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{
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"results": [
{
"id": "jvasp-33314",
"created_at": "2022-09-04T14:36:46.773960Z",
"updated_at": "2022-09-04T14:36:46.773979Z",
"structure_string": "Zn2 H16 C4 S4 N12\n1.0\n6.631783 0.000000 -1.981988\n0.000000 14.920772 0.000000\n-0.049822 0.000000 4.188360\nZn H C S N\n2 16 4 4 12\ndirect\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 -0.000000 Zn\n0.220656 0.529197 0.405444 H\n0.279344 0.029197 0.594556 H\n0.779344 0.470802 0.594555 H\n0.720656 0.970802 0.405444 H\n0.246662 0.626336 0.607448 H\n0.253338 0.126336 0.392552 H\n0.753338 0.373664 0.392551 H\n0.746662 0.873664 0.607448 H\n0.366948 0.658984 0.186750 H\n0.133052 0.158984 0.813249 H\n0.633052 0.341016 0.813249 H\n0.866948 0.841016 0.186750 H\n0.577612 0.628262 0.476313 H\n0.922388 0.128262 0.523686 H\n0.422388 0.371738 0.523687 H\n0.077612 0.871738 0.476313 H\n0.125019 0.373683 0.048568 C\n0.374982 0.873683 0.951431 C\n0.625018 0.126317 0.048568 C\n0.874981 0.626316 0.951431 C\n0.492256 0.207627 0.130519 S\n0.007744 0.707627 0.869481 S\n0.507743 0.792373 0.869480 S\n0.992256 0.292373 0.130519 S\n0.276597 0.933787 0.006075 N\n0.776597 0.566213 0.006075 N\n0.723403 0.066213 0.993924 N\n0.325917 0.574041 0.543264 N\n0.174084 0.074041 0.456736 N\n0.440367 0.605390 0.327684 N\n0.825916 0.925959 0.543263 N\n0.059633 0.105390 0.672316 N\n0.559633 0.394610 0.672316 N\n0.940367 0.894610 0.327683 N\n0.674083 0.425959 0.456736 N\n0.223403 0.433787 0.993925 N\n",
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"H",
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"density_atomic": 0.09201628370657385,
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"volume_molar": 6.544646792304399,
"formula_full": "Zn2 H16 C4 S4 N12",
"formula_reduced": "ZnH8C2(SN3)2",
"formula_anonymous": "AB2C2D6E8",
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"spacegroup": 14
},
{
"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,
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"elements": [
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"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-25012",
"created_at": "2022-09-04T14:37:50.685873Z",
"updated_at": "2022-09-04T14:37:50.685892Z",
"structure_string": "Zn3 Te1 As2 Pb3 O14\n1.0\n4.304747 -7.456040 0.000000\n4.304747 7.456040 -0.000000\n0.000000 -0.000000 5.290246\nZn Te As Pb O\n3 1 2 3 14\ndirect\n0.240798 0.000000 0.500000 Zn\n0.759202 0.759202 0.500000 Zn\n0.000000 0.240798 0.500000 Zn\n0.000000 0.000000 0.000000 Te\n0.333333 0.666667 0.546134 As\n0.666667 0.333333 0.453867 As\n0.596509 0.000000 0.000000 Pb\n0.403491 0.403491 0.000000 Pb\n0.000000 0.596509 0.000000 Pb\n0.213433 0.125483 0.786770 O\n0.333333 0.666667 0.223589 O\n0.786567 0.912051 0.213231 O\n0.183583 0.461897 0.680133 O\n0.874517 0.087950 0.786770 O\n0.666667 0.333333 0.776411 O\n0.125483 0.213433 0.213231 O\n0.087950 0.874517 0.213231 O\n0.278314 0.816417 0.680133 O\n0.816417 0.278314 0.319868 O\n0.461897 0.183583 0.319868 O\n0.538104 0.721687 0.680133 O\n0.912051 0.786567 0.786770 O\n0.721687 0.538104 0.319868 O\n",
"nsites": 23,
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"elements": [
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"Te",
"As",
"Pb",
"O"
],
"chemical_system": "As-O-Pb-Te-Zn",
"density": 6.450871046443833,
"density_atomic": 0.06772766633836598,
"volume": 339.59534180747477,
"volume_molar": 8.891699781760549,
"formula_full": "Zn3 Te1 As2 Pb3 O14",
"formula_reduced": "Zn3TeAs2Pb3O14",
"formula_anonymous": "AB2C3D3E14",
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},
{
"id": "jvasp-30112",
"created_at": "2022-09-04T14:37:59.347236Z",
"updated_at": "2022-09-04T14:37:59.347262Z",
"structure_string": "Zr2 Cd4 H24 O12 F16\n1.0\n5.788147 -0.030025 4.141174\n-6.958974 11.742629 0.000000\n-5.788147 0.030025 4.141174\nZr Cd H O F\n2 4 24 12 16\ndirect\n0.515970 0.750000 0.515970 Zr\n0.484029 0.250000 0.484029 Zr\n0.084104 0.786848 0.657843 Cd\n0.657843 0.713153 0.084104 Cd\n0.915895 0.213152 0.342156 Cd\n0.342156 0.286848 0.915895 Cd\n0.964428 0.112195 0.030156 H\n0.030156 0.387805 0.964428 H\n0.309782 0.950880 0.356826 H\n0.356827 0.549120 0.309781 H\n0.180430 0.019403 0.376025 H\n0.643173 0.450880 0.690217 H\n0.969844 0.612195 0.035571 H\n0.376025 0.480597 0.180430 H\n0.623974 0.519404 0.819568 H\n0.690218 0.049120 0.643172 H\n0.035571 0.887805 0.969843 H\n0.819569 0.980597 0.623974 H\n-0.000220 0.098655 0.833833 H\n0.002432 0.641477 0.333716 H\n0.333716 0.858523 0.002432 H\n0.833833 0.401345 -0.000220 H\n0.666283 0.141477 0.997567 H\n0.799465 0.527618 0.338427 H\n0.997567 0.358523 0.666283 H\n0.200534 0.472382 0.661572 H\n0.661572 0.027618 0.200534 H\n0.000220 0.901345 0.166166 H\n0.166167 0.598655 0.000219 H\n0.338428 0.972382 0.799465 H\n0.626574 0.444808 0.829508 O\n0.829508 0.055192 0.626573 O\n0.373426 0.555192 0.170491 O\n0.170492 0.944808 0.373425 O\n0.958054 0.375036 0.076192 O\n0.076192 0.124965 0.958054 O\n0.041945 0.624965 0.923807 O\n0.756826 0.101251 0.119023 O\n0.119023 0.398749 0.756826 O\n0.243173 0.898749 0.880976 O\n0.880976 0.601251 0.243173 O\n0.923807 0.875036 0.041945 O\n0.506428 0.919823 0.353391 F\n0.353392 0.580177 0.506427 F\n0.541970 0.223083 0.811755 F\n0.811755 0.276917 0.541970 F\n0.458029 0.776917 0.188244 F\n0.188245 0.723083 0.458029 F\n0.543306 0.212112 0.248106 F\n0.751893 0.712112 0.456693 F\n0.456694 0.787888 0.751893 F\n0.384846 0.359872 0.183295 F\n0.183295 0.140128 0.384846 F\n0.615153 0.640128 0.816704 F\n0.816704 0.859872 0.615153 F\n0.646608 0.419823 0.493572 F\n0.248106 0.287888 0.543306 F\n0.493572 0.080177 0.646607 F\n",
"nsites": 58,
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"Cd",
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],
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"density_atomic": 0.10334911559908412,
"volume": 561.2046089005332,
"volume_molar": 5.8269881895857925,
"formula_full": "Zr2 Cd4 H24 O12 F16",
"formula_reduced": "ZrCd2H12(O3F4)2",
"formula_anonymous": "AB2C6D8E12",
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"spacegroup": 15
},
{
"id": "jvasp-95239",
"created_at": "2022-09-04T14:36:19.769643Z",
"updated_at": "2022-09-04T14:36:19.769671Z",
"structure_string": "Zr4 H24 N4 O4 F20\n1.0\n10.051389 0.000000 2.288374\n0.000000 7.641161 0.000000\n0.053005 0.000000 6.816414\nZr H N O F\n4 24 4 4 20\ndirect\n0.542438 0.553624 0.734373 Zr\n0.042438 0.946376 0.234374 Zr\n0.457562 0.446376 0.265626 Zr\n0.957563 0.053624 0.765625 Zr\n0.712673 0.879313 0.304032 H\n0.787327 0.379313 0.195967 H\n0.287327 0.120687 0.695966 H\n0.053995 0.650285 0.776787 H\n0.553995 0.849715 0.276787 H\n0.946006 0.349715 0.223212 H\n0.446006 0.150285 0.723212 H\n0.109020 0.444735 0.812470 H\n0.609020 0.055265 0.312470 H\n0.890981 0.555265 0.187528 H\n0.390981 0.944735 0.687528 H\n0.212674 0.620687 0.804032 H\n0.668670 0.957254 0.095529 H\n0.168670 0.542746 0.595529 H\n0.809954 0.444206 0.738125 H\n0.309954 0.055794 0.238126 H\n0.690046 0.944206 0.761872 H\n0.814701 0.650864 0.700154 H\n0.190046 0.555794 0.261873 H\n0.185300 0.349136 0.299845 H\n0.685300 0.150864 0.799844 H\n0.331331 0.042746 0.904470 H\n0.831330 0.457254 0.404470 H\n0.314701 0.849136 0.200155 H\n0.135092 0.566268 0.749617 N\n0.364908 0.066268 0.750382 N\n0.864908 0.433732 0.250382 N\n0.635092 0.933732 0.249617 N\n0.228507 0.459094 0.331644 O\n0.728507 0.040905 0.831644 O\n0.771493 0.540905 0.668354 O\n0.271493 0.959094 0.168355 O\n0.088169 0.899119 0.516176 F\n0.588169 0.600881 0.016176 F\n0.125352 0.201369 0.680849 F\n0.625351 0.298631 0.180849 F\n0.874649 0.798631 0.319150 F\n0.374649 0.701368 0.819150 F\n0.890063 0.307688 0.827315 F\n0.390063 0.192311 0.327315 F\n0.109937 0.692311 0.172684 F\n0.609938 0.807688 0.672683 F\n0.397825 0.707172 0.307023 F\n0.102176 0.207172 0.192976 F\n0.602176 0.292828 0.692975 F\n0.897937 0.067616 0.088351 F\n0.397937 0.432384 0.588350 F\n0.102064 0.932384 0.911648 F\n0.602064 0.567616 0.411648 F\n0.411831 0.399119 0.983822 F\n0.897825 0.792827 0.807023 F\n0.911831 0.100881 0.483822 F\n",
"nsites": 56,
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"elements": [
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],
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"density_atomic": 0.10715592144395748,
"volume": 522.602943872663,
"volume_molar": 5.619979445699208,
"formula_full": "Zr4 H24 N4 O4 F20",
"formula_reduced": "ZrH6NOF5",
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"spacegroup": 14
},
{
"id": "jvasp-98876",
"created_at": "2022-09-04T14:35:45.597351Z",
"updated_at": "2022-09-04T14:35:45.597368Z",
"structure_string": "Ag2 Sb2 C12 N8 O4 F12\n1.0\n7.638114 -0.001538 0.117099\n1.113803 7.556469 0.117099\n0.133673 0.115391 10.402538\nAg Sb C N O F\n2 2 12 8 4 12\ndirect\n0.720662 0.279337 0.250000 Ag\n0.279336 0.720663 0.750000 Ag\n0.305708 0.694291 0.250000 Sb\n0.694290 0.305709 0.750000 Sb\n0.219433 0.054745 0.955198 C\n0.796477 0.626008 0.059669 C\n0.054745 0.219434 0.455198 C\n0.373991 0.203522 0.440331 C\n0.220583 0.183460 0.523366 C\n0.626007 0.796478 0.559669 C\n0.945254 0.780566 0.544802 C\n0.779416 0.816540 0.476635 C\n0.183459 0.220583 0.023365 C\n0.203521 0.373992 0.940331 C\n0.816539 0.779417 0.976635 C\n0.780565 0.945254 0.044802 C\n0.510168 0.778980 0.630698 N\n0.778980 0.510169 0.130697 N\n0.242397 0.923650 0.900130 N\n0.076350 0.757602 0.599870 N\n0.923649 0.242397 0.400130 N\n0.489830 0.221020 0.369303 N\n0.221019 0.489831 0.869303 N\n0.757602 0.076350 0.099870 N\n0.771161 0.861254 0.363605 O\n0.861253 0.771162 0.863605 O\n0.228838 0.138746 0.636396 O\n0.138746 0.228838 0.136396 O\n0.446342 0.837633 0.147309 F\n0.617501 0.503054 0.858680 F\n0.837632 0.446343 0.647309 F\n0.162366 0.553657 0.352691 F\n0.503053 0.617502 0.358680 F\n0.382497 0.496946 0.141320 F\n0.766600 0.106063 0.641681 F\n0.233399 0.893937 0.358319 F\n0.893936 0.233399 0.858319 F\n0.106063 0.766601 0.141681 F\n0.496945 0.382498 0.641320 F\n0.553656 0.162366 0.852691 F\n",
"nsites": 40,
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"elements": [
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"C",
"N",
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"F"
],
"chemical_system": "Ag-C-F-N-O-Sb",
"density": 2.7870863531520564,
"density_atomic": 0.06664262773853999,
"volume": 600.2164283937391,
"volume_molar": 9.036469545628895,
"formula_full": "Ag2 Sb2 C12 N8 O4 F12",
"formula_reduced": "AgSbC6N4(OF3)2",
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"spacegroup": 15
},
{
"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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"H",
"S",
"Cl",
"O"
],
"chemical_system": "Al-Cl-Cu-H-O-S",
"density": 1.8558898760167009,
"density_atomic": 0.10778230150528464,
"volume": 510.28786017622116,
"volume_molar": 5.587318767455276,
"formula_full": "Al1 Cu1 H28 S2 Cl1 O22",
"formula_reduced": "AlCuH28S2ClO22",
"formula_anonymous": "ABCD2E22F28",
"energy_above_hull": 3.0722593512272725,
"spacegroup": 2
},
{
"id": "jvasp-33324",
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