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{
"id": "mp-1201060",
"created_at": "2022-09-04T14:42:42.116030Z",
"structure_string": "Na4 Sr4 P4 H72 S4 O48\n1.0\n10.994829 0.000000 0.000000\n0.000000 10.994829 0.000000\n0.000000 0.000000 10.994829\nNa Sr P H S O\n4 4 4 72 4 48\ndirect\n0.434470 0.934470 0.565530 Na\n0.934470 0.565530 0.434470 Na\n0.565530 0.434470 0.934470 Na\n0.065530 0.065530 0.065530 Na\n0.188566 0.811434 0.311434 Sr\n0.688566 0.688566 0.688566 Sr\n0.311434 0.188566 0.811434 Sr\n0.811434 0.311434 0.188566 Sr\n0.691918 0.808082 0.191918 P\n0.808082 0.191918 0.691918 P\n0.308082 0.308082 0.308082 P\n0.191918 0.691918 0.808082 P\n0.268159 0.826154 0.022002 H\n0.977998 0.768159 0.673846 H\n0.326154 0.477998 0.731841 H\n0.768159 0.673846 0.977998 H\n0.477998 0.731841 0.326154 H\n0.826154 0.022002 0.268159 H\n0.731841 0.326154 0.477998 H\n0.022002 0.268159 0.826154 H\n0.673846 0.977998 0.768159 H\n0.231841 0.173846 0.522002 H\n0.522002 0.231841 0.173846 H\n0.173846 0.522002 0.231841 H\n0.389581 0.846232 0.099764 H\n0.900236 0.889581 0.653768 H\n0.346232 0.400236 0.610419 H\n0.889581 0.653768 0.900236 H\n0.400236 0.610419 0.346232 H\n0.846232 0.099764 0.389581 H\n0.610419 0.346232 0.400236 H\n0.099764 0.389581 0.846232 H\n0.653768 0.900236 0.889581 H\n0.110419 0.153768 0.599764 H\n0.599764 0.110419 0.153768 H\n0.153768 0.599764 0.110419 H\n0.400429 0.682853 0.670358 H\n0.329642 0.900429 0.817147 H\n0.182853 0.829642 0.599571 H\n0.900429 0.817147 0.329642 H\n0.829642 0.599571 0.182853 H\n0.682853 0.670358 0.400429 H\n0.599571 0.182853 0.829642 H\n0.670358 0.400429 0.682853 H\n0.817147 0.329642 0.900429 H\n0.099571 0.317147 0.170358 H\n0.170358 0.099571 0.317147 H\n0.317147 0.170358 0.099571 H\n0.435219 0.693753 0.528613 H\n0.471387 0.935219 0.806247 H\n0.193753 0.971387 0.564781 H\n0.935219 0.806247 0.471387 H\n0.971387 0.564781 0.193753 H\n0.693753 0.528613 0.435219 H\n0.564781 0.193753 0.971387 H\n0.528613 0.435219 0.693753 H\n0.806247 0.471387 0.935219 H\n0.064781 0.306247 0.028613 H\n0.028613 0.064781 0.306247 H\n0.306247 0.028613 0.064781 H\n0.043623 0.791966 0.041041 H\n0.958959 0.543623 0.708034 H\n0.291966 0.458959 0.956377 H\n0.543623 0.708034 0.958959 H\n0.458959 0.956377 0.291966 H\n0.791966 0.041041 0.043623 H\n0.956377 0.291966 0.458959 H\n0.041041 0.043623 0.791966 H\n0.708034 0.958959 0.543623 H\n0.456377 0.208034 0.541041 H\n0.541041 0.456377 0.208034 H\n0.208034 0.541041 0.456377 H\n0.945635 0.848330 0.131807 H\n0.868193 0.445635 0.651670 H\n0.348330 0.368193 0.054365 H\n0.445635 0.651670 0.868193 H\n0.368193 0.054365 0.348330 H\n0.848330 0.131807 0.945635 H\n0.054365 0.348330 0.368193 H\n0.131807 0.945635 0.848330 H\n0.651670 0.868193 0.445635 H\n0.554365 0.151670 0.631807 H\n0.631807 0.554365 0.151670 H\n0.151670 0.631807 0.554365 H\n0.583713 0.916287 0.083713 S\n0.916287 0.083713 0.583713 S\n0.416287 0.416287 0.416287 S\n0.083713 0.583713 0.916287 S\n0.300070 0.852715 0.103365 O\n0.896635 0.800070 0.647285 O\n0.352715 0.396635 0.699930 O\n0.800070 0.647285 0.896635 O\n0.396635 0.699930 0.352715 O\n0.852715 0.103365 0.300070 O\n0.699930 0.352715 0.396635 O\n0.103365 0.300070 0.852715 O\n0.647285 0.896635 0.800070 O\n0.199930 0.147285 0.603365 O\n0.603365 0.199930 0.147285 O\n0.147285 0.603365 0.199930 O\n0.462255 0.714917 0.611449 O\n0.388551 0.962255 0.785083 O\n0.214917 0.888551 0.537745 O\n0.962255 0.785083 0.388551 O\n0.888551 0.537745 0.214917 O\n0.714917 0.611449 0.462255 O\n0.537745 0.214917 0.888551 O\n0.611449 0.462255 0.714917 O\n0.785083 0.388551 0.962255 O\n0.037745 0.285083 0.111449 O\n0.111449 0.037745 0.285083 O\n0.285083 0.111449 0.037745 O\n0.033112 0.850287 0.107410 O\n0.892590 0.533112 0.649713 O\n0.350287 0.392590 0.966888 O\n0.533112 0.649713 0.892590 O\n0.392590 0.966888 0.350287 O\n0.850287 0.107410 0.033112 O\n0.966888 0.350287 0.392590 O\n0.107410 0.033112 0.850287 O\n0.649713 0.892590 0.533112 O\n0.466888 0.149713 0.607410 O\n0.607410 0.466888 0.149713 O\n0.149713 0.607410 0.466888 O\n0.215585 0.814017 0.875301 O\n0.124699 0.715585 0.685983 O\n0.314017 0.624699 0.784415 O\n0.715585 0.685983 0.124699 O\n0.624699 0.784415 0.314017 O\n0.814017 0.875301 0.215585 O\n0.784415 0.314017 0.624699 O\n0.875301 0.215585 0.814017 O\n0.685983 0.124699 0.715585 O\n0.284415 0.185983 0.375301 O\n0.375301 0.284415 0.185983 O\n0.185983 0.375301 0.284415 O\n",
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"volume": 1329.1238092566841,
"volume_molar": 5.88541960794937,
"formula_full": "Na4 Sr4 P4 H72 S4 O48",
"formula_reduced": "NaSrPH18SO12",
"formula_anonymous": "ABCDE12F18",
"energy": -742.18092624,
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"updated_at": "2021-11-28T01:35:51.436000Z",
"spacegroup": 198
},
{
"id": "mp-1233946",
"created_at": "2022-09-04T14:42:29.283972Z",
"structure_string": "Mg1 Al4 H12 O12\n1.0\n-4.067081 3.112974 4.721134\n5.111954 -1.745371 5.511292\n3.927188 1.831407 -5.747063\nMg Al H O\n1 4 12 12\ndirect\n0.244168 0.891433 0.626521 Mg\n0.500389 0.857167 0.317707 Al\n0.543390 0.182024 0.696884 Al\n0.975902 0.632397 0.650584 Al\n0.035804 0.300862 0.376701 Al\n0.934539 0.030086 0.519952 H\n0.771143 0.718969 0.033295 H\n0.581921 0.541913 0.803129 H\n0.427109 0.517060 0.140425 H\n0.854233 0.590178 0.204377 H\n0.843075 0.300998 0.569934 H\n0.320519 0.139461 0.220006 H\n0.743217 0.900614 0.813970 H\n0.553040 0.752592 0.998796 H\n0.476384 0.239142 0.005207 H\n0.093701 0.387902 0.108588 H\n0.944082 0.725897 0.002268 H\n0.914585 0.935273 0.578280 O\n0.135153 0.086785 0.437449 O\n0.453549 0.404973 0.676264 O\n0.564924 0.610957 0.348207 O\n0.007029 0.578443 0.403382 O\n0.006355 0.391432 0.639829 O\n0.509140 0.119746 0.393387 O\n0.550760 0.914835 0.636099 O\n0.389689 0.791418 0.961976 O\n0.607587 0.178149 0.021636 O\n0.971482 0.274919 0.052984 O\n0.070816 0.745044 0.981485 O\n",
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"elements": [
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],
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"formula_full": "Mg1 Al4 H12 O12",
"formula_reduced": "MgAl4(HO)12",
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"energy": -173.37813719,
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"updated_at": "2021-11-28T01:35:52.849000Z",
"spacegroup": 1
},
{
"id": "mp-541775",
"created_at": "2022-09-04T14:42:29.299711Z",
"structure_string": "Tl2 Mo6 O18\n1.0\n3.925528 7.705805 0.000000\n-3.925528 7.705805 0.000000\n0.000000 0.318526 6.571002\nTl Mo O\n2 6 18\ndirect\n0.698498 0.698498 0.177052 Tl\n0.301502 0.301502 0.822948 Tl\n0.882967 0.882967 0.638042 Mo\n0.117033 0.117033 0.361958 Mo\n0.684407 0.204099 0.268378 Mo\n0.795901 0.315593 0.731622 Mo\n0.315593 0.795901 0.731622 Mo\n0.204099 0.684407 0.268378 Mo\n0.748321 0.251679 0.000000 O\n0.251679 0.748321 0.000000 O\n0.785332 0.785332 0.516249 O\n0.214668 0.214668 0.483751 O\n0.852242 0.852242 0.894492 O\n0.147758 0.147758 0.105508 O\n0.463320 0.463320 0.295915 O\n0.536680 0.536680 0.704085 O\n0.964638 0.964638 0.306655 O\n0.035362 0.035362 0.693345 O\n0.576145 0.097056 0.211104 O\n0.902944 0.423855 0.788896 O\n0.423855 0.902944 0.788896 O\n0.097056 0.576145 0.211104 O\n0.684747 0.156989 0.586527 O\n0.843011 0.315253 0.413473 O\n0.315253 0.843011 0.413473 O\n0.156989 0.684747 0.586527 O\n",
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"elements": [
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],
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"formula_full": "Tl2 Mo6 O18",
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"spacegroup": 12
},
{
"id": "mp-1235259",
"created_at": "2022-09-04T14:42:29.368638Z",
"structure_string": "Li1 Tb4 Al2 Fe2 O12\n1.0\n5.275073 -0.075512 0.022152\n-0.090839 5.792089 0.047145\n0.030859 0.055386 7.592208\nLi Tb Al Fe O\n1 4 2 2 12\ndirect\n0.890937 0.247349 0.850352 Li\n0.540964 0.582049 0.244971 Tb\n0.998803 0.081965 0.239942 Tb\n0.461516 0.431766 0.752189 Tb\n0.045215 0.890942 0.732214 Tb\n0.009759 0.491966 0.493274 Al\n0.505937 0.004524 0.995388 Al\n0.010713 0.545910 0.025050 Fe\n0.521604 0.011670 0.493352 Fe\n0.404958 0.967960 0.241089 O\n0.132248 0.466025 0.264975 O\n0.637530 0.050853 0.749789 O\n0.898712 0.523028 0.731561 O\n0.801971 0.838771 0.047902 O\n0.718538 0.310458 0.433210 O\n0.201308 0.199597 0.555992 O\n0.335020 0.717716 0.936793 O\n0.210168 0.173908 0.937374 O\n0.309763 0.688909 0.549612 O\n0.825641 0.799686 0.438519 O\n0.688695 0.308283 0.045382 O\n",
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"formula_full": "Li1 Tb4 Al2 Fe2 O12",
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{
"id": "mp-1229191",
"created_at": "2022-09-04T14:42:29.370624Z",
"structure_string": "Ba4 Ti10 Bi8 O36\n1.0\n25.229685 2.793713 0.000000\n-25.229685 2.793713 0.000000\n0.000000 0.165208 5.578803\nBa Ti Bi O\n4 10 8 36\ndirect\n0.639091 0.888068 0.511456 Ba\n0.888068 0.639091 0.011456 Ba\n0.457158 0.039072 0.503212 Ba\n0.039072 0.457158 0.003212 Ba\n0.912965 0.580028 0.518528 Ti\n0.097629 0.429153 0.499458 Ti\n0.429153 0.097629 0.999458 Ti\n0.580028 0.912965 0.018528 Ti\n0.856965 0.700447 0.512384 Ti\n0.178088 0.334838 0.517019 Ti\n0.334838 0.178088 0.017019 Ti\n0.700447 0.856965 0.012384 Ti\n0.001304 0.500267 0.505546 Ti\n0.500267 0.001304 0.005546 Ti\n0.705288 0.754865 0.471882 Bi\n0.254764 0.205604 0.518266 Bi\n0.205604 0.254764 0.018266 Bi\n0.754865 0.705288 0.971882 Bi\n0.420360 0.189588 0.536489 Bi\n0.189588 0.420360 0.036489 Bi\n0.589532 0.000589 0.558861 Bi\n0.000589 0.589532 0.058861 Bi\n0.145590 0.806527 0.227696 O\n0.323183 0.663578 0.724518 O\n0.663578 0.323183 0.224518 O\n0.806527 0.145590 0.727696 O\n0.221283 0.720428 0.225649 O\n0.227913 0.726175 0.728385 O\n0.726175 0.227913 0.228385 O\n0.720428 0.221283 0.725649 O\n0.494809 0.493804 0.249733 O\n0.995680 0.997902 0.756878 O\n0.997902 0.995680 0.256878 O\n0.493804 0.494809 0.749733 O\n0.822298 0.735741 0.547326 O\n0.223784 0.311283 0.481360 O\n0.311283 0.223784 0.981360 O\n0.735741 0.822298 0.047326 O\n0.833826 0.575453 0.504008 O\n0.132844 0.390780 0.468792 O\n0.390780 0.132844 0.968792 O\n0.575453 0.833826 0.004008 O\n0.418854 0.592426 0.250829 O\n0.107999 0.934281 0.735422 O\n0.934281 0.107999 0.235422 O\n0.592426 0.418854 0.750829 O\n0.075766 0.907189 0.242993 O\n0.396917 0.567301 0.770481 O\n0.567301 0.396917 0.270481 O\n0.907189 0.075766 0.742993 O\n0.959098 0.539573 0.457575 O\n0.985455 0.405798 0.496989 O\n0.405798 0.985455 0.996989 O\n0.539573 0.959098 0.957575 O\n0.310535 0.653322 0.234539 O\n0.144005 0.806937 0.743724 O\n0.806937 0.144005 0.243724 O\n0.653322 0.310535 0.734539 O\n",
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"formula_full": "Ba4 Ti10 Bi8 O36",
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{
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"structure_string": "Ca4 Al4 H20\n1.0\n4.417463 0.000000 0.000000\n0.000000 4.941085 0.000000\n0.000000 0.000000 12.168541\nCa Al H\n4 4 20\ndirect\n0.718253 0.352450 0.159214 Ca\n0.218253 0.147550 0.840786 Ca\n0.281747 0.852450 0.340786 Ca\n0.781747 0.647550 0.659214 Ca\n0.190852 0.130175 0.587343 Al\n0.309148 0.869825 0.087343 Al\n0.809148 0.630175 0.912657 Al\n0.690852 0.369825 0.412657 Al\n0.964932 0.373650 0.985748 H\n0.357227 0.911872 0.678279 H\n0.011449 0.872989 0.992828 H\n0.683896 0.904139 0.839742 H\n0.385920 0.370105 0.321771 H\n0.816104 0.095861 0.339742 H\n0.511449 0.627011 0.007172 H\n0.316104 0.404139 0.660258 H\n0.857227 0.588128 0.321721 H\n0.535068 0.626350 0.485748 H\n0.988551 0.372989 0.507172 H\n0.035068 0.873650 0.514252 H\n0.614080 0.870105 0.178229 H\n0.885920 0.129895 0.678229 H\n0.114080 0.629895 0.821771 H\n0.142773 0.088128 0.178279 H\n0.464932 0.126350 0.014252 H\n0.642773 0.411872 0.821721 H\n0.488551 0.127011 0.492828 H\n0.183896 0.595861 0.160258 H\n",
"nsites": 28,
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},
{
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