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{
"id": "jvasp-109207",
"created_at": "2022-09-04T14:38:20.683384Z",
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"structure_string": "Ag2 Bi1 Sb1 Te2 Se2\n1.0\n5.521331 0.027801 -4.887250\n-1.086100 5.383003 -4.920848\n-0.023031 -0.027801 7.373586\nAg Bi Sb Te Se\n2 1 1 2 2\ndirect\n0.995969 0.995968 -0.000001 Ag\n0.245991 0.745991 0.500000 Ag\n0.763149 0.263149 0.500000 Bi\n0.511841 0.511840 -0.000001 Sb\n0.243250 0.243249 -0.000000 Te\n0.492139 0.992139 0.499999 Te\n0.744657 0.744657 -0.000001 Se\n0.003004 0.503003 0.500000 Se\n",
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{
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"structure_string": "Ba1 Pr1 Nb1 Co1 O6\n1.0\n4.897404 -0.000000 2.827517\n1.632468 4.617317 2.827517\n-0.000000 -0.000000 5.655035\nBa Pr Nb Co O\n1 1 1 1 6\ndirect\n0.750000 0.750001 0.750000 Ba\n0.250000 0.250000 0.250000 Pr\n0.500000 0.500000 0.500000 Nb\n0.000000 0.000000 0.000000 Co\n0.751206 0.248793 0.248794 O\n0.248793 0.751207 0.751206 O\n0.248793 0.751207 0.248793 O\n0.751206 0.248793 0.751207 O\n0.751206 0.751207 0.248794 O\n0.248793 0.248793 0.751206 O\n",
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{
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"updated_at": "2022-09-04T14:38:26.451326Z",
"structure_string": "Ba2 Y2 Mn2 Co2 O10\n1.0\n5.169246 -0.059539 1.767628\n-0.550260 5.136205 1.779199\n-0.020934 -0.042312 8.502245\nBa Y Mn Co O\n2 2 2 2 10\ndirect\n0.006656 0.006655 0.986709 Ba\n0.506649 0.506633 0.986710 Ba\n0.247740 0.247731 0.504523 Y\n0.747732 0.747749 0.504524 Y\n0.362618 0.862608 0.274756 Mn\n0.867500 0.367505 0.265004 Mn\n0.138420 0.638426 0.723151 Co\n0.651393 0.151399 0.697217 Co\n0.097464 0.597448 0.314844 O\n0.587698 0.087703 0.314834 O\n0.408772 0.400201 0.691019 O\n0.900216 0.908797 0.690997 O\n0.484990 0.984949 0.030050 O\n0.408785 0.908785 0.690991 O\n-0.002007 0.498021 0.004014 O\n0.097485 0.087687 0.314814 O\n0.900218 0.400236 0.690995 O\n0.587682 0.597478 0.314848 O\n",
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"density_atomic": 0.07961739597165947,
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"formula_full": "Ba2 Y2 Mn2 Co2 O10",
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{
"id": "jvasp-96682",
"created_at": "2022-09-04T14:35:44.577903Z",
"updated_at": "2022-09-04T14:35:44.577925Z",
"structure_string": "Ca2 Mg2 As2 O8 F2\n1.0\n5.474204 -0.007128 -1.337167\n-1.966747 5.108705 -1.337167\n-0.012221 -0.017776 7.113759\nCa Mg As O F\n2 2 2 8 2\ndirect\n0.835911 0.671225 0.750974 Ca\n0.171225 0.335912 0.250974 Ca\n0.503551 0.003569 0.000969 Mg\n0.503569 0.003551 0.500969 Mg\n0.824702 0.682427 0.250975 As\n0.182426 0.324703 0.750976 As\n0.243849 0.622178 0.927104 O\n0.603304 0.674702 0.382149 O\n0.832423 0.903837 0.119811 O\n0.763250 0.384948 0.074840 O\n0.174702 0.103304 0.882150 O\n0.403836 0.332423 0.619811 O\n0.122178 0.743849 0.427105 O\n0.884947 0.263250 0.574840 O\n0.421499 0.085621 0.250972 F\n0.585620 0.921499 0.750972 F\n",
"nsites": 16,
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"elements": [
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{
"id": "jvasp-98616",
"created_at": "2022-09-04T14:35:50.439646Z",
"updated_at": "2022-09-04T14:35:50.439672Z",
"structure_string": "Er1 H9 C5 N2 O8\n1.0\n5.292627 3.512781 -1.872938\n-5.292627 3.512781 1.872938\n-0.020797 -0.000000 6.501828\nEr H C N O\n1 9 5 2 8\ndirect\n0.998675 0.998675 0.000000 Er\n0.202554 0.647198 0.400124 H\n0.647198 0.202554 0.599876 H\n0.497231 0.748832 0.527166 H\n0.748831 0.497231 0.472835 H\n0.807412 0.439519 0.888671 H\n0.439519 0.807412 0.111329 H\n0.086293 0.086293 0.500000 H\n0.449172 0.470938 0.823005 H\n0.470938 0.449173 0.176995 H\n0.472652 0.293752 0.296867 C\n0.293751 0.472652 0.703133 C\n0.930270 0.930271 0.500000 C\n0.459355 0.934253 0.957060 C\n0.934253 0.459356 0.042940 C\n0.331842 0.636933 0.530153 N\n0.636933 0.331843 0.469847 N\n0.017638 0.310337 0.130045 O\n0.310337 0.017638 0.869955 O\n0.985214 0.635273 0.121578 O\n0.635273 0.985214 0.878422 O\n0.839615 0.849721 0.669582 O\n0.849721 0.839615 0.330418 O\n0.098894 0.327024 0.734717 O\n0.327024 0.098894 0.265283 O\n",
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"elements": [
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"formula_full": "Er1 H9 C5 N2 O8",
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{
"id": "jvasp-119003",
"created_at": "2022-09-04T14:38:32.326319Z",
"updated_at": "2022-09-04T14:38:32.326347Z",
"structure_string": "Li4 Nb3 Ni3 Te2 O16\n1.0\n6.075136 -0.078873 0.076096\n3.118806 5.214072 0.076096\n0.033874 0.018920 10.380062\nLi Nb Ni Te O\n4 3 3 2 16\ndirect\n0.665224 0.665223 0.901021 Li\n0.994103 0.994102 0.981743 Li\n0.994009 0.994008 0.501056 Li\n0.335393 0.335393 0.406413 Li\n0.843018 0.343983 0.219495 Nb\n0.343983 0.843017 0.219495 Nb\n0.181447 0.181447 0.731257 Nb\n0.657116 0.167750 0.715721 Ni\n0.167750 0.657116 0.715721 Ni\n0.828936 0.828935 0.210720 Ni\n0.670693 0.670692 0.518506 Te\n0.359965 0.359965 0.991649 Te\n0.144343 0.144343 0.100970 O\n0.685292 0.180040 0.088949 O\n0.324174 0.324174 0.602360 O\n0.013455 0.481729 0.835510 O\n0.481729 0.013456 0.835510 O\n0.834161 0.834160 0.603595 O\n0.482423 0.995506 0.323164 O\n0.507602 0.507602 0.321851 O\n0.331307 0.835798 0.603487 O\n0.002975 0.002975 0.800511 O\n0.994437 0.994436 0.314434 O\n0.661926 0.661925 0.101653 O\n0.484096 0.484096 0.847141 O\n0.835798 0.331307 0.603487 O\n0.995507 0.482422 0.323164 O\n0.180041 0.685291 0.088949 O\n",
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{
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"created_at": "2022-09-04T14:38:32.350206Z",
"updated_at": "2022-09-04T14:38:32.350245Z",
"structure_string": "Na4 Cr2 C2 S2 O14\n1.0\n0.000000 5.076371 0.036773\n7.240806 0.000000 0.000000\n0.000000 -0.171189 -8.657943\nNa Cr C S O\n4 2 2 2 14\ndirect\n0.758795 -0.002054 0.218458 Na\n0.758795 0.502054 0.218458 Na\n0.241205 0.497947 0.781542 Na\n0.241205 0.002054 0.781542 Na\n0.215417 0.250000 0.365641 Cr\n0.784582 0.750000 0.634359 Cr\n0.278559 0.250000 0.085455 C\n0.721441 0.750000 0.914545 C\n0.280387 0.750000 0.396838 S\n0.719612 0.250000 0.603162 S\n0.525681 0.750000 0.810652 O\n0.798591 0.082226 0.687580 O\n0.798591 0.417774 0.687580 O\n0.162179 0.750000 0.554296 O\n0.422863 0.250000 0.577152 O\n0.577136 0.750000 0.422848 O\n0.046374 0.250000 0.149335 O\n0.201409 0.582226 0.312421 O\n0.201409 0.917775 0.312421 O\n0.474319 0.250000 0.189348 O\n0.953625 0.750000 0.850665 O\n0.687818 0.750000 0.057533 O\n0.837820 0.250000 0.445704 O\n0.312181 0.250000 0.942467 O\n",
"nsites": 24,
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{
"id": "jvasp-7112",
"created_at": "2022-09-04T14:38:32.699726Z",
"updated_at": "2022-09-04T14:38:32.699758Z",
"structure_string": "H6 Pb1 C1 I3 N1\n1.0\n6.354692 0.000341 0.095357\n-0.000018 6.290642 -0.000397\n0.096862 0.000010 6.388279\nH Pb C I N\n6 1 1 3 1\ndirect\n0.423496 0.499856 0.277048 H\n0.305156 0.643295 0.494044 H\n0.305142 0.356626 0.494147 H\n0.688810 0.634009 0.513603 H\n0.688802 0.365861 0.513690 H\n0.581650 0.500028 0.715438 H\n0.954741 0.999908 0.981867 Pb\n0.392746 0.499932 0.446872 C\n0.911627 0.999941 0.479387 I\n0.922743 0.499905 0.017545 I\n0.441417 0.999860 0.939976 I\n0.599445 0.499958 0.553518 N\n",
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{
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"created_at": "2022-09-04T14:38:33.342446Z",
"updated_at": "2022-09-04T14:38:33.342474Z",
"structure_string": "H12 Os1 N5 Cl3 O1\n1.0\n6.173289 0.034936 -2.653293\n-3.504761 5.556220 -1.412713\n0.022037 -0.034936 6.719299\nH Os N Cl O\n12 1 5 3 1\ndirect\n0.465277 0.132592 0.132592 H\n0.160190 0.394045 0.910763 H\n0.839811 0.750574 0.233857 H\n0.516718 0.910763 0.750574 H\n0.160190 0.910763 0.394046 H\n0.839811 0.233856 0.750574 H\n0.483283 0.233856 0.394046 H\n0.516718 0.750573 0.910764 H\n0.534723 0.667315 0.667316 H\n0.000000 0.667315 0.132592 H\n0.000000 0.132591 0.667315 H\n0.483283 0.394046 0.233857 H\n0.000000 0.029671 0.029671 Os\n0.000000 0.238108 0.238108 N\n0.591536 0.812595 0.812596 N\n0.000000 0.812595 0.221059 N\n0.000000 0.221058 0.812595 N\n0.408464 0.221059 0.221059 N\n0.000000 0.751146 0.751147 Cl\n0.500000 0.750702 0.250702 Cl\n0.500000 0.250701 0.750702 Cl\n0.000000 0.378869 0.378869 O\n",
"nsites": 22,
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{
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"created_at": "2022-09-04T14:38:33.313569Z",
"updated_at": "2022-09-04T14:38:33.313596Z",
"structure_string": "Li4 V3 Ni3 Sb2 O16\n1.0\n5.840201 -0.000217 0.001083\n-2.919994 5.087607 0.009213\n-0.001800 -0.074620 9.690303\nLi V Ni Sb O\n4 3 3 2 16\ndirect\n0.339464 0.678955 0.104712 Li\n-0.000520 -0.001023 0.011852 Li\n0.997332 0.994686 0.508706 Li\n0.667668 0.335331 0.595023 Li\n0.173972 0.819939 0.784066 V\n0.645934 0.819928 0.784076 V\n0.825137 0.650301 0.278239 V\n0.343976 0.176164 0.287360 Ni\n0.832167 0.176166 0.287359 Ni\n0.172346 0.344713 0.788642 Ni\n0.329556 0.659129 0.503939 Sb\n0.661432 0.322884 0.011321 Sb\n0.831735 0.663498 0.898008 O\n0.322586 0.151434 0.903599 O\n0.682871 0.365761 0.395009 O\n0.971465 0.499343 0.150989 O\n0.527851 0.499339 0.150986 O\n0.157965 0.315946 0.409557 O\n0.493609 0.529494 0.656979 O\n0.483392 0.966797 0.655037 O\n0.669475 0.827720 0.402578 O\n0.991225 0.982473 0.200352 O\n0.991983 0.983991 0.700263 O\n0.343740 0.687518 0.902062 O\n0.520420 0.040867 0.158267 O\n0.158224 0.827720 0.402581 O\n0.035874 0.529494 0.656980 O\n0.828825 0.151430 0.903600 O\n",
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"volume": 287.92267783258154,
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"formula_full": "Li4 V3 Ni3 Sb2 O16",
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{
"id": "jvasp-7136",
"created_at": "2022-09-04T14:38:33.442199Z",
"updated_at": "2022-09-04T14:38:33.442220Z",
"structure_string": "H5 Pb1 C1 I3 N2\n1.0\n6.485829 0.000000 -0.000000\n0.000001 6.309774 -0.000000\n0.000000 -0.000000 6.406172\nH Pb C I N\n5 1 1 3 2\ndirect\n0.500000 0.702377 0.500000 H\n0.809213 0.525516 0.500000 H\n0.697814 0.272378 0.500000 H\n0.302186 0.272378 0.500000 H\n0.190787 0.525516 0.500000 H\n-0.000000 0.945151 0.000000 Pb\n0.500001 0.529021 0.500000 C\n0.500000 0.958176 0.000000 I\n-0.000000 0.444192 0.000000 I\n-0.000000 0.926661 0.500000 I\n0.679605 0.433572 0.500000 N\n0.320393 0.433572 0.500000 N\n",
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{
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"structure_string": "Rb3 Ca3 C3 O9 F3\n1.0\n9.206186 0.000000 0.000000\n-4.603093 7.972855 0.000000\n0.000000 0.000000 4.443823\nRb Ca C O F\n3 3 3 9 3\ndirect\n-0.000003 0.718495 0.000000 Rb\n0.281500 0.281505 0.000000 Rb\n0.718490 0.000000 0.000000 Rb\n0.612641 0.612646 0.500000 Ca\n0.387350 0.000000 0.500000 Ca\n-0.000006 0.387352 0.500000 Ca\n0.333328 0.666665 0.500000 C\n-0.000005 0.000000 0.500000 C\n0.666665 0.333334 0.500000 C\n0.795042 0.484522 0.500000 O\n0.515476 0.310527 0.500000 O\n0.689467 0.204952 0.500000 O\n0.310518 0.515476 0.500000 O\n0.140475 0.000000 0.500000 O\n0.484515 0.795047 0.500000 O\n-0.000001 0.140481 0.500000 O\n0.859518 0.859518 0.500000 O\n0.204949 0.689473 0.500000 O\n0.385212 0.000000 0.000000 F\n0.614777 0.614787 0.000000 F\n0.999990 0.385212 0.000000 F\n",
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"density_atomic": 0.06438266232591026,
"volume": 326.17476881736104,
"volume_molar": 9.353668429421939,
"formula_full": "Rb3 Ca3 C3 O9 F3",
"formula_reduced": "RbCaCO3F",
"formula_anonymous": "ABCDE3",
"energy_above_hull": 1.544343028928571,
"spacegroup": 189
}
]
}