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{
"count": 55712,
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"results": [
{
"id": "jvasp-97561",
"created_at": "2022-09-04T14:36:13.817944Z",
"updated_at": "2022-09-04T14:36:13.817958Z",
"structure_string": "Li4 Cu4 H16 Cl12 O8\n1.0\n5.722791 0.000000 -2.008608\n0.000000 10.953306 0.000000\n-0.064430 0.000000 9.126198\nLi Cu H Cl O\n4 4 16 12 8\ndirect\n0.440461 0.472015 0.839031 Li\n0.559539 0.972015 0.660969 Li\n0.559539 0.527985 0.160969 Li\n0.440461 0.027985 0.339031 Li\n0.831935 0.490853 0.617239 Cu\n0.168065 0.990853 0.882761 Cu\n0.168065 0.509147 0.382761 Cu\n0.831935 0.009147 0.117239 Cu\n0.820626 0.393583 0.062964 H\n0.179374 0.893583 0.437036 H\n0.820626 0.106418 0.562964 H\n0.606797 0.311370 0.057232 H\n0.393203 0.811370 0.442768 H\n0.393203 0.688630 0.942768 H\n0.606797 0.188630 0.557232 H\n0.179374 0.606418 0.937036 H\n0.835928 0.711597 0.236076 H\n0.835928 0.788403 0.736076 H\n0.164072 0.288403 0.763924 H\n0.114506 0.146055 0.402315 H\n0.885494 0.646056 0.097685 H\n0.885494 0.853945 0.597685 H\n0.114506 0.353945 0.902315 H\n0.164072 0.211597 0.263924 H\n0.884799 0.379010 0.414757 Cl\n0.115201 0.879010 0.085243 Cl\n0.115201 0.620990 0.585243 Cl\n0.884799 0.120990 0.914757 Cl\n0.201642 0.392903 0.177982 Cl\n0.798358 0.892903 0.322018 Cl\n0.798358 0.607097 0.822018 Cl\n0.532376 0.132705 0.122851 Cl\n0.467624 0.632705 0.377149 Cl\n0.467624 0.867295 0.877149 Cl\n0.532376 0.367295 0.622851 Cl\n0.201642 0.107097 0.677982 Cl\n0.351448 0.894908 0.465614 O\n0.154659 0.369751 0.808574 O\n0.845341 0.869751 0.691426 O\n0.845341 0.630250 0.191426 O\n0.154659 0.130250 0.308574 O\n0.648552 0.105092 0.534386 O\n0.351448 0.605092 0.965614 O\n0.648552 0.394908 0.034386 O\n",
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"Cl",
"O"
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"formula_full": "Li4 Cu4 H16 Cl12 O8",
"formula_reduced": "LiCuH4Cl3O2",
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{
"id": "jvasp-61405",
"created_at": "2022-09-04T14:36:13.218424Z",
"updated_at": "2022-09-04T14:36:13.218449Z",
"structure_string": "Ca4 Al8 Cl32\n1.0\n-5.667272 5.667272 9.674580\n5.667272 -5.667272 9.674580\n5.667272 5.667272 -9.674580\nCa Al Cl\n4 8 32\ndirect\n0.375000 0.625000 0.250000 Ca\n0.875000 0.125000 0.250000 Ca\n0.125000 0.875000 0.750000 Ca\n0.625000 0.375000 0.750000 Ca\n0.250000 0.774509 0.024509 Al\n0.750000 0.725491 0.475491 Al\n0.225491 0.250000 0.975491 Al\n0.774509 0.750000 0.024509 Al\n0.750000 0.225491 0.975491 Al\n0.250000 0.274509 0.524509 Al\n0.274509 0.750000 0.524509 Al\n0.725491 0.250000 0.475491 Al\n0.131515 0.099031 0.714416 Cl\n0.368485 0.582902 0.467516 Cl\n0.400969 0.368485 0.785583 Cl\n0.582901 0.115386 0.714416 Cl\n0.384614 0.917098 0.785583 Cl\n0.099031 0.384614 0.467516 Cl\n0.615385 0.082902 0.214416 Cl\n0.884614 0.599031 0.967516 Cl\n0.631515 0.417098 0.532484 Cl\n0.599031 0.631515 0.214416 Cl\n0.417098 0.884614 0.285584 Cl\n0.115386 0.400969 0.032484 Cl\n0.868485 0.900969 0.285584 Cl\n0.917098 0.131515 0.032484 Cl\n0.309301 0.751620 0.882495 Cl\n0.748380 0.190699 0.617505 Cl\n0.751620 0.869125 0.942318 Cl\n0.926806 0.309301 0.557681 Cl\n0.190699 0.573194 0.942318 Cl\n0.630875 0.748380 0.557681 Cl\n0.900969 0.615386 0.532484 Cl\n0.573194 0.630875 0.882495 Cl\n0.690699 0.248380 0.117505 Cl\n0.130875 0.073194 0.382495 Cl\n0.248380 0.130875 0.057681 Cl\n0.073194 0.690699 0.442319 Cl\n0.809301 0.426806 0.057681 Cl\n0.369125 0.251620 0.442319 Cl\n0.251620 0.809301 0.382495 Cl\n0.426806 0.369125 0.117505 Cl\n0.869125 0.926806 0.617505 Cl\n0.082902 0.868485 0.967516 Cl\n",
"nsites": 44,
"nelements": 3,
"elements": [
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"Al",
"Cl"
],
"chemical_system": "Al-Ca-Cl",
"density": 2.018253389514176,
"density_atomic": 0.03540074900449885,
"volume": 1242.9115551879518,
"volume_molar": 17.011337130846258,
"formula_full": "Ca4 Al8 Cl32",
"formula_reduced": "Ca(AlCl4)2",
"formula_anonymous": "AB2C8",
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"spacegroup": 142
},
{
"id": "jvasp-99314",
"created_at": "2022-09-04T14:36:32.280374Z",
"updated_at": "2022-09-04T14:36:32.280405Z",
"structure_string": "Ca4 Cu4 P8 O28\n1.0\n5.249704 0.000000 -0.115806\n0.000000 8.063472 0.000000\n0.016553 0.000000 12.304961\nCa Cu P O\n4 4 8 28\ndirect\n0.786985 0.179746 0.777623 Ca\n0.713013 0.679746 0.722376 Ca\n0.286986 0.320254 0.277623 Ca\n0.213013 0.820254 0.222376 Ca\n0.796424 0.139439 0.110661 Cu\n0.703575 0.639439 0.389338 Cu\n0.203575 0.860561 0.889338 Cu\n0.296424 0.360561 0.610661 Cu\n0.756676 0.526584 0.161959 P\n0.743322 0.026585 0.338040 P\n0.243322 0.473415 0.838041 P\n0.312286 0.201012 0.986335 P\n0.187713 0.701011 0.513665 P\n0.687713 0.798988 0.013665 P\n0.812286 0.298988 0.486335 P\n0.256677 0.973415 0.661959 P\n0.348863 0.604351 0.599611 O\n0.431669 0.375255 0.768001 O\n0.068330 0.875255 0.731999 O\n0.568329 0.624745 0.231999 O\n0.931669 0.124745 0.268000 O\n0.151136 0.104351 0.900389 O\n0.718640 0.319682 0.600672 O\n0.154411 0.150229 0.654160 O\n0.781358 0.819682 0.899327 O\n0.281359 0.680318 0.399327 O\n0.218640 0.180318 0.100672 O\n0.599215 0.165854 0.969572 O\n0.900783 0.665854 0.530427 O\n0.400784 0.834146 0.030427 O\n0.099216 0.334146 0.469572 O\n0.968223 0.459509 0.798157 O\n0.651136 0.395649 0.400389 O\n0.531775 0.959509 0.701843 O\n0.468223 0.040490 0.298157 O\n0.262722 0.395439 0.958196 O\n0.237277 0.895439 0.541804 O\n0.737277 0.604560 0.041804 O\n0.762721 0.104560 0.458196 O\n0.654411 0.349771 0.154160 O\n0.845587 0.849771 0.345839 O\n0.345588 0.650229 0.845839 O\n0.031776 0.540490 0.201843 O\n0.848863 0.895649 0.099611 O\n",
"nsites": 44,
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"elements": [
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"Cu",
"P",
"O"
],
"chemical_system": "Ca-Cu-O-P",
"density": 3.5393816838525285,
"density_atomic": 0.08447002998804283,
"volume": 520.894807379948,
"volume_molar": 7.12932238907985,
"formula_full": "Ca4 Cu4 P8 O28",
"formula_reduced": "CaCuP2O7",
"formula_anonymous": "ABC2D7",
"energy_above_hull": 2.206174215454545,
"spacegroup": 14
},
{
"id": "jvasp-33069",
"created_at": "2022-09-04T14:37:00.856163Z",
"updated_at": "2022-09-04T14:37:00.856185Z",
"structure_string": "Sb4 H12 O4 F24\n1.0\n-5.045475 5.045475 5.045475\n5.045475 -5.045475 5.045475\n5.045475 5.045475 -5.045475\nSb H O F\n4 12 4 24\ndirect\n0.500000 0.000000 0.003780 Sb\n0.000000 0.003780 0.500000 Sb\n0.003780 0.500000 0.000000 Sb\n0.496220 0.496220 0.496220 Sb\n0.001699 0.973160 0.872234 H\n0.973160 0.872234 0.001699 H\n0.627765 0.600926 0.129464 H\n0.498300 0.370535 0.971462 H\n0.526838 0.528537 0.899073 H\n0.872234 0.001699 0.973160 H\n0.899073 0.526838 0.528537 H\n0.129464 0.627765 0.600926 H\n0.528537 0.899073 0.526838 H\n0.600926 0.129464 0.627765 H\n0.370535 0.971462 0.498300 H\n0.971462 0.498300 0.370535 H\n0.500000 0.000000 0.521430 O\n0.000000 0.521430 0.500000 O\n0.521430 0.500000 0.000000 O\n0.978569 0.978569 0.978569 O\n0.459675 0.161914 0.906198 F\n0.702238 0.040324 0.946522 F\n0.161914 0.906198 0.459675 F\n0.040324 0.946522 0.702238 F\n0.553476 0.593801 0.755715 F\n0.946522 0.702238 0.040324 F\n0.744284 0.338086 0.797761 F\n0.906198 0.459675 0.161914 F\n0.338086 0.797761 0.744284 F\n0.797761 0.744284 0.338086 F\n0.417574 0.250979 0.461893 F\n0.544319 0.833404 0.082426 F\n0.461893 0.417574 0.250979 F\n0.082426 0.544319 0.833404 F\n0.249021 0.666594 0.210912 F\n0.038106 0.289087 0.955679 F\n0.210912 0.249021 0.666594 F\n0.955679 0.038106 0.289087 F\n0.833404 0.082426 0.544319 F\n0.289087 0.955679 0.038106 F\n0.755715 0.553476 0.593801 F\n0.666594 0.210912 0.249021 F\n0.250979 0.461893 0.417574 F\n0.593801 0.755715 0.553476 F\n",
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"elements": [
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"O",
"F"
],
"chemical_system": "F-H-O-Sb",
"density": 3.293801418400856,
"density_atomic": 0.08564194251360233,
"volume": 513.766954702266,
"volume_molar": 7.0317657251217955,
"formula_full": "Sb4 H12 O4 F24",
"formula_reduced": "SbH3OF6",
"formula_anonymous": "ABC3D6",
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"spacegroup": 199
},
{
"id": "jvasp-104030",
"created_at": "2022-09-04T14:37:00.457817Z",
"updated_at": "2022-09-04T14:37:00.457846Z",
"structure_string": "H20 C18 O6\n1.0\n8.569239 0.000000 -0.154383\n0.000000 4.626362 0.000000\n-0.002555 0.000000 9.918665\nH C O\n20 18 6\ndirect\n0.207201 0.108104 0.259653 H\n0.678373 0.641081 0.967550 H\n0.321628 0.141081 0.032451 H\n0.526596 0.395741 0.918193 H\n0.473404 0.895741 0.081808 H\n0.540644 0.741227 0.838429 H\n0.944008 0.399239 0.606296 H\n0.055993 0.899239 0.393705 H\n0.200275 0.237407 0.534280 H\n0.799726 0.737407 0.465721 H\n0.459357 0.241228 0.161572 H\n0.651562 0.360207 0.334929 H\n0.348438 0.860207 0.665072 H\n0.421234 0.503186 0.461787 H\n0.578767 0.003186 0.538213 H\n0.023018 0.334772 0.047514 H\n0.792800 0.608104 0.740348 H\n0.765223 0.160272 0.124835 H\n0.234777 0.660272 0.875165 H\n0.976982 0.834772 0.952487 H\n0.993968 0.739217 0.333015 C\n0.620417 0.327630 0.654887 C\n0.379584 0.827629 0.345114 C\n0.715132 0.435826 0.776397 C\n0.284869 0.935826 0.223604 C\n0.607435 0.561642 0.882241 C\n0.392565 0.061642 0.117760 C\n0.006033 0.239217 0.666986 C\n0.152299 0.144296 0.625523 C\n0.944775 0.127885 0.785867 C\n0.236020 0.937345 0.699202 C\n0.763981 0.437345 0.300799 C\n0.172188 0.824410 0.816781 C\n0.827813 0.324410 0.183220 C\n0.027610 0.919624 0.860624 C\n0.972391 0.419624 0.139377 C\n0.055225 0.627885 0.214134 C\n0.847702 0.644296 0.374478 C\n0.196014 0.709711 0.160026 O\n0.475433 0.988944 0.402007 O\n0.524568 0.488944 0.597994 O\n0.352106 0.558206 0.381193 O\n0.647894 0.058206 0.618808 O\n0.803986 0.209711 0.839975 O\n",
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"chemical_system": "C-H-O",
"density": 1.4034884117119062,
"density_atomic": 0.11189729856020278,
"volume": 393.2177145128057,
"volume_molar": 5.381846423003661,
"formula_full": "H20 C18 O6",
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"formula_anonymous": "A3B9C10",
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"spacegroup": 4
},
{
"id": "jvasp-101895",
"created_at": "2022-09-04T14:36:59.846282Z",
"updated_at": "2022-09-04T14:36:59.846311Z",
"structure_string": "Ca2 H20 C14 O8\n1.0\n4.252396 0.028267 -0.008549\n-0.055122 7.534757 -1.391907\n0.020488 0.117712 11.221208\nCa H C O\n2 20 14 8\ndirect\n0.008189 0.516459 0.810391 Ca\n0.008189 0.016459 0.810391 Ca\n0.153349 0.128624 0.396902 H\n0.171616 0.857578 0.453114 H\n0.171616 0.357578 0.453114 H\n0.698346 0.817709 0.547371 H\n0.698346 0.317709 0.547372 H\n0.687043 0.090374 0.492737 H\n0.687042 0.590374 0.492736 H\n0.667288 0.652203 0.284947 H\n0.667287 0.152204 0.284947 H\n0.153350 0.628625 0.396902 H\n0.666270 0.381300 0.335983 H\n0.666271 0.881300 0.335982 H\n0.699007 0.715784 0.073465 H\n0.686293 0.943034 0.128260 H\n0.686291 0.443033 0.128260 H\n0.699005 0.215784 0.073465 H\n0.152456 0.903363 0.223660 H\n0.172577 0.174477 0.167461 H\n0.172578 0.674478 0.167461 H\n0.152454 0.403362 0.223660 H\n0.535876 0.827510 0.097682 C\n0.535874 0.327509 0.097682 C\n0.317579 0.792371 0.199169 C\n0.317577 0.292370 0.199169 C\n0.509160 0.766507 0.310407 C\n0.509159 0.266507 0.310407 C\n0.317565 0.740099 0.421511 C\n0.535925 0.705582 0.523154 C\n0.535926 0.205582 0.523154 C\n0.385530 0.853036 0.979635 C\n0.385529 0.353036 0.979635 C\n0.385529 0.679973 0.641170 C\n0.385529 0.179973 0.641171 C\n0.317564 0.240099 0.421511 C\n0.523303 0.082740 0.706643 O\n0.121851 0.254133 0.673794 O\n0.121851 0.754133 0.673794 O\n0.523358 0.450303 0.914184 O\n0.523359 0.950302 0.914184 O\n0.121817 0.278818 0.946977 O\n0.121817 0.778818 0.946977 O\n0.523304 0.582739 0.706643 O\n",
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"density": 1.8274400536354976,
"density_atomic": 0.12213708790635366,
"volume": 360.250934046636,
"volume_molar": 4.930640531250724,
"formula_full": "Ca2 H20 C14 O8",
"formula_reduced": "CaH10C7O4",
"formula_anonymous": "AB4C7D10",
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"spacegroup": 3
},
{
"id": "jvasp-97440",
"created_at": "2022-09-04T14:35:52.992518Z",
"updated_at": "2022-09-04T14:35:52.992535Z",
"structure_string": "Nd14 S12 Cl18\n1.0\n6.690905 0.000000 0.000000\n0.000000 6.925199 -0.921156\n0.000000 -0.072538 24.406993\nNd S Cl\n14 12 18\ndirect\n0.287028 0.250000 -0.000000 Nd\n0.696062 0.378682 0.143395 Nd\n0.718626 0.507885 0.422895 Nd\n0.303938 0.878682 0.143395 Nd\n0.281375 0.007885 0.422895 Nd\n0.304129 0.137552 0.715234 Nd\n0.695872 0.637552 0.715234 Nd\n0.695872 0.862448 0.284766 Nd\n0.304129 0.362448 0.284766 Nd\n0.303938 0.621318 0.856605 Nd\n0.712973 0.750000 -0.000000 Nd\n0.281375 0.492114 0.577105 Nd\n0.696062 0.121318 0.856605 Nd\n0.718626 0.992114 0.577105 Nd\n0.444225 0.687784 0.360837 S\n0.556465 0.118775 0.217415 S\n0.555776 0.312216 0.639163 S\n0.443535 0.881225 0.782585 S\n0.444225 0.812216 0.639163 S\n0.461709 0.924650 0.928443 S\n0.461709 0.575349 0.071556 S\n0.538292 0.424650 0.928443 S\n0.443535 0.618775 0.217415 S\n0.538292 0.075349 0.071557 S\n0.556465 0.381225 0.782585 S\n0.555776 0.187784 0.360837 S\n0.066754 0.231484 0.189359 Cl\n0.043162 0.941932 0.059923 Cl\n0.082393 0.033090 0.320302 Cl\n0.885419 0.886106 0.443839 Cl\n0.556257 0.250000 0.500000 Cl\n0.082393 0.466910 0.679698 Cl\n0.114582 0.113894 0.556161 Cl\n0.956839 0.441932 0.059923 Cl\n0.043162 0.558068 0.940077 Cl\n0.443744 0.750000 0.500000 Cl\n0.917607 0.533090 0.320302 Cl\n0.917607 0.966910 0.679698 Cl\n0.114582 0.386106 0.443839 Cl\n0.933247 0.731484 0.189359 Cl\n0.066754 0.268516 0.810641 Cl\n0.956839 0.058068 0.940077 Cl\n0.885419 0.613894 0.556161 Cl\n0.933247 0.768516 0.810641 Cl\n",
"nsites": 44,
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"elements": [
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],
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"volume": 1130.4716544614785,
"volume_molar": 15.472407791720693,
"formula_full": "Nd14 S12 Cl18",
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"formula_anonymous": "A6B7C9",
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},
{
"id": "jvasp-98110",
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