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"structure_string": "H32 C12 O8\n1.0\n5.736637 0.000000 -1.882610\n0.000000 7.829595 0.000000\n-0.079570 0.000000 9.032991\nH C O\n32 12 8\ndirect\n0.100124 0.797845 0.017828 H\n0.127450 0.980672 0.441499 H\n0.335734 0.738131 0.652453 H\n0.122399 0.425100 0.115230 H\n0.261444 0.969641 0.970430 H\n0.600124 0.702154 0.517828 H\n0.761445 0.530358 0.470430 H\n0.382690 0.941003 0.755883 H\n0.238556 0.469642 0.529570 H\n0.377602 0.925100 0.384770 H\n0.882690 0.558996 0.255883 H\n0.164266 0.238132 0.847547 H\n0.106776 0.976908 0.238921 H\n0.893224 0.023091 0.761079 H\n0.372550 0.480672 0.058501 H\n0.835734 0.761868 0.152453 H\n0.872550 0.019328 0.558501 H\n0.738556 0.030358 0.029570 H\n0.117310 0.441003 0.744117 H\n0.664266 0.261868 0.347547 H\n0.586666 0.207659 0.915504 H\n0.622399 0.074899 0.615230 H\n0.617310 0.058997 0.244117 H\n0.606777 0.523091 0.738921 H\n0.413334 0.792341 0.084496 H\n0.393224 0.476909 0.261079 H\n0.627450 0.519327 0.941499 H\n0.399876 0.297845 0.482172 H\n0.877602 0.574899 0.884770 H\n0.086666 0.292341 0.415504 H\n0.899876 0.202155 0.982172 H\n0.913334 0.707658 0.584496 H\n0.257145 0.830265 0.987609 C\n0.813174 0.085243 0.646794 C\n0.742856 0.169734 0.012391 C\n0.242856 0.330266 0.512391 C\n0.605828 0.199304 0.231760 C\n0.105828 0.300696 0.731760 C\n0.394172 0.800696 0.768240 C\n0.313174 0.414757 0.146794 C\n0.186826 0.914757 0.353206 C\n0.686827 0.585242 0.853206 C\n0.757145 0.669734 0.487608 C\n0.894172 0.699303 0.268240 C\n0.759536 0.259790 0.153913 O\n0.259536 0.240210 0.653913 O\n0.240464 0.740210 0.846087 O\n0.132190 0.735988 0.346566 O\n0.740465 0.759789 0.346087 O\n0.632190 0.764011 0.846566 O\n0.367811 0.235988 0.153434 O\n0.867811 0.264012 0.653434 O\n",
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"updated_at": "2022-09-04T14:37:27.770695Z",
"structure_string": "Mg2 Sn4 O10\n1.0\n3.192731 0.010641 0.029719\n-0.015786 5.154502 -0.172287\n-0.116000 -0.456184 12.552460\nMg Sn O\n2 4 10\ndirect\n0.250614 0.860541 0.734619 Mg\n0.750607 0.140335 0.265594 Mg\n0.750502 0.404680 0.891485 Sn\n0.250562 0.596193 0.108733 Sn\n0.250652 0.618375 0.399425 Sn\n0.750657 0.382509 0.600793 Sn\n0.250613 0.383444 0.252117 O\n0.750599 0.617438 0.748102 O\n0.250532 0.654274 0.942524 O\n0.750528 0.346596 0.057695 O\n0.250661 0.642183 0.568858 O\n0.750628 0.358704 0.431361 O\n0.250650 0.146464 0.628255 O\n-0.249326 0.854422 0.371962 O\n0.750591 0.836085 0.155122 O\n0.250471 0.164786 0.845095 O\n",
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{
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"created_at": "2022-09-04T14:35:58.177912Z",
"updated_at": "2022-09-04T14:35:58.177925Z",
"structure_string": "Cd6 B4 O12\n1.0\n4.826968 0.000000 0.000000\n0.000000 6.046836 0.000000\n0.000000 0.000000 9.111821\nCd B O\n6 4 12\ndirect\n0.000000 0.000000 0.000000 Cd\n0.500000 0.000000 0.689206 Cd\n0.000000 0.500000 0.810794 Cd\n0.500000 0.000000 0.310794 Cd\n0.000000 0.500000 0.189206 Cd\n0.500000 0.500000 0.500000 Cd\n0.033528 0.239860 0.500000 B\n0.533528 0.260140 0.000000 B\n0.966473 0.760141 0.500000 B\n0.466472 0.739860 0.000000 B\n0.678149 0.217904 0.130339 O\n0.821852 0.717904 0.369661 O\n0.178149 0.282096 0.369661 O\n0.821852 0.717904 0.630339 O\n0.242094 0.821320 0.500000 O\n0.757907 0.178680 0.500000 O\n0.257906 0.321320 0.000000 O\n0.678149 0.217904 0.869660 O\n0.178149 0.282096 0.630339 O\n0.321851 0.782097 0.869660 O\n0.321851 0.782097 0.130339 O\n0.742094 0.678681 0.000000 O\n",
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"structure_string": "Cd1 Hg1 C4 S4 N4\n1.0\n3.920907 0.000195 1.026084\n1.960836 8.190248 0.513003\n-0.111170 -0.000038 8.437556\nCd Hg C S N\n1 1 4 4 4\ndirect\n0.750066 0.499964 0.499935 Cd\n-0.000036 0.000009 0.000015 Hg\n0.117273 0.647466 0.828952 C\n0.235501 0.171047 0.647469 C\n0.593473 0.352534 0.171054 C\n0.053757 0.828965 0.352513 C\n0.165691 0.998397 0.284635 S\n0.449291 0.001787 0.715493 S\n0.835687 0.715417 0.998323 S\n0.549127 0.284605 0.001742 S\n0.975180 0.707087 0.403012 N\n0.317878 0.596891 0.707128 N\n0.085286 0.292798 0.596872 N\n0.621836 0.403035 0.292855 N\n",
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"structure_string": "Li3 Ti3 Mn3 F18\n1.0\n8.762014 0.000000 -0.000000\n-4.381007 7.588127 0.000000\n-0.000000 0.000000 4.713686\nLi Ti Mn F\n3 3 3 18\ndirect\n0.000000 0.000000 0.000000 Li\n0.333333 0.666667 0.497135 Li\n0.666667 0.333333 0.502866 Li\n-0.000000 0.311440 0.500000 Ti\n0.688560 0.688560 0.500000 Ti\n0.311440 -0.000000 0.500000 Ti\n0.642926 -0.000000 0.000000 Mn\n0.357074 0.357074 0.000000 Mn\n-0.000000 0.642926 0.000000 Mn\n0.890124 0.779711 0.237556 F\n0.220290 0.110414 0.237556 F\n0.777614 0.218362 0.727276 F\n0.781638 0.559252 0.727276 F\n0.440748 0.222386 0.727276 F\n0.218361 0.777615 0.272724 F\n0.533209 0.111206 0.269924 F\n0.888794 0.422003 0.269924 F\n0.111206 0.533210 0.730076 F\n0.422003 0.888795 0.730076 F\n0.577997 0.466791 0.269924 F\n0.779710 0.890125 0.762445 F\n0.559252 0.781639 0.272724 F\n0.110414 0.220290 0.762445 F\n0.889586 0.109876 0.237556 F\n0.109876 0.889586 0.762445 F\n0.222385 0.440748 0.272724 F\n0.466790 0.577997 0.730076 F\n",
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"created_at": "2022-09-04T14:36:18.193306Z",
"updated_at": "2022-09-04T14:36:18.193332Z",
"structure_string": "Zn2 Te12 O26\n1.0\n8.254811 0.000021 2.669358\n1.942269 8.023060 2.669358\n0.000027 0.000021 8.675677\nZn Te O\n2 12 26\ndirect\n0.256000 0.256000 0.256000 Zn\n0.744000 0.744000 0.744001 Zn\n0.827072 0.417112 0.527471 Te\n0.417112 0.527471 0.827072 Te\n0.582888 0.472529 0.172928 Te\n0.172928 0.582888 0.472529 Te\n0.332624 0.933671 0.015549 Te\n0.472529 0.172928 0.582888 Te\n0.933671 0.015549 0.332624 Te\n0.527471 0.827072 0.417112 Te\n0.015549 0.332624 0.933671 Te\n0.667376 0.066329 0.984451 Te\n0.984451 0.667376 0.066329 Te\n0.066329 0.984451 0.667376 Te\n0.115318 0.456167 0.364228 O\n0.084174 0.084174 0.084174 O\n0.625407 0.382425 0.701348 O\n0.701348 0.625407 0.382425 O\n0.798328 0.302710 0.045461 O\n0.954539 0.201672 0.697291 O\n0.924405 0.605324 0.894821 O\n0.394676 0.105180 0.075595 O\n0.045461 0.798328 0.302710 O\n0.456167 0.364228 0.115318 O\n0.635772 0.884682 0.543834 O\n0.697290 0.954539 0.201672 O\n0.543833 0.635772 0.884683 O\n0.075595 0.394676 0.105180 O\n0.884682 0.543833 0.635773 O\n0.364228 0.115318 0.456167 O\n0.605324 0.894820 0.924406 O\n0.105180 0.075595 0.394676 O\n0.201672 0.697290 0.954539 O\n0.302710 0.045461 0.798328 O\n0.374593 0.617575 0.298652 O\n0.915826 0.915826 0.915827 O\n0.382425 0.701348 0.625407 O\n0.298652 0.374593 0.617575 O\n0.617575 0.298652 0.374593 O\n0.894820 0.924405 0.605325 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
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"Te",
"O"
],
"chemical_system": "O-Te-Zn",
"density": 6.005450136484699,
"density_atomic": 0.06961621615368711,
"volume": 574.5787721598463,
"volume_molar": 8.650485609136407,
"formula_full": "Zn2 Te12 O26",
"formula_reduced": "ZnTe6O13",
"formula_anonymous": "AB6C13",
"energy_above_hull": 2.168522625,
"spacegroup": 148
},
{
"id": "jvasp-96528",
"created_at": "2022-09-04T14:36:20.071089Z",
"updated_at": "2022-09-04T14:36:20.071127Z",
"structure_string": "Mg8 B8 O20\n1.0\n3.122685 0.000000 0.000000\n0.000000 8.941855 -2.376924\n0.000000 0.011838 12.457528\nMg B O\n8 8 20\ndirect\n0.231391 0.147988 0.645130 Mg\n0.768607 0.852012 0.354870 Mg\n0.268608 0.147988 0.145130 Mg\n0.755250 0.397418 0.562664 Mg\n0.244748 0.602582 0.437336 Mg\n0.744748 0.397417 0.062664 Mg\n0.731391 0.852012 0.854870 Mg\n0.255251 0.602582 0.937336 Mg\n0.689183 0.857300 0.591347 B\n0.336513 0.667609 0.690294 B\n0.663485 0.332391 0.309707 B\n0.836512 0.332391 0.809707 B\n0.810815 0.857300 0.091347 B\n0.310816 0.142699 0.408653 B\n0.189184 0.142699 0.908654 B\n0.163486 0.667609 0.190294 B\n0.571879 0.796979 0.681460 O\n0.231455 0.677260 0.797844 O\n0.752577 0.445282 0.902136 O\n0.753238 0.759268 0.988983 O\n0.247422 0.554718 0.097864 O\n0.928119 0.796979 0.181460 O\n0.747421 0.445282 0.402136 O\n0.246761 0.240732 0.011017 O\n0.768218 0.006822 0.113020 O\n0.428120 0.203020 0.318541 O\n0.253238 0.240732 0.511017 O\n0.231781 0.993178 0.886981 O\n0.252577 0.554718 0.597864 O\n0.731780 0.006822 0.613020 O\n0.071879 0.203020 0.818541 O\n0.768543 0.322740 0.202156 O\n0.268219 0.993178 0.386981 O\n0.731454 0.322740 0.702156 O\n0.268544 0.677260 0.297844 O\n0.746760 0.759267 0.488983 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
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"B",
"O"
],
"chemical_system": "B-Mg-O",
"density": 2.8679099044544967,
"density_atomic": 0.10346778201167846,
"volume": 347.9343936834044,
"volume_molar": 5.820305261129767,
"formula_full": "Mg8 B8 O20",
"formula_reduced": "Mg2B2O5",
"formula_anonymous": "A2B2C5",
"energy_above_hull": 2.2204234185185188,
"spacegroup": 14
}
]
}