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{
"id": "mp-1029625",
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"structure_string": "Li8 Ta8 N16\n1.0\n18.636140 0.000000 0.000000\n0.000000 4.187254 0.000000\n0.000000 0.000468 4.203005\nLi Ta N\n8 8 16\ndirect\n0.187053 0.997822 0.746216 Li\n0.812947 0.002178 0.253784 Li\n0.312947 0.997822 0.246216 Li\n0.687053 0.002178 0.753784 Li\n0.062711 0.499057 0.748531 Li\n0.937289 0.500943 0.251469 Li\n0.437289 0.499057 0.248531 Li\n0.562711 0.500943 0.751469 Li\n0.437552 0.990322 0.758952 Ta\n0.562448 0.009678 0.241048 Ta\n0.062448 0.990322 0.258952 Ta\n0.937552 0.009678 0.741048 Ta\n0.312463 0.493530 0.729903 Ta\n0.687537 0.506470 0.270097 Ta\n0.187537 0.493530 0.229903 Ta\n0.812463 0.506470 0.770097 Ta\n0.324279 0.999908 0.750019 N\n0.675721 0.000092 0.249981 N\n0.175721 0.999908 0.250019 N\n0.824279 0.000092 0.749981 N\n0.425655 0.500932 0.745387 N\n0.574345 0.499068 0.254613 N\n0.074345 0.500932 0.245387 N\n0.925655 0.499068 0.754613 N\n0.050710 0.000340 0.746818 N\n0.949290 0.999660 0.253182 N\n0.449290 0.000340 0.246818 N\n0.550710 0.999660 0.753182 N\n0.199255 0.498928 0.750196 N\n0.800745 0.501072 0.249804 N\n0.300745 0.498928 0.250196 N\n0.699255 0.501072 0.749804 N\n",
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"spacegroup": 14
},
{
"id": "mp-722867",
"created_at": "2022-09-04T14:48:29.812470Z",
"structure_string": "Ca6 Cu10 Si18 O52\n1.0\n5.120974 5.051973 -0.135425\n-5.120974 5.051973 0.135425\n0.017651 0.000000 20.206722\nCa Cu Si O\n6 10 18 52\ndirect\n0.273804 0.273804 0.750000 Ca\n0.726196 0.726196 0.250000 Ca\n0.711020 0.762415 0.929849 Ca\n0.762415 0.711020 0.570151 Ca\n0.288980 0.237585 0.070151 Ca\n0.237585 0.288980 0.429849 Ca\n0.000000 0.500000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.973929 0.510478 0.839548 Cu\n0.510478 0.973929 0.660452 Cu\n0.026071 0.489522 0.160452 Cu\n0.489522 0.026071 0.339548 Cu\n0.960976 0.017691 0.828629 Cu\n0.017691 0.960976 0.671371 Cu\n0.039024 0.982309 0.171371 Cu\n0.982309 0.039024 0.328629 Cu\n0.243281 0.247770 0.911476 Si\n0.247770 0.243281 0.588524 Si\n0.756719 0.752230 0.088524 Si\n0.752230 0.756719 0.411476 Si\n0.654650 0.256099 0.906903 Si\n0.256099 0.654650 0.593097 Si\n0.345350 0.743901 0.093097 Si\n0.743901 0.345350 0.406903 Si\n0.693139 0.237233 0.195702 Si\n0.237233 0.693139 0.304298 Si\n0.306861 0.762767 0.804298 Si\n0.762767 0.306861 0.695702 Si\n0.280199 0.280199 0.250000 Si\n0.719801 0.719801 0.750000 Si\n0.750312 0.180548 0.051279 Si\n0.180548 0.750312 0.448721 Si\n0.249688 0.819452 0.948721 Si\n0.819452 0.249688 0.551279 Si\n0.442682 0.264237 0.871663 O\n0.264237 0.442682 0.628337 O\n0.557318 0.735763 0.128337 O\n0.735763 0.557318 0.371663 O\n0.082911 0.257430 0.852212 O\n0.257430 0.082911 0.647788 O\n0.917089 0.742570 0.147788 O\n0.742570 0.917089 0.352212 O\n0.152097 0.235075 0.183941 O\n0.235075 0.152097 0.316059 O\n0.847903 0.764925 0.816059 O\n0.764925 0.847903 0.683941 O\n0.229661 0.401211 0.968033 O\n0.401211 0.229661 0.531967 O\n0.770339 0.598789 0.031967 O\n0.598789 0.770339 0.468033 O\n0.805564 0.430078 0.209389 O\n0.430078 0.805564 0.290611 O\n0.194436 0.569922 0.790611 O\n0.569922 0.194436 0.709389 O\n0.763456 0.452345 0.894583 O\n0.452345 0.763456 0.605417 O\n0.236544 0.547655 0.105417 O\n0.547655 0.236544 0.394583 O\n0.806142 0.049310 0.215500 O\n0.049310 0.806142 0.284500 O\n0.193858 0.950690 0.784500 O\n0.950690 0.193858 0.715500 O\n0.611809 0.234601 0.988165 O\n0.234601 0.611809 0.511835 O\n0.388191 0.765399 0.011835 O\n0.765399 0.388191 0.488165 O\n0.619606 0.227646 0.115969 O\n0.227646 0.619606 0.384031 O\n0.380394 0.772354 0.884031 O\n0.772354 0.380394 0.615969 O\n0.501122 0.244449 0.238116 O\n0.244449 0.501122 0.261884 O\n0.498878 0.755551 0.761884 O\n0.755551 0.498878 0.738116 O\n0.956312 0.270871 0.054201 O\n0.270871 0.956312 0.445799 O\n0.043688 0.729129 0.945799 O\n0.729129 0.043688 0.554201 O\n0.233765 0.047371 0.952133 O\n0.047371 0.233765 0.547867 O\n0.766235 0.952629 0.047867 O\n0.952629 0.766235 0.452133 O\n0.066391 0.753317 0.614968 O\n0.753317 0.066391 0.885032 O\n0.933609 0.246683 0.385032 O\n0.246683 0.933609 0.114968 O\n",
"nsites": 86,
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"elements": [
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],
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"density": 3.5153335675115502,
"density_atomic": 0.08225247314393347,
"volume": 1045.5612665835438,
"volume_molar": 7.3215315355464945,
"formula_full": "Ca6 Cu10 Si18 O52",
"formula_reduced": "Ca3Cu5Si9O26",
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"energy": -643.8202571200001,
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"updated_at": "2021-11-28T01:39:56.609000Z",
"spacegroup": 15
},
{
"id": "mp-1044167",
"created_at": "2022-09-04T14:48:29.819350Z",
"structure_string": "Mg4 Mn4 Bi4 O20\n1.0\n5.387377 -0.010904 0.000000\n-2.303038 7.295493 0.000000\n0.000000 0.000000 11.631331\nMg Mn Bi O\n4 4 4 20\ndirect\n0.624869 0.177492 0.920271 Mg\n0.375131 0.822508 0.079729 Mg\n0.875131 0.322508 0.420271 Mg\n0.124869 0.677492 0.579729 Mg\n0.782581 0.971447 0.647053 Mn\n0.217419 0.028553 0.352947 Mn\n0.717419 0.528553 0.147053 Mn\n0.282581 0.471447 0.852947 Mn\n0.115425 0.174726 0.100413 Bi\n0.884575 0.825274 0.899587 Bi\n0.615425 0.674726 0.399587 Bi\n0.384575 0.325274 0.600413 Bi\n0.577024 0.329815 0.072396 O\n0.029393 0.327942 0.929205 O\n0.489441 0.637646 0.179358 O\n0.756199 0.513101 0.525868 O\n0.803278 0.487902 0.286577 O\n0.303278 0.987902 0.213423 O\n0.529393 0.827942 0.570795 O\n0.470607 0.172058 0.429205 O\n0.243801 0.486899 0.474132 O\n0.922976 0.170185 0.572396 O\n0.196722 0.512098 0.713423 O\n0.422976 0.670185 0.927604 O\n0.077024 0.829815 0.427604 O\n0.696722 0.012098 0.786577 O\n0.743801 0.986899 0.025868 O\n0.256199 0.013101 0.974132 O\n0.510559 0.362354 0.820642 O\n0.970607 0.672058 0.070795 O\n0.010559 0.862354 0.679358 O\n0.989441 0.137646 0.320642 O\n",
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"elements": [
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],
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"density": 5.35344238435162,
"density_atomic": 0.07004322337453403,
"volume": 456.8607562346196,
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"formula_full": "Mg4 Mn4 Bi4 O20",
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"formula_anonymous": "ABCD5",
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"spacegroup": 14
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{
"id": "mp-780324",
"created_at": "2022-09-04T14:48:29.851158Z",
"structure_string": "Co10 O15 F5\n1.0\n3.025188 -3.162045 0.000000\n3.025188 3.162045 0.000000\n0.000000 0.000000 14.755064\nCo O F\n10 15 5\ndirect\n0.998527 0.001473 0.800221 Co\n0.998826 0.001174 0.599984 Co\n0.998826 0.001174 0.400016 Co\n0.998527 0.001473 0.199779 Co\n0.987946 0.012054 0.000000 Co\n0.473208 0.526792 0.700160 Co\n0.473208 0.526792 0.299840 Co\n0.524332 0.475668 0.500000 Co\n0.522432 0.477568 0.899881 Co\n0.522432 0.477568 0.100119 Co\n0.807840 0.192160 0.500000 O\n0.804410 0.195590 0.100860 O\n0.804410 0.195590 0.899140 O\n0.302787 0.310446 0.800162 O\n0.305361 0.306370 0.600038 O\n0.302787 0.310446 0.199838 O\n0.314535 0.294280 0.000000 O\n0.305361 0.306370 0.399962 O\n0.689554 0.697213 0.800162 O\n0.693630 0.694639 0.600038 O\n0.693630 0.694639 0.399962 O\n0.689554 0.697213 0.199838 O\n0.705720 0.685465 0.000000 O\n0.190592 0.809408 0.700080 O\n0.190592 0.809408 0.299920 O\n0.779731 0.220269 0.700492 F\n0.779731 0.220269 0.299508 F\n0.218549 0.781451 0.500000 F\n0.211481 0.788519 0.902791 F\n0.211481 0.788519 0.097209 F\n",
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{
"id": "mp-760962",
"created_at": "2022-09-04T14:48:29.877096Z",
"structure_string": "Na4 Mn8 O16\n1.0\n4.950635 0.000000 0.000000\n0.000000 5.704737 0.000000\n0.000000 0.000000 11.414637\nNa Mn O\n4 8 16\ndirect\n0.020031 0.750000 0.250000 Na\n0.357780 0.750000 0.750000 Na\n0.642220 0.250000 0.250000 Na\n0.979969 0.250000 0.750000 Na\n0.004150 0.250000 0.004884 Mn\n0.995850 0.750000 0.995116 Mn\n0.004150 0.250000 0.495116 Mn\n0.995850 0.750000 0.504884 Mn\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.167164 0.002862 0.591852 O\n0.167164 0.002862 0.908148 O\n0.167164 0.497138 0.591852 O\n0.167164 0.497138 0.908148 O\n0.337909 0.250000 0.091075 O\n0.337909 0.250000 0.408925 O\n0.326276 0.750000 0.086222 O\n0.326276 0.750000 0.413778 O\n0.673724 0.250000 0.586222 O\n0.673724 0.250000 0.913778 O\n0.662091 0.750000 0.591075 O\n0.662091 0.750000 0.908925 O\n0.832836 0.997138 0.408148 O\n0.832836 0.502862 0.408148 O\n0.832836 0.997138 0.091852 O\n0.832836 0.502862 0.091852 O\n",
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{
"id": "mp-1204922",
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"structure_string": "Ho4 Co24 Ni10\n1.0\n4.146720 -7.182330 0.000000\n4.146720 7.182330 0.000000\n0.000000 0.000000 8.018347\nHo Co Ni\n4 24 10\ndirect\n0.000000 0.000000 0.250000 Ho\n0.000000 0.000000 0.750000 Ho\n0.333333 0.666667 0.750000 Ho\n0.666667 0.333333 0.250000 Ho\n0.326964 0.376607 0.250000 Co\n0.623393 0.950357 0.250000 Co\n0.049643 0.673036 0.250000 Co\n0.623393 0.673036 0.250000 Co\n0.049643 0.376607 0.250000 Co\n0.326964 0.950357 0.250000 Co\n0.673036 0.623393 0.750000 Co\n0.376607 0.049643 0.750000 Co\n0.950357 0.326964 0.750000 Co\n0.376607 0.326964 0.750000 Co\n0.950357 0.623393 0.750000 Co\n0.673036 0.049643 0.750000 Co\n0.162211 0.837789 0.523769 Co\n0.162211 0.324423 0.523769 Co\n0.675577 0.837789 0.523769 Co\n0.837789 0.162211 0.476231 Co\n0.837789 0.675577 0.476231 Co\n0.324423 0.162211 0.476231 Co\n0.837789 0.162211 0.023769 Co\n0.837789 0.675577 0.023769 Co\n0.324423 0.162211 0.023769 Co\n0.162211 0.837789 0.976231 Co\n0.162211 0.324423 0.976231 Co\n0.675577 0.837789 0.976231 Co\n0.333333 0.666667 0.400906 Ni\n0.666667 0.333333 0.599094 Ni\n0.666667 0.333333 0.900906 Ni\n0.333333 0.666667 0.099094 Ni\n0.500000 0.500000 0.500000 Ni\n0.500000 0.000000 0.500000 Ni\n0.000000 0.500000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n0.500000 0.000000 0.000000 Ni\n0.000000 0.500000 0.000000 Ni\n",
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{
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"structure_string": "Mn5 O3 F5\n1.0\n3.149969 5.489059 0.000000\n-3.149969 5.489059 0.000000\n0.000000 3.322577 5.225476\nMn O F\n5 3 5\ndirect\n0.374630 0.374630 0.875225 Mn\n0.726959 0.726959 0.768351 Mn\n0.862784 0.384120 0.363828 Mn\n0.384120 0.862784 0.363828 Mn\n0.011506 0.011506 0.009528 Mn\n0.605778 0.605778 0.610940 O\n0.143031 0.143031 0.145138 O\n0.632309 0.632309 0.143780 O\n0.634232 0.123225 0.632416 F\n0.123225 0.634232 0.632416 F\n0.114204 0.114204 0.610772 F\n0.620954 0.121545 0.121963 F\n0.121545 0.620954 0.121963 F\n",
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{
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}