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{
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{
"id": "mp-554412",
"created_at": "2022-09-04T14:48:12.567180Z",
"structure_string": "Rb1 Ta1 P2 O8\n1.0\n2.642868 4.375652 0.000000\n-2.642868 4.375652 0.000000\n0.000000 0.479306 8.567193\nRb Ta P O\n1 1 2 8\ndirect\n0.000000 0.000000 0.000000 Rb\n0.000000 0.000000 0.500000 Ta\n0.643594 0.643594 0.701293 P\n0.356406 0.356406 0.298707 P\n0.319232 0.319232 0.131591 O\n0.310627 0.783952 0.655896 O\n0.689373 0.216048 0.344104 O\n0.783952 0.310627 0.655896 O\n0.216048 0.689373 0.344104 O\n0.680768 0.680768 0.868409 O\n0.212352 0.212352 0.416488 O\n0.787648 0.787648 0.583512 O\n",
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"spacegroup": 12
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{
"id": "mp-1184522",
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"volume": 81.77396786863792,
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"spacegroup": 225
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{
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"structure_string": "Zn50 S50\n1.0\n13.635668 -0.321780 -0.332921\n-0.357091 13.980664 -1.296172\n-0.395427 -1.323362 13.140628\nZn S\n50 50\ndirect\n0.439278 0.875959 0.302008 Zn\n0.184369 0.647858 0.606644 Zn\n0.360289 0.798657 0.658968 Zn\n0.968595 0.282409 0.530799 Zn\n0.350180 0.528145 0.745617 Zn\n0.357955 0.107909 0.737798 Zn\n0.644241 0.073515 0.323726 Zn\n0.547223 0.729686 0.506699 Zn\n0.079281 0.527941 0.868525 Zn\n0.609039 0.445795 0.734328 Zn\n0.877980 0.799403 0.296064 Zn\n0.726600 0.849446 0.367137 Zn\n0.313183 0.825802 0.076632 Zn\n0.729209 0.073865 0.994418 Zn\n0.106241 0.193474 0.058834 Zn\n0.038702 0.708899 0.711308 Zn\n0.122785 0.299695 0.811643 Zn\n0.713069 0.226431 0.205509 Zn\n0.860207 0.364886 0.823855 Zn\n0.555807 0.014591 0.580585 Zn\n0.772309 0.700890 0.608685 Zn\n0.423413 0.494518 0.442020 Zn\n0.597726 0.637976 0.883914 Zn\n0.532414 0.850472 0.815634 Zn\n0.733218 0.182425 0.603527 Zn\n0.609318 0.333044 0.451210 Zn\n0.513775 0.383680 0.256797 Zn\n0.960972 0.173896 0.920368 Zn\n0.030216 0.667264 0.494725 Zn\n0.932602 0.087185 0.608217 Zn\n0.301286 0.059711 0.454461 Zn\n0.216075 0.792456 0.903471 Zn\n0.960529 0.919769 0.597245 Zn\n0.243362 0.227229 0.276444 Zn\n0.375208 0.624390 0.187406 Zn\n0.207326 0.441090 0.219700 Zn\n0.511904 0.264278 0.025805 Zn\n0.116146 0.871484 0.312716 Zn\n0.927558 0.895242 0.889527 Zn\n0.941704 0.456244 0.592520 Zn\n0.118805 0.395560 0.589583 Zn\n0.125128 0.086490 0.889776 Zn\n0.176333 0.943981 0.063752 Zn\n0.061208 0.624578 0.218357 Zn\n0.962297 0.783852 0.040695 Zn\n0.787468 0.849392 0.995365 Zn\n0.940696 0.354715 0.174007 Zn\n0.362042 0.166243 -0.000044 Zn\n0.887000 0.490564 0.367087 Zn\n0.795247 0.591834 0.809427 Zn\n0.068244 0.695228 0.897068 S\n0.666706 0.329647 0.609889 S\n0.237504 0.184647 0.832253 S\n0.017330 0.817693 0.434068 S\n0.926104 0.501684 0.768833 S\n0.248862 0.112077 0.113140 S\n0.364134 0.895431 0.832834 S\n0.581803 0.948555 0.393788 S\n0.904827 0.807239 0.704865 S\n0.850091 0.039784 0.885714 S\n0.569964 0.423432 0.111587 S\n0.173481 0.146546 0.400709 S\n0.293161 0.685780 0.757693 S\n0.667241 0.617629 0.705088 S\n0.583035 0.479547 0.408047 S\n0.102142 0.926142 0.886085 S\n0.801164 0.381849 0.249196 S\n0.707717 0.415660 0.882595 S\n0.082487 0.401726 0.973655 S\n0.878288 0.581360 0.526597 S\n0.134204 0.221931 0.545426 S\n0.681289 0.226311 0.032129 S\n0.342976 0.446249 0.571802 S\n0.959814 0.233140 0.754536 S\n0.188815 0.439884 0.760502 S\n0.737626 0.560437 0.962426 S\n0.703434 0.971458 0.112537 S\n0.572232 0.215887 0.304858 S\n0.051228 0.911514 0.164005 S\n0.785554 0.072412 0.232877 S\n0.696735 0.718256 0.452896 S\n0.923415 0.680943 0.156461 S\n0.416977 0.109854 0.583193 S\n0.485918 0.504551 0.839701 S\n0.212381 0.579397 0.154829 S\n0.284446 0.924150 0.331897 S\n0.518206 0.563576 0.131666 S\n0.280637 0.739027 0.495426 S\n0.050238 0.538461 0.349483 S\n0.212338 0.490368 0.504665 S\n0.613908 0.803277 0.946578 S\n0.519847 0.854008 0.640303 S\n0.853217 0.161884 0.481107 S\n0.445451 0.770965 0.151335 S\n0.430028 0.041017 0.871790 S\n0.341300 0.371032 0.287785 S\n0.939145 0.353508 0.995238 S\n0.696982 0.057250 0.674897 S\n0.396843 0.662698 0.421679 S\n0.093892 0.305977 0.209742 S\n",
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"elements": [
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"chemical_system": "S-Zn",
"density": 3.26591372828797,
"density_atomic": 0.040354950424858566,
"volume": 2478.010726000055,
"volume_molar": 14.922929396762122,
"formula_full": "Zn50 S50",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -333.83444226,
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"updated_at": "2021-11-28T01:38:27.635000Z",
"spacegroup": 1
},
{
"id": "mp-753693",
"created_at": "2022-09-04T14:48:12.587078Z",
"structure_string": "Ho2 Ge2 O7\n1.0\n4.587594 3.497500 0.000000\n-4.587594 3.497500 0.000000\n0.000000 1.067688 4.915511\nHo Ge O\n2 2 7\ndirect\n0.306388 0.693612 0.500000 Ho\n0.693612 0.306388 0.500000 Ho\n0.769068 0.769068 0.909349 Ge\n0.230932 0.230932 0.090651 Ge\n0.919513 0.600707 0.712557 O\n0.600707 0.919513 0.712557 O\n0.597547 0.597547 0.223236 O\n0.402453 0.402453 0.776764 O\n0.000000 0.000000 0.000000 O\n0.080487 0.399293 0.287443 O\n0.399293 0.080487 0.287443 O\n",
"nsites": 11,
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"elements": [
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"density_atomic": 0.06973508232758195,
"volume": 157.73982954988537,
"volume_molar": 8.635740518252884,
"formula_full": "Ho2 Ge2 O7",
"formula_reduced": "Ho2Ge2O7",
"formula_anonymous": "A2B2C7",
"energy": -86.73579162,
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"spacegroup": 12
},
{
"id": "mp-1096305",
"created_at": "2022-09-04T14:48:12.605421Z",
"structure_string": "Hf1 Zr1 Au2\n1.0\n-5.377714 5.775218 8.001893\n5.377714 -5.775218 8.001893\n5.377714 5.775218 -8.001893\nHf Zr Au\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Hf\n0.000000 0.000000 0.000000 Zr\n0.000000 0.255681 0.255681 Au\n0.000000 0.744319 0.744319 Au\n",
"nsites": 4,
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"elements": [
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"density": 1.108581197061355,
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"volume": 994.0742293009413,
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"formula_full": "Hf1 Zr1 Au2",
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"spacegroup": 71
},
{
"id": "mp-950995",
"created_at": "2022-09-04T14:48:12.607895Z",
"structure_string": "Li12 P2 S10 I2\n1.0\n3.645999 6.313462 0.000000\n-3.645999 6.313462 0.000000\n0.000000 4.135347 11.687905\nLi P S I\n12 2 10 2\ndirect\n0.053414 0.978129 0.634093 Li\n0.978129 0.053414 0.134093 Li\n0.580975 0.448021 0.153248 Li\n0.448021 0.580975 0.653248 Li\n0.669598 0.713701 0.889337 Li\n0.713701 0.669598 0.389337 Li\n0.548550 0.028863 0.558648 Li\n0.028863 0.548550 0.058648 Li\n0.724344 0.292771 0.888595 Li\n0.292771 0.724344 0.388595 Li\n0.225128 0.211681 0.381439 Li\n0.211681 0.225128 0.881439 Li\n0.507387 0.997892 0.120921 P\n0.997892 0.507387 0.620921 P\n0.826154 0.793698 0.681703 S\n0.793698 0.826154 0.181703 S\n0.329656 0.292000 0.174580 S\n0.292000 0.329656 0.674580 S\n0.563314 0.052040 0.944595 S\n0.052040 0.563314 0.444595 S\n0.876297 0.377189 0.998956 S\n0.377189 0.876297 0.498956 S\n0.821584 0.338073 0.679158 S\n0.338073 0.821584 0.179158 S\n0.267616 0.741924 0.867129 I\n0.741924 0.267616 0.367129 I\n",
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"spacegroup": 9
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{
"id": "mp-1226688",
"created_at": "2022-09-04T14:48:12.616604Z",
"structure_string": "Gd6 Cu4 Te14\n1.0\n0.000000 0.000000 -6.079392\n-5.727128 -9.622958 0.000000\n-5.727128 9.622958 0.000000\nGd Cu Te\n6 4 14\ndirect\n0.750000 0.411830 0.590448 Gd\n0.250000 0.590448 0.411830 Gd\n0.750000 0.906528 0.618103 Gd\n0.250000 0.618103 0.906528 Gd\n0.250000 0.089858 0.379616 Gd\n0.750000 0.379616 0.089858 Gd\n0.750000 0.237685 0.764917 Cu\n0.250000 0.764917 0.237685 Cu\n0.750000 0.848244 0.292085 Cu\n0.250000 0.292085 0.848244 Cu\n0.750000 0.653436 0.347797 Te\n0.250000 0.347797 0.653436 Te\n0.750000 0.104108 0.496473 Te\n0.250000 0.496473 0.104108 Te\n0.250000 0.894109 0.502928 Te\n0.750000 0.502928 0.894109 Te\n0.500192 0.881329 0.118103 Te\n0.499808 0.118103 0.881329 Te\n0.999808 0.881329 0.118103 Te\n0.000192 0.118103 0.881329 Te\n0.500000 0.306346 0.306346 Te\n0.000000 0.306346 0.306346 Te\n0.500000 0.694740 0.694740 Te\n0.000000 0.694740 0.694740 Te\n",
"nsites": 24,
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"elements": [
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],
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"density": 7.394767406318268,
"density_atomic": 0.035815879357576914,
"volume": 670.0938363229872,
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"formula_full": "Gd6 Cu4 Te14",
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"formula_anonymous": "A2B3C7",
"energy": -173.34835979,
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{
"id": "mp-768750",
"created_at": "2022-09-04T14:48:12.625892Z",
"structure_string": "Li6 Mn4 P4 C4 O28\n1.0\n6.479320 0.000000 0.000000\n0.068850 8.296302 0.000000\n0.032854 0.757551 10.072849\nLi Mn P C O\n6 4 4 4 28\ndirect\n0.021843 0.738882 0.874498 Li\n0.478740 0.743921 0.874422 Li\n0.053149 0.725468 0.380639 Li\n0.970080 0.269798 0.633415 Li\n0.534314 0.263266 0.115233 Li\n0.741147 0.097597 0.383634 Li\n0.743943 0.670543 0.597579 Mn\n0.750382 0.668408 0.104252 Mn\n0.246423 0.329939 0.898632 Mn\n0.252051 0.328529 0.397065 Mn\n0.243123 0.579954 0.637256 P\n0.251879 0.578203 0.134201 P\n0.752067 0.420422 0.861530 P\n0.751619 0.420454 0.360360 P\n0.758187 0.957398 0.645409 C\n0.748704 0.948912 0.149276 C\n0.246826 0.046431 0.857440 C\n0.246499 0.045503 0.353467 C\n0.751333 0.914285 0.523420 O\n0.246778 0.899130 0.835474 O\n0.743771 0.900690 0.028795 O\n0.744495 0.829507 0.734305 O\n0.227107 0.903032 0.327856 O\n0.773381 0.826740 0.239787 O\n0.060208 0.691624 0.591142 O\n0.437737 0.674419 0.598136 O\n0.062393 0.674913 0.078059 O\n0.437441 0.685671 0.089953 O\n0.745209 0.590071 0.921543 O\n0.236355 0.546490 0.793621 O\n0.770918 0.580857 0.426152 O\n0.232375 0.543259 0.287610 O\n0.763576 0.457771 0.708295 O\n0.224087 0.415763 0.575106 O\n0.742771 0.460403 0.207335 O\n0.273228 0.411931 0.074856 O\n0.940065 0.319068 0.909149 O\n0.562236 0.320501 0.908410 O\n0.564477 0.314834 0.402626 O\n0.932417 0.302853 0.401835 O\n0.231403 0.165244 0.764046 O\n0.776945 0.097354 0.677195 O\n0.272339 0.167006 0.262059 O\n0.262887 0.099813 0.975151 O\n0.727850 0.090953 0.181376 O\n0.241432 0.098417 0.473232 O\n",
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{
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{
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{
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