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{
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{
"id": "mp-1935",
"created_at": "2022-09-04T14:39:09.234596Z",
"structure_string": "Ba4 Mg8\n1.0\n3.333021 -5.772962 0.000000\n3.333021 5.772962 0.000000\n0.000000 0.000000 10.588289\nBa Mg\n4 8\ndirect\n0.333333 0.666667 0.443115 Ba\n0.666667 0.333333 0.943115 Ba\n0.666667 0.333333 0.556885 Ba\n0.333333 0.666667 0.056885 Ba\n0.161353 0.322706 0.750000 Mg\n0.838647 0.161353 0.250000 Mg\n0.322706 0.161353 0.250000 Mg\n0.677294 0.838647 0.750000 Mg\n0.000000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.838647 0.677294 0.250000 Mg\n0.161353 0.838647 0.750000 Mg\n",
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{
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"structure_string": "Li8 V2 O8 F2\n1.0\n4.306906 3.023832 0.000000\n-4.306906 3.023832 0.000000\n0.000000 0.110082 8.970413\nLi V O F\n8 2 8 2\ndirect\n0.123854 0.362419 0.578309 Li\n0.886779 0.254580 0.251476 Li\n0.155546 0.531964 0.958196 Li\n0.531964 0.155546 0.458196 Li\n0.362419 0.123854 0.078309 Li\n0.741624 0.943226 0.964527 Li\n0.254580 0.886779 0.751476 Li\n0.943226 0.741624 0.464527 Li\n0.641470 0.461312 0.772325 V\n0.461312 0.641470 0.272325 V\n0.700614 0.901242 0.368174 O\n0.415846 0.766108 0.097711 O\n0.358008 0.560111 0.753847 O\n0.157207 0.536855 0.371607 O\n0.766108 0.415846 0.597711 O\n0.560111 0.358008 0.253847 O\n0.901242 0.700614 0.868174 O\n0.536855 0.157207 0.871607 O\n0.030345 0.197741 0.065547 F\n0.197741 0.030345 0.565547 F\n",
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},
{
"id": "mp-1112542",
"created_at": "2022-09-04T14:39:09.243236Z",
"structure_string": "Cs2 Tl2 I6\n1.0\n0.000000 6.315359 6.315359\n6.315359 0.000000 6.315359\n6.315359 6.315359 0.000000\nCs Tl I\n2 2 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Tl\n0.757619 0.242381 0.242381 I\n0.242381 0.242381 0.757619 I\n0.242381 0.757619 0.757619 I\n0.242381 0.757619 0.242381 I\n0.757619 0.242381 0.757619 I\n0.757619 0.757619 0.242381 I\n",
"nsites": 10,
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"elements": [
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"volume": 503.7605164840436,
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"formula_full": "Cs2 Tl2 I6",
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"updated_at": "2021-11-28T01:34:42.167000Z",
"spacegroup": 225
},
{
"id": "mp-1196647",
"created_at": "2022-09-04T14:39:09.244674Z",
"structure_string": "Nd26 Mg4 Si8 B16 O86\n1.0\n16.097783 0.000000 0.000000\n0.000000 9.322977 0.000000\n0.000000 3.328616 11.454477\nNd Mg Si B O\n26 4 8 16 86\ndirect\n0.627073 0.321410 0.637994 Nd\n0.127073 0.678590 0.362006 Nd\n0.372927 0.678590 0.362006 Nd\n0.872927 0.321410 0.637994 Nd\n0.369328 0.822048 0.644494 Nd\n0.869328 0.177952 0.355506 Nd\n0.630672 0.177952 0.355506 Nd\n0.130672 0.822048 0.644494 Nd\n0.250000 0.053717 0.361973 Nd\n0.750000 0.946283 0.638027 Nd\n0.250000 0.461423 0.651586 Nd\n0.750000 0.538577 0.348414 Nd\n0.421766 0.142219 0.800437 Nd\n0.921766 0.857781 0.199563 Nd\n0.578234 0.857781 0.199563 Nd\n0.078234 0.142219 0.800437 Nd\n0.413648 0.358868 0.217273 Nd\n0.913648 0.641132 0.782727 Nd\n0.586352 0.641132 0.782727 Nd\n0.086352 0.358868 0.217273 Nd\n0.393261 0.739387 0.003316 Nd\n0.893261 0.260613 0.996684 Nd\n0.606739 0.260613 0.996684 Nd\n0.106739 0.739387 0.003316 Nd\n0.250000 0.271830 0.012260 Nd\n0.750000 0.728170 0.987740 Nd\n0.417311 0.245719 0.508842 Mg\n0.917311 0.754281 0.491158 Mg\n0.582689 0.754281 0.491158 Mg\n0.082689 0.245719 0.508842 Mg\n0.404527 0.042233 0.114325 Si\n0.904527 0.957767 0.885675 Si\n0.595473 0.957767 0.885675 Si\n0.095473 0.042233 0.114325 Si\n0.410572 0.464711 0.879471 Si\n0.910572 0.535289 0.120529 Si\n0.589428 0.535289 0.120529 Si\n0.089428 0.464711 0.879471 Si\n0.532791 0.990553 0.610084 B\n0.032791 0.009447 0.389916 B\n0.467209 0.009447 0.389916 B\n0.967209 0.990553 0.610084 B\n0.467429 0.492356 0.610138 B\n0.967429 0.507644 0.389862 B\n0.532571 0.507644 0.389862 B\n0.032571 0.492356 0.610138 B\n0.250000 0.142128 0.621048 B\n0.750000 0.857872 0.378952 B\n0.250000 0.870055 0.858161 B\n0.750000 0.129945 0.141839 B\n0.250000 0.528325 0.182782 B\n0.750000 0.471675 0.817218 B\n0.250000 0.350886 0.404565 B\n0.750000 0.649114 0.595435 B\n0.416797 0.861121 0.173954 O\n0.916797 0.138879 0.826046 O\n0.583203 0.138879 0.826046 O\n0.083203 0.861121 0.173954 O\n0.472025 0.160497 0.380435 O\n0.972025 0.839503 0.619565 O\n0.527975 0.839503 0.619565 O\n0.027975 0.160497 0.380435 O\n0.396147 0.924734 0.426239 O\n0.896147 0.075266 0.573761 O\n0.603853 0.075266 0.573761 O\n0.103853 0.924734 0.426239 O\n0.427787 0.645004 0.820617 O\n0.927787 0.354996 0.179383 O\n0.572213 0.354996 0.179383 O\n0.072213 0.645004 0.820617 O\n0.327216 0.919795 0.810879 O\n0.827216 0.080205 0.189121 O\n0.672784 0.080205 0.189121 O\n0.172784 0.919795 0.810879 O\n0.471622 0.338553 0.629990 O\n0.971622 0.661447 0.370010 O\n0.528378 0.661447 0.370010 O\n0.028378 0.338553 0.629990 O\n0.604499 0.424201 0.420306 O\n0.104499 0.575799 0.579694 O\n0.395501 0.575799 0.579694 O\n0.895501 0.424201 0.420306 O\n0.455597 0.443599 0.383472 O\n0.955597 0.556401 0.616528 O\n0.544403 0.556401 0.616528 O\n0.044403 0.443599 0.383472 O\n0.250000 0.019197 0.576272 O\n0.750000 0.980803 0.423728 O\n0.458758 0.053380 0.633129 O\n0.958758 0.946620 0.366871 O\n0.541242 0.946620 0.366871 O\n0.041242 0.053380 0.633129 O\n0.347301 0.131985 0.188798 O\n0.847301 0.868015 0.811202 O\n0.652699 0.868015 0.811202 O\n0.152699 0.131985 0.188798 O\n0.322034 0.214183 0.639197 O\n0.822034 0.785817 0.360803 O\n0.677966 0.785817 0.360803 O\n0.177966 0.214183 0.639197 O\n0.673693 0.409596 0.804636 O\n0.173693 0.590404 0.195364 O\n0.326307 0.590404 0.195364 O\n0.826307 0.409596 0.804636 O\n0.339641 0.374567 0.824703 O\n0.839641 0.625433 0.175297 O\n0.660359 0.625433 0.175297 O\n0.160359 0.374567 0.824703 O\n0.250000 0.483545 0.434643 O\n0.750000 0.516455 0.565357 O\n0.322185 0.277038 0.389981 O\n0.822185 0.722962 0.610019 O\n0.677815 0.722962 0.610019 O\n0.177815 0.277038 0.389981 O\n0.377842 0.451334 0.012524 O\n0.877842 0.548666 0.987476 O\n0.622158 0.548666 0.987476 O\n0.122158 0.451334 0.012524 O\n0.499778 0.384797 0.871876 O\n0.999778 0.615203 0.128124 O\n0.500222 0.615203 0.128124 O\n0.000222 0.384797 0.871876 O\n0.500978 0.102789 0.099346 O\n0.000978 0.897211 0.900654 O\n0.499022 0.897211 0.900654 O\n0.999022 0.102789 0.099346 O\n0.250000 0.820333 0.320000 O\n0.750000 0.179667 0.680000 O\n0.250000 0.687833 0.687113 O\n0.750000 0.312167 0.312887 O\n0.250000 0.387762 0.166126 O\n0.750000 0.612238 0.833874 O\n0.355150 0.077061 0.988844 O\n0.855150 0.922939 0.011156 O\n0.644850 0.922939 0.011156 O\n0.144850 0.077061 0.988844 O\n0.250000 0.758197 0.963944 O\n0.750000 0.241803 0.036056 O\n0.750000 0.227647 0.546574 O\n0.250000 0.772353 0.453426 O\n",
"nsites": 140,
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"B",
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"density": 5.429702553759078,
"density_atomic": 0.08143893574127309,
"volume": 1719.0794394068719,
"volume_molar": 7.394670258378623,
"formula_full": "Nd26 Mg4 Si8 B16 O86",
"formula_reduced": "Nd13Mg2Si4B8O43",
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"spacegroup": 11
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{
"id": "mp-691",
"created_at": "2022-09-04T14:39:09.249306Z",
"structure_string": "Sn4 Se4\n1.0\n4.219403 0.000000 0.000000\n0.000000 4.524019 0.000000\n0.000000 0.000000 11.789801\nSn Se\n4 4\ndirect\n0.250000 0.400280 0.621878 Sn\n0.750000 0.599720 0.378122 Sn\n0.750000 0.900280 0.878122 Sn\n0.250000 0.099720 0.121878 Sn\n0.250000 0.014384 0.355145 Se\n0.750000 0.985616 0.644855 Se\n0.750000 0.514384 0.144855 Se\n0.250000 0.485616 0.855145 Se\n",
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"volume": 225.05149498313725,
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"formula_full": "Sn4 Se4",
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{
"id": "mp-1023121",
"created_at": "2022-09-04T14:39:09.251679Z",
"structure_string": "Cs2 Mg12 Mn2\n1.0\n5.357162 0.000000 0.000000\n0.000000 6.822142 0.000000\n0.000000 0.000000 11.706535\nCs Mg Mn\n2 12 2\ndirect\n0.500000 0.500000 0.834169 Cs\n0.500000 0.000000 0.334169 Cs\n0.500000 0.246673 0.081514 Mg\n0.500000 0.753327 0.081514 Mg\n0.000000 0.220474 0.920071 Mg\n0.000000 0.779526 0.920071 Mg\n0.000000 0.500000 0.171438 Mg\n0.000000 0.500000 0.651342 Mg\n0.500000 0.746673 0.581514 Mg\n0.500000 0.253327 0.581514 Mg\n0.000000 0.720474 0.420071 Mg\n0.000000 0.279526 0.420071 Mg\n0.000000 0.000000 0.671438 Mg\n0.000000 0.000000 0.151342 Mg\n0.500000 0.500000 0.339910 Mn\n0.500000 0.000000 0.839910 Mn\n",
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"formula_full": "Cs2 Mg12 Mn2",
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{
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{
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"structure_string": "Mn3 As1 N1\n1.0\n3.826193 0.000000 0.000000\n0.000000 3.826193 0.000000\n0.000000 0.000000 3.826193\nMn As N\n3 1 1\ndirect\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 As\n0.000000 0.000000 0.000000 N\n",
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{
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"structure_string": "Rb2 Mg12 Cd2\n1.0\n5.411857 0.000000 0.000000\n0.000000 6.909162 0.000000\n0.000000 0.000000 11.796745\nRb Mg Cd\n2 12 2\ndirect\n0.000000 0.000000 0.168156 Rb\n0.000000 0.500000 0.668156 Rb\n0.000000 0.245426 0.418604 Mg\n0.000000 0.754574 0.418604 Mg\n0.000000 0.000000 0.662163 Mg\n0.500000 0.227266 0.574989 Mg\n0.500000 0.772734 0.574989 Mg\n0.500000 0.000000 0.833406 Mg\n0.000000 0.745426 0.918604 Mg\n0.000000 0.254574 0.918604 Mg\n0.000000 0.500000 0.162163 Mg\n0.500000 0.727266 0.074989 Mg\n0.500000 0.272734 0.074989 Mg\n0.500000 0.500000 0.333406 Mg\n0.500000 0.000000 0.349089 Cd\n0.500000 0.500000 0.849089 Cd\n",
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"formula_full": "K16 Ge4 P16 Se48",
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{
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"structure_string": "Cd2 H18 C6 N2 Cl6\n1.0\n4.648560 -8.051542 0.000000\n4.648560 8.051542 0.000000\n0.000000 0.000000 6.826669\nCd H C N Cl\n2 18 6 2 6\ndirect\n0.000000 0.000000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.270688 0.854381 0.250000 H\n0.583693 0.729312 0.250000 H\n0.145619 0.416307 0.250000 H\n0.729312 0.145619 0.750000 H\n0.416307 0.270688 0.750000 H\n0.854381 0.583693 0.750000 H\n0.459484 0.899585 0.378273 H\n0.440101 0.540516 0.378273 H\n0.100415 0.559899 0.378273 H\n0.540516 0.100415 0.878273 H\n0.559899 0.459484 0.878273 H\n0.899585 0.440101 0.878273 H\n0.540516 0.100415 0.621727 H\n0.559899 0.459484 0.621727 H\n0.899585 0.440101 0.621727 H\n0.459484 0.899585 0.121727 H\n0.440101 0.540516 0.121727 H\n0.100415 0.559899 0.121727 H\n0.379927 0.839044 0.250000 C\n0.459117 0.620073 0.250000 C\n0.160956 0.540883 0.250000 C\n0.620073 0.160956 0.750000 C\n0.540883 0.379927 0.750000 C\n0.839044 0.459117 0.750000 C\n0.333333 0.666667 0.250000 N\n0.666667 0.333333 0.750000 N\n0.848141 0.104728 0.250000 Cl\n0.256587 0.151859 0.250000 Cl\n0.895272 0.743413 0.250000 Cl\n0.151859 0.895272 0.750000 Cl\n0.743413 0.848141 0.750000 Cl\n0.104728 0.256587 0.750000 Cl\n",
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{
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}