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{
"count": 55712,
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"results": [
{
"id": "jvasp-63195",
"created_at": "2022-09-04T14:35:46.000551Z",
"updated_at": "2022-09-04T14:35:46.000591Z",
"structure_string": "Ca4 Si4 B4 H4 O20\n1.0\n0.000000 4.842603 0.002245\n7.642604 0.000000 0.000000\n0.000000 -0.033624 -9.706613\nCa Si B H O\n4 4 4 4 20\ndirect\n0.991983 0.393728 0.836445 Ca\n0.008018 0.893728 0.663556 Ca\n0.008018 0.606271 0.163556 Ca\n0.991982 0.106272 0.336445 Ca\n0.529259 0.732419 0.915938 Si\n0.470742 0.232420 0.584062 Si\n0.470741 0.267580 0.084062 Si\n0.529258 0.767580 0.415938 Si\n0.428421 0.911368 0.159027 B\n0.571579 0.411368 0.340973 B\n0.571579 0.088632 0.840973 B\n0.428421 0.588631 0.659027 B\n0.810016 0.535134 0.577367 H\n0.189984 0.035134 0.922633 H\n0.810016 0.964865 0.077367 H\n0.189984 0.464865 0.422633 H\n0.678306 0.335265 0.211203 O\n0.261005 0.413739 0.336686 O\n0.738995 0.913739 0.163314 O\n0.687372 0.588990 0.354290 O\n0.312628 0.088990 0.145711 O\n0.312629 0.411009 0.645711 O\n0.687372 0.911009 0.854289 O\n0.321693 0.835265 0.288798 O\n0.678307 0.164734 0.711203 O\n0.241715 0.095461 0.535979 O\n0.325916 0.697576 0.542363 O\n0.674084 0.197576 0.957637 O\n0.674084 0.302423 0.457637 O\n0.325916 0.802423 0.042364 O\n0.758286 0.904538 0.464022 O\n0.241714 0.404538 0.035979 O\n0.261005 0.086261 0.836686 O\n0.758286 0.595461 0.964022 O\n0.321694 0.664734 0.788797 O\n0.738995 0.586260 0.663314 O\n",
"nsites": 36,
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"elements": [
"Ca",
"Si",
"B",
"H",
"O"
],
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"density": 2.957917246966626,
"density_atomic": 0.10021096849344167,
"volume": 359.24211232781397,
"volume_molar": 6.009462687105075,
"formula_full": "Ca4 Si4 B4 H4 O20",
"formula_reduced": "CaSiBHO5",
"formula_anonymous": "ABCDE5",
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"spacegroup": 14
},
{
"id": "jvasp-98873",
"created_at": "2022-09-04T14:35:40.992739Z",
"updated_at": "2022-09-04T14:35:40.992754Z",
"structure_string": "Fe4 Te4 S8 N8 Cl20\n1.0\n7.308607 0.000000 -0.946326\n0.000000 12.148112 0.000000\n-0.003109 0.000000 12.377628\nFe Te S N Cl\n4 4 8 8 20\ndirect\n0.727501 0.857004 0.461605 Fe\n0.272500 0.357004 0.038395 Fe\n0.272500 0.142996 0.538395 Fe\n0.727500 0.642995 0.961605 Fe\n0.135034 0.939738 0.261077 Te\n0.864966 0.439738 0.238923 Te\n0.864966 0.060262 0.738923 Te\n0.135034 0.560262 0.761077 Te\n0.378838 0.018712 0.158175 S\n0.705945 0.196730 0.914800 S\n0.705945 0.303269 0.414800 S\n0.621163 0.518712 0.341825 S\n0.294055 0.696730 0.585200 S\n0.378838 0.481288 0.658175 S\n0.621162 0.981288 0.841825 S\n0.294055 0.803269 0.085200 S\n0.596677 0.085985 0.920593 N\n0.156478 0.694342 0.671697 N\n0.156478 0.805658 0.171697 N\n0.843522 0.194342 0.828303 N\n0.843522 0.305658 0.328303 N\n0.403323 0.585985 0.579407 N\n0.403323 0.914015 0.079407 N\n0.596677 0.414015 0.420593 N\n0.266300 0.328468 0.861165 Cl\n0.862006 0.496610 0.648960 Cl\n0.467352 0.796574 0.372536 Cl\n0.945433 0.762529 0.396834 Cl\n0.733700 0.828468 0.638835 Cl\n0.236859 0.968362 0.570570 Cl\n0.763141 0.468362 0.929430 Cl\n0.945433 0.737471 0.896834 Cl\n0.236860 0.531638 0.070570 Cl\n0.763141 0.031638 0.429430 Cl\n0.733701 0.671531 0.138835 Cl\n0.137994 0.503390 0.351040 Cl\n0.862006 0.003390 0.148960 Cl\n0.266300 0.171532 0.361165 Cl\n0.054568 0.262529 0.103165 Cl\n0.054568 0.237471 0.603165 Cl\n0.137994 0.996610 0.851040 Cl\n0.532649 0.203426 0.627463 Cl\n0.467352 0.703426 0.872537 Cl\n0.532649 0.296574 0.127463 Cl\n",
"nsites": 44,
"nelements": 5,
"elements": [
"Fe",
"Te",
"S",
"N",
"Cl"
],
"chemical_system": "Cl-Fe-N-S-Te",
"density": 2.7371589828034075,
"density_atomic": 0.040039254096139267,
"volume": 1098.9215706753798,
"volume_molar": 15.040591779107784,
"formula_full": "Fe4 Te4 S8 N8 Cl20",
"formula_reduced": "FeTeS2N2Cl5",
"formula_anonymous": "ABC2D2E5",
"energy_above_hull": 2.0605109185606065,
"spacegroup": 14
},
{
"id": "jvasp-28959",
"created_at": "2022-09-04T14:35:42.660132Z",
"updated_at": "2022-09-04T14:35:42.660158Z",
"structure_string": "Te4 Mo2 W2 Se2 S2\n1.0\n3.404395 -0.000140 0.000163\n-1.702318 2.948570 0.001017\n0.001682 0.013335 35.143388\nTe Mo W Se S\n4 2 2 2 2\ndirect\n0.333174 0.666392 0.728524 Te\n0.666769 0.333365 0.413563 Te\n0.666413 0.332613 0.520327 Te\n0.333804 0.667627 0.621293 Te\n0.333202 0.666270 0.466975 Mo\n0.666567 0.333041 0.270455 Mo\n0.333310 0.666916 0.090581 W\n0.666917 0.333759 0.674970 W\n0.333009 0.665973 0.317367 Se\n0.333436 0.666791 0.223552 Se\n0.666958 0.334139 0.047671 S\n0.666448 0.333121 0.133471 S\n",
"nsites": 12,
"nelements": 5,
"elements": [
"Te",
"Mo",
"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-Te-W",
"density": 6.0817747637456145,
"density_atomic": 0.03401704665804328,
"volume": 352.76431021864204,
"volume_molar": 17.70330276034141,
"formula_full": "Te4 Mo2 W2 Se2 S2",
"formula_reduced": "Te2MoWSeS",
"formula_anonymous": "ABCDE2",
"energy_above_hull": 3.462604133333333,
"spacegroup": 156
},
{
"id": "jvasp-28565",
"created_at": "2022-09-04T14:35:41.223600Z",
"updated_at": "2022-09-04T14:35:41.223613Z",
"structure_string": "Te2 Mo2 W1 Se2 S2\n1.0\n3.354234 0.000000 0.000000\n-1.677117 2.904850 0.000262\n0.000000 0.002719 29.227006\nTe Mo W Se S\n2 2 1 2 2\ndirect\n0.333286 0.666575 0.408805 Te\n0.333404 0.666812 0.278867 Te\n0.333518 0.667036 0.114581 Mo\n0.666679 0.333359 0.343874 Mo\n0.333113 0.666229 0.582526 W\n0.666495 0.332992 0.525263 Se\n0.666399 0.332800 0.639696 Se\n0.666902 0.333806 0.062761 S\n0.666795 0.333591 0.166468 S\n",
"nsites": 9,
"nelements": 5,
"elements": [
"Te",
"Mo",
"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-Te-W",
"density": 4.9737214704070745,
"density_atomic": 0.03160393182123505,
"volume": 284.77469357001956,
"volume_molar": 19.05503655071694,
"formula_full": "Te2 Mo2 W1 Se2 S2",
"formula_reduced": "Te2Mo2W(SeS)2",
"formula_anonymous": "AB2C2D2E2",
"energy_above_hull": 3.666716007407407,
"spacegroup": 156
},
{
"id": "jvasp-99237",
"created_at": "2022-09-04T14:35:42.745015Z",
"updated_at": "2022-09-04T14:35:42.745032Z",
"structure_string": "Ca2 Al4 Si4 H8 O20\n1.0\n2.930471 4.442067 0.000000\n-2.930471 4.442067 0.000000\n0.000000 0.000000 13.231289\nCa Al Si H O\n2 4 4 8 20\ndirect\n0.335752 0.335752 0.250000 Ca\n0.664249 0.664249 0.750000 Ca\n0.000000 0.500000 0.500000 Al\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.983050 0.983050 0.367198 Si\n0.016951 0.016951 0.632802 Si\n0.983050 0.983050 0.132802 Si\n0.016951 0.016951 0.867198 Si\n0.466739 0.466739 0.934650 H\n0.533262 0.533262 0.065350 H\n0.466739 0.466739 0.565350 H\n0.533262 0.533262 0.434650 H\n0.335849 0.335849 0.812847 H\n0.664152 0.664152 0.187154 H\n0.335849 0.335849 0.687154 H\n0.664152 0.664152 0.312847 H\n0.358047 0.358047 0.947399 O\n0.641954 0.641954 0.052601 O\n0.358047 0.358047 0.552601 O\n0.641954 0.641954 0.447399 O\n0.860155 0.860155 0.935746 O\n0.139845 0.139845 0.064254 O\n0.860155 0.860155 0.564254 O\n0.139845 0.139845 0.435746 O\n0.651583 0.112255 0.115728 O\n0.052212 0.052212 0.250000 O\n0.651583 0.112255 0.384272 O\n0.887746 0.348418 0.615728 O\n0.348418 0.887746 0.884272 O\n0.112255 0.651583 0.115728 O\n0.348418 0.887746 0.615728 O\n0.112255 0.651583 0.384272 O\n0.947788 0.947788 0.750000 O\n0.604165 0.604165 0.250000 O\n0.887746 0.348418 0.884272 O\n0.395836 0.395836 0.750000 O\n",
"nsites": 38,
"nelements": 5,
"elements": [
"Ca",
"Al",
"Si",
"H",
"O"
],
"chemical_system": "Al-Ca-H-O-Si",
"density": 3.0295832172314587,
"density_atomic": 0.11031356319032173,
"volume": 344.47260065781194,
"volume_molar": 5.459111813485821,
"formula_full": "Ca2 Al4 Si4 H8 O20",
"formula_reduced": "CaAl2Si2(H2O5)2",
"formula_anonymous": "AB2C2D4E10",
"energy_above_hull": 2.7605883273684206,
"spacegroup": 63
},
{
"id": "jvasp-86189",
"created_at": "2022-09-04T14:35:42.247945Z",
"updated_at": "2022-09-04T14:35:42.247977Z",
"structure_string": "Rb1 Cd1 Ag3 C6 N6\n1.0\n6.870921 0.000000 -0.000000\n-3.435461 5.950392 -0.000000\n-0.000000 0.000000 8.489219\nRb Cd Ag C N\n1 1 3 6 6\ndirect\n0.333333 0.666667 0.000000 Rb\n0.000000 0.000000 0.000000 Cd\n0.508280 0.016559 0.500000 Ag\n0.508280 0.491720 0.500000 Ag\n0.983441 0.491720 0.500000 Ag\n0.986540 0.344130 0.291944 C\n0.357589 0.344130 0.708056 C\n0.986540 0.642410 0.708056 C\n0.655870 0.642410 0.291944 C\n0.655870 0.013460 0.708056 C\n0.357589 0.013460 0.291944 C\n0.990531 0.262515 0.172125 N\n0.737485 0.728016 0.172125 N\n0.737485 0.009469 0.827875 N\n0.271984 0.262515 0.827875 N\n0.271984 0.009469 0.172125 N\n0.990531 0.728016 0.827875 N\n",
"nsites": 17,
"nelements": 5,
"elements": [
"Rb",
"Cd",
"Ag",
"C",
"N"
],
"chemical_system": "Ag-C-Cd-N-Rb",
"density": 3.2418014013845067,
"density_atomic": 0.04898021100017427,
"volume": 347.07894582037454,
"volume_molar": 12.295048626839467,
"formula_full": "Rb1 Cd1 Ag3 C6 N6",
"formula_reduced": "RbCdAg3(CN)6",
"formula_anonymous": "ABC3D6E6",
"energy_above_hull": 4.690197119411764,
"spacegroup": 149
},
{
"id": "jvasp-85675",
"created_at": "2022-09-04T14:35:45.521889Z",
"updated_at": "2022-09-04T14:35:45.521920Z",
"structure_string": "Na3 Mg1 P2 H1 O8\n1.0\n4.640182 0.000239 -2.395549\n-0.159184 6.833922 -0.186110\n0.022154 -0.001581 5.174204\nNa Mg P H O\n3 1 2 1 8\ndirect\n0.295007 0.785545 0.661641 Na\n0.704992 0.214455 0.338358 Na\n0.000000 0.500000 0.000000 Na\n0.000000 0.000000 0.000000 Mg\n0.355243 0.242700 0.660455 P\n0.644757 0.757300 0.339543 P\n0.500000 0.500000 -0.000000 H\n0.217454 0.097851 0.784073 O\n0.782546 0.902149 0.215926 O\n0.683143 0.211565 0.787427 O\n0.316856 0.788435 0.212571 O\n0.313081 0.456541 0.758365 O\n0.686919 0.543459 0.241634 O\n0.791309 0.772090 0.674316 O\n0.208691 0.227910 0.325683 O\n",
"nsites": 15,
"nelements": 5,
"elements": [
"Na",
"Mg",
"P",
"H",
"O"
],
"chemical_system": "H-Mg-Na-O-P",
"density": 2.870175864963189,
"density_atomic": 0.09121965757709546,
"volume": 164.43824059877178,
"volume_molar": 6.601801541417003,
"formula_full": "Na3 Mg1 P2 H1 O8",
"formula_reduced": "Na3MgP2HO8",
"formula_anonymous": "ABC2D3E8",
"energy_above_hull": 1.89819967,
"spacegroup": 2
},
{
"id": "jvasp-97546",
"created_at": "2022-09-04T14:36:04.419386Z",
"updated_at": "2022-09-04T14:36:04.419405Z",
"structure_string": "Cu2 H40 Se4 N4 O28\n1.0\n6.177943 0.000000 -1.728858\n0.000000 12.439054 0.000000\n-0.041080 0.000000 9.195583\nCu H Se N O\n2 40 4 4 28\ndirect\n0.500000 0.500000 -0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.384803 0.629953 0.730076 H\n0.615196 0.129954 0.769923 H\n0.884277 0.419092 0.682315 H\n0.115723 0.919092 0.817685 H\n0.115723 0.580908 0.317685 H\n0.884277 0.080908 0.182315 H\n0.896947 0.293091 0.755963 H\n0.103052 0.793091 0.744036 H\n0.103052 0.706909 0.244036 H\n0.896947 0.206909 0.255963 H\n0.705878 0.323803 0.592836 H\n0.294121 0.823803 0.907163 H\n0.294121 0.676197 0.407163 H\n0.705878 0.176197 0.092837 H\n0.037002 0.812453 0.908354 H\n0.037002 0.687546 0.408354 H\n0.962997 0.187547 0.091645 H\n0.384803 0.870046 0.230077 H\n0.615196 0.370046 0.269923 H\n0.962997 0.312453 0.591645 H\n0.176110 0.593806 0.778316 H\n0.181305 0.449107 0.098672 H\n0.818694 0.949107 0.401328 H\n0.818694 0.550893 0.901327 H\n0.823889 0.093806 0.721683 H\n0.181305 0.050893 0.598672 H\n0.188384 0.359809 0.979056 H\n0.811616 0.859809 0.520943 H\n0.188384 0.140191 0.479056 H\n0.509281 0.317430 0.871615 H\n0.811616 0.640191 0.020944 H\n0.490718 0.682570 0.128384 H\n0.509281 0.182570 0.371615 H\n0.442190 0.409291 0.742774 H\n0.557809 0.909291 0.757225 H\n0.557809 0.590708 0.257226 H\n0.442190 0.090709 0.242774 H\n0.823889 0.406194 0.221683 H\n0.176110 0.906194 0.278317 H\n0.490718 0.817430 0.628384 H\n0.247325 0.130978 0.925982 Se\n0.247325 0.369022 0.425982 Se\n0.752674 0.869022 0.074018 Se\n0.752674 0.630978 0.574018 Se\n0.136863 0.662522 0.342623 N\n0.863136 0.162522 0.157376 N\n0.863136 0.337477 0.657376 N\n0.136863 0.837477 0.842623 N\n0.323992 0.876907 0.317311 O\n0.676007 0.376907 0.182689 O\n0.541132 0.107561 0.345530 O\n0.458867 0.607561 0.154470 O\n0.458867 0.892439 0.654470 O\n0.541132 0.392439 0.845529 O\n0.211113 0.061474 0.498909 O\n0.788887 0.561474 0.001090 O\n0.788887 0.938526 0.501090 O\n0.211113 0.438526 -0.001091 O\n0.290611 0.050662 0.076170 O\n0.709388 0.550662 0.423830 O\n0.709388 0.949338 0.923829 O\n0.290611 0.449338 0.576170 O\n0.915256 0.733960 0.554189 O\n0.915256 0.766039 0.054189 O\n0.084743 0.266039 0.445810 O\n0.117282 0.061074 0.770887 O\n0.882717 0.561074 0.729112 O\n0.882717 0.938926 0.229112 O\n0.117282 0.438926 0.270887 O\n0.479910 0.183784 0.906529 O\n0.520090 0.683784 0.593470 O\n0.520090 0.816215 0.093471 O\n0.479910 0.316216 0.406529 O\n0.323992 0.623093 0.817310 O\n0.084743 0.233960 0.945810 O\n0.676007 0.123093 0.682689 O\n",
"nsites": 78,
"nelements": 5,
"elements": [
"Cu",
"H",
"Se",
"N",
"O"
],
"chemical_system": "Cu-H-N-O-Se",
"density": 2.3228075153812164,
"density_atomic": 0.1105165609963131,
"volume": 705.7765758979971,
"volume_molar": 5.4490844681648225,
"formula_full": "Cu2 H40 Se4 N4 O28",
"formula_reduced": "CuH20Se2(NO7)2",
"formula_anonymous": "AB2C2D14E20",
"energy_above_hull": 3.2332808380341884,
"spacegroup": 14
},
{
"id": "jvasp-88681",
"created_at": "2022-09-04T14:36:08.113246Z",
"updated_at": "2022-09-04T14:36:08.113283Z",
"structure_string": "Sr4 Al8 Si4 N8 O12\n1.0\n4.963386 0.000000 0.000000\n0.000000 8.126617 0.000000\n0.000000 0.000000 11.388207\nSr Al Si N O\n4 8 4 8 12\ndirect\n0.516029 0.043478 0.164768 Sr\n0.016029 0.456522 0.835232 Sr\n0.983972 0.956522 0.664768 Sr\n0.483972 0.543478 0.335232 Sr\n0.016113 0.028611 0.957462 Al\n0.516114 0.471389 0.042538 Al\n0.005676 0.337253 0.162409 Al\n0.483887 0.971390 0.457462 Al\n0.983888 0.528611 0.542538 Al\n0.994325 0.837253 0.337591 Al\n0.494325 0.662747 0.662409 Al\n0.505676 0.162747 0.837591 Al\n0.998389 0.702326 0.074558 Si\n0.501612 0.297675 0.574558 Si\n0.498388 0.797674 0.925442 Si\n0.001612 0.202326 0.425442 Si\n0.171260 0.520080 0.096325 N\n0.671261 0.979920 0.903675 N\n0.787063 0.344404 0.491051 N\n0.828741 0.020080 0.403675 N\n0.212938 0.844404 0.008949 N\n0.328740 0.479920 0.596325 N\n0.287063 0.155596 0.508950 N\n0.712938 0.655596 0.991051 N\n0.452096 0.846639 0.583719 O\n0.652755 0.368593 0.168386 O\n0.152755 0.131407 0.831614 O\n0.347246 0.868593 0.331614 O\n0.131906 0.292210 0.305103 O\n0.868095 0.792210 0.194897 O\n0.047904 0.153361 0.083719 O\n0.547904 0.346639 0.916281 O\n0.368095 0.707791 0.805103 O\n0.952097 0.653362 0.416282 O\n0.847246 0.631407 0.668386 O\n0.631906 0.207790 0.694897 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Sr",
"Al",
"Si",
"N",
"O"
],
"chemical_system": "Al-N-O-Si-Sr",
"density": 3.5525157265824956,
"density_atomic": 0.0783717066957896,
"volume": 459.3494453264732,
"volume_molar": 7.6840750493998495,
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