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{
"id": "jvasp-11975",
"created_at": "2022-09-04T14:36:51.444121Z",
"updated_at": "2022-09-04T14:36:51.444148Z",
"structure_string": "Al12 Ni4\n1.0\n4.844234 -0.000000 0.000000\n-0.000000 6.610957 0.000000\n0.000000 0.000000 7.418481\nAl Ni\n12 4\ndirect\n0.916854 0.003667 0.250000 Al\n0.360922 0.170712 0.446022 Al\n0.360922 0.170712 0.053978 Al\n0.860921 0.329288 0.553978 Al\n0.139078 0.670713 0.446022 Al\n0.639078 0.829288 0.946022 Al\n0.139078 0.670713 0.053978 Al\n0.639078 0.829288 0.553978 Al\n0.860921 0.329288 0.946022 Al\n0.583145 0.503667 0.250000 Al\n0.083145 0.996334 0.750000 Al\n0.416854 0.496334 0.750000 Al\n0.443183 0.869259 0.250000 Ni\n0.056817 0.369258 0.250000 Ni\n0.556816 0.130742 0.750000 Ni\n0.943182 0.630742 0.750000 Ni\n",
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{
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"updated_at": "2022-09-04T14:37:56.891210Z",
"structure_string": "Al12 Re1\n1.0\n6.184212 -0.000000 -2.186450\n-3.092107 5.355685 -2.186450\n-0.000000 -0.000000 6.559348\nAl Re\n12 1\ndirect\n0.496713 0.307465 0.189247 Al\n0.307464 0.810752 0.118218 Al\n0.189246 0.881781 0.692534 Al\n0.692534 0.810752 0.503286 Al\n0.810753 0.118218 0.307465 Al\n0.692534 0.189247 0.881782 Al\n0.810752 0.503286 0.692535 Al\n0.189246 0.496713 0.307465 Al\n0.307465 0.189247 0.496713 Al\n0.118218 0.307465 0.810753 Al\n0.881781 0.692534 0.189246 Al\n0.503286 0.692534 0.810753 Al\n0.000000 0.000000 0.000000 Re\n",
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{
"id": "jvasp-22742",
"created_at": "2022-09-04T14:37:30.636093Z",
"updated_at": "2022-09-04T14:37:30.636103Z",
"structure_string": "Al12 Re2\n1.0\n5.068797 0.002847 0.000000\n-0.704718 5.019570 -0.000000\n-0.000000 -0.000000 9.112579\nAl Re\n12 2\ndirect\n0.324484 0.675516 0.000000 Al\n0.675516 0.324485 0.500000 Al\n0.675516 0.324485 0.000000 Al\n0.324484 0.675516 0.500000 Al\n0.128725 0.128725 0.601480 Al\n0.871275 0.871276 0.101480 Al\n0.128725 0.128725 0.898520 Al\n0.871275 0.871276 0.398520 Al\n0.390830 0.031069 0.250000 Al\n0.609170 0.968932 0.750000 Al\n0.031069 0.390830 0.250000 Al\n0.968932 0.609171 0.750000 Al\n0.546436 0.546436 0.250000 Re\n0.453564 0.453564 0.750000 Re\n",
"nsites": 14,
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"elements": [
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"density": 4.985760927828536,
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{
"id": "jvasp-22743",
"created_at": "2022-09-04T14:37:31.026984Z",
"updated_at": "2022-09-04T14:37:31.027011Z",
"structure_string": "Al12 Ru2\n1.0\n4.997211 0.010361 0.000000\n-0.650286 4.954731 -0.000000\n0.000000 -0.000000 9.084753\nAl Ru\n12 2\ndirect\n0.319141 0.680858 0.000000 Al\n0.680858 0.319142 0.500000 Al\n0.680858 0.319142 0.000000 Al\n0.319141 0.680858 0.500000 Al\n0.139769 0.139769 0.100021 Al\n0.860230 0.860230 0.600020 Al\n0.139769 0.139769 0.399979 Al\n0.860230 0.860230 0.899979 Al\n0.616788 0.976534 0.250000 Al\n0.383211 0.023466 0.750000 Al\n0.976533 0.616789 0.250000 Al\n0.023466 0.383211 0.750000 Al\n0.462175 0.462175 0.250000 Ru\n0.537824 0.537824 0.750000 Ru\n",
"nsites": 14,
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"elements": [
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"chemical_system": "Al-Ru",
"density": 3.881400516650439,
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"volume": 224.99820625145884,
"volume_molar": 9.678363348527121,
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{
"id": "jvasp-7066",
"created_at": "2022-09-04T14:36:10.416326Z",
"updated_at": "2022-09-04T14:36:10.416348Z",
"structure_string": "Al12 S18\n1.0\n3.269204 -5.662427 0.000000\n3.269204 5.662427 0.000000\n0.000000 0.000000 17.236578\nAl S\n12 18\ndirect\n0.987726 0.648029 0.549051 Al\n0.012273 0.351970 0.049051 Al\n0.660303 0.012273 0.215718 Al\n0.698336 0.003290 0.850775 Al\n0.301662 0.996709 0.350775 Al\n0.339696 0.987726 0.715718 Al\n0.003290 0.304954 0.684108 Al\n0.648029 0.660303 0.382384 Al\n0.351970 0.339696 0.882384 Al\n0.695045 0.698336 0.017440 Al\n0.996708 0.695045 0.184107 Al\n0.304954 0.301663 0.517441 Al\n0.351034 0.306603 0.662598 S\n0.712295 0.663847 0.873381 S\n0.693396 0.044430 0.995932 S\n0.341590 0.336716 0.014880 S\n0.336153 0.048448 0.206715 S\n0.955568 0.648965 0.329265 S\n0.004874 0.341591 0.181547 S\n0.648965 0.693396 0.162598 S\n0.287704 0.336152 0.373381 S\n-0.004875 0.658409 0.681547 S\n0.336716 -0.004875 0.848213 S\n0.951551 0.287704 0.540048 S\n0.306602 0.955568 0.495932 S\n0.663846 0.951551 0.706715 S\n0.048448 0.712295 0.040048 S\n0.663284 0.004874 0.348213 S\n0.044431 0.351034 0.829265 S\n0.658409 0.663283 0.514880 S\n",
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{
"id": "jvasp-30092",
"created_at": "2022-09-04T14:38:04.096451Z",
"updated_at": "2022-09-04T14:38:04.096486Z",
"structure_string": "Al12 S18\n1.0\n6.889837 -0.210934 -1.176951\n-3.553316 5.915123 0.562308\n-2.850383 0.041485 17.506953\nAl S\n12 18\ndirect\n0.715135 0.156597 0.844234 Al\n0.648569 0.539921 0.407667 Al\n0.211502 0.905461 0.649720 Al\n0.269518 0.171028 0.923950 Al\n0.452429 0.763113 0.263667 Al\n0.944052 0.731339 0.262674 Al\n0.230828 0.810696 0.124651 Al\n0.542108 0.996207 0.469154 Al\n0.266537 0.718328 0.953348 Al\n0.554922 0.404448 0.600659 Al\n0.366458 0.271646 0.211272 Al\n0.673994 0.715412 0.836357 Al\n0.660629 0.873433 0.938847 S\n0.120055 0.395577 0.872209 S\n0.835547 0.873231 0.337493 S\n0.841032 0.356885 0.460507 S\n0.013411 0.947191 0.148570 S\n0.604034 0.369207 0.881740 S\n0.588582 0.682048 0.502140 S\n0.935481 0.551813 0.673841 S\n0.066023 0.856491 0.845212 S\n0.056301 0.480067 0.046701 S\n0.291553 0.383427 0.306523 S\n0.582582 0.930525 0.736462 S\n0.438371 0.052483 0.036741 S\n0.334852 0.039896 0.533417 S\n0.333755 0.903737 0.335982 S\n0.738423 0.359338 0.230241 S\n0.290485 0.256658 0.671657 S\n0.392845 0.503814 0.098486 S\n",
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"elements": [
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"density_atomic": 0.04406142007265598,
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{
"id": "jvasp-22775",
"created_at": "2022-09-04T14:37:52.709495Z",
"updated_at": "2022-09-04T14:37:52.709522Z",
"structure_string": "Al12 Tc1\n1.0\n6.182153 0.000000 -2.185722\n-3.091077 5.353901 -2.185722\n-0.000000 -0.000000 6.557164\nAl Tc\n12 1\ndirect\n0.495924 0.307254 0.188670 Al\n0.307254 0.811330 0.118584 Al\n0.188669 0.881416 0.692745 Al\n0.692745 0.811330 0.504076 Al\n0.811330 0.118584 0.307254 Al\n0.692745 0.188670 0.881416 Al\n0.811330 0.504076 0.692745 Al\n0.188669 0.495924 0.307254 Al\n0.307254 0.188670 0.495924 Al\n0.118584 0.307254 0.811330 Al\n0.881415 0.692745 0.188670 Al\n0.504075 0.692745 0.811330 Al\n0.000000 0.000000 0.000000 Tc\n",
"nsites": 13,
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"elements": [
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"density": 3.2270624230705027,
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"volume": 217.03317871605023,
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{
"id": "jvasp-22774",
"created_at": "2022-09-04T14:37:38.935677Z",
"updated_at": "2022-09-04T14:37:38.935713Z",
"structure_string": "Al12 Tc2\n1.0\n5.061767 0.011353 -0.000000\n-0.721270 5.010128 0.000000\n-0.000000 0.000000 9.074344\nAl Tc\n12 2\ndirect\n0.324000 0.676001 0.000000 Al\n0.676001 0.323999 0.500000 Al\n0.676001 0.323999 0.000000 Al\n0.324000 0.676001 0.500000 Al\n0.131085 0.131085 0.601439 Al\n0.868915 0.868914 0.101439 Al\n0.131085 0.131085 0.898561 Al\n0.868915 0.868914 0.398561 Al\n0.392521 0.031082 0.250000 Al\n0.607479 0.968917 0.750000 Al\n0.031083 0.392521 0.250000 Al\n0.968918 0.607479 0.750000 Al\n0.546287 0.546286 0.250000 Tc\n0.453714 0.453713 0.750000 Tc\n",
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"volume": 230.2005824792751,
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{
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"created_at": "2022-09-04T14:37:42.089808Z",
"updated_at": "2022-09-04T14:37:42.089817Z",
"structure_string": "Al12 Te12 I4\n1.0\n4.141898 0.000000 0.000000\n0.000000 11.357082 0.000000\n0.000000 0.000000 19.904395\nAl Te I\n12 12 4\ndirect\n0.750000 0.837851 0.632950 Al\n0.750000 0.949815 0.101410 Al\n0.250000 0.050185 0.898590 Al\n0.750000 0.449815 0.398590 Al\n0.750000 0.828961 0.992272 Al\n0.250000 0.171038 0.007728 Al\n0.250000 0.550185 0.601410 Al\n0.250000 0.671038 0.492272 Al\n0.250000 0.662149 0.132950 Al\n0.750000 0.337851 0.867050 Al\n0.250000 0.162149 0.367050 Al\n0.750000 0.328961 0.507728 Al\n0.250000 0.091302 0.135222 Te\n0.250000 0.673839 -0.001061 Te\n0.750000 0.326160 0.001061 Te\n0.250000 0.173839 0.501061 Te\n0.750000 0.826160 0.498939 Te\n0.750000 0.908698 0.864778 Te\n0.750000 0.271288 0.308039 Te\n0.750000 0.408698 0.635222 Te\n0.750000 0.771288 0.191961 Te\n0.250000 0.228712 0.808039 Te\n0.250000 0.728712 0.691961 Te\n0.250000 0.591302 0.364778 Te\n0.750000 0.551586 0.830730 I\n0.750000 0.051586 0.669271 I\n0.250000 0.948414 0.330730 I\n0.250000 0.448414 0.169271 I\n",
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],
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{
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"created_at": "2022-09-04T14:38:34.952799Z",
"updated_at": "2022-09-04T14:38:34.952822Z",
"structure_string": "Al12 W1\n1.0\n6.228248 0.000000 -2.202018\n-3.114123 5.393820 -2.202018\n0.000000 0.000000 6.606053\nAl W\n12 1\ndirect\n0.495505 0.307446 0.188058 Al\n0.307447 0.811942 0.119388 Al\n0.188059 0.880612 0.692553 Al\n0.692554 0.811942 0.504495 Al\n0.811942 0.119388 0.307446 Al\n0.692554 0.188058 0.880611 Al\n0.811942 0.504495 0.692553 Al\n0.188059 0.495505 0.307446 Al\n0.307447 0.188058 0.495504 Al\n0.119388 0.307446 0.811941 Al\n0.880613 0.692554 0.188058 Al\n0.504496 0.692554 0.811941 Al\n0.000000 0.000000 0.000000 W\n",
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},
{
"id": "jvasp-59619",
"created_at": "2022-09-04T14:37:16.487281Z",
"updated_at": "2022-09-04T14:37:16.487302Z",
"structure_string": "Al16 Cr10\n1.0\n7.438494 -0.076203 -2.627088\n-3.691689 6.458206 -2.627088\n-0.044739 -0.076203 7.888649\nAl Cr\n16 10\ndirect\n0.699112 0.699113 0.699112 Al\n0.283056 0.041467 0.667118 Al\n0.041466 0.667118 0.283056 Al\n0.667117 0.283056 0.041466 Al\n0.041466 0.283056 0.667118 Al\n0.283056 0.667118 0.041466 Al\n0.381776 0.733712 0.733711 Al\n0.733711 0.733712 0.381776 Al\n0.667117 0.041467 0.283056 Al\n0.555429 0.336428 0.336427 Al\n0.336427 0.336428 0.555429 Al\n0.336427 0.555429 0.336427 Al\n-0.000077 0.643129 0.643128 Al\n0.643128 0.643129 -0.000077 Al\n0.643128 -0.000076 0.643128 Al\n0.733710 0.381777 0.733711 Al\n0.363631 0.017447 0.363631 Cr\n0.330526 0.986086 0.986085 Cr\n0.986085 0.986086 0.330526 Cr\n0.986085 0.330527 0.986085 Cr\n0.019220 0.800420 0.019220 Cr\n0.019220 0.019220 0.800420 Cr\n0.149680 0.149681 0.149680 Cr\n0.363631 0.363631 0.017447 Cr\n0.800420 0.019220 0.019219 Cr\n0.017447 0.363631 0.363631 Cr\n",
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{
"id": "jvasp-59483",
"created_at": "2022-09-04T14:37:37.404088Z",
"updated_at": "2022-09-04T14:37:37.404109Z",
"structure_string": "Al16 F48\n1.0\n10.303533 0.000000 -0.000000\n-0.000000 10.303533 -0.000000\n0.000000 -0.000000 7.256549\nAl F\n16 48\ndirect\n0.000000 0.836227 0.671783 Al\n0.250000 0.750000 0.000000 Al\n0.250000 0.250000 0.000000 Al\n0.750000 0.750000 0.000000 Al\n0.500000 0.000000 0.909041 Al\n0.000000 0.500000 0.090959 Al\n0.500000 0.000000 0.412881 Al\n0.000000 0.500000 0.587119 Al\n0.750000 0.250000 0.000000 Al\n0.500000 0.336227 0.328217 Al\n0.500000 0.663772 0.328217 Al\n0.836227 0.000000 0.328217 Al\n0.336227 0.500000 0.671783 Al\n0.663772 0.500000 0.671783 Al\n0.000000 0.163773 0.671783 Al\n0.163773 0.000000 0.328217 Al\n0.301448 0.627472 0.837206 F\n0.127472 0.801448 0.837206 F\n0.872528 0.198552 0.837206 F\n0.698552 0.627472 0.837206 F\n0.627472 0.698552 0.162794 F\n0.801448 0.127472 0.162794 F\n0.372528 0.301448 0.162794 F\n0.127472 0.198552 0.837206 F\n0.301448 0.372528 0.837206 F\n0.872528 0.801448 0.837206 F\n0.500000 0.000000 0.662215 F\n0.198552 0.127472 0.162794 F\n0.801448 0.872528 0.162794 F\n0.627472 0.301448 0.162794 F\n0.372528 0.698552 0.162794 F\n0.500000 0.000000 0.158778 F\n0.000000 0.500000 0.841222 F\n0.198552 0.872528 0.162794 F\n0.000000 0.500000 0.337785 F\n0.326435 0.000000 0.411487 F\n0.500000 0.173565 0.411487 F\n0.698552 0.372528 0.837206 F\n0.128845 0.628845 0.091345 F\n0.673565 0.000000 0.411487 F\n0.871155 0.628845 0.091345 F\n0.000000 0.000000 0.755732 F\n0.500000 0.500000 0.755732 F\n0.500000 0.500000 0.244268 F\n0.000000 0.000000 0.244268 F\n0.623504 0.376495 0.500000 F\n0.876495 0.876495 0.500000 F\n0.123505 0.123505 0.500000 F\n0.376495 0.623504 0.500000 F\n0.876495 0.123505 0.500000 F\n0.623504 0.623504 0.500000 F\n0.376495 0.376495 0.500000 F\n0.123505 0.876495 0.500000 F\n0.000000 0.673565 0.588513 F\n0.000000 0.326435 0.588513 F\n0.826434 0.500000 0.588513 F\n0.500000 0.826434 0.411487 F\n0.173565 0.500000 0.588513 F\n0.371155 0.128845 0.908655 F\n0.628845 0.871155 0.908655 F\n0.628845 0.128845 0.908655 F\n0.128845 0.371155 0.091345 F\n0.871155 0.371155 0.091345 F\n0.371155 0.871155 0.908655 F\n",
"nsites": 64,
"nelements": 2,
"elements": [
"Al",
"F"
],
"chemical_system": "Al-F",
"density": 2.8961807911490056,
"density_atomic": 0.08307636945025115,
"volume": 770.3755041718006,
"volume_molar": 7.248921444028984,
"formula_full": "Al16 F48",
"formula_reduced": "AlF3",
"formula_anonymous": "AB3",
"energy_above_hull": 0.0073349999999998,
"spacegroup": 129
}
]
}