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{
"id": "mp-541686",
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"structure_string": "K12 Ga4 S12\n1.0\n12.742682 0.000000 0.000000\n0.000000 7.834119 0.000000\n0.000000 6.238700 8.083836\nK Ga S\n12 4 12\ndirect\n0.910591 0.341483 0.392549 K\n0.410591 0.658517 0.107451 K\n0.089409 0.658517 0.607451 K\n0.589409 0.341483 0.892549 K\n0.188997 0.137927 0.577243 K\n0.688997 0.862073 0.922757 K\n0.811003 0.862073 0.422757 K\n0.311003 0.137927 0.077243 K\n0.626732 0.381697 0.473540 K\n0.126732 0.618303 0.026460 K\n0.373268 0.618303 0.526460 K\n0.873268 0.381697 0.973540 K\n0.939943 0.065670 0.836078 Ga\n0.439943 0.934330 0.663922 Ga\n0.060057 0.934330 0.163922 Ga\n0.560057 0.065670 0.336078 Ga\n0.393850 0.155496 0.378379 S\n0.893850 0.844504 0.121621 S\n0.606150 0.844504 0.621621 S\n0.106150 0.155496 0.878379 S\n0.675497 0.345366 0.189528 S\n0.175497 0.654634 0.310472 S\n0.324503 0.654634 0.810472 S\n0.824503 0.345366 0.689528 S\n0.545348 0.874234 0.237353 S\n0.045348 0.125766 0.262647 S\n0.454652 0.125766 0.762647 S\n0.954652 0.874234 0.737353 S\n",
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{
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{
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"structure_string": "Nd4 Th4 U4 S20\n1.0\n7.479189 0.000000 0.000000\n0.000000 8.032425 0.000000\n0.000000 0.000000 12.052898\nNd Th U S\n4 4 4 20\ndirect\n0.977746 0.751969 0.931074 Nd\n0.522254 0.248031 0.431074 Nd\n0.022254 0.251969 0.568926 Nd\n0.477746 0.748031 0.068926 Nd\n0.023568 0.751120 0.574505 Th\n0.476432 0.248880 0.074505 Th\n0.976432 0.251120 0.925495 Th\n0.523568 0.748880 0.425495 Th\n0.430384 0.498069 0.755300 U\n0.069616 0.501931 0.255300 U\n0.569616 0.998069 0.744700 U\n0.930384 0.001931 0.244700 U\n0.663601 0.288152 0.652624 S\n0.836399 0.711848 0.152624 S\n0.336399 0.788152 0.847376 S\n0.163601 0.211848 0.347376 S\n0.336160 0.208986 0.851770 S\n0.163840 0.791014 0.351770 S\n0.663840 0.708986 0.648230 S\n0.836160 0.291014 0.148230 S\n0.302514 0.506232 0.535099 S\n0.197486 0.493768 0.035099 S\n0.697486 0.006232 0.964901 S\n0.802514 0.993768 0.464901 S\n0.670976 0.491674 0.936540 S\n0.829024 0.508326 0.436540 S\n0.329024 0.991674 0.563460 S\n0.170976 0.008326 0.063460 S\n0.040885 0.500657 0.750364 S\n0.459115 0.499343 0.250364 S\n0.959115 0.000657 0.749636 S\n0.540885 0.999343 0.249636 S\n",
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{
"id": "mp-28428",
"created_at": "2022-09-04T14:48:09.500463Z",
"structure_string": "K12 Nb8 Se44\n1.0\n9.295741 0.000000 0.000000\n0.000000 8.122495 0.000000\n0.000000 4.511284 26.062040\nK Nb Se\n12 8 44\ndirect\n0.732753 0.741508 0.172366 K\n0.232753 0.258492 0.327634 K\n0.267247 0.258492 0.827634 K\n0.767247 0.741508 0.672366 K\n0.761567 0.201125 0.014840 K\n0.261567 0.798875 0.485160 K\n0.238433 0.798875 0.985160 K\n0.738433 0.201125 0.514840 K\n0.701366 0.246909 0.315772 K\n0.201366 0.753091 0.184228 K\n0.298634 0.753091 0.684228 K\n0.798634 0.246909 0.815772 K\n0.173121 0.214354 0.079008 Nb\n0.673121 0.785646 0.420992 Nb\n0.826879 0.785646 0.920992 Nb\n0.326879 0.214354 0.579008 Nb\n0.458218 0.327274 0.169240 Nb\n0.958218 0.672726 0.330760 Nb\n0.541782 0.672726 0.830760 Nb\n0.041782 0.327274 0.669240 Nb\n0.461417 0.493392 0.236143 Se\n0.961417 0.506608 0.263857 Se\n0.538583 0.506608 0.763857 Se\n0.038583 0.493392 0.736143 Se\n0.602774 0.484126 0.092296 Se\n0.102774 0.515874 0.407704 Se\n0.397226 0.515874 0.907703 Se\n0.897226 0.484126 0.592297 Se\n0.011245 0.981268 0.087156 Se\n0.511245 0.018732 0.412844 Se\n0.988755 0.018732 0.912844 Se\n0.488755 0.981268 0.587156 Se\n0.691326 0.143330 0.192635 Se\n0.191326 0.856670 0.307365 Se\n0.308674 0.856670 0.807365 Se\n0.808674 0.143330 0.692635 Se\n0.466701 0.023278 0.224258 Se\n0.966701 0.976722 0.275742 Se\n0.533299 0.976722 0.775742 Se\n0.033299 0.023278 0.724258 Se\n0.034267 0.434959 0.121865 Se\n0.534267 0.565041 0.378135 Se\n0.965733 0.565041 0.878135 Se\n0.465733 0.434959 0.621865 Se\n0.376727 0.167481 0.015354 Se\n0.876727 0.832519 0.484646 Se\n0.623273 0.832519 0.984646 Se\n0.123273 0.167481 0.515354 Se\n0.091664 0.401223 0.991629 Se\n0.591664 0.598777 0.508371 Se\n0.908336 0.598777 0.008371 Se\n0.408336 0.401223 0.491629 Se\n0.345775 0.519734 0.091143 Se\n0.845775 0.480266 0.408857 Se\n0.654225 0.480266 0.908857 Se\n0.154225 0.519734 0.591143 Se\n0.176536 0.237864 0.178980 Se\n0.676536 0.762136 0.321020 Se\n0.823464 0.762136 0.821020 Se\n0.323464 0.237864 0.678980 Se\n0.417781 0.060854 0.104899 Se\n0.917781 0.939146 0.395101 Se\n0.582219 0.939146 0.895101 Se\n0.082219 0.060854 0.604899 Se\n",
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"formula_full": "K12 Nb8 Se44",
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{
"id": "mp-1186435",
"created_at": "2022-09-04T14:48:09.522322Z",
"structure_string": "Pm2 Al1 Ga1\n1.0\n0.000000 3.692397 3.692397\n3.692397 0.000000 3.692397\n3.692397 3.692397 0.000000\nPm Al Ga\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Pm\n0.750000 0.750000 0.750000 Pm\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Ga\n",
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{
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"structure_string": "Re1 Ag2 Cl6\n1.0\n6.326104 -3.368188 0.000000\n6.326104 3.368188 0.000000\n4.532789 0.000000 5.551405\nRe Ag Cl\n1 2 6\ndirect\n0.500000 0.500000 0.500000 Re\n0.765706 0.765706 0.765706 Ag\n0.234294 0.234294 0.234294 Ag\n0.392461 0.152407 0.725191 Cl\n0.152407 0.725191 0.392461 Cl\n0.725191 0.392461 0.152407 Cl\n0.274809 0.607539 0.847593 Cl\n0.847593 0.274809 0.607539 Cl\n0.607539 0.847593 0.274809 Cl\n",
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{
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"structure_string": "Ti4 Al2 O8\n1.0\n-2.718048 2.718048 5.214061\n2.718048 -2.718048 5.214061\n2.718048 2.718048 -5.214061\nTi Al O\n4 2 8\ndirect\n0.875000 0.125000 0.750000 Ti\n0.375000 0.125000 0.250000 Ti\n0.875000 0.625000 0.750000 Ti\n0.875000 0.125000 0.250000 Ti\n0.250000 0.750000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.499539 0.912260 0.966949 O\n0.945311 0.532590 0.033051 O\n0.250461 0.337740 0.533051 O\n0.804689 0.717410 0.466949 O\n0.662260 0.195311 0.912721 O\n0.282590 0.749539 0.087279 O\n0.467410 0.500461 0.412721 O\n0.087740 0.054689 0.587279 O\n",
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{
"id": "mp-1080639",
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"structure_string": "Ce16 Se32\n1.0\n8.658823 -10.575628 0.000000\n8.658823 10.575628 0.000000\n0.000000 0.000000 23.503536\nCe Se\n16 32\ndirect\n0.187951 0.587052 0.319120 Ce\n0.587052 0.187951 0.680880 Ce\n0.812049 0.412948 0.319120 Ce\n0.412948 0.812049 0.680880 Ce\n0.312028 0.909610 0.183809 Ce\n0.909610 0.312028 0.816191 Ce\n0.687972 0.090390 0.183809 Ce\n0.090390 0.687972 0.816191 Ce\n0.338439 0.661561 0.500000 Ce\n0.661561 0.338439 0.500000 Ce\n0.500000 0.500000 0.365708 Ce\n0.500000 0.500000 0.634292 Ce\n0.000000 0.000000 0.139716 Ce\n0.000000 0.000000 0.860284 Ce\n0.160281 0.839719 0.000000 Ce\n0.839719 0.160281 0.000000 Ce\n0.000000 0.500000 0.285201 Se\n0.500000 0.000000 0.714799 Se\n0.253203 0.747582 0.251337 Se\n0.747582 0.253203 0.748663 Se\n0.746797 0.252418 0.251337 Se\n0.252418 0.746797 0.748663 Se\n0.177420 0.641413 0.429662 Se\n0.641413 0.177420 0.570338 Se\n0.822580 0.358587 0.429662 Se\n0.358587 0.822580 0.570338 Se\n0.323874 0.467917 0.307529 Se\n0.467917 0.323874 0.692471 Se\n0.676126 0.532083 0.307529 Se\n0.532083 0.676126 0.692471 Se\n0.318858 0.858563 0.071992 Se\n0.858563 0.318858 0.928008 Se\n0.681142 0.141437 0.071992 Se\n0.141437 0.681142 0.928008 Se\n0.174513 0.026060 0.199195 Se\n0.026060 0.174513 0.800805 Se\n0.825487 0.973940 0.199195 Se\n0.973940 0.825487 0.800805 Se\n0.497152 0.663529 0.430328 Se\n0.663529 0.497152 0.569672 Se\n0.502848 0.336471 0.430328 Se\n0.336471 0.502848 0.569672 Se\n0.500000 0.000000 0.216946 Se\n0.000000 0.500000 0.783054 Se\n0.993226 0.161929 0.073801 Se\n0.161929 0.993226 0.926199 Se\n0.006774 0.838071 0.073801 Se\n0.838071 0.006774 0.926199 Se\n",
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{
"id": "mp-1205695",
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"structure_string": "Ba1 Sm1 Co2 O6\n1.0\n3.849978 0.000000 0.000000\n0.000000 3.849978 0.000000\n0.000000 0.000000 7.934306\nBa Sm Co O\n1 1 2 6\ndirect\n0.500000 0.500000 0.500000 Ba\n0.500000 0.500000 0.000000 Sm\n0.000000 0.000000 0.246769 Co\n0.000000 0.000000 0.753231 Co\n0.000000 0.500000 0.218679 O\n0.000000 0.500000 0.781321 O\n0.500000 0.000000 0.218679 O\n0.500000 0.000000 0.781321 O\n0.000000 0.000000 0.500000 O\n0.000000 0.000000 0.000000 O\n",
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{
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"structure_string": "Sr8 Ca2 Y2 Cu8 Bi4 Pb4 O32\n1.0\n5.393147 0.000000 0.000000\n0.000000 5.462047 -0.008238\n0.000000 -0.037720 31.579618\nSr Ca Y Cu Bi Pb O\n8 2 2 8 4 4 32\ndirect\n0.463267 0.755459 0.360611 Sr\n0.038033 0.753228 0.638191 Sr\n0.463267 0.744541 0.139389 Sr\n0.038033 0.746772 0.861809 Sr\n0.536733 0.244541 0.639389 Sr\n0.961967 0.246772 0.361809 Sr\n0.536733 0.255459 0.860611 Sr\n0.961967 0.253228 0.138191 Sr\n0.464334 0.750000 0.250000 Ca\n0.535666 0.250000 0.750000 Ca\n0.036044 0.750000 0.750000 Y\n0.963956 0.250000 0.250000 Y\n0.961418 0.750470 0.302774 Cu\n0.538691 0.751153 0.695217 Cu\n0.961418 0.749530 0.197226 Cu\n0.538691 0.748847 0.804783 Cu\n0.038582 0.249530 0.697226 Cu\n0.461309 0.248847 0.304783 Cu\n0.038582 0.250470 0.802774 Cu\n0.461309 0.251153 0.195217 Cu\n0.000938 0.273217 0.553832 Bi\n0.000938 0.226783 0.946168 Bi\n0.999062 0.726783 0.446168 Bi\n0.999062 0.773217 0.053832 Bi\n0.486437 0.260893 0.447120 Pb\n0.486437 0.239107 0.052880 Pb\n0.513563 0.739107 0.552880 Pb\n0.513563 0.760893 0.947120 Pb\n0.723685 0.011716 0.296194 O\n0.785274 0.004253 0.703816 O\n0.723685 0.488284 0.203806 O\n0.785274 0.495747 0.796184 O\n0.276315 0.988284 0.703806 O\n0.214726 0.995747 0.296184 O\n0.276315 0.511716 0.796194 O\n0.214726 0.504253 0.203816 O\n0.454161 0.214643 0.377516 O\n0.051668 0.214150 0.619565 O\n0.454161 0.285357 0.122484 O\n0.051668 0.285850 0.880435 O\n0.545839 0.785357 0.622484 O\n0.948332 0.785850 0.380435 O\n0.545839 0.714643 0.877516 O\n0.948332 0.714150 0.119565 O\n0.612623 0.167472 0.938712 O\n0.909612 0.150036 0.059401 O\n0.612623 0.332528 0.561288 O\n0.909612 0.349964 0.440599 O\n0.387377 0.832528 0.061288 O\n0.090388 0.849964 0.940599 O\n0.387377 0.667472 0.438712 O\n0.090388 0.650036 0.559401 O\n0.197851 0.486905 0.299562 O\n0.292373 0.496288 0.700294 O\n0.197851 0.013095 0.200438 O\n0.292373 0.003712 0.799706 O\n0.802149 0.513095 0.700438 O\n0.707627 0.503712 0.299706 O\n0.802149 0.986905 0.799562 O\n0.707627 0.996288 0.200294 O\n",
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"elements": [
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],
"chemical_system": "Bi-Ca-Cu-O-Pb-Sr-Y",
"density": 6.504642892556258,
"density_atomic": 0.06449818144424002,
"volume": 930.2587864724716,
"volume_molar": 9.336915592273346,
"formula_full": "Sr8 Ca2 Y2 Cu8 Bi4 Pb4 O32",
"formula_reduced": "Sr4CaYCu4Bi2(PbO8)2",
"formula_anonymous": "ABC2D2E4F4G16",
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"formation_energy_per_atom": null,
"energy_uncorrected": -359.0010128,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1320594,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:31.497000Z",
"spacegroup": 13
},
{
"id": "mp-1180282",
"created_at": "2022-09-04T14:48:09.447357Z",
"structure_string": "N4 O4\n1.0\n4.273091 0.000000 0.000000\n0.000000 4.403488 0.000000\n0.000000 0.000000 6.837448\nN O\n4 4\ndirect\n0.270990 0.031706 0.878250 N\n0.770990 0.468294 0.121750 N\n0.229010 0.968294 0.378250 N\n0.729010 0.531706 0.621750 N\n0.243678 0.288155 0.839381 O\n0.743678 0.211845 0.160619 O\n0.256322 0.711845 0.339381 O\n0.756322 0.788155 0.660619 O\n",
"nsites": 8,
"nelements": 2,
"elements": [
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"O"
],
"chemical_system": "N-O",
"density": 1.5491220859558008,
"density_atomic": 0.06218089827918034,
"volume": 128.65687407862026,
"volume_molar": 9.684872568038083,
"formula_full": "N4 O4",
"formula_reduced": "NO",
"formula_anonymous": "AB",
"energy": -52.8350968,
"energy_per_atom": -6.6043871,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -50.0870968,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 4.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:28.822000Z",
"spacegroup": 19
},
{
"id": "mp-1247582",
"created_at": "2022-09-04T14:48:07.430805Z",
"structure_string": "Sr1 Ca7 Ti3 Mn5 O21\n1.0\n7.930131 -0.034641 0.054316\n-0.033893 7.818560 -0.039260\n0.052060 -0.039612 7.796618\nSr Ca Ti Mn O\n1 7 3 5 21\ndirect\n0.244861 0.267135 0.250944 Sr\n0.266433 0.299203 0.724675 Ca\n0.220013 0.726539 0.278005 Ca\n0.242977 0.704773 0.741483 Ca\n0.773016 0.264964 0.280230 Ca\n0.707266 0.279509 0.744517 Ca\n0.730581 0.742062 0.259326 Ca\n0.739196 0.731872 0.732325 Ca\n0.028051 0.983478 0.985606 Ti\n0.001636 0.997961 0.521763 Ti\n0.495151 0.990495 0.985331 Ti\n0.986043 0.503935 0.021717 Mn\n0.994623 0.499481 0.514923 Mn\n0.509803 0.002188 0.467139 Mn\n0.493083 0.503503 0.994892 Mn\n0.499701 0.508152 0.493479 Mn\n0.967226 0.975051 0.762571 O\n0.006161 0.485948 0.267188 O\n0.993034 0.516468 0.770020 O\n0.581270 0.050002 0.189919 O\n0.592585 0.991840 0.766782 O\n0.496685 0.541242 0.744975 O\n0.257503 0.954710 0.977601 O\n0.221487 0.003813 0.419784 O\n0.244564 0.534752 0.015111 O\n0.257836 0.493919 0.499380 O\n0.794370 0.985679 0.429557 O\n0.732174 0.459686 0.035652 O\n0.739302 0.516566 0.489885 O\n0.984204 0.188911 0.079684 O\n0.994275 0.247458 0.535679 O\n0.955703 0.790419 0.085554 O\n0.022956 0.746577 0.515298 O\n0.450537 0.258185 0.951872 O\n0.506643 0.259801 0.508336 O\n0.535101 0.749082 0.025523 O\n0.483953 0.744642 0.433274 O\n",
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"elements": [
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],
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"density_atomic": 0.07654685843149851,
"volume": 483.36405645061393,
"volume_molar": 7.867260503432926,
"formula_full": "Sr1 Ca7 Ti3 Mn5 O21",
"formula_reduced": "SrCa7Ti3Mn5O21",
"formula_anonymous": "AB3C5D7E21",
"energy": -296.42190291,
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"updated_at": "2021-11-28T01:38:30.190000Z",
"spacegroup": 1
}
]
}