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{
"id": "jvasp-41970",
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"structure_string": "Ba2 Na2 H6 Pd2\n1.0\n3.032506 -5.252455 0.000000\n3.032506 5.252455 0.000000\n0.000000 0.000000 6.146438\nBa Na H Pd\n2 2 6 2\ndirect\n0.333334 0.666668 0.250000 Ba\n0.666668 0.333334 0.750000 Ba\n0.000000 0.000000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.833208 0.166793 0.250000 H\n0.333588 0.166793 0.250000 H\n0.833208 0.666414 0.250000 H\n0.166793 0.333588 0.750000 H\n0.666414 0.833208 0.750000 H\n0.166793 0.833208 0.750000 H\n0.666668 0.333334 0.250000 Pd\n0.333334 0.666668 0.750000 Pd\n",
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{
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"structure_string": "Mn2 Cu4 Si2 S8\n1.0\n6.194471 0.000000 0.000000\n0.000000 6.402772 0.000000\n0.000000 0.000000 7.494359\nMn Cu Si S\n2 4 2 8\ndirect\n0.329737 0.155914 0.000000 Mn\n0.829737 0.844086 0.500000 Mn\n0.319779 0.677145 0.748723 Cu\n0.819779 0.322855 0.751277 Cu\n0.319779 0.677145 0.251277 Cu\n0.819779 0.322855 0.248723 Cu\n0.330892 0.174819 0.500000 Si\n0.830892 0.825181 0.000000 Si\n0.982302 0.185371 0.500000 S\n0.482302 0.814628 0.000000 S\n0.449694 0.335276 0.266230 S\n0.949693 0.664724 0.233770 S\n0.943223 0.143657 0.000000 S\n0.443223 0.856343 0.500000 S\n0.449694 0.335276 0.733770 S\n0.949693 0.664724 0.766230 S\n",
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{
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"updated_at": "2022-09-04T14:37:19.574699Z",
"structure_string": "Li2 Ta2 Ge2 O10\n1.0\n5.263670 0.023819 -1.892107\n-1.057642 5.156373 -1.892107\n-0.011963 -0.014733 7.553262\nLi Ta Ge O\n2 2 2 10\ndirect\n0.693513 0.306487 0.250000 Li\n0.306488 0.693513 0.750000 Li\n0.000000 0.000000 0.000000 Ta\n0.000000 0.000000 0.500000 Ta\n0.637049 0.362952 0.750000 Ge\n0.362952 0.637049 0.250000 Ge\n0.755998 0.233892 0.554670 O\n0.244003 0.766108 0.445330 O\n0.233892 0.755997 0.054670 O\n0.309414 0.293448 0.152896 O\n0.932728 0.067272 0.250000 O\n0.067273 0.932728 0.750000 O\n0.706552 0.690586 0.347104 O\n0.293449 0.309414 0.652896 O\n0.690587 0.706552 0.847104 O\n0.766109 0.244003 0.945330 O\n",
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{
"id": "jvasp-57514",
"created_at": "2022-09-04T14:37:19.553808Z",
"updated_at": "2022-09-04T14:37:19.553831Z",
"structure_string": "Na2 B2 C8 O16\n1.0\n6.542668 -0.088353 -0.000000\n-1.631254 6.336666 0.000000\n0.000000 0.000000 7.714563\nNa B C O\n2 2 8 16\ndirect\n0.066234 0.933767 0.750000 Na\n0.933767 0.066234 0.250000 Na\n0.433172 0.566829 0.250000 B\n0.566829 0.433172 0.750000 B\n0.262117 0.545180 0.750000 C\n0.454821 0.737884 0.750000 C\n0.774898 0.225103 0.849143 C\n0.737884 0.454821 0.250000 C\n0.774898 0.225103 0.650856 C\n0.225103 0.774898 0.150857 C\n0.225103 0.774898 0.349143 C\n0.545180 0.262117 0.250000 C\n0.870655 0.129345 0.940014 O\n0.628553 0.669329 0.750000 O\n0.555947 0.079072 0.250000 O\n0.653039 0.346962 0.597661 O\n0.371449 0.330672 0.250000 O\n0.079072 0.555947 0.750000 O\n0.920929 0.444054 0.250000 O\n0.330672 0.371448 0.750000 O\n0.669329 0.628553 0.250000 O\n0.870655 0.129345 0.559985 O\n0.129346 0.870656 0.440015 O\n0.653039 0.346962 0.902338 O\n0.444054 0.920929 0.750000 O\n0.129346 0.870656 0.059985 O\n0.346962 0.653039 0.097662 O\n0.346962 0.653039 0.402338 O\n",
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"formula_full": "Na2 B2 C8 O16",
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{
"id": "jvasp-11053",
"created_at": "2022-09-04T14:37:33.923078Z",
"updated_at": "2022-09-04T14:37:33.923101Z",
"structure_string": "Ca2 Ni2 W2 O12\n1.0\n0.000000 5.233687 0.004043\n5.312172 0.000000 0.000000\n0.000000 -5.213652 -7.457449\nCa Ni W O\n2 2 2 12\ndirect\n0.762174 0.700651 0.251101 Ca\n0.762174 0.299348 0.751102 Ca\n0.001790 0.747849 0.999806 Ni\n0.001789 0.252151 0.499806 Ni\n0.502082 0.235642 0.000568 W\n0.502082 0.764358 0.500568 W\n0.166096 0.962828 0.461826 O\n0.832202 0.457960 0.036933 O\n0.251603 0.460083 0.461175 O\n0.752044 0.953583 0.040358 O\n0.752045 0.046416 0.540358 O\n0.322862 0.759631 0.248192 O\n0.674757 0.258766 0.252811 O\n0.166096 0.037172 0.961826 O\n0.322862 0.240368 0.748192 O\n0.674757 0.741234 0.752811 O\n0.251603 0.539917 0.961175 O\n0.832203 0.542040 0.536933 O\n",
"nsites": 18,
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"elements": [
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],
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"density": 6.067825672622076,
"density_atomic": 0.08686342512824549,
"volume": 207.22185400155163,
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"formula_full": "Ca2 Ni2 W2 O12",
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"spacegroup": 7
},
{
"id": "jvasp-12648",
"created_at": "2022-09-04T14:37:19.785837Z",
"updated_at": "2022-09-04T14:37:19.785857Z",
"structure_string": "Mn1 Sn1 B2 O6\n1.0\n4.369392 -0.014845 3.838555\n1.728230 4.013108 3.838555\n-0.022639 -0.014845 5.815977\nMn Sn B O\n1 1 2 6\ndirect\n0.000000 0.000000 0.000000 Mn\n0.499999 0.500002 0.500000 Sn\n0.754059 0.754063 0.754061 B\n0.245940 0.245940 0.245940 B\n0.045014 0.744455 0.470218 O\n0.744452 0.470218 0.045016 O\n0.529781 0.954986 0.255548 O\n0.470215 0.045017 0.744454 O\n0.954985 0.255548 0.529782 O\n0.255545 0.529785 0.954986 O\n",
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"density_atomic": 0.09743551143573552,
"volume": 102.63198553225219,
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"formula_full": "Mn1 Sn1 B2 O6",
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"formula_anonymous": "ABC2D6",
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},
{
"id": "jvasp-33028",
"created_at": "2022-09-04T14:37:32.497883Z",
"updated_at": "2022-09-04T14:37:32.497905Z",
"structure_string": "Zn1 H8 N4 Cl2\n1.0\n4.320118 3.963358 -1.230077\n-4.320118 3.963358 1.230077\n-0.021841 0.000000 4.138302\nZn H N Cl\n1 8 4 2\ndirect\n0.000000 0.000000 0.000000 Zn\n0.003350 0.323952 0.452048 H\n0.676048 0.996651 0.452048 H\n0.996651 0.676048 0.547952 H\n0.323952 0.003350 0.547952 H\n0.255375 0.364030 0.709244 H\n0.635970 0.744625 0.709244 H\n0.744625 0.635970 0.290756 H\n0.364030 0.255375 0.290756 H\n0.139975 0.242898 0.606578 N\n0.757102 0.860025 0.606578 N\n0.860025 0.757102 0.393421 N\n0.242898 0.139975 0.393421 N\n0.708730 0.291271 0.978195 Cl\n0.291271 0.708730 0.021805 Cl\n",
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],
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{
"id": "jvasp-57095",
"created_at": "2022-09-04T14:37:09.949287Z",
"updated_at": "2022-09-04T14:37:09.949319Z",
"structure_string": "K1 Rb2 Fe1 F6\n1.0\n5.352524 -0.000000 3.090281\n1.784175 5.046408 3.090281\n-0.000000 -0.000000 6.180561\nK Rb Fe F\n1 2 1 6\ndirect\n0.499999 0.500000 0.500000 K\n0.749999 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Fe\n0.214976 0.785023 0.785023 F\n0.214976 0.785023 0.214977 F\n0.785022 0.214977 0.785023 F\n0.214977 0.214977 0.785023 F\n0.785022 0.214977 0.214977 F\n0.785021 0.785023 0.214977 F\n",
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{
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"created_at": "2022-09-04T14:38:11.669969Z",
"updated_at": "2022-09-04T14:38:11.669986Z",
"structure_string": "Li4 Mn3 W1 O8\n1.0\n10.253169 -0.133538 -0.081696\n8.497156 5.739656 -0.081696\n13.623740 4.073331 2.492014\nLi Mn W O\n4 3 1 8\ndirect\n0.000001 0.000000 0.499999 Li\n0.000001 0.500001 0.499999 Li\n0.500001 0.000001 0.499999 Li\n0.500002 0.500002 0.499998 Li\n0.000000 0.500001 -0.000001 Mn\n0.500001 0.000000 -0.000001 Mn\n0.500001 0.500001 -0.000001 Mn\n0.000000 0.000000 0.000000 W\n0.000000 0.000000 0.263188 O\n0.000001 0.541364 0.225191 O\n0.541364 0.000001 0.225191 O\n0.000001 0.000001 0.736810 O\n0.458638 0.458638 0.307917 O\n0.000001 0.458638 0.774806 O\n0.458639 0.000001 0.774806 O\n0.541365 0.541365 0.692079 O\n",
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{
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"created_at": "2022-09-04T14:37:32.090797Z",
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"structure_string": "Si6 Ag6 Sn4 P12\n1.0\n8.553997 0.000000 -3.024295\n-4.276998 7.407978 -3.024295\n-0.000000 -0.000000 9.072883\nSi Ag Sn P\n6 6 4 12\ndirect\n0.250000 0.750000 0.500000 Si\n0.500000 0.750000 0.250001 Si\n0.750000 0.250000 0.500000 Si\n0.250000 0.500000 0.750000 Si\n0.750000 0.500000 0.250001 Si\n0.500000 0.250000 0.750000 Si\n0.803195 0.803195 0.000001 Ag\n-0.000000 0.803195 0.803195 Ag\n0.196805 0.196805 0.000000 Ag\n0.196805 0.000000 0.196805 Ag\n0.803195 0.000000 0.803195 Ag\n-0.000000 0.196805 0.196805 Ag\n0.408250 -0.000000 0.000000 Sn\n0.591750 0.591750 0.591750 Sn\n0.000000 0.000000 0.408250 Sn\n-0.000000 0.408250 0.000000 Sn\n0.497555 0.250990 0.497555 P\n0.497555 0.497555 0.250990 P\n0.502445 0.753435 0.000001 P\n-0.000000 0.502445 0.753435 P\n0.502445 0.000000 0.753435 P\n0.753435 0.000000 0.502445 P\n0.753435 0.502445 0.000001 P\n-0.000000 0.753435 0.502445 P\n0.749010 0.246565 0.246565 P\n0.246565 0.749010 0.246565 P\n0.246565 0.246565 0.749010 P\n0.250990 0.497555 0.497555 P\n",
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{
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"created_at": "2022-09-04T14:37:19.523060Z",
"updated_at": "2022-09-04T14:37:19.523084Z",
"structure_string": "Tl4 H4 C4 O8\n1.0\n5.762444 0.000000 0.000000\n0.000000 6.708775 0.000000\n0.000000 0.000000 8.016214\nTl H C O\n4 4 4 8\ndirect\n0.496168 0.500069 0.009087 Tl\n0.996168 -0.000069 0.509086 Tl\n0.003832 0.000069 0.009087 Tl\n0.503831 0.499931 0.509086 Tl\n0.500161 0.912237 0.759255 H\n0.499838 0.087764 0.259255 H\n0.000162 0.587764 0.259255 H\n-0.000162 0.412236 0.759255 H\n0.499956 0.921752 0.259108 C\n0.500043 0.078249 0.759108 C\n-0.000044 0.578249 0.759108 C\n0.000044 0.421751 0.259108 C\n0.837328 0.333518 0.336185 O\n0.337329 0.166483 0.836185 O\n0.662670 0.833518 0.336185 O\n0.162671 0.666483 0.836185 O\n0.162656 0.333573 0.181865 O\n0.337343 0.833573 0.181865 O\n0.837343 0.666428 0.681865 O\n0.662656 0.166427 0.681865 O\n",
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{
"id": "jvasp-10921",
"created_at": "2022-09-04T14:37:19.516496Z",
"updated_at": "2022-09-04T14:37:19.516515Z",
"structure_string": "Ca1 Fe2 Si4 O12\n1.0\n5.122383 -0.047558 1.166955\n1.399816 6.248190 0.531749\n-0.000060 0.069600 6.424739\nCa Fe Si O\n1 2 4 12\ndirect\n0.250000 0.699450 0.300550 Ca\n0.750000 0.917408 0.082592 Fe\n0.250000 0.090362 0.909638 Fe\n0.265655 0.201625 0.391783 Si\n0.777062 0.384048 0.197580 Si\n0.722938 0.802420 0.615952 Si\n0.234345 0.608218 0.798375 Si\n0.004321 0.640391 0.654357 O\n0.003883 0.378355 0.339062 O\n0.812839 0.897404 0.373549 O\n0.687162 0.626451 0.102596 O\n0.874383 0.183445 0.034715 O\n0.138125 0.805646 0.968726 O\n0.495680 0.345643 0.359609 O\n0.361876 0.031274 0.194354 O\n0.293553 0.376074 0.913233 O\n0.625618 0.965285 0.816555 O\n0.206447 0.086767 0.623926 O\n0.496118 0.660937 0.621646 O\n",
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]
}