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{
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{
"id": "jvasp-9918",
"created_at": "2022-09-04T14:38:08.032412Z",
"updated_at": "2022-09-04T14:38:08.032430Z",
"structure_string": "Zn2 Sb4 O8\n1.0\n3.379191 -0.000000 -0.000000\n-1.689595 5.041301 -0.000000\n0.000000 0.000000 14.585931\nZn Sb O\n2 4 8\ndirect\n0.417395 0.834792 0.750000 Zn\n0.582603 0.165208 0.250000 Zn\n0.862783 0.725569 0.062703 Sb\n0.137215 0.274431 0.937297 Sb\n0.862783 0.725569 0.437297 Sb\n0.137215 0.274431 0.562703 Sb\n0.220476 0.440953 0.434028 O\n0.779522 0.559047 0.565972 O\n0.779522 0.559047 0.934028 O\n0.220476 0.440953 0.065972 O\n0.034708 0.069417 0.250000 O\n-0.034708 -0.069417 0.750000 O\n0.500000 0.000000 0.000000 O\n0.500000 0.000000 0.500000 O\n",
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{
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"structure_string": "Zn2 Sb4 O8\n1.0\n3.315330 -0.002165 -0.002015\n-1.653570 6.382929 -0.585428\n-1.653171 -2.005513 9.917621\nZn Sb O\n2 4 8\ndirect\n0.490340 0.733674 0.238913 Zn\n0.490076 0.233264 0.739201 Zn\n0.694619 0.302983 0.078060 Sb\n0.694061 0.802750 0.577713 Sb\n0.286331 0.164184 0.400400 Sb\n0.285839 0.663960 0.900053 Sb\n0.668072 0.562904 0.765453 O\n0.668525 0.063335 0.265671 O\n0.311901 0.903607 0.712444 O\n0.312406 0.404027 0.212659 O\n0.119394 0.340690 0.890190 O\n0.119546 0.840820 0.390240 O\n0.861145 0.626256 0.087931 O\n0.860860 0.126113 0.587870 O\n",
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{
"id": "jvasp-8310",
"created_at": "2022-09-04T14:37:02.551758Z",
"updated_at": "2022-09-04T14:37:02.551783Z",
"structure_string": "Zn1 Sb1 F6\n1.0\n4.698432 0.110268 3.158159\n1.739713 4.365870 3.158159\n0.158603 0.110268 5.658981\nZn Sb F\n1 1 6\ndirect\n0.499999 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Sb\n0.392071 0.110025 0.748144 F\n0.110024 0.748144 0.392073 F\n0.251855 0.607928 0.889976 F\n0.889974 0.251856 0.607928 F\n0.607927 0.889976 0.251857 F\n0.748143 0.392072 0.110025 F\n",
"nsites": 8,
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],
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"density": 4.471702936018933,
"density_atomic": 0.07153480265954094,
"volume": 111.83367679190768,
"volume_molar": 8.418476791865167,
"formula_full": "Zn1 Sb1 F6",
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"formula_anonymous": "ABC6",
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"spacegroup": 148
},
{
"id": "jvasp-11321",
"created_at": "2022-09-04T14:37:08.622703Z",
"updated_at": "2022-09-04T14:37:08.622729Z",
"structure_string": "Zn2 Sb2 F10\n1.0\n5.152903 0.191607 1.218077\n-1.392738 4.788259 0.695479\n0.057869 -1.292264 7.943801\nZn Sb F\n2 2 10\ndirect\n0.383976 0.556674 0.222189 Zn\n0.732943 0.574151 0.781469 Zn\n0.043074 0.082920 0.013871 Sb\n0.480314 0.073090 0.513767 Sb\n0.070883 0.840476 0.788995 F\n0.784009 -0.022596 0.344810 F\n0.605787 0.875664 0.686250 F\n0.817612 0.256634 0.901831 F\n0.350623 0.325761 0.841998 F\n0.785119 0.394133 0.557653 F\n0.635367 0.741073 0.026926 F\n0.320395 0.657863 0.454872 F\n0.059451 0.481541 0.135327 F\n0.416601 0.178632 0.232096 F\n",
"nsites": 14,
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"density": 4.579732090462092,
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"volume": 204.61432279645524,
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"formula_full": "Zn2 Sb2 F10",
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"formula_anonymous": "ABC5",
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"spacegroup": 1
},
{
"id": "jvasp-59408",
"created_at": "2022-09-04T14:38:11.062938Z",
"updated_at": "2022-09-04T14:38:11.062958Z",
"structure_string": "Zn4 Sb4 As4 O20\n1.0\n0.000000 7.622489 -0.000369\n7.632671 0.000000 0.000000\n0.000000 -0.000599 -8.703985\nZn Sb As O\n4 4 4 20\ndirect\n0.928926 0.419608 0.845678 Zn\n0.571073 0.580390 0.345677 Zn\n0.428927 0.080390 0.654324 Zn\n0.071074 0.919608 0.154323 Zn\n0.036902 0.518629 0.510109 Sb\n0.463097 0.481373 0.010099 Sb\n0.536903 0.981373 -0.010099 Sb\n0.963098 0.018629 0.489892 Sb\n0.349890 0.183477 0.323756 As\n0.150112 0.816523 0.823759 As\n0.650110 0.683477 0.676245 As\n0.849888 0.316523 0.176242 As\n0.108305 0.606578 0.761235 O\n0.573846 0.661289 0.139805 O\n0.926158 0.338701 0.639807 O\n0.318911 0.050481 0.164536 O\n0.181083 0.949514 0.664535 O\n0.818917 0.449514 0.335465 O\n0.681089 0.550480 0.835464 O\n0.391694 0.393419 0.261223 O\n0.891695 0.106578 0.238766 O\n0.160452 0.206311 0.433483 O\n0.507822 0.106157 0.445983 O\n0.992178 0.893847 0.945975 O\n0.007822 0.393847 0.054025 O\n0.492178 0.606157 0.554017 O\n0.426154 0.161289 0.860195 O\n0.339556 0.793690 0.933483 O\n0.660444 0.293690 0.066517 O\n0.839548 0.706310 0.566518 O\n0.608306 0.893419 0.738778 O\n0.073842 0.838701 0.360194 O\n",
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"elements": [
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"Sb",
"As",
"O"
],
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"density": 4.486988292801283,
"density_atomic": 0.06319147515913326,
"volume": 506.39742021238357,
"volume_molar": 9.529989203187009,
"formula_full": "Zn4 Sb4 As4 O20",
"formula_reduced": "ZnSbAsO5",
"formula_anonymous": "ABCD5",
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"spacegroup": 19
},
{
"id": "jvasp-78989",
"created_at": "2022-09-04T14:37:13.692877Z",
"updated_at": "2022-09-04T14:37:13.692895Z",
"structure_string": "Zn1 Sb3\n1.0\n-0.000000 3.722433 3.722433\n3.722433 -0.000000 3.722433\n3.722433 3.722433 0.000000\nZn Sb\n1 3\ndirect\n0.749999 0.749999 0.749999 Zn\n0.250000 0.250000 0.250000 Sb\n0.000000 0.000000 0.000000 Sb\n0.499999 0.499999 0.499999 Sb\n",
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"elements": [
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"formula_full": "Zn1 Sb3",
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"spacegroup": 225
},
{
"id": "jvasp-32684",
"created_at": "2022-09-04T14:36:44.169522Z",
"updated_at": "2022-09-04T14:36:44.169543Z",
"structure_string": "Zn1 Sb2 Xe6 F24\n1.0\n8.446112 -0.017361 4.051304\n2.542827 8.054262 4.051304\n-0.023739 -0.017361 9.367460\nZn Sb Xe F\n1 2 6 24\ndirect\n0.000000 0.000000 0.000000 Zn\n0.253525 0.253525 0.253525 Sb\n0.746475 0.746475 0.746475 Sb\n0.786264 0.267649 0.693865 Xe\n0.693865 0.786264 0.267648 Xe\n0.213736 0.732351 0.306134 Xe\n0.306134 0.213736 0.732351 Xe\n0.267649 0.693865 0.786263 Xe\n0.732351 0.306135 0.213736 Xe\n0.871786 0.902012 0.615397 F\n0.615397 0.871786 0.902012 F\n0.097988 0.384602 0.128214 F\n0.627056 0.584729 0.872817 F\n0.117040 0.947482 0.780983 F\n0.384602 0.128214 0.097987 F\n0.780177 0.412933 0.459943 F\n0.415271 0.127183 0.372944 F\n0.219823 0.587067 0.540056 F\n0.902012 0.615398 0.871786 F\n0.219017 0.882960 0.052518 F\n0.459944 0.780177 0.412933 F\n0.540056 0.219823 0.587067 F\n0.780983 0.117040 0.947481 F\n0.412933 0.459943 0.780177 F\n0.127183 0.372944 0.415271 F\n0.584729 0.872817 0.627056 F\n0.128214 0.097988 0.384602 F\n0.372944 0.415271 0.127182 F\n0.882960 0.052518 0.219016 F\n0.872817 0.627056 0.584728 F\n0.052518 0.219016 0.882961 F\n0.947482 0.780984 0.117039 F\n0.587067 0.540057 0.219823 F\n",
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"formula_full": "Zn1 Sb2 Xe6 F24",
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{
"id": "jvasp-93914",
"created_at": "2022-09-04T14:36:01.500909Z",
"updated_at": "2022-09-04T14:36:01.500923Z",
"structure_string": "Zn2 Sb4\n1.0\n0.000000 0.000000 3.232521\n6.942763 0.000000 0.000000\n0.000000 6.942763 0.000000\nZn Sb\n2 4\ndirect\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.250000 0.353014 0.146986 Sb\n0.750000 0.146986 0.646986 Sb\n0.750000 0.853014 0.353014 Sb\n0.250000 0.646986 0.853014 Sb\n",
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"formula_full": "Zn2 Sb4",
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"spacegroup": 118
},
{
"id": "jvasp-9175",
"created_at": "2022-09-04T14:37:09.808279Z",
"updated_at": "2022-09-04T14:37:09.808297Z",
"structure_string": "Zn8 Sb8\n1.0\n6.322838 0.000000 0.000000\n0.000000 7.807475 0.000000\n0.000000 0.000000 8.195327\nZn Sb\n8 8\ndirect\n0.456157 0.107910 0.872744 Zn\n0.956157 0.392090 0.127257 Zn\n0.543843 0.607911 0.627257 Zn\n0.043843 0.892090 0.372744 Zn\n0.543843 0.892090 0.127257 Zn\n0.043843 0.607911 0.872744 Zn\n0.456157 0.392090 0.372744 Zn\n0.956157 0.107910 0.627257 Zn\n0.141801 0.083505 0.109522 Sb\n0.641801 0.416495 0.890479 Sb\n0.858199 0.583506 0.390479 Sb\n0.358199 0.916495 0.609522 Sb\n0.858199 0.916495 0.890479 Sb\n0.358199 0.583506 0.109522 Sb\n0.141801 0.416495 0.609522 Sb\n0.641801 0.083505 0.390479 Sb\n",
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"density": 6.145879777308569,
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{
"id": "jvasp-22582",
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"updated_at": "2022-09-04T14:37:00.340409Z",
"structure_string": "Zn3 S3\n1.0\n3.768833 0.004571 8.936394\n1.811034 3.305190 8.936394\n0.007705 0.004571 9.698617\nZn S\n3 3\ndirect\n0.999991 0.999991 0.999991 Zn\n0.222337 0.222337 0.222337 Zn\n0.444611 0.444611 0.444611 Zn\n0.083215 0.083215 0.083215 S\n0.527811 0.527811 0.527812 S\n0.305360 0.305360 0.305360 S\n",
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{
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"structure_string": "Zn14 S14\n1.0\n1.919642 -3.324917 -0.000000\n1.919642 3.324917 0.000000\n0.000000 -0.000000 44.010072\nZn S\n14 14\ndirect\n0.666667 0.333332 0.857019 Zn\n0.000000 0.000000 0.428850 Zn\n0.333332 0.666667 0.500160 Zn\n0.333332 0.666667 0.714265 Zn\n0.666667 0.333332 0.071092 Zn\n0.666667 0.333332 0.571478 Zn\n0.000000 0.000000 0.999631 Zn\n0.000000 0.000000 0.142673 Zn\n0.666667 0.333332 0.357421 Zn\n0.000000 0.000000 0.285825 Zn\n0.666667 0.333332 0.214249 Zn\n0.333332 0.666667 0.928336 Zn\n0.000000 0.000000 0.785705 Zn\n0.000000 0.000000 0.642776 Zn\n0.666667 0.333332 0.518017 S\n0.000000 0.000000 0.946189 S\n0.666667 0.333332 0.160704 S\n0.333332 0.666667 0.446701 S\n0.000000 0.000000 0.732249 S\n0.000000 0.000000 0.089128 S\n0.333332 0.666667 0.660690 S\n0.666667 0.333332 0.303857 S\n0.666667 0.333332 0.803558 S\n0.666667 0.333332 0.017541 S\n0.000000 0.000000 0.232281 S\n0.000000 0.000000 0.375397 S\n0.000000 0.000000 0.589333 S\n0.333332 0.666667 0.874876 S\n",
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"volume": 561.8018002428723,
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"formula_full": "Zn14 S14",
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"spacegroup": 156
},
{
"id": "jvasp-22574",
"created_at": "2022-09-04T14:38:35.973591Z",
"updated_at": "2022-09-04T14:38:35.973613Z",
"structure_string": "Zn5 S5\n1.0\n3.819522 0.006544 15.436010\n1.886918 3.320893 15.436010\n0.011222 0.006544 15.901541\nZn S\n5 5\ndirect\n0.600092 0.600090 0.600093 Zn\n0.866709 0.866706 0.866710 Zn\n0.466641 0.466639 0.466641 Zn\n0.000142 0.000142 0.000142 Zn\n0.733415 0.733413 0.733416 Zn\n0.050032 0.050032 0.050032 S\n0.783199 0.783196 0.783199 S\n0.649976 0.649974 0.649977 S\n0.516545 0.516543 0.516545 S\n0.916593 0.916590 0.916594 S\n",
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"volume": 200.73301411132297,
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"formula_full": "Zn5 S5",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
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"spacegroup": 160
}
]
}