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{
"id": "jvasp-35264",
"created_at": "2022-09-04T14:38:05.084123Z",
"updated_at": "2022-09-04T14:38:05.084136Z",
"structure_string": "Na8 Zn4 Se8\n1.0\n0.000000 7.172996 0.014435\n7.373204 0.000000 0.000000\n0.000000 -0.483773 -9.114575\nNa Zn Se\n8 4 8\ndirect\n0.539996 0.684064 0.676740 Na\n0.960005 0.184065 0.323261 Na\n0.460005 0.315935 0.323261 Na\n0.039996 0.815935 0.676740 Na\n0.512210 0.765013 0.058480 Na\n0.987792 0.265013 0.941522 Na\n0.487792 0.234986 0.941521 Na\n0.012209 0.734986 0.058480 Na\n0.342341 0.906792 0.371674 Zn\n0.157660 0.406793 0.628327 Zn\n0.657660 0.093207 0.628327 Zn\n0.842341 0.593207 0.371674 Zn\n0.299886 0.101732 0.599235 Se\n0.200114 0.601731 0.400766 Se\n0.700115 0.898268 0.400766 Se\n0.799887 0.398268 0.599235 Se\n0.244544 0.046500 0.140631 Se\n0.255457 0.546499 0.859370 Se\n0.755458 0.953500 0.859370 Se\n0.744544 0.453500 0.140631 Se\n",
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{
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"structure_string": "Tl4 Sn4 S10\n1.0\n6.584469 0.024624 1.769976\n2.004383 6.272024 1.769976\n-0.051172 -0.037516 11.663986\nTl Sn S\n4 4 10\ndirect\n0.548703 0.892460 0.683140 Tl\n0.451298 0.107538 0.316861 Tl\n0.892461 0.548701 0.183140 Tl\n0.107539 0.451297 0.816861 Tl\n0.748717 0.064864 0.940689 Sn\n0.935135 0.251283 0.559312 Sn\n0.251284 0.935134 0.059312 Sn\n0.064865 0.748715 0.440689 Sn\n0.743776 0.648889 0.460002 S\n0.672275 0.327725 0.750001 S\n0.256225 0.351109 0.540000 S\n0.152861 0.876256 0.882777 S\n0.123743 0.847139 0.617225 S\n0.847140 0.123742 0.117225 S\n0.876258 0.152859 0.382776 S\n0.327726 0.672273 0.250001 S\n0.648891 0.743774 0.960002 S\n0.351110 0.256224 0.039999 S\n",
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{
"id": "jvasp-57278",
"created_at": "2022-09-04T14:38:34.376000Z",
"updated_at": "2022-09-04T14:38:34.376011Z",
"structure_string": "Ta4 Ni6 S16\n1.0\n3.347752 0.000000 0.000000\n0.000000 10.137473 0.000000\n0.000000 0.000000 14.200292\nTa Ni S\n4 6 16\ndirect\n0.500000 0.201918 0.119115 Ta\n0.500000 0.701918 0.380885 Ta\n0.500000 0.298082 0.619114 Ta\n0.500000 0.798082 0.880885 Ta\n0.000000 0.500000 0.500000 Ni\n0.000000 0.869115 0.274705 Ni\n0.000000 0.130884 0.725295 Ni\n0.000000 0.630884 0.774705 Ni\n0.000000 0.369115 0.225295 Ni\n0.000000 0.000000 0.000000 Ni\n0.000000 0.280335 0.491795 S\n0.000000 0.780334 0.008205 S\n0.500000 0.941498 0.368721 S\n0.000000 0.027079 0.154988 S\n0.500000 0.058502 0.631279 S\n0.500000 0.441498 0.131279 S\n0.500000 0.558502 0.868721 S\n0.500000 0.753735 0.713685 S\n0.000000 0.719665 0.508205 S\n0.500000 0.246265 0.286315 S\n0.000000 0.527078 0.345012 S\n0.500000 0.253735 0.786315 S\n0.500000 0.746265 0.213685 S\n0.000000 0.972921 0.845012 S\n0.000000 0.219665 0.991795 S\n0.000000 0.472921 0.654988 S\n",
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{
"id": "jvasp-85234",
"created_at": "2022-09-04T14:37:19.209742Z",
"updated_at": "2022-09-04T14:37:19.209753Z",
"structure_string": "Ba4 Ge2 Te4 Se4\n1.0\n7.242291 0.000000 0.000000\n0.000000 7.153801 -2.328902\n0.000000 -0.013177 9.304047\nBa Ge Te Se\n4 2 4 4\ndirect\n0.250000 0.225182 0.054753 Ba\n0.250000 0.224171 0.557403 Ba\n0.750000 0.775828 0.442598 Ba\n0.750000 0.774818 0.945247 Ba\n0.250000 0.783345 0.696350 Ge\n0.750000 0.216654 0.303650 Ge\n0.250000 0.609609 0.900643 Te\n0.250000 0.610495 0.405418 Te\n0.750000 0.389505 0.594583 Te\n0.750000 0.390390 0.099357 Te\n0.505260 -0.004064 0.751273 Se\n0.005260 0.004064 0.248727 Se\n0.494740 0.004064 0.248727 Se\n0.994740 -0.004064 0.751273 Se\n",
"nsites": 14,
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{
"id": "jvasp-97711",
"created_at": "2022-09-04T14:35:58.308898Z",
"updated_at": "2022-09-04T14:35:58.308925Z",
"structure_string": "Ba4 Tm8 Co4 O20\n1.0\n5.671837 -0.000000 0.000000\n0.000000 6.979486 0.000000\n0.000000 0.000000 12.168339\nBa Tm Co O\n4 8 4 20\ndirect\n0.250000 0.920509 0.900621 Ba\n0.750000 0.079491 0.099379 Ba\n0.750000 0.420509 0.599379 Ba\n0.250000 0.579492 0.400621 Ba\n0.250000 0.121173 0.291604 Tm\n0.750000 0.878827 0.708396 Tm\n0.750000 0.621174 0.208396 Tm\n0.250000 0.378827 0.791604 Tm\n0.250000 0.403571 0.075090 Tm\n0.750000 0.596430 0.924910 Tm\n0.750000 0.903571 0.424910 Tm\n0.250000 0.096429 0.575090 Tm\n0.250000 0.806365 0.153571 Co\n0.750000 0.193636 0.846429 Co\n0.250000 0.693636 0.653571 Co\n0.750000 0.306365 0.346429 Co\n0.500971 0.865066 0.275128 O\n0.750000 0.921558 0.895563 O\n0.250000 0.078443 0.104437 O\n0.999029 0.865066 0.275128 O\n0.499029 0.134935 0.724872 O\n0.000971 0.365066 0.224872 O\n0.500971 0.634935 0.775128 O\n0.000971 0.134935 0.724872 O\n0.999029 0.634935 0.775128 O\n0.497489 0.831639 0.564317 O\n0.497489 0.668362 0.064316 O\n0.997489 0.331639 0.935684 O\n0.502511 0.168361 0.435684 O\n0.002511 0.831639 0.564317 O\n0.502511 0.331639 0.935684 O\n0.002511 0.668362 0.064316 O\n0.750000 0.578443 0.395563 O\n0.997489 0.168361 0.435684 O\n0.499029 0.365066 0.224872 O\n0.250000 0.421558 0.604437 O\n",
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"formula_full": "Ba4 Tm8 Co4 O20",
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{
"id": "jvasp-112042",
"created_at": "2022-09-04T14:38:43.745074Z",
"updated_at": "2022-09-04T14:38:43.745096Z",
"structure_string": "Sn2 H18 C18 N2 O8\n1.0\n6.223331 0.128707 1.397154\n1.878528 8.316528 1.655507\n0.127523 0.305817 9.423473\nSn H C N O\n2 18 18 2 8\ndirect\n0.757918 0.779280 0.524886 Sn\n0.257658 0.779474 0.024924 Sn\n0.742569 0.328001 0.189326 H\n0.891312 0.786259 0.928174 H\n0.822919 0.786563 0.124332 H\n0.516215 0.095845 -0.015038 H\n0.987699 0.517388 0.044496 H\n0.503772 0.719845 0.237135 H\n0.855504 0.970520 -0.006442 H\n0.870074 0.555083 0.757052 H\n0.610679 0.574210 0.114981 H\n0.242925 0.327920 0.689280 H\n0.488113 0.517249 0.544439 H\n0.323294 0.786259 0.624578 H\n0.355641 0.970204 0.493705 H\n0.004037 0.719574 0.737147 H\n0.391401 0.785883 0.428428 H\n0.369818 0.555316 0.257148 H\n0.016528 0.095640 0.484950 H\n0.110964 0.574022 0.614917 H\n0.430817 0.428244 0.933255 C\n0.915299 0.283842 0.141920 C\n0.910784 0.838503 0.018029 C\n0.003397 0.117488 0.162234 C\n0.346528 0.150862 0.031328 C\n0.051698 0.386618 0.064011 C\n0.273938 0.320512 0.011966 C\n0.859277 0.013312 0.264543 C\n0.461632 0.639759 0.179777 C\n0.774311 0.320339 0.511933 C\n0.552083 0.386478 0.563971 C\n0.415650 0.283733 0.641886 C\n0.503695 0.117373 0.662217 C\n0.846852 0.150684 0.531316 C\n0.931207 0.428053 0.433204 C\n0.961905 0.639546 0.679724 C\n0.410989 0.838194 0.518204 C\n0.359485 0.013271 0.764538 C\n0.213714 0.050274 0.101589 N\n0.714001 0.050119 0.601587 N\n0.468834 0.882886 0.843352 O\n0.834767 0.582759 0.400116 O\n0.155636 0.055714 0.779402 O\n0.632220 0.369108 0.901764 O\n0.968763 0.882882 0.343245 O\n0.655423 0.055703 0.279486 O\n0.132605 0.368903 0.401713 O\n0.334351 0.582940 0.900191 O\n",
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"volume": 481.6449430158587,
"volume_molar": 6.042778423299334,
"formula_full": "Sn2 H18 C18 N2 O8",
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{
"id": "jvasp-4513",
"created_at": "2022-09-04T14:36:51.171433Z",
"updated_at": "2022-09-04T14:36:51.171451Z",
"structure_string": "Ga2 Ag2 P4 Se12\n1.0\n3.220430 -5.577948 0.000000\n3.220430 5.577948 0.000000\n0.000000 0.000000 13.404891\nGa Ag P Se\n2 2 4 12\ndirect\n0.000000 0.000000 0.750000 Ga\n0.000000 0.000000 0.250000 Ga\n0.666667 0.333333 0.250000 Ag\n0.333333 0.666667 0.750000 Ag\n0.333333 0.666667 0.334759 P\n0.333333 0.666667 0.165241 P\n0.666667 0.333333 0.665241 P\n0.666667 0.333333 0.834759 P\n0.680182 0.984493 0.379672 Se\n0.304312 0.319818 0.379672 Se\n0.015507 0.695689 0.379672 Se\n0.680182 0.695688 0.120328 Se\n0.304311 0.984493 0.120328 Se\n0.984493 0.304311 0.620328 Se\n0.319818 0.015507 0.620328 Se\n0.984493 0.680182 0.879672 Se\n0.695688 0.680182 0.620328 Se\n0.695689 0.015507 0.879672 Se\n0.015507 0.319818 0.120328 Se\n0.319818 0.304312 0.879672 Se\n",
"nsites": 20,
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"density_atomic": 0.04152870495430367,
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"formula_full": "Ga2 Ag2 P4 Se12",
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{
"id": "jvasp-27498",
"created_at": "2022-09-04T14:38:13.626151Z",
"updated_at": "2022-09-04T14:38:13.626169Z",
"structure_string": "Ga2 Ag2 P4 Se12\n1.0\n3.220426 -5.577941 0.000000\n3.220426 5.577941 0.000000\n0.000000 -0.000000 13.404905\nGa Ag P Se\n2 2 4 12\ndirect\n-0.000000 -0.000000 0.750000 Ga\n-0.000000 -0.000000 0.250000 Ga\n0.666668 0.333334 0.250000 Ag\n0.333334 0.666668 0.750000 Ag\n0.333334 0.666668 0.334759 P\n0.333334 0.666668 0.165241 P\n0.666668 0.333334 0.665241 P\n0.666668 0.333334 0.834760 P\n0.680183 0.984494 0.379673 Se\n0.304312 0.319818 0.379673 Se\n0.015507 0.695689 0.379673 Se\n0.680183 0.695689 0.120328 Se\n0.304312 0.984494 0.120328 Se\n0.984494 0.304312 0.620328 Se\n0.319818 0.015507 0.620328 Se\n0.984494 0.680183 0.879673 Se\n0.695689 0.680183 0.620328 Se\n0.695689 0.015507 0.879673 Se\n0.015507 0.319818 0.120328 Se\n0.319818 0.304312 0.879673 Se\n",
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{
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"updated_at": "2022-09-04T14:38:33.389168Z",
"structure_string": "Y6 Cu2 Si2 S14\n1.0\n4.944222 -8.563643 -0.000000\n4.944222 8.563643 0.000000\n0.000000 -0.000000 5.685983\nY Cu Si S\n6 2 2 14\ndirect\n0.770874 0.128387 0.743308 Y\n0.229126 0.871612 0.243308 Y\n0.357513 0.229126 0.743308 Y\n0.128387 0.357513 0.243308 Y\n0.642487 0.770874 0.243308 Y\n0.871612 0.642487 0.743308 Y\n0.000000 0.000000 0.703917 Cu\n0.000000 0.000000 0.203917 Cu\n0.333333 0.666667 0.830201 Si\n0.666667 0.333333 0.330201 Si\n0.835167 0.094222 0.219348 S\n0.477443 0.894322 0.980720 S\n0.333333 0.666667 0.458854 S\n0.164833 0.905777 0.719347 S\n0.740945 0.835167 0.719347 S\n0.416879 0.522557 0.980720 S\n0.894322 0.416879 0.480720 S\n0.583121 0.477443 0.480720 S\n0.259054 0.164833 0.219348 S\n0.666667 0.333333 0.958854 S\n0.522557 0.105678 0.480720 S\n0.094222 0.259054 0.719347 S\n0.105678 0.583121 0.980720 S\n0.905777 0.740945 0.219348 S\n",
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{
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"created_at": "2022-09-04T14:38:10.327503Z",
"updated_at": "2022-09-04T14:38:10.327528Z",
"structure_string": "Li20 Sb4 S4\n1.0\n0.000000 6.110993 -0.003340\n9.694719 0.000000 0.000000\n0.000000 -0.004324 -8.127220\nLi Sb S\n20 4 4\ndirect\n-0.000170 0.165394 0.426008 Li\n0.000171 0.665394 0.573992 Li\n0.755368 0.986688 0.199345 Li\n0.744665 0.227836 0.699392 Li\n0.736026 0.937979 0.589317 Li\n0.763996 0.276486 0.089282 Li\n0.735340 0.438198 0.411247 Li\n0.744471 0.727864 0.300814 Li\n0.755459 0.486674 0.800761 Li\n0.499907 0.549075 0.074059 Li\n0.764660 0.776290 0.911226 Li\n0.244541 0.986674 0.199239 Li\n0.500093 0.049075 0.925941 Li\n0.255335 0.727836 0.300608 Li\n0.263974 0.437979 0.410683 Li\n0.236005 0.776486 0.910718 Li\n0.244632 0.486688 0.800654 Li\n0.235340 0.276290 0.088774 Li\n0.255530 0.227864 0.699186 Li\n0.264660 0.938199 0.588753 Li\n0.000097 0.031588 0.882451 Sb\n0.500069 0.682904 0.617514 Sb\n0.499931 0.182904 0.382486 Sb\n-0.000096 0.531588 0.117549 Sb\n0.499983 0.319868 0.892832 S\n0.999992 0.394655 0.607188 S\n0.500017 0.819868 0.107168 S\n0.000008 0.894655 0.392812 S\n",
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{
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"created_at": "2022-09-04T14:38:52.013283Z",
"updated_at": "2022-09-04T14:38:52.013298Z",
"structure_string": "Sm4 Ga18 Ir6\n1.0\n7.610267 0.007058 0.000000\n-3.786722 6.601283 0.000000\n-0.000000 -0.000000 9.578790\nSm Ga Ir\n4 18 6\ndirect\n0.997211 0.669288 0.250000 Sm\n0.002790 0.330712 0.750000 Sm\n0.669288 0.997210 0.250000 Sm\n0.330713 0.002790 0.750000 Sm\n0.454489 0.661063 0.750000 Ga\n0.545512 0.338937 0.250000 Ga\n0.661063 0.454488 0.750000 Ga\n0.338937 0.545511 0.250000 Ga\n0.332898 0.332897 0.935148 Ga\n0.667103 0.667102 0.064852 Ga\n0.667103 0.667102 0.435148 Ga\n0.332898 0.332897 0.564852 Ga\n0.334660 0.000221 0.079290 Ga\n0.665340 -0.000220 0.579290 Ga\n0.000221 0.334660 0.420710 Ga\n0.334660 0.000221 0.420710 Ga\n-0.000221 0.665340 0.579290 Ga\n-0.000221 0.665340 0.920710 Ga\n0.000221 0.334660 0.079290 Ga\n0.870307 0.870305 0.750000 Ga\n0.129695 0.129694 0.250000 Ga\n0.665340 -0.000220 0.920710 Ga\n0.000000 0.000000 0.000000 Ir\n0.670721 0.329279 -0.000000 Ir\n0.329279 0.670721 -0.000000 Ir\n0.329279 0.670721 0.500000 Ir\n0.670721 0.329279 0.500000 Ir\n0.000000 0.000000 0.500000 Ir\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Sm",
"Ga",
"Ir"
],
"chemical_system": "Ga-Ir-Sm",
"density": 10.38031428318365,
"density_atomic": 0.05815514564978849,
"volume": 481.4707226187101,
"volume_molar": 10.355301655102817,
"formula_full": "Sm4 Ga18 Ir6",
"formula_reduced": "Sm2(Ga3Ir)3",
"formula_anonymous": "A2B3C9",
"energy_above_hull": 1.0970837124999997,
"spacegroup": 63
},
{
"id": "jvasp-109257",
"created_at": "2022-09-04T14:38:18.946327Z",
"updated_at": "2022-09-04T14:38:18.946347Z",
"structure_string": "Rb3 As1 I6\n1.0\n7.618055 -0.000000 4.398286\n2.539352 7.182371 4.398286\n-0.000000 -0.000000 8.796573\nRb As I\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 As\n0.769564 0.230436 0.230436 I\n0.230436 0.230436 0.769564 I\n0.230436 0.769564 0.769564 I\n0.230436 0.769564 0.230437 I\n0.769564 0.230436 0.769564 I\n0.769564 0.769564 0.230437 I\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Rb",
"As",
"I"
],
"chemical_system": "As-I-Rb",
"density": 3.7700333020354875,
"density_atomic": 0.020776603440103358,
"volume": 481.3106256192881,
"volume_molar": 28.98520336763015,
"formula_full": "Rb3 As1 I6",
"formula_reduced": "Rb3AsI6",
"formula_anonymous": "AB3C6",
"energy_above_hull": 0.0,
"spacegroup": 225
}
]
}