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{
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{
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"created_at": "2022-09-04T14:47:57.492045Z",
"structure_string": "Yb2 Al3 Ga1\n1.0\n4.898222 -2.790204 0.000000\n4.898222 2.790204 0.000000\n3.308821 0.000000 4.563937\nYb Al Ga\n2 3 1\ndirect\n0.125469 0.125469 0.125469 Yb\n0.874531 0.874531 0.874531 Yb\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.500000 0.500000 0.500000 Ga\n",
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{
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"structure_string": "Sr4 Sn2 O8\n1.0\n2.899967 -6.290473 0.000000\n2.899967 6.290473 0.000000\n0.000000 0.000000 5.919036\nSr Sn O\n4 2 8\ndirect\n0.147216 0.852784 0.485404 Sr\n0.852784 0.147216 0.514596 Sr\n0.352784 0.647216 0.985404 Sr\n0.647216 0.352784 0.014596 Sr\n0.500000 0.500000 0.500000 Sn\n0.000000 0.000000 0.000000 Sn\n0.336821 0.663179 0.557197 O\n0.663179 0.336821 0.442803 O\n0.163179 0.836821 0.057197 O\n0.836821 0.163179 0.942803 O\n0.228352 0.271648 0.250000 O\n0.271648 0.228352 0.750000 O\n0.728352 0.771648 0.250000 O\n0.771648 0.728352 0.750000 O\n",
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},
{
"id": "mp-1220593",
"created_at": "2022-09-04T14:47:57.494281Z",
"structure_string": "Nd2 Fe20 Si2 C1\n1.0\n-0.003870 0.018756 6.395333\n-5.019763 5.099769 3.215056\n-5.000647 -5.084578 -3.209227\nNd Fe Si C\n2 20 2 1\ndirect\n0.374525 0.750254 0.253429 Nd\n0.625475 0.249746 0.746571 Nd\n0.178671 0.582492 0.825819 Fe\n0.434715 0.323992 0.080088 Fe\n0.271438 0.419997 0.332409 Fe\n0.857262 0.833617 0.918122 Fe\n0.193057 0.166929 0.421921 Fe\n0.438027 0.919985 0.670720 Fe\n0.257421 0.676400 0.576894 Fe\n0.858218 0.078011 0.174906 Fe\n0.821329 0.417508 0.174181 Fe\n0.565285 0.676008 0.919912 Fe\n0.728562 0.580003 0.667591 Fe\n0.142738 0.166383 0.081878 Fe\n0.806943 0.833071 0.578079 Fe\n0.561973 0.080015 0.329280 Fe\n0.742579 0.323600 0.423106 Fe\n0.141782 0.921989 0.825094 Fe\n0.122835 0.247748 0.748754 Fe\n0.877165 0.752252 0.251246 Fe\n0.000000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Si\n0.000000 0.000000 0.500000 Si\n0.500000 0.500000 0.000000 C\n",
"nsites": 25,
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"elements": [
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"Si",
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],
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"density": 7.512285341712288,
"density_atomic": 0.07675266832810726,
"volume": 325.7215748269283,
"volume_molar": 7.846164688706541,
"formula_full": "Nd2 Fe20 Si2 C1",
"formula_reduced": "Nd2Fe20Si2C",
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"energy": -201.3272278,
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"updated_at": "2021-11-28T01:38:23.107000Z",
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},
{
"id": "mp-780808",
"created_at": "2022-09-04T14:47:57.506266Z",
"structure_string": "Li4 V6 Te2 O16\n1.0\n3.013553 -5.219626 0.000000\n3.013553 5.219626 0.000000\n0.000000 0.000000 9.961513\nLi V Te O\n4 6 2 16\ndirect\n0.333333 0.666667 0.902970 Li\n0.000000 0.000000 0.991615 Li\n0.000000 0.000000 0.491615 Li\n0.666667 0.333333 0.402970 Li\n0.168137 0.826705 0.216461 V\n0.173295 0.341432 0.216461 V\n0.658568 0.831863 0.216461 V\n0.341432 0.173295 0.716461 V\n0.831863 0.658568 0.716461 V\n0.826705 0.168137 0.716461 V\n0.333333 0.666667 0.492550 Te\n0.666667 0.333333 0.992550 Te\n0.167162 0.848404 0.595884 O\n0.030513 0.524184 0.337466 O\n0.333333 0.666667 0.109421 O\n0.000000 0.000000 0.307887 O\n0.000000 0.000000 0.807887 O\n0.151596 0.318757 0.595884 O\n0.493671 0.969487 0.337466 O\n0.475816 0.506329 0.337466 O\n0.318757 0.151596 0.095884 O\n0.681243 0.832838 0.595884 O\n0.506329 0.475816 0.837466 O\n0.524184 0.030513 0.837466 O\n0.666667 0.333333 0.609421 O\n0.832838 0.681243 0.095884 O\n0.969487 0.493671 0.837466 O\n0.848404 0.167162 0.095884 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 4.475364385129272,
"density_atomic": 0.08934793301659537,
"volume": 313.38162008514865,
"volume_molar": 6.740100813391459,
"formula_full": "Li4 V6 Te2 O16",
"formula_reduced": "Li2V3TeO8",
"formula_anonymous": "AB2C3D8",
"energy": -211.10444085,
"energy_per_atom": -7.539444316071429,
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"updated_at": "2021-11-28T01:38:18.871000Z",
"spacegroup": 159
},
{
"id": "mp-1147669",
"created_at": "2022-09-04T14:47:57.507631Z",
"structure_string": "Ba3 Fe2 Te1 O5\n1.0\n4.112926 0.000000 0.000000\n0.000000 4.112926 0.000000\n0.000000 0.000000 12.119672\nBa Fe Te O\n3 2 1 5\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.670061 Ba\n0.000000 0.000000 0.329939 Ba\n0.500000 0.500000 0.841313 Fe\n0.500000 0.500000 0.158687 Fe\n0.500000 0.500000 0.500000 Te\n0.500000 0.000000 0.818608 O\n0.000000 0.500000 0.818608 O\n0.500000 0.000000 0.181392 O\n0.000000 0.500000 0.181392 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 11,
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"elements": [
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],
"chemical_system": "Ba-Fe-O-Te",
"density": 5.922881023680167,
"density_atomic": 0.05365374331411632,
"volume": 205.01831411091678,
"volume_molar": 11.224083145034866,
"formula_full": "Ba3 Fe2 Te1 O5",
"formula_reduced": "Ba3Fe2TeO5",
"formula_anonymous": "AB2C3D5",
"energy": -74.87626831,
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"updated_at": "2021-11-28T01:38:18.101000Z",
"spacegroup": 123
},
{
"id": "mp-19130",
"created_at": "2022-09-04T14:47:57.511449Z",
"structure_string": "K2 Na2 Fe2 Si8 O20\n1.0\n7.056988 0.000000 0.000000\n-3.357344 7.597878 0.000000\n-1.943534 -3.748612 9.140873\nK Na Fe Si O\n2 2 2 8 20\ndirect\n0.827885 0.186530 0.984482 K\n0.172115 0.813470 0.015518 K\n0.751848 0.718965 0.589987 Na\n0.248152 0.281035 0.410013 Na\n0.248736 0.699088 0.591646 Fe\n0.751264 0.300912 0.408354 Fe\n0.742270 0.908069 0.215353 Si\n0.257730 0.091931 0.784647 Si\n0.672666 0.373494 0.729972 Si\n0.327334 0.626506 0.270028 Si\n0.574603 0.695281 0.868687 Si\n0.425397 0.304719 0.131313 Si\n0.105308 0.374203 0.730195 Si\n0.894692 0.625797 0.269805 Si\n0.094999 0.167718 0.713899 O\n0.905001 0.832282 0.286101 O\n0.331992 0.544082 0.865932 O\n0.668008 0.455918 0.134068 O\n0.604124 0.350784 0.562416 O\n0.395876 0.649216 0.437584 O\n0.718391 0.582124 0.840006 O\n0.281609 0.417876 0.159994 O\n0.906666 0.373654 0.793519 O\n0.093334 0.626346 0.206481 O\n0.499086 0.204605 0.768701 O\n0.500914 0.795395 0.231299 O\n0.708321 0.851327 0.038773 O\n0.291679 0.148673 0.961227 O\n0.850789 0.134242 0.288370 O\n0.149211 0.865758 0.711630 O\n0.438816 0.199841 0.242150 O\n0.561184 0.800159 0.757850 O\n0.913500 0.586946 0.418507 O\n0.086500 0.413054 0.581493 O\n",
"nsites": 34,
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"elements": [
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"density": 2.644501733699411,
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"volume": 490.11655221605065,
"volume_molar": 8.68103195956161,
"formula_full": "K2 Na2 Fe2 Si8 O20",
"formula_reduced": "KNaFe(Si2O5)2",
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"spacegroup": 2
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{
"id": "mp-1209451",
"created_at": "2022-09-04T14:47:57.518432Z",
"structure_string": "Rb4 Tm4 S8 O36\n1.0\n0.000000 8.514842 0.000000\n9.186320 0.000000 -5.354751\n-8.792738 0.000000 -4.968751\nRb Tm S O\n4 4 8 36\ndirect\n0.339224 0.677271 0.957671 Rb\n0.660776 0.322729 0.042329 Rb\n0.839224 0.822729 0.542329 Rb\n0.160776 0.177271 0.457671 Rb\n0.373078 0.970074 0.718180 Tm\n0.626922 0.029926 0.281820 Tm\n0.873078 0.529926 0.781820 Tm\n0.126922 0.470074 0.218180 Tm\n0.131542 0.314731 0.877199 S\n0.868458 0.685269 0.122801 S\n0.631542 0.185269 0.622801 S\n0.368458 0.814731 0.377199 S\n0.196534 0.612122 0.598537 S\n0.803466 0.387878 0.401463 S\n0.696534 0.887878 0.901463 S\n0.303466 0.112122 0.098537 S\n0.796873 0.019266 0.971383 O\n0.203127 0.980734 0.028617 O\n0.296873 0.480734 0.528617 O\n0.703127 0.519266 0.471383 O\n0.203857 0.174808 0.763438 O\n0.796143 0.825192 0.236562 O\n0.703857 0.325192 0.736562 O\n0.296143 0.674808 0.263438 O\n0.296850 0.746390 0.682711 O\n0.703150 0.253610 0.317289 O\n0.796850 0.753610 0.817289 O\n0.203150 0.246390 0.182711 O\n0.395443 0.121555 0.978447 O\n0.604557 0.878445 0.021553 O\n0.895443 0.378445 0.521553 O\n0.104557 0.621555 0.478447 O\n0.123878 0.938593 0.778214 O\n0.876122 0.061407 0.221786 O\n0.623878 0.561407 0.721786 O\n0.376122 0.438593 0.278214 O\n0.252197 0.417575 0.987829 O\n0.747803 0.582425 0.012171 O\n0.752197 0.082425 0.512171 O\n0.247803 0.917575 0.487829 O\n0.011200 0.300389 0.975732 O\n0.988800 0.699611 0.024268 O\n0.511200 0.199611 0.524268 O\n0.488800 0.800389 0.475732 O\n0.060013 0.380381 0.790726 O\n0.939987 0.619619 0.209274 O\n0.560013 0.119619 0.709274 O\n0.439987 0.880381 0.290726 O\n0.591507 0.889791 0.785699 O\n0.408493 0.110209 0.214301 O\n0.091507 0.610209 0.714301 O\n0.908493 0.389791 0.285699 O\n",
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"formula_full": "Rb4 Tm4 S8 O36",
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{
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"created_at": "2022-09-04T14:47:57.524876Z",
"structure_string": "Pr1 Nd1 Tl2\n1.0\n0.000000 3.928276 3.928276\n3.928276 0.000000 3.928276\n3.928276 3.928276 0.000000\nPr Nd Tl\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Pr\n0.000000 0.000000 0.000000 Nd\n0.250000 0.250000 0.250000 Tl\n0.750000 0.750000 0.750000 Tl\n",
"nsites": 4,
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],
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"density": 9.504300930013576,
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"volume": 121.237222028062,
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"formula_full": "Pr1 Nd1 Tl2",
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"spacegroup": 225
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{
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"created_at": "2022-09-04T14:48:05.436642Z",
"structure_string": "Pu1 Cr2 Si2\n1.0\n-1.844597 1.844597 5.508128\n1.844597 -1.844597 5.508128\n1.844597 1.844597 -5.508128\nPu Cr Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Pu\n0.750000 0.250000 0.500000 Cr\n0.250000 0.750000 0.500000 Cr\n0.608725 0.608725 0.000000 Si\n0.391275 0.391275 0.000000 Si\n",
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{
"id": "mp-1192743",
"created_at": "2022-09-04T14:47:57.495001Z",
"structure_string": "Sr4 Ge4 Pb4 O16\n1.0\n6.068719 0.000000 0.000000\n0.000000 7.419870 0.000000\n0.000000 0.000000 10.062891\nSr Ge Pb O\n4 4 4 16\ndirect\n0.480980 0.748892 0.791038 Sr\n0.980980 0.751108 0.208962 Sr\n0.019020 0.251108 0.291038 Sr\n0.519020 0.248892 0.708962 Sr\n0.524014 0.962374 0.087211 Ge\n0.024014 0.537626 0.912789 Ge\n0.975986 0.037626 0.587211 Ge\n0.475986 0.462374 0.412789 Ge\n0.434363 0.938246 0.408875 Pb\n0.934363 0.561754 0.591125 Pb\n0.065637 0.061754 0.908875 Pb\n0.565637 0.438246 0.091125 Pb\n0.455170 0.061181 0.930990 O\n0.955170 0.438819 0.069010 O\n0.044830 0.938819 0.430990 O\n0.544830 0.561181 0.569010 O\n0.751703 0.051429 0.174087 O\n0.251703 0.448571 0.825913 O\n0.748297 0.948571 0.674087 O\n0.248297 0.551429 0.325913 O\n0.605268 0.736557 0.049106 O\n0.105268 0.763443 0.950894 O\n0.894732 0.263443 0.549106 O\n0.394732 0.236557 0.450894 O\n0.288480 0.987471 0.192693 O\n0.788480 0.512529 0.807307 O\n0.211520 0.012529 0.692693 O\n0.711520 0.487471 0.307307 O\n",
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"formula_full": "Sr4 Ge4 Pb4 O16",
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},
{
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"created_at": "2022-09-04T14:47:57.497656Z",
"structure_string": "Rb4 Al4 Pd4 F24\n1.0\n7.232910 0.000000 0.000000\n0.000000 7.393111 0.000000\n0.000000 0.000000 10.289405\nRb Al Pd F\n4 4 4 24\ndirect\n0.250000 0.480941 0.868171 Rb\n0.750000 0.019059 0.368171 Rb\n0.750000 0.519059 0.131829 Rb\n0.250000 0.980941 0.631829 Rb\n0.000000 0.500000 0.500000 Al\n0.500000 0.500000 0.500000 Al\n0.500000 0.000000 0.000000 Al\n0.000000 0.000000 0.000000 Al\n0.750000 0.219265 0.737428 Pd\n0.750000 0.719265 0.762572 Pd\n0.250000 0.280735 0.237428 Pd\n0.250000 0.780735 0.262572 Pd\n0.531126 0.793367 0.905154 F\n0.031126 0.206633 0.094846 F\n0.968874 0.293367 0.594846 F\n0.468874 0.706633 0.405154 F\n0.468874 0.206633 0.094846 F\n0.968874 0.793367 0.905154 F\n0.031126 0.706633 0.405154 F\n0.531126 0.293367 0.594846 F\n0.000818 0.634164 0.648594 F\n0.500818 0.365836 0.351406 F\n0.499182 0.134164 0.851406 F\n0.999182 0.865836 0.148594 F\n0.750000 0.959822 0.640745 F\n0.250000 0.040178 0.359255 F\n0.750000 0.459822 0.859255 F\n0.250000 0.540178 0.140745 F\n0.750000 0.030107 0.016117 F\n0.250000 0.969893 0.983883 F\n0.750000 0.530107 0.483883 F\n0.250000 0.469893 0.516117 F\n0.000818 0.134164 0.851406 F\n0.500818 0.865836 0.148594 F\n0.499182 0.634164 0.648594 F\n0.999182 0.365836 0.351406 F\n",
"nsites": 36,
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"elements": [
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],
"chemical_system": "Al-F-Pd-Rb",
"density": 4.018276633916934,
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"volume": 550.2126228548155,
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"formula_full": "Rb4 Al4 Pd4 F24",
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"updated_at": "2021-11-28T01:38:18.019000Z",
"spacegroup": 62
},
{
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"created_at": "2022-09-04T14:47:57.545683Z",
"structure_string": "Mn7 Cr1 O16\n1.0\n5.823233 0.000000 0.000000\n0.000000 5.825483 0.000000\n0.000000 0.016435 8.239272\nMn Cr O\n7 1 16\ndirect\n0.500000 0.000000 0.000000 Mn\n0.249604 0.749999 0.250403 Mn\n0.750396 0.749999 0.250403 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.249604 0.250001 0.749597 Mn\n0.750396 0.250001 0.749597 Mn\n0.500000 0.500000 0.000000 Cr\n0.720223 0.750762 0.015730 O\n0.279777 0.750762 0.015730 O\n0.500000 0.531401 0.236353 O\n0.500000 0.970414 0.235071 O\n0.000000 0.529728 0.265049 O\n0.000000 0.971024 0.264978 O\n0.220456 0.749986 0.485603 O\n0.779544 0.749986 0.485603 O\n0.220456 0.250014 0.514397 O\n0.779544 0.250014 0.514397 O\n0.000000 0.470272 0.734951 O\n0.000000 0.028976 0.735022 O\n0.500000 0.468599 0.763647 O\n0.500000 0.029586 0.764929 O\n0.279777 0.249238 0.984270 O\n0.720223 0.249238 0.984270 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
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"Cr",
"O"
],
"chemical_system": "Cr-Mn-O",
"density": 4.114499835582651,
"density_atomic": 0.08586700094642179,
"volume": 279.5020174860331,
"volume_molar": 7.0133353833536365,
"formula_full": "Mn7 Cr1 O16",
"formula_reduced": "Mn7CrO16",
"formula_anonymous": "AB7C16",
"energy": -195.57900561,
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"updated_at": "2021-11-28T01:38:20.466000Z",
"spacegroup": 10
}
]
}