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=4567",
"previous": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=nsites&page=4565",
"results": [
{
"id": "jvasp-98122",
"created_at": "2022-09-04T14:35:41.159418Z",
"updated_at": "2022-09-04T14:35:41.159442Z",
"structure_string": "H12 N8 O18\n1.0\n5.972923 0.000000 0.175724\n0.000000 14.021465 0.000000\n0.075771 0.000000 4.360261\nH N O\n12 8 18\ndirect\n0.010939 -0.010782 0.721452 H\n-0.010939 0.489218 0.778547 H\n0.034130 0.003119 0.102163 H\n0.258078 0.030781 0.853890 H\n0.741922 0.530781 0.646109 H\n0.965869 0.503118 0.397836 H\n0.818662 0.417850 0.581640 H\n0.181338 0.917850 -0.081641 H\n0.776316 0.823547 0.626427 H\n0.781576 0.173545 0.405801 H\n0.218424 0.673545 0.094198 H\n0.223683 0.323547 0.873571 H\n0.239177 0.239146 0.521663 N\n0.784744 0.254727 0.049565 N\n0.760822 0.739145 -0.021664 N\n0.215256 0.754726 0.450434 N\n0.602833 0.995417 0.490169 N\n0.121866 -0.013741 -0.100269 N\n0.878133 0.486259 0.600268 N\n0.397166 0.495417 0.009830 N\n0.752118 0.165469 0.184362 O\n0.722891 0.828378 -0.154568 O\n0.127527 0.180907 0.674461 O\n0.109318 0.814311 0.310473 O\n0.890681 0.314311 0.189525 O\n0.872473 0.680907 -0.174462 O\n0.318751 0.230511 0.260603 O\n0.291515 0.763645 0.704415 O\n0.681248 0.730511 0.239396 O\n0.555145 0.453284 0.131737 O\n0.432584 0.562387 0.817544 O\n0.567415 0.062388 0.682455 O\n0.444854 0.953283 0.368262 O\n0.192263 0.469505 0.075289 O\n0.807737 -0.030495 0.424710 O\n0.247881 0.665469 0.315637 O\n0.708485 0.263645 0.795584 O\n0.277108 0.328378 0.654567 O\n",
"nsites": 38,
"nelements": 3,
"elements": [
"H",
"N",
"O"
],
"chemical_system": "H-N-O",
"density": 1.875085765071914,
"density_atomic": 0.1041149014653124,
"volume": 364.98137601042947,
"volume_molar": 5.784129529245509,
"formula_full": "H12 N8 O18",
"formula_reduced": "H6N4O9",
"formula_anonymous": "A4B6C9",
"energy_above_hull": 3.808948657894738,
"spacegroup": 4
},
{
"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-112125",
"created_at": "2022-09-04T14:38:41.706789Z",
"updated_at": "2022-09-04T14:38:41.706806Z",
"structure_string": "H16 Pb2 C12 O8\n1.0\n4.290578 0.114077 0.391140\n1.446163 7.646215 1.750649\n0.032281 0.035410 10.787550\nH Pb C O\n16 2 12 8\ndirect\n0.321520 0.834320 0.316276 H\n0.872302 0.124590 0.698588 H\n0.873023 0.625132 0.698322 H\n0.782904 0.357293 0.658893 H\n0.781968 0.857813 0.658889 H\n0.298057 0.855420 0.548529 H\n0.370029 0.124008 0.592088 H\n0.370500 0.623768 0.592178 H\n0.298382 0.355656 0.548507 H\n0.824043 0.835747 0.422403 H\n0.896201 0.103860 0.466085 H\n0.896548 0.604095 0.466063 H\n0.411679 0.102180 0.355720 H\n0.412657 0.601641 0.355723 H\n0.322244 0.334883 0.316003 H\n0.824506 0.335508 0.422495 H\n0.098076 0.479679 0.007217 Pb\n0.096540 0.979824 0.007386 Pb\n0.676387 0.240344 0.680367 C\n0.468849 0.248215 0.801056 C\n0.469345 0.747647 0.801203 C\n0.489065 0.236419 0.567173 C\n0.489093 0.736346 0.567194 C\n0.676406 0.740533 0.680322 C\n0.725229 0.711833 0.213396 C\n0.705484 0.723156 0.447397 C\n0.518173 0.219137 0.334231 C\n0.518173 0.718938 0.334277 C\n0.725717 0.211252 0.213546 C\n0.705496 0.223087 0.447418 C\n0.555909 0.632964 0.903793 O\n0.981644 0.595866 0.215282 O\n0.981318 0.094639 0.215810 O\n0.638657 0.826504 0.110803 O\n0.640342 0.325777 0.110761 O\n0.212951 0.863628 0.799321 O\n0.213243 0.364823 0.798806 O\n0.554245 0.133678 0.903833 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
"H",
"Pb",
"C",
"O"
],
"chemical_system": "C-H-O-Pb",
"density": 3.316710041730934,
"density_atomic": 0.10801959848152166,
"volume": 351.7880137880762,
"volume_molar": 5.575044570296358,
"formula_full": "H16 Pb2 C12 O8",
"formula_reduced": "H8Pb(C3O2)2",
"formula_anonymous": "AB4C6D8",
"energy_above_hull": 4.394882885263158,
"spacegroup": 2
},
{
"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-112024",
"created_at": "2022-09-04T14:38:41.907832Z",
"updated_at": "2022-09-04T14:38:41.907857Z",
"structure_string": "Sn1 H20 C11 O6\n1.0\n4.709916 0.000782 -0.319345\n-0.311508 6.722392 -1.711199\n0.092480 -0.116277 10.391617\nSn H C O\n1 20 11 6\ndirect\n0.300060 0.597146 0.900496 Sn\n0.963099 0.815361 0.560646 H\n0.953231 0.584226 0.713374 H\n0.940222 0.873407 0.404645 H\n0.528352 0.100562 0.492126 H\n0.870419 0.180832 0.570212 H\n0.780590 0.038034 0.756139 H\n0.433353 0.945972 0.687186 H\n0.768293 0.104787 0.272400 H\n0.081979 0.194063 0.372903 H\n0.229174 0.558440 0.125485 H\n0.789706 0.468352 0.506555 H\n0.808540 0.199320 0.024415 H\n0.102141 0.078407 0.945991 H\n0.308281 0.236200 0.159892 H\n0.240431 0.989309 0.169560 H\n0.760684 0.437893 0.206507 H\n0.064772 0.518613 0.317956 H\n0.470581 0.719520 0.346022 H\n0.415984 0.715401 0.512152 H\n0.491497 0.379908 0.395288 H\n0.577553 0.697686 0.438341 C\n0.871642 0.419547 0.298617 C\n0.959881 0.082794 0.026913 C\n0.137497 0.126231 0.161337 C\n0.678180 0.484504 0.413810 C\n0.702241 0.063241 0.555926 C\n0.597044 0.063665 0.693426 C\n0.815428 0.859676 0.488349 C\n0.480961 0.258154 0.763506 C\n0.802894 0.883058 0.992382 C\n0.959882 0.203843 0.281206 C\n0.636358 0.422832 0.792418 O\n0.390624 0.523134 0.070571 O\n0.125562 0.670738 0.741222 O\n0.927430 0.726762 0.003528 O\n0.539161 0.873840 0.950278 O\n0.225952 0.268130 0.799287 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Sn",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-Sn",
"density": 1.8563632434009691,
"density_atomic": 0.11575816442072252,
"volume": 328.27058195125807,
"volume_molar": 5.202346452309452,
"formula_full": "Sn1 H20 C11 O6",
"formula_reduced": "SnH20C11O6",
"formula_anonymous": "AB6C11D20",
"energy_above_hull": 4.513295860526315,
"spacegroup": 1
},
{
"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-61446",
"created_at": "2022-09-04T14:35:55.137960Z",
"updated_at": "2022-09-04T14:35:55.137990Z",
"structure_string": "Ho4 Al6 Co28\n1.0\n4.163834 -7.211954 0.000000\n4.163818 7.211945 0.000000\n-0.000000 -0.000000 8.133905\nHo Al Co\n4 6 28\ndirect\n0.666660 0.333330 0.250000 Ho\n-0.000004 -0.000003 0.750000 Ho\n0.000004 0.000003 0.250000 Ho\n0.333339 0.666670 0.750000 Ho\n-0.000000 0.500000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.500000 -0.000000 0.000000 Al\n-0.000000 0.500000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.500000 -0.000000 0.500000 Al\n0.333333 0.666667 0.109126 Co\n0.675138 0.837569 0.517215 Co\n0.162431 0.837569 0.517213 Co\n0.162431 0.324863 0.517213 Co\n0.324862 0.162431 0.017215 Co\n0.837568 0.162432 0.017213 Co\n0.837568 0.675137 0.017213 Co\n0.324862 0.162431 0.482785 Co\n0.837568 0.675137 0.482787 Co\n0.837568 0.162432 0.482787 Co\n0.675138 0.837569 0.982786 Co\n0.162431 0.324863 0.982788 Co\n0.044736 0.674533 0.250000 Co\n0.325463 0.370216 0.250000 Co\n0.629795 0.955258 0.250000 Co\n0.674536 0.629784 0.750000 Co\n0.370204 0.044743 0.750000 Co\n0.955263 0.629796 0.750000 Co\n0.674536 0.044753 0.750000 Co\n0.370204 0.325463 0.750000 Co\n0.044736 0.370204 0.250000 Co\n0.325463 0.955248 0.250000 Co\n0.629795 0.674537 0.250000 Co\n0.333333 0.666667 0.390875 Co\n0.666666 0.333333 0.890875 Co\n0.666666 0.333333 0.609126 Co\n0.162431 0.837569 0.982788 Co\n0.955263 0.325467 0.750000 Co\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Ho",
"Al",
"Co"
],
"chemical_system": "Al-Co-Ho",
"density": 8.40190055908762,
"density_atomic": 0.07778739996331749,
"volume": 488.51099301326195,
"volume_molar": 7.741794638771684,
"formula_full": "Ho4 Al6 Co28",
"formula_reduced": "Ho2Al3Co14",
"formula_anonymous": "A2B3C14",
"energy_above_hull": 3.562329585964913,
"spacegroup": 194
},
{
"id": "jvasp-91304",
"created_at": "2022-09-04T14:36:06.580183Z",
"updated_at": "2022-09-04T14:36:06.580214Z",
"structure_string": "Ce4 Co34\n1.0\n8.295731 -0.000000 -0.000000\n-4.147865 7.184313 0.000000\n-0.000000 0.000000 8.059979\nCe Co\n4 34\ndirect\n0.000000 0.000000 0.250000 Ce\n0.666667 0.333333 0.250000 Ce\n0.000000 0.000000 0.750000 Ce\n0.333332 0.666667 0.750000 Ce\n0.833185 0.166815 0.476434 Co\n0.833185 0.666371 0.023566 Co\n0.333628 0.166815 0.023566 Co\n0.666371 0.833185 0.976434 Co\n0.166814 0.333628 0.976434 Co\n0.833185 0.666371 0.476434 Co\n0.375911 0.048167 0.750000 Co\n0.166814 0.833185 0.976434 Co\n0.327742 0.375910 0.250000 Co\n0.624089 0.951832 0.250000 Co\n0.048167 0.672257 0.250000 Co\n0.951833 0.327742 0.750000 Co\n0.672257 0.048167 0.750000 Co\n0.672257 0.624089 0.750000 Co\n0.333628 0.166815 0.476434 Co\n0.166814 0.333628 0.523566 Co\n0.951832 0.624089 0.750000 Co\n0.666371 0.833185 0.523566 Co\n0.166814 0.833185 0.523566 Co\n0.833185 0.166815 0.023566 Co\n0.333332 0.666667 0.104560 Co\n0.666667 0.333333 0.604560 Co\n0.666667 0.333333 0.895441 Co\n0.333332 0.666667 0.395440 Co\n0.500000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n-0.000000 0.500000 0.500000 Co\n-0.000000 0.500000 0.000000 Co\n0.500000 0.500000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.327742 0.951832 0.250000 Co\n0.375910 0.327742 0.750000 Co\n0.048167 0.375910 0.250000 Co\n0.624089 0.672257 0.250000 Co\n",
"nsites": 38,
"nelements": 2,
"elements": [
"Ce",
"Co"
],
"chemical_system": "Ce-Co",
"density": 8.863922060973033,
"density_atomic": 0.07910606472265079,
"volume": 480.3677206448028,
"volume_molar": 7.612742184956211,
"formula_full": "Ce4 Co34",
"formula_reduced": "Ce2Co17",
"formula_anonymous": "A2B17",
"energy_above_hull": 3.9914608578947366,
"spacegroup": 194
},
{
"id": "jvasp-96995",
"created_at": "2022-09-04T14:36:02.293945Z",
"updated_at": "2022-09-04T14:36:02.293969Z",
"structure_string": "Na4 Bi10 Au2 O22\n1.0\n3.924996 -0.000000 -0.000000\n0.000000 12.380168 -0.000000\n0.000000 0.000000 12.380168\nNa Bi Au O\n4 10 2 22\ndirect\n0.000000 0.205632 0.294368 Na\n0.000000 0.705632 0.205632 Na\n0.000000 0.294368 0.794368 Na\n0.000000 0.794368 0.705632 Na\n0.500000 0.952173 0.229213 Bi\n0.000000 0.000000 0.500000 Bi\n0.500000 0.547827 0.729213 Bi\n0.500000 0.047827 0.770787 Bi\n0.000000 0.500000 0.000000 Bi\n0.500000 0.270787 0.547827 Bi\n0.500000 0.770787 0.952173 Bi\n0.500000 0.229213 0.047827 Bi\n0.500000 0.729213 0.452173 Bi\n0.500000 0.452173 0.270787 Bi\n0.000000 0.000000 0.000000 Au\n0.000000 0.500000 0.500000 Au\n0.000000 0.889230 0.120694 O\n0.500000 0.500000 0.000000 O\n0.000000 0.389230 0.379306 O\n0.000000 0.673015 0.003632 O\n0.000000 0.120694 0.110770 O\n0.500000 0.212251 0.712251 O\n0.500000 0.000000 0.500000 O\n0.000000 0.379306 0.610770 O\n0.000000 0.326985 0.996369 O\n0.000000 0.826985 0.503632 O\n0.000000 0.496368 0.826985 O\n0.000000 0.879306 0.889230 O\n0.000000 0.996369 0.673015 O\n0.500000 0.287749 0.212251 O\n0.500000 0.787749 0.287749 O\n0.000000 0.503632 0.173015 O\n0.000000 0.110770 0.879306 O\n0.000000 0.003632 0.326985 O\n0.000000 0.620694 0.389230 O\n0.000000 0.173015 0.496368 O\n0.500000 0.712251 0.787749 O\n0.000000 0.610770 0.620694 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Na",
"Bi",
"Au",
"O"
],
"chemical_system": "Au-Bi-Na-O",
"density": 8.081293052032686,
"density_atomic": 0.06316715278976408,
"volume": 601.5784837805403,
"volume_molar": 9.533658703983658,
"formula_full": "Na4 Bi10 Au2 O22",
"formula_reduced": "Na2Bi5AuO11",
"formula_anonymous": "AB2C5D11",
"energy_above_hull": 1.930789766842105,
"spacegroup": 127
},
{
"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-63819",
"created_at": "2022-09-04T14:35:57.023585Z",
"updated_at": "2022-09-04T14:35:57.023613Z",
"structure_string": "Li2 B12 H20 O4\n1.0\n4.463736 5.388645 0.022094\n-4.463736 5.388645 0.022094\n0.000000 3.479410 6.338312\nLi B H O\n2 12 20 4\ndirect\n0.361685 0.361685 0.516568 Li\n0.638315 0.638315 0.483431 Li\n0.798292 0.997148 0.221203 B\n0.949271 0.949271 0.810602 B\n0.823865 0.823865 0.084162 B\n0.176134 0.176134 0.915836 B\n0.090988 0.768694 0.968311 B\n0.050729 0.050729 0.189396 B\n0.909012 0.231305 0.031688 B\n0.768694 0.090988 0.968311 B\n0.997148 0.798292 0.221203 B\n0.201707 0.002851 0.778795 B\n0.002851 0.201707 0.778795 B\n0.231305 0.909012 0.031688 B\n0.603681 0.155403 0.946320 H\n0.087089 0.087089 0.322093 H\n0.912910 0.912910 0.677905 H\n0.698233 0.698233 0.145434 H\n0.301767 0.301767 0.854565 H\n0.155403 0.603681 0.946320 H\n0.396318 0.844596 0.053678 H\n0.844596 0.396318 0.053678 H\n0.992568 0.654111 0.379175 H\n0.721860 0.546523 0.830881 H\n0.007432 0.345889 0.620823 H\n0.654111 0.992568 0.379175 H\n0.453477 0.278140 0.169117 H\n0.546523 0.721860 0.830881 H\n0.278140 0.453477 0.169117 H\n0.757584 0.300958 0.376982 H\n0.699042 0.242416 0.623016 H\n0.242416 0.699042 0.623016 H\n0.300958 0.757584 0.376982 H\n0.345889 0.007432 0.620823 H\n0.376025 0.376025 0.242212 O\n0.337911 0.662089 0.499999 O\n0.662089 0.337911 0.499999 O\n0.623975 0.623975 0.757786 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Li",
"B",
"H",
"O"
],
"chemical_system": "B-H-Li-O",
"density": 1.243206543317216,
"density_atomic": 0.12490519505935359,
"volume": 304.23074061845716,
"volume_molar": 4.821369325061576,
"formula_full": "Li2 B12 H20 O4",
"formula_reduced": "LiB6(H5O)2",
"formula_anonymous": "AB2C6D10",
"energy_above_hull": 3.8263180263157897,
"spacegroup": 12
},
{
"id": "jvasp-98790",
"created_at": "2022-09-04T14:36:04.727132Z",
"updated_at": "2022-09-04T14:36:04.727169Z",
"structure_string": "Ca4 Zr2 Si8 O24\n1.0\n5.336590 -0.007771 0.000000\n-2.418004 7.032274 0.000000\n0.000000 0.000000 13.760820\nCa Zr Si O\n4 2 8 24\ndirect\n0.000000 0.500000 0.000000 Ca\n0.837842 0.187209 0.250000 Ca\n0.162158 0.812790 0.750000 Ca\n0.000000 0.500000 0.500000 Ca\n0.000000 0.000000 0.500000 Zr\n0.000000 0.000000 0.000000 Zr\n0.435731 0.384198 0.359967 Si\n0.565953 0.179707 0.638403 Si\n0.435731 0.384198 0.140033 Si\n0.434047 0.820292 0.361597 Si\n0.564270 0.615802 0.859967 Si\n0.565953 0.179707 0.861597 Si\n0.564270 0.615802 0.640033 Si\n0.434047 0.820292 0.138403 Si\n0.737779 0.956136 0.120742 O\n0.220000 0.258173 0.437634 O\n0.733045 0.381827 0.133385 O\n0.401464 0.594395 0.372837 O\n0.266956 0.618173 0.633385 O\n0.262221 0.043864 0.620742 O\n0.780001 0.741827 0.562366 O\n0.789715 0.156933 0.934727 O\n0.220000 0.258173 0.062366 O\n0.210286 0.843067 0.434727 O\n0.598537 0.405604 0.627163 O\n0.780001 0.741827 0.937634 O\n0.635568 0.129571 0.750000 O\n0.733045 0.381827 0.366615 O\n0.307834 0.304647 0.250000 O\n0.598537 0.405604 0.872837 O\n0.692167 0.695353 0.750000 O\n0.737779 0.956136 0.379258 O\n0.401464 0.594395 0.127163 O\n0.262221 0.043864 0.879258 O\n0.266956 0.618173 0.866615 O\n0.210286 0.843067 0.065273 O\n0.364433 0.870428 0.250000 O\n0.789715 0.156933 0.565273 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Ca",
"Zr",
"Si",
"O"
],
"chemical_system": "Ca-O-Si-Zr",
"density": 3.0608308092374887,
"density_atomic": 0.07362022910801048,
"volume": 516.162479530579,
"volume_molar": 8.180008175694121,
"formula_full": "Ca4 Zr2 Si8 O24",
"formula_reduced": "Ca2Zr(SiO3)4",
"formula_anonymous": "AB2C4D12",
"energy_above_hull": 2.8109243021052626,
"spacegroup": 11
}
]
}