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=-volume&page=137",
"previous": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-volume&page=135",
"results": [
{
"id": "jvasp-100309",
"created_at": "2022-09-04T14:36:31.378292Z",
"updated_at": "2022-09-04T14:36:31.378316Z",
"structure_string": "Ba8 Pt2\n1.0\n8.062161 0.000000 4.654691\n2.687387 7.601079 4.654691\n-0.000000 -0.000000 9.309382\nBa Pt\n8 2\ndirect\n0.379398 0.379398 0.379398 Ba\n0.379398 0.379398 0.861807 Ba\n0.379398 0.861808 0.379397 Ba\n0.870602 0.870602 0.388192 Ba\n0.870602 0.870602 0.870602 Ba\n0.861808 0.379398 0.379397 Ba\n0.870602 0.388192 0.870602 Ba\n0.388193 0.870602 0.870602 Ba\n0.000000 0.000000 0.000000 Pt\n0.250000 0.250000 0.250000 Pt\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Ba",
"Pt"
],
"chemical_system": "Ba-Pt",
"density": 4.333444370614064,
"density_atomic": 0.017528810078887153,
"volume": 570.4893803398928,
"volume_molar": 34.35567350492011,
"formula_full": "Ba8 Pt2",
"formula_reduced": "Ba4Pt",
"formula_anonymous": "AB4",
"energy_above_hull": 0.314133056,
"spacegroup": 227
},
{
"id": "jvasp-61567",
"created_at": "2022-09-04T14:36:15.148359Z",
"updated_at": "2022-09-04T14:36:15.148367Z",
"structure_string": "Sr12 Al8 N16\n1.0\n5.936400 0.000000 0.000000\n-0.000000 9.574946 0.000000\n0.000000 0.000000 10.035558\nSr Al N\n12 8 16\ndirect\n0.882761 0.915301 0.655335 Sr\n0.617239 0.915301 0.344666 Sr\n0.617239 0.584700 0.155334 Sr\n0.882761 0.584700 0.844666 Sr\n0.117239 0.084700 0.344666 Sr\n0.382761 0.084700 0.655335 Sr\n0.382761 0.415300 0.844666 Sr\n0.117239 0.415300 0.155334 Sr\n0.750000 0.904294 0.000000 Sr\n0.750000 0.595707 0.500000 Sr\n0.250000 0.095706 0.000000 Sr\n0.250000 0.404294 0.500000 Sr\n0.332039 0.750000 0.750000 Al\n0.167961 0.750000 0.250000 Al\n0.832039 0.250000 0.750000 Al\n0.667961 0.250000 0.250000 Al\n0.250000 0.770386 0.000000 Al\n0.750000 0.270386 0.500000 Al\n0.750000 0.229614 0.000000 Al\n0.250000 0.729615 0.500000 Al\n0.481005 0.670600 0.903342 N\n0.018995 0.670600 0.096658 N\n0.981005 0.170600 0.596658 N\n0.518995 0.170600 0.403342 N\n0.518995 0.329400 0.096658 N\n0.981005 0.329400 0.903342 N\n0.367334 0.627238 0.353525 N\n0.132666 0.872763 0.853526 N\n0.367334 0.872763 0.146475 N\n0.632666 0.372763 0.646475 N\n0.867334 0.372763 0.353525 N\n0.867334 0.127237 0.146475 N\n0.632666 0.127237 0.853526 N\n0.481005 0.829400 0.596658 N\n0.132666 0.627238 0.646475 N\n0.018995 0.829400 0.403342 N\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Sr",
"Al",
"N"
],
"chemical_system": "Al-N-Sr",
"density": 4.341522720504164,
"density_atomic": 0.0631104803544361,
"volume": 570.4282362900684,
"volume_molar": 9.542219812270366,
"formula_full": "Sr12 Al8 N16",
"formula_reduced": "Sr3(AlN2)2",
"formula_anonymous": "A2B3C4",
"energy_above_hull": 2.794243058888889,
"spacegroup": 52
},
{
"id": "jvasp-96071",
"created_at": "2022-09-04T14:35:58.529860Z",
"updated_at": "2022-09-04T14:35:58.529884Z",
"structure_string": "Eu2 Al4 Cl16\n1.0\n6.800734 0.000000 0.000000\n0.000000 6.444818 -0.346929\n0.000000 0.285827 12.999106\nEu Al Cl\n2 4 16\ndirect\n0.175887 0.500000 0.250000 Eu\n0.824112 0.500001 0.750000 Eu\n0.258048 0.665561 0.912429 Al\n0.258048 0.334440 0.587571 Al\n0.741952 0.334440 0.087571 Al\n0.741952 0.665561 0.412429 Al\n0.845572 0.645287 0.128530 Cl\n0.154427 0.354714 0.871470 Cl\n0.154427 0.645287 0.628530 Cl\n0.491510 0.233518 0.178309 Cl\n0.491510 0.766483 0.321692 Cl\n0.508489 0.766483 0.821692 Cl\n0.508489 0.233518 0.678309 Cl\n0.001459 0.840974 0.371338 Cl\n0.998540 0.840975 0.871339 Cl\n0.660984 0.289085 0.926976 Cl\n0.660984 0.710916 0.573024 Cl\n0.339015 0.710916 0.073024 Cl\n0.339015 0.289085 0.426976 Cl\n0.845572 0.354714 0.371470 Cl\n0.001459 0.159026 0.128662 Cl\n0.998540 0.159026 0.628662 Cl\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Eu",
"Al",
"Cl"
],
"chemical_system": "Al-Cl-Eu",
"density": 2.850253109249881,
"density_atomic": 0.03856816755995973,
"volume": 570.4185962633006,
"volume_molar": 15.614277630996392,
"formula_full": "Eu2 Al4 Cl16",
"formula_reduced": "Eu(AlCl4)2",
"formula_anonymous": "AB2C8",
"energy_above_hull": 0.4725125581818182,
"spacegroup": 13
},
{
"id": "jvasp-95284",
"created_at": "2022-09-04T14:36:00.437065Z",
"updated_at": "2022-09-04T14:36:00.437094Z",
"structure_string": "Sr4 Mg4 P12 N20 O8\n1.0\n6.143602 0.000000 -3.312996\n0.000000 6.656926 0.000000\n-0.007196 0.000000 13.948888\nSr Mg P N O\n4 4 12 20 8\ndirect\n0.482291 0.250972 0.604175 Sr\n0.517708 0.750972 0.895825 Sr\n0.517708 0.749029 0.395825 Sr\n0.482291 0.249029 0.104175 Sr\n0.020535 0.493106 0.885133 Mg\n0.979464 0.993107 0.614867 Mg\n0.979464 0.506894 0.114867 Mg\n0.020535 0.006894 0.385133 Mg\n0.276315 0.259812 0.289098 P\n0.723684 0.759812 0.210902 P\n0.723684 0.740189 0.710902 P\n0.276315 0.240189 0.789098 P\n0.259893 0.776176 0.089784 P\n0.740106 0.276176 0.410216 P\n0.259893 0.723825 0.589784 P\n0.064859 0.517234 0.380750 P\n0.935140 0.017233 0.119249 P\n0.935140 0.482767 0.619249 P\n0.064859 0.982767 0.880750 P\n0.740106 0.223825 0.910216 P\n0.178412 0.477110 0.303221 N\n0.728263 0.080855 0.001693 N\n0.271736 0.580855 0.498306 N\n0.271736 0.919146 0.998306 N\n0.728263 0.419146 0.501693 N\n0.513753 0.298401 0.297287 N\n0.486247 0.798401 0.202713 N\n0.486246 0.701600 0.702713 N\n0.513752 0.201599 0.797287 N\n0.821587 0.977110 0.196779 N\n0.052613 0.811463 0.111379 N\n0.178412 0.022891 0.803221 N\n0.821587 0.522891 0.696779 N\n0.947386 0.188537 0.888621 N\n0.947386 0.311463 0.388621 N\n0.052613 0.688538 0.611379 N\n0.893885 0.794772 0.838803 N\n0.893886 0.705229 0.338803 N\n0.106114 0.205228 0.161197 N\n0.106113 0.294772 0.661197 N\n0.711196 0.592168 0.129088 O\n0.221119 0.949595 0.550173 O\n0.778879 0.449595 0.949827 O\n0.778880 0.050406 0.449827 O\n0.221120 0.550406 0.050173 O\n0.288803 0.407833 0.870911 O\n0.711195 0.907833 0.629088 O\n0.288804 0.092168 0.370911 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Sr",
"Mg",
"P",
"N",
"O"
],
"chemical_system": "Mg-N-O-P-Sr",
"density": 3.57404584528189,
"density_atomic": 0.08416386734948819,
"volume": 570.3159979647952,
"volume_molar": 7.155256702966398,
"formula_full": "Sr4 Mg4 P12 N20 O8",
"formula_reduced": "SrMgP3N5O2",
"formula_anonymous": "ABC2D3E5",
"energy_above_hull": 3.7513945925,
"spacegroup": 14
},
{
"id": "jvasp-98086",
"created_at": "2022-09-04T14:35:45.052269Z",
"updated_at": "2022-09-04T14:35:45.052297Z",
"structure_string": "Ba4 Na2 Ca1 Ti3 Si4 S2 O26\n1.0\n5.448050 0.003106 -0.459791\n-0.095689 7.084608 -1.104709\n0.024422 0.025087 14.759913\nBa Na Ca Ti Si S O\n4 2 1 3 4 2 26\ndirect\n0.415060 0.167827 0.618901 Ba\n0.933045 0.704918 0.705194 Ba\n0.001518 0.996448 0.016279 Ba\n0.483234 0.458242 0.930332 Ba\n0.708850 0.577144 0.317726 Na\n0.207903 0.317827 0.318120 Na\n0.209770 0.856863 0.317493 Ca\n0.391019 0.643591 0.520381 Ti\n0.709211 0.093660 0.318054 Ti\n0.025519 0.520693 0.114877 Ti\n0.529373 0.241088 0.128412 Si\n0.885816 0.922871 0.508026 Si\n0.530708 0.804939 0.125376 Si\n0.887422 0.358462 0.509195 Si\n0.953091 0.283132 0.795009 S\n0.462878 0.880151 0.840528 S\n0.247871 0.785142 0.872329 O\n0.168290 0.377799 0.763172 O\n0.546625 0.838391 0.235861 O\n0.967334 0.051335 0.242995 O\n0.271880 0.696922 0.078779 O\n0.546153 0.273679 0.238897 O\n0.368960 0.611867 0.403810 O\n0.439578 0.850921 0.737388 O\n0.692385 0.785237 0.872113 O\n0.870843 0.889355 0.397665 O\n0.451174 0.096092 0.393233 O\n0.762292 0.323091 0.081790 O\n0.047602 0.562740 0.231423 O\n0.976187 0.312747 0.898191 O\n0.870492 0.324090 0.398571 O\n0.654220 0.841368 0.555408 O\n0.143267 0.841865 0.553749 O\n0.273073 0.322291 0.082551 O\n0.763649 0.695940 0.076947 O\n0.653147 0.467521 0.556715 O\n0.145114 0.466793 0.555805 O\n0.471634 0.081469 0.879648 O\n0.943911 0.081757 0.756123 O\n0.899998 0.153545 0.551020 O\n0.723819 0.378245 0.763298 O\n0.516876 0.010869 0.084514 O\n",
"nsites": 42,
"nelements": 7,
"elements": [
"Ba",
"Na",
"Ca",
"Ti",
"Si",
"S",
"O"
],
"chemical_system": "Ba-Ca-Na-O-S-Si-Ti",
"density": 3.9957652648864115,
"density_atomic": 0.07369342661798843,
"volume": 569.9287158638906,
"volume_molar": 8.171883214519987,
"formula_full": "Ba4 Na2 Ca1 Ti3 Si4 S2 O26",
"formula_reduced": "Ba4Na2CaTi3Si4(SO13)2",
"formula_anonymous": "AB2C2D3E4F4G26",
"energy_above_hull": 2.642633873809524,
"spacegroup": 1
},
{
"id": "jvasp-13407",
"created_at": "2022-09-04T14:37:10.871190Z",
"updated_at": "2022-09-04T14:37:10.871209Z",
"structure_string": "Rb12 Cu4 O8\n1.0\n0.000000 6.727923 -0.010633\n9.711117 0.000000 0.000000\n0.000000 -3.524336 -8.717089\nRb Cu O\n12 4 8\ndirect\n0.238575 0.709622 0.312260 Rb\n0.245415 0.463997 0.005125 Rb\n0.245415 0.036004 0.505125 Rb\n0.754584 0.536004 0.994875 Rb\n0.734656 0.522363 0.375120 Rb\n0.265343 0.022363 0.124879 Rb\n0.754584 0.963997 0.494875 Rb\n0.734656 0.977637 0.875120 Rb\n0.238575 0.790378 0.812260 Rb\n0.761423 0.290378 0.687740 Rb\n0.761424 0.209622 0.187740 Rb\n0.265342 0.477637 0.624879 Rb\n0.292253 0.320420 0.327241 Cu\n0.707746 0.820420 0.172758 Cu\n0.707745 0.679580 0.672759 Cu\n0.292253 0.179580 0.827241 Cu\n0.512428 0.302015 0.879334 O\n0.067745 0.060550 0.777963 O\n0.932253 0.560551 0.722037 O\n0.932254 0.939450 0.222037 O\n0.067745 0.439450 0.277963 O\n0.487571 0.697985 0.120666 O\n0.512428 0.197985 0.379334 O\n0.487571 0.802016 0.620666 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Rb",
"Cu",
"O"
],
"chemical_system": "Cu-O-Rb",
"density": 4.101934729475781,
"density_atomic": 0.04211260919266922,
"volume": 569.900570401556,
"volume_molar": 14.300089392343585,
"formula_full": "Rb12 Cu4 O8",
"formula_reduced": "Rb3CuO2",
"formula_anonymous": "AB2C3",
"energy_above_hull": 0.1228072500000001,
"spacegroup": 14
},
{
"id": "jvasp-58891",
"created_at": "2022-09-04T14:37:16.720972Z",
"updated_at": "2022-09-04T14:37:16.721003Z",
"structure_string": "Rb12 Cu4 O8\n1.0\n0.000000 6.727831 -0.010800\n9.711600 0.000000 0.000000\n0.000000 -3.524069 -8.716427\nRb Cu O\n12 4 8\ndirect\n0.238618 0.709614 0.312267 Rb\n0.245415 0.464029 0.005133 Rb\n0.245415 0.035971 0.505133 Rb\n0.754585 0.535971 0.994868 Rb\n0.734687 0.522380 0.375108 Rb\n0.265313 0.022380 0.124892 Rb\n0.754585 0.964029 0.494868 Rb\n0.734687 0.977620 0.875108 Rb\n0.238618 0.790386 0.812267 Rb\n0.761382 0.290386 0.687734 Rb\n0.761382 0.209614 0.187733 Rb\n0.265313 0.477620 0.624893 Rb\n0.292227 0.320437 0.327222 Cu\n0.707773 0.820437 0.172778 Cu\n0.707773 0.679563 0.672778 Cu\n0.292227 0.179563 0.827222 Cu\n0.512379 0.302008 0.879330 O\n0.067710 0.060537 0.777940 O\n0.932290 0.560537 0.722061 O\n0.932290 0.939463 0.222061 O\n0.067710 0.439463 0.277940 O\n0.487621 0.697992 0.120670 O\n0.512379 0.197992 0.379330 O\n0.487621 0.802008 0.620670 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Rb",
"Cu",
"O"
],
"chemical_system": "Cu-O-Rb",
"density": 4.10205715952172,
"density_atomic": 0.04211386612360988,
"volume": 569.8835611424694,
"volume_molar": 14.299662591708406,
"formula_full": "Rb12 Cu4 O8",
"formula_reduced": "Rb3CuO2",
"formula_anonymous": "AB2C3",
"energy_above_hull": 0.1228205833333334,
"spacegroup": 14
},
{
"id": "jvasp-98032",
"created_at": "2022-09-04T14:35:54.027658Z",
"updated_at": "2022-09-04T14:35:54.027678Z",
"structure_string": "Nd8 Sn12\n1.0\n6.401052 -0.012741 -0.761963\n-1.810754 7.938061 -2.544466\n-0.001847 -0.005498 11.215292\nNd Sn\n8 12\ndirect\n0.126322 0.754540 0.385111 Nd\n0.332585 0.032590 0.745231 Nd\n0.667415 0.967409 0.254768 Nd\n0.554639 0.429220 0.336434 Nd\n0.445361 0.570780 0.663566 Nd\n0.959602 0.252626 0.056774 Nd\n0.040398 0.747373 0.943225 Nd\n0.873678 0.245460 0.614889 Nd\n0.825430 0.964481 0.777084 Sn\n0.174570 0.035518 0.222916 Sn\n0.561442 0.830892 0.947557 Sn\n0.221850 0.406159 0.863178 Sn\n0.778150 0.593841 0.136822 Sn\n0.323217 0.602255 0.139971 Sn\n0.676782 0.397745 0.860029 Sn\n0.356122 0.166124 0.500495 Sn\n0.643877 0.833876 0.499504 Sn\n0.438558 0.169108 0.052443 Sn\n0.044099 0.353099 0.379309 Sn\n0.955900 0.646900 0.620691 Sn\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Nd",
"Sn"
],
"chemical_system": "Nd-Sn",
"density": 7.518172952331497,
"density_atomic": 0.03511830009324285,
"volume": 569.5036475825384,
"volume_molar": 17.1481556453774,
"formula_full": "Nd8 Sn12",
"formula_reduced": "Nd2Sn3",
"formula_anonymous": "A2B3",
"energy_above_hull": 0.8177556200000002,
"spacegroup": 2
},
{
"id": "jvasp-21995",
"created_at": "2022-09-04T14:37:37.890112Z",
"updated_at": "2022-09-04T14:37:37.890135Z",
"structure_string": "Ba4 Zn8 Sb8\n1.0\n4.554816 0.000000 0.000000\n0.000000 10.633402 0.000000\n0.000000 0.000000 11.747515\nBa Zn Sb\n4 8 8\ndirect\n0.250000 0.746972 0.319838 Ba\n0.750001 0.253028 0.680162 Ba\n0.250000 0.246972 0.180162 Ba\n0.750001 0.753028 0.819838 Ba\n0.250000 0.556791 0.620672 Zn\n0.750001 0.443209 0.379329 Zn\n0.750001 0.943208 0.120671 Zn\n0.250000 0.056791 0.879329 Zn\n0.250000 0.096619 0.452361 Zn\n0.250000 0.596619 0.047639 Zn\n0.750001 0.403381 0.952361 Zn\n0.750001 0.903381 0.547639 Zn\n0.750001 0.026009 0.336990 Sb\n0.750001 0.650445 0.533904 Sb\n0.250000 0.349555 0.466097 Sb\n0.250000 0.849555 0.033903 Sb\n0.750001 0.150445 0.966097 Sb\n0.750001 0.526009 0.163011 Sb\n0.250000 0.473990 0.836990 Sb\n0.250000 0.973990 0.663011 Sb\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ba",
"Zn",
"Sb"
],
"chemical_system": "Ba-Sb-Zn",
"density": 5.973181627278924,
"density_atomic": 0.03515126162327936,
"volume": 568.9696209013093,
"volume_molar": 17.132075726157613,
"formula_full": "Ba4 Zn8 Sb8",
"formula_reduced": "Ba(ZnSb)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 0.0,
"spacegroup": 62
},
{
"id": "jvasp-20193",
"created_at": "2022-09-04T14:37:32.798188Z",
"updated_at": "2022-09-04T14:37:32.798220Z",
"structure_string": "Tm16 O24\n1.0\n8.523550 -0.000000 -3.013531\n-4.261775 7.381610 -3.013531\n0.000000 0.000000 9.040591\nTm O\n16 24\ndirect\n0.250000 0.717068 0.467067 Tm\n0.500000 0.500000 0.500000 Tm\n-0.000000 -0.000000 0.500000 Tm\n0.500000 0.000000 0.000000 Tm\n-0.000000 0.500000 -0.000000 Tm\n0.250000 0.217068 0.967067 Tm\n0.532932 0.750000 0.282932 Tm\n0.282932 0.532932 0.750000 Tm\n0.967067 0.250000 0.217068 Tm\n0.750000 0.282932 0.532932 Tm\n0.750000 0.782932 0.032932 Tm\n0.717067 0.467068 0.250000 Tm\n0.467067 0.250000 0.717068 Tm\n0.782932 0.032932 0.750000 Tm\n0.217067 0.967068 0.250000 Tm\n0.032932 0.750000 0.782932 Tm\n0.228764 0.456352 0.467991 O\n0.032009 0.488361 0.760773 O\n0.227588 0.271236 0.739227 O\n0.272412 0.011639 0.043648 O\n0.532009 0.771236 0.543648 O\n0.271235 0.739227 0.227588 O\n0.988361 0.956352 0.727588 O\n0.260773 0.772412 0.728764 O\n0.511639 0.239227 0.967991 O\n0.956352 0.727588 0.988361 O\n0.728764 0.260773 0.772412 O\n0.239226 0.967991 0.511639 O\n0.543647 0.532009 0.771236 O\n0.760773 0.032009 0.488361 O\n0.771235 0.543648 0.532009 O\n0.772412 0.728764 0.260773 O\n0.967991 0.511639 0.239227 O\n0.467991 0.228764 0.456352 O\n0.011639 0.043648 0.272412 O\n0.739227 0.227588 0.271236 O\n0.488361 0.760773 0.032009 O\n0.043648 0.272412 0.011639 O\n0.727587 0.988361 0.956352 O\n0.456352 0.467991 0.228764 O\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Tm",
"O"
],
"chemical_system": "O-Tm",
"density": 9.011723626799622,
"density_atomic": 0.07032205608969173,
"volume": 568.8115823715721,
"volume_molar": 8.563658537399855,
"formula_full": "Tm16 O24",
"formula_reduced": "Tm2O3",
"formula_anonymous": "A2B3",
"energy_above_hull": 1.3295397999999998,
"spacegroup": 206
},
{
"id": "jvasp-88375",
"created_at": "2022-09-04T14:36:08.585848Z",
"updated_at": "2022-09-04T14:36:08.585874Z",
"structure_string": "Ba4 Ca4 Ga4 F28\n1.0\n5.429077 0.000000 -0.219581\n0.000000 5.448870 0.000000\n0.008153 0.000000 19.219531\nBa Ca Ga F\n4 4 4 28\ndirect\n0.247674 0.237779 0.568299 Ba\n0.252325 0.237779 0.931701 Ba\n0.752326 0.762221 0.431701 Ba\n0.747675 0.762221 0.068299 Ba\n0.250000 0.676025 0.750000 Ca\n0.750000 0.323975 0.250000 Ca\n0.250000 0.793467 0.250000 Ca\n0.750000 0.206533 0.750000 Ca\n0.701274 0.773472 0.880749 Ga\n0.798726 0.773472 0.619251 Ga\n0.201274 0.226528 0.380749 Ga\n0.298726 0.226528 0.119251 Ga\n0.076822 0.496222 0.325180 F\n0.575104 0.629728 0.308923 F\n0.075103 0.370272 0.808923 F\n0.424896 0.370272 0.691077 F\n0.576822 0.503778 0.825180 F\n0.923178 0.503778 0.674820 F\n0.423178 0.496222 0.174820 F\n0.924897 0.629728 0.191077 F\n0.775536 0.060634 0.936204 F\n0.942517 0.870140 0.816015 F\n0.724464 0.060634 0.563796 F\n0.224464 0.939366 0.063796 F\n0.275536 0.939366 0.436204 F\n0.526664 0.024465 0.177749 F\n0.973337 0.024465 0.322252 F\n0.473336 0.975535 0.822251 F\n0.026663 0.975535 0.677748 F\n0.442517 0.129860 0.316015 F\n0.564660 0.282452 0.057493 F\n0.435340 0.717548 0.942507 F\n0.064659 0.717548 0.557493 F\n0.589154 0.591405 0.560259 F\n0.910846 0.591405 0.939741 F\n0.410846 0.408595 0.439741 F\n0.089154 0.408595 0.060259 F\n0.557483 0.870140 0.683985 F\n0.935341 0.282452 0.442507 F\n0.057483 0.129860 0.183985 F\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Ba",
"Ca",
"Ga",
"F"
],
"chemical_system": "Ba-Ca-F-Ga",
"density": 4.440618810092762,
"density_atomic": 0.07035213905103875,
"volume": 568.5683554124912,
"volume_molar": 8.559996669939325,
"formula_full": "Ba4 Ca4 Ga4 F28",
"formula_reduced": "BaCaGaF7",
"formula_anonymous": "ABCD7",
"energy_above_hull": 0.0,
"spacegroup": 13
},
{
"id": "jvasp-97579",
"created_at": "2022-09-04T14:38:14.944019Z",
"updated_at": "2022-09-04T14:38:14.944045Z",
"structure_string": "Hg12 As4 O16\n1.0\n5.244723 0.000000 0.000000\n0.000000 8.928682 -0.795006\n0.000000 -0.088207 12.148859\nHg As O\n12 4 16\ndirect\n0.846867 0.959601 0.918058 Hg\n0.153133 0.040399 0.081942 Hg\n0.653132 0.459601 0.418058 Hg\n0.669817 0.678939 0.122616 Hg\n0.169817 0.821060 0.377384 Hg\n0.330182 0.321060 0.877384 Hg\n0.162149 0.187840 0.464054 Hg\n0.337851 0.687840 0.964054 Hg\n0.837850 0.812160 0.535945 Hg\n0.662149 0.312160 0.035945 Hg\n0.830182 0.178939 0.622616 Hg\n0.346867 0.540398 0.581942 Hg\n0.642632 0.042402 0.276937 As\n0.357367 0.957598 0.723063 As\n0.142632 0.457598 0.223063 As\n0.857367 0.542401 0.776937 As\n0.470936 0.462491 0.226555 O\n0.531501 0.860659 0.288933 O\n0.031501 0.639341 0.211067 O\n0.466190 0.900354 0.846898 O\n0.966190 0.599646 0.653101 O\n0.468499 0.139340 0.711067 O\n0.033809 0.400354 0.346898 O\n0.452093 0.835559 0.611365 O\n0.952093 0.664440 0.888634 O\n0.547906 0.164441 0.388634 O\n0.047907 0.335559 0.111365 O\n0.029064 0.962491 0.726555 O\n0.529063 0.537509 0.773445 O\n0.970936 0.037509 0.273445 O\n-0.031501 0.360659 0.788933 O\n0.533809 0.099646 0.153101 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Hg",
"As",
"O"
],
"chemical_system": "As-Hg-O",
"density": 8.653275851489292,
"density_atomic": 0.05628406109421971,
"volume": 568.5446177458995,
"volume_molar": 10.699549113769379,
"formula_full": "Hg12 As4 O16",
"formula_reduced": "Hg3AsO4",
"formula_anonymous": "AB3C4",
"energy_above_hull": 0.92207369375,
"spacegroup": 14
}
]
}