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{
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{
"id": "mp-1246377",
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"structure_string": "Ca2 Mn2 N4\n1.0\n3.088633 0.000000 0.000000\n-1.544317 2.674934 0.000000\n0.000000 0.000000 10.645745\nCa Mn N\n2 2 4\ndirect\n0.666744 0.333487 0.250000 Ca\n0.333256 0.666513 0.750000 Ca\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.333377 0.666752 0.401886 N\n0.666623 0.333248 0.598114 N\n0.666623 0.333248 0.901886 N\n0.333377 0.666752 0.098114 N\n",
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{
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"structure_string": "Li8 Cu4 P4 O16\n1.0\n5.385370 0.000000 0.000000\n0.076917 6.218668 0.000000\n0.022970 0.063533 10.093832\nLi Cu P O\n8 4 4 16\ndirect\n0.152125 0.999018 0.252219 Li\n0.158446 0.000183 0.755176 Li\n0.327631 0.250788 0.501935 Li\n0.329773 0.244366 0.001664 Li\n0.673877 0.258053 0.755037 Li\n0.669689 0.247546 0.251171 Li\n0.847233 0.499296 0.003424 Li\n0.677597 0.747127 0.757901 Li\n0.804957 0.508945 0.499191 Cu\n0.656666 0.743807 0.259922 Cu\n0.343717 0.741959 0.496891 Cu\n0.335159 0.760757 0.000612 Cu\n0.826436 0.005456 0.997874 P\n0.831396 0.009436 0.505564 P\n0.176877 0.495676 0.753501 P\n0.172904 0.488728 0.246353 P\n0.827562 0.006575 0.351195 O\n0.102559 0.015050 0.556821 O\n0.825573 0.005817 0.843994 O\n0.096901 0.012554 0.053252 O\n0.680098 0.208199 0.557144 O\n0.682073 0.205196 0.051678 O\n0.316418 0.292176 0.807630 O\n0.317083 0.290150 0.302470 O\n0.177495 0.487351 0.092926 O\n0.897542 0.480406 0.293851 O\n0.179809 0.488503 0.599168 O\n0.904067 0.499550 0.805282 O\n0.287247 0.705438 0.295082 O\n0.314449 0.704862 0.796364 O\n0.701553 0.806116 0.565140 O\n0.705088 0.790917 0.046977 O\n",
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"formula_full": "Li8 Cu4 P4 O16",
"formula_reduced": "Li2CuPO4",
"formula_anonymous": "ABC2D4",
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"updated_at": "2021-11-28T01:36:21.153000Z",
"spacegroup": 1
},
{
"id": "mp-1045982",
"created_at": "2022-09-04T14:43:49.293880Z",
"structure_string": "Mg2 Fe9 O13\n1.0\n1.490475 5.072216 0.000000\n-1.490475 5.072216 0.000000\n0.000000 2.569092 16.926088\nMg Fe O\n2 9 13\ndirect\n0.786768 0.786768 0.229393 Mg\n0.213232 0.213232 0.770607 Mg\n0.500000 0.500000 0.500000 Fe\n0.350935 0.350935 0.044228 Fe\n0.649065 0.649065 0.955772 Fe\n0.251726 0.251726 0.415472 Fe\n0.748274 0.748274 0.584528 Fe\n0.063956 0.063956 0.131995 Fe\n0.936044 0.936044 0.868005 Fe\n0.012027 0.012027 0.324548 Fe\n0.987973 0.987973 0.675452 Fe\n0.000000 0.000000 0.000000 O\n0.147303 0.147303 0.228826 O\n0.852697 0.852697 0.771174 O\n0.712343 0.712343 0.066388 O\n0.287657 0.287657 0.933612 O\n0.408756 0.408756 0.146459 O\n0.591244 0.591244 0.853541 O\n0.364116 0.364116 0.313117 O\n0.635884 0.635884 0.686883 O\n0.622605 0.622605 0.393137 O\n0.377395 0.377395 0.606863 O\n0.858823 0.858823 0.461769 O\n0.141177 0.141177 0.538231 O\n",
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"elements": [
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"density": 4.926067855189797,
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"formula_full": "Mg2 Fe9 O13",
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"energy": -185.88676264,
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},
{
"id": "mp-862687",
"created_at": "2022-09-04T14:43:48.641764Z",
"structure_string": "Cu2 H12 N4 Cl4\n1.0\n3.820557 -5.253274 0.000000\n3.820557 5.253274 0.000000\n0.000000 0.000000 6.012120\nCu H N Cl\n2 12 4 4\ndirect\n0.112258 0.887742 0.250000 Cu\n0.887742 0.112258 0.750000 Cu\n0.530756 0.846095 0.886879 H\n0.530756 0.846095 0.613121 H\n0.670999 0.712466 0.750000 H\n0.712466 0.670999 0.250000 H\n0.846095 0.530756 0.386879 H\n0.846095 0.530756 0.113121 H\n0.153905 0.469244 0.886879 H\n0.153905 0.469244 0.613121 H\n0.287534 0.329001 0.750000 H\n0.329001 0.287534 0.250000 H\n0.469244 0.153905 0.386879 H\n0.469244 0.153905 0.113121 H\n0.626604 0.851793 0.750000 N\n0.851793 0.626604 0.250000 N\n0.148207 0.373396 0.750000 N\n0.373396 0.148207 0.250000 N\n0.112224 0.887776 0.750000 Cl\n0.339768 0.660232 0.250000 Cl\n0.660232 0.339768 0.750000 Cl\n0.887776 0.112224 0.250000 Cl\n",
"nsites": 22,
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"elements": [
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"density_atomic": 0.09116083784107219,
"volume": 241.33170033336373,
"volume_molar": 6.6060612238984335,
"formula_full": "Cu2 H12 N4 Cl4",
"formula_reduced": "CuH6(NCl)2",
"formula_anonymous": "AB2C2D6",
"energy": -103.99953464,
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},
{
"id": "mp-1212087",
"created_at": "2022-09-04T14:43:48.950327Z",
"structure_string": "Li4 Gd4 C16 O40\n1.0\n7.490878 0.000000 0.000000\n0.000000 9.575313 0.000000\n0.000000 2.914402 12.124505\nLi Gd C O\n4 4 16 40\ndirect\n0.300280 0.590105 0.301600 Li\n0.699720 0.409895 0.698400 Li\n0.300280 0.909895 0.698400 Li\n0.699720 0.090105 0.301600 Li\n0.772951 0.710792 0.255341 Gd\n0.227049 0.289208 0.744659 Gd\n0.772951 0.789208 0.744659 Gd\n0.227049 0.210792 0.255341 Gd\n0.833409 0.373810 0.277757 C\n0.166591 0.626190 0.722243 C\n0.833409 0.126190 0.722243 C\n0.166591 0.873810 0.277757 C\n0.874481 0.750000 0.000000 C\n0.125519 0.250000 0.000000 C\n0.668232 0.750000 0.000000 C\n0.331768 0.250000 0.000000 C\n0.372371 0.883840 0.286023 C\n0.627629 0.116160 0.713977 C\n0.372371 0.616160 0.713977 C\n0.627629 0.383840 0.286023 C\n0.777678 0.833063 0.479554 C\n0.222322 0.166937 0.520446 C\n0.777678 0.666937 0.520446 C\n0.222322 0.333063 0.479554 C\n0.564140 0.508405 0.278672 O\n0.435860 0.491595 0.721328 O\n0.564140 0.991595 0.721328 O\n0.435860 0.008405 0.278672 O\n0.949236 0.759748 0.088921 O\n0.050764 0.240252 0.911079 O\n0.949236 0.740252 0.911079 O\n0.050764 0.259748 0.088921 O\n0.592805 0.746575 0.091361 O\n0.407195 0.253425 0.908639 O\n0.592805 0.753425 0.908639 O\n0.407195 0.246575 0.091361 O\n0.772692 0.882710 0.375479 O\n0.227308 0.117290 0.624521 O\n0.772692 0.617290 0.624521 O\n0.227308 0.382710 0.375479 O\n0.261788 0.519141 0.125312 O\n0.738212 0.480859 0.874688 O\n0.261788 0.980859 0.874688 O\n0.738212 0.019141 0.125312 O\n0.777986 0.906339 0.551362 O\n0.222014 0.093661 0.448638 O\n0.777986 0.593661 0.448638 O\n0.222014 0.406339 0.551362 O\n0.458961 0.768023 0.296131 O\n0.541039 0.231977 0.703869 O\n0.458961 0.731977 0.703869 O\n0.541039 0.268023 0.296131 O\n0.901956 0.249486 0.293603 O\n0.098044 0.750514 0.706397 O\n0.901956 0.250514 0.706397 O\n0.098044 0.749486 0.293603 O\n0.737597 0.425348 0.974298 O\n0.262403 0.574652 0.025702 O\n0.737597 0.074652 0.025702 O\n0.262403 0.925348 0.974298 O\n0.915476 0.492445 0.252579 O\n0.084524 0.507555 0.747421 O\n0.915476 0.007555 0.747421 O\n0.084524 0.992445 0.252579 O\n",
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"elements": [
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"formula_full": "Li4 Gd4 C16 O40",
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{
"id": "mp-767140",
"created_at": "2022-09-04T14:43:49.283086Z",
"structure_string": "Sn8 P8 O28\n1.0\n6.986132 0.000000 0.000000\n0.000860 7.043897 0.000000\n0.006847 1.511273 12.929628\nSn P O\n8 8 28\ndirect\n0.909975 0.209499 0.864287 Sn\n0.745377 0.821016 0.649567 Sn\n0.666954 0.197461 0.138229 Sn\n0.660516 0.618719 0.377331 Sn\n0.339484 0.381281 0.622669 Sn\n0.333046 0.802539 0.861771 Sn\n0.254623 0.178984 0.350433 Sn\n0.090025 0.790501 0.135713 Sn\n0.832606 0.696920 0.915457 P\n0.816087 0.299444 0.587881 P\n0.768114 0.099403 0.400444 P\n0.576381 0.707582 0.099644 P\n0.423619 0.292418 0.900356 P\n0.231886 0.900597 0.599556 P\n0.183913 0.700556 0.412119 P\n0.167394 0.303080 0.084543 P\n0.997553 0.812787 0.958799 O\n0.992165 0.367500 0.640974 O\n0.911691 0.527050 0.866285 O\n0.912788 0.078288 0.314883 O\n0.888825 0.209839 0.484554 O\n0.698712 0.829217 0.845143 O\n0.700686 0.141643 0.653811 O\n0.701450 0.908458 0.460597 O\n0.703687 0.863621 0.138883 O\n0.705159 0.608687 0.014231 O\n0.678198 0.465642 0.548467 O\n0.602798 0.204405 0.959352 O\n0.599447 0.230201 0.362071 O\n0.529987 0.543466 0.180778 O\n0.470013 0.456534 0.819222 O\n0.400553 0.769799 0.637929 O\n0.397202 0.795595 0.040648 O\n0.321802 0.534358 0.451533 O\n0.294841 0.391313 0.985769 O\n0.296313 0.136379 0.861117 O\n0.298550 0.091542 0.539403 O\n0.299314 0.858357 0.346189 O\n0.301288 0.170783 0.154857 O\n0.111175 0.790161 0.515446 O\n0.087212 0.921712 0.685117 O\n0.088309 0.472950 0.133715 O\n0.007835 0.632500 0.359026 O\n0.002447 0.187213 0.041201 O\n",
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{
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"structure_string": "Zr3 Mn1 F6\n1.0\n-3.613422 -4.480510 2.186881\n-3.811411 4.551859 -2.644794\n-0.114128 3.546097 -7.821992\nZr Mn F\n3 1 6\ndirect\n0.000000 0.000000 0.500000 Zr\n0.500000 0.500000 0.000000 Zr\n0.000000 0.500000 0.000000 Zr\n0.000000 0.000000 0.000000 Mn\n0.751564 0.375860 0.778436 F\n0.248436 0.624139 0.221563 F\n0.890166 0.973351 0.710957 F\n0.109834 0.026649 0.289043 F\n0.725257 0.749136 0.104320 F\n0.274743 0.250864 0.895680 F\n",
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"formula_full": "Zr3 Mn1 F6",
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{
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"structure_string": "Tl2 Ni3 S2\n1.0\n4.892156 -2.769024 0.000000\n4.892156 2.769024 0.000000\n3.324852 0.000000 4.532773\nTl Ni S\n2 3 2\ndirect\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.500000 Ni\n0.500000 0.000000 0.000000 Ni\n0.000000 0.500000 0.000000 Ni\n0.727618 0.727618 0.727618 S\n0.272382 0.272382 0.272382 S\n",
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{
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"structure_string": "Li3 V1 Fe2 O6\n1.0\n1.500944 6.488469 0.000000\n-1.500944 6.488469 0.000000\n0.000000 1.438713 5.847723\nLi V Fe O\n3 1 2 6\ndirect\n0.000000 0.000000 0.000000 Li\n0.665083 0.665083 0.671513 Li\n0.334917 0.334917 0.328487 Li\n0.000000 0.000000 0.500000 V\n0.669026 0.669026 0.154972 Fe\n0.330974 0.330974 0.845028 Fe\n0.152389 0.152389 0.415635 O\n0.832626 0.832626 0.076491 O\n0.847611 0.847611 0.584365 O\n0.499603 0.499603 0.724531 O\n0.500397 0.500397 0.275469 O\n0.167374 0.167374 0.923509 O\n",
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{
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}