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=4565",
"previous": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=nsites&page=4563",
"results": [
{
"id": "jvasp-22926",
"created_at": "2022-09-04T14:37:31.177542Z",
"updated_at": "2022-09-04T14:37:31.177561Z",
"structure_string": "Ba8 Tb4 Cd6 S20\n1.0\n4.173042 0.000000 -0.000000\n-2.086522 9.057908 -0.000000\n-0.000000 -0.000000 26.737411\nTb Ba Cd S\n4 8 6 20\ndirect\n0.079663 0.159326 0.253563 Tb\n0.496102 0.992203 0.499429 Tb\n0.920337 0.840675 0.753563 Tb\n0.503898 0.007797 0.999429 Tb\n0.160763 0.321527 0.390919 Ba\n0.839237 0.678474 0.890919 Ba\n0.163104 0.326208 0.110787 Ba\n0.836896 0.673792 0.610787 Ba\n0.575350 0.150701 0.655988 Ba\n0.424650 0.849299 0.155988 Ba\n0.405165 0.810331 0.339547 Ba\n0.594835 0.189669 0.839547 Ba\n0.155494 0.310990 0.543806 Cd\n0.844506 0.689011 0.043807 Cd\n0.162324 0.324647 0.961436 Cd\n0.837676 0.675353 0.461436 Cd\n0.217236 0.434472 0.732592 Cd\n0.782764 0.565528 0.232592 Cd\n0.989685 0.979370 0.070493 S\n0.576725 0.153452 0.321046 S\n0.983426 0.966851 0.432193 S\n0.423275 0.846548 0.821046 S\n0.590859 0.181718 0.184211 S\n0.409141 0.818283 0.684211 S\n0.650339 0.300679 0.488696 S\n0.349661 0.699321 0.988696 S\n0.655264 0.310528 0.018554 S\n0.344736 0.689472 0.518554 S\n0.768582 0.537163 0.768164 S\n0.231418 0.462837 0.268164 S\n0.787523 0.575047 0.376633 S\n0.212477 0.424954 0.876633 S\n0.792679 0.585358 0.131661 S\n0.207321 0.414642 0.631661 S\n0.927637 0.855275 0.247199 S\n0.072363 0.144726 0.747199 S\n0.016574 0.033149 0.932193 S\n0.010315 0.020631 0.570493 S\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Tb",
"Ba",
"Cd",
"S"
],
"chemical_system": "Ba-Cd-S-Tb",
"density": 5.0114199682613245,
"density_atomic": 0.0375996310703309,
"volume": 1010.6482143114703,
"volume_molar": 16.01648896164821,
"formula_full": "Ba8 Tb4 Cd6 S20",
"formula_reduced": "Ba4Tb2Cd3S10",
"formula_anonymous": "A2B3C4D10",
"energy_above_hull": 0.9094889436842106,
"spacegroup": 36
},
{
"id": "jvasp-91322",
"created_at": "2022-09-04T14:36:10.846656Z",
"updated_at": "2022-09-04T14:36:10.846683Z",
"structure_string": "Na4 Ca2 V8 O24\n1.0\n4.962611 0.000000 -0.000000\n-0.000000 10.423553 0.000000\n-0.000000 -0.000000 10.423553\nNa Ca V O\n4 2 8 24\ndirect\n0.500000 0.500000 0.500000 Na\n0.500000 0.000000 0.000000 Na\n0.500000 0.500000 0.000000 Na\n0.500000 0.000000 0.500000 Na\n0.500000 0.250000 0.250000 Ca\n0.500000 0.750000 0.750000 Ca\n0.000000 0.027165 0.750000 V\n0.000000 0.527165 0.250000 V\n0.000000 0.250000 0.972835 V\n0.000000 0.972835 0.250000 V\n0.000000 0.472835 0.750000 V\n0.000000 0.750000 0.472835 V\n0.000000 0.250000 0.527165 V\n0.000000 0.750000 0.027165 V\n0.846273 0.870692 0.370692 O\n0.242126 0.438815 0.182010 O\n0.242126 0.182010 0.061185 O\n0.846273 0.129308 0.870692 O\n0.846273 0.370692 0.629308 O\n0.242126 0.561185 0.682010 O\n0.153727 0.370692 0.870692 O\n0.242126 0.938815 0.817989 O\n0.242126 0.682010 0.938815 O\n0.242126 0.817989 0.561185 O\n0.757874 0.682010 0.561185 O\n0.757874 0.938815 0.682010 O\n0.757874 0.561185 0.817989 O\n0.757874 0.817989 0.938815 O\n0.757874 0.438815 0.317989 O\n0.757874 0.061185 0.182010 O\n0.757874 0.317989 0.061185 O\n0.757874 0.182010 0.438815 O\n0.242126 0.317989 0.438815 O\n0.242126 0.061185 0.317989 O\n0.153727 0.629308 0.370692 O\n0.153727 0.129308 0.629308 O\n0.153727 0.870692 0.129308 O\n0.846273 0.629308 0.129308 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Na",
"Ca",
"V",
"O"
],
"chemical_system": "Ca-Na-O-V",
"density": 2.9676919886979394,
"density_atomic": 0.07047609053881512,
"volume": 539.1899537768951,
"volume_molar": 8.544941573743042,
"formula_full": "Na4 Ca2 V8 O24",
"formula_reduced": "Na2CaV4O12",
"formula_anonymous": "AB2C4D12",
"energy_above_hull": 2.8160698536842106,
"spacegroup": 125
},
{
"id": "jvasp-88041",
"created_at": "2022-09-04T14:36:13.701739Z",
"updated_at": "2022-09-04T14:36:13.701772Z",
"structure_string": "Na4 Sr2 P8 O24\n1.0\n5.000683 0.000000 0.000000\n-0.000000 9.889241 -0.000000\n-0.000000 0.000000 9.889241\nNa Sr P O\n4 2 8 24\ndirect\n0.500000 0.000000 0.500000 Na\n0.500000 0.500000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.500000 0.000000 0.000000 Na\n0.500000 0.250000 0.250000 Sr\n0.500000 0.750000 0.750000 Sr\n0.000000 0.963214 0.250000 P\n0.000000 0.463214 0.750000 P\n0.000000 0.750000 0.463214 P\n0.000000 0.750000 0.036786 P\n0.000000 0.036786 0.750000 P\n0.000000 0.250000 0.536786 P\n0.000000 0.536786 0.250000 P\n0.000000 0.250000 0.963214 P\n0.771563 0.312878 0.037449 O\n0.771563 0.037449 0.187122 O\n0.771563 0.462551 0.312878 O\n0.771563 0.812878 0.962551 O\n0.228437 0.687122 0.962551 O\n0.771563 0.962551 0.687122 O\n0.771563 0.687122 0.537448 O\n0.228437 0.812878 0.537448 O\n0.771563 0.187122 0.462551 O\n0.771563 0.537448 0.812878 O\n0.228437 0.312878 0.462551 O\n0.867101 0.640115 0.140115 O\n0.228437 0.462551 0.187122 O\n0.228437 0.187122 0.037449 O\n0.867101 0.140115 0.859885 O\n0.867101 0.359885 0.640115 O\n0.867101 0.859885 0.359885 O\n0.228437 0.962551 0.812878 O\n0.132899 0.859885 0.140115 O\n0.132899 0.359885 0.859885 O\n0.132899 0.140115 0.640115 O\n0.132899 0.640115 0.359885 O\n0.228437 0.037449 0.312878 O\n0.228437 0.537448 0.687122 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Na",
"Sr",
"P",
"O"
],
"chemical_system": "Na-O-P-Sr",
"density": 3.0523993744242746,
"density_atomic": 0.07770131168206537,
"volume": 489.05223319120586,
"volume_molar": 7.750372071762595,
"formula_full": "Na4 Sr2 P8 O24",
"formula_reduced": "Na2Sr(PO3)4",
"formula_anonymous": "AB2C4D12",
"energy_above_hull": 2.4473835952631577,
"spacegroup": 125
},
{
"id": "jvasp-98306",
"created_at": "2022-09-04T14:36:15.490258Z",
"updated_at": "2022-09-04T14:36:15.490279Z",
"structure_string": "Pr2 Mo12 O24\n1.0\n7.959046 -0.039296 -2.261337\n-4.551207 6.529508 -2.261337\n0.020633 0.039296 8.274033\nPr Mo O\n2 12 24\ndirect\n0.793755 0.793755 -0.000001 Pr\n0.206245 0.206245 -0.000000 Pr\n0.815533 0.664440 0.479972 Mo\n0.335560 0.815533 0.151093 Mo\n0.184467 0.335560 0.520027 Mo\n0.523534 0.676175 0.523221 Mo\n0.676175 0.152953 0.152641 Mo\n0.664440 0.184467 0.848906 Mo\n0.152953 0.000312 0.476778 Mo\n0.476466 0.323825 0.476778 Mo\n0.323825 0.847047 0.847358 Mo\n0.999688 0.476466 0.152640 Mo\n0.847047 0.999688 0.523221 Mo\n0.000312 0.523535 0.847359 Mo\n0.164468 0.208058 0.702729 O\n0.505328 0.461739 0.297270 O\n0.208057 0.505328 0.043589 O\n0.836432 0.461006 0.297438 O\n0.163568 0.538994 0.702561 O\n0.538993 0.836432 0.375425 O\n0.159874 0.123490 0.283364 O\n0.123490 0.840126 0.963615 O\n0.461739 0.164469 0.956411 O\n0.461006 0.163568 0.624574 O\n0.791943 0.494672 0.956410 O\n0.502549 0.874859 0.711502 O\n0.835531 0.791942 0.297270 O\n0.538261 0.835531 0.043588 O\n0.163355 0.791047 0.288497 O\n0.791047 0.502550 0.627690 O\n0.874858 0.163355 0.372308 O\n0.876510 0.159874 0.036384 O\n0.836645 0.208953 0.711502 O\n0.208953 0.497451 0.372308 O\n0.125141 0.836645 0.627691 O\n0.497451 0.125142 0.288497 O\n0.494672 0.538261 0.702729 O\n0.840125 0.876510 0.716635 O\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Pr",
"Mo",
"O"
],
"chemical_system": "Mo-O-Pr",
"density": 7.018218013299614,
"density_atomic": 0.08838673486978027,
"volume": 429.9287676593689,
"volume_molar": 6.81339883057383,
"formula_full": "Pr2 Mo12 O24",
"formula_reduced": "Pr(MoO2)6",
"formula_anonymous": "AB6C12",
"energy_above_hull": 4.295589855263158,
"spacegroup": 87
},
{
"id": "jvasp-95265",
"created_at": "2022-09-04T14:36:10.211135Z",
"updated_at": "2022-09-04T14:36:10.211159Z",
"structure_string": "Fe2 P6 H12 O18\n1.0\n6.505436 3.219690 -1.817316\n-6.505436 3.219690 1.817316\n0.123674 0.000000 9.659753\nFe P H O\n2 6 12 18\ndirect\n0.089308 0.699125 0.643488 Fe\n0.300875 0.910692 0.143488 Fe\n0.794177 0.390033 0.066334 P\n0.609967 0.205823 0.566334 P\n0.942015 0.857718 0.321017 P\n0.142282 0.057985 0.821016 P\n0.321232 0.601717 0.442679 P\n0.398282 0.678768 0.942678 P\n0.664830 0.693554 0.544598 H\n0.702562 0.944281 0.278986 H\n0.055719 0.297438 0.778986 H\n0.399573 0.196001 0.362428 H\n0.803998 0.600427 0.862428 H\n0.306446 0.335170 0.044598 H\n0.215320 0.390947 0.391078 H\n0.353354 0.213177 0.762481 H\n0.786823 0.646645 0.262482 H\n0.723569 0.143664 0.515830 H\n0.856337 0.276430 0.015830 H\n0.609053 0.784680 0.891077 H\n0.513223 0.637086 0.570072 O\n0.362914 0.486777 0.070073 O\n0.437643 0.799736 0.321336 O\n0.200264 0.562357 0.821336 O\n0.859050 0.010836 0.253372 O\n0.989164 0.140950 0.753371 O\n0.182932 0.985609 0.276370 O\n0.014391 0.817068 0.776369 O\n0.524068 0.310850 0.432106 O\n0.937071 0.815044 0.483924 O\n0.689150 0.475932 0.932106 O\n0.604454 0.220922 0.164464 O\n0.779078 0.395546 0.664464 O\n0.405584 0.988438 0.640731 O\n0.011562 0.594416 0.140731 O\n0.136379 0.579214 0.502808 O\n0.184955 0.062929 0.983924 O\n0.420786 0.863620 0.002808 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Fe",
"P",
"H",
"O"
],
"chemical_system": "Fe-H-O-P",
"density": 2.4436279346750505,
"density_atomic": 0.09357214809277827,
"volume": 406.1037474775336,
"volume_molar": 6.435826132824216,
"formula_full": "Fe2 P6 H12 O18",
"formula_reduced": "FeP3(H2O3)3",
"formula_anonymous": "AB3C6D9",
"energy_above_hull": 3.209695447368421,
"spacegroup": 9
},
{
"id": "jvasp-87993",
"created_at": "2022-09-04T14:36:19.750400Z",
"updated_at": "2022-09-04T14:36:19.750427Z",
"structure_string": "Te12 Br4 O22\n1.0\n6.836997 0.035494 0.000000\n-3.344014 5.963503 -0.000000\n0.000000 0.000000 15.643675\nTe Br O\n12 4 22\ndirect\n0.206475 0.523491 0.086214 Te\n0.081220 0.081220 0.860500 Te\n0.081220 0.081220 0.639500 Te\n0.918781 0.918779 0.139500 Te\n0.523491 0.206474 0.086214 Te\n0.918781 0.918779 0.360500 Te\n0.206475 0.523491 0.413786 Te\n0.793526 0.476508 0.913786 Te\n0.476509 0.793525 0.913786 Te\n0.523491 0.206474 0.413786 Te\n0.476509 0.793525 0.586214 Te\n0.793526 0.476508 0.586214 Te\n0.853740 0.507749 0.250000 Br\n0.146261 0.492250 0.750000 Br\n0.507750 0.853739 0.250000 Br\n0.492251 0.146260 0.750000 Br\n0.582940 0.582939 0.885161 O\n0.183621 0.485114 0.536899 O\n0.816379 0.514885 0.036899 O\n0.938764 0.938763 0.750000 O\n0.417061 0.417060 0.114838 O\n0.061236 0.061236 0.250000 O\n0.194646 0.951011 0.093612 O\n0.805354 0.048988 0.593612 O\n0.951012 0.194645 0.406388 O\n0.048988 0.805354 0.906388 O\n0.805354 0.048988 0.906388 O\n0.194646 0.951011 0.406388 O\n0.048988 0.805354 0.593612 O\n0.951012 0.194645 0.093612 O\n0.514886 0.816379 0.036899 O\n0.485114 0.183620 0.536899 O\n0.816379 0.514885 0.463101 O\n0.183621 0.485114 0.963100 O\n0.485114 0.183620 0.963100 O\n0.514886 0.816379 0.463101 O\n0.582940 0.582939 0.614838 O\n0.417061 0.417060 0.385161 O\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Te",
"Br",
"O"
],
"chemical_system": "Br-O-Te",
"density": 5.718164773438403,
"density_atomic": 0.05940398025297369,
"volume": 639.6877757715193,
"volume_molar": 10.137604810914231,
"formula_full": "Te12 Br4 O22",
"formula_reduced": "Te6Br2O11",
"formula_anonymous": "A2B6C11",
"energy_above_hull": 2.0574712268421056,
"spacegroup": 63
},
{
"id": "jvasp-59859",
"created_at": "2022-09-04T14:38:35.475921Z",
"updated_at": "2022-09-04T14:38:35.475948Z",
"structure_string": "Ba4 Ti4 Cu2 F28\n1.0\n5.225099 -0.002797 0.001717\n-2.608614 7.108687 -0.062475\n-0.004282 -0.517557 15.077795\nBa Ti Cu F\n4 4 2 28\ndirect\n0.765557 0.633285 0.382666 Ba\n0.867594 0.633475 0.882668 Ba\n0.232427 0.364741 0.616523 Ba\n0.132188 0.364888 0.116527 Ba\n0.869533 0.761052 0.130423 Ti\n0.130383 0.237259 0.868904 Ti\n0.891101 0.760914 0.630445 Ti\n0.106454 0.237100 0.368932 Ti\n0.499942 0.999123 0.999646 Cu\n0.498686 0.998835 0.499624 Cu\n0.000394 0.356068 0.780055 F\n0.254816 0.152597 0.976140 F\n0.054883 -0.008950 0.338903 F\n0.745018 0.845618 0.023166 F\n0.897310 0.152324 0.476147 F\n0.513202 0.136017 0.604720 F\n0.834691 0.268395 0.301291 F\n0.642433 0.642256 0.719345 F\n0.100159 0.845294 0.523161 F\n0.377340 0.861881 0.894558 F\n0.063952 0.007142 0.160375 F\n0.841191 0.266841 0.941503 F\n0.433369 0.268456 0.801232 F\n-0.000657 0.642229 0.219304 F\n0.679292 0.514151 0.075404 F\n0.566464 0.729817 0.198092 F\n0.834400 0.513903 0.575532 F\n0.355238 0.356029 0.280084 F\n0.935911 -0.008803 0.838909 F\n0.158713 0.731473 0.057837 F\n0.622524 0.136349 0.104742 F\n0.484064 0.861604 0.394528 F\n0.163015 0.483897 0.424045 F\n0.425241 0.266640 0.441498 F\n0.572397 0.731252 0.557817 F\n0.942695 0.007014 0.660337 F\n0.162932 0.729807 0.698147 F\n0.320631 0.484121 0.923949 F\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Ba",
"Ti",
"Cu",
"F"
],
"chemical_system": "Ba-Cu-F-Ti",
"density": 4.152552226575795,
"density_atomic": 0.06788540097973286,
"volume": 559.766893199097,
"volume_molar": 8.871039535875918,
"formula_full": "Ba4 Ti4 Cu2 F28",
"formula_reduced": "Ba2Ti2CuF14",
"formula_anonymous": "AB2C2D14",
"energy_above_hull": 0.1301496321929823,
"spacegroup": 15
},
{
"id": "jvasp-26908",
"created_at": "2022-09-04T14:38:30.602078Z",
"updated_at": "2022-09-04T14:38:30.602095Z",
"structure_string": "Ho8 Ni2 B28\n1.0\n7.203376 -0.000000 -0.000000\n0.000000 7.203376 0.000000\n-0.000000 -0.000000 7.486567\nHo Ni B\n8 2 28\ndirect\n0.193318 0.331357 0.000000 Ho\n0.668643 0.193318 0.000000 Ho\n0.331357 0.806683 0.000000 Ho\n0.693318 0.168643 0.500000 Ho\n0.306683 0.831357 0.500000 Ho\n0.806683 0.668643 0.000000 Ho\n0.831357 0.693318 0.500000 Ho\n0.168643 0.306683 0.500000 Ho\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.539151 0.674896 0.733017 B\n0.089221 0.589222 0.250000 B\n0.410779 0.089221 0.250000 B\n0.589222 0.910779 0.250000 B\n0.910779 0.410779 0.250000 B\n0.000000 0.000000 0.388921 B\n0.589222 0.910779 0.750000 B\n0.410779 0.089221 0.750000 B\n0.089221 0.589222 0.750000 B\n0.460849 0.325105 0.733017 B\n0.500000 0.500000 0.111079 B\n0.910779 0.410779 0.750000 B\n0.174895 0.039151 0.766984 B\n0.825105 0.960850 0.766984 B\n0.325105 0.539151 0.733017 B\n0.960850 0.174895 0.766984 B\n0.039151 0.825105 0.766984 B\n0.000000 0.000000 0.611079 B\n0.460849 0.325105 0.266983 B\n0.539151 0.674896 0.266983 B\n0.825105 0.960850 0.233017 B\n0.325105 0.539151 0.266983 B\n0.674896 0.460849 0.266983 B\n0.039151 0.825105 0.233017 B\n0.960850 0.174895 0.233017 B\n0.174895 0.039151 0.233017 B\n0.674896 0.460849 0.733017 B\n0.500000 0.500000 0.888921 B\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Ho",
"Ni",
"B"
],
"chemical_system": "B-Ho-Ni",
"density": 7.43580467724515,
"density_atomic": 0.09782023726912291,
"volume": 388.4676735699838,
"volume_molar": 6.1563342393373,
"formula_full": "Ho8 Ni2 B28",
"formula_reduced": "Ho4NiB14",
"formula_anonymous": "AB4C14",
"energy_above_hull": 4.5666816228070175,
"spacegroup": 128
},
{
"id": "jvasp-59918",
"created_at": "2022-09-04T14:38:35.623969Z",
"updated_at": "2022-09-04T14:38:35.623999Z",
"structure_string": "Ba4 Cu2 Sn4 F28\n1.0\n5.321454 -0.012852 0.017815\n-2.642943 7.220905 -0.009967\n-0.056134 -0.652454 15.416500\nBa Cu Sn F\n4 2 4 28\ndirect\n0.743834 0.636792 0.375104 Ba\n0.892642 0.636900 0.875112 Ba\n0.254708 0.361228 0.624166 Ba\n0.106406 0.361351 0.124155 Ba\n0.499554 0.999053 0.999652 Cu\n0.499088 0.998887 0.499642 Cu\n0.857155 0.761913 0.128742 Sn\n0.142025 0.236340 0.870592 Sn\n0.904485 0.761805 0.628729 Sn\n0.093803 0.236270 0.370615 Sn\n0.004239 0.360284 0.777636 F\n0.267227 0.160477 0.984311 F\n0.063792 0.979995 0.340711 F\n0.731903 0.837659 0.015000 F\n0.892804 0.160319 0.484311 F\n0.480101 0.112824 0.604775 F\n0.813357 0.257397 0.292974 F\n0.642823 0.637935 0.721683 F\n0.105370 0.837502 0.514992 F\n0.366543 0.885114 0.894524 F\n0.083563 0.018195 0.158544 F\n0.857508 0.281492 0.947236 F\n0.443432 0.257305 0.792939 F\n-0.005080 0.637983 0.221709 F\n0.646866 0.499966 0.084215 F\n0.555726 0.740962 0.206386 F\n0.852783 0.499832 0.584226 F\n0.355473 0.360263 0.277681 F\n0.915604 0.980083 0.840743 F\n0.141637 0.716728 0.052090 F\n0.632599 0.113017 0.104777 F\n0.517977 0.884954 0.394503 F\n0.145515 0.498141 0.415256 F\n0.423524 0.281289 0.447246 F\n0.574781 0.716652 0.552068 F\n0.934440 0.018107 0.658542 F\n0.184977 0.740881 0.706411 F\n0.352305 0.498233 0.915175 F\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Ba",
"Cu",
"Sn",
"F"
],
"chemical_system": "Ba-Cu-F-Sn",
"density": 4.7223427306074575,
"density_atomic": 0.0642033213493689,
"volume": 591.8696914949171,
"volume_molar": 9.379796299368858,
"formula_full": "Ba4 Cu2 Sn4 F28",
"formula_reduced": "Ba2CuSn2F14",
"formula_anonymous": "AB2C2D14",
"energy_above_hull": 0.0,
"spacegroup": 15
},
{
"id": "jvasp-98535",
"created_at": "2022-09-04T14:35:53.432469Z",
"updated_at": "2022-09-04T14:35:53.432495Z",
"structure_string": "Ti6 Bi8 O24\n1.0\n5.345229 -0.000000 -0.881230\n0.000081 5.459604 0.000492\n0.030972 0.012257 16.839621\nTi Bi O\n6 8 24\ndirect\n0.005336 0.481418 0.003287 Ti\n0.132146 0.471478 0.257647 Ti\n0.369667 0.976898 0.741262 Ti\n0.871594 0.476899 0.741262 Ti\n0.625500 0.971478 0.257647 Ti\n0.497951 0.981418 0.003287 Ti\n0.929403 0.019143 0.866390 Bi\n0.569601 0.515255 0.132598 Bi\n0.285835 0.520299 0.575033 Bi\n0.062996 0.015255 0.132598 Bi\n0.201850 0.026720 0.419464 Bi\n0.789198 0.020299 0.575033 Bi\n0.717614 0.526719 0.419464 Bi\n0.436987 0.519143 0.866390 Bi\n0.198731 0.159502 0.987609 O\n0.500209 0.760716 0.498491 O\n0.827146 0.235537 0.222609 O\n0.000773 0.757181 0.499190 O\n0.288878 0.659502 0.987609 O\n0.127062 0.468132 0.363422 O\n0.160394 0.234664 0.777816 O\n0.498281 0.260717 0.498491 O\n0.431395 0.652333 0.252420 O\n0.586780 0.674794 0.754076 O\n0.861053 0.478033 0.636202 O\n0.998417 0.257181 0.499190 O\n0.736360 0.968132 0.363422 O\n0.511201 0.938648 0.887308 O\n0.895464 0.735537 0.222609 O\n0.136702 0.433909 0.120547 O\n0.876107 0.438649 0.887308 O\n0.667296 0.174794 0.754076 O\n0.483844 0.933908 0.120547 O\n0.321025 0.152333 0.252420 O\n0.275149 0.978032 0.636202 O\n0.724869 0.237637 0.023427 O\n0.117421 0.734664 0.777816 O\n0.798557 0.737636 0.023427 O\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Ti",
"Bi",
"O"
],
"chemical_system": "Bi-O-Ti",
"density": 7.914722358251819,
"density_atomic": 0.07730225915506353,
"volume": 491.57683637388084,
"volume_molar": 7.790381323681575,
"formula_full": "Ti6 Bi8 O24",
"formula_reduced": "Ti3(BiO3)4",
"formula_anonymous": "A3B4C12",
"energy_above_hull": 2.799017589473684,
"spacegroup": 9
},
{
"id": "jvasp-76280",
"created_at": "2022-09-04T14:35:58.714083Z",
"updated_at": "2022-09-04T14:35:58.714120Z",
"structure_string": "Li24 Mg6 Si8\n1.0\n8.704611 0.000000 -3.077544\n-4.352305 7.538413 -3.077544\n-0.000000 -0.000000 9.232634\nLi Mg Si\n24 6 8\ndirect\n0.112769 0.082827 0.269708 Li\n0.887230 0.470058 0.156939 Li\n0.029942 0.917172 0.686879 Li\n0.343061 0.813120 0.730292 Li\n0.612769 0.769708 0.582827 Li\n0.769707 0.582827 0.612770 Li\n0.387230 0.656938 0.970058 Li\n0.186879 0.417173 0.529942 Li\n0.313120 0.843061 0.230292 Li\n0.082827 0.269708 0.112769 Li\n0.269708 0.112769 0.082827 Li\n0.970057 0.387230 0.656939 Li\n0.582827 0.612769 0.769708 Li\n0.230292 0.313120 0.843061 Li\n0.656938 0.970057 0.387231 Li\n0.529942 0.186880 0.417173 Li\n0.843061 0.230292 0.313121 Li\n0.686880 0.029942 0.917173 Li\n0.813120 0.730292 0.343062 Li\n0.730292 0.343061 0.813120 Li\n0.470058 0.156938 0.887230 Li\n0.156938 0.887230 0.470058 Li\n0.917172 0.686879 0.029943 Li\n0.417172 0.529942 0.186880 Li\n0.749999 0.875000 0.125000 Mg\n0.625000 0.375000 0.250000 Mg\n0.875000 0.125000 0.750000 Mg\n0.375000 0.250000 0.625000 Mg\n0.250000 0.625000 0.375000 Mg\n0.124999 0.750000 0.875000 Mg\n0.093026 0.500000 0.000000 Si\n0.406974 0.406974 0.406974 Si\n0.593026 0.500000 0.000000 Si\n-0.000000 0.593026 0.500000 Si\n0.500000 0.000000 0.593026 Si\n-0.000000 0.093026 0.500000 Si\n0.500000 -0.000000 0.093026 Si\n0.906973 0.906974 0.906974 Si\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Li",
"Mg",
"Si"
],
"chemical_system": "Li-Mg-Si",
"density": 1.472135271543493,
"density_atomic": 0.06272326863817376,
"volume": 605.8357739486964,
"volume_molar": 9.601127126743659,
"formula_full": "Li24 Mg6 Si8",
"formula_reduced": "Li12Mg3Si4",
"formula_anonymous": "A3B4C12",
"energy_above_hull": 1.240815005263158,
"spacegroup": 220
},
{
"id": "jvasp-97585",
"created_at": "2022-09-04T14:35:58.459794Z",
"updated_at": "2022-09-04T14:35:58.459825Z",
"structure_string": "Tm4 Ni34\n1.0\n8.212304 -0.000000 -0.000000\n-4.106152 7.112064 -0.000000\n0.000000 -0.000000 7.964674\nTm Ni\n4 34\ndirect\n0.666666 0.333333 0.250000 Tm\n0.000000 0.000000 0.250000 Tm\n0.333333 0.666666 0.750000 Tm\n0.000000 0.000000 0.750000 Tm\n0.164965 0.835035 0.522523 Ni\n0.164965 0.329929 0.522523 Ni\n0.670070 0.835035 0.522523 Ni\n0.329929 0.164965 0.022524 Ni\n0.835035 0.670070 0.477476 Ni\n0.835035 0.164965 0.022524 Ni\n0.041638 0.672603 0.250000 Ni\n0.164965 0.835035 0.977476 Ni\n0.670070 0.835035 0.977476 Ni\n0.329929 0.164965 0.477476 Ni\n0.835035 0.164965 0.477476 Ni\n0.164965 0.329929 0.977476 Ni\n0.327397 0.369035 0.250000 Ni\n0.630965 0.958362 0.250000 Ni\n0.835035 0.670070 0.022524 Ni\n0.333333 0.666666 0.100753 Ni\n0.672603 0.630965 0.750000 Ni\n0.666666 0.333333 0.600753 Ni\n0.666666 0.333333 0.899246 Ni\n0.333333 0.666666 0.399246 Ni\n0.500000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n-0.000000 0.500000 0.500000 Ni\n-0.000000 0.500000 0.000000 Ni\n0.500000 0.500000 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.327397 0.958362 0.250000 Ni\n0.369035 0.327397 0.750000 Ni\n0.958362 0.630965 0.750000 Ni\n0.041638 0.369035 0.250000 Ni\n0.630965 0.672603 0.250000 Ni\n0.369035 0.041638 0.750000 Ni\n0.672603 0.041638 0.750000 Ni\n0.958362 0.327397 0.750000 Ni\n",
"nsites": 38,
"nelements": 2,
"elements": [
"Tm",
"Ni"
],
"chemical_system": "Ni-Tm",
"density": 9.53553590805269,
"density_atomic": 0.08168737088075513,
"volume": 465.18818747969385,
"volume_molar": 7.372180907610489,
"formula_full": "Tm4 Ni34",
"formula_reduced": "Tm2Ni17",
"formula_anonymous": "A2B17",
"energy_above_hull": 1.3361252263157894,
"spacegroup": 194
}
]
}