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=4597",
"previous": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=nsites&page=4595",
"results": [
{
"id": "jvasp-29225",
"created_at": "2022-09-04T14:38:06.785664Z",
"updated_at": "2022-09-04T14:38:06.785693Z",
"structure_string": "Cu4 P8 H16 O16\n1.0\n5.373505 0.000000 0.000000\n-0.000000 6.261680 0.000000\n0.000000 0.000000 13.950952\nCu P H O\n4 8 16 16\ndirect\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.453506 0.104279 0.132159 P\n0.953505 0.395721 0.867840 P\n0.546493 0.604279 0.367841 P\n0.046494 0.895721 0.632159 P\n0.546493 0.895721 0.867840 P\n0.046494 0.604279 0.132159 P\n0.453506 0.395721 0.632159 P\n0.953505 0.104279 0.367841 P\n0.018621 0.781926 0.719158 H\n0.518621 0.718074 0.280842 H\n0.420197 0.409282 0.352895 H\n0.481378 0.218074 0.219158 H\n0.079803 0.909282 0.352895 H\n0.579802 0.590718 0.647105 H\n0.920196 0.409282 0.147105 H\n0.420197 0.090718 0.852895 H\n0.920196 0.090718 0.647105 H\n0.518621 0.781926 0.780842 H\n0.079803 0.590718 0.852895 H\n0.579802 0.909282 0.147105 H\n0.981378 0.218074 0.280842 H\n0.481378 0.281926 0.719158 H\n0.018621 0.718074 0.219158 H\n0.981378 0.281926 0.780842 H\n0.326257 0.935964 0.620726 O\n0.826256 0.564036 0.379274 O\n0.673742 0.435964 0.879274 O\n0.595001 0.284277 0.550564 O\n0.904997 0.715723 0.050564 O\n0.404998 0.784277 0.949436 O\n0.904997 0.784277 0.550564 O\n0.404998 0.715723 0.449436 O\n0.095002 0.215723 0.449436 O\n0.595001 0.215723 0.050564 O\n0.673742 0.064036 0.379274 O\n0.173743 0.435964 0.620726 O\n0.326257 0.564036 0.120726 O\n0.826256 0.935964 0.879274 O\n0.173743 0.064036 0.120726 O\n0.095002 0.284277 0.949436 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Cu",
"P",
"H",
"O"
],
"chemical_system": "Cu-H-O-P",
"density": 2.738350559525969,
"density_atomic": 0.09373468089659044,
"volume": 469.41003670286653,
"volume_molar": 6.424666625412337,
"formula_full": "Cu4 P8 H16 O16",
"formula_reduced": "CuP2(HO)4",
"formula_anonymous": "AB2C4D4",
"energy_above_hull": 2.7136523136363637,
"spacegroup": 61
},
{
"id": "jvasp-22956",
"created_at": "2022-09-04T14:38:28.057861Z",
"updated_at": "2022-09-04T14:38:28.057894Z",
"structure_string": "Sr4 Cd4 P8 O28\n1.0\n0.000000 5.480023 0.010213\n8.585377 0.000000 0.000000\n0.000000 -5.465377 -12.969593\nSr Cd P O\n4 4 8 28\ndirect\n0.511590 0.325577 0.228543 Sr\n0.488409 0.825577 0.271457 Sr\n0.488408 0.674423 0.771457 Sr\n0.511590 0.174423 0.728543 Sr\n0.221726 0.358323 0.905204 Cd\n0.778272 0.858323 0.594796 Cd\n0.778272 0.641678 0.094796 Cd\n0.221727 0.141677 0.405204 Cd\n0.927345 0.029867 0.170244 P\n0.072654 0.970133 0.829756 P\n0.927344 0.470133 0.670244 P\n0.072655 0.529867 0.329756 P\n0.173367 0.785420 0.475666 P\n0.173367 0.714580 0.975666 P\n0.826632 0.214580 0.524334 P\n0.826632 0.285420 0.024334 P\n0.717129 0.052236 0.214977 O\n0.815723 0.105067 0.055001 O\n0.184276 0.605067 0.444999 O\n0.184276 0.894934 0.944999 O\n0.815723 0.394934 0.555001 O\n0.011112 0.360541 0.344001 O\n0.011111 0.139459 0.844001 O\n0.988887 0.639459 0.655999 O\n0.189632 0.112829 0.233558 O\n0.810367 0.612830 0.266442 O\n0.282870 0.552236 0.285023 O\n0.988888 0.860542 0.155999 O\n0.282870 0.947764 0.785023 O\n0.885518 0.671617 0.955794 O\n0.635087 0.296962 0.911494 O\n0.364912 0.796963 0.588506 O\n0.364912 0.703038 0.088506 O\n0.635087 0.203038 0.411494 O\n0.114481 0.328383 0.044206 O\n0.885518 0.828383 0.455794 O\n0.810366 0.887171 0.766442 O\n0.114481 0.171617 0.544206 O\n0.722566 0.380797 0.094058 O\n0.277434 0.880797 0.405942 O\n0.277433 0.619204 0.905942 O\n0.722565 0.119203 0.594058 O\n0.717129 0.447764 0.714977 O\n0.189632 0.387171 0.733558 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Sr",
"Cd",
"P",
"O"
],
"chemical_system": "Cd-O-P-Sr",
"density": 4.074027755496898,
"density_atomic": 0.07216486197445607,
"volume": 609.7150163686937,
"volume_molar": 8.34497648194995,
"formula_full": "Sr4 Cd4 P8 O28",
"formula_reduced": "SrCdP2O7",
"formula_anonymous": "ABC2D7",
"energy_above_hull": 2.0143146872727278,
"spacegroup": 14
},
{
"id": "jvasp-29480",
"created_at": "2022-09-04T14:38:30.355137Z",
"updated_at": "2022-09-04T14:38:30.355150Z",
"structure_string": "Nb4 P8 S32\n1.0\n9.430791 -0.000000 -0.000000\n-0.000000 10.116862 -5.801337\n0.000000 0.018080 11.753517\nNb P S\n4 8 32\ndirect\n0.500000 0.570703 0.141406 Nb\n0.500000 0.429297 0.858594 Nb\n0.000000 0.070703 0.141406 Nb\n0.000000 0.929297 0.858594 Nb\n0.516828 0.124967 0.622485 P\n0.983172 0.624967 0.622485 P\n0.016828 0.997516 0.622485 P\n0.483172 0.497517 0.622485 P\n0.516828 0.502483 0.377515 P\n0.016828 0.375032 0.377515 P\n0.483172 0.875032 0.377515 P\n0.983172 0.002483 0.377515 P\n0.880319 0.077171 0.774260 S\n0.829077 0.091502 0.332913 S\n0.778502 0.013741 -0.000000 S\n0.370951 0.643774 -0.000000 S\n0.577850 0.364139 0.435225 S\n0.619681 0.802912 0.225740 S\n0.170923 0.241410 0.332913 S\n0.880319 0.302912 0.225740 S\n0.922150 0.864139 0.435225 S\n0.870951 0.856226 -0.000000 S\n0.670923 0.258590 0.667087 S\n0.129049 0.143774 -0.000000 S\n0.329077 0.408498 0.667087 S\n0.221498 0.986259 -0.000000 S\n0.380319 0.197088 0.774260 S\n0.119681 0.922829 0.225740 S\n0.278502 0.486259 -0.000000 S\n0.077850 0.135861 0.564775 S\n0.577850 0.928914 0.564775 S\n0.629049 0.356226 -0.000000 S\n0.077850 0.571086 0.435225 S\n0.422150 0.071086 0.435225 S\n0.721498 0.513741 -0.000000 S\n0.170923 0.908498 0.667087 S\n0.829077 0.758590 0.667087 S\n0.329077 0.741410 0.332912 S\n0.670923 0.591502 0.332912 S\n0.380319 0.422829 0.225740 S\n0.619681 0.577171 0.774260 S\n0.422150 0.635861 0.564775 S\n0.119681 0.697088 0.774260 S\n0.922150 0.428914 0.564775 S\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Nb",
"P",
"S"
],
"chemical_system": "Nb-P-S",
"density": 2.434451478317852,
"density_atomic": 0.039201977257593,
"volume": 1122.3923658462322,
"volume_molar": 15.361829125171424,
"formula_full": "Nb4 P8 S32",
"formula_reduced": "Nb(PS4)2",
"formula_anonymous": "AB2C8",
"energy_above_hull": 2.886027309090909,
"spacegroup": 64
},
{
"id": "jvasp-22075",
"created_at": "2022-09-04T14:38:14.764546Z",
"updated_at": "2022-09-04T14:38:14.764579Z",
"structure_string": "Tm8 Ge8 O28\n1.0\n6.780719 0.000000 0.000000\n0.000000 6.780719 -0.000000\n0.000000 -0.000000 12.347134\nTm Ge O\n8 8 28\ndirect\n0.644328 0.127521 0.364044 Tm\n0.355672 0.872479 0.864044 Tm\n0.127521 0.644328 0.635956 Tm\n0.627521 0.855672 0.114044 Tm\n0.372479 0.144328 0.614044 Tm\n0.855672 0.627521 0.885956 Tm\n0.144328 0.372479 0.385956 Tm\n0.872479 0.355672 0.135956 Tm\n0.898341 0.149934 0.617796 Ge\n0.649934 0.601659 0.367796 Ge\n0.398341 0.350067 0.132204 Ge\n0.350067 0.398341 0.867796 Ge\n0.101659 0.850067 0.117796 Ge\n0.149934 0.898341 0.382204 Ge\n0.850067 0.101659 0.882203 Ge\n0.601659 0.649934 0.632204 Ge\n0.066672 0.337870 0.570500 O\n0.800572 0.199428 0.750000 O\n0.300572 0.300572 0.000000 O\n0.699428 0.699428 0.500000 O\n0.199428 0.800572 0.250000 O\n0.536085 0.579417 0.871686 O\n0.463915 0.420583 0.371686 O\n0.579417 0.536085 0.128313 O\n0.420583 0.463915 0.628313 O\n0.920583 0.036085 0.121687 O\n0.162130 0.566672 0.820500 O\n0.079417 0.963915 0.621686 O\n0.837870 0.433328 0.320500 O\n0.644021 0.822920 0.293099 O\n0.433328 0.837870 0.679499 O\n0.933328 0.662130 0.070500 O\n0.337870 0.066672 0.429499 O\n0.662130 0.933328 0.929499 O\n0.677080 0.144021 0.543098 O\n0.355979 0.177080 0.793098 O\n0.963915 0.079417 0.378313 O\n0.177080 0.355979 0.206901 O\n0.822920 0.644021 0.706901 O\n0.322920 0.855979 0.043099 O\n0.144021 0.677080 0.456901 O\n0.855979 0.322920 0.956901 O\n0.566672 0.162130 0.179500 O\n0.036085 0.920583 0.878313 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Tm",
"Ge",
"O"
],
"chemical_system": "Ge-O-Tm",
"density": 6.9632767014463575,
"density_atomic": 0.07750594588244994,
"volume": 567.6983810601187,
"volume_molar": 7.7699080908367115,
"formula_full": "Tm8 Ge8 O28",
"formula_reduced": "Tm2Ge2O7",
"formula_anonymous": "A2B2C7",
"energy_above_hull": 2.072663172727273,
"spacegroup": 92
},
{
"id": "jvasp-25779",
"created_at": "2022-09-04T14:38:16.711602Z",
"updated_at": "2022-09-04T14:38:16.711621Z",
"structure_string": "Tl4 Bi4 P8 S28\n1.0\n0.000000 9.152283 -0.006683\n12.367546 0.000000 0.000000\n0.000000 -0.068960 -9.571258\nTl Bi P S\n4 4 8 28\ndirect\n0.878321 0.310657 0.881858 Tl\n0.621679 0.810657 0.118142 Tl\n0.121679 0.689344 0.118142 Tl\n0.378321 0.189343 0.881858 Tl\n0.116335 0.361264 0.342720 Bi\n0.883664 0.638736 0.657280 Bi\n0.616335 0.138736 0.342720 Bi\n0.383664 0.861264 0.657280 Bi\n0.021389 0.897516 0.780534 P\n0.201701 0.462013 0.681268 P\n0.478611 0.397516 0.219466 P\n0.298299 0.962013 0.318732 P\n0.701701 0.037988 0.681268 P\n0.978611 0.102484 0.219466 P\n0.521389 0.602484 0.780534 P\n0.798299 0.537988 0.318732 P\n0.072900 0.827493 0.593759 S\n0.612430 0.293603 0.115650 S\n0.076135 0.946234 0.248503 S\n0.351207 0.804168 0.349491 S\n0.112430 0.206397 0.115650 S\n0.423865 0.446234 0.751497 S\n0.422924 0.027818 0.162816 S\n0.186938 0.555936 0.506163 S\n0.707015 0.554011 0.881122 S\n0.292985 0.445989 0.118878 S\n0.387570 0.706397 0.884350 S\n0.427100 0.327493 0.406241 S\n0.148793 0.304168 0.650509 S\n0.887570 0.793603 0.884350 S\n0.851207 0.695832 0.349491 S\n0.923865 0.053766 0.751497 S\n0.813061 0.444064 0.493837 S\n0.576135 0.553766 0.248503 S\n0.922924 0.472183 0.162816 S\n0.207015 0.945989 0.881122 S\n0.686938 0.944064 0.506163 S\n0.577075 0.972183 0.837184 S\n0.792985 0.054011 0.118878 S\n0.077076 0.527818 0.837184 S\n0.648793 0.195832 0.650509 S\n0.572900 0.672507 0.593759 S\n0.313062 0.055936 0.493837 S\n0.927100 0.172507 0.406240 S\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Tl",
"Bi",
"P",
"S"
],
"chemical_system": "Bi-P-S-Tl",
"density": 4.290202407429409,
"density_atomic": 0.04061331070316869,
"volume": 1083.3886535767467,
"volume_molar": 14.827997658241015,
"formula_full": "Tl4 Bi4 P8 S28",
"formula_reduced": "TlBiP2S7",
"formula_anonymous": "ABC2D7",
"energy_above_hull": 2.108026172727273,
"spacegroup": 14
},
{
"id": "jvasp-31819",
"created_at": "2022-09-04T14:38:15.169225Z",
"updated_at": "2022-09-04T14:38:15.169253Z",
"structure_string": "Ge12 Cl32\n1.0\n10.602214 0.000000 6.121190\n3.534071 9.995862 6.121190\n0.000000 0.000000 12.242382\nGe Cl\n12 32\ndirect\n0.000000 0.000000 0.000000 Ge\n0.667814 0.667815 0.667815 Ge\n0.996555 0.667815 0.667815 Ge\n0.667814 0.667815 0.996555 Ge\n0.167815 0.167815 0.167815 Ge\n0.167815 0.496555 0.167815 Ge\n0.496555 0.167815 0.167815 Ge\n0.667814 0.996555 0.667815 Ge\n0.250000 0.250000 0.250000 Ge\n0.750000 0.750000 0.750000 Ge\n0.167815 0.167815 0.496555 Ge\n0.500000 0.500000 0.500000 Ge\n0.169812 0.293015 0.571429 Cl\n0.669811 0.071429 0.793015 Cl\n0.071429 0.669811 0.465743 Cl\n0.669811 0.793015 0.465743 Cl\n0.071429 0.465743 0.793015 Cl\n0.465743 0.793015 0.071429 Cl\n0.169812 0.965743 0.293015 Cl\n0.965743 0.169812 0.571429 Cl\n0.965743 0.293015 0.169812 Cl\n0.571429 0.169812 0.293015 Cl\n0.293015 0.965743 0.571429 Cl\n0.428760 0.428760 0.713718 Cl\n0.965743 0.571429 0.293015 Cl\n0.571429 0.293015 0.965743 Cl\n0.293015 0.571429 0.169812 Cl\n0.293015 0.169812 0.965743 Cl\n0.169812 0.571429 0.965743 Cl\n0.071429 0.793015 0.669812 Cl\n0.669811 0.465743 0.071429 Cl\n0.465743 0.669811 0.793015 Cl\n0.793015 0.071429 0.465743 Cl\n0.793015 0.669811 0.071430 Cl\n0.465743 0.071429 0.669812 Cl\n0.928760 0.928760 0.213718 Cl\n0.428760 0.713717 0.428761 Cl\n0.428760 0.428760 0.428761 Cl\n0.713717 0.428760 0.428761 Cl\n0.213717 0.928760 0.928760 Cl\n0.928760 0.213717 0.928761 Cl\n0.928760 0.928760 0.928761 Cl\n0.793015 0.465743 0.669812 Cl\n0.571429 0.965743 0.169812 Cl\n",
"nsites": 44,
"nelements": 2,
"elements": [
"Ge",
"Cl"
],
"chemical_system": "Cl-Ge",
"density": 2.5676473957495975,
"density_atomic": 0.03391329065656174,
"volume": 1297.4264410253159,
"volume_molar": 17.757465121818843,
"formula_full": "Ge12 Cl32",
"formula_reduced": "Ge3Cl8",
"formula_anonymous": "A3B8",
"energy_above_hull": 0.2790454899999999,
"spacegroup": 219
},
{
"id": "jvasp-24340",
"created_at": "2022-09-04T14:38:20.511356Z",
"updated_at": "2022-09-04T14:38:20.511384Z",
"structure_string": "Li4 U6 P4 O30\n1.0\n6.909783 -0.000000 -1.887565\n-0.515631 6.890516 -1.887565\n0.002613 0.002816 13.600626\nLi U P O\n4 6 4 30\ndirect\n0.691636 0.441637 0.883275 Li\n0.941636 0.191637 0.383275 Li\n0.308363 0.558364 0.116726 Li\n0.058363 0.808364 0.616727 Li\n0.459034 0.209034 0.418068 U\n0.540966 0.790967 0.581933 U\n0.290966 0.040966 0.081933 U\n0.875000 0.625000 0.250001 U\n0.709034 0.959035 0.918068 U\n0.125000 0.375001 0.750000 U\n0.837082 0.087082 0.174164 P\n0.587082 0.337082 0.674164 P\n0.162917 0.912918 0.825837 P\n0.412918 0.662918 0.325837 P\n0.196613 0.446614 0.893227 O\n0.126066 0.703740 0.752135 O\n0.287604 0.293039 0.075209 O\n0.946613 0.696614 0.393227 O\n0.370051 0.951801 0.903602 O\n0.053386 0.303387 0.606774 O\n0.548394 0.626067 0.252134 O\n0.548199 0.466452 0.596400 O\n0.966451 0.048200 0.096400 O\n0.126066 0.048394 0.752134 O\n0.548199 0.129949 0.596400 O\n0.803386 0.553387 0.106774 O\n0.287604 0.782171 0.075209 O\n0.282170 0.787605 0.575210 O\n0.712395 0.217830 0.924792 O\n0.629948 0.048200 0.096400 O\n0.712396 0.706962 0.924792 O\n0.717829 0.212396 0.424792 O\n0.451800 0.533549 0.403601 O\n0.451800 0.870052 0.403601 O\n0.203739 0.626067 0.252134 O\n0.873933 0.296261 0.247867 O\n0.796260 0.373934 0.747867 O\n0.206961 0.212396 0.424791 O\n0.033549 0.951801 0.903601 O\n0.451606 0.373934 0.747867 O\n0.375000 0.125000 0.250000 O\n0.793038 0.787605 0.575210 O\n0.873933 0.951607 0.247867 O\n0.625000 0.875001 0.750001 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Li",
"U",
"P",
"O"
],
"chemical_system": "Li-O-P-U",
"density": 5.281446646400378,
"density_atomic": 0.06794044125695381,
"volume": 647.6260557918665,
"volume_molar": 8.863852881414166,
"formula_full": "Li4 U6 P4 O30",
"formula_reduced": "Li2U3P2O15",
"formula_anonymous": "A2B2C3D15",
"energy_above_hull": 3.415874159090909,
"spacegroup": 141
},
{
"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
},
{
"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-25668",
"created_at": "2022-09-04T14:38:15.320442Z",
"updated_at": "2022-09-04T14:38:15.320459Z",
"structure_string": "Tl4 In4 As8 O28\n1.0\n-7.902956 0.018936 -0.006348\n2.340456 8.342436 0.010934\n-0.009699 -0.250588 -10.567482\nTl In As O\n4 4 8 28\ndirect\n0.315597 0.943346 0.187657 Tl\n0.684404 0.056655 0.812343 Tl\n0.654253 0.539352 0.681530 Tl\n0.345747 0.460649 0.318470 Tl\n0.737215 0.261775 0.406515 In\n0.262785 0.738226 0.593486 In\n0.733531 0.772145 0.101307 In\n0.266470 0.227856 0.898693 In\n0.953288 0.203479 0.133184 As\n0.046713 0.796522 0.866816 As\n0.339386 0.145171 0.569357 As\n0.660615 0.854830 0.430643 As\n0.370155 0.667201 0.899296 As\n0.065759 0.327520 0.643946 As\n0.629846 0.332800 0.100705 As\n0.934241 0.672481 0.356054 As\n0.166842 0.262631 0.085030 O\n0.831544 0.029231 0.065394 O\n0.402193 0.482720 0.881393 O\n0.597808 0.517280 0.118607 O\n0.833158 0.737370 0.914970 O\n0.577022 0.219128 0.233207 O\n0.517165 0.218779 0.977680 O\n0.871107 0.818233 0.455657 O\n0.422979 0.780873 0.766794 O\n0.128893 0.181768 0.544343 O\n0.609946 0.837460 0.273215 O\n0.390054 0.162540 0.726786 O\n0.873251 0.348301 0.586283 O\n0.168456 0.970770 0.934606 O\n0.954155 0.222565 0.294482 O\n0.040900 0.251967 0.793117 O\n0.761642 0.507759 0.366641 O\n0.310142 0.961167 0.500353 O\n0.510520 0.710669 0.509518 O\n0.141592 0.645083 0.929144 O\n0.858408 0.354917 0.070856 O\n0.126749 0.651700 0.413717 O\n0.489480 0.289332 0.490483 O\n0.959101 0.748034 0.206883 O\n0.045845 0.777435 0.705518 O\n0.482836 0.781222 0.022321 O\n0.689858 0.038834 0.499647 O\n0.238358 0.492242 0.633360 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Tl",
"In",
"As",
"O"
],
"chemical_system": "As-In-O-Tl",
"density": 5.535808150136364,
"density_atomic": 0.0631129329638526,
"volume": 697.1629733195988,
"volume_molar": 9.541848995433519,
"formula_full": "Tl4 In4 As8 O28",
"formula_reduced": "TlInAs2O7",
"formula_anonymous": "ABC2D7",
"energy_above_hull": 2.118473688181818,
"spacegroup": 2
},
{
"id": "jvasp-59846",
"created_at": "2022-09-04T14:38:18.119327Z",
"updated_at": "2022-09-04T14:38:18.119351Z",
"structure_string": "Ca4 Ni4 P8 O28\n1.0\n0.000000 7.278300 -0.027866\n8.669420 0.000000 0.000000\n0.000000 -4.080511 -8.050480\nCa Ni P O\n4 4 8 28\ndirect\n0.266112 0.952979 0.104860 Ca\n0.733889 0.452979 0.395140 Ca\n0.266112 0.547021 0.604860 Ca\n0.733889 0.047021 0.895141 Ca\n0.771521 0.070778 0.381683 Ni\n0.228479 0.929222 0.618317 Ni\n0.228479 0.570778 0.118317 Ni\n0.771521 0.429222 0.881683 Ni\n0.041686 0.272424 0.233998 P\n0.524898 0.753476 0.463919 P\n0.041686 0.227576 0.733998 P\n0.524898 0.746524 0.963919 P\n0.958315 0.772424 0.266002 P\n0.475102 0.253476 0.036082 P\n0.958315 0.727576 0.766002 P\n0.475102 0.246524 0.536082 P\n0.053703 0.124689 0.147775 O\n0.885386 0.236017 0.803856 O\n0.458370 0.894441 0.857569 O\n0.609442 0.276532 0.947982 O\n0.390559 0.723468 0.052019 O\n0.541630 0.394441 0.642431 O\n0.458370 0.605559 0.357569 O\n0.053704 0.375311 0.647775 O\n0.114615 0.736017 0.696145 O\n0.443219 0.104716 0.620856 O\n0.986546 0.582461 0.873870 O\n0.556781 0.895284 0.379145 O\n0.254383 0.307817 0.396307 O\n0.013455 0.082461 0.626131 O\n0.114615 0.763983 0.196145 O\n0.013455 0.417539 0.126131 O\n0.986546 0.917539 0.373870 O\n0.609442 0.223468 0.447982 O\n0.541630 0.105559 0.142431 O\n0.556781 0.604716 0.879145 O\n0.390559 0.776532 0.552019 O\n0.745617 0.807817 0.103694 O\n0.443219 0.395284 0.120856 O\n0.946297 0.875311 0.852226 O\n0.946297 0.624689 0.352226 O\n0.254383 0.192183 0.896307 O\n0.885386 0.263983 0.303856 O\n0.745617 0.692183 0.603694 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Ca",
"Ni",
"P",
"O"
],
"chemical_system": "Ca-Ni-O-P",
"density": 3.559048660612906,
"density_atomic": 0.08645078222706422,
"volume": 508.9601142582304,
"volume_molar": 6.965976021110787,
"formula_full": "Ca4 Ni4 P8 O28",
"formula_reduced": "CaNiP2O7",
"formula_anonymous": "ABC2D7",
"energy_above_hull": 2.36711712,
"spacegroup": 14
},
{
"id": "jvasp-21909",
"created_at": "2022-09-04T14:38:28.656726Z",
"updated_at": "2022-09-04T14:38:28.656752Z",
"structure_string": "Y8 Ge8 O28\n1.0\n6.859872 0.000000 -0.000000\n0.000000 6.859872 0.000000\n0.000000 -0.000000 12.498799\nY Ge O\n8 8 28\ndirect\n0.125055 0.646878 0.864553 Y\n0.874945 0.353122 0.364553 Y\n0.646878 0.125055 0.135447 Y\n0.146878 0.374945 0.114553 Y\n0.853122 0.625055 0.614553 Y\n0.374945 0.146878 0.885447 Y\n0.625055 0.853122 0.385447 Y\n0.353122 0.874945 0.635447 Y\n0.100267 0.847659 0.380652 Ge\n0.347659 0.399733 0.630652 Ge\n0.600267 0.652340 0.869348 Ge\n0.652340 0.600267 0.130652 Ge\n0.899733 0.152340 0.880652 Ge\n0.847659 0.100267 0.619348 Ge\n0.152340 0.899733 0.119348 Ge\n0.399733 0.347659 0.369348 Ge\n0.935426 0.661773 0.429053 O\n0.199616 0.800383 0.250000 O\n0.699616 0.699616 0.000000 O\n0.300383 0.300383 0.500000 O\n0.800383 0.199616 0.750000 O\n0.467926 0.421784 0.126090 O\n0.532074 0.578216 0.626090 O\n0.421784 0.467926 0.873910 O\n0.578216 0.532074 0.373910 O\n0.078216 0.967926 0.876090 O\n0.838227 0.435426 0.179053 O\n0.921783 0.032074 0.376090 O\n0.161773 0.564574 0.679053 O\n0.356149 0.182594 0.705849 O\n0.564574 0.161773 0.320947 O\n0.064574 0.338227 0.929053 O\n0.661773 0.935426 0.570947 O\n0.338227 0.064574 0.070947 O\n0.317406 0.856148 0.455849 O\n0.643851 0.817405 0.205848 O\n0.032074 0.921783 0.623910 O\n0.817405 0.643851 0.794152 O\n0.182594 0.356149 0.294152 O\n0.682594 0.143851 0.955849 O\n0.856148 0.317406 0.544152 O\n0.143851 0.682594 0.044152 O\n0.435426 0.838227 0.820947 O\n0.967926 0.078216 0.123910 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Y",
"Ge",
"O"
],
"chemical_system": "Ge-O-Y",
"density": 4.913436941125834,
"density_atomic": 0.07480874484690087,
"volume": 588.1665317343285,
"volume_molar": 8.050049191875303,
"formula_full": "Y8 Ge8 O28",
"formula_reduced": "Y2Ge2O7",
"formula_anonymous": "A2B2C7",
"energy_above_hull": 2.4179479363636363,
"spacegroup": 96
}
]
}