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{
"id": "mp-1029851",
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"structure_string": "Na64 Ge32 N64\n1.0\n11.257506 0.000000 0.000000\n0.000000 11.320687 0.000000\n0.000000 0.000000 16.680707\nNa Ge N\n64 32 64\ndirect\n0.901232 0.850191 0.878818 Na\n0.401232 0.649809 0.121182 Na\n0.098768 0.350191 0.621182 Na\n0.598768 0.149809 0.378818 Na\n0.098768 0.149809 0.121182 Na\n0.598768 0.350191 0.878818 Na\n0.901232 0.649809 0.378818 Na\n0.401232 0.850191 0.621182 Na\n0.102721 0.045560 0.980111 Na\n0.602721 0.454440 0.019889 Na\n0.897279 0.545560 0.519889 Na\n0.397279 0.954440 0.480111 Na\n0.897279 0.954440 0.019889 Na\n0.397279 0.545560 0.980111 Na\n0.102721 0.454440 0.480111 Na\n0.602721 0.045560 0.519889 Na\n0.317838 0.831109 0.765075 Na\n0.817838 0.668891 0.234925 Na\n0.682162 0.331109 0.734925 Na\n0.182162 0.168891 0.265075 Na\n0.682162 0.168891 0.234925 Na\n0.182162 0.331109 0.765075 Na\n0.317838 0.668891 0.265075 Na\n0.817838 0.831109 0.734925 Na\n0.630112 0.930208 0.970564 Na\n0.130112 0.569792 0.029436 Na\n0.369888 0.430208 0.529436 Na\n0.869888 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0.371725 Na\n0.056908 0.390632 0.128275 Na\n0.556908 0.109368 0.871725 Na\n0.943092 0.890632 0.371725 Na\n0.443092 0.609368 0.628275 Na\n0.857620 0.181535 0.940047 Ge\n0.357620 0.318465 0.059953 Ge\n0.142380 0.681535 0.559953 Ge\n0.642380 0.818465 0.440047 Ge\n0.142380 0.818465 0.059953 Ge\n0.642380 0.681535 0.940047 Ge\n0.857620 0.318465 0.440047 Ge\n0.357620 0.181535 0.559953 Ge\n0.107493 0.303158 0.941573 Ge\n0.607493 0.196842 0.058427 Ge\n0.892507 0.803158 0.558427 Ge\n0.392507 0.696842 0.441573 Ge\n0.892507 0.696842 0.058427 Ge\n0.392507 0.803158 0.941573 Ge\n0.107493 0.196842 0.441573 Ge\n0.607493 0.303158 0.558427 Ge\n0.928087 0.355052 0.802194 Ge\n0.428087 0.144948 0.197806 Ge\n0.071913 0.855052 0.697806 Ge\n0.571913 0.644948 0.302194 Ge\n0.071913 0.644948 0.197806 Ge\n0.571913 0.855052 0.802194 Ge\n0.928087 0.144948 0.302194 Ge\n0.428087 0.355052 0.697806 Ge\n0.050343 0.106119 0.814421 Ge\n0.550343 0.393881 0.185579 Ge\n0.949657 0.606119 0.685579 Ge\n0.449657 0.893881 0.314421 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N\n0.366042 0.475198 0.766486 N\n0.133958 0.524802 0.266486 N\n0.633958 0.975198 0.733514 N\n0.173391 0.182393 0.875607 N\n0.673391 0.317607 0.124393 N\n0.826609 0.682393 0.624393 N\n0.326609 0.817607 0.375607 N\n0.826609 0.817607 0.124393 N\n0.326609 0.682393 0.875607 N\n0.173391 0.317607 0.375607 N\n0.673391 0.182393 0.624393 N\n0.798964 0.292813 0.864044 N\n0.298964 0.207187 0.135956 N\n0.201036 0.792813 0.635956 N\n0.701036 0.707187 0.364044 N\n0.201036 0.707187 0.135956 N\n0.701036 0.792813 0.864044 N\n0.798964 0.207187 0.364044 N\n0.298964 0.292813 0.635956 N\n0.991616 0.224648 0.739770 N\n0.491616 0.275352 0.260230 N\n0.008384 0.724648 0.760230 N\n0.508384 0.775352 0.239770 N\n0.008384 0.775352 0.260230 N\n0.508384 0.724648 0.739770 N\n0.991616 0.275352 0.239770 N\n0.491616 0.224648 0.760230 N\n0.982951 0.247123 0.009319 N\n0.482951 0.252877 0.990681 N\n0.017049 0.747123 0.490681 N\n0.517049 0.752877 0.509319 N\n0.017049 0.752877 0.990681 N\n0.517049 0.747123 0.009319 N\n0.982951 0.252877 0.509319 N\n0.482951 0.247123 0.490681 N\n",
"nsites": 160,
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"elements": [
"Na",
"Ge",
"N"
],
"chemical_system": "Ge-N-Na",
"density": 3.6652296384626055,
"density_atomic": 0.07526456546849386,
"volume": 2125.8343684582464,
"volume_molar": 8.00129612456329,
"formula_full": "Na64 Ge32 N64",
"formula_reduced": "Na2GeN2",
"formula_anonymous": "AB2C2",
"energy": -814.02843461,
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"band_gap": 4.4496,
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"updated_at": "2021-11-28T01:35:24.996000Z",
"spacegroup": 61
},
{
"id": "mp-1100896",
"created_at": "2022-09-04T14:41:49.861771Z",
"structure_string": "Yb12 Gd4 Sb12\n1.0\n9.516040 0.000000 0.000000\n0.000000 9.516040 0.000000\n0.000000 0.000000 9.516040\nYb Gd Sb\n12 4 12\ndirect\n0.574011 0.425989 0.925989 Yb\n0.176300 0.323700 0.676300 Yb\n0.925531 0.425531 0.074469 Yb\n0.074011 0.074011 0.074011 Yb\n0.425531 0.074469 0.925531 Yb\n0.074469 0.925531 0.425531 Yb\n0.676300 0.176300 0.323700 Yb\n0.425989 0.925989 0.574011 Yb\n0.574469 0.574469 0.574469 Yb\n0.925989 0.574011 0.425989 Yb\n0.323700 0.676300 0.176300 Yb\n0.823700 0.823700 0.823700 Yb\n0.823079 0.176921 0.676921 Gd\n0.323079 0.323079 0.323079 Gd\n0.676921 0.823079 0.176921 Gd\n0.176921 0.676921 0.823079 Gd\n0.875803 0.498947 0.749694 Sb\n0.250306 0.375803 0.001053 Sb\n0.001053 0.250306 0.375803 Sb\n0.750306 0.124197 0.998947 Sb\n0.375803 0.001053 0.250306 Sb\n0.124197 0.998947 0.750306 Sb\n0.501053 0.249694 0.624197 Sb\n0.749694 0.875803 0.498947 Sb\n0.498947 0.749694 0.875803 Sb\n0.249694 0.624197 0.501053 Sb\n0.624197 0.501053 0.249694 Sb\n0.998947 0.750306 0.124197 Sb\n",
"nsites": 28,
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"elements": [
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"Gd",
"Sb"
],
"chemical_system": "Gd-Sb-Yb",
"density": 8.029012430695865,
"density_atomic": 0.032492958408971075,
"volume": 861.7251666523969,
"volume_molar": 18.53367946433997,
"formula_full": "Yb12 Gd4 Sb12",
"formula_reduced": "Yb3GdSb3",
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"energy": -156.69684982,
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"spacegroup": 198
},
{
"id": "mp-28789",
"created_at": "2022-09-04T14:41:46.308473Z",
"structure_string": "Na32 Cu16 S24\n1.0\n-4.760609 4.760609 18.273217\n4.760609 -4.760609 18.273217\n4.760609 4.760609 -18.273217\nNa Cu S\n32 16 24\ndirect\n0.000000 0.000000 0.000000 Na\n0.750000 0.250000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.250000 0.750000 0.500000 Na\n0.091925 0.091925 0.000000 Na\n0.841925 0.341925 0.500000 Na\n0.658075 0.158075 0.500000 Na\n0.908075 0.908075 0.000000 Na\n0.508106 0.008106 0.500000 Na\n0.758106 0.758106 0.000000 Na\n0.241894 0.241894 0.000000 Na\n0.991894 0.491894 0.500000 Na\n0.086871 0.586871 0.500000 Na\n0.336871 0.336871 0.000000 Na\n0.663129 0.663129 0.000000 Na\n0.413129 0.913129 0.500000 Na\n0.790972 0.832356 0.451624 Na\n0.089349 0.040972 0.458617 Na\n0.582356 0.630732 0.541383 Na\n0.380732 0.339349 0.548376 Na\n0.959028 0.417644 0.048376 Na\n0.660651 0.209028 0.041383 Na\n0.167644 0.619268 0.958617 Na\n0.369268 0.910651 0.951624 Na\n0.251024 0.755833 0.993264 Na\n0.007759 0.501024 0.995190 Na\n0.505833 0.012569 0.004810 Na\n0.762569 0.257759 0.006736 Na\n0.498976 0.494167 0.506736 Na\n0.742241 0.748976 0.504810 Na\n0.244167 0.237431 0.495190 Na\n0.987431 0.992241 0.493264 Na\n0.427741 0.685504 0.955136 Cu\n0.222604 0.677741 0.242237 Cu\n0.435504 0.980367 0.757763 Cu\n0.730367 0.472604 0.044864 Cu\n0.322259 0.564496 0.544864 Cu\n0.527396 0.572259 0.257763 Cu\n0.314496 0.269633 0.742237 Cu\n0.019633 0.777396 0.455136 Cu\n0.424519 0.963254 0.225381 Cu\n0.949137 0.674519 0.961265 Cu\n0.713254 0.987872 0.038735 Cu\n0.737872 0.199137 0.774619 Cu\n0.325481 0.286746 0.274619 Cu\n0.800863 0.575481 0.538735 Cu\n0.036746 0.262128 0.461265 Cu\n0.012128 0.050863 0.725381 Cu\n0.565220 0.862174 0.188304 S\n0.126916 0.815220 0.203046 S\n0.612174 0.923870 0.796954 S\n0.673870 0.376916 0.811696 S\n0.184780 0.387826 0.311696 S\n0.623084 0.434780 0.296954 S\n0.137826 0.326130 0.703046 S\n0.076130 0.873084 0.688304 S\n0.278828 0.055682 0.249762 S\n0.779066 0.528828 0.723146 S\n0.805682 0.055920 0.276854 S\n0.805920 0.029066 0.750238 S\n0.471172 0.194318 0.250238 S\n0.970934 0.721172 0.776854 S\n0.944318 0.194080 0.223146 S\n0.944080 0.220934 0.749762 S\n0.801111 0.555720 0.279010 S\n0.272100 0.051111 0.745391 S\n0.305720 0.526710 0.254609 S\n0.276710 0.522100 0.720990 S\n0.948889 0.694280 0.220990 S\n0.477900 0.198889 0.754609 S\n0.444280 0.723290 0.245391 S\n0.473290 0.727900 0.779010 S\n",
"nsites": 72,
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"elements": [
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"S"
],
"chemical_system": "Cu-Na-S",
"density": 2.528067967535543,
"density_atomic": 0.04346427770370294,
"volume": 1656.5327621645017,
"volume_molar": 13.855379815703099,
"formula_full": "Na32 Cu16 S24",
"formula_reduced": "Na4Cu2S3",
"formula_anonymous": "A2B3C4",
"energy": -278.18188665,
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"updated_at": "2021-11-28T01:35:24.945000Z",
"spacegroup": 88
},
{
"id": "mp-766607",
"created_at": "2022-09-04T14:41:46.319098Z",
"structure_string": "Na7 Mn16 O32\n1.0\n-8.663406 0.000000 0.000000\n-0.036675 -8.787552 0.000000\n4.297119 4.309718 8.535885\nNa Mn O\n7 16 32\ndirect\n0.440255 0.693400 0.131305 Na\n0.807409 0.061264 0.369009 Na\n0.311985 0.557916 0.373698 Na\n0.695678 0.435255 0.626192 Na\n0.190991 0.938609 0.625591 Na\n0.062065 0.815025 0.880084 Na\n0.559219 0.313632 0.872233 Na\n0.503816 0.001622 0.998435 Mn\n0.753141 0.747595 0.999233 Mn\n0.250277 0.258885 0.005445 Mn\n0.002606 0.494481 0.009278 Mn\n0.626426 0.372447 0.245877 Mn\n0.370435 0.135452 0.250336 Mn\n0.122327 0.882137 0.250036 Mn\n0.871275 0.616887 0.247426 Mn\n0.497843 0.008804 0.504726 Mn\n0.994235 0.487646 0.490422 Mn\n0.751993 0.746933 0.503933 Mn\n0.244144 0.257854 0.488229 Mn\n0.377622 0.620462 0.749311 Mn\n0.872804 0.130650 0.756031 Mn\n0.631844 0.871149 0.752563 Mn\n0.123478 0.375568 0.749786 Mn\n0.778564 0.527180 0.017306 O\n0.277556 0.038743 0.017002 O\n0.482637 0.265060 0.023583 O\n0.995371 0.733250 0.025108 O\n0.879164 0.834145 0.232128 O\n0.390920 0.348536 0.235005 O\n0.593753 0.139445 0.225952 O\n0.083439 0.616398 0.232792 O\n0.157892 0.144210 0.264939 O\n0.364729 0.922332 0.265754 O\n0.652927 0.606890 0.268636 O\n0.858970 0.398387 0.255513 O\n0.969926 0.710251 0.478170 O\n0.459556 0.245695 0.474691 O\n0.764117 0.476169 0.467053 O\n0.252239 0.025488 0.476541 O\n0.023479 0.270756 0.489525 O\n0.733354 0.016323 0.528892 O\n0.233748 0.493997 0.517199 O\n0.539434 0.761235 0.525835 O\n0.847400 0.891455 0.734720 O\n0.340405 0.384406 0.721976 O\n0.101765 0.579848 0.714931 O\n0.606845 0.077459 0.730181 O\n0.142038 0.171699 0.783299 O\n0.649793 0.664160 0.778254 O\n0.910258 0.370764 0.782520 O\n0.411339 0.856331 0.769278 O\n0.730033 0.964346 0.986755 O\n0.012260 0.261301 0.987696 O\n0.224871 0.481444 0.015510 O\n0.522692 0.735465 0.977365 O\n",
"nsites": 55,
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"elements": [
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"chemical_system": "Mn-Na-O",
"density": 3.9656347385521626,
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"volume": 649.838040878915,
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"formula_full": "Na7 Mn16 O32",
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"energy": -420.37711895,
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"updated_at": "2021-11-28T01:35:20.852000Z",
"spacegroup": 1
},
{
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"created_at": "2022-09-04T14:42:07.721628Z",
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{
"id": "mp-831250",
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"structure_string": "Li6 V6 P16 O58\n1.0\n9.752024 0.000000 0.000000\n-4.849539 8.472108 0.000000\n-0.013719 -0.061832 14.153249\nLi V P O\n6 6 16 58\ndirect\n0.662441 0.326820 0.610415 Li\n0.915718 0.686299 0.445987 Li\n0.093034 0.768588 0.052473 Li\n0.673559 0.907189 0.055291 Li\n0.030689 0.046270 0.990284 Li\n0.011783 0.046710 0.513561 Li\n0.001538 0.428711 0.752358 V\n0.001015 0.558451 0.248906 V\n0.434577 0.435296 0.248156 V\n0.564191 0.566085 0.752824 V\n0.430329 0.998729 0.748891 V\n0.562719 0.000708 0.257951 V\n0.307840 0.082520 0.160494 P\n0.307599 0.220941 0.656005 P\n0.780997 0.087616 0.657027 P\n0.667364 0.332508 0.868756 P\n0.667556 0.338161 0.369362 P\n0.911642 0.216857 0.157525 P\n0.085882 0.305365 0.342270 P\n0.775314 0.690796 0.156962 P\n0.224047 0.303059 0.842384 P\n0.905522 0.681844 0.658887 P\n0.085224 0.774257 0.839844 P\n0.330770 0.664603 0.631095 P\n0.336594 0.670430 0.132492 P\n0.219637 0.913490 0.345327 P\n0.691432 0.772837 0.342524 P\n0.689608 0.916556 0.841083 P\n0.208446 0.988837 0.432710 O\n0.347386 0.083803 0.665679 O\n0.204952 0.208729 0.927547 O\n0.347333 0.257004 0.167192 O\n0.464386 0.079097 0.175528 O\n0.524512 0.184403 0.820738 O\n0.626100 0.096246 0.665330 O\n0.770447 0.985090 0.932520 O\n0.736476 0.082447 0.165970 O\n0.522224 0.337262 0.323734 O\n0.469891 0.374777 0.666448 O\n0.667115 0.187975 0.327044 O\n0.669257 0.333698 0.973007 O\n0.671911 0.344225 0.474556 O\n0.817352 0.337426 0.823031 O\n0.616466 0.534454 0.171062 O\n0.661887 0.476271 0.821847 O\n0.918654 0.263097 0.666574 O\n0.996457 0.199155 0.250760 O\n0.008739 0.222352 0.429682 O\n0.988764 0.205758 0.070778 O\n0.915747 0.379399 0.173606 O\n0.818114 0.487438 0.327837 O\n0.088332 0.344202 0.832434 O\n0.894450 0.518726 0.670506 O\n0.733121 0.651449 0.668133 O\n0.205350 0.200837 0.749505 O\n0.210070 0.201829 0.572025 O\n0.784304 0.780721 0.427153 O\n0.260277 0.346975 0.329535 O\n0.083466 0.464483 0.324687 O\n0.914028 0.654050 0.160778 O\n0.179268 0.525314 0.677363 O\n0.083337 0.616758 0.825984 O\n0.014516 0.787522 0.930047 O\n0.982264 0.767215 0.570704 O\n0.995003 0.791527 0.749487 O\n0.083415 0.737757 0.335333 O\n0.334424 0.522486 0.177049 O\n0.383450 0.457763 0.830472 O\n0.184936 0.671547 0.174524 O\n0.334830 0.675184 0.027696 O\n0.330378 0.665415 0.527015 O\n0.343650 0.818249 0.676548 O\n0.534260 0.615402 0.327490 O\n0.469215 0.651554 0.679313 O\n0.258228 0.913550 0.829754 O\n0.201811 0.999177 0.252880 O\n0.213712 0.995961 0.075945 O\n0.380915 0.915361 0.329184 O\n0.486504 0.817223 0.175240 O\n0.534027 0.918160 0.825200 O\n0.653671 0.742215 0.830386 O\n0.782504 0.786222 0.073666 O\n0.798564 0.794342 0.250863 O\n0.652767 0.909639 0.334013 O\n0.802280 0.007175 0.574736 O\n0.800530 0.009359 0.754099 O\n",
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"formula_full": "Li6 V6 P16 O58",
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{
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"structure_string": "H26 Se4 N6 O16\n1.0\n6.109845 0.000000 0.000000\n-3.035777 8.175529 0.000000\n-0.037604 -2.318388 10.392314\nH Se N O\n26 4 6 16\ndirect\n0.026911 0.475087 0.321174 H\n0.976595 0.529403 0.679841 H\n0.372697 0.362308 0.227414 H\n0.628296 0.641914 0.772548 H\n0.875682 0.062237 0.207945 H\n0.120669 0.920454 0.784171 H\n0.545057 0.534686 0.178920 H\n0.460903 0.468962 0.822000 H\n0.917386 0.631684 0.364816 H\n0.083524 0.371318 0.635869 H\n0.693345 0.073765 0.323699 H\n0.314933 0.921287 0.673811 H\n0.145613 0.655089 0.268993 H\n0.855574 0.348822 0.730565 H\n0.348375 0.376384 0.069993 H\n0.655077 0.628117 0.930899 H\n0.593050 0.354802 0.130740 H\n0.406241 0.646596 0.870027 H\n0.788962 0.909589 0.291645 H\n0.198822 0.076264 0.703714 H\n0.189114 0.653337 0.426523 H\n0.815316 0.351965 0.573476 H\n0.592353 0.920903 0.188148 H\n0.394138 0.071656 0.811966 H\n0.031852 0.999533 0.487539 H\n0.972489 0.999744 0.987634 H\n0.116533 0.779152 0.039040 Se\n0.884698 0.227952 0.959907 Se\n0.340493 0.227763 0.457383 Se\n0.668899 0.780754 0.541693 Se\n0.069429 0.602903 0.345400 N\n0.933258 0.401369 0.654956 N\n0.463681 0.406856 0.151776 N\n0.538836 0.596872 0.848933 N\n0.739582 0.992466 0.252535 N\n0.256032 0.997693 0.743803 N\n0.842693 0.679717 0.072000 O\n0.158614 0.318194 0.925954 O\n0.157032 0.708189 0.886062 O\n0.845434 0.288765 0.113551 O\n0.207292 0.299903 0.359813 O\n0.788118 0.700808 0.641284 O\n0.612500 0.247829 0.422812 O\n0.392390 0.758910 0.572840 O\n0.308178 0.758161 0.141042 O\n0.691261 0.246182 0.859088 O\n0.157085 0.985870 0.058294 O\n0.830974 0.012958 0.932986 O\n0.185461 0.012476 0.433655 O\n0.833048 0.986821 0.559486 O\n0.325678 0.305637 0.612051 O\n0.675826 0.689894 0.387586 O\n",
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{
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}