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{
"id": "jvasp-44623",
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"structure_string": "Mn6 Fe2 O16\n1.0\n5.669855 0.000019 0.000077\n-2.834912 4.910210 -0.000153\n0.000172 -0.000297 8.605487\nMn Fe O\n6 2 16\ndirect\n0.167326 0.832694 0.209306 Mn\n0.167320 0.334650 0.209281 Mn\n0.665364 0.832697 0.209295 Mn\n0.334635 0.167332 0.709294 Mn\n0.832674 0.665368 0.709306 Mn\n0.832679 0.167329 0.709281 Mn\n0.333332 0.666665 0.488715 Fe\n0.666667 0.333333 0.988715 Fe\n0.829968 0.659919 0.100375 O\n0.666661 0.333335 0.595583 O\n0.522375 0.044767 0.841648 O\n0.522379 0.477636 0.841676 O\n0.659910 0.829942 0.600367 O\n0.340090 0.170032 0.100366 O\n0.477624 0.522390 0.341647 O\n0.000002 0.000039 0.319602 O\n0.170045 0.340083 0.600357 O\n0.999997 0.000037 0.819603 O\n0.955239 0.477636 0.841662 O\n0.333339 0.666674 0.095583 O\n0.044760 0.522394 0.341661 O\n0.170031 0.829949 0.600375 O\n0.477620 0.955256 0.341676 O\n0.829954 0.170039 0.100357 O\n",
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{
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"structure_string": "Sr4 H8 Cl8 O4\n1.0\n4.045157 0.000000 0.000000\n0.000000 8.110961 0.000000\n0.000000 0.000000 12.091593\nSr H Cl O\n4 8 8 4\ndirect\n0.750000 0.288208 0.483348 Sr\n0.750000 0.788208 0.016651 Sr\n0.250000 0.711792 0.516651 Sr\n0.250000 0.211792 -0.016651 Sr\n0.750000 0.100981 0.245094 H\n0.250000 0.399019 0.745094 H\n0.250000 0.899019 0.754906 H\n0.750000 0.600981 0.254906 H\n0.750000 0.058244 0.832062 H\n0.250000 0.441756 0.332063 H\n0.250000 0.941756 0.167937 H\n0.750000 0.558244 0.667937 H\n0.250000 0.257289 0.694170 Cl\n0.250000 0.757288 0.805830 Cl\n0.750000 0.742711 0.305830 Cl\n0.750000 0.242711 0.194170 Cl\n0.250000 0.542898 0.114802 Cl\n0.250000 0.042898 0.385198 Cl\n0.750000 0.457102 0.885197 Cl\n0.750000 -0.042898 0.614802 Cl\n0.750000 0.555918 0.587006 O\n0.250000 0.444082 0.412994 O\n0.250000 0.944082 0.087006 O\n0.750000 0.055918 0.912993 O\n",
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{
"id": "jvasp-29488",
"created_at": "2022-09-04T14:38:17.094320Z",
"updated_at": "2022-09-04T14:38:17.094331Z",
"structure_string": "Au4 Se4 Cl4 O12\n1.0\n4.189923 0.005270 0.117821\n0.390869 9.677312 1.665637\n0.092445 0.058945 10.675036\nAu Se Cl O\n4 4 4 12\ndirect\n0.006982 0.577249 0.189501 Au\n0.000000 0.000000 0.000000 Au\n0.993016 0.422751 0.810500 Au\n-0.000001 -0.000000 0.500000 Au\n0.694518 0.862237 0.275483 Se\n0.226910 0.714395 0.898792 Se\n0.773089 0.285604 0.101209 Se\n0.305481 0.137763 0.724518 Se\n0.276940 0.199312 0.433340 Cl\n0.723058 0.800687 0.566660 Cl\n0.346564 0.501422 0.649125 Cl\n0.653434 0.498577 0.350876 Cl\n0.374591 0.049679 0.878243 O\n0.625408 0.950321 0.121758 O\n0.653482 0.354610 0.948122 O\n0.035898 0.759349 0.249019 O\n0.087336 0.169872 0.070798 O\n0.070079 0.395848 0.129301 O\n0.912662 0.830127 0.929203 O\n0.346516 0.645389 0.051879 O\n0.964101 0.240650 0.750982 O\n0.918522 0.993740 0.317242 O\n0.929919 0.604152 0.870700 O\n0.081477 0.006259 0.682759 O\n",
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{
"id": "jvasp-44609",
"created_at": "2022-09-04T14:38:30.456168Z",
"updated_at": "2022-09-04T14:38:30.456195Z",
"structure_string": "Li7 Co5 O12\n1.0\n4.868905 0.084679 -0.068534\n2.201531 4.343577 0.068534\n-0.560099 0.894291 9.182267\nLi Co O\n7 5 12\ndirect\n0.251262 0.251262 0.750000 Li\n0.181697 0.647059 0.509892 Li\n0.309927 0.850484 0.988490 Li\n0.647058 0.181697 0.990108 Li\n0.850482 0.309928 0.511510 Li\n0.752782 0.752784 0.250000 Li\n0.916449 0.916451 0.750000 Li\n0.422538 0.422539 0.250000 Co\n0.510653 -0.007071 0.504354 Co\n0.578940 0.578941 0.750000 Co\n0.082873 0.082873 0.250000 Co\n-0.007071 0.510653 0.995647 Co\n0.766282 0.074309 0.364747 O\n0.929715 0.252624 0.872073 O\n0.252623 0.929717 0.627927 O\n0.168173 0.336864 0.373848 O\n0.336863 0.168173 0.126152 O\n0.281231 0.545544 0.875323 O\n0.545543 0.281232 0.624677 O\n0.428873 0.743265 0.364295 O\n0.743263 0.428874 0.135705 O\n0.645387 0.830136 0.879486 O\n0.830134 0.645388 0.620515 O\n0.074308 0.766284 0.135253 O\n",
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{
"id": "jvasp-42997",
"created_at": "2022-09-04T14:38:10.617996Z",
"updated_at": "2022-09-04T14:38:10.618012Z",
"structure_string": "Fe2 Ni2 P4 O16\n1.0\n0.000000 4.732915 -0.021332\n5.735550 0.000000 0.000000\n0.000000 0.010993 -9.692121\nFe Ni P O\n2 2 4 16\ndirect\n0.061780 0.750000 0.271287 Fe\n0.938219 0.250000 0.728713 Fe\n0.567523 0.250000 0.224003 Ni\n0.432476 0.750000 0.775996 Ni\n0.615676 0.750000 0.085208 P\n0.107827 0.250000 0.406090 P\n0.892171 0.750000 0.593909 P\n0.384322 0.250000 0.914792 P\n0.232780 0.040760 0.839452 O\n0.232780 0.459240 0.839452 O\n0.738366 0.539587 0.666841 O\n0.738366 0.960413 0.666841 O\n0.212125 0.750000 0.614389 O\n0.162615 0.250000 0.561967 O\n0.837383 0.750000 0.438032 O\n0.767218 0.540761 0.160548 O\n0.261633 0.460413 0.333158 O\n0.261633 0.039587 0.333158 O\n0.702272 0.250000 0.887607 O\n0.767218 0.959240 0.160548 O\n0.297726 0.750000 0.112393 O\n0.322004 0.250000 0.069458 O\n0.787873 0.250000 0.385610 O\n0.677995 0.750000 0.930541 O\n",
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{
"id": "jvasp-32267",
"created_at": "2022-09-04T14:38:04.993590Z",
"updated_at": "2022-09-04T14:38:04.993614Z",
"structure_string": "H8 Se4 O12\n1.0\n5.065709 0.000000 0.000000\n0.000000 5.882237 0.000000\n0.000000 0.000000 9.011356\nH Se O\n8 4 12\ndirect\n0.340686 0.932583 0.545253 H\n0.840686 0.067418 0.954748 H\n0.159314 0.432583 0.454748 H\n0.659314 0.567418 0.045252 H\n0.678658 0.806959 0.385528 H\n0.178658 0.193041 0.114472 H\n0.821342 0.306959 0.614472 H\n0.321342 0.693042 0.885529 H\n0.894817 0.755761 0.788749 Se\n0.394817 0.244239 0.711251 Se\n0.105183 0.744240 0.288749 Se\n0.605183 0.255761 0.211251 Se\n0.646508 0.547068 0.158590 O\n0.146508 0.452932 0.341410 O\n0.853492 0.047068 0.841410 O\n0.353492 0.952932 0.658591 O\n0.357278 0.877849 0.374755 O\n0.857278 0.122152 0.125245 O\n0.865354 0.822098 0.423840 O\n0.642722 0.622152 0.874755 O\n0.365354 0.177902 0.076160 O\n0.142722 0.377849 0.625245 O\n0.134646 0.677903 0.923840 O\n0.634646 0.322098 0.576161 O\n",
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{
"id": "jvasp-34078",
"created_at": "2022-09-04T14:38:30.375660Z",
"updated_at": "2022-09-04T14:38:30.375689Z",
"structure_string": "Te10 Mo8 S6\n1.0\n3.063964 -6.100346 -0.079015\n-5.276298 -2.643935 -0.058624\n1.820604 2.629028 -13.989307\nTe Mo S\n10 8 6\ndirect\n0.903067 0.481696 0.612459 Te\n0.047693 0.399992 0.119684 Te\n0.457446 0.608421 0.889977 Te\n0.097010 0.514933 0.378861 Te\n0.785902 0.890357 0.113184 Te\n0.158926 0.984194 0.617350 Te\n0.205070 0.101086 0.882347 Te\n0.650631 0.984703 0.618251 Te\n0.711400 0.105297 0.882184 Te\n0.594437 0.517748 0.387361 Te\n0.430933 0.221082 0.751509 Mo\n0.809226 0.286173 0.248868 Mo\n0.680377 0.701897 0.750772 Mo\n0.328388 0.274057 0.249581 Mo\n0.181775 0.701714 0.749826 Mo\n0.076450 0.806084 0.249746 Mo\n0.932056 0.218073 0.749340 Mo\n0.560947 0.790486 0.250353 Mo\n0.300931 0.904538 0.140593 S\n0.952247 0.590694 0.852909 S\n0.544509 0.410244 0.146165 S\n0.342798 0.005993 0.359562 S\n0.837062 0.002527 0.351789 S\n0.410706 0.498029 0.647335 S\n",
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"created_at": "2022-09-04T14:38:29.634805Z",
"updated_at": "2022-09-04T14:38:29.634825Z",
"structure_string": "Na2 Sm6 Si2 S14\n1.0\n5.065728 -8.774099 0.000000\n5.065728 8.774099 -0.000000\n0.000000 -0.000000 5.746581\nNa Sm Si S\n2 6 2 14\ndirect\n0.000000 0.000000 0.980383 Na\n0.000000 0.000000 0.480383 Na\n0.361173 0.234507 0.249622 Sm\n0.234507 0.873333 0.749622 Sm\n0.873333 0.638827 0.249622 Sm\n0.765494 0.126668 0.249622 Sm\n0.126668 0.361173 0.749622 Sm\n0.638827 0.765494 0.749622 Sm\n0.333333 0.666667 0.335357 Si\n0.666667 0.333333 0.835357 Si\n0.477656 0.889244 0.483331 S\n0.889244 0.411587 0.983331 S\n0.588413 0.477656 0.983331 S\n0.522344 0.110756 0.983331 S\n0.333333 0.666667 0.967147 S\n0.666667 0.333333 0.467148 S\n0.831347 0.091165 0.728816 S\n0.110756 0.588413 0.483331 S\n0.740182 0.831347 0.228817 S\n0.091165 0.259818 0.228817 S\n0.411587 0.522344 0.483331 S\n0.259818 0.168654 0.728816 S\n0.908836 0.740182 0.728816 S\n0.168654 0.908836 0.228817 S\n",
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{
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"created_at": "2022-09-04T14:38:10.877099Z",
"updated_at": "2022-09-04T14:38:10.877115Z",
"structure_string": "Na12 Ni4 O8\n1.0\n0.000000 5.719251 -0.068504\n8.722446 0.000000 0.000000\n0.000000 -2.909499 -7.273126\nNa Ni O\n12 4 8\ndirect\n0.266495 0.284131 0.189969 Na\n0.236477 0.966891 0.372914 Na\n0.255014 0.536989 0.498100 Na\n0.266495 0.215870 0.689969 Na\n0.236477 0.533110 0.872914 Na\n0.255014 0.963012 -0.001901 Na\n0.733505 0.715870 0.810031 Na\n0.763522 0.466891 0.127086 Na\n0.733505 0.784131 0.310031 Na\n0.744986 0.463012 0.501900 Na\n0.763522 0.033110 0.627086 Na\n0.744986 0.036989 0.001900 Na\n0.200607 0.822596 0.670372 Ni\n0.799393 0.322596 0.829629 Ni\n0.200607 0.677405 0.170371 Ni\n0.799393 0.177404 0.329628 Ni\n0.445818 0.960118 0.724393 O\n0.445818 0.539883 0.224392 O\n0.554182 0.039883 0.275607 O\n0.034441 0.179710 0.888652 O\n0.965559 0.679710 0.611348 O\n0.034441 0.320290 0.388652 O\n0.965559 0.820290 0.111348 O\n0.554182 0.460117 0.775608 O\n",
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{
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"created_at": "2022-09-04T14:38:04.545994Z",
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"structure_string": "Ti6 Cl18\n1.0\n6.019427 0.000000 0.080532\n3.009713 5.183051 0.040265\n-0.144477 0.000000 17.616810\nTi Cl\n6 18\ndirect\n0.328801 0.677642 0.333278 Ti\n0.671198 0.322358 0.666722 Ti\n0.338822 0.322356 0.000000 Ti\n0.993555 0.677642 0.666722 Ti\n0.661178 0.677644 0.000000 Ti\n0.006445 0.322358 0.333278 Ti\n0.999718 0.342260 0.078413 Cl\n0.667308 0.342261 0.411693 Cl\n0.325668 0.342249 0.254864 Cl\n0.011379 -0.000000 0.251006 Cl\n0.000281 0.657740 0.921587 Cl\n0.341978 0.657740 0.078413 Cl\n0.332691 0.657739 0.588307 Cl\n0.009569 0.657739 0.411693 Cl\n0.343707 -0.000000 0.917744 Cl\n0.990431 0.342261 0.588307 Cl\n0.656292 -0.000000 0.082256 Cl\n0.323832 -0.000000 0.415555 Cl\n0.676168 -0.000000 0.584445 Cl\n0.988621 -0.000000 0.748994 Cl\n0.674331 0.657750 0.745137 Cl\n0.658021 0.342260 0.921587 Cl\n0.332081 0.342249 0.745137 Cl\n0.667919 0.657750 0.254864 Cl\n",
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"volume_molar": 13.792888115840121,
"formula_full": "Ti6 Cl18",
"formula_reduced": "TiCl3",
"formula_anonymous": "AB3",
"energy_above_hull": 0.6141226339583332,
"spacegroup": 12
},
{
"id": "jvasp-14109",
"created_at": "2022-09-04T14:38:17.643334Z",
"updated_at": "2022-09-04T14:38:17.643362Z",
"structure_string": "P4 Cl20\n1.0\n8.982714 0.000000 -0.000000\n-0.000000 8.982714 0.000000\n-0.000000 0.000000 7.634685\nP Cl\n4 20\ndirect\n0.500000 0.500000 0.000000 P\n0.000000 0.000000 0.000000 P\n0.500000 -0.000000 0.613829 P\n0.000000 0.500000 0.386170 P\n0.921039 0.728217 0.391393 Cl\n0.771783 0.421039 0.391393 Cl\n0.271783 0.921039 0.608606 Cl\n0.421039 0.228217 0.608606 Cl\n0.578960 0.771783 0.608606 Cl\n0.728217 0.078960 0.608606 Cl\n0.000000 0.500000 0.678327 Cl\n0.500000 -0.000000 0.321672 Cl\n0.000000 0.500000 0.103678 Cl\n0.328457 0.551122 0.852419 Cl\n0.078960 0.271783 0.391393 Cl\n0.051122 0.171542 0.852419 Cl\n0.948878 0.828457 0.852419 Cl\n0.671542 0.448878 0.852419 Cl\n0.171542 0.948878 0.147580 Cl\n0.448878 0.328457 0.147580 Cl\n0.551122 0.671542 0.147580 Cl\n0.828457 0.051122 0.147580 Cl\n0.500000 -0.000000 0.896321 Cl\n0.228217 0.578960 0.391393 Cl\n",
"nsites": 24,
"nelements": 2,
"elements": [
"P",
"Cl"
],
"chemical_system": "Cl-P",
"density": 2.245248391556522,
"density_atomic": 0.03895874638302818,
"volume": 616.0362493197485,
"volume_molar": 15.457737527774919,
"formula_full": "P4 Cl20",
"formula_reduced": "PCl5",
"formula_anonymous": "AB5",
"energy_above_hull": 0.5514826395833333,
"spacegroup": 85
}
]
}