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=4602",
"previous": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=nsites&page=4600",
"results": [
{
"id": "jvasp-98342",
"created_at": "2022-09-04T14:36:00.694721Z",
"updated_at": "2022-09-04T14:36:00.694750Z",
"structure_string": "V2 H20 S2 O20\n1.0\n6.542802 -0.798307 0.201861\n-1.678327 11.081415 -1.358854\n0.129877 -0.628234 6.612697\nV H S O\n2 20 2 20\ndirect\n0.399369 0.750093 0.575498 V\n0.091262 0.241927 0.053651 V\n0.630579 0.211809 0.105224 H\n-0.193988 0.749315 0.506910 H\n0.698558 0.641169 0.632743 H\n0.145401 0.405387 0.684676 H\n0.170255 0.473122 0.677701 H\n0.551138 0.599760 -0.003005 H\n0.620483 0.604904 0.084971 H\n0.265131 0.139232 0.610058 H\n0.794197 0.165299 0.662234 H\n0.302144 0.445649 0.245913 H\n0.794775 0.877462 0.205889 H\n0.331898 -0.003065 -0.051046 H\n0.650851 -0.064375 -0.003174 H\n0.233919 -0.048501 0.485449 H\n0.647258 -0.010930 0.495628 H\n0.084691 0.005774 0.381819 H\n0.844424 0.146842 0.422096 H\n0.303096 0.759468 0.922907 H\n0.796101 0.848544 0.885325 H\n0.340204 -0.024152 0.173624 H\n0.057876 0.602163 0.159718 S\n0.709327 0.377262 0.500788 S\n0.655278 0.473823 0.658943 O\n0.390483 -0.048718 0.029879 O\n0.789600 0.916665 0.004082 O\n-0.111109 0.552076 0.298689 O\n0.232321 0.025332 0.420707 O\n0.729836 0.126416 0.525605 O\n0.294334 0.206447 0.744474 O\n0.867226 0.274105 0.939414 O\n0.079176 0.733317 0.153555 O\n0.032534 0.196159 0.270862 O\n0.217032 0.128442 0.897985 O\n0.698346 0.166485 -0.014597 O\n0.236768 0.840846 0.593170 O\n0.606103 0.891304 0.446568 O\n0.347472 0.696214 0.814146 O\n0.274825 0.388503 0.109388 O\n0.319003 0.625588 0.379428 O\n0.553662 0.313129 0.338542 O\n0.808612 0.871325 0.359895 O\n-0.290454 0.728394 0.622683 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"V",
"H",
"S",
"O"
],
"chemical_system": "H-O-S-V",
"density": 1.8072832851752523,
"density_atomic": 0.09461111510088274,
"volume": 465.06163628959774,
"volume_molar": 6.365151445027005,
"formula_full": "V2 H20 S2 O20",
"formula_reduced": "VH10SO10",
"formula_anonymous": "ABC10D10",
"energy_above_hull": 3.1941072363636365,
"spacegroup": 1
},
{
"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-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-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-91480",
"created_at": "2022-09-04T14:35:47.334203Z",
"updated_at": "2022-09-04T14:35:47.334229Z",
"structure_string": "K6 Sb14 S6 O18\n1.0\n14.473619 0.000001 -0.000000\n-7.236811 12.534522 0.000000\n-0.000000 -0.000000 5.672816\nK Sb S O\n6 14 6 18\ndirect\n0.708001 0.897580 0.640142 K\n0.189580 0.291999 0.640142 K\n0.291999 0.102420 0.140141 K\n0.897580 0.189579 0.140141 K\n0.810420 0.708000 0.140141 K\n0.102420 0.810420 0.640142 K\n0.333333 0.666667 0.751911 Sb\n0.666667 0.333333 0.251911 Sb\n0.719021 0.167187 0.645996 Sb\n0.167187 0.448166 0.145994 Sb\n0.448166 0.280979 0.645996 Sb\n0.612938 0.596971 0.633828 Sb\n0.984033 0.387062 0.633828 Sb\n0.387062 0.403029 0.133828 Sb\n0.403029 0.015966 0.633828 Sb\n0.015967 0.612938 0.133828 Sb\n0.596971 0.984033 0.133828 Sb\n0.832813 0.551834 0.645996 Sb\n0.551834 0.719021 0.145994 Sb\n0.280979 0.832813 0.145994 Sb\n0.164243 0.630106 0.571756 S\n0.835757 0.369894 0.071755 S\n0.534137 0.164243 0.071755 S\n0.465863 0.835757 0.571756 S\n0.630106 0.465863 0.071755 S\n0.369894 0.534136 0.571756 S\n0.935239 0.647432 0.890304 O\n0.936953 0.640734 0.388892 O\n0.712195 0.064761 0.890304 O\n0.226893 0.349900 0.126149 O\n0.703781 0.063047 0.388892 O\n0.123006 0.773107 0.126149 O\n0.773107 0.650100 0.626149 O\n0.064761 0.352568 0.390303 O\n0.352568 0.287805 0.890304 O\n0.359266 0.296219 0.388892 O\n0.640734 0.703781 0.888893 O\n0.647432 0.712194 0.390303 O\n0.650100 0.876994 0.126149 O\n0.349900 0.123006 0.626149 O\n0.063047 0.359266 0.888893 O\n0.876994 0.226893 0.626149 O\n0.287805 0.935239 0.390303 O\n0.296219 0.936952 0.888893 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"K",
"Sb",
"S",
"O"
],
"chemical_system": "K-O-S-Sb",
"density": 3.9040076588907437,
"density_atomic": 0.04275324157562835,
"volume": 1029.161728524519,
"volume_molar": 14.085810895408095,
"formula_full": "K6 Sb14 S6 O18",
"formula_reduced": "K3Sb7(SO3)3",
"formula_anonymous": "A3B3C7D9",
"energy_above_hull": 2.0104376454545454,
"spacegroup": 173
},
{
"id": "jvasp-60702",
"created_at": "2022-09-04T14:35:41.197802Z",
"updated_at": "2022-09-04T14:35:41.197837Z",
"structure_string": "Pd4 Se32 Cl8\n1.0\n9.067076 -0.000000 0.000000\n-0.000000 9.601395 0.000000\n0.000000 0.000000 13.805400\nPd Se Cl\n4 32 8\ndirect\n0.500000 0.000000 0.000000 Pd\n0.500000 0.500000 0.500000 Pd\n0.000000 0.500000 0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n0.089030 0.383571 0.373535 Se\n0.410971 0.883572 0.626465 Se\n0.589030 0.616429 0.126465 Se\n0.703967 0.483089 0.383363 Se\n0.588017 0.311659 0.271587 Se\n0.410971 0.383571 0.873535 Se\n0.089030 0.883572 0.126465 Se\n0.911983 0.311659 0.771587 Se\n0.377090 0.156381 0.472471 Se\n0.122910 0.656381 0.527529 Se\n0.796033 0.483089 0.883363 Se\n0.622911 0.843619 0.527529 Se\n0.588017 0.811659 0.228413 Se\n0.088017 0.688342 0.228413 Se\n0.796033 0.983089 0.616637 Se\n0.411983 0.688342 0.728413 Se\n0.411983 0.188342 0.771587 Se\n0.296033 0.016911 0.883363 Se\n0.122910 0.156381 0.972471 Se\n0.910971 0.616429 0.626465 Se\n0.203967 0.516912 0.116637 Se\n0.877090 0.343619 0.472471 Se\n0.877090 0.843619 0.027529 Se\n0.377090 0.656381 0.027529 Se\n0.589030 0.116429 0.373535 Se\n0.088017 0.188342 0.271587 Se\n0.203967 0.016911 0.383363 Se\n0.910971 0.116429 0.873535 Se\n0.296033 0.516912 0.616637 Se\n0.911983 0.811659 0.728413 Se\n0.622911 0.343619 0.972471 Se\n0.703967 0.983089 0.116637 Se\n0.397034 0.658911 0.391120 Cl\n0.897034 0.341089 0.108880 Cl\n0.897034 0.841090 0.391120 Cl\n0.102966 0.158911 0.608880 Cl\n0.397034 0.158911 0.108880 Cl\n0.602967 0.341089 0.608880 Cl\n0.102966 0.658911 0.891120 Cl\n0.602967 0.841090 0.891120 Cl\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Pd",
"Se",
"Cl"
],
"chemical_system": "Cl-Pd-Se",
"density": 4.471057385512949,
"density_atomic": 0.036610198965139354,
"volume": 1201.8508842821996,
"volume_molar": 16.449352721995176,
"formula_full": "Pd4 Se32 Cl8",
"formula_reduced": "Pd(Se4Cl)2",
"formula_anonymous": "AB2C8",
"energy_above_hull": 1.4152991607575758,
"spacegroup": 61
},
{
"id": "jvasp-97695",
"created_at": "2022-09-04T14:35:41.336159Z",
"updated_at": "2022-09-04T14:35:41.336189Z",
"structure_string": "Na16 Ga8 S20\n1.0\n6.119590 0.000000 0.000000\n0.000000 7.973350 -0.171673\n0.000000 0.130092 19.845091\nNa Ga S\n16 8 20\ndirect\n0.743278 0.923083 0.956460 Na\n0.996037 0.114220 0.199732 Na\n0.496037 0.885780 0.300268 Na\n0.003963 0.885780 0.800268 Na\n0.503963 0.114220 0.699732 Na\n0.026223 0.656567 0.215701 Na\n0.973777 0.343432 0.784299 Na\n0.473777 0.656567 0.715701 Na\n0.526223 0.343432 0.284299 Na\n0.540068 0.404060 0.102953 Na\n0.959932 0.404060 0.602953 Na\n0.459932 0.595939 0.897047 Na\n0.756722 0.923083 0.456460 Na\n0.256722 0.076917 0.043541 Na\n0.243278 0.076917 0.543541 Na\n0.040068 0.595940 0.397047 Na\n0.913073 0.344879 0.963735 Ga\n0.933470 0.835057 0.635094 Ga\n0.566530 0.835057 0.135094 Ga\n0.066530 0.164943 0.364906 Ga\n0.413073 0.655121 0.536265 Ga\n0.086927 0.655121 0.036265 Ga\n0.586927 0.344879 0.463735 Ga\n0.433470 0.164943 0.864906 Ga\n0.488570 0.370401 0.791576 S\n0.522745 0.611834 0.424048 S\n0.977255 0.611833 0.924048 S\n0.477255 0.388166 0.575952 S\n0.011430 0.370401 0.291576 S\n0.511430 0.629599 0.208425 S\n0.975695 0.905756 0.326255 S\n0.475695 0.094243 0.173745 S\n0.022745 0.388166 0.075952 S\n0.024305 0.094243 0.673745 S\n0.940609 0.258846 0.470975 S\n0.440609 0.741154 0.029025 S\n0.059391 0.741154 0.529025 S\n0.559391 0.258846 0.970975 S\n0.931325 0.869093 0.097507 S\n0.431325 0.130907 0.402493 S\n0.068676 0.130907 0.902493 S\n0.568676 0.869093 0.597507 S\n0.524305 0.905756 0.826255 S\n0.988570 0.629599 0.708425 S\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Na",
"Ga",
"S"
],
"chemical_system": "Ga-Na-S",
"density": 2.686695601046245,
"density_atomic": 0.04543338906894579,
"volume": 968.4507561879083,
"volume_molar": 13.254879029300056,
"formula_full": "Na16 Ga8 S20",
"formula_reduced": "Na4Ga2S5",
"formula_anonymous": "A2B4C5",
"energy_above_hull": 0.5311164227272729,
"spacegroup": 14
},
{
"id": "jvasp-97428",
"created_at": "2022-09-04T14:35:43.523210Z",
"updated_at": "2022-09-04T14:35:43.523242Z",
"structure_string": "Li4 H16 S4 N4 O16\n1.0\n5.344794 0.000000 0.000000\n0.000000 8.566465 0.000000\n0.000000 0.000000 9.042341\nLi H S N O\n4 16 4 4 16\ndirect\n0.256059 0.808554 0.416062 Li\n0.256059 0.308553 0.083938 Li\n0.756058 0.191447 0.583938 Li\n0.756058 0.691447 0.916062 Li\n0.435809 0.046383 0.776488 H\n0.435809 0.546383 0.723512 H\n0.702009 0.506667 0.163327 H\n0.141846 0.593164 0.678115 H\n0.702009 0.006667 0.336673 H\n0.641846 0.406836 0.321885 H\n0.202009 0.993334 0.663327 H\n0.202009 0.493334 0.836672 H\n0.229050 0.404089 0.669227 H\n0.141846 0.093164 0.821885 H\n0.229050 0.904089 0.830773 H\n0.729049 0.095911 0.169227 H\n0.935809 0.453617 0.276488 H\n0.935809 0.953618 0.223512 H\n0.729049 0.595911 0.330773 H\n0.641846 0.906837 0.178115 H\n0.251083 0.203754 0.420577 S\n0.751082 0.796247 0.579422 S\n0.751082 0.296247 0.920577 S\n0.251083 0.703754 0.079422 S\n0.253047 0.507656 0.727687 N\n0.753046 0.492344 0.272313 N\n0.253047 0.007656 0.772313 N\n0.753046 -0.007656 0.227687 N\n0.647708 0.739965 0.722055 O\n0.147708 0.260035 0.277945 O\n0.011505 0.235316 0.940739 O\n0.091195 0.763182 0.955731 O\n0.754887 0.468681 0.923559 O\n0.754887 0.968681 0.576441 O\n0.147708 0.760036 0.222055 O\n0.011505 0.735317 0.559261 O\n0.254888 0.531320 0.076441 O\n0.091195 0.263182 0.544269 O\n0.591194 0.736819 0.455731 O\n0.511504 0.764684 0.059261 O\n0.254888 0.031320 0.423559 O\n0.647708 0.239965 0.777945 O\n0.591194 0.236819 0.044269 O\n0.511504 0.264684 0.440739 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
"Li",
"H",
"S",
"N",
"O"
],
"chemical_system": "H-Li-N-O-S",
"density": 1.9419225198673855,
"density_atomic": 0.10627697380618224,
"volume": 414.01254123252494,
"volume_molar": 5.66645863569902,
"formula_full": "Li4 H16 S4 N4 O16",
"formula_reduced": "LiH4SNO4",
"formula_anonymous": "ABCD4E4",
"energy_above_hull": 2.9335306590909083,
"spacegroup": 33
},
{
"id": "jvasp-30780",
"created_at": "2022-09-04T14:38:04.891847Z",
"updated_at": "2022-09-04T14:38:04.891862Z",
"structure_string": "Mg4 Ti12 O28\n1.0\n5.459642 0.000000 -0.000000\n0.000000 10.396875 0.000000\n-0.000000 0.000000 9.926486\nMg Ti O\n4 12 28\ndirect\n0.620150 0.750000 0.937100 Mg\n0.120150 0.250000 0.562901 Mg\n0.379849 0.250000 0.062900 Mg\n0.879849 0.750000 0.437100 Mg\n0.736030 0.970687 0.686341 Ti\n0.263970 0.470687 0.313659 Ti\n0.763970 0.529314 0.186341 Ti\n0.225140 0.750000 0.713286 Ti\n0.725140 0.250000 0.786715 Ti\n0.236030 0.029313 0.813659 Ti\n0.274859 0.750000 0.213285 Ti\n0.236030 0.470687 0.813659 Ti\n0.736030 0.529314 0.686341 Ti\n0.763970 0.970687 0.186341 Ti\n0.263970 0.029313 0.313659 Ti\n0.774859 0.250000 0.286715 Ti\n0.001637 0.616863 0.775477 O\n0.200508 0.750000 0.541733 O\n0.700508 0.250000 0.958267 O\n0.799491 0.250000 0.458267 O\n0.299491 0.750000 0.041733 O\n0.760736 0.906554 0.028834 O\n0.739264 0.593447 0.528835 O\n0.260736 0.093447 0.471166 O\n0.760736 0.593447 0.028834 O\n0.260736 0.406553 0.471166 O\n0.501637 0.383137 0.724523 O\n0.239264 0.406553 0.971166 O\n0.998363 0.116863 0.224523 O\n0.525668 0.122774 0.217321 O\n0.998363 0.383137 0.224523 O\n0.498363 0.616863 0.275477 O\n0.001637 0.883137 0.775477 O\n0.501637 0.116863 0.724523 O\n0.474331 0.622774 0.782680 O\n0.974331 0.377226 0.717321 O\n0.239264 0.093447 0.971166 O\n0.025669 0.877227 0.282679 O\n0.525668 0.377226 0.217321 O\n0.025669 0.622774 0.282679 O\n0.474331 0.877227 0.782680 O\n0.974331 0.122774 0.717321 O\n0.498363 0.883137 0.275477 O\n0.739264 0.906554 0.528835 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Mg",
"Ti",
"O"
],
"chemical_system": "Mg-O-Ti",
"density": 3.299531335042297,
"density_atomic": 0.07808905252976002,
"volume": 563.459263169206,
"volume_molar": 7.7118886257519135,
"formula_full": "Mg4 Ti12 O28",
"formula_reduced": "MgTi3O7",
"formula_anonymous": "AB3C7",
"energy_above_hull": 2.743861686363636,
"spacegroup": 62
},
{
"id": "jvasp-21025",
"created_at": "2022-09-04T14:38:17.984316Z",
"updated_at": "2022-09-04T14:38:17.984333Z",
"structure_string": "Na10 Al6 F28\n1.0\n7.024663 -0.000000 0.000000\n-0.000000 7.024663 0.000000\n-0.000000 -0.000000 10.460269\nNa Al F\n10 6 28\ndirect\n0.000000 0.000000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.279645 0.779645 0.250000 Na\n0.220355 0.279645 0.250000 Na\n0.779645 0.720355 0.250000 Na\n0.720355 0.220355 0.250000 Na\n0.279645 0.779645 0.750000 Na\n0.220355 0.279645 0.750000 Na\n0.779645 0.720355 0.750000 Na\n0.720355 0.220355 0.750000 Na\n0.000000 0.500000 0.500000 Al\n0.500000 0.000000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.000000 0.500000 0.000000 Al\n0.459186 0.180880 0.121080 F\n0.926817 0.752104 0.000000 F\n0.426817 0.747895 0.500000 F\n0.573183 0.252105 0.500000 F\n0.247895 0.926817 0.000000 F\n0.752104 0.073183 0.000000 F\n0.073183 0.247895 0.000000 F\n0.500000 0.500000 0.673436 F\n0.000000 0.000000 0.826564 F\n0.500000 0.500000 0.326564 F\n0.000000 0.000000 0.173436 F\n0.180880 0.540814 0.121080 F\n0.540814 0.819119 0.121080 F\n0.459186 0.180880 0.878920 F\n0.319119 0.040814 0.378920 F\n0.819119 0.459186 0.121080 F\n0.040814 0.680880 0.378920 F\n0.959186 0.319119 0.378920 F\n0.819119 0.459186 0.878920 F\n0.540814 0.819119 0.878920 F\n0.747895 0.573183 0.500000 F\n0.319119 0.040814 0.621080 F\n0.680880 0.959186 0.621080 F\n0.180880 0.540814 0.878920 F\n0.959186 0.319119 0.621080 F\n0.040814 0.680880 0.621080 F\n0.680880 0.959186 0.378920 F\n0.252105 0.426817 0.500000 F\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Na",
"Al",
"F"
],
"chemical_system": "Al-F-Na",
"density": 2.971707405700281,
"density_atomic": 0.0852430214082675,
"volume": 516.1712862014127,
"volume_molar": 7.0646730494889844,
"formula_full": "Na10 Al6 F28",
"formula_reduced": "Na5Al3F14",
"formula_anonymous": "A3B5C14",
"energy_above_hull": 0.3173127272727273,
"spacegroup": 128
},
{
"id": "jvasp-24308",
"created_at": "2022-09-04T14:38:18.449454Z",
"updated_at": "2022-09-04T14:38:18.449470Z",
"structure_string": "Rb4 Lu4 P8 O28\n1.0\n0.000000 7.652819 -0.017650\n10.737528 0.000000 0.000000\n0.000000 -2.270803 -8.314006\nRb Lu P O\n4 4 8 28\ndirect\n0.186889 0.683681 0.053626 Rb\n0.186889 0.816319 0.553627 Rb\n0.813112 0.183681 0.446374 Rb\n0.813112 0.316319 0.946374 Rb\n0.232994 0.097053 0.255872 Lu\n0.767007 0.902948 0.744128 Lu\n0.767007 0.597053 0.244128 Lu\n0.232994 0.402948 0.755872 Lu\n0.864506 0.597309 0.677808 P\n0.441912 0.360386 0.186920 P\n0.135494 0.402691 0.322192 P\n0.864506 0.902691 0.177808 P\n0.441912 0.139614 0.686920 P\n0.135494 0.097309 0.822192 P\n0.558089 0.860386 0.313081 P\n0.558089 0.639614 0.813081 P\n0.986099 0.497643 0.779086 O\n0.549421 0.721965 0.270358 O\n0.450579 0.278035 0.729643 O\n0.450579 0.221965 0.229642 O\n0.668125 0.609711 0.983301 O\n0.080692 0.227769 0.754091 O\n0.338897 0.069288 0.805996 O\n0.145065 0.411675 0.499137 O\n0.331876 0.390289 0.016699 O\n0.631677 0.416594 0.228833 O\n0.668124 0.890289 0.483301 O\n0.631677 0.083406 0.728833 O\n0.661104 0.569288 0.694005 O\n0.338896 0.430713 0.305995 O\n0.986098 0.002357 0.279086 O\n0.331876 0.109711 0.516699 O\n0.854936 0.911675 0.000863 O\n0.919309 0.727769 0.745909 O\n0.661104 0.930713 0.194005 O\n0.549422 0.778036 0.770358 O\n0.080691 0.272231 0.254091 O\n0.368323 0.916594 0.271168 O\n0.368324 0.583406 0.771168 O\n0.145065 0.088326 0.999137 O\n0.919309 0.772231 0.245909 O\n0.013902 0.502357 0.220914 O\n0.013902 -0.002357 0.720915 O\n0.854936 0.588326 0.500863 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Rb",
"Lu",
"P",
"O"
],
"chemical_system": "Lu-O-P-Rb",
"density": 4.220534555357391,
"density_atomic": 0.0643640113468252,
"volume": 683.6118364796467,
"volume_molar": 9.356378873823944,
"formula_full": "Rb4 Lu4 P8 O28",
"formula_reduced": "RbLuP2O7",
"formula_anonymous": "ABC2D7",
"energy_above_hull": 2.2967210227272727,
"spacegroup": 14
},
{
"id": "jvasp-98617",
"created_at": "2022-09-04T14:38:11.900754Z",
"updated_at": "2022-09-04T14:38:11.900780Z",
"structure_string": "K12 U4 O8 F20\n1.0\n8.309203 0.000002 -3.740145\n-1.683518 8.136869 -3.740143\n0.000260 0.000318 11.100623\nK U O F\n12 4 8 20\ndirect\n0.125000 0.375000 0.250000 K\n0.874999 0.625000 0.750000 K\n0.625000 0.875000 0.250000 K\n0.375000 0.125000 0.750000 K\n0.229285 -0.000851 0.029259 K\n0.030109 0.729285 0.529259 K\n0.499149 0.299974 0.529259 K\n0.799973 0.530109 0.029259 K\n0.770715 0.000851 0.970741 K\n0.969890 0.270715 0.470742 K\n0.500851 0.700026 0.470742 K\n0.200026 0.469891 0.970741 K\n0.396694 0.646694 0.793388 U\n0.603306 0.353306 0.206612 U\n0.853306 0.103306 0.706612 U\n0.146694 0.896694 0.293388 U\n0.653148 0.154710 0.204990 O\n0.050280 0.153148 0.704989 O\n0.654709 0.051841 0.704990 O\n0.551841 0.550280 0.204990 O\n0.346851 0.845291 0.795011 O\n0.949720 0.846852 0.295011 O\n0.345290 0.948159 0.295011 O\n0.448159 0.449720 0.795011 O\n0.019852 0.769852 0.039704 F\n0.126682 0.545099 0.713725 F\n0.168625 0.626682 0.213725 F\n0.045099 0.087043 0.213725 F\n0.587042 0.668626 0.713725 F\n0.269852 0.519852 0.539704 F\n0.873318 0.454901 0.286276 F\n0.954900 0.912957 0.786276 F\n0.351396 0.727445 0.994000 F\n0.266555 0.851397 0.494000 F\n0.227444 0.142604 0.494000 F\n0.642603 0.766556 0.994000 F\n0.648603 0.272555 0.006000 F\n0.733444 0.148603 0.506000 F\n0.412957 0.331374 0.286275 F\n0.357396 0.233444 0.006000 F\n0.980147 0.230148 0.960296 F\n0.730147 0.480148 0.460296 F\n0.831374 0.373318 0.786276 F\n0.772555 0.857396 0.506000 F\n",
"nsites": 44,
"nelements": 4,
"elements": [
"K",
"U",
"O",
"F"
],
"chemical_system": "F-K-O-U",
"density": 4.268389044484807,
"density_atomic": 0.05862423010687158,
"volume": 750.5429055492634,
"volume_molar": 10.272443235538747,
"formula_full": "K12 U4 O8 F20",
"formula_reduced": "K3UO2F5",
"formula_anonymous": "AB2C3D5",
"energy_above_hull": 0.5014753102272729,
"spacegroup": 88
}
]
}