HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 55712,
"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-nsites&page=47",
"previous": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-nsites&page=45",
"results": [
{
"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-112028",
"created_at": "2022-09-04T14:38:43.421220Z",
"updated_at": "2022-09-04T14:38:43.421242Z",
"structure_string": "Ca2 H20 C14 O8\n1.0\n4.368025 -0.069543 -0.255811\n-1.232684 7.456182 -0.863200\n0.016742 0.137382 11.305441\nCa H C O\n2 20 14 8\ndirect\n0.927212 0.500243 0.819485 Ca\n0.927212 0.000243 0.819485 Ca\n0.192594 0.078427 0.398203 H\n0.190466 0.807368 0.443804 H\n0.190466 0.307368 0.443803 H\n0.735025 0.840392 0.541675 H\n0.735024 0.340393 0.541675 H\n0.736823 0.114912 0.498693 H\n0.736824 0.614912 0.498693 H\n0.669459 0.667525 0.287188 H\n0.669458 0.167526 0.287188 H\n0.192595 0.578427 0.398203 H\n0.668959 0.394211 0.334348 H\n0.668960 0.894211 0.334348 H\n0.659316 0.745855 0.073616 H\n0.658073 0.969401 0.128543 H\n0.658072 0.469401 0.128543 H\n0.659316 0.245855 0.073616 H\n0.145377 0.869588 0.220257 H\n0.159577 0.145465 0.167351 H\n0.159577 0.645465 0.167351 H\n0.145377 0.369588 0.220257 H\n0.503705 0.840762 0.098372 C\n0.503705 0.340762 0.098372 C\n0.306159 0.776613 0.198238 C\n0.306159 0.276613 0.198238 C\n0.513596 0.763566 0.309558 C\n0.513595 0.263566 0.309558 C\n0.342862 0.711028 0.418813 C\n0.579465 0.709448 0.523117 C\n0.579465 0.209449 0.523117 C\n0.329898 0.861774 0.982906 C\n0.329898 0.361774 0.982906 C\n0.464088 0.657254 0.640811 C\n0.464087 0.157254 0.640811 C\n0.342861 0.211029 0.418813 C\n0.657579 0.214098 0.733134 O\n0.204928 0.056483 0.646006 O\n0.204929 0.556482 0.646006 O\n0.453669 0.475602 0.916288 O\n0.453670 0.975602 0.916288 O\n0.059453 0.268122 0.952427 O\n0.059453 0.768122 0.952427 O\n0.657580 0.714097 0.733134 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Ca",
"H",
"C",
"O"
],
"chemical_system": "C-Ca-H-O",
"density": 1.7897878127976212,
"density_atomic": 0.11962059767186516,
"volume": 367.82962847834716,
"volume_molar": 5.0343677236252535,
"formula_full": "Ca2 H20 C14 O8",
"formula_reduced": "CaH10C7O4",
"formula_anonymous": "AB4C7D10",
"energy_above_hull": 4.423175655454545,
"spacegroup": 1
},
{
"id": "jvasp-98746",
"created_at": "2022-09-04T14:36:14.257866Z",
"updated_at": "2022-09-04T14:36:14.257885Z",
"structure_string": "Ho4 B28 Mo12\n1.0\n3.098765 -0.000000 0.000000\n-0.000000 11.025176 0.000000\n0.000000 0.000000 12.906663\nHo B Mo\n4 28 12\ndirect\n0.750001 0.949629 0.308291 Ho\n0.250000 0.050372 0.691709 Ho\n0.750001 0.449629 0.191709 Ho\n0.250000 0.550372 0.808291 Ho\n0.250000 0.314760 0.067191 B\n0.750001 0.185240 0.567191 B\n0.250000 0.814761 0.432809 B\n0.750001 0.567945 0.383921 B\n0.250000 0.432055 0.616079 B\n0.750001 0.067945 0.116079 B\n0.250000 0.932055 0.883921 B\n0.750001 0.537394 0.981655 B\n0.750001 0.037393 0.518345 B\n0.750001 0.685240 0.932808 B\n0.250000 0.962607 0.481655 B\n0.750001 0.751127 0.173580 B\n0.250000 0.248873 0.826420 B\n0.750001 0.251127 0.326420 B\n0.250000 0.748873 0.673580 B\n0.750001 0.731145 0.418266 B\n0.250000 0.268855 0.581734 B\n0.250000 0.462607 0.018345 B\n0.250000 0.835232 0.167623 B\n0.250000 0.335232 0.332376 B\n0.750001 0.231145 0.081734 B\n0.750001 0.164768 0.832376 B\n0.750001 0.510016 0.638319 B\n0.250000 0.489985 0.361681 B\n0.250000 0.768855 0.918266 B\n0.250000 0.989985 0.138319 B\n0.750001 0.664768 0.667623 B\n0.750001 0.010016 0.861681 B\n0.250000 0.617543 0.526955 Mo\n0.750001 0.382458 0.473045 Mo\n0.250000 0.117543 0.973045 Mo\n0.250000 0.660021 0.064834 Mo\n0.750001 0.339979 0.935166 Mo\n0.250000 0.160021 0.435166 Mo\n0.750001 0.839979 0.564834 Mo\n0.250000 0.685142 0.297527 Mo\n0.750001 0.314858 0.702473 Mo\n0.250000 0.185142 0.202473 Mo\n0.750001 0.814858 0.797527 Mo\n0.750001 0.882458 0.026955 Mo\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Ho",
"B",
"Mo"
],
"chemical_system": "B-Ho-Mo",
"density": 7.959874271260049,
"density_atomic": 0.09978483254990585,
"volume": 440.94877824236545,
"volume_molar": 6.035126387558069,
"formula_full": "Ho4 B28 Mo12",
"formula_reduced": "HoB7Mo3",
"formula_anonymous": "AB3C7",
"energy_above_hull": 5.528161031818181,
"spacegroup": 62
},
{
"id": "jvasp-87189",
"created_at": "2022-09-04T14:35:45.418599Z",
"updated_at": "2022-09-04T14:35:45.418629Z",
"structure_string": "Sr2 Fe6 P8 O28\n1.0\n6.986202 0.000000 -2.839092\n0.000000 7.688302 0.000000\n0.045940 0.000000 9.679532\nSr Fe P O\n2 6 8 28\ndirect\n0.500000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 Sr\n0.819123 0.129500 0.472656 Fe\n0.819123 0.370499 0.972656 Fe\n0.180877 0.870499 0.527344 Fe\n0.000000 0.000000 0.000000 Fe\n0.180877 0.629500 0.027344 Fe\n-0.000000 0.500000 0.500000 Fe\n0.598073 0.058363 0.700044 P\n0.401926 0.558363 0.799956 P\n0.401926 0.941637 0.299956 P\n0.598073 0.441637 0.200044 P\n0.116588 0.293839 0.807095 P\n0.883412 0.706160 0.192905 P\n0.116588 0.206160 0.307095 P\n0.883412 0.793839 0.692904 P\n-0.007571 0.784985 0.861716 O\n0.028682 0.422090 0.884905 O\n0.028682 0.077910 0.384905 O\n0.971317 0.577908 0.115095 O\n0.007571 0.284985 0.638284 O\n0.971317 0.922090 0.615095 O\n0.840508 0.620443 0.610989 O\n0.394553 0.017638 0.688212 O\n0.159492 0.120443 0.889011 O\n0.159492 0.379557 0.389011 O\n0.840508 0.879557 0.110989 O\n0.279423 0.612244 0.637584 O\n0.720577 0.112244 0.862416 O\n0.720577 0.387756 0.362416 O\n0.279423 0.887755 0.137584 O\n0.622422 0.183997 0.587123 O\n0.007571 0.215015 0.138284 O\n0.377577 0.683997 0.912876 O\n0.622422 0.316002 0.087124 O\n0.677442 0.869571 0.675504 O\n0.322557 0.369571 0.824495 O\n0.322557 0.130428 0.324496 O\n0.677442 0.630428 0.175504 O\n0.394553 0.482362 0.188212 O\n0.605447 0.982362 0.311788 O\n0.605447 0.517638 0.811788 O\n0.377578 0.816002 0.412876 O\n-0.007571 0.715014 0.361716 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Sr",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-O-P-Sr",
"density": 3.844710381121423,
"density_atomic": 0.08446755178343023,
"volume": 520.91008998122,
"volume_molar": 7.129531557207211,
"formula_full": "Sr2 Fe6 P8 O28",
"formula_reduced": "SrFe3(P2O7)2",
"formula_anonymous": "AB3C4D14",
"energy_above_hull": 3.101226536818182,
"spacegroup": 14
},
{
"id": "jvasp-97448",
"created_at": "2022-09-04T14:36:14.398992Z",
"updated_at": "2022-09-04T14:36:14.399028Z",
"structure_string": "Sb4 S4 Br12 F24\n1.0\n8.038151 0.000000 0.000000\n0.000000 9.036977 0.000000\n0.000000 0.000000 12.546583\nSb S Br F\n4 4 12 24\ndirect\n0.313699 0.965518 0.185355 Sb\n0.686301 0.465518 0.314645 Sb\n0.186301 0.034483 0.685355 Sb\n0.813699 0.534483 0.814645 Sb\n0.644629 0.024956 0.476025 S\n0.355371 0.524956 0.023975 S\n0.144629 0.475045 0.523975 S\n0.855371 0.975045 0.976024 S\n0.208996 0.315360 0.399089 Br\n0.708996 0.184640 0.600910 Br\n0.640395 0.813041 0.562250 Br\n0.791004 0.815360 0.100910 Br\n0.133188 0.503558 0.127549 Br\n0.859605 0.186960 0.062250 Br\n0.866812 0.003558 0.372451 Br\n0.633188 0.996443 0.872451 Br\n0.140395 0.686960 0.437750 Br\n0.366812 0.496442 0.627549 Br\n0.291004 0.684640 0.899089 Br\n0.359605 0.313041 0.937750 Br\n0.220216 0.155345 0.222906 F\n0.302230 0.027851 0.551325 F\n0.900720 0.726375 0.850937 F\n0.400720 0.773626 0.149063 F\n0.619663 0.625178 0.750470 F\n0.802230 0.472149 0.448674 F\n0.002009 0.437720 0.875965 F\n0.697770 0.527851 0.948674 F\n0.497991 0.562280 0.375965 F\n0.119663 0.874822 0.249530 F\n0.921748 0.548090 0.678793 F\n0.720216 0.344655 0.777094 F\n0.880337 0.374822 0.250470 F\n0.197770 0.972150 0.051326 F\n0.779783 0.655345 0.277094 F\n0.421748 0.951911 0.321207 F\n0.279784 0.844655 0.722906 F\n0.099280 0.226375 0.649062 F\n0.599280 0.273625 0.350937 F\n0.380337 0.125178 0.749530 F\n0.078252 0.048089 0.821207 F\n0.578251 0.451911 0.178793 F\n-0.002009 0.937720 0.624035 F\n0.502009 0.062280 0.124035 F\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Sb",
"S",
"Br",
"F"
],
"chemical_system": "Br-F-S-Sb",
"density": 3.698825112613739,
"density_atomic": 0.04827784490806591,
"volume": 911.3911377731943,
"volume_molar": 12.473922088833474,
"formula_full": "Sb4 S4 Br12 F24",
"formula_reduced": "SbS(BrF2)3",
"formula_anonymous": "ABC3D6",
"energy_above_hull": 0.1229509190909092,
"spacegroup": 19
},
{
"id": "jvasp-87198",
"created_at": "2022-09-04T14:36:03.794445Z",
"updated_at": "2022-09-04T14:36:03.794463Z",
"structure_string": "Ba4 V8 Cd4 O28\n1.0\n5.755142 -0.000000 0.000000\n0.000000 7.458863 0.000000\n0.000000 0.000000 15.515453\nBa V Cd O\n4 8 4 28\ndirect\n0.250000 0.142707 0.287874 Ba\n0.250000 0.357292 0.787874 Ba\n0.750000 0.857292 0.712126 Ba\n0.750000 0.642707 0.212126 Ba\n0.750000 0.304478 0.440222 V\n0.250000 0.804477 0.059778 V\n0.750000 0.195522 0.940222 V\n0.250000 0.695522 0.559778 V\n0.750000 0.164465 0.141744 V\n0.250000 0.835534 0.858256 V\n0.250000 0.664465 0.358256 V\n0.750000 0.335534 0.641744 V\n0.250000 0.119586 0.551129 Cd\n0.750000 0.880414 0.448871 Cd\n0.750000 0.619586 0.948871 Cd\n0.250000 0.380414 0.051129 Cd\n0.488998 0.698350 0.848666 O\n0.250000 0.979489 0.775015 O\n0.750000 0.020511 0.224984 O\n0.750000 0.479489 0.724984 O\n0.250000 0.520511 0.275015 O\n0.988998 0.301649 0.151334 O\n0.250000 0.920964 0.151439 O\n0.011002 0.698350 0.848666 O\n0.750000 0.079036 0.848560 O\n0.750000 0.420964 0.348561 O\n0.250000 0.579035 0.651439 O\n0.990424 0.337087 0.942200 O\n0.490425 0.662913 0.057800 O\n0.009575 0.837087 0.557800 O\n0.509575 0.162913 0.442200 O\n0.009575 0.662913 0.057800 O\n0.511002 0.198351 0.651334 O\n0.509575 0.337087 0.942200 O\n0.490425 0.837087 0.557800 O\n0.250000 0.942837 0.964044 O\n0.750000 0.057162 0.035956 O\n0.750000 0.442838 0.535956 O\n0.250000 0.557162 0.464044 O\n0.488998 0.801649 0.348666 O\n0.988998 0.198351 0.651334 O\n0.511002 0.301649 0.151334 O\n0.990424 0.162913 0.442200 O\n0.011002 0.801649 0.348666 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Ba",
"V",
"Cd",
"O"
],
"chemical_system": "Ba-Cd-O-V",
"density": 4.623545327979813,
"density_atomic": 0.06606319025422,
"volume": 666.028991798339,
"volume_molar": 9.115728042842006,
"formula_full": "Ba4 V8 Cd4 O28",
"formula_reduced": "BaV2CdO7",
"formula_anonymous": "ABC2D7",
"energy_above_hull": 2.348647147272727,
"spacegroup": 62
},
{
"id": "jvasp-25612",
"created_at": "2022-09-04T14:37:48.977639Z",
"updated_at": "2022-09-04T14:37:48.977662Z",
"structure_string": "Nd12 Nb4 O28\n1.0\n7.663464 0.000000 0.000000\n0.000000 7.691680 0.000000\n0.000000 0.000000 11.008165\nNd Nb O\n12 4 28\ndirect\n0.487590 0.290434 0.250000 Nd\n0.749253 0.546586 0.475322 Nd\n0.250746 0.453414 0.524677 Nd\n0.987590 0.209565 0.250000 Nd\n0.750746 0.046586 0.975322 Nd\n0.750746 0.046586 0.524677 Nd\n0.512409 0.709565 0.750000 Nd\n0.250746 0.453414 0.975322 Nd\n0.012409 0.790434 0.750000 Nd\n0.249254 0.953414 0.024678 Nd\n0.749253 0.546586 0.024678 Nd\n0.249254 0.953414 0.475322 Nd\n0.504074 0.247309 0.750000 Nb\n0.004075 0.252691 0.750000 Nb\n0.495925 0.752691 0.250000 Nb\n0.995925 0.747309 0.250000 Nb\n0.247299 0.333504 0.750000 O\n0.044739 0.591510 0.386391 O\n0.538010 0.449533 0.873360 O\n0.256514 0.727128 0.882255 O\n0.756513 0.772872 0.882255 O\n0.461989 0.550467 0.126640 O\n0.747298 0.166496 0.750000 O\n0.544739 0.908490 0.113609 O\n0.243486 0.227128 0.117745 O\n0.955260 0.408490 0.613608 O\n0.044739 0.591510 0.113609 O\n0.544739 0.908490 0.386391 O\n0.955260 0.408490 0.886391 O\n0.256514 0.727128 0.617744 O\n0.455261 0.091510 0.886391 O\n0.743486 0.272872 0.117745 O\n0.455261 0.091510 0.613608 O\n0.243486 0.227128 0.382255 O\n0.461989 0.550467 0.373360 O\n0.252701 0.833504 0.250000 O\n0.756513 0.772872 0.617744 O\n0.961989 0.949533 0.373360 O\n0.538010 0.449533 0.626640 O\n0.752701 0.666496 0.250000 O\n0.961989 0.949533 0.126640 O\n0.038011 0.050467 0.626640 O\n0.743486 0.272872 0.382255 O\n0.038011 0.050467 0.873360 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Nd",
"Nb",
"O"
],
"chemical_system": "Nb-Nd-O",
"density": 6.527025829314392,
"density_atomic": 0.06780963653779794,
"volume": 648.8753257875649,
"volume_molar": 8.880951244508122,
"formula_full": "Nd12 Nb4 O28",
"formula_reduced": "Nd3NbO7",
"formula_anonymous": "AB3C7",
"energy_above_hull": 2.6885416727272724,
"spacegroup": 62
},
{
"id": "jvasp-89763",
"created_at": "2022-09-04T14:35:40.900985Z",
"updated_at": "2022-09-04T14:35:40.901006Z",
"structure_string": "Tl2 H12 N6 O24\n1.0\n5.995813 3.461684 3.454446\n-5.995813 3.461684 3.454446\n-0.000000 -6.923369 3.454446\nTl H N O\n2 12 6 24\ndirect\n0.754858 0.754858 0.754859 Tl\n0.245143 0.245143 0.245143 Tl\n0.638800 0.325737 0.373989 H\n0.373988 0.638800 0.325738 H\n0.325737 0.373988 0.638801 H\n0.361201 0.674264 0.626014 H\n0.626013 0.361201 0.674265 H\n0.674264 0.626013 0.361202 H\n0.155830 0.590519 0.302974 H\n0.302973 0.155830 0.590520 H\n0.409482 0.697027 0.844172 H\n0.844171 0.409482 0.697028 H\n0.697027 0.844171 0.409482 H\n0.590519 0.302973 0.155831 H\n0.337738 0.894398 0.132446 N\n0.894398 0.132445 0.337739 N\n0.132445 0.337738 0.894399 N\n0.662262 0.105602 0.867556 N\n0.867556 0.662263 0.105603 N\n0.105602 0.867555 0.662263 N\n0.700211 0.651577 0.063551 O\n0.352448 0.271803 0.557765 O\n0.442237 0.647552 0.728199 O\n0.728198 0.442237 0.647553 O\n0.647552 0.728198 0.442238 O\n0.936451 0.299790 0.348424 O\n0.348424 0.936451 0.299791 O\n0.299790 0.348424 0.936452 O\n0.063550 0.700211 0.651578 O\n0.651577 0.063550 0.700212 O\n0.005634 0.035142 0.292749 O\n0.632048 0.250775 0.944374 O\n0.035142 0.292748 0.005634 O\n0.994367 0.964859 0.707254 O\n0.707252 0.994367 0.964860 O\n0.964859 0.707252 0.994368 O\n0.749226 0.055628 0.367953 O\n0.367953 0.749226 0.055629 O\n0.055628 0.367953 0.749226 O\n0.250775 0.944373 0.632049 O\n0.271803 0.557764 0.352449 O\n0.944373 0.632048 0.250776 O\n0.292748 0.005634 0.035142 O\n0.557764 0.352448 0.271804 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Tl",
"H",
"N",
"O"
],
"chemical_system": "H-N-O-Tl",
"density": 3.4310795222071966,
"density_atomic": 0.1022792361504588,
"volume": 430.19484360709737,
"volume_molar": 5.887940687336651,
"formula_full": "Tl2 H12 N6 O24",
"formula_reduced": "TlH6(NO4)3",
"formula_anonymous": "AB3C6D12",
"energy_above_hull": 3.3889851977272727,
"spacegroup": 148
},
{
"id": "jvasp-96934",
"created_at": "2022-09-04T14:36:02.521308Z",
"updated_at": "2022-09-04T14:36:02.521337Z",
"structure_string": "Na4 P4 H16 O20\n1.0\n7.345215 0.000000 0.000000\n0.000000 7.563727 0.000000\n0.000000 0.000000 7.823493\nNa P H O\n4 4 16 20\ndirect\n0.981331 0.502003 0.485345 Na\n0.481331 0.997998 0.985345 Na\n0.981331 0.002003 0.014655 Na\n0.481331 0.497998 0.514654 Na\n0.746531 0.375158 0.876696 P\n0.246531 0.124842 0.376696 P\n0.746531 0.875158 0.623304 P\n0.246531 0.624842 0.123304 P\n0.458710 0.448548 0.891001 H\n0.850122 0.210538 0.658174 H\n0.850122 0.710538 0.841826 H\n0.958710 0.051453 0.391001 H\n0.209840 0.694720 0.771179 H\n0.958710 0.551453 0.108998 H\n0.722577 0.720921 0.090445 H\n0.222577 0.779079 0.590445 H\n0.722577 0.220921 0.409555 H\n0.709841 0.305280 0.228821 H\n0.222577 0.279079 0.909555 H\n0.350122 0.289462 0.158174 H\n0.350122 0.789462 0.341826 H\n0.709841 0.805281 0.271179 H\n0.209840 0.194720 0.728821 H\n0.458710 0.948548 0.608998 H\n0.733884 0.721083 0.501668 O\n0.827623 0.544552 0.954884 O\n0.864641 0.333501 0.712948 O\n0.553591 0.425368 0.797408 O\n0.364641 0.166499 0.212948 O\n0.327622 0.955449 0.454884 O\n0.211455 0.663696 0.648112 O\n0.553591 0.925368 0.702592 O\n0.233884 0.278917 0.498331 O\n0.827623 0.044552 0.545115 O\n0.053591 0.074633 0.297408 O\n0.711455 0.336304 0.351888 O\n0.733884 0.221083 -0.001668 O\n0.864641 0.833501 0.787052 O\n0.211455 0.163696 0.851887 O\n0.053591 0.574633 0.202592 O\n0.233884 0.778917 0.001668 O\n0.364641 0.666500 0.287052 O\n0.711455 0.836304 0.148112 O\n0.327622 0.455449 0.045116 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Na",
"P",
"H",
"O"
],
"chemical_system": "H-Na-O-P",
"density": 2.1087391381869156,
"density_atomic": 0.1012305555851219,
"volume": 434.65137325065507,
"volume_molar": 5.948935798278963,
"formula_full": "Na4 P4 H16 O20",
"formula_reduced": "NaPH4O5",
"formula_anonymous": "ABC4D5",
"energy_above_hull": 2.5601783636363638,
"spacegroup": 33
},
{
"id": "jvasp-99314",
"created_at": "2022-09-04T14:36:32.280374Z",
"updated_at": "2022-09-04T14:36:32.280405Z",
"structure_string": "Ca4 Cu4 P8 O28\n1.0\n5.249704 0.000000 -0.115806\n0.000000 8.063472 0.000000\n0.016553 0.000000 12.304961\nCa Cu P O\n4 4 8 28\ndirect\n0.786985 0.179746 0.777623 Ca\n0.713013 0.679746 0.722376 Ca\n0.286986 0.320254 0.277623 Ca\n0.213013 0.820254 0.222376 Ca\n0.796424 0.139439 0.110661 Cu\n0.703575 0.639439 0.389338 Cu\n0.203575 0.860561 0.889338 Cu\n0.296424 0.360561 0.610661 Cu\n0.756676 0.526584 0.161959 P\n0.743322 0.026585 0.338040 P\n0.243322 0.473415 0.838041 P\n0.312286 0.201012 0.986335 P\n0.187713 0.701011 0.513665 P\n0.687713 0.798988 0.013665 P\n0.812286 0.298988 0.486335 P\n0.256677 0.973415 0.661959 P\n0.348863 0.604351 0.599611 O\n0.431669 0.375255 0.768001 O\n0.068330 0.875255 0.731999 O\n0.568329 0.624745 0.231999 O\n0.931669 0.124745 0.268000 O\n0.151136 0.104351 0.900389 O\n0.718640 0.319682 0.600672 O\n0.154411 0.150229 0.654160 O\n0.781358 0.819682 0.899327 O\n0.281359 0.680318 0.399327 O\n0.218640 0.180318 0.100672 O\n0.599215 0.165854 0.969572 O\n0.900783 0.665854 0.530427 O\n0.400784 0.834146 0.030427 O\n0.099216 0.334146 0.469572 O\n0.968223 0.459509 0.798157 O\n0.651136 0.395649 0.400389 O\n0.531775 0.959509 0.701843 O\n0.468223 0.040490 0.298157 O\n0.262722 0.395439 0.958196 O\n0.237277 0.895439 0.541804 O\n0.737277 0.604560 0.041804 O\n0.762721 0.104560 0.458196 O\n0.654411 0.349771 0.154160 O\n0.845587 0.849771 0.345839 O\n0.345588 0.650229 0.845839 O\n0.031776 0.540490 0.201843 O\n0.848863 0.895649 0.099611 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Ca",
"Cu",
"P",
"O"
],
"chemical_system": "Ca-Cu-O-P",
"density": 3.5393816838525285,
"density_atomic": 0.08447002998804283,
"volume": 520.894807379948,
"volume_molar": 7.12932238907985,
"formula_full": "Ca4 Cu4 P8 O28",
"formula_reduced": "CaCuP2O7",
"formula_anonymous": "ABC2D7",
"energy_above_hull": 2.206174215454545,
"spacegroup": 14
},
{
"id": "jvasp-91246",
"created_at": "2022-09-04T14:36:14.618998Z",
"updated_at": "2022-09-04T14:36:14.619025Z",
"structure_string": "Zn4 P8 Pb4 O28\n1.0\n5.359748 0.000000 0.006153\n0.000000 8.327505 0.000000\n0.019718 0.000000 12.912677\nZn P Pb O\n4 8 4 28\ndirect\n0.169308 0.850620 0.894141 Zn\n0.830693 0.149379 0.105859 Zn\n0.669308 0.649379 0.394141 Zn\n0.330693 0.350621 0.605859 Zn\n0.750630 0.534309 0.162291 P\n0.678033 0.801085 0.018524 P\n0.178033 0.698915 0.518524 P\n0.749370 0.034309 0.337709 P\n0.249370 0.465691 0.837709 P\n0.250630 0.965691 0.662291 P\n0.321967 0.198915 0.981476 P\n0.821967 0.301085 0.481476 P\n0.790635 0.171564 0.779990 Pb\n0.290634 0.328436 0.279990 Pb\n0.209366 0.828435 0.220010 Pb\n0.709366 0.671564 0.720010 Pb\n0.396407 0.833136 0.022047 O\n0.103594 0.333136 0.477953 O\n0.603594 0.166863 0.977953 O\n0.896407 0.666863 0.522047 O\n0.720252 0.614068 0.048966 O\n0.779748 0.114069 0.451034 O\n0.021741 0.556947 0.195266 O\n0.796999 0.816656 0.910772 O\n0.478259 0.056948 0.304734 O\n0.978260 0.443052 0.804734 O\n0.521742 0.943052 0.695266 O\n0.672991 0.358783 0.151495 O\n0.827009 0.858782 0.348504 O\n0.327009 0.641217 0.848505 O\n0.172991 0.141217 0.651496 O\n0.566763 0.620356 0.235546 O\n0.220252 0.885931 0.548966 O\n0.933238 0.120357 0.264454 O\n0.066763 0.879643 0.735546 O\n0.817223 0.901152 0.100633 O\n0.682777 0.401152 0.399367 O\n0.182777 0.098848 0.899367 O\n0.317223 0.598847 0.600633 O\n0.296999 0.683343 0.410772 O\n0.203002 0.183344 0.089228 O\n0.703002 0.316656 0.589228 O\n0.433238 0.379643 0.764454 O\n0.279748 0.385931 0.951034 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Zn",
"P",
"Pb",
"O"
],
"chemical_system": "O-P-Pb-Zn",
"density": 5.146436794354941,
"density_atomic": 0.0763445214510515,
"volume": 576.3347410358806,
"volume_molar": 7.888111216809593,
"formula_full": "Zn4 P8 Pb4 O28",
"formula_reduced": "ZnP2PbO7",
"formula_anonymous": "ABC2D7",
"energy_above_hull": 2.174024247272727,
"spacegroup": 14
},
{
"id": "jvasp-59828",
"created_at": "2022-09-04T14:38:35.943637Z",
"updated_at": "2022-09-04T14:38:35.943651Z",
"structure_string": "Zn4 Ni4 P8 O28\n1.0\n0.000000 6.996563 0.028727\n8.352937 0.000000 0.000000\n0.000000 -3.608204 -8.270894\nZn Ni P O\n4 4 8 28\ndirect\n0.699789 0.945419 0.822884 Zn\n0.300211 0.445418 0.677115 Zn\n0.699788 0.554582 0.322885 Zn\n0.300211 0.054582 0.177115 Zn\n0.228587 0.074786 0.610022 Ni\n0.771412 0.925214 0.389977 Ni\n0.771413 0.574786 0.889977 Ni\n0.228587 0.425214 0.110022 Ni\n0.942557 0.269070 0.761912 P\n0.472559 0.728401 0.532293 P\n0.942557 0.230930 0.261912 P\n0.472559 0.771599 0.032294 P\n0.057443 0.769070 0.738087 P\n0.527441 0.228401 0.967706 P\n0.057442 0.730930 0.238087 P\n0.527440 0.271599 0.467706 P\n0.898337 0.112877 0.825361 O\n0.118778 0.240132 0.201072 O\n0.521950 0.908930 0.155961 O\n0.369188 0.236084 0.046572 O\n0.630811 0.763916 0.953427 O\n0.478050 0.408930 0.344039 O\n0.521950 0.591071 0.655960 O\n0.898337 0.387123 0.325361 O\n0.881222 0.740132 0.298928 O\n0.553354 0.108988 0.398954 O\n0.019340 0.589989 0.119628 O\n0.446645 0.891012 0.601046 O\n0.744932 0.326132 0.603996 O\n0.980659 0.089989 0.380372 O\n0.881222 0.759868 0.798927 O\n0.980659 0.410011 0.880372 O\n0.019341 0.910011 0.619627 O\n0.369189 0.263916 0.546572 O\n0.478050 0.091071 0.844039 O\n0.446645 0.608988 0.101046 O\n0.630811 0.736084 0.453427 O\n0.255068 0.826132 0.896003 O\n0.553355 0.391012 0.898953 O\n0.101663 0.887124 0.174639 O\n0.101663 0.612877 0.674638 O\n0.744932 0.173869 0.103996 O\n0.118778 0.259868 0.701072 O\n0.255068 0.673869 0.396004 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Zn",
"Ni",
"P",
"O"
],
"chemical_system": "Ni-O-P-Zn",
"density": 4.102930687949003,
"density_atomic": 0.09119160774767687,
"volume": 482.5005402004321,
"volume_molar": 6.603832204234184,
"formula_full": "Zn4 Ni4 P8 O28",
"formula_reduced": "ZnNiP2O7",
"formula_anonymous": "ABC2D7",
"energy_above_hull": 2.2780243909090907,
"spacegroup": 14
}
]
}