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{
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{
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"formula_full": "Li4 Ti3 Mn3 Cu2 O16",
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{
"id": "mp-1036367",
"created_at": "2022-09-04T14:48:26.761860Z",
"structure_string": "Ca1 Mg14 Cr1 O16\n1.0\n4.329632 0.000000 0.000000\n0.000000 8.573987 0.000000\n0.000000 0.000000 8.695429\nCa Mg Cr O\n1 14 1 16\ndirect\n0.000000 0.000000 0.000000 Ca\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.745073 0.000000 Mg\n0.500000 0.254927 0.000000 Mg\n0.500000 0.749165 0.500000 Mg\n0.500000 0.250835 0.500000 Mg\n0.500000 0.000000 0.743641 Mg\n0.500000 0.500000 0.746349 Mg\n0.500000 0.000000 0.256359 Mg\n0.500000 0.500000 0.253651 Mg\n0.000000 0.746311 0.744056 Mg\n0.000000 0.253689 0.744056 Mg\n0.000000 0.746311 0.255944 Mg\n0.000000 0.253689 0.255944 Mg\n0.000000 0.500000 0.000000 Cr\n0.000000 0.000000 0.736882 O\n0.000000 0.500000 0.735230 O\n0.000000 0.000000 0.263118 O\n0.000000 0.500000 0.264770 O\n0.500000 0.749767 0.750608 O\n0.500000 0.250233 0.750608 O\n0.500000 0.749767 0.249392 O\n0.500000 0.250233 0.249392 O\n0.500000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.737993 0.000000 O\n0.000000 0.262007 0.000000 O\n0.000000 0.750036 0.500000 O\n0.000000 0.249964 0.500000 O\n",
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{
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"structure_string": "Mg4 In4 Se12\n1.0\n6.686891 0.000000 -2.167400\n0.000000 10.553355 0.000000\n-0.237609 0.000000 8.506877\nMg In Se\n4 4 12\ndirect\n0.000000 0.326798 0.000000 Mg\n0.000000 0.673202 0.000000 Mg\n0.500000 0.826798 0.000000 Mg\n0.500000 0.173202 0.000000 Mg\n0.050795 0.000000 0.224259 In\n0.949205 0.000000 0.775741 In\n0.550795 0.500000 0.224259 In\n0.449205 0.500000 0.775741 In\n0.284700 0.186031 0.221756 Se\n0.715300 0.813969 0.778244 Se\n0.715300 0.186031 0.778244 Se\n0.284700 0.813969 0.221756 Se\n0.784700 0.686031 0.221756 Se\n0.215300 0.313969 0.778244 Se\n0.215300 0.686031 0.778244 Se\n0.784700 0.313969 0.221756 Se\n0.305509 0.000000 0.756876 Se\n0.694491 0.000000 0.243124 Se\n0.805509 0.500000 0.756876 Se\n0.194491 0.500000 0.243124 Se\n",
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{
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"structure_string": "Dy4 Co2 Ge4\n1.0\n0.000000 -4.228855 0.000000\n-5.219666 -2.114428 0.000000\n-0.489423 -2.114428 -8.961078\nDy Co Ge\n4 2 4\ndirect\n0.815230 0.259134 0.110406 Dy\n0.184770 0.740866 0.889594 Dy\n0.995418 0.675995 0.333170 Dy\n0.004582 0.324005 0.666830 Dy\n0.728305 0.899750 0.643640 Co\n0.271695 0.100250 0.356360 Co\n0.513397 0.847119 0.126087 Ge\n0.486603 0.152881 0.873913 Ge\n0.655674 0.254209 0.434442 Ge\n0.344326 0.745791 0.565558 Ge\n",
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{
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"structure_string": "Li1 Ag1\n1.0\n3.192020 0.000000 0.000000\n0.000000 3.192020 0.000000\n0.000000 0.000000 3.192020\nLi Ag\n1 1\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Ag\n",
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{
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{
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"structure_string": "Zr12 Ni2 Sn4 H20\n1.0\n4.082373 -7.070878 0.000000\n4.082373 7.070878 0.000000\n0.000000 0.000000 7.367346\nZr Ni Sn H\n12 2 4 20\ndirect\n0.952528 0.368152 0.250000 Zr\n0.368152 0.952528 0.750000 Zr\n0.415624 0.047472 0.250000 Zr\n0.631848 0.584376 0.250000 Zr\n0.741442 0.000000 0.500000 Zr\n0.258558 0.258558 0.000000 Zr\n0.000000 0.741442 0.000000 Zr\n0.000000 0.741442 0.500000 Zr\n0.258558 0.258558 0.500000 Zr\n0.741442 0.000000 0.000000 Zr\n0.047472 0.415624 0.750000 Zr\n0.584376 0.631848 0.750000 Zr\n0.000000 0.000000 0.750000 Ni\n0.000000 0.000000 0.250000 Ni\n0.333333 0.666667 0.040436 Sn\n0.333333 0.666667 0.459564 Sn\n0.666667 0.333333 0.959564 Sn\n0.666667 0.333333 0.540436 Sn\n0.000000 0.000000 0.500000 H\n0.000000 0.000000 0.000000 H\n0.273279 0.000000 0.500000 H\n0.726721 0.726721 0.000000 H\n0.000000 0.273279 0.000000 H\n0.000000 0.273279 0.500000 H\n0.726721 0.726721 0.500000 H\n0.273279 0.000000 0.000000 H\n0.297115 0.401480 0.750000 H\n0.598520 0.895636 0.750000 H\n0.104364 0.702885 0.750000 H\n0.702885 0.104364 0.250000 H\n0.895636 0.598520 0.250000 H\n0.401480 0.297115 0.250000 H\n0.239258 0.121558 0.750000 H\n0.878442 0.117700 0.750000 H\n0.882300 0.760742 0.750000 H\n0.760742 0.882300 0.250000 H\n0.121558 0.239258 0.250000 H\n0.117700 0.878442 0.250000 H\n",
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{
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"structure_string": "Ca42 Zn8 Sb36\n1.0\n8.370420 8.753315 0.000000\n-8.370420 8.753315 0.000000\n0.000000 0.559195 17.160385\nCa Zn Sb\n42 8 36\ndirect\n0.927856 0.239891 0.648888 Ca\n0.239891 0.927856 0.648888 Ca\n0.072144 0.760109 0.351112 Ca\n0.760109 0.072144 0.351112 Ca\n0.923084 0.248145 0.854113 Ca\n0.248145 0.923084 0.854113 Ca\n0.076916 0.751855 0.145887 Ca\n0.751855 0.076916 0.145887 Ca\n0.991548 0.231341 0.422974 Ca\n0.231341 0.991548 0.422974 Ca\n0.008452 0.768659 0.577026 Ca\n0.768659 0.008452 0.577026 Ca\n0.744967 0.491024 0.943002 Ca\n0.491024 0.744967 0.943002 Ca\n0.255033 0.508976 0.056998 Ca\n0.508976 0.255033 0.056998 Ca\n0.820116 0.495432 0.564316 Ca\n0.495432 0.820116 0.564316 Ca\n0.179884 0.504568 0.435684 Ca\n0.504568 0.179884 0.435684 Ca\n0.925932 0.581516 0.756933 Ca\n0.581516 0.925932 0.756933 Ca\n0.074068 0.418484 0.243067 Ca\n0.418484 0.074068 0.243067 Ca\n0.996175 0.729620 0.942085 Ca\n0.729620 0.996175 0.942085 Ca\n0.003825 0.270380 0.057915 Ca\n0.270380 0.003825 0.057915 Ca\n0.258287 0.597288 0.843142 Ca\n0.597288 0.258287 0.843142 Ca\n0.741713 0.402712 0.156858 Ca\n0.402712 0.741713 0.156858 Ca\n0.321831 0.570643 0.617816 Ca\n0.570643 0.321831 0.617816 Ca\n0.678169 0.429357 0.382184 Ca\n0.429357 0.678169 0.382184 Ca\n0.253059 0.253059 0.581678 Ca\n0.746941 0.746941 0.418322 Ca\n0.264311 0.264311 0.905760 Ca\n0.735689 0.735689 0.094240 Ca\n0.591840 0.591840 0.745831 Ca\n0.408160 0.408160 0.254169 Ca\n0.144617 0.385212 0.752267 Zn\n0.385212 0.144617 0.752267 Zn\n0.855383 0.614788 0.247733 Zn\n0.614788 0.855383 0.247733 Zn\n0.999330 0.999330 0.202594 Zn\n0.000670 0.000670 0.797406 Zn\n0.154367 0.154367 0.242970 Zn\n0.845633 0.845633 0.757030 Zn\n0.050300 0.050300 0.565138 Sb\n0.949700 0.949700 0.434862 Sb\n0.061770 0.061770 0.942535 Sb\n0.938230 0.938230 0.057465 Sb\n0.424207 0.424207 0.463807 Sb\n0.575793 0.575793 0.536193 Sb\n0.463212 0.463212 0.923135 Sb\n0.536788 0.536788 0.076865 Sb\n0.761017 0.396753 0.743869 Sb\n0.396753 0.761017 0.743869 Sb\n0.238983 0.603247 0.256131 Sb\n0.603247 0.238983 0.256131 Sb\n0.059333 0.454356 0.901210 Sb\n0.454356 0.059333 0.901210 Sb\n0.940667 0.545644 0.098790 Sb\n0.545644 0.940667 0.098790 Sb\n0.073248 0.465201 0.610437 Sb\n0.465201 0.073248 0.610437 Sb\n0.926752 0.534799 0.389563 Sb\n0.534799 0.926752 0.389563 Sb\n0.071654 0.788463 0.759591 Sb\n0.788463 0.071654 0.759591 Sb\n0.928346 0.211537 0.240409 Sb\n0.211537 0.928346 0.240409 Sb\n0.153557 0.153557 0.746935 Sb\n0.846443 0.846443 0.253065 Sb\n0.248198 0.248198 0.372701 Sb\n0.751802 0.751802 0.627299 Sb\n0.379124 0.379124 0.741143 Sb\n0.620876 0.620876 0.258857 Sb\n0.739923 0.739923 0.883775 Sb\n0.260077 0.260077 0.116225 Sb\n0.754927 0.245073 0.500000 Sb\n0.245073 0.754927 0.500000 Sb\n0.755599 0.244401 0.000000 Sb\n0.244401 0.755599 0.000000 Sb\n",
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"elements": [
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],
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"density": 4.3516265595159815,
"density_atomic": 0.03419964680760002,
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"volume_molar": 17.608780563961055,
"formula_full": "Ca42 Zn8 Sb36",
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"updated_at": "2021-11-28T01:39:40.696000Z",
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},
{
"id": "mp-1214313",
"created_at": "2022-09-04T14:48:24.903973Z",
"structure_string": "Be12 Tl8 Zn8 F48\n1.0\n10.224723 0.000000 0.000000\n0.000000 10.224723 0.000000\n0.000000 0.000000 10.224723\nBe Tl Zn F\n12 8 8 48\ndirect\n0.019611 0.215282 0.375856 Be\n0.480389 0.784718 0.875856 Be\n0.980389 0.715282 0.124144 Be\n0.375856 0.019611 0.215282 Be\n0.519611 0.284718 0.624144 Be\n0.875856 0.480389 0.784718 Be\n0.124144 0.980389 0.715282 Be\n0.624144 0.519611 0.284718 Be\n0.215282 0.375856 0.019611 Be\n0.715282 0.124144 0.980389 Be\n0.284718 0.624144 0.519611 Be\n0.784718 0.875856 0.480389 Be\n0.048940 0.048940 0.048940 Tl\n0.451060 0.951060 0.548940 Tl\n0.951060 0.548940 0.451060 Tl\n0.548940 0.451060 0.951060 Tl\n0.816708 0.816708 0.816708 Tl\n0.683292 0.183292 0.316708 Tl\n0.183292 0.316708 0.683292 Tl\n0.316708 0.683292 0.183292 Tl\n0.334717 0.334717 0.334717 Zn\n0.165283 0.665283 0.834717 Zn\n0.665283 0.834717 0.165283 Zn\n0.834717 0.165283 0.665283 Zn\n0.598017 0.598017 0.598017 Zn\n0.901983 0.401983 0.098017 Zn\n0.401983 0.098017 0.901983 Zn\n0.098017 0.901983 0.401983 Zn\n0.012593 0.069067 0.329790 F\n0.487407 0.930933 0.829790 F\n0.987407 0.569067 0.170210 F\n0.329790 0.012593 0.069067 F\n0.512593 0.430933 0.670210 F\n0.829790 0.487407 0.930933 F\n0.170210 0.987407 0.569067 F\n0.670210 0.512593 0.430933 F\n0.069067 0.329790 0.012593 F\n0.569067 0.170210 0.987407 F\n0.430933 0.670210 0.512593 F\n0.930933 0.829790 0.487407 F\n0.266817 0.495912 0.437795 F\n0.233183 0.504088 0.937795 F\n0.733183 0.995912 0.062205 F\n0.437795 0.266817 0.495912 F\n0.766817 0.004088 0.562205 F\n0.937795 0.233183 0.504088 F\n0.062205 0.733183 0.995912 F\n0.562205 0.766817 0.004088 F\n0.495912 0.437795 0.266817 F\n0.995912 0.062205 0.733183 F\n0.004088 0.562205 0.766817 F\n0.504088 0.937795 0.233183 F\n0.045111 0.806043 0.230054 F\n0.454889 0.193957 0.730054 F\n0.954889 0.306043 0.269946 F\n0.230054 0.045111 0.806043 F\n0.545111 0.693957 0.769946 F\n0.730054 0.454889 0.193957 F\n0.269946 0.954889 0.306043 F\n0.769946 0.545111 0.693957 F\n0.806043 0.230054 0.045111 F\n0.306043 0.269946 0.954889 F\n0.693957 0.769946 0.545111 F\n0.193957 0.730054 0.454889 F\n0.163398 0.256178 0.401608 F\n0.336602 0.743822 0.901608 F\n0.836602 0.756178 0.098392 F\n0.401608 0.163398 0.256178 F\n0.663398 0.243822 0.598392 F\n0.901608 0.336602 0.743822 F\n0.098392 0.836602 0.756178 F\n0.598392 0.663398 0.243822 F\n0.256178 0.401608 0.163398 F\n0.756178 0.098392 0.836602 F\n0.243822 0.598392 0.663398 F\n0.743822 0.901608 0.336602 F\n",
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"formula_full": "Be12 Tl8 Zn8 F48",
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{
"id": "mp-1258028",
"created_at": "2022-09-04T14:48:30.029354Z",
"structure_string": "Zn2 Si4 Ni2 O12\n1.0\n5.192117 0.150933 1.229805\n1.486108 6.525717 0.519079\n0.213421 -0.129715 6.706872\nZn Si Ni O\n2 4 2 12\ndirect\n0.749901 0.236847 0.763284 Zn\n0.250113 0.763272 0.236889 Zn\n0.233875 0.218393 0.388403 Si\n0.266154 0.611601 0.781600 Si\n0.733793 0.388368 0.218441 Si\n0.766068 0.781627 0.611579 Si\n0.750356 0.901107 0.098453 Ni\n0.249934 0.098702 0.901367 Ni\n0.474704 0.330505 0.384125 O\n0.025086 0.615974 0.669652 O\n0.525161 0.669581 0.615834 O\n0.974771 0.383998 0.330419 O\n0.128824 0.138087 0.622198 O\n0.371014 0.377870 0.861975 O\n0.871052 0.861965 0.377732 O\n0.628881 0.622134 0.137985 O\n0.852092 0.205921 0.040299 O\n0.647848 0.959813 0.794026 O\n0.352289 0.040203 0.205974 O\n0.148081 0.794034 0.959768 O\n",
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"formula_full": "Zn2 Si4 Ni2 O12",
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},
{
"id": "mp-1044309",
"created_at": "2022-09-04T14:48:26.130452Z",
"structure_string": "Mg2 Ti2 V2 P6 O24\n1.0\n7.370362 -4.315726 0.000000\n7.370362 4.315726 0.000000\n4.843282 0.000000 7.034938\nMg Ti V P O\n2 2 2 6 24\ndirect\n0.001357 0.001357 0.001357 Mg\n0.501357 0.501357 0.501357 Mg\n0.855453 0.855453 0.855453 Ti\n0.355453 0.355453 0.355453 Ti\n0.642566 0.642566 0.642566 V\n0.142566 0.142566 0.142566 V\n0.248237 0.954461 0.545075 P\n0.954461 0.545075 0.248237 P\n0.545075 0.248237 0.954461 P\n0.454461 0.748237 0.045075 P\n0.045075 0.454461 0.748237 P\n0.748237 0.045075 0.454461 P\n0.683045 0.889033 0.495659 O\n0.495659 0.683045 0.889033 O\n0.086874 0.946051 0.742222 O\n0.889033 0.495659 0.683045 O\n0.183045 0.995659 0.389033 O\n0.407645 0.759176 0.562411 O\n0.946051 0.742222 0.086874 O\n0.759176 0.562411 0.407645 O\n0.618940 0.814072 0.997727 O\n0.562411 0.407645 0.759176 O\n0.259176 0.907645 0.062411 O\n0.997727 0.618940 0.814072 O\n0.995659 0.389033 0.183045 O\n0.742222 0.086874 0.946051 O\n0.446051 0.586874 0.242222 O\n0.389033 0.183045 0.995659 O\n0.242222 0.446051 0.586874 O\n0.062411 0.259176 0.907645 O\n0.586874 0.242222 0.446051 O\n0.814072 0.997727 0.618940 O\n0.118940 0.497727 0.314072 O\n0.907645 0.062411 0.259176 O\n0.497727 0.314072 0.118940 O\n0.314072 0.118940 0.497727 O\n",
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"formula_full": "Mg2 Ti2 V2 P6 O24",
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"updated_at": "2021-11-28T01:39:40.690000Z",
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}
]
}