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{
"id": "jvasp-10460",
"created_at": "2022-09-04T14:36:31.019714Z",
"updated_at": "2022-09-04T14:36:31.019733Z",
"structure_string": "Na2 Li4 As2 O8\n1.0\n5.070476 0.000000 0.000000\n0.000000 5.219138 0.000000\n0.000000 0.000000 7.032663\nNa Li As O\n2 4 2 8\ndirect\n0.521301 0.786375 0.000000 Na\n0.021300 0.213626 0.500000 Na\n0.508074 0.321743 0.250213 Li\n0.008073 0.678257 0.750212 Li\n0.508074 0.321743 0.749787 Li\n0.008073 0.678257 0.249787 Li\n0.499128 0.810778 0.500000 As\n0.999129 0.189223 0.000000 As\n0.063348 0.863468 0.000000 O\n0.660591 0.229893 0.000000 O\n0.563348 0.136532 0.500000 O\n0.160590 0.770108 0.500000 O\n0.129794 0.329720 0.199914 O\n0.629794 0.670280 0.300086 O\n0.629794 0.670280 0.699913 O\n0.129794 0.329720 0.800086 O\n",
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{
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"updated_at": "2022-09-04T14:36:33.737061Z",
"structure_string": "Cu6 Sb2 S8\n1.0\n6.348291 0.000000 0.000000\n0.000000 6.603411 0.000000\n0.000000 0.000000 7.642611\nCu Sb S\n6 2 8\ndirect\n0.505764 0.331655 0.248714 Cu\n0.007018 0.168069 0.500000 Cu\n0.005764 0.668345 0.748714 Cu\n0.505764 0.331655 0.751285 Cu\n0.005764 0.668345 0.251285 Cu\n0.507018 0.831931 0.000000 Cu\n0.004579 0.167554 0.000000 Sb\n0.504579 0.832446 0.500000 Sb\n0.368272 0.655499 0.765358 S\n0.868272 0.344501 0.734642 S\n0.868272 0.344501 0.265358 S\n0.368272 0.655499 0.234642 S\n0.369391 0.185385 0.500000 S\n0.869391 0.814615 0.000000 S\n0.399838 0.165515 0.000000 S\n0.899838 0.834485 0.500000 S\n",
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"volume": 320.38111619952605,
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{
"id": "jvasp-45671",
"created_at": "2022-09-04T14:36:34.385478Z",
"updated_at": "2022-09-04T14:36:34.385499Z",
"structure_string": "Pr2 Zn2 Bi4 O12\n1.0\n0.000000 6.508658 -0.000795\n5.703384 0.000000 0.000000\n0.000000 -0.000875 -8.557640\nPr Zn Bi O\n2 2 4 12\ndirect\n0.836843 0.036977 0.249996 Pr\n0.163158 0.536977 0.750005 Pr\n0.101457 0.527127 0.249995 Zn\n0.898544 0.027127 0.750006 Zn\n0.283634 0.008565 0.008064 Bi\n0.283628 0.008563 0.491929 Bi\n0.716373 0.508562 0.508071 Bi\n0.716367 0.508565 0.991936 Bi\n0.957023 0.810841 0.925850 O\n0.410844 0.658817 0.564937 O\n0.410846 0.658813 0.935059 O\n0.763705 0.628935 0.250005 O\n0.810080 0.350522 0.750004 O\n0.589155 0.158814 0.064941 O\n0.042976 0.310835 0.425840 O\n0.589157 0.158818 0.435064 O\n0.957025 0.810835 0.574161 O\n0.236297 0.128936 0.749995 O\n0.042978 0.310842 0.074151 O\n0.189922 0.850521 0.249997 O\n",
"nsites": 20,
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"elements": [
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"density_atomic": 0.0629581434165872,
"volume": 317.6713752129279,
"volume_molar": 9.565308684775134,
"formula_full": "Pr2 Zn2 Bi4 O12",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 31
},
{
"id": "jvasp-45686",
"created_at": "2022-09-04T14:36:34.752847Z",
"updated_at": "2022-09-04T14:36:34.752883Z",
"structure_string": "Pr2 Mg2 Ni4 O12\n1.0\n0.000000 5.372503 -0.000236\n5.198097 0.000000 0.000000\n0.000000 0.000081 -7.433679\nPr Mg Ni O\n2 2 4 12\ndirect\n0.289959 0.990637 0.750000 Pr\n0.710040 0.490637 0.250001 Pr\n0.812555 0.529491 0.749999 Mg\n0.187444 0.029491 0.250002 Mg\n0.750487 0.002876 0.998495 Ni\n0.750490 0.002876 0.501506 Ni\n0.249509 0.502876 0.498494 Ni\n0.249512 0.502876 0.001506 Ni\n0.449687 0.193242 0.055352 O\n0.990175 0.265695 0.443041 O\n0.990178 0.265690 0.056960 O\n0.201019 0.427425 0.750001 O\n0.265142 0.628855 0.250000 O\n0.009822 0.765691 0.943041 O\n0.550311 0.693243 0.555351 O\n0.009825 0.765695 0.556959 O\n0.449688 0.193242 0.444650 O\n0.798980 0.927425 0.250000 O\n0.550312 0.693242 0.944649 O\n0.734857 0.128855 0.750001 O\n",
"nsites": 20,
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"density_atomic": 0.09633966819130484,
"volume": 207.59880509745315,
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"formula_full": "Pr2 Mg2 Ni4 O12",
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},
{
"id": "jvasp-45691",
"created_at": "2022-09-04T14:36:34.844326Z",
"updated_at": "2022-09-04T14:36:34.844352Z",
"structure_string": "Pr2 Zn2 Fe4 O12\n1.0\n0.000000 5.241352 0.000073\n5.405718 0.000000 0.000000\n0.000000 -5.241010 -7.486720\nPr Zn Fe O\n2 2 4 12\ndirect\n0.759375 0.286187 0.749999 Pr\n0.759375 0.713813 0.249999 Pr\n0.230204 0.768138 0.749997 Zn\n0.230204 0.231862 0.249997 Zn\n0.001285 0.757927 0.001135 Fe\n0.499005 0.757928 0.498861 Fe\n0.001285 0.242074 0.501135 Fe\n0.499005 0.242072 -0.001139 Fe\n0.854296 0.454502 0.053523 O\n0.185549 0.988132 0.450173 O\n0.785198 0.988134 0.049822 O\n0.317599 0.227370 0.749995 O\n0.620252 0.260997 0.249998 O\n0.185549 0.011868 0.950173 O\n0.854296 0.545498 0.553523 O\n0.785198 0.011867 0.549822 O\n0.247245 0.454501 0.446472 O\n0.317599 0.772630 0.249995 O\n0.247245 0.545500 0.946472 O\n0.620252 0.739003 0.749998 O\n",
"nsites": 20,
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],
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"density": 6.4818438402725835,
"density_atomic": 0.09428572085145259,
"volume": 212.12119734980925,
"volume_molar": 6.387118543101451,
"formula_full": "Pr2 Zn2 Fe4 O12",
"formula_reduced": "PrZn(FeO3)2",
"formula_anonymous": "ABC2D6",
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"spacegroup": 31
},
{
"id": "jvasp-32676",
"created_at": "2022-09-04T14:36:35.589598Z",
"updated_at": "2022-09-04T14:36:35.589610Z",
"structure_string": "As4 Pb8 S12 I2 Cl2\n1.0\n6.723105 0.000000 0.000000\n0.000000 9.505021 0.000000\n0.000000 0.000000 11.668810\nAs Pb S I Cl\n4 8 12 2 2\ndirect\n0.500000 0.951416 0.172848 As\n0.000000 0.451416 0.827152 As\n0.500000 0.521620 0.671820 As\n0.000000 0.021620 0.328180 As\n0.500000 0.177987 0.874240 Pb\n0.000000 0.272787 0.570737 Pb\n0.500000 0.717167 0.915363 Pb\n0.000000 0.791781 0.624607 Pb\n0.500000 0.772787 0.429263 Pb\n0.000000 0.677987 0.125760 Pb\n0.500000 0.291782 0.375393 Pb\n0.000000 0.217168 0.084637 Pb\n0.248759 0.905830 0.046284 S\n0.000000 0.784669 0.349659 S\n0.751142 0.070396 0.455991 S\n0.500000 0.284669 0.650341 S\n0.500000 0.189353 0.151361 S\n0.251241 0.405830 0.953716 S\n0.248859 0.070396 0.455991 S\n0.000000 0.689353 0.848639 S\n0.748859 0.570396 0.544009 S\n0.251141 0.570396 0.544009 S\n0.748759 0.405830 0.953716 S\n0.751242 0.905830 0.046284 S\n0.000000 0.083049 0.794799 I\n0.500000 0.583049 0.205201 I\n0.500000 0.876027 0.709066 Cl\n0.000000 0.376027 0.290934 Cl\n",
"nsites": 28,
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"elements": [
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],
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"density_atomic": 0.0375498743586436,
"volume": 745.6749317605822,
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"formula_full": "As4 Pb8 S12 I2 Cl2",
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},
{
"id": "jvasp-10493",
"created_at": "2022-09-04T14:36:40.860872Z",
"updated_at": "2022-09-04T14:36:40.860888Z",
"structure_string": "Li6 As2 O8\n1.0\n4.979117 0.000000 0.000000\n0.000000 5.395761 0.000000\n0.000000 0.000000 6.278524\nLi As O\n6 2 8\ndirect\n0.004502 0.166934 0.500000 Li\n0.504502 0.833066 0.000000 Li\n0.004541 0.668262 0.248066 Li\n0.504542 0.331738 0.251934 Li\n0.504542 0.331738 0.748065 Li\n0.004541 0.668262 0.751934 Li\n0.497555 0.830195 0.500000 As\n0.997556 0.169805 0.000000 As\n0.651167 0.174772 0.000000 O\n0.151166 0.825228 0.500000 O\n0.111086 0.321074 0.224898 O\n0.611087 0.678925 0.275102 O\n0.611087 0.678925 0.724897 O\n0.111086 0.321074 0.775102 O\n0.108721 0.867265 0.000000 O\n0.608721 0.132735 0.500000 O\n",
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"elements": [
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"density": 3.145112317397837,
"density_atomic": 0.09485437955868863,
"volume": 168.67961262769555,
"volume_molar": 6.348827316164099,
"formula_full": "Li6 As2 O8",
"formula_reduced": "Li3AsO4",
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},
{
"id": "jvasp-96962",
"created_at": "2022-09-04T14:36:41.606163Z",
"updated_at": "2022-09-04T14:36:41.606193Z",
"structure_string": "Na2 Np2 C2 O10\n1.0\n4.382254 0.000001 0.000027\n0.000002 4.893038 -0.000000\n0.000052 0.000000 10.391503\nNa Np C O\n2 2 2 10\ndirect\n0.785137 0.500000 0.245259 Na\n0.214868 0.000000 0.745260 Na\n0.273846 0.500001 0.502761 Np\n0.726149 -0.000001 0.002763 Np\n0.342899 0.499999 0.999023 C\n0.657101 -0.000000 0.499023 C\n0.214665 0.265496 0.989187 O\n0.785332 0.234504 0.489188 O\n0.744162 -0.000000 0.181386 O\n0.255823 0.500000 0.681382 O\n0.284239 0.500000 0.322836 O\n0.362025 -0.000000 0.520360 O\n0.785331 0.765497 0.489188 O\n0.637977 0.500000 0.020362 O\n0.715765 -0.000000 0.822835 O\n0.214665 0.734504 0.989187 O\n",
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"volume_molar": 8.386590188941993,
"formula_full": "Na2 Np2 C2 O10",
"formula_reduced": "NaNpCO5",
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"spacegroup": 31
},
{
"id": "jvasp-52191",
"created_at": "2022-09-04T14:36:43.573112Z",
"updated_at": "2022-09-04T14:36:43.573139Z",
"structure_string": "Li4 Cu2 Si2 O8\n1.0\n0.000000 4.903588 -0.000578\n6.287695 0.000000 0.000000\n0.000000 -0.000638 -5.275074\nLi Cu Si O\n4 2 2 8\ndirect\n0.005947 0.249370 0.330099 Li\n0.505945 0.250630 0.669901 Li\n0.005947 0.750630 0.330099 Li\n0.505945 0.749369 0.669901 Li\n0.016785 0.000000 0.810237 Cu\n0.516788 0.500000 0.189763 Cu\n0.497189 0.000000 0.162301 Si\n0.997188 0.500000 0.837700 Si\n0.160559 0.000000 0.169260 O\n0.600502 0.000000 0.863596 O\n0.106535 0.285556 0.686910 O\n0.606536 0.214443 0.313089 O\n0.100502 0.500000 0.136402 O\n0.660561 0.500000 0.830740 O\n0.606536 0.785556 0.313089 O\n0.106535 0.714443 0.686910 O\n",
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"formula_full": "Li4 Cu2 Si2 O8",
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"spacegroup": 31
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{
"id": "jvasp-43149",
"created_at": "2022-09-04T14:36:44.842108Z",
"updated_at": "2022-09-04T14:36:44.842116Z",
"structure_string": "Li4 Si2 Ni2 O8\n1.0\n4.862989 0.000000 0.000000\n0.000000 5.275621 0.000000\n0.000000 0.000000 6.311904\nLi Si Ni O\n4 2 2 8\ndirect\n0.007739 0.671791 0.249332 Li\n0.507739 0.328209 0.250668 Li\n0.007739 0.671791 0.750667 Li\n0.507739 0.328209 0.749332 Li\n0.498052 0.836248 0.000000 Si\n0.998052 0.163752 0.500000 Si\n0.013633 0.188400 0.000000 Ni\n0.513633 0.811600 0.500000 Ni\n0.157577 0.836792 0.000000 O\n0.605827 0.134230 0.000000 O\n0.104718 0.314350 0.285556 O\n0.604718 0.685650 0.214444 O\n0.105826 0.865770 0.500000 O\n0.657577 0.163208 0.500000 O\n0.604718 0.685650 0.785555 O\n0.104718 0.314350 0.714444 O\n",
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"formula_full": "Li4 Si2 Ni2 O8",
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"spacegroup": 31
},
{
"id": "jvasp-12059",
"created_at": "2022-09-04T14:36:44.976852Z",
"updated_at": "2022-09-04T14:36:44.976877Z",
"structure_string": "Cu2 H2 O4\n1.0\n-2.796586 0.000000 0.000000\n0.000000 0.000000 -4.389456\n0.000000 -5.665114 0.000000\nCu H O\n2 2 4\ndirect\n0.500001 0.785756 0.237274 Cu\n0.000000 0.285755 0.762725 Cu\n0.000000 0.330081 0.262638 H\n0.500001 0.830082 0.737361 H\n0.500001 0.038952 0.646256 O\n0.000000 0.538953 0.353743 O\n0.500001 0.531603 0.865209 O\n0.000000 0.031603 0.134790 O\n",
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"volume": 69.54205703822512,
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"formula_full": "Cu2 H2 O4",
"formula_reduced": "CuHO2",
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"spacegroup": 31
},
{
"id": "jvasp-34295",
"created_at": "2022-09-04T14:36:46.612722Z",
"updated_at": "2022-09-04T14:36:46.612744Z",
"structure_string": "Co2 As2 S2\n1.0\n3.486892 0.000000 0.000000\n0.000000 4.630591 0.000000\n0.000000 0.000000 5.596497\nCo As S\n2 2 2\ndirect\n0.000000 0.737498 0.497234 Co\n0.500000 0.262502 0.997234 Co\n0.500000 0.040284 0.371285 As\n0.000000 0.959715 0.871285 As\n0.000000 0.549778 0.125332 S\n0.500000 0.450222 0.625333 S\n",
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"volume": 90.36311525715497,
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"formula_full": "Co2 As2 S2",
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"spacegroup": 31
}
]
}