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{
"id": "jvasp-21774",
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"structure_string": "Sr4 Zn4 Sb8\n1.0\n4.438553 -0.000000 0.000000\n-0.000000 4.476713 0.000000\n0.000000 0.000000 22.713427\nSr Zn Sb\n4 4 8\ndirect\n0.250000 0.770456 0.616867 Sr\n0.750000 0.229544 0.383133 Sr\n0.750000 0.270456 0.883133 Sr\n0.250000 0.729543 0.116867 Sr\n0.250000 0.271228 0.750024 Zn\n0.750000 0.728772 0.249976 Zn\n0.750000 0.771227 0.749976 Zn\n0.250000 0.228772 0.250024 Zn\n0.250000 0.221129 0.001132 Sb\n0.750000 0.778871 0.998868 Sb\n0.750000 0.721128 0.498868 Sb\n0.250000 0.278871 0.501132 Sb\n0.250000 0.729333 0.324437 Sb\n0.750000 0.270666 0.675563 Sb\n0.750000 0.229333 0.175563 Sb\n0.250000 0.770666 0.824437 Sb\n",
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{
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"structure_string": "Sr4 Zn4 P8 O28\n1.0\n5.355817 0.000000 -0.010257\n0.000000 8.230330 0.000000\n0.010275 0.000000 12.787693\nSr Zn P O\n4 4 8 28\ndirect\n0.712036 0.662628 0.720335 Sr\n0.787963 0.162628 0.779664 Sr\n0.287964 0.337372 0.279664 Sr\n0.212036 0.837372 0.220336 Sr\n0.668668 0.649949 0.394899 Zn\n0.331331 0.350051 0.605101 Zn\n0.831332 0.149949 0.105101 Zn\n0.168668 0.850051 0.894899 Zn\n0.251314 0.467419 0.836886 P\n0.180511 0.699008 0.518700 P\n0.819489 0.300993 0.481299 P\n0.748686 0.532581 0.163113 P\n0.680511 0.800992 0.018700 P\n0.751315 0.032581 0.336886 P\n0.248685 0.967419 0.663113 P\n0.319488 0.199008 0.981299 P\n0.770928 0.111926 0.452578 O\n0.444831 0.380941 0.767611 O\n0.292407 0.681087 0.408914 O\n0.792407 0.818913 0.908914 O\n0.169653 0.144715 0.651510 O\n0.830347 0.855285 0.348490 O\n0.173258 0.099055 0.899437 O\n0.229071 0.888074 0.547422 O\n0.899209 0.666699 0.526736 O\n0.014998 0.555619 0.201281 O\n0.326741 0.599055 0.600563 O\n0.944832 0.119059 0.267611 O\n0.555169 0.619059 0.232388 O\n0.485002 0.055619 0.298719 O\n0.669653 0.355285 0.151510 O\n0.600791 0.166699 0.973263 O\n0.207592 0.181087 0.091086 O\n0.100791 0.333301 0.473264 O\n0.729072 0.611926 0.047422 O\n0.826742 0.900944 0.100563 O\n0.985002 0.444381 0.798718 O\n0.330346 0.644714 0.848490 O\n0.707592 0.318913 0.591086 O\n0.055168 0.880940 0.732388 O\n0.270928 0.388074 0.952578 O\n0.673258 0.400944 0.399437 O\n0.514998 0.944381 0.701281 O\n0.399209 0.833301 0.026736 O\n",
"nsites": 44,
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"formula_full": "Sr4 Zn4 P8 O28",
"formula_reduced": "SrZnP2O7",
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{
"id": "jvasp-9729",
"created_at": "2022-09-04T14:37:06.966995Z",
"updated_at": "2022-09-04T14:37:06.967005Z",
"structure_string": "Sr4 Zn4 O8\n1.0\n3.358940 0.000000 0.000000\n-0.000000 5.866866 0.000000\n0.000000 0.000000 11.389466\nSr Zn O\n4 4 8\ndirect\n0.250000 0.318993 0.632969 Sr\n0.750000 0.681008 0.367032 Sr\n0.250000 0.818993 0.867032 Sr\n0.750000 0.181008 0.132968 Sr\n0.750000 0.805983 0.628106 Zn\n0.750000 0.305983 0.871895 Zn\n0.250000 0.194018 0.371895 Zn\n0.250000 0.694018 0.128106 Zn\n0.250000 0.238797 0.961222 O\n0.750000 0.761204 0.038778 O\n0.250000 0.738797 0.538778 O\n0.750000 0.261204 0.461222 O\n0.250000 0.441000 0.241205 O\n0.750000 0.059001 0.741205 O\n0.250000 0.941000 0.258795 O\n0.750000 0.559001 0.758795 O\n",
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{
"id": "jvasp-90471",
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"updated_at": "2022-09-04T14:35:54.600397Z",
"structure_string": "Sr4 Zn4\n1.0\n4.681224 0.000000 0.000000\n-0.000000 6.266820 0.000000\n0.000000 0.000000 8.448737\nSr Zn\n4 4\ndirect\n0.250000 0.379403 0.679549 Sr\n0.749999 0.620597 0.320452 Sr\n0.749999 0.879403 0.820452 Sr\n0.250000 0.120597 0.179548 Sr\n0.250000 0.892113 0.529343 Zn\n0.749999 0.107887 0.470658 Zn\n0.749999 0.392113 0.970658 Zn\n0.250000 0.607887 0.029343 Zn\n",
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"elements": [
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"volume": 247.85542832761496,
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{
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"created_at": "2022-09-04T14:36:53.410574Z",
"updated_at": "2022-09-04T14:36:53.410593Z",
"structure_string": "Sr4 Zn3 F14\n1.0\n6.834331 -0.000000 0.000934\n3.417166 5.918062 0.000467\n-0.001520 -0.000000 7.147279\nSr Zn F\n4 3 14\ndirect\n0.005581 0.000000 0.469486 Sr\n0.338895 0.333333 0.231749 Sr\n0.672229 0.666666 0.231749 Sr\n0.005561 0.000000 0.994016 Sr\n0.464210 0.541350 0.731754 Zn\n0.005560 0.458650 0.731754 Zn\n0.546930 0.000000 0.731748 Zn\n0.765262 0.240249 0.731749 F\n0.005514 0.390268 0.001398 F\n0.395782 0.609732 0.001398 F\n0.245849 0.000000 0.731760 F\n0.738801 0.266744 0.231763 F\n0.005545 0.733256 0.231764 F\n0.005511 0.759751 0.731750 F\n0.615292 0.000000 0.462103 F\n0.672224 0.666645 0.731758 F\n0.338869 0.333355 0.731758 F\n0.005569 0.390222 0.462110 F\n0.395792 0.609778 0.462110 F\n0.272316 0.000000 0.231722 F\n0.615313 0.000000 0.001396 F\n",
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{
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"created_at": "2022-09-04T14:37:05.881609Z",
"updated_at": "2022-09-04T14:37:05.881631Z",
"structure_string": "Sr4 Zn3 F14\n1.0\n6.834331 -0.000000 0.000933\n3.417166 5.918015 0.000467\n-0.001520 -0.000000 7.147279\nSr Zn F\n4 3 14\ndirect\n0.005581 0.000000 0.469486 Sr\n0.338895 0.333333 0.231749 Sr\n0.672229 0.666666 0.231749 Sr\n0.005561 0.000000 0.994016 Sr\n0.464210 0.541350 0.731754 Zn\n0.005560 0.458649 0.731754 Zn\n0.546930 0.000000 0.731748 Zn\n0.765262 0.240249 0.731749 F\n0.005514 0.390268 0.001398 F\n0.395782 0.609732 0.001398 F\n0.245849 0.000000 0.731760 F\n0.738801 0.266744 0.231763 F\n0.005545 0.733255 0.231764 F\n0.005511 0.759750 0.731750 F\n0.615292 0.000000 0.462103 F\n0.672225 0.666644 0.731758 F\n0.338869 0.333355 0.731758 F\n0.005569 0.390222 0.462110 F\n0.395792 0.609777 0.462110 F\n0.272316 0.000000 0.231722 F\n0.615313 0.000000 0.001396 F\n",
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{
"id": "jvasp-95373",
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"structure_string": "Sr4 Y8 S16\n1.0\n3.987291 0.000000 0.000000\n-0.000000 11.978445 0.000000\n0.000000 0.000000 14.332949\nSr Y S\n4 8 16\ndirect\n0.750000 0.742659 0.838059 Sr\n0.250000 0.257341 0.161941 Sr\n0.750000 0.242659 0.661941 Sr\n0.250000 0.757341 0.338059 Sr\n0.750000 0.580628 0.100815 Y\n0.750000 0.080628 0.399185 Y\n0.250000 0.919372 0.600815 Y\n0.750000 0.068898 0.890245 Y\n0.250000 0.931103 0.109756 Y\n0.750000 0.568898 0.609756 Y\n0.250000 0.431102 0.390244 Y\n0.250000 0.419372 0.899185 Y\n0.250000 0.521836 0.216074 S\n0.750000 0.478164 0.783926 S\n0.250000 0.631259 0.973307 S\n0.250000 0.914075 0.920988 S\n0.750000 0.085925 0.079012 S\n0.250000 0.414075 0.579012 S\n0.750000 0.585925 0.420988 S\n0.250000 0.207914 0.824743 S\n0.750000 0.792086 0.175257 S\n0.250000 0.707915 0.675257 S\n0.750000 0.292086 0.324743 S\n0.750000 0.868741 0.473307 S\n0.250000 0.131259 0.526693 S\n0.750000 0.368741 0.026693 S\n0.750000 0.978164 0.716074 S\n0.250000 0.021836 0.283926 S\n",
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"formula_full": "Sr4 Y8 S16",
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"spacegroup": 62
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{
"id": "jvasp-97823",
"created_at": "2022-09-04T14:36:15.042041Z",
"updated_at": "2022-09-04T14:36:15.042059Z",
"structure_string": "Sr4 Y8 S16\n1.0\n3.984472 0.000000 0.000000\n0.000000 11.983402 0.000000\n0.000000 0.000000 14.328306\nSr Y S\n4 8 16\ndirect\n0.750000 0.742436 0.837883 Sr\n0.250000 0.257563 0.162117 Sr\n0.750000 0.242436 0.662117 Sr\n0.250000 0.757563 0.337883 Sr\n0.750000 0.580822 0.100655 Y\n0.750000 0.080822 0.399345 Y\n0.250000 0.919178 0.600655 Y\n0.750000 0.068406 0.890145 Y\n0.250000 0.931594 0.109855 Y\n0.750000 0.568406 0.609855 Y\n0.250000 0.431594 0.390145 Y\n0.250000 0.419178 0.899346 Y\n0.250000 0.522257 0.216053 S\n0.750000 0.477743 0.783948 S\n0.250000 0.631116 0.973030 S\n0.250000 0.913672 0.921143 S\n0.750000 0.086328 0.078857 S\n0.250000 0.413672 0.578858 S\n0.750000 0.586328 0.421143 S\n0.250000 0.207705 0.825030 S\n0.750000 0.792295 0.174970 S\n0.250000 0.707705 0.674970 S\n0.750000 0.292295 0.325030 S\n0.750000 0.868884 0.473030 S\n0.250000 0.131116 0.526971 S\n0.750000 0.368884 0.026971 S\n0.750000 0.977743 0.716053 S\n0.250000 0.022257 0.283947 S\n",
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{
"id": "jvasp-49195",
"created_at": "2022-09-04T14:37:19.730616Z",
"updated_at": "2022-09-04T14:37:19.730646Z",
"structure_string": "Sr4 Y2 Ru2 O12\n1.0\n0.000000 5.789497 0.001351\n5.838050 0.000000 0.000000\n0.000000 -5.734679 -8.205827\nSr Y Ru O\n4 2 2 12\ndirect\n0.741320 0.535607 0.249263 Sr\n0.258680 0.035607 0.250737 Sr\n0.741320 0.964393 0.749264 Sr\n0.258680 0.464393 0.750737 Sr\n0.000000 0.000000 0.500000 Y\n0.000000 0.500000 0.000000 Y\n0.500000 0.000000 0.000000 Ru\n0.500000 0.500000 0.500000 Ru\n0.268387 0.699079 0.538402 O\n0.731614 0.199079 0.961598 O\n0.655823 0.728421 0.959785 O\n0.344178 0.228421 0.540216 O\n0.344178 0.271579 0.040216 O\n0.192150 0.018193 0.766270 O\n0.807851 0.981807 0.233730 O\n0.192150 0.481807 0.266270 O\n0.268387 0.800921 0.038402 O\n0.807851 0.518193 0.733730 O\n0.655823 0.771579 0.459785 O\n0.731614 0.300921 0.461598 O\n",
"nsites": 20,
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"elements": [
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"created_at": "2022-09-04T14:37:34.851724Z",
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"structure_string": "Sr4 Y2 Ir2 O12\n1.0\n0.000000 5.806967 0.000693\n5.846632 0.000000 0.000000\n0.000000 -5.752477 -8.230087\nSr Y Ir O\n4 2 2 12\ndirect\n0.741716 0.965285 0.749203 Sr\n0.258285 0.465285 0.750798 Sr\n0.258285 0.034715 0.250797 Sr\n0.741716 0.534714 0.249203 Sr\n0.000000 0.500000 0.000000 Y\n-0.000000 0.000000 0.500000 Y\n0.500000 0.000000 0.000000 Ir\n0.500000 0.500000 0.500000 Ir\n0.265480 0.701069 0.537078 O\n0.734521 0.201069 0.962923 O\n0.659515 0.727243 0.961618 O\n0.340485 0.227243 0.538383 O\n0.340485 0.272757 0.038383 O\n0.193289 0.015990 0.764420 O\n0.806712 0.984009 0.235580 O\n0.193289 0.484009 0.264420 O\n0.265480 0.798930 0.037077 O\n0.806712 0.515990 0.735581 O\n0.659515 0.772756 0.461618 O\n0.734521 0.298930 0.462923 O\n",
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"volume": 279.398014822093,
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"formula_full": "Sr4 Y2 Ir2 O12",
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"spacegroup": 14
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{
"id": "jvasp-112402",
"created_at": "2022-09-04T14:38:39.737340Z",
"updated_at": "2022-09-04T14:38:39.737363Z",
"structure_string": "Sr4 V2 Mo2 O12\n1.0\n6.412640 -0.000007 2.242669\n-3.206259 5.540200 2.275422\n0.000127 -0.000007 6.793492\nSr V Mo O\n4 2 2 12\ndirect\n0.500001 0.500000 0.500000 Sr\n0.000000 0.499999 0.000001 Sr\n0.500000 0.000000 0.000000 Sr\n0.000000 0.000001 0.499998 Sr\n0.000000 -0.000001 0.999999 V\n0.500000 0.999999 0.500000 V\n0.000000 0.500000 0.500000 Mo\n0.500000 0.500000 -0.000000 Mo\n1.000000 0.247102 0.752898 O\n0.499999 0.247103 0.252896 O\n0.252898 0.752895 0.500002 O\n0.752895 0.752894 0.000001 O\n0.747103 0.247103 0.499999 O\n0.749999 -0.000000 0.249999 O\n0.250002 0.500000 0.249998 O\n0.749998 0.499999 0.750002 O\n0.500001 0.752895 0.747103 O\n0.250001 -0.000001 0.750000 O\n0.247105 0.247104 0.999999 O\n0.999999 0.752897 0.247104 O\n",
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"elements": [
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"density": 5.753409975999617,
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"volume": 241.35290559547576,
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"formula_full": "Sr4 V2 Mo2 O12",
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{
"id": "jvasp-53419",
"created_at": "2022-09-04T14:38:13.264448Z",
"updated_at": "2022-09-04T14:38:13.264483Z",
"structure_string": "Sr4 U4 S8\n1.0\n9.109587 -0.000000 -0.497356\n-5.838602 5.665512 -4.128515\n2.567617 0.000000 8.754385\nSr U S\n4 4 8\ndirect\n0.140576 0.890575 0.249999 Sr\n0.250000 0.109424 0.859425 Sr\n0.359425 0.609424 0.750000 Sr\n0.750000 0.390575 0.640575 Sr\n0.250000 0.590393 0.340393 U\n0.750001 0.909606 0.159606 U\n0.659607 0.409606 0.250000 U\n0.840394 0.090394 0.750000 U\n0.013707 0.708644 0.468999 S\n0.969000 0.208645 0.513706 S\n0.305062 0.291355 0.260355 S\n0.194938 0.455292 0.986293 S\n0.760355 0.791355 0.805062 S\n0.486294 0.955292 0.694937 S\n0.531001 0.044707 0.239645 S\n0.739646 0.544707 0.031000 S\n",
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"nelements": 3,
"elements": [
"Sr",
"U",
"S"
],
"chemical_system": "S-Sr-U",
"density": 5.639812399831114,
"density_atomic": 0.03485436822994196,
"volume": 459.0529340381231,
"volume_molar": 17.278008656678576,
"formula_full": "Sr4 U4 S8",
"formula_reduced": "SrUS2",
"formula_anonymous": "ABC2",
"energy_above_hull": 1.9755530775,
"spacegroup": 122
}
]
}