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{
"count": 55712,
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"results": [
{
"id": "jvasp-98259",
"created_at": "2022-09-04T14:35:47.715138Z",
"updated_at": "2022-09-04T14:35:47.715157Z",
"structure_string": "Nb4 Se8 S4 N8 Cl4 F24\n1.0\n7.907840 0.000000 0.000000\n0.000000 9.899342 -3.393660\n0.000000 -0.130489 12.115938\nNb Se S N Cl F\n4 8 4 8 4 24\ndirect\n0.821350 0.911591 0.683438 Nb\n0.178650 0.088409 0.316562 Nb\n0.321350 0.588409 0.816562 Nb\n0.678650 0.411591 0.183438 Nb\n0.821617 0.719531 0.023350 Se\n0.917057 0.323594 0.650103 Se\n0.417057 0.176406 0.849898 Se\n0.321617 0.780469 0.476650 Se\n0.678383 0.219531 0.523350 Se\n0.082943 0.676406 0.349898 Se\n0.582943 0.823594 0.150102 Se\n0.178383 0.280469 0.976650 Se\n0.231804 -0.006845 0.943306 S\n0.731804 0.506845 0.556694 S\n0.768196 0.006845 0.056694 S\n0.268196 0.493155 0.443306 S\n0.893408 0.480641 0.624751 N\n0.377757 0.623120 0.495233 N\n0.106592 0.519359 0.375249 N\n0.606592 0.980641 0.124751 N\n0.122243 0.123120 -0.004767 N\n0.393408 0.019359 0.875249 N\n0.622243 0.376880 0.504767 N\n0.877757 0.876879 0.004767 N\n0.801575 0.361901 0.834231 Cl\n0.698425 0.861901 0.334230 Cl\n0.301575 0.138099 0.665770 Cl\n0.198425 0.638099 0.165770 Cl\n0.723541 0.279943 0.257665 F\n0.090467 0.601716 0.874397 F\n0.110898 0.234060 0.458563 F\n0.445322 0.434493 0.230994 F\n0.143407 0.952691 0.395689 F\n0.776459 0.779942 0.757665 F\n0.259431 0.444009 0.674869 F\n0.909533 0.398284 0.125603 F\n0.054678 0.934493 0.730994 F\n0.643407 0.547308 0.104311 F\n0.610898 0.265940 0.041437 F\n0.276459 0.720057 0.742335 F\n0.856593 0.047308 0.604311 F\n0.590467 0.898284 0.625603 F\n0.889102 0.765940 0.541437 F\n0.240569 0.944009 0.174869 F\n0.389102 0.734060 0.958563 F\n0.759431 0.055991 0.825131 F\n0.945322 0.065507 0.269006 F\n0.554678 0.565507 0.769006 F\n0.223541 0.220057 0.242335 F\n0.356593 0.452691 0.895689 F\n0.409533 0.101716 0.374397 F\n0.740569 0.555991 0.325131 F\n",
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],
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"density_atomic": 0.05502861032210889,
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"volume_molar": 10.943654082393717,
"formula_full": "Nb4 Se8 S4 N8 Cl4 F24",
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},
{
"id": "jvasp-88723",
"created_at": "2022-09-04T14:35:41.765045Z",
"updated_at": "2022-09-04T14:35:41.765070Z",
"structure_string": "Al1 Cu1 H28 S2 Cl1 O22\n1.0\n6.275238 -0.004171 -0.513361\n1.696435 13.101463 -0.429325\n-0.003194 -0.002692 6.206551\nAl Cu H S Cl O\n1 1 28 2 1 22\ndirect\n0.500001 0.000000 0.500000 Al\n0.500000 0.500000 0.000000 Cu\n0.221342 0.318048 0.371666 H\n0.778658 0.681952 0.628335 H\n0.642192 0.680442 0.391666 H\n0.533704 0.279948 0.910608 H\n0.466296 0.720052 0.089393 H\n0.283755 0.311555 0.951654 H\n0.716246 0.688445 0.048347 H\n0.885827 0.400480 0.991798 H\n0.114173 0.599520 0.008203 H\n0.151624 0.526633 0.216002 H\n0.848376 0.473367 0.783999 H\n0.718503 0.453669 0.362718 H\n0.281497 0.546331 0.637283 H\n0.357808 0.319558 0.608335 H\n0.493361 0.610720 0.647101 H\n0.506639 0.389280 0.352900 H\n0.713103 0.133002 0.349238 H\n0.517860 0.806555 0.582533 H\n0.482140 0.193445 0.417468 H\n0.879855 0.898267 0.534058 H\n0.120145 0.101733 0.465943 H\n0.286897 0.866998 0.650763 H\n0.199336 0.092888 0.726466 H\n0.311091 0.909148 0.171486 H\n0.688910 0.090852 0.828515 H\n0.694944 0.969802 0.877092 H\n0.800665 0.907112 0.273535 H\n0.305057 0.030198 0.122909 H\n0.016256 0.806570 0.933095 S\n0.983744 0.193430 0.066906 S\n-0.000000 0.500000 0.500000 Cl\n0.376408 0.972776 0.215665 O\n0.623592 0.027224 0.784336 O\n0.421522 0.557339 0.714343 O\n0.578478 0.442661 0.285658 O\n0.596447 0.671718 0.129620 O\n0.797875 0.462178 0.927676 O\n0.230356 0.068095 0.575989 O\n0.403553 0.328282 0.870381 O\n0.202126 0.537822 0.072325 O\n0.769645 0.931905 0.424012 O\n0.054924 0.842045 0.716131 O\n0.430896 0.876276 0.601444 O\n0.785376 0.196609 0.920400 O\n0.214624 0.803391 0.079601 O\n0.159628 0.121900 0.977968 O\n0.840373 0.878100 0.022032 O\n0.945076 0.157954 0.283870 O\n0.052058 0.297337 0.090366 O\n0.947942 0.702663 0.909635 O\n0.633980 0.694983 0.552684 O\n0.569105 0.123724 0.398557 O\n0.366020 0.305017 0.447317 O\n",
"nsites": 55,
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"elements": [
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],
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"density": 1.8558898760167009,
"density_atomic": 0.10778230150528464,
"volume": 510.28786017622116,
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"formula_full": "Al1 Cu1 H28 S2 Cl1 O22",
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},
{
"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",
"nsites": 72,
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"elements": [
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],
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"density_atomic": 0.10387491477043573,
"volume": 693.1413629471609,
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"formula_full": "Np2 H32 C8 N16 Cl2 O12",
"formula_reduced": "NpH16C4N8ClO6",
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},
{
"id": "jvasp-61703",
"created_at": "2022-09-04T14:35:50.643442Z",
"updated_at": "2022-09-04T14:35:50.643466Z",
"structure_string": "Na4 Be1 Al1 Si4 Cl1 O12\n1.0\n-4.335712 4.335713 4.469798\n4.335712 -4.335713 4.469798\n4.335713 4.335712 -4.469798\nNa Be Al Si Cl O\n4 1 1 4 1 12\ndirect\n0.985182 0.028049 0.650940 Na\n0.377108 0.334241 0.349059 Na\n0.971951 0.622892 0.957134 Na\n0.665759 0.014818 0.042866 Na\n0.750000 0.250000 0.500000 Be\n0.250000 0.750000 0.500000 Al\n0.749680 0.509571 0.267977 Si\n0.241594 0.481702 0.732022 Si\n0.518297 0.250320 0.759891 Si\n0.490429 0.758406 0.240109 Si\n0.000000 0.000000 0.000000 Cl\n0.410750 0.693817 0.982185 O\n0.571434 0.589250 0.283067 O\n0.690292 0.996926 0.389168 O\n0.698877 0.309709 0.306634 O\n0.003074 0.392242 0.693365 O\n0.990084 0.717176 0.433470 O\n0.283706 0.556613 0.566529 O\n0.282824 0.716294 0.272907 O\n0.443387 0.009916 0.727093 O\n0.306183 0.288367 0.716933 O\n0.711633 0.428566 0.017815 O\n0.607758 0.301123 0.610831 O\n",
"nsites": 23,
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},
{
"id": "jvasp-96803",
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"updated_at": "2022-09-04T14:35:56.817186Z",
"structure_string": "K1 Ca12 Si4 S2 O26 F1\n1.0\n6.965786 -0.007571 12.523336\n3.242685 6.165001 12.523336\n-0.012552 -0.007571 14.330247\nK Ca Si S O F\n1 12 4 2 26 1\ndirect\n0.000000 0.000000 0.000000 K\n0.555474 0.083069 0.555473 Ca\n0.688102 0.225025 0.688102 Ca\n0.555473 0.555473 0.083069 Ca\n0.225024 0.688102 0.688103 Ca\n0.774976 0.311898 0.311898 Ca\n0.916931 0.444527 0.444527 Ca\n0.083069 0.555473 0.555474 Ca\n0.444527 0.444527 0.916931 Ca\n0.311898 0.774975 0.311899 Ca\n0.688102 0.688102 0.225025 Ca\n0.311898 0.311898 0.774976 Ca\n0.444527 0.916931 0.444528 Ca\n0.204047 0.204047 0.204047 Si\n0.917615 0.917615 0.917615 Si\n0.795953 0.795953 0.795953 Si\n0.082385 0.082385 0.082385 Si\n0.676432 0.676432 0.676432 S\n0.323568 0.323568 0.323568 S\n0.431747 0.431747 0.431748 O\n0.244805 0.244805 0.244805 O\n0.681849 0.681849 0.060574 O\n0.640016 0.640016 0.640016 O\n0.123098 0.123098 0.123098 O\n0.181770 0.800685 0.800686 O\n0.800685 0.800685 0.181770 O\n0.800639 0.465132 0.800639 O\n0.755195 0.755195 0.755195 O\n0.359984 0.359984 0.359984 O\n0.318150 0.939427 0.318152 O\n0.199315 0.199315 0.818230 O\n0.568253 0.568253 0.568253 O\n0.465132 0.800639 0.800640 O\n0.199315 0.818230 0.199316 O\n0.681850 0.060573 0.681849 O\n0.199361 0.534868 0.199361 O\n0.939427 0.318151 0.318151 O\n0.818230 0.199315 0.199315 O\n0.199361 0.199361 0.534868 O\n0.534868 0.199361 0.199361 O\n0.060573 0.681849 0.681850 O\n0.318151 0.318151 0.939427 O\n0.800639 0.800639 0.465133 O\n0.876902 0.876902 0.876903 O\n0.800685 0.181770 0.800685 O\n0.500000 0.500000 0.500000 F\n",
"nsites": 46,
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],
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},
{
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"created_at": "2022-09-04T14:36:14.485746Z",
"updated_at": "2022-09-04T14:36:14.485773Z",
"structure_string": "Na6 Li2 Mn2 B2 P2 O14\n1.0\n0.000000 5.122899 0.112130\n6.513906 0.000000 0.000000\n0.000000 -0.576811 -9.972217\nNa Li Mn B P O\n6 2 2 2 2 14\ndirect\n0.244885 0.750000 0.052991 Na\n0.799288 0.001021 0.226073 Na\n0.799288 0.498980 0.226073 Na\n0.200712 0.501021 0.773928 Na\n0.200712 0.998980 0.773928 Na\n0.755116 0.250000 0.947009 Na\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.327299 0.250000 0.311775 Mn\n0.672701 0.750000 0.688225 Mn\n0.274748 0.250000 0.060536 B\n0.725253 0.750000 0.939465 B\n0.644555 0.250000 0.581816 P\n0.355446 0.750000 0.418184 P\n0.940964 0.750000 0.863146 O\n0.743782 0.750000 0.076175 O\n0.059036 0.250000 0.136854 O\n0.515605 0.250000 0.137552 O\n0.225402 0.942637 0.347700 O\n0.225402 0.557364 0.347700 O\n0.736305 0.250000 0.434584 O\n0.655739 0.750000 0.417289 O\n0.344261 0.250000 0.582712 O\n0.263696 0.750000 0.565416 O\n0.774598 0.442636 0.652300 O\n0.774598 0.057364 0.652300 O\n0.484395 0.750000 0.862448 O\n0.256219 0.250000 0.923825 O\n",
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"formula_full": "Na6 Li2 Mn2 B2 P2 O14",
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{
"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,
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"elements": [
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"density_atomic": 0.1175153887112905,
"volume": 314.85238151150463,
"volume_molar": 5.12455502725271,
"formula_full": "Si1 H18 C2 N8 O2 F6",
"formula_reduced": "SiH18C2N8(OF3)2",
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"spacegroup": 2
},
{
"id": "jvasp-113071",
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