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{
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{
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"structure_string": "Zn2 H2 I2 O8\n1.0\n-5.483664 0.000000 0.276311\n-2.741832 5.885242 0.138155\n0.359068 0.000000 -6.411321\nZn H I O\n2 2 2 8\ndirect\n0.548819 0.915868 0.364264 Zn\n0.464688 0.084132 0.864264 Zn\n0.749626 0.120687 0.606034 H\n0.870314 0.879313 0.106034 H\n0.937396 0.368476 0.134653 I\n0.305872 0.631524 0.634653 I\n0.144523 0.077097 0.231020 O\n0.221620 0.922903 0.731020 O\n0.653261 0.331101 0.998668 O\n0.984362 0.668899 0.498668 O\n0.126764 0.367310 0.912681 O\n0.494074 0.632690 0.412681 O\n0.563945 0.136390 0.584680 O\n0.700335 0.863610 0.084680 O\n",
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"formula_full": "Zn2 H2 I2 O8",
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{
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"structure_string": "Ta1 Cu3 Se4\n1.0\n5.712109 0.000000 0.000000\n0.000000 5.712109 0.000000\n0.000000 0.000000 5.712109\nTa Cu Se\n1 3 4\ndirect\n0.000000 0.000000 0.000000 Ta\n0.500000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.000000 0.500000 0.000000 Cu\n0.248956 0.248956 0.248956 Se\n0.751044 0.751044 0.248956 Se\n0.751044 0.248956 0.751044 Se\n0.248956 0.751044 0.751044 Se\n",
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{
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"created_at": "2022-09-04T14:40:23.428502Z",
"structure_string": "Zr6 Ga2 Ni1\n1.0\n3.917297 -6.784957 0.000000\n3.917297 6.784957 0.000000\n0.000000 0.000000 3.403651\nZr Ga Ni\n6 2 1\ndirect\n0.254688 0.000000 0.500000 Zr\n0.000000 0.254688 0.500000 Zr\n0.745312 0.745312 0.500000 Zr\n0.595863 0.000000 0.000000 Zr\n0.000000 0.595863 0.000000 Zr\n0.404137 0.404137 0.000000 Zr\n0.333333 0.666667 0.500000 Ga\n0.666667 0.333333 0.500000 Ga\n0.000000 0.000000 0.000000 Ni\n",
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{
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"structure_string": "Ca3 Al7 Ag2\n1.0\n9.108244 -2.818527 0.000000\n9.108244 2.818527 0.000000\n8.236056 0.000000 4.803288\nCa Al Ag\n3 7 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.143290 0.143290 0.143290 Ca\n0.856710 0.856710 0.856710 Ca\n0.414394 0.414394 0.923693 Al\n0.923693 0.414394 0.414394 Al\n0.500000 0.500000 0.500000 Al\n0.585606 0.585606 0.076307 Al\n0.414394 0.923693 0.414394 Al\n0.076307 0.585606 0.585606 Al\n0.585606 0.076307 0.585606 Al\n0.664329 0.664329 0.664329 Ag\n0.335671 0.335671 0.335671 Ag\n",
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{
"id": "mp-706235",
"created_at": "2022-09-04T14:40:23.379177Z",
"structure_string": "Na4 Ca8 V12 Zn8 O48\n1.0\n-6.298058 6.298058 6.300059\n6.298058 -6.298058 6.300059\n6.298058 6.298058 -6.300059\nNa Ca V Zn O\n4 8 12 8 48\ndirect\n0.000000 0.500000 0.500000 Na\n0.250000 0.250000 0.000000 Na\n0.500000 0.000000 0.500000 Na\n0.750000 0.750000 0.000000 Na\n0.001767 0.375000 0.126767 Ca\n0.125000 0.998233 0.373233 Ca\n0.501767 0.375000 0.626767 Ca\n0.125000 0.498233 0.873233 Ca\n0.248233 0.875000 0.873233 Ca\n0.625000 0.751767 0.626767 Ca\n0.748233 0.875000 0.373233 Ca\n0.625000 0.251767 0.126767 Ca\n0.000000 0.000000 0.000000 V\n0.999553 0.875000 0.624553 V\n0.125000 0.249553 0.624553 V\n0.250447 0.375000 0.375447 V\n0.125000 0.749553 0.124553 V\n0.250000 0.750000 0.500000 V\n0.500000 0.500000 0.000000 V\n0.499553 0.875000 0.124553 V\n0.625000 0.000447 0.875447 V\n0.625000 0.500447 0.375447 V\n0.750447 0.375000 0.875447 V\n0.750000 0.250000 0.500000 V\n0.875000 0.125000 0.250000 Zn\n0.875000 0.625000 0.250000 Zn\n0.875000 0.125000 0.750000 Zn\n0.875000 0.625000 0.750000 Zn\n0.375000 0.625000 0.750000 Zn\n0.375000 0.125000 0.750000 Zn\n0.375000 0.625000 0.250000 Zn\n0.375000 0.125000 0.250000 Zn\n0.980927 0.742952 0.162014 O\n0.892720 0.334127 0.870810 O\n0.988678 0.139435 0.958902 O\n0.970225 0.011322 0.150757 O\n0.963317 0.834127 0.441407 O\n0.978090 0.107280 0.441407 O\n0.068913 0.330938 0.337986 O\n0.286683 0.228090 0.370810 O\n0.257048 0.419062 0.237975 O\n0.165873 0.607280 0.129190 O\n0.181087 0.019073 0.762025 O\n0.889435 0.430533 0.650757 O\n0.069467 0.610565 0.349243 O\n0.080938 0.242952 0.762025 O\n0.271910 0.213317 0.629190 O\n0.169062 0.431087 0.662014 O\n0.180533 0.029775 0.041098 O\n0.992952 0.730927 0.662014 O\n0.269073 0.931087 0.262025 O\n0.392720 0.521910 0.558593 O\n0.389435 0.738678 0.458902 O\n0.261322 0.720225 0.650757 O\n0.470225 0.319467 0.958902 O\n0.084127 0.713317 0.941407 O\n0.665873 0.536683 0.558593 O\n0.279775 0.930533 0.541098 O\n0.488678 0.529775 0.849243 O\n0.360565 0.511322 0.041098 O\n0.357280 0.728090 0.941407 O\n0.480927 0.318913 0.237975 O\n0.757048 0.519073 0.837986 O\n0.569467 0.220225 0.458902 O\n0.580938 0.818913 0.837986 O\n0.478090 0.036683 0.870810 O\n0.669062 0.007048 0.737975 O\n0.680533 0.639435 0.150757 O\n0.860565 0.819467 0.849243 O\n0.568913 0.230927 0.737975 O\n0.584127 0.642720 0.370810 O\n0.492952 0.830938 0.262025 O\n0.463317 0.021910 0.129190 O\n0.681087 0.919062 0.162014 O\n0.771910 0.142720 0.058593 O\n0.786683 0.415873 0.058593 O\n0.779775 0.238678 0.349243 O\n0.761322 0.110565 0.541098 O\n0.857280 0.915873 0.629190 O\n0.769073 0.507048 0.337986 O\n",
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{
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"structure_string": "Sm4 As4 O8\n1.0\n6.549419 0.000000 0.000000\n0.000000 6.549419 0.000000\n-3.274710 -3.274710 5.884374\nSm As O\n4 4 8\ndirect\n0.625000 0.875000 0.250000 Sm\n0.625000 0.375000 0.250000 Sm\n0.625000 0.375000 0.750000 Sm\n0.125000 0.375000 0.750000 Sm\n0.125000 0.375000 0.250000 As\n0.125000 0.875000 0.250000 As\n0.125000 0.875000 0.750000 As\n0.625000 0.875000 0.750000 As\n0.417918 0.172056 0.341388 O\n0.923470 0.169331 0.341388 O\n0.419331 0.167918 0.841388 O\n0.832082 0.577944 0.158612 O\n0.422056 0.673470 0.841388 O\n0.326530 0.580669 0.158612 O\n0.830669 0.582082 0.658612 O\n0.827944 0.076530 0.658612 O\n",
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{
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"structure_string": "Cd8 H24 N8 O40\n1.0\n7.141493 0.000000 0.000000\n0.000000 9.036228 0.000000\n0.000000 0.000000 13.722549\nCd H N O\n8 24 8 40\ndirect\n0.645322 0.495798 0.741471 Cd\n0.354678 0.004202 0.241471 Cd\n0.854678 0.995798 0.258529 Cd\n0.145322 0.504202 0.758529 Cd\n0.354678 0.504202 0.258529 Cd\n0.645322 0.995798 0.758529 Cd\n0.145322 0.004202 0.741471 Cd\n0.854678 0.495798 0.241471 Cd\n0.382764 0.602214 0.592356 H\n0.617236 0.897786 0.092356 H\n0.117236 0.102214 0.407644 H\n0.882764 0.397786 0.907644 H\n0.617236 0.397786 0.407644 H\n0.382764 0.102214 0.907644 H\n0.882764 0.897786 0.592356 H\n0.117236 0.602214 0.092356 H\n0.393137 0.728371 0.676721 H\n0.606863 0.771629 0.176721 H\n0.106863 0.228371 0.323279 H\n0.893137 0.271629 0.823279 H\n0.606863 0.271629 0.323279 H\n0.393137 0.228371 0.823279 H\n0.893137 0.771629 0.676721 H\n0.106863 0.728371 0.176721 H\n0.406922 0.407180 0.893354 H\n0.593078 0.092820 0.393354 H\n0.093078 0.907180 0.106646 H\n0.906922 0.592820 0.606646 H\n0.593078 0.592820 0.106646 H\n0.406922 0.907180 0.606646 H\n0.906922 0.092820 0.893354 H\n0.093078 0.407180 0.393354 H\n0.633516 0.747712 0.918019 N\n0.366484 0.752288 0.418019 N\n0.866484 0.247712 0.081981 N\n0.133516 0.252288 0.581981 N\n0.366484 0.252288 0.081981 N\n0.633516 0.247712 0.581981 N\n0.133516 0.752288 0.918019 N\n0.866484 0.747712 0.418019 N\n0.619372 0.874445 0.956646 O\n0.380628 0.625555 0.456646 O\n0.880628 0.374445 0.043354 O\n0.119372 0.125555 0.543354 O\n0.380628 0.125555 0.043354 O\n0.619372 0.374445 0.543354 O\n0.119372 0.625555 0.956646 O\n0.880628 0.874445 0.456646 O\n0.626890 0.629581 0.965448 O\n0.373110 0.870419 0.465448 O\n0.873110 0.129581 0.034552 O\n0.126890 0.370419 0.534552 O\n0.373110 0.370419 0.034552 O\n0.626890 0.129581 0.534552 O\n0.126890 0.870419 0.965448 O\n0.873110 0.629581 0.465448 O\n0.656444 0.742015 0.824164 O\n0.343556 0.757985 0.324164 O\n0.843556 0.242015 0.175836 O\n0.156444 0.257985 0.675836 O\n0.343556 0.257985 0.175836 O\n0.656444 0.242015 0.675836 O\n0.156444 0.757985 0.824164 O\n0.843556 0.742015 0.324164 O\n0.389082 0.612279 0.664469 O\n0.610918 0.887721 0.164469 O\n0.110918 0.112279 0.335531 O\n0.889082 0.387721 0.835531 O\n0.610918 0.387721 0.335531 O\n0.389082 0.112279 0.835531 O\n0.889082 0.887721 0.664469 O\n0.110918 0.612279 0.164469 O\n0.399964 0.391194 0.822169 O\n0.600036 0.108806 0.322169 O\n0.100036 0.891194 0.177831 O\n0.899964 0.608806 0.677831 O\n0.600036 0.608806 0.177831 O\n0.399964 0.891194 0.677831 O\n0.899964 0.108806 0.822169 O\n0.100036 0.391194 0.322169 O\n",
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"elements": [
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"N",
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],
"chemical_system": "Cd-H-N-O",
"density": 3.141844302203358,
"density_atomic": 0.09033977436629692,
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"volume_molar": 6.666101174419892,
"formula_full": "Cd8 H24 N8 O40",
"formula_reduced": "CdH3NO5",
"formula_anonymous": "ABC3D5",
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"updated_at": "2021-11-28T01:34:50.178000Z",
"spacegroup": 61
},
{
"id": "mp-1075610",
"created_at": "2022-09-04T14:40:23.448439Z",
"structure_string": "Mg10 Si18\n1.0\n5.488361 0.000000 0.000000\n2.705524 6.630291 0.000000\n1.104500 2.672991 13.462014\nMg Si\n10 18\ndirect\n0.862199 0.719853 0.679015 Mg\n0.894127 0.280697 0.418075 Mg\n0.476497 0.565306 0.551164 Mg\n0.380156 0.311577 0.417832 Mg\n0.246941 0.978883 0.615313 Mg\n0.861809 0.839255 0.446755 Mg\n0.311823 0.661704 0.133592 Mg\n0.956464 0.424518 0.870087 Mg\n0.621875 0.941753 0.151011 Mg\n0.546343 0.172465 0.922584 Mg\n0.774756 0.282643 0.058114 Si\n0.434536 0.582896 0.945540 Si\n0.098545 0.953526 0.255065 Si\n0.841735 0.259539 0.719401 Si\n0.533554 0.644239 0.322066 Si\n0.295629 0.274592 0.719513 Si\n0.213549 0.285808 0.229747 Si\n0.513674 0.888154 0.829486 Si\n0.984836 0.623886 0.291856 Si\n0.028641 0.442387 0.563404 Si\n0.973546 0.886337 0.831731 Si\n0.107546 0.983834 0.974469 Si\n0.670344 0.260454 0.237157 Si\n0.410891 0.574809 0.764704 Si\n0.158110 0.383943 0.049534 Si\n0.792446 0.726102 0.997523 Si\n0.683432 0.117956 0.593104 Si\n0.326075 0.932864 0.411964 Si\n",
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"formula_full": "Mg10 Si18",
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{
"id": "mp-863021",
"created_at": "2022-09-04T14:40:23.550566Z",
"structure_string": "Ba2 Sc2 O5\n1.0\n4.186563 0.000000 0.000000\n0.000000 4.186563 0.000000\n0.000000 0.000000 8.307154\nBa Sc O\n2 2 5\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Ba\n0.500000 0.500000 0.261341 Sc\n0.500000 0.500000 0.738659 Sc\n0.500000 0.000000 0.220696 O\n0.500000 0.000000 0.779304 O\n0.000000 0.500000 0.220696 O\n0.000000 0.500000 0.779304 O\n0.500000 0.500000 0.500000 O\n",
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{
"id": "mp-567713",
"created_at": "2022-09-04T14:40:26.666188Z",
"structure_string": "Nb3 Te1 I7\n1.0\n3.867157 -6.698113 0.000000\n3.867157 6.698113 0.000000\n0.000000 0.000000 7.245336\nNb Te I\n3 1 7\ndirect\n0.264780 0.132390 0.498608 Nb\n0.867610 0.132390 0.498608 Nb\n0.867610 0.735220 0.498608 Nb\n0.000000 0.000000 0.211209 Te\n0.665158 0.832579 0.754797 I\n0.499236 0.998472 0.285507 I\n0.167421 0.832579 0.754797 I\n0.001528 0.500764 0.285507 I\n0.666667 0.333333 0.701654 I\n0.167421 0.334842 0.754797 I\n0.499236 0.500764 0.285507 I\n",
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],
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"density": 5.727549050157333,
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"formula_full": "Nb3 Te1 I7",
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]
}