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{
"id": "jvasp-99237",
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"structure_string": "Ca2 Al4 Si4 H8 O20\n1.0\n2.930471 4.442067 0.000000\n-2.930471 4.442067 0.000000\n0.000000 0.000000 13.231289\nCa Al Si H O\n2 4 4 8 20\ndirect\n0.335752 0.335752 0.250000 Ca\n0.664249 0.664249 0.750000 Ca\n0.000000 0.500000 0.500000 Al\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.983050 0.983050 0.367198 Si\n0.016951 0.016951 0.632802 Si\n0.983050 0.983050 0.132802 Si\n0.016951 0.016951 0.867198 Si\n0.466739 0.466739 0.934650 H\n0.533262 0.533262 0.065350 H\n0.466739 0.466739 0.565350 H\n0.533262 0.533262 0.434650 H\n0.335849 0.335849 0.812847 H\n0.664152 0.664152 0.187154 H\n0.335849 0.335849 0.687154 H\n0.664152 0.664152 0.312847 H\n0.358047 0.358047 0.947399 O\n0.641954 0.641954 0.052601 O\n0.358047 0.358047 0.552601 O\n0.641954 0.641954 0.447399 O\n0.860155 0.860155 0.935746 O\n0.139845 0.139845 0.064254 O\n0.860155 0.860155 0.564254 O\n0.139845 0.139845 0.435746 O\n0.651583 0.112255 0.115728 O\n0.052212 0.052212 0.250000 O\n0.651583 0.112255 0.384272 O\n0.887746 0.348418 0.615728 O\n0.348418 0.887746 0.884272 O\n0.112255 0.651583 0.115728 O\n0.348418 0.887746 0.615728 O\n0.112255 0.651583 0.384272 O\n0.947788 0.947788 0.750000 O\n0.604165 0.604165 0.250000 O\n0.887746 0.348418 0.884272 O\n0.395836 0.395836 0.750000 O\n",
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"formula_full": "Ca2 Al4 Si4 H8 O20",
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{
"id": "jvasp-88338",
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"updated_at": "2022-09-04T14:35:42.196536Z",
"structure_string": "P4 H32 C8 N4 O16\n1.0\n-5.287343 5.287343 5.063998\n5.287343 -5.287343 5.063998\n5.287343 5.287343 -5.063998\nP H C N O\n4 32 8 4 16\ndirect\n0.946682 0.311270 0.745488 P\n0.565782 0.201194 0.254511 P\n0.798806 0.053318 0.364588 P\n0.688730 0.434218 0.635411 P\n0.760981 0.642234 0.159701 H\n0.482533 0.601281 0.840299 H\n0.486117 0.502861 0.304267 H\n0.198594 0.181849 0.695733 H\n0.818151 0.513883 0.016745 H\n0.497139 0.801405 0.983255 H\n0.130791 0.035702 0.879276 H\n0.398718 0.239019 0.881252 H\n0.964298 0.843575 0.095089 H\n0.089716 0.415632 0.170617 H\n0.245016 0.919098 0.829383 H\n0.080902 0.910284 0.325917 H\n0.584368 0.754984 0.674083 H\n0.156425 0.251514 0.120723 H\n0.357766 0.517467 0.118747 H\n0.748486 0.869209 0.904911 H\n0.251777 0.768370 0.265787 H\n0.548101 0.793941 0.394190 H\n0.399750 0.153910 0.605809 H\n0.846089 0.451899 0.245840 H\n0.206059 0.600249 0.754160 H\n0.316819 0.361038 0.446921 H\n0.502583 0.985989 0.734212 H\n0.130103 0.683181 0.044220 H\n0.914117 0.869897 0.553078 H\n0.086198 0.267119 0.348318 H\n0.918800 0.737880 0.651681 H\n0.262120 0.913802 0.180919 H\n0.732881 0.081200 0.819080 H\n0.231630 0.497417 0.483406 H\n0.014011 0.748223 0.516593 H\n0.638961 0.085883 0.955780 H\n0.612742 0.832384 0.810852 C\n0.021532 0.801889 0.189147 C\n0.198111 0.387258 0.219642 C\n0.167616 0.978468 0.780358 C\n0.873421 0.623790 0.152535 C\n0.279114 0.126579 0.750368 C\n0.376211 0.528745 0.249631 C\n0.471255 0.720885 0.847465 C\n0.210754 0.380046 0.385837 N\n0.994211 0.824917 0.614162 N\n0.175083 0.789246 0.169294 N\n0.619953 0.005789 0.830706 N\n0.336474 0.053450 0.628487 O\n0.424963 0.707988 0.371513 O\n0.827961 0.632686 0.757237 O\n0.875448 0.070722 0.242762 O\n0.367314 0.124552 0.195274 O\n0.929278 0.172039 0.804725 O\n0.495868 0.356723 0.602636 O\n0.755561 0.308755 0.696640 O\n0.643277 0.245914 0.139145 O\n0.106768 0.504131 0.860854 O\n0.612114 0.058921 0.303359 O\n0.691245 0.387886 0.446806 O\n0.941079 0.244439 0.553193 O\n0.946550 0.575037 0.283023 O\n0.754087 0.893232 0.397363 O\n0.292012 0.663525 0.716976 O\n",
"nsites": 64,
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"formula_full": "P4 H32 C8 N4 O16",
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{
"id": "jvasp-28959",
"created_at": "2022-09-04T14:35:42.660132Z",
"updated_at": "2022-09-04T14:35:42.660158Z",
"structure_string": "Te4 Mo2 W2 Se2 S2\n1.0\n3.404395 -0.000140 0.000163\n-1.702318 2.948570 0.001017\n0.001682 0.013335 35.143388\nTe Mo W Se S\n4 2 2 2 2\ndirect\n0.333174 0.666392 0.728524 Te\n0.666769 0.333365 0.413563 Te\n0.666413 0.332613 0.520327 Te\n0.333804 0.667627 0.621293 Te\n0.333202 0.666270 0.466975 Mo\n0.666567 0.333041 0.270455 Mo\n0.333310 0.666916 0.090581 W\n0.666917 0.333759 0.674970 W\n0.333009 0.665973 0.317367 Se\n0.333436 0.666791 0.223552 Se\n0.666958 0.334139 0.047671 S\n0.666448 0.333121 0.133471 S\n",
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"density_atomic": 0.03401704665804328,
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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",
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{
"id": "jvasp-48198",
"created_at": "2022-09-04T14:35:43.716772Z",
"updated_at": "2022-09-04T14:35:43.716789Z",
"structure_string": "Li4 Mn1 Sb2 W1 O12\n1.0\n-5.071118 0.001100 0.000752\n0.001141 -5.403141 -0.039549\n0.007487 0.582313 7.391134\nLi Mn Sb W O\n4 1 2 1 12\ndirect\n0.996971 0.444290 0.300323 Li\n0.499500 0.910546 0.772043 Li\n0.002088 0.565273 0.707722 Li\n0.498904 0.896710 0.309095 Li\n0.501485 0.492204 0.499035 Mn\n0.003460 0.006377 0.506325 Sb\n0.499828 0.486273 -0.001085 Sb\n-0.000801 -0.001514 0.006860 W\n0.683154 0.166922 0.929207 O\n0.816777 0.328896 0.554535 O\n0.166905 0.314434 0.066728 O\n0.630226 0.516663 0.251711 O\n0.372765 0.516528 0.746518 O\n0.132689 -0.002006 0.760455 O\n0.199714 0.691787 0.435534 O\n0.311161 0.820648 0.062049 O\n0.866435 0.005479 0.245129 O\n0.315342 0.197995 0.427195 O\n0.817075 0.690250 0.931724 O\n0.686323 0.809849 0.560083 O\n",
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{
"id": "jvasp-63577",
"created_at": "2022-09-04T14:36:01.442184Z",
"updated_at": "2022-09-04T14:36:01.442209Z",
"structure_string": "K1 Ni1 Au3 C6 N6\n1.0\n3.344242 -5.792398 -0.000000\n3.344242 5.792398 -0.000000\n0.000000 0.000000 7.791956\nK Ni Au C N\n1 1 3 6 6\ndirect\n0.333333 0.666667 0.500000 K\n0.000000 0.000000 0.500000 Ni\n0.503412 0.006825 0.000000 Au\n0.503412 0.496588 0.000000 Au\n0.993174 0.496587 0.000000 Au\n0.661945 0.654679 0.215472 C\n0.992734 0.338054 0.215472 C\n0.345321 0.007266 0.215472 C\n0.345321 0.338055 0.784528 C\n0.661945 0.007266 0.784528 C\n0.992734 0.654679 0.784528 C\n-0.003674 0.242228 0.339913 N\n0.757772 0.003673 0.660088 N\n0.245902 0.242228 0.660088 N\n-0.003674 0.754098 0.660088 N\n0.245902 0.003674 0.339913 N\n0.757771 0.754098 0.339913 N\n",
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{
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"created_at": "2022-09-04T14:35:42.984816Z",
"updated_at": "2022-09-04T14:35:42.984840Z",
"structure_string": "K1 Ni1 Au3 C6 N6\n1.0\n6.687148 0.000000 -0.000000\n-3.343574 5.791240 0.000000\n0.000000 0.000000 7.792918\nK Ni Au C N\n1 1 3 6 6\ndirect\n0.666667 0.333333 0.500000 K\n0.000000 0.000000 0.500000 Ni\n0.496594 0.503406 0.000000 Au\n0.006813 0.503406 0.000000 Au\n0.496595 0.993188 0.000000 Au\n0.338048 0.992730 0.784541 C\n0.007270 0.345317 0.784541 C\n0.007270 0.661952 0.215460 C\n0.338048 0.345317 0.215460 C\n0.654684 0.661952 0.784541 C\n0.654684 0.992730 0.215460 C\n0.242245 0.245936 0.339916 N\n0.754065 0.757756 0.660085 N\n0.242245 0.996308 0.660085 N\n0.754065 0.996308 0.339916 N\n0.003692 0.757756 0.339916 N\n0.003692 0.245936 0.660085 N\n",
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{
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"created_at": "2022-09-04T14:35:49.744635Z",
"updated_at": "2022-09-04T14:35:49.744661Z",
"structure_string": "Rb1 Be2 B1 O3 F2\n1.0\n0.000000 -4.474434 0.000000\n-3.612381 2.237216 1.401757\n0.047379 0.000000 -7.019153\nRb Be B O F\n1 2 1 3 2\ndirect\n0.004943 0.000000 0.000000 Rb\n0.200345 0.390915 0.586387 Be\n0.809430 0.609085 0.413612 Be\n0.504894 -0.000000 0.500000 B\n0.813056 -0.000000 0.500000 O\n0.196716 0.691817 0.499984 O\n0.504898 0.308182 0.500015 O\n0.730449 0.451187 0.176837 F\n0.279262 0.548813 0.823162 F\n",
"nsites": 9,
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"formula_full": "Rb1 Be2 B1 O3 F2",
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{
"id": "jvasp-85686",
"created_at": "2022-09-04T14:36:02.609312Z",
"updated_at": "2022-09-04T14:36:02.609326Z",
"structure_string": "Na2 Zn1 H4 Se2 O10\n1.0\n5.718319 -0.007489 -1.803163\n-2.683877 6.545901 -1.110686\n-0.083518 0.000340 5.584505\nNa Zn H Se O\n2 1 4 2 10\ndirect\n0.723696 0.247627 0.346428 Na\n0.276303 0.752372 0.653573 Na\n0.000000 0.000000 0.000000 Zn\n0.871276 0.607841 0.853496 H\n0.128723 0.392159 0.146505 H\n0.154422 0.701474 0.078377 H\n0.845577 0.298526 0.921624 H\n0.661036 0.758760 0.324090 Se\n0.338963 0.241240 0.675911 Se\n0.641580 0.371568 0.716348 O\n0.358419 0.628432 0.283653 O\n0.175180 0.389574 0.655124 O\n0.824819 0.610425 0.344877 O\n0.652523 0.862777 0.070823 O\n0.773256 0.954916 0.594958 O\n0.347476 0.137223 0.929177 O\n0.037084 0.727898 0.925720 O\n0.226743 0.045083 0.405042 O\n0.962915 0.272102 0.074280 O\n",
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{
"id": "jvasp-98619",
"created_at": "2022-09-04T14:35:51.689086Z",
"updated_at": "2022-09-04T14:35:51.689110Z",
"structure_string": "Sb4 Ru2 C12 O12 F24\n1.0\n8.058036 -0.000000 -0.000000\n-0.000000 8.058036 0.000000\n-0.000000 -0.000000 12.135168\nSb Ru C O F\n4 2 12 12 24\ndirect\n0.000000 0.500000 0.250000 Sb\n0.000000 0.500000 0.750000 Sb\n0.500000 0.000000 0.750000 Sb\n0.500000 0.000000 0.250000 Sb\n0.000000 0.000000 0.000000 Ru\n0.500000 0.500000 0.500000 Ru\n0.785784 0.869256 0.000000 C\n0.285784 0.630744 0.500000 C\n0.714216 0.369256 0.500000 C\n0.630744 0.714216 0.500000 C\n0.869256 0.214216 0.000000 C\n0.130744 0.785784 0.000000 C\n0.000000 0.000000 0.833919 C\n0.500000 0.500000 0.333919 C\n0.500000 0.500000 0.666081 C\n0.000000 0.000000 0.166081 C\n0.369256 0.285784 0.500000 C\n0.214216 0.130744 0.000000 C\n0.500000 0.500000 0.759600 O\n0.703522 0.834640 0.500000 O\n0.000000 0.000000 0.740400 O\n0.000000 0.000000 0.259600 O\n0.500000 0.500000 0.240400 O\n0.296479 0.165360 0.500000 O\n0.165360 0.703522 0.500000 O\n0.834640 0.296479 0.500000 O\n0.203521 0.665361 0.000000 O\n0.796479 0.334640 0.000000 O\n0.334640 0.203521 0.000000 O\n0.665361 0.796479 0.000000 O\n0.888177 0.624101 0.863133 F\n0.667908 0.832093 0.250000 F\n0.332093 0.167908 0.250000 F\n0.611824 0.124101 0.636867 F\n0.388177 0.875900 0.636867 F\n0.624101 0.111824 0.863133 F\n0.124101 0.388177 0.636867 F\n0.875900 0.611824 0.636867 F\n0.111824 0.375900 0.863133 F\n0.888177 0.624101 0.136867 F\n0.832093 0.332093 0.250000 F\n0.611824 0.124101 0.363133 F\n0.375900 0.888177 0.136867 F\n0.875900 0.611824 0.363133 F\n0.124101 0.388177 0.363133 F\n0.111824 0.375900 0.136867 F\n0.624101 0.111824 0.136867 F\n0.667908 0.832093 0.750000 F\n0.167908 0.667908 0.750000 F\n0.388177 0.875900 0.363133 F\n0.167908 0.667908 0.250000 F\n0.332093 0.167908 0.750000 F\n0.375900 0.888177 0.863133 F\n0.832093 0.332093 0.750000 F\n",
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"formula_full": "Sb4 Ru2 C12 O12 F24",
"formula_reduced": "Sb2RuC6(OF2)6",
"formula_anonymous": "AB2C6D6E12",
"energy_above_hull": 2.627375447777778,
"spacegroup": 128
},
{
"id": "jvasp-29181",
"created_at": "2022-09-04T14:35:43.214295Z",
"updated_at": "2022-09-04T14:35:43.214325Z",
"structure_string": "Te4 Mo1 W3 Se2 S2\n1.0\n3.418333 0.000000 0.000000\n-1.709167 2.960378 -0.000226\n0.000000 -0.003085 40.219834\nTe Mo W Se S\n4 1 3 2 2\ndirect\n0.333425 0.666854 0.705971 Te\n0.666595 0.333192 0.421006 Te\n0.666635 0.333271 0.514531 Te\n0.333363 0.666731 0.612852 Te\n0.333326 0.666654 0.093915 Mo\n0.333265 0.666533 0.467812 W\n0.666661 0.333322 0.281621 W\n0.666734 0.333469 0.659692 W\n0.666649 0.333300 0.053387 Se\n0.666697 0.333395 0.134643 Se\n0.333340 0.666684 0.319028 S\n0.333302 0.666606 0.244288 S\n",
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"nelements": 5,
"elements": [
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],
"chemical_system": "Mo-S-Se-Te-W",
"density": 5.629865926754004,
"density_atomic": 0.029483527258348942,
"volume": 407.0069328832398,
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"formula_full": "Te4 Mo1 W3 Se2 S2",
"formula_reduced": "Te4MoW3(SeS)2",
"formula_anonymous": "AB2C2D3E4",
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"spacegroup": 156
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{
"id": "jvasp-43994",
"created_at": "2022-09-04T14:36:02.762582Z",
"updated_at": "2022-09-04T14:36:02.762603Z",
"structure_string": "Li1 V1 P4 H4 O14\n1.0\n5.304672 0.143520 -0.015167\n2.611446 6.508044 -0.347920\n1.192485 0.346923 7.517687\nLi V P H O\n1 1 4 4 14\ndirect\n0.000000 0.000000 0.000000 Li\n0.000001 0.500000 0.000000 V\n0.332983 0.238609 0.314183 P\n0.372816 0.651168 0.226890 P\n0.627184 0.348831 0.773110 P\n0.667017 0.761390 0.685817 P\n0.055119 0.811481 0.446140 H\n0.673599 0.940778 0.338206 H\n0.326401 0.059221 0.661794 H\n0.944881 0.188518 0.553860 H\n0.823331 0.308095 0.911650 O\n0.653643 0.652083 0.156706 O\n0.579396 0.568012 0.683294 O\n0.759803 0.186173 0.619247 O\n0.382103 0.943811 0.753224 O\n0.617897 0.056188 0.246776 O\n0.216570 0.208813 0.501775 O\n0.420604 0.431987 0.316706 O\n0.346358 0.347916 0.843294 O\n0.176669 0.691904 0.088350 O\n0.783430 0.791186 0.498225 O\n0.133452 0.279855 0.179768 O\n0.240198 0.813825 0.380753 O\n0.866549 0.720144 0.820232 O\n",
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],
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"formula_reduced": "LiVP4(H2O7)2",
"formula_anonymous": "ABC4D4E14",
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}