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{
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{
"id": "jvasp-98098",
"created_at": "2022-09-04T14:35:59.576861Z",
"updated_at": "2022-09-04T14:35:59.576882Z",
"structure_string": "Ca20 Al12 Ge18\n1.0\n10.525990 0.014833 1.573288\n1.357784 10.438060 1.573288\n0.016863 0.014833 10.642904\nCa Al Ge\n20 12 18\ndirect\n0.207286 0.500000 0.792714 Ca\n0.293708 0.706292 0.000000 Ca\n0.500000 0.207286 0.792714 Ca\n0.706292 0.293708 0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.343646 0.051720 0.343646 Ca\n0.293708 -0.000000 0.706292 Ca\n0.000000 0.000000 0.000000 Ca\n0.500000 0.792714 0.207286 Ca\n0.792714 0.500000 0.207286 Ca\n0.948279 0.656353 0.656354 Ca\n0.656353 0.656353 0.948279 Ca\n-0.000000 0.706292 0.293708 Ca\n0.656353 0.948279 0.656354 Ca\n0.343646 0.343646 0.051721 Ca\n-0.000000 0.293708 0.706292 Ca\n0.207286 0.792714 0.500000 Ca\n0.706292 -0.000000 0.293708 Ca\n0.792714 0.207286 0.500000 Ca\n0.051720 0.343646 0.343646 Ca\n0.030678 0.316248 0.030679 Al\n0.030678 0.030678 0.316248 Al\n0.969321 0.969321 0.683752 Al\n0.500164 0.715110 0.715111 Al\n0.284889 0.499835 0.284889 Al\n0.499835 0.284889 0.284889 Al\n0.316248 0.030678 0.030679 Al\n0.683751 0.969321 0.969322 Al\n0.284889 0.284889 0.499836 Al\n0.715110 0.500164 0.715111 Al\n0.969321 0.683751 0.969322 Al\n0.715110 0.715110 0.500165 Al\n0.795818 0.118753 0.795818 Ge\n0.486190 0.813657 0.486190 Ge\n0.513810 0.186343 0.513810 Ge\n0.109227 0.109227 0.513171 Ge\n0.204182 0.204182 0.881246 Ge\n0.204182 0.881246 0.204182 Ge\n0.890772 0.486829 0.890773 Ge\n0.118753 0.795818 0.795818 Ge\n0.881246 0.204182 0.204182 Ge\n0.513171 0.109227 0.109227 Ge\n0.513810 0.513810 0.186343 Ge\n0.795818 0.795818 0.118754 Ge\n0.109227 0.513171 0.109227 Ge\n0.813657 0.486190 0.486190 Ge\n0.486190 0.486190 0.813657 Ge\n0.890772 0.890772 0.486829 Ge\n0.486829 0.890772 0.890773 Ge\n0.186343 0.513810 0.513810 Ge\n",
"nsites": 50,
"nelements": 3,
"elements": [
"Ca",
"Al",
"Ge"
],
"chemical_system": "Al-Ca-Ge",
"density": 3.456884812196581,
"density_atomic": 0.04278474735017248,
"volume": 1168.6407679534523,
"volume_molar": 14.075438404980371,
"formula_full": "Ca20 Al12 Ge18",
"formula_reduced": "Ca10(Al2Ge3)3",
"formula_anonymous": "A6B9C10",
"energy_above_hull": 0.6377805819999999,
"spacegroup": 166
},
{
"id": "jvasp-98641",
"created_at": "2022-09-04T14:35:49.165629Z",
"updated_at": "2022-09-04T14:35:49.165646Z",
"structure_string": "Ga2 H24 N6 O6 F12\n1.0\n5.857995 0.256518 1.238357\n2.321830 7.100714 0.443519\n0.728323 -0.177731 10.344862\nGa H N O F\n2 24 6 6 12\ndirect\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Ga\n0.054558 0.196734 0.496817 H\n0.326416 0.879053 0.616553 H\n0.673585 0.120947 0.383447 H\n0.056262 0.051433 0.690030 H\n0.943738 0.948566 0.309970 H\n0.322421 0.105281 0.638436 H\n0.677580 0.894719 0.361564 H\n0.968656 0.465671 0.343474 H\n0.031344 0.534329 0.656527 H\n0.336861 0.364660 0.102314 H\n0.663139 0.635339 0.897686 H\n0.945442 0.803266 0.503183 H\n0.787598 0.790057 0.806281 H\n0.379659 0.315945 0.257073 H\n0.620341 0.684055 0.742927 H\n0.739632 0.451358 0.063162 H\n0.260368 0.548641 0.936838 H\n0.439864 0.835006 0.139067 H\n0.560136 0.164994 0.860934 H\n0.587386 0.682389 0.243238 H\n0.412614 0.317610 0.756762 H\n0.761339 0.742656 0.096939 H\n0.212403 0.209943 0.193719 H\n0.238661 0.257343 0.903061 H\n0.774605 0.974362 0.382907 N\n0.255771 0.331525 0.199139 N\n0.225395 0.025638 0.617093 N\n0.597723 0.717210 0.142838 N\n0.402277 0.282790 0.857162 N\n0.744229 0.668475 0.800861 N\n0.415528 0.431498 -0.069519 O\n0.584473 0.568502 0.069519 O\n-0.036631 0.505567 0.752087 O\n0.036631 0.494433 0.247913 O\n0.801306 0.928099 0.514923 O\n0.198694 0.071901 0.485078 O\n0.149305 0.608766 0.512089 F\n0.850695 0.391234 0.487911 F\n0.441477 0.292026 0.600964 F\n0.558524 0.707974 0.399036 F\n0.035420 0.732318 0.994255 F\n0.145469 0.976100 0.154278 F\n0.314642 -0.050004 0.877719 F\n0.685358 0.050004 0.122281 F\n0.854532 0.023900 0.845722 F\n0.561861 0.355204 0.340393 F\n0.964581 0.267682 0.005745 F\n0.438140 0.644796 0.659608 F\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Ga",
"H",
"N",
"O",
"F"
],
"chemical_system": "F-Ga-H-N-O",
"density": 2.2721796807509005,
"density_atomic": 0.1196824120230143,
"volume": 417.77232890648344,
"volume_molar": 5.0317675406157205,
"formula_full": "Ga2 H24 N6 O6 F12",
"formula_reduced": "GaH12N3(OF2)3",
"formula_anonymous": "AB3C3D6E12",
"energy_above_hull": 2.6260529708,
"spacegroup": 2
},
{
"id": "jvasp-104138",
"created_at": "2022-09-04T14:36:32.926348Z",
"updated_at": "2022-09-04T14:36:32.926381Z",
"structure_string": "H20 C28 O2\n1.0\n5.800296 -0.017765 -1.532290\n-3.200717 6.410135 -0.452043\n0.051199 -0.183795 11.939579\nH C O\n20 28 2\ndirect\n0.693264 0.545686 0.766372 H\n0.302667 0.720294 0.165827 H\n0.302660 0.220291 0.665825 H\n0.550933 0.967797 0.912420 H\n0.829186 0.152940 0.786354 H\n0.829186 0.652937 0.286351 H\n0.083123 0.905042 0.039572 H\n0.083118 0.405042 0.539571 H\n0.680765 0.583147 0.931845 H\n0.680760 0.083145 0.431845 H\n0.550937 0.467798 0.412421 H\n0.793773 0.327502 0.185722 H\n0.089144 0.488891 0.912466 H\n0.089137 0.988885 0.412466 H\n0.100473 0.384309 0.039702 H\n0.100469 0.884304 0.539702 H\n0.578266 0.289725 0.020239 H\n0.578265 0.789726 0.520241 H\n0.693273 0.045687 0.266373 H\n0.793766 0.827504 0.685725 H\n0.170967 0.373780 0.291516 C\n0.170961 0.873780 0.791516 C\n0.462412 0.125725 0.541693 C\n0.462417 0.625728 0.041694 C\n0.694954 0.444571 0.694411 C\n0.694961 0.944573 0.194412 C\n0.472429 0.759440 0.136956 C\n0.408355 0.190686 0.945234 C\n0.472422 0.259438 0.636955 C\n0.392802 0.508947 0.385875 C\n0.392799 0.008946 0.885875 C\n0.207572 0.247338 0.910437 C\n0.408355 0.690686 0.445234 C\n0.207571 0.747336 0.410437 C\n0.910465 0.363982 0.566159 C\n0.918214 0.499236 0.660520 C\n0.968525 0.928547 0.757678 C\n0.968530 0.428546 0.257676 C\n0.684957 0.682265 0.006851 C\n0.684952 0.182264 0.506851 C\n0.988623 0.113703 0.815183 C\n0.988625 0.613702 0.315181 C\n0.910471 0.863983 0.066159 C\n0.207791 0.436566 0.976078 C\n0.207786 0.936562 0.476077 C\n0.167421 0.186494 0.225999 C\n0.167414 0.686494 0.725999 C\n0.918222 0.999237 0.160521 C\n0.374524 0.686471 0.725975 O\n0.374532 0.186472 0.225976 O\n",
"nsites": 50,
"nelements": 3,
"elements": [
"H",
"C",
"O"
],
"chemical_system": "C-H-O",
"density": 1.4581886564203395,
"density_atomic": 0.11302940641379838,
"volume": 442.36275838653,
"volume_molar": 5.327941595971108,
"formula_full": "H20 C28 O2",
"formula_reduced": "H10C14O",
"formula_anonymous": "AB10C14",
"energy_above_hull": 5.752404940000001,
"spacegroup": 5
},
{
"id": "jvasp-24258",
"created_at": "2022-09-04T14:37:47.649659Z",
"updated_at": "2022-09-04T14:37:47.649671Z",
"structure_string": "Zn4 Si6 Pb8 S2 O30\n1.0\n0.000000 11.366614 -0.008199\n5.265544 0.000000 0.000000\n0.000000 -3.899575 -12.071694\nZn Si Pb S O\n4 6 8 2 30\ndirect\n0.641320 0.016177 0.612717 Zn\n0.917615 0.995900 0.355543 Zn\n0.082384 0.495901 0.644456 Zn\n0.358679 0.516177 0.387283 Zn\n0.362297 0.441068 0.816547 Si\n0.923043 0.983831 0.624184 Si\n0.076956 0.483831 0.375816 Si\n0.637702 0.941067 0.183453 Si\n0.486553 0.015190 0.346946 Si\n0.513446 0.515189 0.653053 Si\n0.814782 0.488078 0.127928 Pb\n0.849447 0.492581 0.783457 Pb\n0.545775 0.954405 0.884581 Pb\n0.150552 0.992581 0.216543 Pb\n0.454224 0.454406 0.115419 Pb\n0.267467 0.087514 0.565709 Pb\n0.732532 0.587514 0.434290 Pb\n0.185217 0.988078 0.872071 Pb\n0.145510 0.508877 0.031012 S\n0.854489 0.008877 0.968988 S\n0.397061 0.419377 0.547048 O\n0.055514 0.839840 0.687166 O\n0.103712 0.512687 0.907081 O\n0.476676 0.323905 0.334111 O\n0.596555 0.768458 0.070215 O\n0.235542 0.724675 0.069179 O\n0.403444 0.268458 0.929785 O\n0.523323 0.823905 0.665889 O\n0.214894 0.267885 0.069965 O\n0.896287 0.012687 0.092919 O\n0.957298 0.035268 0.922919 O\n0.064433 0.793170 0.356889 O\n0.356605 0.881872 0.350694 O\n0.481069 0.404801 0.765236 O\n0.602938 0.919376 0.452952 O\n0.935566 0.293170 0.643111 O\n0.654965 0.241589 0.164046 O\n0.239572 0.308309 0.727855 O\n0.643394 0.381873 0.649305 O\n0.117641 0.403016 0.507655 O\n0.518930 0.904800 0.234764 O\n0.764457 0.224675 0.930821 O\n0.811435 0.875814 0.670723 O\n0.760427 0.808309 0.272145 O\n0.345034 0.741588 0.835953 O\n0.944486 0.339841 0.312834 O\n0.188564 0.375815 0.329277 O\n0.785105 0.767885 0.930034 O\n0.042701 0.535268 0.077081 O\n0.882358 0.903015 0.492344 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Zn",
"Si",
"Pb",
"S",
"O"
],
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"density": 6.047394290140247,
"density_atomic": 0.0691872778597164,
"volume": 722.6762137018834,
"volume_molar": 8.704115765633166,
"formula_full": "Zn4 Si6 Pb8 S2 O30",
"formula_reduced": "Zn2Si3Pb4SO15",
"formula_anonymous": "AB2C3D4E15",
"energy_above_hull": 2.2334056952,
"spacegroup": 4
},
{
"id": "jvasp-112212",
"created_at": "2022-09-04T14:38:44.407386Z",
"updated_at": "2022-09-04T14:38:44.407418Z",
"structure_string": "H26 C24\n1.0\n5.128674 0.064013 -0.567382\n-1.752537 7.348335 -1.191701\n0.039688 0.021514 10.301145\nH C\n26 24\ndirect\n0.488188 0.666319 0.148410 H\n0.234324 0.474517 0.905455 H\n0.493464 0.669454 0.917132 H\n0.506535 0.330544 0.082869 H\n0.890317 0.648646 0.870141 H\n0.109682 0.351353 0.129860 H\n0.107656 0.750106 0.018593 H\n0.892342 0.249892 0.981407 H\n0.352789 0.981350 0.901150 H\n0.647209 0.018648 0.098850 H\n0.009154 0.982795 0.883284 H\n0.990845 0.017203 0.116717 H\n0.190574 0.991072 0.669403 H\n0.765675 0.525481 0.094545 H\n0.938679 0.791464 0.657065 H\n0.809425 0.008926 0.330598 H\n0.226581 0.884089 0.235615 H\n0.773417 0.115909 0.764386 H\n0.163010 0.925726 0.470985 H\n0.836988 0.074273 0.529015 H\n0.511811 0.333679 0.851590 H\n0.079490 0.491184 0.673222 H\n0.458889 0.181194 0.291281 H\n0.541110 0.818805 0.708720 H\n0.061319 0.208534 0.342936 H\n0.920509 0.508815 0.326778 H\n0.095938 0.723055 0.909814 C\n0.715557 0.434976 0.282354 C\n0.904061 0.276943 0.090186 C\n0.152943 0.899812 0.855579 C\n0.847055 0.100187 0.144421 C\n0.142673 0.861598 0.704569 C\n0.857326 0.138401 0.295431 C\n0.337407 0.742632 0.662495 C\n0.662591 0.257366 0.337506 C\n0.284442 0.565023 0.717646 C\n0.654170 0.293603 0.486057 C\n0.555947 0.327143 0.750235 C\n0.740057 0.180890 0.568195 C\n0.259941 0.819108 0.431805 C\n0.700017 0.201958 0.700768 C\n0.299981 0.798040 0.299233 C\n0.444052 0.672855 0.249765 C\n0.468126 0.442779 0.671166 C\n0.531873 0.557219 0.328834 C\n0.534536 0.434506 0.540651 C\n0.465462 0.565493 0.459350 C\n0.711653 0.397206 0.131053 C\n0.345828 0.706395 0.513943 C\n0.288346 0.602794 0.868947 C\n",
"nsites": 50,
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"elements": [
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],
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"volume": 389.69242533462733,
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"formula_full": "H26 C24",
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"formula_anonymous": "A12B13",
"energy_above_hull": 5.4065868,
"spacegroup": 2
},
{
"id": "jvasp-98445",
"created_at": "2022-09-04T14:35:50.214715Z",
"updated_at": "2022-09-04T14:35:50.214747Z",
"structure_string": "K2 Al4 Ni2 P6 H8 O28\n1.0\n6.207349 5.041633 -2.032304\n-6.207349 5.041633 2.032304\n0.014260 0.000000 8.741808\nK Al Ni P H O\n2 4 2 6 8 28\ndirect\n0.863199 0.863199 0.250000 K\n0.136800 0.136800 0.750000 K\n0.404990 0.747780 0.927710 Al\n0.747780 0.404990 0.572290 Al\n0.595010 0.252220 0.072290 Al\n0.252220 0.595010 0.427710 Al\n0.777658 0.777658 0.750000 Ni\n0.222341 0.222341 0.250000 Ni\n0.498268 0.498268 0.250000 P\n0.501731 0.501731 0.750000 P\n0.916096 0.332964 0.324547 P\n0.667035 0.083903 0.824547 P\n0.083903 0.667035 0.675453 P\n0.332964 0.916096 0.175453 P\n0.024596 0.726794 0.999111 H\n0.975403 0.273205 0.000889 H\n0.273205 0.975403 0.499111 H\n0.726794 0.024596 0.500889 H\n0.131813 0.423362 0.953470 H\n0.423362 0.131813 0.546530 H\n0.868186 0.576637 0.046530 H\n0.576637 0.868186 0.453470 H\n0.961029 0.494333 0.656627 O\n0.494333 0.961029 0.843374 O\n0.181318 0.730773 0.533955 O\n0.730773 0.181318 0.966046 O\n0.818682 0.269227 0.466046 O\n0.269227 0.818682 0.033955 O\n0.380391 0.788740 0.336307 O\n0.788740 0.380391 0.163693 O\n0.619608 0.211260 0.663694 O\n0.211260 0.619608 0.836307 O\n0.651196 0.528909 0.388369 O\n0.528909 0.651196 0.111632 O\n0.348804 0.471090 0.611632 O\n-0.001288 0.189611 0.317789 O\n0.325630 0.473872 0.303112 O\n0.473872 0.325630 0.196888 O\n0.674369 0.526128 0.696888 O\n0.526128 0.674369 0.803113 O\n0.101136 0.303551 0.010877 O\n0.303551 0.101136 0.489123 O\n0.898863 0.696448 0.989123 O\n0.696448 0.898863 0.510877 O\n0.189611 -0.001288 0.182211 O\n0.505667 0.038971 0.156627 O\n0.810388 0.001287 0.817790 O\n0.001287 0.810388 0.682211 O\n0.471090 0.348804 0.888369 O\n0.038971 0.505667 0.343374 O\n",
"nsites": 50,
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"elements": [
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"P",
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],
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"density": 2.8676334049708743,
"density_atomic": 0.09133336731127084,
"volume": 547.44505181328,
"volume_molar": 6.593582320770131,
"formula_full": "K2 Al4 Ni2 P6 H8 O28",
"formula_reduced": "KAl2NiP3(H2O7)2",
"formula_anonymous": "ABC2D3E4F14",
"energy_above_hull": 2.79925846,
"spacegroup": 15
},
{
"id": "jvasp-24326",
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