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{
"id": "mp-780453",
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"structure_string": "Tb16 Nb16 O44\n1.0\n5.829757 0.000000 0.000000\n0.000000 10.976346 0.000000\n0.000000 0.000000 16.287142\nTb Nb O\n16 16 44\ndirect\n0.500000 0.076311 0.098722 Tb\n0.000000 0.097178 0.235949 Tb\n0.000000 0.112596 0.921679 Tb\n0.500000 0.185968 0.778063 Tb\n0.500000 0.314032 0.278063 Tb\n0.000000 0.387404 0.421679 Tb\n0.000000 0.402822 0.735949 Tb\n0.500000 0.423689 0.598722 Tb\n0.500000 0.576311 0.401278 Tb\n0.000000 0.597178 0.264051 Tb\n0.000000 0.612596 0.578321 Tb\n0.500000 0.685968 0.721937 Tb\n0.500000 0.814032 0.221937 Tb\n0.000000 0.887404 0.078321 Tb\n0.000000 0.902822 0.764051 Tb\n0.500000 0.923689 0.901278 Tb\n0.000000 0.089994 0.435194 Nb\n0.500000 0.093481 0.431474 Nb\n0.250690 0.139294 0.588637 Nb\n0.749310 0.139294 0.588637 Nb\n0.250690 0.360706 0.088637 Nb\n0.749310 0.360706 0.088637 Nb\n0.500000 0.406519 0.931474 Nb\n0.000000 0.410006 0.935194 Nb\n0.000000 0.589994 0.064806 Nb\n0.500000 0.593481 0.068526 Nb\n0.250690 0.639294 0.911363 Nb\n0.749310 0.639294 0.911363 Nb\n0.250690 0.860706 0.411363 Nb\n0.749310 0.860706 0.411363 Nb\n0.500000 0.906519 0.568526 Nb\n0.000000 0.910006 0.564806 Nb\n0.246938 0.000000 0.000000 O\n0.753062 0.000000 0.000000 O\n0.500000 0.050912 0.661666 O\n0.248582 0.038591 0.828046 O\n0.751418 0.038591 0.828046 O\n0.000000 0.046574 0.659303 O\n0.243670 0.191940 0.359344 O\n0.756330 0.191940 0.359344 O\n0.264012 0.221987 0.176012 O\n0.735988 0.221987 0.176012 O\n0.000000 0.239390 0.522282 O\n0.500000 0.240173 0.521088 O\n0.500000 0.259827 0.021088 O\n0.000000 0.260610 0.022282 O\n0.264012 0.278013 0.676012 O\n0.735988 0.278013 0.676012 O\n0.243670 0.308060 0.859344 O\n0.756330 0.308060 0.859344 O\n0.000000 0.453426 0.159303 O\n0.248582 0.461409 0.328046 O\n0.751418 0.461409 0.328046 O\n0.500000 0.449088 0.161666 O\n0.246938 0.500000 0.500000 O\n0.753062 0.500000 0.500000 O\n0.500000 0.550912 0.838334 O\n0.248582 0.538591 0.671954 O\n0.751418 0.538591 0.671954 O\n0.000000 0.546574 0.840697 O\n0.243670 0.691940 0.140656 O\n0.756330 0.691940 0.140656 O\n0.264012 0.721987 0.323988 O\n0.735988 0.721987 0.323988 O\n0.000000 0.739390 0.977718 O\n0.500000 0.740173 0.978912 O\n0.500000 0.759827 0.478912 O\n0.000000 0.760610 0.477718 O\n0.264012 0.778013 0.823988 O\n0.735988 0.778013 0.823988 O\n0.243670 0.808060 0.640656 O\n0.756330 0.808060 0.640656 O\n0.000000 0.953426 0.340697 O\n0.248582 0.961409 0.171954 O\n0.751418 0.961409 0.171954 O\n0.500000 0.949088 0.338334 O\n",
"nsites": 76,
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"Tb",
"Nb",
"O"
],
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"volume": 1042.2049317351152,
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"formula_full": "Tb16 Nb16 O44",
"formula_reduced": "Tb4Nb4O11",
"formula_anonymous": "A4B4C11",
"energy": -701.8855461999999,
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"updated_at": "2021-11-28T01:36:21.163000Z",
"spacegroup": 55
},
{
"id": "mp-1102316",
"created_at": "2022-09-04T14:43:53.437515Z",
"structure_string": "Tm4 Os8\n1.0\n-2.654905 -4.597482 0.000000\n-2.654905 4.597482 0.000000\n0.000000 0.000000 -8.714768\nTm Os\n4 8\ndirect\n0.666682 0.333318 0.564625 Tm\n0.333318 0.666682 0.435375 Tm\n0.333318 0.666682 0.064625 Tm\n0.666682 0.333318 0.935375 Tm\n0.000000 0.000000 0.500000 Os\n0.000000 0.000000 0.000000 Os\n0.172960 0.345857 0.750000 Os\n0.172887 0.827113 0.750000 Os\n0.654143 0.827040 0.750000 Os\n0.827040 0.654143 0.250000 Os\n0.827113 0.172887 0.250000 Os\n0.345857 0.172960 0.250000 Os\n",
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"elements": [
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"density": 17.152930116426873,
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"formula_full": "Tm4 Os8",
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"spacegroup": 194
},
{
"id": "mp-1193593",
"created_at": "2022-09-04T14:43:53.475955Z",
"structure_string": "Ba4 Hg24\n1.0\n5.640777 0.000000 0.000000\n0.000000 10.505671 0.000000\n0.000000 0.000000 13.982306\nBa Hg\n4 24\ndirect\n0.250000 0.144443 0.818528 Ba\n0.250000 0.355557 0.318528 Ba\n0.750000 0.855557 0.181472 Ba\n0.750000 0.644443 0.681472 Ba\n0.250000 0.887940 0.003843 Hg\n0.250000 0.612060 0.503843 Hg\n0.750000 0.112060 0.996157 Hg\n0.750000 0.387940 0.496157 Hg\n0.250000 0.787610 0.804494 Hg\n0.250000 0.712390 0.304494 Hg\n0.750000 0.212390 0.195506 Hg\n0.750000 0.287610 0.695506 Hg\n0.250000 0.509666 0.852169 Hg\n0.250000 0.990334 0.352169 Hg\n0.750000 0.490334 0.147831 Hg\n0.750000 0.009666 0.647831 Hg\n0.250000 0.401606 0.645140 Hg\n0.250000 0.098394 0.145140 Hg\n0.750000 0.598394 0.354860 Hg\n0.750000 0.901606 0.854860 Hg\n0.250000 0.868797 0.596588 Hg\n0.250000 0.631203 0.096588 Hg\n0.750000 0.131203 0.403412 Hg\n0.750000 0.368797 0.903412 Hg\n0.250000 0.150004 0.541036 Hg\n0.250000 0.349996 0.041036 Hg\n0.750000 0.849996 0.458964 Hg\n0.750000 0.650004 0.958964 Hg\n",
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"elements": [
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"density": 10.748633676352057,
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"volume": 828.5935138019913,
"volume_molar": 17.821095617637834,
"formula_full": "Ba4 Hg24",
"formula_reduced": "BaHg6",
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"energy": -22.75094896,
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"updated_at": "2021-11-28T01:36:20.934000Z",
"spacegroup": 62
},
{
"id": "mp-758222",
"created_at": "2022-09-04T14:43:53.450760Z",
"structure_string": "Li12 Fe12 P12 O48\n1.0\n5.867130 0.000000 0.000000\n0.000000 8.234620 0.000000\n0.000000 0.000000 19.675694\nLi Fe P O\n12 12 12 48\ndirect\n0.603720 0.264097 0.988745 Li\n0.336117 0.753107 0.177072 Li\n0.684882 0.256645 0.157386 Li\n0.184882 0.756645 0.342614 Li\n0.836117 0.253107 0.322928 Li\n0.103720 0.764097 0.511255 Li\n0.603720 0.235903 0.488745 Li\n0.336117 0.746893 0.677072 Li\n0.684882 0.243355 0.657386 Li\n0.184882 0.743355 0.842614 Li\n0.836117 0.246893 0.822928 Li\n0.103720 0.735903 0.011255 Li\n0.789503 0.993742 0.070154 Fe\n0.149592 0.452045 0.099854 Fe\n0.785238 0.550596 0.235062 Fe\n0.285238 0.050596 0.264938 Fe\n0.649592 0.952045 0.400146 Fe\n0.289503 0.493742 0.429846 Fe\n0.789503 0.506258 0.570154 Fe\n0.149592 0.047955 0.599854 Fe\n0.785238 0.949404 0.735062 Fe\n0.285238 0.449404 0.764938 Fe\n0.649592 0.547955 0.900146 Fe\n0.289503 0.006258 0.929846 Fe\n0.661044 0.588371 0.071515 P\n0.286145 0.080476 0.091715 P\n0.774275 0.926144 0.240168 P\n0.274275 0.426144 0.259832 P\n0.786145 0.580476 0.408285 P\n0.161044 0.088371 0.428485 P\n0.661044 0.911629 0.571515 P\n0.286145 0.419524 0.591715 P\n0.774275 0.573856 0.740168 P\n0.274275 0.073856 0.759832 P\n0.786145 0.919524 0.908285 P\n0.161044 0.411629 0.928485 P\n0.645715 0.495576 0.004283 O\n0.245036 0.955656 0.033046 O\n0.517086 0.170993 0.079026 O\n0.088930 0.206774 0.090273 O\n0.801008 0.747160 0.063640 O\n0.418913 0.620226 0.100418 O\n0.795880 0.480302 0.124858 O\n0.294686 0.989019 0.160052 O\n0.796318 0.020988 0.173568 O\n0.143575 0.539740 0.208318 O\n0.509953 0.377887 0.230283 O\n0.126225 0.269620 0.267797 O\n0.626225 0.769620 0.232203 O\n0.009953 0.877887 0.269717 O\n0.643575 0.039740 0.291682 O\n0.296318 0.520988 0.326432 O\n0.794686 0.489019 0.339948 O\n0.295880 0.980302 0.375142 O\n0.918913 0.120226 0.399582 O\n0.301008 0.247160 0.436360 O\n0.588930 0.706774 0.409727 O\n0.017086 0.670993 0.420974 O\n0.745036 0.455656 0.466954 O\n0.145715 0.995576 0.495717 O\n0.645715 0.004424 0.504283 O\n0.245036 0.544344 0.533046 O\n0.517086 0.329007 0.579026 O\n0.088930 0.293226 0.590273 O\n0.801008 0.752840 0.563640 O\n0.418913 0.879774 0.600418 O\n0.795880 0.019698 0.624858 O\n0.294686 0.510981 0.660052 O\n0.796318 0.479012 0.673568 O\n0.143575 0.960260 0.708318 O\n0.509953 0.122113 0.730283 O\n0.126225 0.230380 0.767797 O\n0.626225 0.730380 0.732203 O\n0.009953 0.622113 0.769717 O\n0.643575 0.460260 0.791682 O\n0.296318 0.979012 0.826432 O\n0.794686 0.010981 0.839948 O\n0.295880 0.519698 0.875142 O\n0.918913 0.379774 0.899582 O\n0.301008 0.252840 0.936360 O\n0.588930 0.793226 0.909727 O\n0.017086 0.829007 0.920974 O\n0.745036 0.044344 0.966954 O\n0.145715 0.504424 0.995717 O\n",
"nsites": 84,
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"elements": [
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"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 3.306896826541691,
"density_atomic": 0.08836493299488234,
"volume": 950.6033349775172,
"volume_molar": 6.815079869238144,
"formula_full": "Li12 Fe12 P12 O48",
"formula_reduced": "LiFePO4",
"formula_anonymous": "ABCD4",
"energy": -630.40858416,
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"spacegroup": 33
},
{
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"structure_string": "Tm2 Mg1 Tc1\n1.0\n0.000000 3.517005 3.517005\n3.517005 0.000000 3.517005\n3.517005 3.517005 0.000000\nTm Mg Tc\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Tm\n0.750000 0.750000 0.750000 Tm\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Tc\n",
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"spacegroup": 225
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{
"id": "mp-1074843",
"created_at": "2022-09-04T14:43:53.460770Z",
"structure_string": "Mg14 Si8\n1.0\n5.353634 0.000000 0.000000\n0.350379 6.134210 0.000000\n2.273310 1.145556 13.323044\nMg Si\n14 8\ndirect\n0.008873 0.095457 0.183706 Mg\n0.211561 0.586567 0.246508 Mg\n0.722021 0.737702 0.375505 Mg\n0.578509 0.272167 0.357557 Mg\n0.046589 0.531564 0.997894 Mg\n0.748398 0.919284 0.564225 Mg\n0.234418 0.366382 0.765176 Mg\n0.725010 0.405685 0.599960 Mg\n0.541739 0.312586 0.081480 Mg\n0.481865 0.812811 0.034372 Mg\n0.999506 0.042382 0.950239 Mg\n0.358825 0.847432 0.766447 Mg\n0.246427 0.131562 0.574354 Mg\n0.253506 0.633377 0.537420 Mg\n0.522885 0.150882 0.889615 Si\n0.503930 0.972812 0.222316 Si\n0.736741 0.618252 0.186152 Si\n0.892301 0.684794 0.729783 Si\n0.612445 0.532475 0.884529 Si\n0.171966 0.943328 0.380144 Si\n0.037466 0.322825 0.419254 Si\n0.865091 0.072221 0.749653 Si\n",
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},
{
"id": "mp-774815",
"created_at": "2022-09-04T14:43:53.507306Z",
"structure_string": "Na9 Li7 V16 O48\n1.0\n4.637630 5.207261 0.000000\n-4.637630 5.207261 0.000000\n0.000000 2.608013 22.365797\nNa Li V O\n9 7 16 48\ndirect\n0.522883 0.477117 0.000000 Na\n0.227125 0.023568 0.874758 Na\n0.023599 0.976401 0.500000 Na\n0.726403 0.523603 0.374995 Na\n0.273670 0.226362 0.250046 Na\n0.976432 0.772875 0.125242 Na\n0.773638 0.726330 0.749954 Na\n0.895938 0.104062 0.000000 Na\n0.476397 0.273597 0.625005 Na\n0.100860 0.649140 0.625002 Li\n0.850770 0.399769 0.874723 Li\n0.399142 0.600858 0.500000 Li\n0.350860 0.899140 0.374998 Li\n0.649144 0.850893 0.249997 Li\n0.600231 0.149230 0.125277 Li\n0.149107 0.350856 0.750003 Li\n0.011790 0.567009 0.999646 V\n0.319228 0.510155 0.874643 V\n0.239771 0.431123 0.375258 V\n0.181129 0.739752 0.250281 V\n0.489845 0.680772 0.125357 V\n0.069961 0.260498 0.125484 V\n0.432991 0.988210 0.000354 V\n0.260248 0.818871 0.749719 V\n0.739502 0.930039 0.874516 V\n0.568877 0.760229 0.624742 V\n0.931122 0.489794 0.500256 V\n0.510206 0.068878 0.499744 V\n0.818851 0.010196 0.374755 V\n0.760084 0.318901 0.249826 V\n0.681099 0.239916 0.750174 V\n0.989804 0.181149 0.625245 V\n0.094620 0.470439 0.072081 O\n0.028024 0.405868 0.427957 O\n0.222859 0.594924 0.946889 O\n0.155854 0.528023 0.302967 O\n0.538230 0.395306 0.887336 O\n0.344279 0.722027 0.822023 O\n0.074646 0.640344 0.525048 O\n0.277973 0.655721 0.177977 O\n0.604694 0.461770 0.112664 O\n0.038020 0.895480 0.387347 O\n0.390350 0.574632 0.400045 O\n0.109688 0.675329 0.724946 O\n0.405076 0.777141 0.053111 O\n0.857480 0.431482 0.973615 O\n0.218287 0.107039 0.986497 O\n0.645378 0.538072 0.262367 O\n0.324671 0.890312 0.275054 O\n0.425368 0.609650 0.599955 O\n0.529561 0.905380 0.927919 O\n0.104520 0.961980 0.612653 O\n0.175310 0.359665 0.849995 O\n0.854719 0.711122 0.862358 O\n0.288878 0.145281 0.137642 O\n0.640335 0.824690 0.150005 O\n0.359656 0.925354 0.474952 O\n0.711959 0.604537 0.487651 O\n0.145571 0.038021 0.762313 O\n0.824645 0.390310 0.775033 O\n0.892961 0.781713 0.013503 O\n0.471977 0.844146 0.697033 O\n0.568518 0.142520 0.026385 O\n0.675315 0.859706 0.349952 O\n0.354518 0.211969 0.362646 O\n0.788031 0.645482 0.637354 O\n0.140294 0.324685 0.650048 O\n0.594132 0.971976 0.572043 O\n0.891454 0.074887 0.897582 O\n0.609690 0.175355 0.224967 O\n0.961979 0.854429 0.237687 O\n0.395463 0.288041 0.512349 O\n0.721974 0.094123 0.447051 O\n0.925113 0.108546 0.102418 O\n0.654993 0.027716 0.802607 O\n0.461928 0.354622 0.737633 O\n0.844115 0.221980 0.322077 O\n0.778020 0.155885 0.677923 O\n0.972284 0.345007 0.197393 O\n0.905877 0.278026 0.552949 O\n",
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