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{
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"results": [
{
"id": "jvasp-33370",
"created_at": "2022-09-04T14:37:52.832490Z",
"updated_at": "2022-09-04T14:37:52.832525Z",
"structure_string": "Cu2 Si2 H16 O8 F12\n1.0\n6.566126 0.069512 0.000000\n-2.169442 5.883782 0.000000\n0.000000 0.000000 9.311457\nCu Si H O F\n2 2 16 8 12\ndirect\n0.000000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.000000 Si\n0.500000 -0.000000 0.500000 Si\n0.245001 0.295121 0.599394 H\n0.245001 0.795121 0.900607 H\n0.755000 0.704878 0.400606 H\n0.319739 0.558546 0.654307 H\n0.680261 0.941453 0.154306 H\n0.680261 0.441453 0.345694 H\n0.319739 0.058546 0.845694 H\n0.755000 0.204878 0.099394 H\n0.964077 0.213252 0.288645 H\n0.964077 0.713252 0.211355 H\n0.035924 0.786747 0.711356 H\n0.201664 0.894149 0.213662 H\n0.798336 0.605850 0.713662 H\n0.798336 0.105850 0.786339 H\n0.201664 0.394149 0.286339 H\n0.035923 0.286747 0.788645 H\n0.192536 0.418670 0.636097 O\n0.807464 0.081329 0.136097 O\n0.192536 0.918670 0.863903 O\n0.807464 0.581329 0.363903 O\n0.919821 0.684117 0.649726 O\n0.919821 0.184117 0.850274 O\n0.080180 0.315882 0.350274 O\n0.080180 0.815882 0.149726 O\n0.686415 0.213889 0.593165 F\n0.707092 0.930111 0.424075 F\n0.292908 0.569888 0.924075 F\n0.292908 0.069888 0.575925 F\n0.707092 0.430111 0.075925 F\n0.509912 0.181114 0.358706 F\n0.490088 0.318885 0.858706 F\n0.490088 0.818885 0.641295 F\n0.509912 0.681114 0.141294 F\n0.313586 0.786110 0.406835 F\n0.686415 0.713889 0.906835 F\n0.313586 0.286110 0.093165 F\n",
"nsites": 40,
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"density": 2.553601344190086,
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"formula_full": "Cu2 Si2 H16 O8 F12",
"formula_reduced": "CuSiH8(O2F3)2",
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{
"id": "jvasp-46796",
"created_at": "2022-09-04T14:38:04.293644Z",
"updated_at": "2022-09-04T14:38:04.293663Z",
"structure_string": "Li6 Cr2 P2 C2 O14\n1.0\n0.000000 4.944552 0.122823\n6.435871 0.000000 0.000000\n0.000000 -0.960971 -8.526783\nLi Cr P C O\n6 2 2 2 14\ndirect\n0.831180 0.109224 0.929087 Li\n0.262675 0.530968 0.689400 Li\n0.776683 0.767990 0.619872 Li\n0.223317 0.267990 0.380128 Li\n0.737325 0.030968 0.310600 Li\n0.168820 0.609224 0.070913 Li\n0.262393 0.987221 0.738602 Cr\n0.737607 0.487221 0.261398 Cr\n0.245092 0.796662 0.389286 P\n0.754908 0.296662 0.610714 P\n0.664656 0.724817 0.947893 C\n0.335344 0.224817 0.052107 C\n0.493553 0.242839 0.186725 O\n0.133383 0.594128 0.300356 O\n0.118721 0.987018 0.303112 O\n0.838291 0.287310 0.440972 O\n0.562057 0.794283 0.403859 O\n0.437943 0.294283 0.596141 O\n0.903786 0.802806 0.968473 O\n0.881279 0.487018 0.696888 O\n0.866617 0.094128 0.699644 O\n0.506447 0.742839 0.813275 O\n0.433872 0.124733 0.940430 O\n0.566128 0.624733 0.059570 O\n0.161709 0.787310 0.559028 O\n0.096214 0.302806 0.031527 O\n",
"nsites": 26,
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"elements": [
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],
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"density_atomic": 0.09608848878823696,
"volume": 270.5839203830094,
"volume_molar": 6.267286368996598,
"formula_full": "Li6 Cr2 P2 C2 O14",
"formula_reduced": "Li3CrPCO7",
"formula_anonymous": "ABCD3E7",
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"spacegroup": 4
},
{
"id": "jvasp-57071",
"created_at": "2022-09-04T14:37:40.437075Z",
"updated_at": "2022-09-04T14:37:40.437100Z",
"structure_string": "Ba1 Pb2 C2 O6 F2\n1.0\n4.924220 -0.022563 6.705105\n2.181344 4.414768 6.705105\n-0.036502 -0.022563 8.318956\nBa Pb C O F\n1 2 2 6 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.214478 0.214479 0.214478 Pb\n0.785521 0.785523 0.785523 Pb\n0.431161 0.431162 0.431162 C\n0.568838 0.568840 0.568839 C\n0.719179 0.288600 0.288600 O\n0.280820 0.711402 0.711401 O\n0.288599 0.288600 0.719179 O\n0.711400 0.711402 0.280822 O\n0.711400 0.280822 0.711401 O\n0.288599 0.719180 0.288600 O\n0.311364 0.311365 0.311365 F\n0.688635 0.688637 0.688636 F\n",
"nsites": 13,
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"elements": [
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"Pb",
"C",
"O",
"F"
],
"chemical_system": "Ba-C-F-O-Pb",
"density": 6.448689705972522,
"density_atomic": 0.0711320737395269,
"volume": 182.7586251400979,
"volume_molar": 8.466139736136494,
"formula_full": "Ba1 Pb2 C2 O6 F2",
"formula_reduced": "BaPb2C2(O3F)2",
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},
{
"id": "jvasp-45750",
"created_at": "2022-09-04T14:38:03.440113Z",
"updated_at": "2022-09-04T14:38:03.440138Z",
"structure_string": "Na4 Tb2 P2 C2 O14\n1.0\n0.000000 5.034325 -0.005768\n6.990519 0.000000 0.000000\n0.000000 -0.149542 -9.413625\nTb Na P C O\n2 4 2 2 14\ndirect\n0.771580 0.750000 0.377073 Tb\n0.228419 0.250000 0.622927 Tb\n0.234750 0.488079 0.207315 Na\n0.234750 0.011922 0.207315 Na\n0.765249 0.511922 0.792685 Na\n0.765249 0.988079 0.792685 Na\n0.697042 0.250000 0.410360 P\n0.302957 0.750000 0.589640 P\n0.733264 0.750000 0.083915 C\n0.266735 0.250000 0.916084 C\n0.470149 0.250000 0.828735 O\n0.180287 0.931416 0.654280 O\n0.180287 0.568584 0.654280 O\n0.750260 0.250000 0.575720 O\n0.610709 0.750000 0.608377 O\n0.389291 0.250000 0.391623 O\n0.965505 0.750000 0.148186 O\n0.819712 0.431416 0.345720 O\n0.819712 0.068584 0.345720 O\n0.529851 0.750000 0.171265 O\n0.034494 0.250000 0.851814 O\n0.297266 0.250000 0.049072 O\n0.249740 0.750000 0.424280 O\n0.702733 0.750000 0.950928 O\n",
"nsites": 24,
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"elements": [
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"O"
],
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"density": 3.6076762134938343,
"density_atomic": 0.07244289112078678,
"volume": 331.29544705751584,
"volume_molar": 8.312949230531201,
"formula_full": "Na4 Tb2 P2 C2 O14",
"formula_reduced": "Na2TbPCO7",
"formula_anonymous": "ABCD2E7",
"energy_above_hull": 2.4268697,
"spacegroup": 11
},
{
"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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"elements": [
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],
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"density": 3.4093729731275126,
"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-45969",
"created_at": "2022-09-04T14:38:01.616308Z",
"updated_at": "2022-09-04T14:38:01.616327Z",
"structure_string": "Li6 Mg2 P2 C2 O14\n1.0\n0.000000 4.942839 0.115693\n6.378307 0.000000 0.000000\n0.000000 -0.653872 -8.335854\nLi Mg P C O\n6 2 2 2 14\ndirect\n0.208772 0.750000 0.103493 Li\n0.734817 0.982330 0.269846 Li\n0.734817 0.517671 0.269846 Li\n0.265184 0.482330 0.730154 Li\n0.265184 0.017671 0.730154 Li\n0.791229 0.250000 0.896507 Li\n0.208503 0.250000 0.335745 Mg\n0.791498 0.750000 0.664255 Mg\n0.731626 0.250000 0.588275 P\n0.268374 0.750000 0.411725 P\n0.318515 0.250000 0.040632 C\n0.681485 0.750000 0.959368 C\n0.497580 0.750000 0.835976 O\n0.835380 0.060537 0.693392 O\n0.835380 0.439464 0.693392 O\n0.414528 0.250000 0.563689 O\n0.162063 0.750000 0.577971 O\n0.837937 0.250000 0.422029 O\n0.066775 0.250000 0.068571 O\n0.164620 0.560537 0.306608 O\n0.164620 0.939464 0.306608 O\n0.502420 0.250000 0.164023 O\n0.609783 0.750000 0.104524 O\n0.390218 0.250000 0.895476 O\n0.585473 0.750000 0.436311 O\n0.933226 0.750000 0.931428 O\n",
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"elements": [
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],
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"density_atomic": 0.0991150178661446,
"volume": 262.3214983940491,
"volume_molar": 6.075911491165684,
"formula_full": "Li6 Mg2 P2 C2 O14",
"formula_reduced": "Li3MgPCO7",
"formula_anonymous": "ABCD3E7",
"energy_above_hull": 2.3801022346153844,
"spacegroup": 11
},
{
"id": "jvasp-28985",
"created_at": "2022-09-04T14:37:40.424455Z",
"updated_at": "2022-09-04T14:37:40.424481Z",
"structure_string": "Te2 Mo2 W2 Se4 S2\n1.0\n3.346383 0.000000 0.000000\n-1.673191 2.898356 0.000886\n0.000000 0.011349 38.429389\nTe Mo W Se S\n2 2 2 4 2\ndirect\n0.667182 0.334365 0.420163 Te\n0.666771 0.333541 0.519055 Te\n0.333603 0.667206 0.469631 Mo\n0.667229 0.334458 0.280847 Mo\n0.333837 0.667675 0.093759 W\n0.665374 0.330747 0.658723 W\n0.333697 0.667395 0.324195 Se\n0.331793 0.663586 0.702155 Se\n0.334029 0.668061 0.237439 Se\n0.332096 0.664194 0.615137 Se\n0.667349 0.334699 0.054197 S\n0.667040 0.334082 0.133448 S\n",
"nsites": 12,
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],
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"density": 5.322651758983572,
"density_atomic": 0.032195148480548164,
"volume": 372.7269655939069,
"volume_molar": 18.705118765451537,
"formula_full": "Te2 Mo2 W2 Se4 S2",
"formula_reduced": "TeMoWSe2S",
"formula_anonymous": "ABCDE2",
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"spacegroup": 156
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{
"id": "jvasp-25774",
"created_at": "2022-09-04T14:38:00.533580Z",
"updated_at": "2022-09-04T14:38:00.533607Z",
"structure_string": "Li8 Ga6 Si6 Br2 O24\n1.0\n8.595617 0.000000 0.000000\n-0.000000 8.595617 -0.000000\n-0.000000 0.000000 8.595617\nLi Ga Si Br O\n8 6 6 2 24\ndirect\n0.323225 0.323225 0.676775 Li\n0.176775 0.823226 0.823226 Li\n0.323225 0.676775 0.323225 Li\n0.823226 0.176775 0.823226 Li\n0.176775 0.176775 0.176775 Li\n0.676775 0.676775 0.676775 Li\n0.676775 0.323225 0.323225 Li\n0.823226 0.823226 0.176775 Li\n0.750000 0.500000 0.000000 Ga\n0.000000 0.250000 0.500000 Ga\n0.500000 0.000000 0.250000 Ga\n0.000000 0.750000 0.500000 Ga\n0.250000 0.500000 0.000000 Ga\n0.500000 0.000000 0.750000 Ga\n0.750000 0.000000 0.500000 Si\n0.250000 0.000000 0.500000 Si\n0.000000 0.500000 0.750000 Si\n0.500000 0.250000 0.000000 Si\n0.500000 0.750000 0.000000 Si\n0.000000 0.500000 0.250000 Si\n0.000000 0.000000 0.000000 Br\n0.500000 0.500000 0.500000 Br\n0.645955 0.900474 0.626538 O\n0.626538 0.354045 0.099526 O\n0.873462 0.400474 0.854046 O\n0.099526 0.626538 0.354045 O\n0.354045 0.099526 0.626538 O\n0.126538 0.400474 0.145955 O\n0.626538 0.645955 0.900474 O\n0.126538 0.599526 0.854046 O\n0.373462 0.645955 0.099526 O\n0.145955 0.873462 0.599526 O\n0.873462 0.599526 0.145955 O\n0.900474 0.626538 0.645955 O\n0.145955 0.126538 0.400474 O\n0.599526 0.854046 0.126538 O\n0.354045 0.900474 0.373462 O\n0.373462 0.354045 0.900474 O\n0.645955 0.099526 0.373462 O\n0.400474 0.145955 0.126538 O\n0.854046 0.873462 0.400474 O\n0.099526 0.373462 0.645955 O\n0.400474 0.854046 0.873462 O\n0.900474 0.373462 0.354045 O\n0.599526 0.145955 0.873462 O\n0.854046 0.126538 0.599526 O\n",
"nsites": 46,
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"elements": [
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],
"chemical_system": "Br-Ga-Li-O-Si",
"density": 3.10145737564031,
"density_atomic": 0.07243136392209956,
"volume": 635.083995511576,
"volume_molar": 8.314272207378085,
"formula_full": "Li8 Ga6 Si6 Br2 O24",
"formula_reduced": "Li4Ga3Si3BrO12",
"formula_anonymous": "AB3C3D4E12",
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"spacegroup": 218
},
{
"id": "jvasp-86732",
"created_at": "2022-09-04T14:37:40.615739Z",
"updated_at": "2022-09-04T14:37:40.615760Z",
"structure_string": "K2 Hg2 C4 I2 N4\n1.0\n4.376854 -0.000000 -0.000000\n-2.188426 8.052063 0.000000\n-0.000000 0.000000 9.705000\nK Hg C I N\n2 2 4 2 4\ndirect\n0.764227 0.528457 0.750000 K\n0.235771 0.471543 0.250000 K\n0.000000 0.000000 0.000000 Hg\n0.000000 0.000000 0.500000 Hg\n0.877191 0.754386 0.057055 C\n0.122807 0.245614 0.942945 C\n0.122807 0.245614 0.557055 C\n0.877191 0.754386 0.442945 C\n0.553768 0.107538 0.250000 I\n0.446230 0.892462 0.750000 I\n0.807133 0.614270 0.087485 N\n0.192865 0.385730 0.587485 N\n0.807133 0.614270 0.412514 N\n0.192865 0.385730 0.912514 N\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "C-Hg-I-K-N",
"density": 4.064827836205717,
"density_atomic": 0.0409320288730136,
"volume": 342.03044377382844,
"volume_molar": 14.712539118651861,
"formula_full": "K2 Hg2 C4 I2 N4",
"formula_reduced": "KHgC2IN2",
"formula_anonymous": "ABCD2E2",
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{
"id": "jvasp-21594",
"created_at": "2022-09-04T14:37:59.680228Z",
"updated_at": "2022-09-04T14:37:59.680257Z",
"structure_string": "Ba2 Nd2 Cu2 B2 O10\n1.0\n5.547599 -0.000000 0.000000\n-0.000000 5.547599 -0.000000\n-0.000000 -0.000000 7.577454\nBa Nd Cu B O\n2 2 2 2 10\ndirect\n0.500000 0.500000 0.510070 Ba\n0.000000 0.000000 0.510070 Ba\n0.500000 0.500000 0.003490 Nd\n0.000000 0.000000 0.003490 Nd\n0.000000 0.500000 0.780683 Cu\n0.500000 0.000000 0.780683 Cu\n0.500000 0.000000 0.266151 B\n0.000000 0.500000 0.266151 B\n0.247650 0.252350 0.797348 O\n0.252350 0.752350 0.797348 O\n0.655437 0.844563 0.178273 O\n0.844563 0.344563 0.178273 O\n0.344563 0.155437 0.178273 O\n0.000000 0.500000 0.449761 O\n0.155437 0.655437 0.178273 O\n0.752350 0.747650 0.797348 O\n0.500000 0.000000 0.449761 O\n0.747650 0.247650 0.797348 O\n",
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"elements": [
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{
"id": "jvasp-55825",
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"updated_at": "2022-09-04T14:38:03.297186Z",
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{
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