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{
"id": "mp-1222224",
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"structure_string": "Mg1 Ti1 Nb2 Pb4 O12\n1.0\n5.779010 0.000000 0.000000\n0.000000 5.876676 0.000000\n0.000000 0.000000 8.038076\nMg Ti Nb Pb O\n1 1 2 4 12\ndirect\n0.000000 0.491636 0.000000 Mg\n0.500000 0.015222 0.500000 Ti\n0.500000 0.986587 0.000000 Nb\n0.000000 0.513832 0.500000 Nb\n0.000000 0.041622 0.757968 Pb\n0.500000 0.532640 0.768031 Pb\n0.000000 0.041622 0.242032 Pb\n0.500000 0.532640 0.231969 Pb\n0.000000 0.444468 0.740572 O\n0.500000 0.963080 0.745479 O\n0.000000 0.444468 0.259428 O\n0.500000 0.963080 0.254521 O\n0.731567 0.718595 0.000000 O\n0.248286 0.210097 0.000000 O\n0.745604 0.717380 0.500000 O\n0.251818 0.209433 0.500000 O\n0.268433 0.718595 0.000000 O\n0.751714 0.210097 0.000000 O\n0.254396 0.717380 0.500000 O\n0.748182 0.209433 0.500000 O\n",
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{
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"structure_string": "Mg2 Ti2 Ni2 P6 O24\n1.0\n7.337507 -4.310424 0.000000\n7.337507 4.310424 0.000000\n4.805346 0.000000 7.023348\nMg Ti Ni P O\n2 2 2 6 24\ndirect\n0.996342 0.996342 0.996342 Mg\n0.496342 0.496342 0.496342 Mg\n0.143913 0.143913 0.143913 Ti\n0.643913 0.643913 0.643913 Ti\n0.356710 0.356710 0.356710 Ni\n0.856710 0.856710 0.856710 Ni\n0.749268 0.456857 0.045854 P\n0.045854 0.749268 0.456857 P\n0.456857 0.045854 0.749268 P\n0.545854 0.956857 0.249268 P\n0.956857 0.249268 0.545854 P\n0.249268 0.545854 0.956857 P\n0.309309 0.512751 0.113867 O\n0.512751 0.113867 0.309309 O\n0.911058 0.259020 0.054292 O\n0.113867 0.309309 0.512751 O\n0.809309 0.613867 0.012751 O\n0.588537 0.441630 0.240560 O\n0.054292 0.911058 0.259020 O\n0.240560 0.588537 0.441630 O\n0.380173 0.005356 0.184502 O\n0.441630 0.240560 0.588537 O\n0.740560 0.941630 0.088537 O\n0.005356 0.184502 0.380173 O\n0.012751 0.809309 0.613867 O\n0.259020 0.054292 0.911058 O\n0.554292 0.759020 0.411058 O\n0.613867 0.012751 0.809309 O\n0.759020 0.411058 0.554292 O\n0.941630 0.088537 0.740560 O\n0.411058 0.554292 0.759020 O\n0.184502 0.380173 0.005356 O\n0.880173 0.684502 0.505356 O\n0.088537 0.740560 0.941630 O\n0.505356 0.880173 0.684502 O\n0.684502 0.505356 0.880173 O\n",
"nsites": 36,
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"elements": [
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"formula_full": "Mg2 Ti2 Ni2 P6 O24",
"formula_reduced": "MgTiNi(PO4)3",
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"energy": -277.84411336,
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"updated_at": "2021-11-28T01:34:53.875000Z",
"spacegroup": 161
},
{
"id": "mp-1043031",
"created_at": "2022-09-04T14:48:17.835860Z",
"structure_string": "Mg4 Ti4 Ni4 P8 O36\n1.0\n6.308166 0.000000 0.000000\n0.000000 7.333078 0.000000\n0.000000 0.000000 14.225793\nMg Ti Ni P O\n4 4 4 8 36\ndirect\n0.750000 0.888829 0.777946 Mg\n0.750000 0.611171 0.277946 Mg\n0.250000 0.111171 0.222054 Mg\n0.250000 0.388829 0.722054 Mg\n0.750000 0.347287 0.883747 Ti\n0.250000 0.652713 0.116253 Ti\n0.250000 0.847287 0.616253 Ti\n0.750000 0.152713 0.383747 Ti\n0.500000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.000000 0.500000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.250000 0.355390 0.930250 P\n0.750000 0.644610 0.069750 P\n0.750000 0.855390 0.569750 P\n0.250000 0.144610 0.430250 P\n0.750000 0.390732 0.695723 P\n0.250000 0.609268 0.304277 P\n0.250000 0.890732 0.804277 P\n0.750000 0.109268 0.195723 P\n0.038519 0.609448 0.360689 O\n0.538519 0.390552 0.639311 O\n0.961481 0.109448 0.139311 O\n0.461481 0.890552 0.860689 O\n0.961481 0.390552 0.639311 O\n0.461481 0.609448 0.360689 O\n0.038519 0.890552 0.860689 O\n0.538519 0.109448 0.139311 O\n0.250000 0.332506 0.476485 O\n0.750000 0.667494 0.523515 O\n0.750000 0.832506 0.023515 O\n0.250000 0.167494 0.976485 O\n0.750000 0.142850 0.946169 O\n0.250000 0.857150 0.053831 O\n0.250000 0.642850 0.553831 O\n0.750000 0.357150 0.446169 O\n0.750000 0.212644 0.759330 O\n0.250000 0.787356 0.240670 O\n0.250000 0.712644 0.740670 O\n0.750000 0.287356 0.259330 O\n0.438466 0.122062 0.360954 O\n0.938466 0.877938 0.639046 O\n0.561534 0.622062 0.139046 O\n0.061534 0.377938 0.860954 O\n0.561534 0.877938 0.639046 O\n0.061534 0.122062 0.360954 O\n0.438466 0.377938 0.860954 O\n0.938466 0.622062 0.139046 O\n0.750000 0.949951 0.268696 O\n0.250000 0.050049 0.731304 O\n0.250000 0.449952 0.231304 O\n0.750000 0.550049 0.768696 O\n0.750000 0.999860 0.492804 O\n0.250000 0.000140 0.507196 O\n0.250000 0.499860 0.007196 O\n0.750000 0.500140 0.992804 O\n",
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"elements": [
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"density": 3.3995776919056464,
"density_atomic": 0.08509854295654427,
"volume": 658.060620715874,
"volume_molar": 7.076667297435653,
"formula_full": "Mg4 Ti4 Ni4 P8 O36",
"formula_reduced": "MgTiNiP2O9",
"formula_anonymous": "ABCD2E9",
"energy": -437.82959789,
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"updated_at": "2021-11-28T01:39:00.453000Z",
"spacegroup": 62
},
{
"id": "mp-1044375",
"created_at": "2022-09-04T14:40:43.231589Z",
"structure_string": "Mg2 Ti2 P6 W2 O24\n1.0\n8.675542 -0.194116 -0.135373\n4.416531 7.469736 -0.135373\n4.416531 2.454387 7.056293\nMg Ti P W O\n2 2 6 2 24\ndirect\n0.001705 0.001705 0.001705 Mg\n0.501705 0.501705 0.501705 Mg\n0.146537 0.146537 0.146537 Ti\n0.646537 0.646537 0.646537 Ti\n0.042452 0.447313 0.759695 P\n0.447313 0.759695 0.042452 P\n0.759695 0.042452 0.447313 P\n0.259695 0.947313 0.542452 P\n0.542452 0.259695 0.947313 P\n0.947313 0.542452 0.259695 P\n0.357983 0.357983 0.357983 W\n0.857983 0.857983 0.857983 W\n0.093115 0.501980 0.332759 O\n0.332759 0.093115 0.501980 O\n0.051714 0.252496 0.916031 O\n0.501980 0.332759 0.093115 O\n0.001980 0.593115 0.832760 O\n0.236332 0.433782 0.603709 O\n0.252496 0.916031 0.051714 O\n0.433782 0.603709 0.236332 O\n0.192403 0.002331 0.377659 O\n0.603709 0.236332 0.433782 O\n0.103709 0.933782 0.736332 O\n0.377659 0.192403 0.002331 O\n0.593115 0.832760 0.001980 O\n0.916031 0.051714 0.252496 O\n0.416031 0.752496 0.551714 O\n0.832760 0.001980 0.593115 O\n0.551714 0.416031 0.752496 O\n0.736332 0.103709 0.933782 O\n0.752496 0.551714 0.416031 O\n0.002331 0.377659 0.192403 O\n0.502331 0.692403 0.877659 O\n0.933782 0.736332 0.103709 O\n0.692403 0.877659 0.502331 O\n0.877659 0.502331 0.692403 O\n",
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"formula_full": "Mg2 Ti2 P6 W2 O24",
"formula_reduced": "MgTiP3WO12",
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"spacegroup": 161
},
{
"id": "mp-694933",
"created_at": "2022-09-04T14:44:51.264367Z",
"structure_string": "Mg2 Ti6 Pb10 W2 O30\n1.0\n5.685071 0.000000 0.000000\n0.000000 5.685071 0.000000\n0.000000 0.000000 19.889403\nMg Ti Pb W O\n2 6 10 2 30\ndirect\n0.000000 0.500000 0.898585 Mg\n0.500000 0.000000 0.101415 Mg\n0.500000 0.000000 0.296064 Ti\n0.500000 0.000000 0.695518 Ti\n0.000000 0.500000 0.304482 Ti\n0.000000 0.500000 0.703936 Ti\n0.000000 0.500000 0.503681 Ti\n0.500000 0.000000 0.496319 Ti\n0.500000 0.500000 0.000000 Pb\n0.500000 0.500000 0.203193 Pb\n0.500000 0.500000 0.400658 Pb\n0.500000 0.500000 0.796807 Pb\n0.000000 0.000000 0.000000 Pb\n0.000000 0.000000 0.203193 Pb\n0.000000 0.000000 0.400658 Pb\n0.000000 0.000000 0.796807 Pb\n0.500000 0.500000 0.599342 Pb\n0.000000 0.000000 0.599342 Pb\n0.000000 0.500000 0.099360 W\n0.500000 0.000000 0.900640 W\n0.758540 0.741460 0.099921 O\n0.500000 0.000000 0.997438 O\n0.500000 0.000000 0.204794 O\n0.748748 0.751252 0.699939 O\n0.500000 0.000000 0.401896 O\n0.500000 0.000000 0.600940 O\n0.741460 0.758540 0.900079 O\n0.500000 0.000000 0.800707 O\n0.758540 0.258540 0.099921 O\n0.751252 0.251252 0.300061 O\n0.750000 0.250000 0.500000 O\n0.748748 0.248748 0.699939 O\n0.741460 0.241460 0.900079 O\n0.241460 0.258540 0.099921 O\n0.000000 0.500000 0.002562 O\n0.000000 0.500000 0.199293 O\n0.251252 0.248748 0.699939 O\n0.258540 0.241460 0.900079 O\n0.000000 0.500000 0.399060 O\n0.000000 0.500000 0.795206 O\n0.751252 0.748748 0.300061 O\n0.000000 0.500000 0.598104 O\n0.750000 0.750000 0.500000 O\n0.241460 0.741460 0.099921 O\n0.248748 0.748748 0.300061 O\n0.250000 0.750000 0.500000 O\n0.251252 0.751252 0.699939 O\n0.258540 0.758540 0.900079 O\n0.248748 0.251252 0.300061 O\n0.250000 0.250000 0.500000 O\n",
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"formula_full": "Mg2 Ti6 Pb10 W2 O30",
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"updated_at": "2021-11-28T01:36:47.740000Z",
"spacegroup": 129
},
{
"id": "mp-1222091",
"created_at": "2022-09-04T14:42:51.212452Z",
"structure_string": "Mg1 Ti2 Pb4 W1 O12\n1.0\n-2.835618 2.835618 8.067559\n2.835618 -2.835618 8.067559\n2.835618 2.835618 -8.067559\nMg Ti Pb W O\n1 2 4 1 12\ndirect\n0.500000 0.500000 0.000000 Mg\n0.742867 0.742867 0.000000 Ti\n0.257133 0.257133 0.000000 Ti\n0.127147 0.627147 0.500000 Pb\n0.372853 0.872853 0.500000 Pb\n0.627147 0.127147 0.500000 Pb\n0.872853 0.372853 0.500000 Pb\n0.000000 0.000000 0.000000 W\n0.500000 0.500000 0.500000 O\n0.758099 0.758099 0.516199 O\n0.000000 0.000000 0.500000 O\n0.241901 0.241901 0.483801 O\n0.629501 0.629501 0.000000 O\n0.877290 0.877290 0.000000 O\n0.122710 0.122710 0.000000 O\n0.370499 0.370499 0.000000 O\n0.500000 0.000000 0.000000 O\n0.758099 0.241901 0.000000 O\n0.000000 0.500000 0.000000 O\n0.241901 0.758099 0.000000 O\n",
"nsites": 20,
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"formula_full": "Mg1 Ti2 Pb4 W1 O12",
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},
{
"id": "mp-1043837",
"created_at": "2022-09-04T14:43:19.346209Z",
"structure_string": "Mg2 Ti2 Sb2 P6 O24\n1.0\n8.373064 -0.432001 -0.301270\n4.054788 7.338496 -0.301270\n4.054788 2.253356 6.990470\nMg Ti Sb P O\n2 2 2 6 24\ndirect\n0.995972 0.995972 0.995972 Mg\n0.495972 0.495972 0.495972 Mg\n0.150417 0.150417 0.150417 Ti\n0.650417 0.650417 0.650417 Ti\n0.336404 0.336404 0.336404 Sb\n0.836404 0.836404 0.836404 Sb\n0.066668 0.431613 0.754833 P\n0.431613 0.754833 0.066668 P\n0.754833 0.066668 0.431613 P\n0.254833 0.931613 0.566668 P\n0.566668 0.254833 0.931613 P\n0.931613 0.566668 0.254833 P\n0.066618 0.567595 0.328623 O\n0.328623 0.066618 0.567595 O\n0.070280 0.238736 0.906684 O\n0.567595 0.328623 0.066618 O\n0.067595 0.566618 0.828623 O\n0.246366 0.417114 0.584731 O\n0.238736 0.906684 0.070280 O\n0.417114 0.584731 0.246366 O\n0.202063 0.003550 0.381729 O\n0.584731 0.246366 0.417114 O\n0.084731 0.917114 0.746366 O\n0.381729 0.202063 0.003550 O\n0.566618 0.828623 0.067595 O\n0.906684 0.070280 0.238736 O\n0.406684 0.738736 0.570280 O\n0.828623 0.067595 0.566618 O\n0.570280 0.406684 0.738736 O\n0.746366 0.084731 0.917114 O\n0.738736 0.570280 0.406684 O\n0.003550 0.381729 0.202063 O\n0.503550 0.702063 0.881729 O\n0.917114 0.746366 0.084731 O\n0.702063 0.881729 0.503550 O\n0.881729 0.503550 0.702063 O\n",
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"formula_full": "Mg2 Ti2 Sb2 P6 O24",
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},
{
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{
"id": "mp-1043727",
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"structure_string": "Mg2 Ti2 Sn2 P6 O24\n1.0\n8.635024 -0.205806 -0.147450\n4.385538 7.453877 -0.144670\n4.382338 2.442087 7.045706\nMg Ti Sn P O\n2 2 2 6 24\ndirect\n0.004376 0.004365 0.004323 Mg\n0.504323 0.504357 0.504345 Mg\n0.144123 0.144323 0.144019 Ti\n0.643833 0.644408 0.644216 Ti\n0.354686 0.354637 0.354633 Sn\n0.854682 0.854625 0.854662 Sn\n0.046549 0.450428 0.749246 P\n0.450381 0.749209 0.046573 P\n0.749215 0.046372 0.450522 P\n0.249146 0.950579 0.546438 P\n0.546583 0.249293 0.950357 P\n0.950375 0.546496 0.249255 P\n0.105630 0.516420 0.310716 O\n0.310752 0.105607 0.516418 O\n0.059817 0.258239 0.908798 O\n0.516405 0.310696 0.105622 O\n0.016451 0.605617 0.810714 O\n0.244194 0.436719 0.590847 O\n0.258211 0.908782 0.059824 O\n0.436762 0.590813 0.244130 O\n0.182639 0.995663 0.391112 O\n0.590900 0.244114 0.436705 O\n0.090911 0.936698 0.744120 O\n0.390810 0.182577 0.995815 O\n0.605635 0.810687 0.016411 O\n0.908908 0.059873 0.258168 O\n0.408867 0.758165 0.559872 O\n0.810750 0.016393 0.605628 O\n0.559754 0.408754 0.758312 O\n0.744208 0.090801 0.936733 O\n0.758147 0.559843 0.408808 O\n0.995752 0.390994 0.182600 O\n0.495782 0.682573 0.890915 O\n0.936748 0.744085 0.090866 O\n0.682676 0.891078 0.495695 O\n0.891017 0.495718 0.682583 O\n",
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{
"id": "mp-1222049",
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"structure_string": "Mg2 Ti6 Zn2 Ni2 O18\n1.0\n2.550183 -4.417046 0.000000\n2.550183 4.417046 0.000000\n0.000000 0.000000 14.064104\nMg Ti Zn Ni O\n2 6 2 2 18\ndirect\n0.333333 0.666667 0.313595 Mg\n0.000000 0.000000 0.646331 Mg\n0.000000 0.000000 0.855112 Ti\n0.666667 0.333333 0.189462 Ti\n0.333333 0.666667 0.523383 Ti\n0.333333 0.666667 0.809476 Ti\n0.000000 0.000000 0.145373 Ti\n0.666667 0.333333 0.476607 Ti\n0.666667 0.333333 0.973328 Zn\n0.333333 0.666667 0.024957 Zn\n0.000000 0.000000 0.351207 Ni\n0.666667 0.333333 0.684185 Ni\n0.962598 0.650288 0.088411 O\n0.630454 0.982560 0.420405 O\n0.297418 0.315987 0.753226 O\n0.687690 0.037402 0.088411 O\n0.352106 0.369546 0.420405 O\n0.018568 0.702582 0.753226 O\n0.349712 0.312310 0.088411 O\n0.017440 0.647894 0.420405 O\n0.684013 0.981432 0.753226 O\n0.704097 0.682936 0.247510 O\n0.371653 0.016856 0.580447 O\n0.037863 0.350000 0.912329 O\n0.978839 0.295903 0.247510 O\n0.645202 0.628347 0.580447 O\n0.312137 0.962137 0.912329 O\n0.317064 0.021161 0.247510 O\n0.983144 0.354798 0.580447 O\n0.650000 0.687863 0.912329 O\n",
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{
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"structure_string": "Mg1 Ti2 Zn2 P2 O10\n1.0\n3.728222 0.077699 4.309661\n-3.215305 6.788342 0.103685\n0.183969 0.208559 8.497443\nMg Ti Zn P O\n1 2 2 2 10\ndirect\n0.064692 0.814841 0.080652 Mg\n0.423283 0.463294 0.552809 Ti\n0.497498 0.994401 0.511473 Ti\n0.389809 0.279606 0.252514 Zn\n0.736362 0.824992 0.637494 Zn\n0.520056 0.275479 0.829156 P\n0.460197 0.727788 0.177782 P\n0.767914 0.216830 0.580380 O\n0.400873 0.427564 0.808122 O\n0.300396 0.846905 0.367128 O\n0.527359 0.565746 0.245003 O\n0.162234 0.632528 0.197623 O\n0.901158 0.872795 0.901304 O\n0.769077 0.352675 0.858441 O\n0.129734 0.090815 0.089458 O\n0.557251 0.735873 0.491299 O\n0.465463 0.230405 0.436897 O\n",
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}