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{
"id": "jvasp-28804",
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"structure_string": "Te2 Mo3 W1 S6\n1.0\n3.276081 0.000000 -0.000000\n-1.638041 2.836959 -0.000545\n-0.000000 -0.007517 38.477884\nTe Mo W S\n2 3 1 6\ndirect\n0.333621 0.667242 0.709363 Te\n0.333418 0.666836 0.609389 Te\n0.333383 0.666765 0.093500 Mo\n0.666724 0.333449 0.282072 Mo\n0.666875 0.333751 0.659446 Mo\n0.333024 0.666048 0.467926 W\n0.333512 0.667026 0.322012 S\n0.666595 0.333190 0.053649 S\n0.666282 0.332566 0.427784 S\n0.666856 0.333711 0.133412 S\n0.666450 0.332901 0.508072 S\n0.333256 0.666513 0.242126 S\n",
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"structure_string": "Zn3 As2 H16 O16\n1.0\n4.589908 -0.980596 -1.472747\n-2.960169 9.073259 -0.933250\n-1.292261 1.353176 9.405137\nZn As H O\n3 2 16 16\ndirect\n0.000000 0.000000 0.000000 Zn\n0.000000 0.622666 0.377334 Zn\n0.000000 0.377334 0.622666 Zn\n0.749517 0.688696 0.688696 As\n0.250484 0.311304 0.311304 As\n0.399614 0.794960 -0.006640 H\n0.600386 0.006639 0.205039 H\n0.988339 0.490455 0.183208 H\n0.011662 0.816792 0.509545 H\n0.011662 0.509545 0.816792 H\n0.988339 0.183208 0.490455 H\n0.466074 0.891048 0.505277 H\n0.399614 -0.006639 0.794961 H\n0.466074 0.505277 0.891048 H\n0.533926 0.108953 0.494723 H\n0.678037 0.720769 0.079524 H\n0.321963 0.920475 0.279230 H\n0.533926 0.494723 0.108952 H\n0.600386 0.205039 0.006639 H\n0.678037 0.079525 0.720770 H\n0.321964 0.279231 0.920476 H\n0.228445 0.855787 0.424288 O\n0.020824 0.839477 0.839477 O\n0.979177 0.160523 0.160523 O\n0.309811 0.610450 0.610450 O\n0.690189 0.389550 0.389550 O\n0.784953 0.516692 0.743074 O\n0.215047 0.256926 0.483308 O\n0.215047 0.483308 0.256926 O\n0.784953 0.743074 0.516692 O\n0.360245 0.958994 0.185051 O\n0.639756 0.814949 0.041005 O\n0.639756 0.041006 0.814950 O\n0.360246 0.185051 0.958995 O\n0.228445 0.424289 0.855787 O\n0.771555 0.575712 0.144213 O\n0.771556 0.144213 0.575712 O\n",
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{
"id": "jvasp-27181",
"created_at": "2022-09-04T14:38:07.462483Z",
"updated_at": "2022-09-04T14:38:07.462505Z",
"structure_string": "Na14 Mn2 O9\n1.0\n3.328376 -5.764915 -0.000000\n3.328376 5.764915 0.000000\n-0.000000 0.000000 9.319596\nNa Mn O\n14 2 9\ndirect\n0.000000 0.000000 0.251881 Na\n0.321109 0.360768 0.908660 Na\n0.639233 0.960342 0.908660 Na\n0.678892 0.639233 0.091340 Na\n0.960342 0.321109 0.091340 Na\n0.360768 0.039659 0.091340 Na\n0.932254 0.622216 0.408226 Na\n0.039659 0.678892 0.908660 Na\n0.377786 0.310038 0.408226 Na\n0.067747 0.377786 0.591775 Na\n0.310038 0.932254 0.591775 Na\n0.622216 0.689963 0.591775 Na\n0.000000 0.000000 0.748119 Na\n0.689963 0.067748 0.408226 Na\n0.333334 0.666668 0.262989 Mn\n0.666668 0.333334 0.737012 Mn\n0.640637 0.695422 0.337084 O\n0.945216 0.640637 0.662916 O\n0.695422 0.054785 0.662916 O\n0.333334 0.666668 0.040895 O\n0.000000 0.000000 0.000000 O\n0.666668 0.333334 0.959105 O\n0.304580 0.945216 0.337084 O\n0.359364 0.304579 0.662916 O\n0.054785 0.359364 0.337084 O\n",
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{
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"created_at": "2022-09-04T14:38:11.461343Z",
"updated_at": "2022-09-04T14:38:11.461368Z",
"structure_string": "K4 V2 P2 C2 O14\n1.0\n0.000000 5.548748 -0.058899\n6.670525 0.000000 0.000000\n0.000000 -0.080823 -9.661845\nK V P C O\n4 2 2 2 14\ndirect\n0.244198 0.475410 0.240853 K\n0.244198 0.024590 0.240853 K\n0.755803 0.524591 0.759147 K\n0.755803 0.975410 0.759147 K\n0.775680 0.750001 0.358163 V\n0.224321 0.250000 0.641837 V\n0.722187 0.250000 0.432759 P\n0.277814 0.750001 0.567240 P\n0.725686 0.750001 0.102783 C\n0.274315 0.250000 0.897216 C\n0.453166 0.250000 0.806133 O\n0.229981 0.940446 0.655130 O\n0.229981 0.559555 0.655130 O\n0.890490 0.250000 0.561091 O\n0.547369 0.750001 0.520627 O\n0.452631 0.250000 0.479373 O\n0.936182 0.750001 0.165519 O\n0.770020 0.440446 0.344870 O\n0.770020 0.059555 0.344870 O\n0.546835 0.750001 0.193867 O\n0.063819 0.250000 0.834481 O\n0.303733 0.250000 0.024844 O\n0.109511 0.750001 0.438909 O\n0.696268 0.750001 0.975156 O\n",
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{
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"created_at": "2022-09-04T14:36:59.089120Z",
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"structure_string": "K3 Pr1 Cl6\n1.0\n6.900229 -0.000000 3.983849\n2.300076 6.505599 3.983849\n-0.000000 -0.000000 7.967699\nK Pr Cl\n3 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Pr\n0.757778 0.242222 0.242222 Cl\n0.242222 0.242222 0.757778 Cl\n0.242222 0.757778 0.757778 Cl\n0.242222 0.757778 0.242222 Cl\n0.757778 0.242222 0.757778 Cl\n0.757778 0.757778 0.242222 Cl\n",
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{
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"created_at": "2022-09-04T14:37:42.136120Z",
"updated_at": "2022-09-04T14:37:42.136144Z",
"structure_string": "Ta6 Si7 Ni16\n1.0\n6.900336 -0.000000 3.983910\n2.300112 6.505699 3.983910\n-0.000000 -0.000000 7.967821\nTa Si Ni\n6 7 16\ndirect\n0.797872 0.202128 0.202128 Ta\n0.202128 0.202128 0.797872 Ta\n0.797872 0.202128 0.797872 Ta\n0.202128 0.797872 0.202128 Ta\n0.202128 0.797872 0.797872 Ta\n0.797872 0.797872 0.202128 Ta\n0.500000 0.500000 0.500000 Si\n0.500000 0.000000 0.500000 Si\n-0.000000 0.500000 0.000000 Si\n-0.000000 0.500000 0.500000 Si\n0.500000 0.500000 -0.000000 Si\n0.000000 0.000000 0.500000 Si\n0.500000 0.000000 -0.000000 Si\n0.833401 0.833401 0.499798 Ni\n0.166599 0.166599 0.166599 Ni\n0.616634 0.616634 0.616633 Ni\n0.383366 0.383366 0.849900 Ni\n0.383366 0.849900 0.383366 Ni\n0.616634 0.150100 0.616633 Ni\n0.150100 0.616634 0.616634 Ni\n0.616634 0.616634 0.150100 Ni\n0.833401 0.833401 0.833400 Ni\n0.166599 0.166599 0.500201 Ni\n0.166599 0.500201 0.166599 Ni\n0.500202 0.166599 0.166599 Ni\n0.833401 0.499799 0.833400 Ni\n0.499799 0.833401 0.833401 Ni\n0.849900 0.383366 0.383366 Ni\n0.383366 0.383366 0.383366 Ni\n",
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{
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"created_at": "2022-09-04T14:37:29.731325Z",
"updated_at": "2022-09-04T14:37:29.731339Z",
"structure_string": "Te2 Mo3 W1 Se6\n1.0\n3.384559 -0.000000 -0.000020\n-1.692279 2.931114 0.000000\n-0.000210 -0.000120 36.058748\nTe Mo W Se\n2 3 1 6\ndirect\n0.666677 0.333368 0.416522 Te\n0.666718 0.333424 0.520998 Te\n0.333304 0.666626 0.095902 Mo\n0.333363 0.666728 0.468764 Mo\n0.666665 0.333308 0.276927 Mo\n0.666665 0.333329 0.661323 W\n0.333333 0.666634 0.322830 Se\n0.333338 0.666664 0.707365 Se\n0.666634 0.333298 0.050073 Se\n0.666646 0.333297 0.141788 Se\n0.333329 0.666649 0.231055 Se\n0.333328 0.666668 0.615201 Se\n",
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{
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"created_at": "2022-09-04T14:37:19.037115Z",
"updated_at": "2022-09-04T14:37:19.037130Z",
"structure_string": "Te2 Mo2 W2 Se6\n1.0\n3.383684 -0.000003 0.000012\n-1.691844 2.930370 -0.000035\n0.000131 -0.000323 36.079222\nTe Mo W Se\n2 2 2 6\ndirect\n0.333331 0.666671 0.334189 Te\n0.333330 0.666645 0.229754 Te\n0.333326 0.666617 0.090348 Mo\n0.666660 0.333320 0.281971 Mo\n0.333341 0.666668 0.474388 W\n0.666675 0.333396 0.656204 W\n0.333343 0.666736 0.702232 Se\n0.666647 0.333261 0.044542 Se\n0.666675 0.333332 0.428289 Se\n0.666652 0.333280 0.136246 Se\n0.666682 0.333355 0.520459 Se\n0.333343 0.666725 0.610126 Se\n",
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{
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"created_at": "2022-09-04T14:38:03.136054Z",
"updated_at": "2022-09-04T14:38:03.136071Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n0.000000 8.400666 -0.050049\n5.143562 0.000000 0.000000\n0.000000 -2.771390 -8.263372\nLi Mn P O\n4 4 4 16\ndirect\n0.109710 0.830560 0.987273 Li\n0.253201 0.320889 0.499424 Li\n0.609711 0.169439 0.987273 Li\n0.753202 0.679111 0.499424 Li\n0.988274 0.669873 0.247771 Mn\n0.337480 0.824780 0.735030 Mn\n0.488274 0.330126 0.247771 Mn\n0.837480 0.175220 0.735030 Mn\n0.864520 0.180018 0.369543 P\n0.728642 0.681520 0.864937 P\n0.364520 0.819982 0.369543 P\n0.228642 0.318480 0.864937 P\n0.817738 0.307429 0.511981 O\n0.715505 0.233498 0.214841 O\n0.761603 0.793060 0.711218 O\n0.695520 0.385132 0.844191 O\n0.524163 0.690485 0.351127 O\n0.386685 0.259424 0.009492 O\n0.394498 0.115532 0.400127 O\n0.024163 0.309515 0.351127 O\n0.317738 0.692571 0.511981 O\n0.215505 0.766502 0.214841 O\n0.261603 0.206940 0.711218 O\n0.195520 0.614867 0.844191 O\n0.894498 0.884468 0.400127 O\n0.076262 0.178535 0.891842 O\n0.576262 0.821464 0.891842 O\n0.886685 0.740576 0.009492 O\n",
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{
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"created_at": "2022-09-04T14:38:43.383871Z",
"updated_at": "2022-09-04T14:38:43.383896Z",
"structure_string": "Sn1 H22 C12 O6\n1.0\n5.084717 0.105081 -0.433346\n0.214683 6.243026 0.968398\n-1.254071 0.045518 11.396652\nSn H C O\n1 22 12 6\ndirect\n0.677309 0.594035 0.091253 Sn\n0.111154 0.854968 0.413691 H\n0.116434 0.584844 0.229476 H\n0.155945 0.987338 0.540407 H\n0.516584 0.193806 0.461485 H\n0.192950 0.249043 0.368871 H\n0.299036 0.003191 0.234672 H\n0.627931 0.935721 0.321737 H\n0.134810 0.025085 0.724080 H\n-0.166031 0.175228 0.649833 H\n0.316151 0.330952 0.590398 H\n0.942401 0.580180 0.936294 H\n0.602691 0.545065 0.711929 H\n0.341501 0.734370 0.708268 H\n0.140606 0.208926 0.973773 H\n0.935595 0.029082 0.036161 H\n0.692608 0.192174 0.840905 H\n0.771448 0.921007 0.830387 H\n0.307843 0.330070 0.816503 H\n-0.000929 0.480309 0.767318 H\n0.043498 0.526345 0.557916 H\n0.667124 0.849847 0.572922 H\n0.547988 0.659052 0.481989 H\n0.857584 0.075643 0.840220 C\n0.488751 0.763737 0.542841 C\n0.130621 0.359709 0.742552 C\n0.419749 0.627118 0.653407 C\n0.048083 0.057960 0.962824 C\n0.220049 0.457699 0.627367 C\n0.357735 0.124051 0.402380 C\n0.464665 0.062752 0.295018 C\n0.260349 0.929677 0.474563 C\n0.560493 0.249188 0.222495 C\n0.266004 0.880560 0.992790 C\n-0.010884 0.152248 0.733240 C\n0.412475 0.431795 0.193478 O\n0.761638 0.530680 0.939585 O\n0.963942 0.692835 0.210420 O\n0.242320 0.696515 0.961901 O\n0.490450 0.911371 0.061845 O\n0.778415 0.244114 0.185287 O\n",
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{
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"structure_string": "Zn2 In4 Se8\n1.0\n-5.634605 -5.634605 0.000000\n-5.634605 -0.000000 -5.634605\n0.000000 -5.634605 -5.634605\nZn In Se\n2 4 8\ndirect\n0.375000 0.375000 0.375000 Zn\n0.625001 0.625001 0.625001 Zn\n0.000000 0.000000 0.500000 In\n0.000000 0.500000 0.000000 In\n0.500000 0.000000 0.000000 In\n0.000000 0.000000 0.000000 In\n0.245789 0.245789 0.762633 Se\n0.245789 0.762633 0.245789 Se\n0.762633 0.245789 0.245789 Se\n0.245789 0.245789 0.245789 Se\n0.754212 0.754212 0.237368 Se\n0.754212 0.237368 0.754212 Se\n0.237368 0.754212 0.754212 Se\n0.754212 0.754212 0.754212 Se\n",
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{
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"created_at": "2022-09-04T14:36:51.740459Z",
"updated_at": "2022-09-04T14:36:51.740477Z",
"structure_string": "Ba6 B4 O12\n1.0\n4.806374 2.774961 4.471811\n-4.806374 2.774961 4.471811\n-0.000000 -5.549923 4.471811\nBa B O\n6 4 12\ndirect\n0.099073 0.750000 0.400928 Ba\n0.250000 0.599072 0.900927 Ba\n0.599072 0.900927 0.250000 Ba\n0.400928 0.099073 0.750000 Ba\n0.750000 0.400928 0.099072 Ba\n0.900927 0.250000 0.599072 Ba\n0.885899 0.885899 0.885899 B\n0.614100 0.614100 0.614100 B\n0.114100 0.114100 0.114100 B\n0.385900 0.385900 0.385900 B\n0.529165 0.237941 0.392353 O\n0.892353 0.737941 0.029165 O\n0.762059 0.607647 0.470835 O\n0.607647 0.470835 0.762059 O\n0.392353 0.529165 0.237941 O\n0.029166 0.892353 0.737941 O\n0.237941 0.392353 0.529165 O\n0.470835 0.762059 0.607647 O\n0.262059 0.970834 0.107647 O\n0.737941 0.029166 0.892353 O\n0.107647 0.262059 0.970834 O\n0.970834 0.107647 0.262059 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ba",
"B",
"O"
],
"chemical_system": "B-Ba-O",
"density": 4.9149305965409065,
"density_atomic": 0.06147711700022989,
"volume": 357.85672903167745,
"volume_molar": 9.79574360973609,
"formula_full": "Ba6 B4 O12",
"formula_reduced": "Ba3(BO3)2",
"formula_anonymous": "A2B3C6",
"energy_above_hull": 2.224303097878788,
"spacegroup": 167
}
]
}