179 Zn\n0.751990 0.499034 0.889821 Zn\n0.748010 0.999034 0.110179 Zn\n0.748010 0.999034 0.389821 Zn\n0.795580 0.442522 0.750000 Zn\n0.000213 0.249498 0.619995 O\n0.000213 0.249498 0.880005 O\n0.007453 0.744134 0.601361 O\n0.007453 0.744134 0.898639 O\n0.168029 0.387423 0.750000 O\n0.241040 0.079621 0.529117 O\n0.241040 0.079621 0.970883 O\n0.275613 0.415297 0.310560 O\n0.275613 0.415297 0.189440 O\n0.224387 0.915297 0.810560 O\n0.224387 0.915297 0.689440 O\n0.258960 0.579621 0.029117 O\n0.258960 0.579621 0.470883 O\n0.331971 0.887423 0.250000 O\n0.492547 0.244134 0.101361 O\n0.492547 0.244134 0.398639 O\n0.499787 0.749498 0.119995 O\n0.499787 0.749498 0.380005 O\n0.500213 0.250502 0.880005 O\n0.500213 0.250502 0.619995 O\n0.507453 0.755866 0.601361 O\n0.507453 0.755866 0.898639 O\n0.668029 0.112577 0.750000 O\n0.741040 0.420379 0.529117 O\n0.741040 0.420379 0.970883 O\n0.775613 0.084703 0.189440 O\n0.775613 0.084703 0.310560 O\n0.724387 0.584703 0.689440 O\n0.724387 0.584703 0.810560 O\n0.758960 0.920379 0.029117 O\n0.758960 0.920379 0.470883 O\n0.831971 0.612577 0.250000 O\n0.992547 0.255866 0.101361 O\n0.992547 0.255866 0.398639 O\n0.999787 0.750502 0.119995 O\n0.999787 0.750502 0.380005 O\n",
"nsites": 64,
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"elements": [
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],
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"density": 6.495587769380742,
"density_atomic": 0.0698646042581695,
"volume": 916.057575643052,
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"formula_full": "La16 Zn12 O36",
"formula_reduced": "La4Zn3O9",
"formula_anonymous": "A3B4C9",
"energy": -463.97975126,
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{
"id": "mp-777438",
"created_at": "2022-09-04T14:42:38.789036Z",
"structure_string": "Li8 Mn1 Fe7 B8 O24\n1.0\n-5.245274 0.000000 0.000000\n-0.049373 -9.056816 0.000000\n2.487730 4.415872 10.356945\nLi Mn Fe B O\n8 1 7 8 24\ndirect\n0.029792 0.039726 0.415649 Li\n0.294057 0.285527 0.915848 Li\n0.485198 0.506447 0.667096 Li\n0.269272 0.248506 0.168532 Li\n0.524174 0.537489 0.414040 Li\n0.795094 0.781860 0.915373 Li\n0.984316 0.006450 0.666074 Li\n0.765592 0.745915 0.164833 Li\n0.276420 0.939275 0.884595 Mn\n0.012435 0.356851 0.381206 Fe\n0.475729 0.156662 0.631475 Fe\n0.245391 0.567514 0.132513 Fe\n0.524140 0.852751 0.383148 Fe\n0.779870 0.431375 0.880238 Fe\n0.750392 0.068585 0.135160 Fe\n0.975278 0.655014 0.632122 Fe\n0.019017 0.685863 0.375642 B\n0.266317 0.602151 0.875305 B\n0.237604 0.897359 0.128936 B\n0.474788 0.813772 0.625064 B\n0.518841 0.183981 0.376593 B\n0.768862 0.105380 0.877191 B\n0.735208 0.397316 0.126858 B\n0.977234 0.313252 0.624717 B\n0.022811 0.109761 0.862570 O\n0.100659 0.710259 0.844229 O\n0.166997 0.493412 0.916928 O\n0.088445 0.170504 0.614596 O\n0.102650 0.424882 0.594606 O\n0.238476 0.841864 0.663402 O\n0.265128 0.660233 0.347377 O\n0.522010 0.602709 0.862994 O\n0.599563 0.212944 0.847036 O\n0.402566 0.080382 0.416640 O\n0.390892 0.312207 0.361758 O\n0.678978 0.994529 0.918925 O\n0.345067 0.015523 0.099522 O\n0.585964 0.669542 0.612837 O\n0.598982 0.926441 0.596393 O\n0.396054 0.792186 0.166131 O\n0.465977 0.380419 0.115484 O\n0.741488 0.343125 0.663159 O\n0.766988 0.158036 0.348296 O\n0.901082 0.580299 0.414592 O\n0.892158 0.814931 0.363224 O\n0.840425 0.515192 0.097172 O\n0.896930 0.293598 0.165211 O\n0.967889 0.881206 0.116313 O\n",
"nsites": 48,
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"volume": 492.0116589654256,
"volume_molar": 6.172840553856061,
"formula_full": "Li8 Mn1 Fe7 B8 O24",
"formula_reduced": "Li8MnFe7(BO3)8",
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"spacegroup": 1
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{
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"structure_string": "K1 Na2 Ga1 F6\n1.0\n0.000000 4.373142 4.373142\n4.373142 0.000000 4.373142\n4.373142 4.373142 0.000000\nK Na Ga F\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 K\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.000000 0.000000 0.000000 Ga\n0.218909 0.218909 0.781091 F\n0.218909 0.781091 0.781091 F\n0.781091 0.781091 0.218909 F\n0.218909 0.781091 0.218909 F\n0.781091 0.218909 0.781091 F\n0.781091 0.218909 0.218909 F\n",
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],
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"volume": 167.26717966897672,
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"formula_full": "K1 Na2 Ga1 F6",
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{
"id": "mp-675172",
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"structure_string": "Ta1 Al1 O4\n1.0\n3.224356 -3.279989 0.000000\n3.224356 3.279989 0.000000\n0.000000 0.000000 3.013948\nTa Al O\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Ta\n0.500000 0.500000 0.500000 Al\n0.691802 0.691802 0.000000 O\n0.798437 0.201563 0.500000 O\n0.201563 0.798437 0.500000 O\n0.308198 0.308198 0.000000 O\n",
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{
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"structure_string": "In4 Ag2 S6 Br2\n1.0\n6.727756 -3.962407 0.000000\n6.727756 3.962407 0.000000\n4.394041 0.000000 6.454129\nIn Ag S Br\n4 2 6 2\ndirect\n0.000000 0.000000 0.000000 In\n0.000000 0.500000 0.000000 In\n0.500000 0.000000 0.000000 In\n0.000000 0.000000 0.500000 In\n0.580533 0.580533 0.580533 Ag\n0.419467 0.419467 0.419467 Ag\n0.241074 0.792182 0.241074 S\n0.792182 0.241074 0.241074 S\n0.241074 0.241074 0.792182 S\n0.758926 0.207818 0.758926 S\n0.207818 0.758926 0.758926 S\n0.758926 0.758926 0.207818 S\n0.261673 0.261673 0.261673 Br\n0.738327 0.738327 0.738327 Br\n",
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