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{
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{
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"structure_string": "Na24 Nb24 O72\n1.0\n7.926430 0.000000 0.000000\n0.000000 7.969624 0.000000\n0.000000 0.000000 23.703308\nNa Nb O\n24 24 72\ndirect\n0.250000 0.011610 0.001559 Na\n0.250000 0.511610 0.498441 Na\n0.750000 0.988390 0.998441 Na\n0.750000 0.488390 0.501559 Na\n0.250000 0.003290 0.165551 Na\n0.250000 0.503290 0.334449 Na\n0.750000 0.996710 0.834449 Na\n0.750000 0.496710 0.665551 Na\n0.250000 0.005244 0.331106 Na\n0.250000 0.505244 0.168894 Na\n0.750000 0.994756 0.668894 Na\n0.750000 0.494756 0.831106 Na\n0.250000 0.004255 0.498755 Na\n0.250000 0.504255 0.001245 Na\n0.750000 0.995745 0.501245 Na\n0.750000 0.495745 0.998755 Na\n0.250000 0.998518 0.666620 Na\n0.250000 0.498518 0.833380 Na\n0.750000 0.001482 0.333380 Na\n0.750000 0.501482 0.166620 Na\n0.250000 0.008038 0.836290 Na\n0.250000 0.508038 0.663710 Na\n0.750000 0.991962 0.163710 Na\n0.750000 0.491962 0.336290 Na\n0.002409 0.740773 0.084441 Nb\n0.497591 0.240773 0.415559 Nb\n0.502409 0.259227 0.915559 Nb\n0.997591 0.759227 0.584441 Nb\n0.997591 0.259227 0.915559 Nb\n0.502409 0.759227 0.584441 Nb\n0.497591 0.740773 0.084441 Nb\n0.002409 0.240773 0.415559 Nb\n0.002088 0.759168 0.917673 Nb\n0.497912 0.259168 0.582327 Nb\n0.502088 0.240832 0.082327 Nb\n0.997912 0.740832 0.417673 Nb\n0.997912 0.240832 0.082327 Nb\n0.502088 0.740832 0.417673 Nb\n0.497912 0.759168 0.917673 Nb\n0.002088 0.259168 0.582327 Nb\n0.000787 0.741040 0.750993 Nb\n0.499213 0.241040 0.749007 Nb\n0.500787 0.258960 0.249007 Nb\n0.999213 0.758960 0.250993 Nb\n0.999213 0.258960 0.249007 Nb\n0.500787 0.758960 0.250993 Nb\n0.499213 0.741040 0.750993 Nb\n0.000787 0.241040 0.749007 Nb\n0.250000 0.770030 0.594235 O\n0.250000 0.270030 0.905765 O\n0.750000 0.229970 0.405765 O\n0.750000 0.729970 0.094235 O\n0.250000 0.720099 0.407875 O\n0.250000 0.220099 0.092125 O\n0.750000 0.279901 0.592125 O\n0.750000 0.779901 0.907875 O\n0.250000 0.742764 0.260014 O\n0.250000 0.242764 0.239986 O\n0.750000 0.257236 0.739986 O\n0.750000 0.757236 0.760014 O\n0.250000 0.781488 0.071325 O\n0.250000 0.281488 0.428675 O\n0.750000 0.218512 0.928675 O\n0.750000 0.718512 0.571325 O\n0.250000 0.709623 0.924726 O\n0.250000 0.209623 0.575274 O\n0.750000 0.290377 0.075274 O\n0.750000 0.790377 0.424726 O\n0.250000 0.747024 0.738100 O\n0.250000 0.247024 0.761900 O\n0.750000 0.252976 0.261900 O\n0.750000 0.752976 0.238100 O\n0.969966 0.715075 0.999923 O\n0.530034 0.215075 0.500077 O\n0.469966 0.284925 0.000077 O\n0.030034 0.784925 0.499923 O\n0.030034 0.284925 0.000077 O\n0.469966 0.784925 0.499923 O\n0.530034 0.715075 0.999923 O\n0.969966 0.215075 0.500077 O\n0.031494 0.782931 0.833183 O\n0.468506 0.282931 0.666817 O\n0.531494 0.217069 0.166817 O\n0.968506 0.717069 0.333183 O\n0.968506 0.217069 0.166817 O\n0.531494 0.717069 0.333183 O\n0.468506 0.782931 0.833183 O\n0.031494 0.282931 0.666817 O\n0.968957 0.710304 0.666174 O\n0.531043 0.210304 0.833826 O\n0.468957 0.289696 0.333826 O\n0.031043 0.789696 0.166174 O\n0.031043 0.289696 0.333826 O\n0.468957 0.789696 0.166174 O\n0.531043 0.710304 0.666174 O\n0.968957 0.210304 0.833826 O\n0.968936 0.004336 0.071533 O\n0.531064 0.504336 0.428467 O\n0.468936 0.995664 0.928467 O\n0.031064 0.495664 0.571533 O\n0.031064 0.995664 0.928467 O\n0.468936 0.495664 0.571533 O\n0.531064 0.004336 0.071533 O\n0.968936 0.504336 0.428467 O\n0.999894 0.000267 0.737126 O\n0.500106 0.500267 0.762874 O\n0.499894 0.999733 0.262874 O\n0.000106 0.499733 0.237126 O\n0.000106 0.999733 0.262874 O\n0.499894 0.499733 0.237126 O\n0.500106 0.000267 0.737126 O\n0.999894 0.500267 0.762874 O\n0.969068 0.996155 0.595119 O\n0.530932 0.496155 0.904881 O\n0.469068 0.003845 0.404881 O\n0.030932 0.503845 0.095119 O\n0.030932 0.003845 0.404881 O\n0.469068 0.503845 0.095119 O\n0.530932 0.996155 0.595119 O\n0.969068 0.496155 0.904881 O\n",
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"elements": [
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],
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"density": 4.362143003088806,
"density_atomic": 0.08014138164107443,
"volume": 1497.3537708326337,
"volume_molar": 7.514395979559086,
"formula_full": "Na24 Nb24 O72",
"formula_reduced": "NaNbO3",
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"updated_at": "2021-11-28T01:36:48.462000Z",
"spacegroup": 62
},
{
"id": "mp-1209715",
"created_at": "2022-09-04T14:44:58.171684Z",
"structure_string": "Pr2 Fe1 As2 O1\n1.0\n3.320278 0.000000 0.000000\n0.000000 3.320278 0.000000\n0.000000 0.000000 15.439491\nPr Fe As O\n2 1 2 1\ndirect\n0.500000 0.500000 0.637656 Pr\n0.500000 0.500000 0.362344 Pr\n0.500000 0.500000 0.000000 Fe\n0.500000 0.500000 0.159965 As\n0.500000 0.500000 0.840035 As\n0.500000 0.500000 0.500000 O\n",
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],
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"formula_full": "Pr2 Fe1 As2 O1",
"formula_reduced": "Pr2FeAs2O",
"formula_anonymous": "ABC2D2",
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"updated_at": "2021-11-28T01:36:50.624000Z",
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},
{
"id": "mp-865108",
"created_at": "2022-09-04T14:44:59.560405Z",
"structure_string": "Na1 Sm1 Hg2\n1.0\n0.000000 3.715882 3.715882\n3.715882 0.000000 3.715882\n3.715882 3.715882 0.000000\nNa Sm Hg\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Sm\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
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],
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"volume": 102.61615517399824,
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"formula_full": "Na1 Sm1 Hg2",
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"spacegroup": 225
},
{
"id": "mp-1020009",
"created_at": "2022-09-04T14:44:59.611668Z",
"structure_string": "Li12 Ca12 Si12 O42\n1.0\n2.573559 -4.457534 0.000000\n2.573559 4.457534 0.000000\n0.000000 0.000000 41.629126\nLi Ca Si O\n12 12 12 42\ndirect\n0.698108 0.286621 0.693122 Li\n0.713379 0.411487 0.026456 Li\n0.588513 0.301892 0.359789 Li\n0.301892 0.713379 0.193122 Li\n0.286621 0.588513 0.526456 Li\n0.411487 0.698108 0.859789 Li\n0.286621 0.698108 0.640211 Li\n0.411487 0.713379 0.306878 Li\n0.301892 0.588513 0.973544 Li\n0.713379 0.301892 0.140211 Li\n0.588513 0.286621 0.806878 Li\n0.698108 0.411487 0.473544 Li\n0.961171 0.961171 0.666667 Ca\n0.038829 0.000000 0.000000 Ca\n0.000000 0.038829 0.333333 Ca\n0.038829 0.038829 0.166667 Ca\n0.961171 0.000000 0.500000 Ca\n0.000000 0.961171 0.833333 Ca\n0.963859 0.927718 0.750000 Ca\n0.072282 0.036141 0.083333 Ca\n0.963859 0.036141 0.416667 Ca\n0.036141 0.072282 0.250000 Ca\n0.927718 0.963859 0.583333 Ca\n0.036141 0.963859 0.916667 Ca\n0.353677 0.626643 0.712490 Si\n0.373357 0.727034 0.045823 Si\n0.272966 0.646323 0.379156 Si\n0.646323 0.373357 0.212490 Si\n0.626643 0.272966 0.545823 Si\n0.727034 0.353677 0.879156 Si\n0.626643 0.353677 0.620844 Si\n0.727034 0.373357 0.287510 Si\n0.646323 0.272966 0.954177 Si\n0.373357 0.646323 0.120844 Si\n0.272966 0.626643 0.787510 Si\n0.353677 0.727034 0.454177 Si\n0.388185 0.776371 0.750000 O\n0.223629 0.611815 0.083333 O\n0.388185 0.611815 0.416667 O\n0.611815 0.223629 0.250000 O\n0.776371 0.388185 0.583333 O\n0.611815 0.388185 0.916667 O\n0.666253 0.619283 0.707713 O\n0.380717 0.046971 0.041046 O\n0.953029 0.333747 0.374379 O\n0.333747 0.380717 0.207713 O\n0.619283 0.953029 0.541046 O\n0.046971 0.666253 0.874379 O\n0.619283 0.666253 0.625621 O\n0.046971 0.380717 0.292287 O\n0.333747 0.953029 0.958954 O\n0.380717 0.333747 0.125621 O\n0.953029 0.619283 0.792287 O\n0.666253 0.046971 0.458954 O\n0.058523 0.291538 0.711453 O\n0.708462 0.766985 0.044786 O\n0.233015 0.941477 0.378120 O\n0.941477 0.708462 0.211453 O\n0.291538 0.233015 0.544786 O\n0.766985 0.058523 0.878120 O\n0.291538 0.058523 0.621880 O\n0.766985 0.708462 0.288547 O\n0.941477 0.233015 0.955214 O\n0.708462 0.941477 0.121880 O\n0.233015 0.291538 0.788547 O\n0.058523 0.766985 0.455214 O\n0.867951 0.344634 0.645531 O\n0.655366 0.523316 0.978865 O\n0.476684 0.132049 0.312198 O\n0.132049 0.655366 0.145531 O\n0.344634 0.476684 0.478865 O\n0.523316 0.867951 0.812198 O\n0.344634 0.867951 0.687802 O\n0.523316 0.655366 0.354469 O\n0.132049 0.476684 0.021135 O\n0.655366 0.132049 0.187802 O\n0.476684 0.344634 0.854469 O\n0.867951 0.523316 0.521135 O\n",
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"elements": [
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],
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"density": 2.735173646572462,
"density_atomic": 0.0816654802692869,
"volume": 955.1159160859619,
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"formula_full": "Li12 Ca12 Si12 O42",
"formula_reduced": "Li2Ca2Si2O7",
"formula_anonymous": "A2B2C2D7",
"energy": -569.4373305800001,
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"updated_at": "2021-11-28T01:36:52.025000Z",
"spacegroup": 178
},
{
"id": "mp-772104",
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"structure_string": "Li12 V6 P16 O58\n1.0\n9.808249 0.000000 0.000000\n-4.897686 -8.519859 0.000000\n-0.163167 0.048562 -14.014243\nLi V P O\n12 6 16 58\ndirect\n0.673173 0.907210 0.553991 Li\n0.240132 0.331536 0.556842 Li\n0.345097 0.668496 0.890194 Li\n0.085030 0.313446 0.065885 Li\n0.226306 0.906103 0.068442 Li\n0.900594 0.238110 0.434966 Li\n0.099047 0.765241 0.556295 Li\n0.779043 0.080704 0.943902 Li\n0.907955 0.681478 0.945495 Li\n0.766672 0.665450 0.434627 Li\n0.314252 0.221535 0.945850 Li\n0.052442 0.010379 0.481980 Li\n0.995614 0.431912 0.248935 V\n0.000343 0.568232 0.747146 V\n0.562845 0.000493 0.747447 V\n0.434849 0.005012 0.254419 V\n0.564861 0.566201 0.249090 V\n0.436453 0.436378 0.750355 V\n0.686766 0.774213 0.840012 P\n0.690199 0.915355 0.341900 P\n0.226647 0.313689 0.342998 P\n0.328767 0.664208 0.130293 P\n0.333913 0.666833 0.628162 P\n0.091924 0.322958 0.843949 P\n0.915309 0.229766 0.658076 P\n0.230596 0.909282 0.844292 P\n0.765477 0.084988 0.157640 P\n0.088835 0.773619 0.340090 P\n0.907552 0.681550 0.158375 P\n0.668735 0.336065 0.371480 P\n0.667582 0.333629 0.870073 P\n0.768236 0.685075 0.654705 P\n0.303713 0.083013 0.658595 P\n0.317388 0.230508 0.160893 P\n0.766959 0.766944 0.563561 O\n0.669338 0.749707 0.342151 O\n0.755831 0.001862 0.067270 O\n0.668200 0.921849 0.841285 O\n0.517311 0.629193 0.825150 O\n0.473949 0.661453 0.177740 O\n0.383125 0.466655 0.335970 O\n0.238375 0.241375 0.070399 O\n0.254323 0.333834 0.846167 O\n0.488596 0.812720 0.670879 O\n0.533007 0.911656 0.331873 O\n0.324920 0.512864 0.671276 O\n0.331185 0.659645 0.022817 O\n0.338641 0.666119 0.522040 O\n0.180247 0.510625 0.165803 O\n0.372969 0.884168 0.825686 O\n0.327194 0.813353 0.166418 O\n0.083773 0.342200 0.337025 O\n0.001102 0.211937 0.752408 O\n0.005087 0.236521 0.569930 O\n0.997677 0.247855 0.931819 O\n0.117696 0.489424 0.824179 O\n0.188192 0.677560 0.665344 O\n0.912752 0.251978 0.159732 O\n0.086967 0.618525 0.332667 O\n0.257623 0.914682 0.335985 O\n0.792861 0.999687 0.248583 O\n0.784114 0.005108 0.430016 O\n0.195335 0.988687 0.578413 O\n0.748314 0.086283 0.656461 O\n0.912342 0.384903 0.673898 O\n0.079645 0.744589 0.840491 O\n0.810826 0.322798 0.330713 O\n0.902096 0.522677 0.177327 O\n0.001079 0.756205 0.069878 O\n0.007419 0.786890 0.428916 O\n0.999969 0.794006 0.248748 O\n0.916098 0.666286 0.658862 O\n0.661077 0.182247 0.823525 O\n0.615079 0.094134 0.178181 O\n0.815119 0.481163 0.830873 O\n0.660014 0.322992 0.975691 O\n0.679152 0.344719 0.477969 O\n0.677756 0.491774 0.330043 O\n0.458763 0.078659 0.665160 O\n0.516529 0.195789 0.328198 O\n0.743184 0.658736 0.158891 O\n0.785923 0.796596 0.743180 O\n0.772170 0.759601 0.923354 O\n0.616563 0.526938 0.669410 O\n0.516639 0.335103 0.827433 O\n0.479011 0.376071 0.176881 O\n0.330857 0.080392 0.160924 O\n0.246221 0.994419 0.936172 O\n0.213232 0.007714 0.758930 O\n0.331970 0.251611 0.659272 O\n0.207811 0.220532 0.432453 O\n0.204538 0.207547 0.250011 O\n",
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