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{
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{
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"created_at": "2022-09-04T14:38:41.493982Z",
"updated_at": "2022-09-04T14:38:41.494011Z",
"structure_string": "Dy6 Mn2 Al2 S14\n1.0\n9.486836 0.000000 0.000000\n-4.743418 8.215841 -0.000000\n0.000000 -0.000000 6.092760\nDy Mn Al S\n6 2 2 14\ndirect\n0.783851 0.158849 0.727048 Dy\n0.374998 0.216149 0.727048 Dy\n0.841151 0.625002 0.727048 Dy\n0.216149 0.841151 0.227048 Dy\n0.625002 0.783851 0.227048 Dy\n0.158849 0.374998 0.227048 Dy\n0.000000 0.000000 0.564891 Mn\n0.000000 0.000000 0.064891 Mn\n0.666667 0.333333 0.154229 Al\n0.333333 0.666667 0.654229 Al\n0.436320 0.522301 0.502598 S\n0.477699 0.914018 0.502598 S\n0.085982 0.563680 0.502598 S\n0.563680 0.477698 0.002598 S\n0.522302 0.085982 0.002598 S\n0.914019 0.436320 0.002598 S\n0.224974 0.126412 0.319781 S\n0.775026 0.873588 0.819781 S\n0.126412 0.901438 0.819781 S\n0.901438 0.775026 0.319781 S\n0.666667 0.333333 0.518679 S\n0.873589 0.098562 0.319781 S\n0.098562 0.224974 0.819781 S\n0.333333 0.666667 0.018679 S\n",
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{
"id": "jvasp-111654",
"created_at": "2022-09-04T14:38:40.772769Z",
"updated_at": "2022-09-04T14:38:40.772790Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n2.836979 -0.068999 0.030396\n0.122801 5.591196 1.297972\n-0.135991 -0.126406 12.433062\nLi Mn Co O\n7 2 3 12\ndirect\n0.000033 0.517944 0.979192 Li\n0.500088 0.345982 0.827416 Li\n0.499829 0.669735 0.162626 Li\n-0.000074 0.832856 0.334881 Li\n0.500065 0.991514 0.509324 Li\n0.000200 0.145049 0.682643 Li\n0.500054 0.825204 0.829516 Li\n-0.000016 0.001249 0.993164 Mn\n0.999946 0.332667 0.334861 Mn\n0.500005 0.499348 0.500633 Co\n0.499950 0.166443 0.167800 Co\n0.000034 0.668625 0.669767 Co\n0.000032 0.270767 0.492181 O\n0.499933 0.228708 0.010613 O\n0.000013 0.082970 0.847719 O\n0.999903 0.393005 0.176100 O\n0.499905 0.563966 0.337068 O\n-0.000028 0.721027 0.505760 O\n0.499996 0.892767 0.665891 O\n0.500022 0.774755 0.002536 O\n0.000064 0.587263 0.821483 O\n-0.000006 0.943677 0.162730 O\n0.499989 0.101934 0.329843 O\n0.500064 0.442545 0.656252 O\n",
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{
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"structure_string": "Fe4 P4 O16\n1.0\n5.068236 0.058516 1.193269\n0.817892 8.522747 -1.637873\n-0.172293 -0.057859 8.714104\nFe P O\n4 4 16\ndirect\n0.500034 0.500029 0.000001 Fe\n0.749995 0.749985 0.499992 Fe\n0.000037 0.000032 0.000001 Fe\n0.249995 0.249985 0.499993 Fe\n0.312483 0.562468 0.375003 P\n0.562518 0.812526 0.875003 P\n0.812486 0.062468 0.375003 P\n0.062514 0.312525 0.875001 P\n0.581280 0.855018 0.709070 O\n0.331270 0.605006 0.209089 O\n0.327846 0.326823 0.927222 O\n0.077790 0.076764 0.427261 O\n0.827853 0.826822 0.927224 O\n0.577788 0.576764 0.427261 O\n-0.004818 0.140713 0.863202 O\n0.845733 0.427559 0.000500 O\n0.495182 0.640715 0.863201 O\n0.245199 0.390640 0.363151 O\n0.831276 0.105004 0.209088 O\n0.595671 0.177474 0.500505 O\n0.345736 0.927561 0.000502 O\n0.095668 0.677474 0.500506 O\n0.745198 0.890642 0.363153 O\n0.081276 0.355016 0.709069 O\n",
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{
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"created_at": "2022-09-04T14:38:30.848308Z",
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"structure_string": "Rb4 B4 F16\n1.0\n5.554744 -0.000000 0.000000\n-0.000000 7.221382 0.000000\n0.000000 0.000000 9.034116\nRb B F\n4 4 16\ndirect\n0.250000 0.162245 0.815701 Rb\n0.749999 0.837755 0.184299 Rb\n0.749999 0.662245 0.684299 Rb\n0.250000 0.337755 0.315701 Rb\n0.250000 0.691650 0.935439 B\n0.250000 0.808349 0.435438 B\n0.749999 0.191651 0.564562 B\n0.749999 0.308349 0.064562 B\n0.542347 0.193827 0.076821 F\n0.042347 0.806172 0.923179 F\n0.250000 0.937885 0.317897 F\n0.749999 0.062114 0.682103 F\n0.749999 0.437885 0.182103 F\n0.250000 0.562114 0.817897 F\n0.250000 0.898268 0.573614 F\n0.042347 0.693827 0.423179 F\n0.749999 0.398268 0.926387 F\n0.250000 0.601732 0.073613 F\n0.957652 0.306172 0.576822 F\n0.457652 0.806172 0.923179 F\n0.957652 0.193827 0.076821 F\n0.542347 0.306172 0.576822 F\n0.749999 0.101732 0.426387 F\n0.457652 0.693827 0.423179 F\n",
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{
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"created_at": "2022-09-04T14:38:31.046659Z",
"updated_at": "2022-09-04T14:38:31.046685Z",
"structure_string": "Nb1 W7 Se16\n1.0\n-3.008432 5.991965 0.000000\n-0.000001 -0.000000 13.109390\n5.188301 2.604884 -0.000000\nNb W Se\n1 7 16\ndirect\n0.749934 0.750000 0.834726 Nb\n0.500090 0.250000 0.666606 W\n0.496184 0.750000 0.334312 W\n0.750064 0.250000 0.166632 W\n0.003685 0.750000 0.334313 W\n0.250065 0.250000 0.166656 W\n0.249934 0.750000 0.830462 W\n0.000039 0.250000 0.666605 W\n0.749935 0.878243 0.175232 Se\n0.495981 0.621032 0.664131 Se\n0.250064 0.122453 0.833183 Se\n0.500025 0.122416 0.333285 Se\n0.495981 0.878968 0.664131 Se\n0.003888 0.621032 0.664131 Se\n0.750064 0.122362 0.833362 Se\n0.750064 0.377638 0.833362 Se\n0.003888 0.878968 0.664131 Se\n0.749935 0.621757 0.175232 Se\n0.249935 0.877494 0.163231 Se\n0.000104 0.377584 0.333285 Se\n0.000104 0.122416 0.333285 Se\n0.249935 0.622506 0.163231 Se\n0.500025 0.377584 0.333285 Se\n0.250064 0.377547 0.833183 Se\n",
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{
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"structure_string": "Li4 Al4 Ni4 O12\n1.0\n5.328401 -0.040994 -1.664262\n2.201105 5.095653 -1.922470\n0.083142 -0.024111 8.757941\nLi Al Ni O\n4 4 4 12\ndirect\n0.941552 0.132511 0.376855 Li\n0.441551 0.632512 0.876860 Li\n0.558447 0.367490 0.123142 Li\n0.058447 0.867490 0.623144 Li\n0.627185 0.786450 0.376085 Al\n0.127186 0.286452 0.876085 Al\n0.872813 0.713550 0.123915 Al\n0.372813 0.213549 0.623915 Al\n0.281497 0.463974 0.370296 Ni\n0.218503 0.036029 0.129705 Ni\n0.781495 0.963971 0.870295 Ni\n0.718502 0.536027 0.629704 Ni\n0.860841 0.021190 0.115897 O\n0.942504 0.789643 0.359341 O\n0.442503 0.289643 0.859342 O\n0.557494 0.710357 0.140658 O\n0.057496 0.210357 0.640658 O\n0.327636 0.095749 0.385180 O\n0.827634 0.595749 0.885180 O\n0.172364 0.404253 0.114819 O\n0.672362 0.904252 0.614819 O\n0.639159 0.478810 0.384102 O\n0.139159 0.978810 0.884102 O\n0.360838 0.521192 0.615898 O\n",
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"structure_string": "Er8 Al4 Ge12\n1.0\n4.155004 -0.000000 0.000000\n0.000000 6.779811 0.000000\n-0.000000 -0.000000 17.596537\nEr Al Ge\n8 4 12\ndirect\n0.250000 0.667141 0.704181 Er\n0.749999 0.332859 0.295820 Er\n0.749999 0.832859 0.204180 Er\n0.250000 0.167141 0.795820 Er\n0.250000 0.667421 0.913750 Er\n0.749999 0.332579 0.086250 Er\n0.749999 0.832579 0.413750 Er\n0.250000 0.167421 0.586251 Er\n0.749999 0.550904 0.564201 Al\n0.250000 0.449096 0.435799 Al\n0.250000 0.949096 0.064201 Al\n0.749999 0.050904 0.935799 Al\n0.749999 0.855947 0.812309 Ge\n0.250000 0.753579 0.533461 Ge\n0.749999 0.246420 0.466539 Ge\n0.749999 0.746420 0.033461 Ge\n0.250000 0.253579 0.966539 Ge\n0.250000 0.540268 0.171535 Ge\n0.749999 0.459732 0.828465 Ge\n0.749999 0.959732 0.671535 Ge\n0.250000 0.040268 0.328465 Ge\n0.250000 0.644053 0.312309 Ge\n0.749999 0.355947 0.687691 Ge\n0.250000 0.144053 0.187691 Ge\n",
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"structure_string": "Ti2 Al2 W4 O16\n1.0\n5.563548 -0.000000 0.000000\n-0.000000 4.383942 2.254647\n0.000000 -0.216014 10.236605\nTi Al W O\n2 2 4 16\ndirect\n0.374152 0.500000 0.750000 Ti\n0.625848 0.500000 0.250000 Ti\n0.648208 0.000001 0.750000 Al\n0.351792 0.000000 0.250000 Al\n0.134127 0.222537 0.505699 W\n0.134127 0.777463 0.994301 W\n0.865873 0.777463 0.494301 W\n0.865873 0.222537 0.005699 W\n0.123182 0.295845 0.115919 O\n0.876818 0.704156 0.884082 O\n0.354735 0.212278 0.362655 O\n0.354735 0.787722 0.137346 O\n0.645266 0.787723 0.637346 O\n0.645266 0.212278 0.862655 O\n0.141734 0.220543 0.871444 O\n0.609982 0.731260 0.365267 O\n0.858266 0.779458 0.128557 O\n0.858266 0.220542 0.371444 O\n0.876818 0.295845 0.615919 O\n0.609982 0.268740 0.134734 O\n0.390019 0.268741 0.634734 O\n0.390019 0.731260 0.865267 O\n0.141734 0.779458 0.628557 O\n0.123182 0.704155 0.384082 O\n",
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"structure_string": "Li4 V4 F16\n1.0\n5.040574 0.000000 0.000000\n-0.000000 6.922504 1.832225\n-0.000000 -0.008033 7.956598\nLi V F\n4 4 16\ndirect\n0.794588 0.007443 0.136740 Li\n0.705410 0.507443 0.136739 Li\n0.294589 0.492557 0.863260 Li\n0.205411 -0.007443 0.863260 Li\n0.278205 0.768436 0.329487 V\n0.221794 0.268436 0.329487 V\n0.778205 0.731564 0.670512 V\n0.721794 0.231564 0.670513 V\n0.401413 0.261932 0.793848 F\n0.098587 0.761932 0.793848 F\n0.906779 0.473051 0.673582 F\n0.043002 0.167810 0.553042 F\n0.593219 0.973051 0.673581 F\n0.456998 0.667810 0.553041 F\n0.543002 0.332190 0.446958 F\n0.901412 0.238068 0.206152 F\n0.956997 0.832190 0.446958 F\n0.093220 0.526949 0.326418 F\n0.626083 0.618217 0.890321 F\n0.598587 0.738067 0.206151 F\n0.373916 0.381783 0.109679 F\n0.126084 0.881783 0.109679 F\n0.406780 0.026949 0.326418 F\n0.873916 0.118217 0.890321 F\n",
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"density": 3.202030911266838,
"density_atomic": 0.08642205305583295,
"volume": 277.7068948419312,
"volume_molar": 6.968291711502615,
"formula_full": "Li4 V4 F16",
"formula_reduced": "LiVF4",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.3184542216666666,
"spacegroup": 14
},
{
"id": "jvasp-59746",
"created_at": "2022-09-04T14:38:31.031123Z",
"updated_at": "2022-09-04T14:38:31.031149Z",
"structure_string": "Sb8 O16\n1.0\n6.447878 -0.000000 3.722684\n2.149292 6.079117 3.722684\n-0.000000 -0.000000 7.445369\nSb O\n8 16\ndirect\n0.751194 0.751194 0.751193 Sb\n0.753582 0.248806 0.248805 Sb\n0.248806 0.753582 0.248805 Sb\n0.246418 0.751194 0.751194 Sb\n0.751194 0.246418 0.751193 Sb\n0.751194 0.751194 0.246417 Sb\n0.248806 0.248806 0.248806 Sb\n0.248806 0.248806 0.753582 Sb\n0.179632 0.179632 0.570368 O\n0.179631 0.570369 0.179631 O\n0.429631 0.820369 0.429631 O\n0.820368 0.429632 0.820368 O\n-0.000000 0.500000 -0.000000 O\n0.820368 0.820369 0.429631 O\n0.570368 0.179632 0.179631 O\n0.570368 0.570369 0.179631 O\n0.570368 0.179632 0.570368 O\n0.429631 0.820369 0.820368 O\n0.179631 0.570369 0.570368 O\n0.000000 0.000000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 -0.000000 O\n0.429632 0.429632 0.820368 O\n0.820368 0.429632 0.429631 O\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Sb",
"O"
],
"chemical_system": "O-Sb",
"density": 6.998992450815642,
"density_atomic": 0.08223708379270962,
"volume": 291.8391423082979,
"volume_molar": 7.322901642742672,
"formula_full": "Sb8 O16",
"formula_reduced": "SbO2",
"formula_anonymous": "AB2",
"energy_above_hull": 1.5454277000000003,
"spacegroup": 227
}
]
}