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"structure_string": "Rb12 Ge4 O14\n1.0\n6.835628 0.000000 -0.190718\n0.000000 9.497644 0.000000\n-0.009463 0.000000 9.507740\nRb Ge O\n12 4 14\ndirect\n0.381540 0.285750 0.780718 Rb\n0.246141 0.524438 0.451245 Rb\n0.746141 0.975561 0.951245 Rb\n0.753860 0.475561 0.548755 Rb\n0.384064 0.147362 0.418654 Rb\n0.115936 0.647362 0.081347 Rb\n0.615936 0.852637 0.581346 Rb\n0.884065 0.352638 0.918653 Rb\n0.881540 0.214250 0.280718 Rb\n0.618460 0.714250 0.219282 Rb\n0.118461 0.785749 0.719282 Rb\n0.253860 0.024439 0.048755 Rb\n0.047995 0.861293 0.368870 Ge\n0.547995 0.638706 0.868870 Ge\n0.952006 0.138707 0.631130 Ge\n0.452006 0.361293 0.131130 Ge\n0.944119 0.916548 0.204852 O\n0.555882 0.416549 0.295148 O\n0.693015 0.159348 0.634748 O\n0.806987 0.659348 0.865251 O\n0.306986 0.840652 0.365251 O\n0.193014 0.340652 0.134749 O\n0.573898 0.210547 0.065608 O\n0.926103 0.710546 0.434392 O\n0.426103 0.789453 0.934392 O\n0.055882 0.083451 0.795148 O\n0.500000 0.500000 -0.000000 O\n0.000000 0.000000 0.500000 O\n0.444119 0.583451 0.704852 O\n0.073898 0.289453 0.565608 O\n",
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{
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"structure_string": "Cd10 I20\n1.0\n4.287240 -0.000000 0.000000\n-2.143621 3.712859 -0.000000\n0.000000 0.000000 68.762433\nCd I\n10 20\ndirect\n0.666667 0.333333 0.325003 Cd\n-0.000000 -0.000000 0.824974 Cd\n-0.000000 -0.000000 0.625005 Cd\n0.666667 0.333333 0.424999 Cd\n-0.000000 -0.000000 0.525014 Cd\n0.666667 0.333333 0.925008 Cd\n0.666667 0.333333 0.225005 Cd\n0.666667 0.333333 0.024986 Cd\n-0.000000 -0.000000 0.724969 Cd\n0.666667 0.333333 0.125009 Cd\n0.333333 0.666667 0.050200 I\n0.333333 0.666667 0.150222 I\n0.666667 0.333333 0.499808 I\n0.333333 0.666667 0.250217 I\n0.333333 0.666667 0.850197 I\n0.333333 0.666667 0.550228 I\n-0.000000 -0.000000 0.999778 I\n0.666667 0.333333 0.599798 I\n-0.000000 -0.000000 0.899800 I\n-0.000000 -0.000000 0.299794 I\n-0.000000 -0.000000 0.199797 I\n-0.000000 -0.000000 0.399796 I\n0.666667 0.333333 0.699762 I\n0.333333 0.666667 0.650217 I\n0.333333 0.666667 0.950221 I\n0.333333 0.666667 0.350216 I\n0.333333 0.666667 0.450220 I\n-0.000000 -0.000000 0.099800 I\n0.666667 0.333333 0.799770 I\n0.333333 0.666667 0.750183 I\n",
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{
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"structure_string": "H16 Pt2 N4 Cl4 O4\n1.0\n5.750514 0.000000 -1.674774\n0.000000 6.765941 0.000000\n0.027520 0.000000 8.222376\nH Pt N Cl O\n16 2 4 4 4\ndirect\n0.646873 0.258430 0.441552 H\n0.812276 0.616784 0.718650 H\n0.812276 0.883215 0.218650 H\n0.187723 0.383215 0.281351 H\n0.877332 0.347550 0.080847 H\n0.122667 0.847550 0.419153 H\n0.122667 0.652450 0.919154 H\n0.877332 0.152450 0.580848 H\n0.187723 0.116785 0.781351 H\n0.141290 0.846531 0.630135 H\n0.141290 0.653469 0.130134 H\n0.858710 0.153469 0.369866 H\n0.646873 0.241570 0.941552 H\n0.353126 0.741570 0.558449 H\n0.858710 0.346531 0.869866 H\n0.353126 0.758429 0.058449 H\n0.000000 0.000000 0.000000 Pt\n0.000000 0.500000 0.500000 Pt\n0.177099 0.733986 0.031523 N\n0.177099 0.766014 0.531523 N\n0.822900 0.233986 0.468477 N\n0.822900 0.266014 0.968478 N\n0.349749 0.334455 0.621287 Cl\n0.650250 0.834455 0.878714 Cl\n0.650250 0.665544 0.378714 Cl\n0.349749 0.165545 0.121287 Cl\n0.055368 0.473937 0.267872 O\n0.944632 0.973937 0.232129 O\n0.944632 0.526062 0.732129 O\n0.055368 0.026062 0.767872 O\n",
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{
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"structure_string": "V6 F24\n1.0\n7.469382 0.160550 0.194301\n-1.024362 7.400963 0.194156\n-1.024332 -1.201912 7.306483\nV F\n6 24\ndirect\n0.075393 0.191260 0.449683 V\n0.191265 0.449684 0.075391 V\n0.550282 0.924618 0.808747 V\n0.449717 0.075382 0.191254 V\n0.808734 0.550317 0.924609 V\n0.924607 0.808740 0.550317 V\n0.687312 0.761044 0.952865 F\n0.662883 0.447649 0.734279 F\n0.552382 0.265750 0.337078 F\n0.761016 0.952876 0.687327 F\n0.643626 0.091354 0.034199 F\n0.708884 0.468412 0.103819 F\n0.531634 0.896158 0.291093 F\n0.908642 0.965784 0.356395 F\n0.952863 0.687302 0.760999 F\n0.734236 0.662891 0.447672 F\n0.468366 0.103841 0.708907 F\n0.447619 0.734249 0.662922 F\n0.337118 0.552351 0.265721 F\n0.965788 0.356372 0.908676 F\n0.238985 0.047123 0.312673 F\n0.265765 0.337109 0.552327 F\n0.291116 0.531587 0.896181 F\n0.356375 0.908646 0.965801 F\n0.091358 0.034216 0.643606 F\n0.047138 0.312698 0.239001 F\n0.034212 0.643627 0.091324 F\n0.103833 0.708902 0.468366 F\n0.312689 0.238955 0.047135 F\n0.896168 0.291097 0.531633 F\n",
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{
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"created_at": "2022-09-04T14:37:56.834774Z",
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"structure_string": "Cd10 I20\n1.0\n4.287139 -0.000000 0.000000\n-2.143570 3.712772 -0.000000\n0.000000 -0.000000 68.779699\nCd I\n10 20\ndirect\n0.333333 0.666667 0.325016 Cd\n0.333333 0.666667 0.225025 Cd\n0.333333 0.666667 0.724990 Cd\n0.333333 0.666667 0.424968 Cd\n0.000000 0.000000 0.124986 Cd\n0.000000 0.000000 0.624984 Cd\n0.000000 0.000000 0.525010 Cd\n0.000000 0.000000 0.824993 Cd\n0.000000 0.000000 0.924982 Cd\n0.333333 0.666667 0.024979 Cd\n0.666667 0.333333 0.050199 I\n0.666667 0.333333 0.250235 I\n0.000000 0.000000 0.699797 I\n0.000000 0.000000 -0.000213 I\n0.333333 0.666667 0.899787 I\n0.666667 0.333333 0.850205 I\n0.333333 0.666667 0.099792 I\n0.666667 0.333333 0.150207 I\n0.666667 0.333333 0.950201 I\n0.666667 0.333333 0.650205 I\n0.000000 0.000000 0.199824 I\n0.666667 0.333333 0.350224 I\n0.000000 0.000000 0.299815 I\n0.333333 0.666667 0.599790 I\n0.666667 0.333333 0.550222 I\n0.333333 0.666667 0.799795 I\n0.666667 0.333333 0.450189 I\n0.000000 0.000000 0.399775 I\n0.666667 0.333333 0.750209 I\n0.333333 0.666667 0.499809 I\n",
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{
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"structure_string": "Al8 Bi4 O18\n1.0\n5.750568 0.000000 0.000000\n0.000000 7.742160 0.000000\n0.000000 -0.000000 8.228629\nAl Bi O\n8 4 18\ndirect\n0.500000 0.147963 0.838046 Al\n0.500000 0.852037 0.161954 Al\n0.500000 0.647963 0.661954 Al\n0.500000 0.352037 0.338046 Al\n0.260323 0.000000 0.500000 Al\n0.739678 0.500000 0.000000 Al\n0.739678 0.000000 0.500000 Al\n0.260323 0.500000 0.000000 Al\n0.000000 0.165681 0.167453 Bi\n0.000000 0.834319 0.832547 Bi\n0.000000 0.665681 0.332547 Bi\n0.000000 0.334319 0.667453 Bi\n0.250676 0.623982 0.792755 O\n0.250676 0.376018 0.207245 O\n0.500000 0.500000 0.500000 O\n0.500000 0.000000 0.000000 O\n0.749324 0.623982 0.792755 O\n0.749324 0.376018 0.207245 O\n0.250676 0.123982 0.707245 O\n0.250676 0.876018 0.292755 O\n0.000000 0.855355 0.565792 O\n0.500000 0.861760 0.585566 O\n0.500000 0.638240 0.085566 O\n0.500000 0.361760 0.914434 O\n0.000000 0.144645 0.434208 O\n0.749324 0.876018 0.292755 O\n0.000000 0.644645 0.065792 O\n0.000000 0.355355 0.934208 O\n0.500000 0.138240 0.414434 O\n0.749324 0.123982 0.707245 O\n",
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"created_at": "2022-09-04T14:37:59.056578Z",
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"structure_string": "Ba6 Sr2 Ta4 O18\n1.0\n3.068102 -5.314109 -0.000000\n3.068102 5.314109 0.000000\n-0.000000 0.000000 15.438739\nBa Sr Ta O\n6 2 4 18\ndirect\n0.000000 0.000000 0.250000 Ba\n0.000000 0.000000 0.750000 Ba\n0.333333 0.666667 0.116959 Ba\n0.666667 0.333333 0.616959 Ba\n0.666667 0.333333 0.883041 Ba\n0.333333 0.666667 0.383041 Ba\n0.000000 0.000000 0.000000 Sr\n0.000000 0.000000 0.500000 Sr\n0.333333 0.666667 0.653951 Ta\n0.666667 0.333333 0.153950 Ta\n0.666667 0.333333 0.346050 Ta\n0.333333 0.666667 0.846050 Ta\n0.114880 0.759531 0.902803 O\n0.885120 0.240468 0.402803 O\n0.759531 0.644650 0.402803 O\n0.644650 0.885120 0.902803 O\n0.644650 0.885120 0.597197 O\n0.759531 0.644650 0.097197 O\n0.885120 0.240468 0.097197 O\n0.114880 0.759531 0.597197 O\n0.525050 0.569580 0.750000 O\n0.355350 0.114880 0.097197 O\n0.044531 0.474950 0.750000 O\n0.569581 0.044530 0.250000 O\n0.474950 0.430419 0.250000 O\n0.240469 0.355349 0.902803 O\n0.430419 0.955469 0.750000 O\n0.955469 0.525049 0.250000 O\n0.240469 0.355349 0.597197 O\n0.355350 0.114880 0.402803 O\n",
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"structure_string": "Rb4 Mo6 O20\n1.0\n8.088529 0.000000 0.000000\n-4.044265 7.019632 -1.043394\n0.000000 -0.002111 9.223810\nRb Mo O\n4 6 20\ndirect\n0.769777 0.365342 0.156627 Rb\n0.404435 0.634658 0.343373 Rb\n0.230222 0.634658 0.843373 Rb\n0.595564 0.365342 0.656627 Rb\n0.293677 0.000000 0.250000 Mo\n0.817631 0.783482 0.977579 Mo\n0.706324 0.000000 0.750000 Mo\n0.182369 0.216518 0.022421 Mo\n0.965851 0.783482 0.477579 Mo\n0.034149 0.216518 0.522421 Mo\n0.949338 0.282479 0.382757 O\n0.478969 0.104305 0.384025 O\n0.374663 0.895695 0.115976 O\n0.856544 0.595953 0.917313 O\n0.260591 0.404047 0.582688 O\n0.143456 0.404047 0.082688 O\n0.739408 0.595952 0.417313 O\n0.666858 0.717521 0.117244 O\n0.333142 0.282479 0.882756 O\n0.891618 0.949709 0.592214 O\n0.058090 0.949709 0.092214 O\n0.108381 0.050291 0.407786 O\n0.941910 0.050291 0.907786 O\n0.625336 0.104305 0.884025 O\n0.648866 0.759690 0.818588 O\n0.889177 0.240310 0.681413 O\n0.351133 0.240310 0.181413 O\n0.110823 0.759690 0.318588 O\n0.050662 0.717521 0.617244 O\n0.521031 0.895695 0.615976 O\n",
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{
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"structure_string": "Al6 Br24\n1.0\n12.409016 0.000000 -0.000000\n6.204508 10.746522 -0.000000\n6.204508 3.582174 10.131918\nAl Br\n6 24\ndirect\n0.250000 0.250000 0.750000 Al\n0.750001 0.250000 0.750000 Al\n0.750001 0.750000 0.250000 Al\n0.250001 0.749999 0.750000 Al\n0.250000 0.750000 0.250000 Al\n0.750000 0.250000 0.250000 Al\n0.286756 0.067019 0.713245 Br\n0.786756 0.213244 0.567020 Br\n0.786756 0.567019 0.432981 Br\n0.713245 0.286755 0.067020 Br\n0.213245 0.432980 0.567020 Br\n0.432981 0.786755 0.567020 Br\n0.067020 0.713244 0.286755 Br\n0.432981 0.567019 0.213245 Br\n0.567020 0.786755 0.213245 Br\n0.213245 0.567019 0.786756 Br\n0.432981 0.213244 0.786756 Br\n0.713245 0.067019 0.932981 Br\n0.713245 0.932980 0.286755 Br\n0.567020 0.432980 0.786756 Br\n0.786756 0.432980 0.213245 Br\n0.286756 0.713244 0.932981 Br\n0.067020 0.932980 0.713245 Br\n0.286756 0.932980 0.067020 Br\n0.067020 0.286755 0.932981 Br\n0.932981 0.286755 0.713245 Br\n0.932981 0.713244 0.067020 Br\n0.932981 0.067019 0.286755 Br\n0.213245 0.786755 0.432981 Br\n0.567020 0.213244 0.432981 Br\n",
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],
"chemical_system": "Al-Br",
"density": 2.5558118483215737,
"density_atomic": 0.02220364687839022,
"volume": 1351.1293961893084,
"volume_molar": 27.122304696086076,
"formula_full": "Al6 Br24",
"formula_reduced": "AlBr4",
"formula_anonymous": "AB4",
"energy_above_hull": 0.144219844,
"spacegroup": 226
},
{
"id": "jvasp-32159",
"created_at": "2022-09-04T14:37:47.093921Z",
"updated_at": "2022-09-04T14:37:47.093950Z",
"structure_string": "Ti2 Mn4 P24\n1.0\n5.831570 0.000000 -0.000000\n-2.915784 7.315936 -3.450994\n-0.000000 -0.004028 10.716430\nTi Mn P\n2 4 24\ndirect\n0.302693 -0.000000 0.750000 Ti\n0.697307 -0.000000 0.250000 Ti\n0.372017 0.364653 0.546475 Mn\n0.992637 0.364654 0.046475 Mn\n0.627984 0.635347 0.453525 Mn\n0.007364 0.635347 0.953525 Mn\n0.416007 0.124884 0.167336 P\n0.291124 0.875116 0.332664 P\n0.647385 0.642979 0.663675 P\n0.004405 0.357021 0.836326 P\n0.352616 0.357021 0.336326 P\n0.995596 0.642979 0.163675 P\n0.431906 0.764977 0.992903 P\n0.666929 0.235023 0.507098 P\n0.568095 0.235023 0.007098 P\n0.594998 0.547315 0.925033 P\n0.983174 0.065431 0.927657 P\n0.082258 0.065431 0.427657 P\n0.016826 0.934569 0.072344 P\n0.331097 0.312122 0.743070 P\n0.018975 0.687878 0.756930 P\n0.668904 0.687879 0.256931 P\n0.981026 0.312122 0.243070 P\n0.708877 0.124884 0.667336 P\n0.583994 0.875116 0.832664 P\n0.952318 0.547316 0.425033 P\n0.405003 0.452685 0.074968 P\n0.047683 0.452685 0.574967 P\n0.917743 0.934569 0.572344 P\n0.333072 0.764977 0.492903 P\n",
"nsites": 30,
"nelements": 3,
"elements": [
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"Mn",
"P"
],
"chemical_system": "Mn-P-Ti",
"density": 3.8464286180701177,
"density_atomic": 0.06562853966336282,
"volume": 457.11820122591456,
"volume_molar": 9.176100505801541,
"formula_full": "Ti2 Mn4 P24",
"formula_reduced": "Ti(MnP6)2",
"formula_anonymous": "AB2C12",
"energy_above_hull": 3.949280587739464,
"spacegroup": 15
},
{
"id": "jvasp-20342",
"created_at": "2022-09-04T14:37:43.529012Z",
"updated_at": "2022-09-04T14:37:43.529034Z",
"structure_string": "Ho12 S18\n1.0\n0.000000 10.131281 0.002138\n3.989965 0.000000 0.000000\n0.000000 -2.631711 -17.347403\nHo S\n12 18\ndirect\n0.549317 0.750001 0.115016 Ho\n0.811057 0.250000 0.979347 Ho\n0.188942 0.750001 0.020652 Ho\n0.124334 0.750001 0.430139 Ho\n0.170045 0.250000 0.218829 Ho\n0.829955 0.750001 0.781171 Ho\n0.875666 0.250000 0.569860 Ho\n0.187869 0.750001 0.720671 Ho\n0.513822 0.250000 0.601463 Ho\n0.486178 0.750001 0.398537 Ho\n0.450683 0.250000 0.884984 Ho\n0.812131 0.250000 0.279328 Ho\n0.993400 0.250000 0.732331 S\n0.267131 0.750001 0.873263 S\n0.732869 0.250000 0.126737 S\n0.053279 0.750001 0.575293 S\n0.946721 0.250000 0.424706 S\n0.363383 0.250000 0.718343 S\n0.636617 0.750001 0.281657 S\n0.006600 0.750001 0.267669 S\n0.320167 0.750001 0.182656 S\n0.711015 0.750001 0.630802 S\n0.047846 0.250000 0.076247 S\n0.952154 0.750001 0.923753 S\n0.679833 0.250000 0.817343 S\n0.384979 0.250000 0.033137 S\n0.632955 0.250000 0.468159 S\n0.367045 0.750001 0.531840 S\n0.288985 0.250000 0.369198 S\n0.615021 0.750001 0.966863 S\n",
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"nelements": 2,
"elements": [
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],
"chemical_system": "Ho-S",
"density": 6.053585150794258,
"density_atomic": 0.04278260686013581,
"volume": 701.2195422797752,
"volume_molar": 14.07614262423859,
"formula_full": "Ho12 S18",
"formula_reduced": "Ho2S3",
"formula_anonymous": "A2B3",
"energy_above_hull": 1.3607422266666669,
"spacegroup": 11
}
]
}