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{
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"results": [
{
"id": "jvasp-97757",
"created_at": "2022-09-04T14:36:02.669446Z",
"updated_at": "2022-09-04T14:36:02.669470Z",
"structure_string": "K2 Zr1 Cd1 H16 C8 O24\n1.0\n-5.643267 5.643267 4.348085\n5.643267 -5.643267 4.348085\n5.643267 5.643267 -4.348085\nK Zr Cd H C O\n2 1 1 16 8 24\ndirect\n0.499999 0.499999 0.000000 K\n0.750000 0.250000 0.500000 K\n0.250000 0.750000 0.500000 Zr\n0.000000 0.000000 0.000000 Cd\n0.995852 0.150197 0.667379 H\n0.482819 0.328473 0.332621 H\n0.849802 0.517181 0.845654 H\n0.671527 0.004148 0.154346 H\n0.139266 0.220657 0.580775 H\n0.639882 0.558491 0.419226 H\n0.779343 0.360118 0.918609 H\n0.441508 0.860734 0.081391 H\n0.811926 0.892918 0.422840 H\n0.470079 0.389087 0.577161 H\n0.107082 0.529922 0.919008 H\n0.610913 0.188073 0.080992 H\n0.583153 0.750919 0.352043 H\n0.398877 0.231111 0.647958 H\n0.249081 0.601124 0.832234 H\n0.768889 0.416846 0.167766 H\n0.229982 0.953889 0.276021 C\n0.677867 0.953961 0.723979 C\n0.046039 0.770018 0.723907 C\n0.046111 0.322132 0.276094 C\n0.558742 0.795921 0.777952 C\n0.219209 0.441258 0.237179 C\n0.204079 0.982031 0.762821 C\n0.017969 0.780790 0.222049 C\n0.851891 0.411851 0.852815 O\n0.559037 -0.000924 0.147186 O\n0.694459 0.754086 0.358935 O\n0.395152 0.335525 0.641066 O\n0.245914 0.604848 0.940373 O\n0.664475 0.305540 0.059627 O\n0.352872 0.969351 0.394249 O\n0.575103 0.958624 0.605752 O\n0.030649 0.424897 0.383522 O\n0.041376 0.647127 0.616479 O\n0.268137 0.064562 0.205111 O\n0.935438 0.140548 0.203575 O\n0.936974 0.731863 0.796426 O\n0.886056 0.748662 0.106375 O\n0.642287 0.779682 0.893625 O\n0.251337 0.357713 0.137395 O\n0.220319 0.113943 0.862606 O\n-0.002783 0.678977 0.306553 O\n0.372424 0.690665 0.693448 O\n0.321023 0.627576 0.318241 O\n0.309336 0.002783 0.681760 O\n0.588148 0.440962 0.440039 O\n0.859452 0.063026 0.794890 O\n0.000924 0.148110 0.559961 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"K",
"Zr",
"Cd",
"H",
"C",
"O"
],
"chemical_system": "C-Cd-H-K-O-Zr",
"density": 2.3325240887156258,
"density_atomic": 0.09388238842431879,
"volume": 553.8845024369896,
"volume_molar": 6.414558535496374,
"formula_full": "K2 Zr1 Cd1 H16 C8 O24",
"formula_reduced": "K2ZrCdH16(CO3)8",
"formula_anonymous": "ABC2D8E16F24",
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"spacegroup": 82
},
{
"id": "jvasp-62285",
"created_at": "2022-09-04T14:36:06.368742Z",
"updated_at": "2022-09-04T14:36:06.368759Z",
"structure_string": "Na1 H12 Au1 C4 S4 O12\n1.0\n5.363119 -0.071134 0.058998\n1.760948 8.519566 0.002232\n2.515995 2.437089 8.873260\nNa H Au C S O\n1 12 1 4 4 12\ndirect\n0.000001 0.500000 0.500000 Na\n0.698780 0.834876 0.097340 H\n0.301221 0.165125 0.902660 H\n0.781741 0.948381 0.205302 H\n0.218260 0.051620 0.794698 H\n0.480155 0.009412 0.140539 H\n0.519846 0.990589 0.859461 H\n0.335366 0.518567 0.854427 H\n0.664635 0.481434 0.145573 H\n0.349299 0.708922 0.887315 H\n0.650702 0.291079 0.112685 H\n0.444530 0.687470 0.696287 H\n0.555471 0.312531 0.303713 H\n0.000000 0.000000 0.500000 Au\n0.685498 0.349032 0.191964 C\n0.314503 0.650969 0.808036 C\n0.622073 0.907292 0.179450 C\n0.377928 0.092709 0.820550 C\n0.989251 0.711122 0.789986 S\n0.010750 0.288879 0.210014 S\n0.459718 0.777805 0.347781 S\n0.540283 0.222196 0.652219 S\n0.650492 0.652805 0.408102 O\n0.061341 0.360596 0.316244 O\n0.938660 0.639405 0.683756 O\n0.182593 0.315707 0.061366 O\n0.817408 0.684294 0.938634 O\n0.366563 0.885478 0.460977 O\n0.239401 0.726319 0.321112 O\n0.633438 0.114523 0.539023 O\n0.029208 0.099538 0.275828 O\n0.970793 0.900463 0.724172 O\n0.760600 0.273682 0.678888 O\n0.349509 0.347196 0.591898 O\n",
"nsites": 34,
"nelements": 6,
"elements": [
"Na",
"H",
"Au",
"C",
"S",
"O"
],
"chemical_system": "Au-C-H-Na-O-S",
"density": 2.458430830998227,
"density_atomic": 0.08384657183187229,
"volume": 405.50256566453567,
"volume_molar": 7.18233390874405,
"formula_full": "Na1 H12 Au1 C4 S4 O12",
"formula_reduced": "NaH12AuC4(SO3)4",
"formula_anonymous": "ABC4D4E12F12",
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},
{
"id": "jvasp-62434",
"created_at": "2022-09-04T14:35:58.577582Z",
"updated_at": "2022-09-04T14:35:58.577607Z",
"structure_string": "Na4 Be1 Al1 Si4 Cl1 O12\n1.0\n-4.335809 4.335810 4.469804\n4.335809 -4.335810 4.469804\n4.335810 4.335809 -4.469804\nNa Be Al Si Cl O\n4 1 1 4 1 12\ndirect\n0.985175 0.028024 0.650905 Na\n0.377119 0.334270 0.349095 Na\n0.971975 0.622880 0.957151 Na\n0.665729 0.014824 0.042849 Na\n0.750000 0.250000 0.500000 Be\n0.250000 0.750000 0.500000 Al\n0.749684 0.509564 0.267965 Si\n0.241600 0.481719 0.732035 Si\n0.518281 0.250316 0.759881 Si\n0.490435 0.758400 0.240119 Si\n0.000000 0.000000 0.000000 Cl\n0.410749 0.693816 0.982198 O\n0.571448 0.589250 0.283066 O\n0.690295 0.996920 0.389168 O\n0.698872 0.309704 0.306625 O\n0.003080 0.392247 0.693375 O\n0.990084 0.717170 0.433443 O\n0.283726 0.556641 0.566557 O\n0.282829 0.716273 0.272914 O\n0.443359 0.009916 0.727086 O\n0.306184 0.288382 0.716934 O\n0.711617 0.428551 0.017802 O\n0.607753 0.301127 0.610832 O\n",
"nsites": 23,
"nelements": 6,
"elements": [
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"Be",
"Al",
"Si",
"Cl",
"O"
],
"chemical_system": "Al-Be-Cl-Na-O-Si",
"density": 2.3108156886877125,
"density_atomic": 0.06842880876018505,
"volume": 336.11574447548224,
"volume_molar": 8.800592716884985,
"formula_full": "Na4 Be1 Al1 Si4 Cl1 O12",
"formula_reduced": "Na4BeAlSi4ClO12",
"formula_anonymous": "ABCD4E4F12",
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"spacegroup": 82
},
{
"id": "jvasp-48326",
"created_at": "2022-09-04T14:36:05.985542Z",
"updated_at": "2022-09-04T14:36:05.985556Z",
"structure_string": "Na2 Li2 Mn2 P2 C2 O14\n1.0\n0.000000 5.233555 -0.113416\n6.281826 0.000000 0.000000\n0.000000 -0.186901 -8.770643\nNa Li Mn P C O\n2 2 2 2 2 14\ndirect\n0.787718 0.529261 0.236142 Na\n0.212283 0.029260 0.763858 Na\n0.768496 0.066821 0.187565 Li\n0.231505 0.566821 0.812435 Li\n0.227160 0.226494 0.353746 Mn\n0.772841 0.726494 0.646254 Mn\n0.304012 0.728472 0.436207 P\n0.695989 0.228471 0.563793 P\n0.289401 0.270700 0.062819 C\n0.710601 0.770700 0.937181 C\n0.500408 0.764574 0.860998 O\n0.775265 0.423795 0.659822 O\n0.782550 0.034132 0.658882 O\n0.184198 0.727275 0.595997 O\n0.396814 0.223696 0.547669 O\n0.603187 0.723697 0.452331 O\n0.080547 0.236981 0.146584 O\n0.217451 0.534132 0.341118 O\n0.224736 0.923795 0.340178 O\n0.499593 0.264574 0.139002 O\n0.919454 0.736982 0.853417 O\n0.730048 0.807791 0.077911 O\n0.815803 0.227275 0.404003 O\n0.269954 0.307791 0.922089 O\n",
"nsites": 24,
"nelements": 6,
"elements": [
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"Mn",
"P",
"C",
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],
"chemical_system": "C-Li-Mn-Na-O-P",
"density": 2.761229480638506,
"density_atomic": 0.08319488004732326,
"volume": 288.4792908692004,
"volume_molar": 7.238595399830449,
"formula_full": "Na2 Li2 Mn2 P2 C2 O14",
"formula_reduced": "NaLiMnPCO7",
"formula_anonymous": "ABCDEF7",
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"spacegroup": 4
},
{
"id": "jvasp-32013",
"created_at": "2022-09-04T14:38:08.998100Z",
"updated_at": "2022-09-04T14:38:08.998125Z",
"structure_string": "Ni1 H16 C4 S4 N8 Cl2\n1.0\n-4.801061 4.801061 4.363707\n4.801061 -4.801061 4.363707\n4.801061 4.801061 -4.363707\nNi H C S N Cl\n1 16 4 4 8 2\ndirect\n-0.000161 -0.000161 -0.000000 Ni\n0.936261 0.943789 0.330968 H\n0.612819 0.605292 0.669031 H\n0.943789 0.612819 0.007527 H\n0.605292 0.936261 0.992473 H\n0.036031 0.028619 0.585608 H\n0.443012 0.450423 0.414391 H\n0.028619 0.443012 0.992588 H\n0.450423 0.036031 0.007412 H\n0.404751 0.616766 0.222088 H\n0.182662 0.404750 0.787984 H\n0.616766 0.394678 0.212016 H\n0.551911 0.198147 0.663595 H\n0.534552 0.888316 0.336405 H\n0.198147 0.534552 0.646236 H\n0.888316 0.551911 0.353764 H\n0.394678 0.182662 0.777912 H\n0.247353 0.074273 0.478127 C\n0.596146 0.769225 0.521873 C\n0.769225 0.247354 0.173080 C\n0.074273 0.596145 0.826920 C\n0.008318 0.284350 0.228953 S\n0.055396 0.779364 0.771046 S\n0.779364 0.008318 0.723968 S\n0.284350 0.055396 0.276032 S\n0.757482 0.410494 0.251453 N\n0.159041 0.506028 0.748547 N\n0.506029 0.757482 0.346986 N\n0.410494 0.159041 0.653013 N\n0.594800 0.060223 0.051442 N\n0.008780 0.543358 0.948558 N\n0.543358 0.594800 0.534578 N\n0.060222 0.008780 0.465422 N\n0.722544 0.722544 0.000000 Cl\n0.288557 0.288557 0.000000 Cl\n",
"nsites": 35,
"nelements": 6,
"elements": [
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"H",
"C",
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],
"chemical_system": "C-Cl-H-N-Ni-S",
"density": 1.791561387443792,
"density_atomic": 0.08699174103918862,
"volume": 402.33704466534317,
"volume_molar": 6.922658045534583,
"formula_full": "Ni1 H16 C4 S4 N8 Cl2",
"formula_reduced": "NiH16C4S4(N4Cl)2",
"formula_anonymous": "AB2C4D4E8F16",
"energy_above_hull": 4.253349043857144,
"spacegroup": 79
},
{
"id": "jvasp-33742",
"created_at": "2022-09-04T14:38:04.228616Z",
"updated_at": "2022-09-04T14:38:04.228628Z",
"structure_string": "Si1 H18 C2 N8 O2 F6\n1.0\n6.443847 -0.124837 -0.038382\n-0.038487 6.571076 -0.154353\n0.909571 2.389262 7.374557\nSi H C N O F\n1 18 2 8 2 6\ndirect\n0.000000 0.000000 0.000000 Si\n0.773045 0.619757 0.943263 H\n0.887602 0.230931 0.300293 H\n0.737992 0.390963 0.918115 H\n0.839182 0.832109 0.385383 H\n0.775616 0.686562 0.614555 H\n0.707273 0.137148 0.679421 H\n0.540560 0.383990 0.254158 H\n0.451116 0.078812 0.791663 H\n0.885099 0.475722 0.322880 H\n0.459440 0.616010 0.745843 H\n0.292726 0.862852 0.320580 H\n0.224384 0.313438 0.385446 H\n0.160817 0.167890 0.614618 H\n0.262008 0.609037 0.081886 H\n0.112398 0.769069 0.699708 H\n0.226955 0.380242 0.056738 H\n0.114901 0.524278 0.677121 H\n0.548884 0.921187 0.208338 H\n0.474991 0.237705 0.522920 C\n0.525009 0.762294 0.477081 C\n0.823026 0.322815 0.376379 N\n0.730077 0.756520 0.490177 N\n0.606212 0.322053 0.371482 N\n0.550002 0.153041 0.678837 N\n0.393787 0.677947 0.628520 N\n0.269923 0.243480 0.509824 N\n0.176974 0.677185 0.623622 N\n0.449998 0.846958 0.321164 N\n0.277560 0.456656 0.137617 O\n0.722439 0.543344 0.862384 O\n0.874582 0.753007 0.087102 F\n0.046355 0.000372 0.212763 F\n0.125418 0.246992 0.912899 F\n0.234895 0.885871 0.970803 F\n0.765105 0.114128 0.029198 F\n0.953645 -0.000373 0.787237 F\n",
"nsites": 37,
"nelements": 6,
"elements": [
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"C",
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],
"chemical_system": "C-F-H-N-O-Si",
"density": 1.7314233103518675,
"density_atomic": 0.1175153887112905,
"volume": 314.85238151150463,
"volume_molar": 5.12455502725271,
"formula_full": "Si1 H18 C2 N8 O2 F6",
"formula_reduced": "SiH18C2N8(OF3)2",
"formula_anonymous": "AB2C2D6E8F18",
"energy_above_hull": 3.70865576472973,
"spacegroup": 2
},
{
"id": "jvasp-46750",
"created_at": "2022-09-04T14:38:07.978429Z",
"updated_at": "2022-09-04T14:38:07.978452Z",
"structure_string": "Li6 Mn1 Fe1 P2 C2 O14\n1.0\n0.000000 4.955103 0.108426\n6.379768 0.000000 0.000000\n0.000000 -0.854121 -8.539821\nLi Mn Fe P C O\n6 1 1 2 2 14\ndirect\n0.803940 0.500000 0.897173 Li\n0.270846 0.262285 0.731902 Li\n0.270846 0.737715 0.731902 Li\n0.729938 0.766588 0.267956 Li\n0.729938 0.233412 0.267956 Li\n0.195251 0.000000 0.104799 Li\n0.223615 0.500000 0.341463 Mn\n0.786162 0.000000 0.665724 Fe\n0.261475 0.000000 0.407335 P\n0.735066 0.500000 0.593951 P\n0.665023 0.000000 0.960391 C\n0.337344 0.500000 0.036813 C\n0.521582 0.500000 0.159829 O\n0.149446 0.812497 0.302527 O\n0.149446 0.187504 0.302527 O\n0.824539 0.500000 0.429317 O\n0.579141 0.000000 0.426600 O\n0.418247 0.500000 0.578381 O\n0.916927 0.000000 0.938162 O\n0.848019 0.689265 0.696805 O\n0.848019 0.310735 0.696805 O\n0.483946 0.000000 0.835729 O\n0.410826 0.500000 0.896603 O\n0.589475 0.000000 0.099834 O\n0.164807 0.000000 0.570156 O\n0.086131 0.500000 0.059352 O\n",
"nsites": 26,
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"elements": [
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"Mn",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-Mn-O-P",
"density": 2.8503769105218986,
"density_atomic": 0.0965202667631692,
"volume": 269.3734784612224,
"volume_molar": 6.239250016555037,
"formula_full": "Li6 Mn1 Fe1 P2 C2 O14",
"formula_reduced": "Li6MnFeP2(CO7)2",
"formula_anonymous": "ABC2D2E6F14",
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"spacegroup": 6
},
{
"id": "jvasp-96869",
"created_at": "2022-09-04T14:35:45.110192Z",
"updated_at": "2022-09-04T14:35:45.110217Z",
"structure_string": "Np2 H32 C8 N16 Cl2 O12\n1.0\n5.017111 6.048917 -0.902909\n-5.017111 6.048917 0.902909\n-0.256975 0.000000 11.466099\nNp H C N Cl O\n2 32 8 16 2 12\ndirect\n0.781908 0.781908 0.250000 Np\n0.218092 0.218093 0.750000 Np\n0.590337 0.077498 0.441199 H\n0.710095 0.434612 0.864044 H\n0.434611 0.710095 0.635956 H\n0.289905 0.565389 0.135956 H\n0.565389 0.289906 0.364044 H\n0.530704 0.774678 0.007106 H\n0.774678 0.530704 0.492894 H\n0.469296 0.225323 0.992894 H\n0.225322 0.469297 0.507106 H\n0.498084 0.655992 0.888507 H\n0.655991 0.498085 0.611493 H\n0.501916 0.344009 0.111493 H\n0.344009 0.501916 0.388507 H\n0.077498 0.590337 0.058801 H\n0.409664 0.922503 0.558801 H\n0.922502 0.409664 0.941199 H\n0.637522 0.115858 0.690788 H\n0.824164 0.171741 0.150581 H\n0.828259 0.175836 0.650581 H\n0.175836 0.828260 0.849419 H\n0.362478 0.884143 0.309212 H\n0.884143 0.362478 0.190788 H\n0.007367 0.635731 0.606286 H\n0.171741 0.824165 0.349419 H\n0.115857 0.637523 0.809212 H\n0.021587 0.167541 0.495223 H\n0.832459 0.978413 0.995223 H\n0.978413 0.832460 0.504777 H\n0.364269 0.992634 0.106286 H\n0.992633 0.364270 0.393714 H\n0.635731 0.007367 0.893714 H\n0.167541 0.021587 0.004777 H\n0.263646 0.414201 0.004951 C\n0.585799 0.736355 0.504951 C\n0.414201 0.263646 0.495049 C\n0.736354 0.585800 0.995049 C\n0.914204 0.153812 0.327295 C\n0.846188 0.085797 0.827295 C\n0.153812 0.914204 0.172705 C\n0.085796 0.846188 0.672705 C\n0.320344 0.424330 0.460526 N\n0.424330 0.320344 0.039474 N\n0.575670 0.679656 0.960526 N\n0.543357 0.208098 0.434950 N\n0.208098 0.543357 0.065050 N\n0.456643 0.791903 0.565050 N\n0.791902 0.456644 0.934950 N\n0.679656 0.575671 0.539474 N\n0.762355 0.022440 0.912238 N\n0.977561 0.237645 0.412238 N\n0.237645 0.977561 0.087762 N\n0.123885 0.764794 0.786187 N\n0.764793 0.123885 0.713813 N\n0.876115 0.235207 0.213813 N\n0.235207 0.876116 0.286187 N\n0.022439 0.762356 0.587762 N\n0.547337 0.547337 0.250000 Cl\n0.452663 0.452664 0.750000 Cl\n0.614469 0.835955 0.414920 O\n0.835955 0.614469 0.085080 O\n0.109584 0.001813 0.644954 O\n0.001812 0.109584 0.855046 O\n0.890416 0.998188 0.355046 O\n0.949243 0.615406 0.353170 O\n0.384594 0.050758 0.853170 O\n0.050757 0.384595 0.646830 O\n0.615406 0.949243 0.146830 O\n0.164045 0.385532 0.914920 O\n0.998188 0.890417 0.144954 O\n0.385531 0.164046 0.585080 O\n",
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"elements": [
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],
"chemical_system": "C-Cl-H-N-Np-O",
"density": 2.609714490245819,
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