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{
"id": "jvasp-48932",
"created_at": "2022-09-04T14:35:52.588779Z",
"updated_at": "2022-09-04T14:35:52.588809Z",
"structure_string": "Li3 V1 Cr1 P4 O14\n1.0\n4.942688 -0.007049 0.022689\n-2.258042 6.635253 -0.010769\n-0.021402 -0.078883 8.180230\nLi V Cr P O\n3 1 1 4 14\ndirect\n0.829131 0.341626 0.137896 Li\n0.284692 0.092379 0.335758 Li\n0.167264 0.661842 0.648065 Li\n0.793840 0.277505 0.506680 V\n0.216066 0.727485 0.995185 Cr\n0.596348 0.477959 0.823477 P\n0.797105 0.913662 0.206607 P\n0.210744 0.082384 0.717254 P\n0.394673 0.522671 0.316375 P\n0.196828 0.497371 0.462993 O\n0.234780 0.512102 0.154853 O\n0.381753 0.593897 0.822596 O\n0.613603 0.912981 0.059327 O\n0.621678 0.745639 0.336620 O\n0.417798 0.241374 0.845943 O\n0.799113 0.525551 0.970498 O\n0.562530 0.371183 0.313060 O\n0.753526 0.499619 0.660156 O\n0.139444 0.879961 0.803198 O\n0.876632 0.113389 0.304280 O\n0.952288 0.147123 0.685081 O\n0.383126 0.080125 0.559295 O\n0.082668 0.877266 0.173699 O\n",
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{
"id": "jvasp-87190",
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"structure_string": "Tl4 Fe4 C12 N4 O16\n1.0\n8.785761 -0.000000 -0.000000\n0.000000 8.785761 -0.000000\n-0.000000 -0.000000 8.785761\nTl Fe C N O\n4 4 12 4 16\ndirect\n0.061292 0.061292 0.061292 Tl\n0.561292 0.438707 0.938707 Tl\n0.938707 0.561292 0.438707 Tl\n0.438707 0.938707 0.561292 Tl\n0.556322 0.556322 0.556322 Fe\n0.943678 0.443678 0.056322 Fe\n0.056322 0.943678 0.443678 Fe\n0.443678 0.056322 0.943678 Fe\n0.643423 0.059184 0.908185 C\n0.356577 0.559184 0.591815 C\n0.059184 0.908185 0.643423 C\n0.143423 0.440816 0.091815 C\n0.559184 0.591815 0.356577 C\n0.940815 0.408185 0.856576 C\n0.440816 0.091815 0.143423 C\n0.856576 0.940815 0.408185 C\n0.091815 0.143423 0.440816 C\n0.591815 0.356577 0.559184 C\n0.908185 0.643423 0.059184 C\n0.408185 0.856576 0.940815 C\n0.665513 0.665513 0.665513 N\n0.834487 0.334487 0.165513 N\n0.165513 0.834487 0.334487 N\n0.334487 0.165513 0.834487 N\n0.568278 0.618598 0.226618 O\n0.273382 0.431722 0.118598 O\n0.226618 0.568278 0.618598 O\n0.618598 0.226618 0.568278 O\n0.726618 0.931722 0.381402 O\n0.118598 0.273382 0.431722 O\n0.431722 0.118598 0.273382 O\n0.931722 0.381402 0.726618 O\n0.773382 0.068278 0.881402 O\n0.068278 0.881402 0.773382 O\n0.881402 0.773382 0.068278 O\n0.755661 0.255661 0.244339 O\n0.244339 0.755661 0.255661 O\n0.255661 0.244339 0.755661 O\n0.381402 0.726618 0.931722 O\n0.744339 0.744339 0.744339 O\n",
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"volume_molar": 10.21007813992687,
"formula_full": "Tl4 Fe4 C12 N4 O16",
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},
{
"id": "jvasp-95497",
"created_at": "2022-09-04T14:36:01.127151Z",
"updated_at": "2022-09-04T14:36:01.127172Z",
"structure_string": "Na2 Tb2 Mn2 W2 O12\n1.0\n5.307674 0.000000 -0.022787\n0.000000 5.449575 0.000000\n0.015067 0.000000 7.687482\nTb Na Mn W O\n2 2 2 2 12\ndirect\n0.736846 0.780054 0.499155 Tb\n0.263154 0.280054 0.500845 Tb\n0.755675 0.691216 0.998177 Na\n0.244325 0.191215 0.001823 Na\n0.247927 0.722740 0.751731 Mn\n0.752073 0.222740 0.248268 Mn\n0.240510 0.723018 0.231510 W\n0.759490 0.223017 0.768489 W\n0.050411 0.429046 0.780259 O\n0.045376 0.428215 0.218976 O\n0.316561 0.738634 -0.003870 O\n0.545601 0.509659 0.694634 O\n0.683438 0.238634 0.003870 O\n0.537795 0.514795 0.305211 O\n0.949589 0.929047 0.219740 O\n0.462205 0.014794 0.694788 O\n0.841554 0.198228 0.501331 O\n0.954624 0.928215 0.781023 O\n0.454399 0.009659 0.305365 O\n0.158446 0.698228 0.498669 O\n",
"nsites": 20,
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"elements": [
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],
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"formula_full": "Na2 Tb2 Mn2 W2 O12",
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{
"id": "jvasp-28506",
"created_at": "2022-09-04T14:36:04.523975Z",
"updated_at": "2022-09-04T14:36:04.524000Z",
"structure_string": "Te2 Mo1 W2 Se2 S2\n1.0\n3.350600 0.000000 -0.000000\n-1.675299 2.901688 -0.000029\n-0.000000 -0.000282 29.702367\nTe Mo W Se S\n2 1 2 2 2\ndirect\n0.333330 0.666660 0.408286 Te\n0.333302 0.666603 0.280340 Te\n0.666649 0.333298 0.344346 Mo\n0.333312 0.666625 0.117276 W\n0.333352 0.666703 0.579359 W\n0.666690 0.333380 0.522963 Se\n0.666676 0.333350 0.635658 Se\n0.666653 0.333303 0.066010 S\n0.666642 0.333284 0.168603 S\n",
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"density_atomic": 0.0311657908421945,
"volume": 288.7781685236477,
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"formula_full": "Te2 Mo1 W2 Se2 S2",
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{
"id": "jvasp-91442",
"created_at": "2022-09-04T14:35:52.862410Z",
"updated_at": "2022-09-04T14:35:52.862439Z",
"structure_string": "Rb4 H16 S4 N4 O16\n1.0\n6.080665 -0.000000 0.000000\n0.000000 7.612053 0.000000\n0.000000 0.000000 10.603413\nRb H S N O\n4 16 4 4 16\ndirect\n0.750001 0.822823 0.601463 Rb\n0.250000 0.677177 0.101463 Rb\n0.750001 0.322823 0.898537 Rb\n0.250000 0.177177 0.398537 Rb\n0.250000 0.587718 0.654251 H\n0.750001 0.514756 0.201867 H\n0.113377 0.392724 0.676197 H\n0.613377 0.107276 0.176197 H\n0.250000 0.485244 0.798132 H\n0.750001 0.912282 0.154251 H\n0.113377 0.892724 0.823803 H\n0.750001 0.412282 0.345749 H\n0.613377 0.607276 0.323803 H\n0.886624 0.607276 0.323803 H\n0.886624 0.107276 0.176197 H\n0.250000 0.087718 0.845749 H\n0.250000 0.985244 0.701867 H\n0.386623 0.892724 0.823803 H\n0.750001 0.014756 0.298132 H\n0.386623 0.392724 0.676197 H\n0.750001 0.766709 0.927245 S\n0.250000 0.733291 0.427245 S\n0.750001 0.266709 0.572754 S\n0.250000 0.233291 0.072754 S\n0.250000 0.967261 0.798162 N\n0.750001 0.532738 0.298162 N\n0.750001 0.032739 0.201837 N\n0.250000 0.467261 0.701837 N\n0.450333 0.308530 0.133847 O\n0.750001 0.959443 0.913527 O\n0.250000 0.284045 0.936133 O\n0.049667 0.308530 0.133847 O\n0.750001 0.459443 0.586473 O\n0.750001 0.715954 0.063866 O\n0.549667 0.191470 0.633847 O\n0.450333 0.808529 0.366153 O\n0.250000 0.784045 0.563866 O\n0.549667 0.691470 0.866153 O\n0.950334 0.191470 0.633847 O\n0.250000 0.540557 0.413527 O\n0.950334 0.691470 0.866153 O\n0.750001 0.215955 0.436134 O\n0.250000 0.040557 0.086473 O\n0.049667 0.808529 0.366153 O\n",
"nsites": 44,
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"elements": [
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"formula_full": "Rb4 H16 S4 N4 O16",
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},
{
"id": "jvasp-97846",
"created_at": "2022-09-04T14:36:04.651692Z",
"updated_at": "2022-09-04T14:36:04.651734Z",
"structure_string": "Ca2 Cr4 Cu6 Sb4 O24\n1.0\n7.505579 -0.000000 -0.000000\n0.000000 7.505579 -0.000000\n0.000000 -0.000000 7.505579\nCa Cr Cu Sb O\n2 4 6 4 24\ndirect\n0.250000 0.250000 0.250000 Ca\n0.750000 0.750000 0.750000 Ca\n0.000000 0.500000 0.000000 Cr\n0.500000 0.000000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.500000 0.500000 0.500000 Cr\n0.750000 0.250000 0.750000 Cu\n0.750000 0.250000 0.250000 Cu\n0.250000 0.750000 0.250000 Cu\n0.750000 0.750000 0.250000 Cu\n0.250000 0.750000 0.750000 Cu\n0.250000 0.250000 0.750000 Cu\n0.500000 0.500000 0.000000 Sb\n0.000000 0.500000 0.500000 Sb\n0.000000 0.000000 0.000000 Sb\n0.500000 0.000000 0.500000 Sb\n0.948394 0.253278 0.073044 O\n0.948394 0.246722 0.426956 O\n0.073044 0.551606 0.246722 O\n0.551606 0.246722 0.073044 O\n0.753278 0.926956 0.448394 O\n0.551606 0.253278 0.426956 O\n0.753278 0.573044 0.051606 O\n0.746722 0.926956 0.051606 O\n0.573044 0.051606 0.753278 O\n0.051606 0.746722 0.926956 O\n0.051606 0.753278 0.573044 O\n0.926956 0.448394 0.753278 O\n0.448394 0.753278 0.926956 O\n0.426956 0.551606 0.253278 O\n0.926956 0.051606 0.746722 O\n0.448394 0.746722 0.573044 O\n0.746722 0.573044 0.448394 O\n0.246722 0.073044 0.551606 O\n0.246722 0.426956 0.948394 O\n0.253278 0.073044 0.948394 O\n0.426956 0.948394 0.246722 O\n0.253278 0.426956 0.551606 O\n0.573044 0.448394 0.746722 O\n0.073044 0.948394 0.253278 O\n",
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},
{
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"created_at": "2022-09-04T14:36:04.900819Z",
"updated_at": "2022-09-04T14:36:04.900839Z",
"structure_string": "Dy1 H9 C5 N2 O8\n1.0\n5.329491 3.524659 -1.894219\n-5.329491 3.524659 1.894219\n-0.024666 0.000000 6.533121\nDy H C N O\n1 9 5 2 8\ndirect\n0.998081 0.998081 0.000000 Dy\n0.203316 0.645984 0.398874 H\n0.645983 0.203316 0.601125 H\n0.496724 0.748010 0.525550 H\n0.748010 0.496724 0.474450 H\n0.805092 0.435602 0.892824 H\n0.435602 0.805093 0.107176 H\n0.083944 0.083945 0.500000 H\n0.447984 0.472710 0.821687 H\n0.472710 0.447984 0.178313 H\n0.473757 0.293484 0.298440 C\n0.293484 0.473757 0.701559 C\n0.928322 0.928322 0.500000 C\n0.457314 0.933708 0.955003 C\n0.933708 0.457314 0.044997 C\n0.331999 0.636550 0.528651 N\n0.636550 0.331999 0.471349 N\n0.018690 0.310736 0.130507 O\n0.310735 0.018690 0.869493 O\n0.984760 0.632535 0.122826 O\n0.632535 0.984760 0.877173 O\n0.837732 0.848226 0.668563 O\n0.848226 0.837732 0.331437 O\n0.099253 0.328791 0.732817 O\n0.328790 0.099253 0.267183 O\n",
"nsites": 25,
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"formula_full": "Dy1 H9 C5 N2 O8",
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{
"id": "jvasp-28962",
"created_at": "2022-09-04T14:35:48.176358Z",
"updated_at": "2022-09-04T14:35:48.176368Z",
"structure_string": "Te2 Mo2 W2 Se4 S2\n1.0\n3.352227 0.000000 0.000000\n-1.676114 2.903123 -0.000022\n0.000000 -0.000285 37.902076\nTe Mo W Se S\n2 2 2 4 2\ndirect\n0.333355 0.666711 0.707793 Te\n0.333353 0.666705 0.607177 Te\n0.333314 0.666626 0.469600 Mo\n0.666692 0.333381 0.281758 Mo\n0.333309 0.666616 0.093940 W\n0.666687 0.333373 0.657585 W\n0.333357 0.666714 0.325820 Se\n0.666645 0.333289 0.425619 Se\n0.666647 0.333291 0.513612 Se\n0.333354 0.666707 0.237789 Se\n0.666644 0.333285 0.053848 S\n0.666646 0.333289 0.134206 S\n",
"nsites": 12,
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"elements": [
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],
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"spacegroup": 156
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{
"id": "jvasp-48716",
"created_at": "2022-09-04T14:35:53.042754Z",
"updated_at": "2022-09-04T14:35:53.042774Z",
"structure_string": "Mn2 P2 H4 C2 O12\n1.0\n5.990732 0.000000 -0.010361\n-2.995366 7.488367 0.005180\n-2.069203 0.000000 5.146931\nMn P H C O\n2 2 4 2 12\ndirect\n0.194318 0.388638 0.500000 Mn\n0.805681 0.611363 0.500000 Mn\n0.330296 0.660591 0.000000 P\n0.669704 0.339409 0.000000 P\n0.179182 0.811351 0.180229 H\n0.632167 0.811351 0.819771 H\n0.367832 0.188650 0.180229 H\n0.820818 0.188650 0.819771 H\n0.102520 -0.000000 0.447799 C\n0.897480 -0.000000 0.552201 C\n0.816585 0.216260 -0.009773 O\n0.399674 0.216260 0.009773 O\n0.611226 0.448580 0.749840 O\n0.745973 0.849155 0.590062 O\n0.254027 0.150845 0.409937 O\n0.103181 0.849155 0.409937 O\n0.600326 0.783741 -0.009773 O\n0.183414 0.783741 0.009773 O\n0.162648 0.551420 0.749840 O\n0.837352 0.448580 0.250160 O\n0.388773 0.551420 0.250160 O\n0.896818 0.150845 0.590062 O\n",
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"formula_full": "Mn2 P2 H4 C2 O12",
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{
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"created_at": "2022-09-04T14:36:00.005456Z",
"updated_at": "2022-09-04T14:36:00.005493Z",
"structure_string": "K2 C2 Br2 N4 O8\n1.0\n5.995790 0.083509 -1.465510\n-1.492728 6.129076 -3.152932\n0.007715 0.003278 7.374639\nK C Br N O\n2 2 2 4 8\ndirect\n0.328022 0.278892 0.127350 K\n0.671977 0.721109 0.872650 K\n0.952559 0.243085 0.537849 C\n0.047441 0.756917 0.462152 C\n0.796815 0.203473 0.711292 Br\n0.203184 0.796528 0.288709 Br\n0.822474 0.638335 0.369422 N\n0.177525 0.361666 0.630578 N\n0.834137 0.158926 0.323753 N\n0.165862 0.841075 0.676248 N\n0.272900 0.421441 0.825464 O\n0.714947 0.587805 0.473432 O\n0.727099 0.578560 0.174537 O\n0.371862 0.945516 0.741801 O\n0.628137 0.054485 0.258199 O\n0.285052 0.412196 0.526569 O\n0.924616 0.179103 0.194245 O\n0.075383 0.820898 0.805756 O\n",
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"elements": [
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"formula_full": "K2 C2 Br2 N4 O8",
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{
"id": "jvasp-89320",
"created_at": "2022-09-04T14:36:00.612274Z",
"updated_at": "2022-09-04T14:36:00.612300Z",
"structure_string": "Cd1 Hg1 Se4 C4 N4\n1.0\n4.201857 0.001945 1.150782\n2.104255 8.342248 0.576433\n-0.098552 0.001100 8.621562\nCd Hg Se C N\n1 1 4 4 4\ndirect\n0.750145 0.499890 0.499744 Cd\n-0.000040 -0.000000 0.000049 Hg\n0.466089 0.007490 0.719127 Se\n0.816252 0.718865 0.992819 Se\n0.526563 0.281075 0.007494 Se\n0.190702 0.992791 0.281324 Se\n0.227061 0.184647 0.643139 C\n0.130642 0.643182 0.815338 C\n0.588313 0.356891 0.184632 C\n0.053986 0.815346 0.356867 C\n0.074761 0.300424 0.593333 N\n0.332260 0.593507 0.699353 N\n0.624824 0.406525 0.300415 N\n0.968458 0.699365 0.406357 N\n",
"nsites": 14,
"nelements": 5,
"elements": [
"Cd",
"Hg",
"Se",
"C",
"N"
],
"chemical_system": "C-Cd-Hg-N-Se",
"density": 4.014976447310407,
"density_atomic": 0.046186062326020565,
"volume": 303.1217491800032,
"volume_molar": 13.038870292709955,
"formula_full": "Cd1 Hg1 Se4 C4 N4",
"formula_reduced": "CdHgC4(SeN)4",
"formula_anonymous": "ABC4D4E4",
"energy_above_hull": 4.147023629761905,
"spacegroup": 82
},
{
"id": "jvasp-86791",
"created_at": "2022-09-04T14:35:49.426951Z",
"updated_at": "2022-09-04T14:35:49.426969Z",
"structure_string": "Rb1 Cd1 Ag3 C6 N6\n1.0\n6.873339 0.000000 0.000000\n-3.436670 5.952486 -0.000000\n-0.000000 0.000000 8.486904\nRb Cd Ag C N\n1 1 3 6 6\ndirect\n0.333333 0.666667 0.000000 Rb\n0.000000 0.000000 0.000000 Cd\n0.508212 0.016423 0.500000 Ag\n0.508212 0.491789 0.500000 Ag\n0.983577 0.491789 0.500000 Ag\n0.986589 0.344168 0.291909 C\n0.357579 0.344168 0.708090 C\n0.986589 0.642422 0.708090 C\n0.655832 0.642422 0.291909 C\n0.655832 0.013411 0.708090 C\n0.357579 0.013411 0.291909 C\n0.990499 0.262458 0.172095 N\n0.737542 0.728041 0.172095 N\n0.737542 0.009502 0.827904 N\n0.271960 0.262458 0.827904 N\n0.271960 0.009502 0.172095 N\n0.990499 0.728041 0.827904 N\n",
"nsites": 17,
"nelements": 5,
"elements": [
"Rb",
"Cd",
"Ag",
"C",
"N"
],
"chemical_system": "Ag-C-Cd-N-Rb",
"density": 3.2404045908559693,
"density_atomic": 0.048959106661584685,
"volume": 347.2285578555888,
"volume_molar": 12.300348537047995,
"formula_full": "Rb1 Cd1 Ag3 C6 N6",
"formula_reduced": "RbCdAg3(CN)6",
"formula_anonymous": "ABC3D6E6",
"energy_above_hull": 4.690198295882353,
"spacegroup": 149
}
]
}