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=4375",
"previous": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=nsites&page=4373",
"results": [
{
"id": "jvasp-98647",
"created_at": "2022-09-04T14:36:01.544439Z",
"updated_at": "2022-09-04T14:36:01.544465Z",
"structure_string": "Ca1 V2 P2 H8 O14\n1.0\n6.344425 0.029146 -0.444981\n-0.114503 6.082203 -1.844057\n0.009673 -0.023519 6.594730\nCa V P H O\n1 2 2 8 14\ndirect\n0.535537 0.469472 0.153661 Ca\n0.832043 0.504602 0.705336 V\n0.320025 0.935345 0.519222 V\n0.330342 0.468336 0.623837 P\n0.830378 0.969095 0.607603 P\n0.709269 -0.002777 -0.012156 H\n0.685924 0.064695 0.241597 H\n0.175918 0.182026 0.975046 H\n0.184051 0.252203 0.230986 H\n0.419923 0.910278 0.100900 H\n0.919702 0.716665 0.202054 H\n0.979698 0.470195 0.092458 H\n0.226463 0.741913 0.017627 H\n0.008401 0.891229 0.452247 O\n0.326080 0.806708 0.143227 O\n0.872426 0.585761 0.080786 O\n0.626236 0.934569 0.456748 O\n0.819090 0.834545 0.769467 O\n0.862741 0.209436 0.744395 O\n0.787079 0.444123 0.447844 O\n0.296547 0.231414 0.472247 O\n0.142445 0.546099 0.761734 O\n0.357359 0.610337 0.471747 O\n0.323479 0.009211 0.776478 O\n0.177004 0.308945 0.105063 O\n0.527147 0.488188 0.782679 O\n0.629083 0.089188 0.107465 O\n",
"nsites": 27,
"nelements": 5,
"elements": [
"Ca",
"V",
"P",
"H",
"O"
],
"chemical_system": "Ca-H-O-P-V",
"density": 2.8473419929513195,
"density_atomic": 0.10619498940193989,
"volume": 254.24928381326046,
"volume_molar": 5.670833241676459,
"formula_full": "Ca1 V2 P2 H8 O14",
"formula_reduced": "CaV2P2(H4O7)2",
"formula_anonymous": "AB2C2D8E14",
"energy_above_hull": 3.183569215555556,
"spacegroup": 1
},
{
"id": "jvasp-112103",
"created_at": "2022-09-04T14:38:43.712763Z",
"updated_at": "2022-09-04T14:38:43.712786Z",
"structure_string": "Sn1 H14 C8 O4\n1.0\n4.990890 0.008553 1.016105\n0.419588 6.040346 0.568295\n-0.051544 -0.185070 8.239165\nSn H C O\n1 14 8 4\ndirect\n0.607027 0.691043 0.708034 Sn\n0.239659 0.320751 0.025044 H\n0.851419 0.484850 0.937257 H\n0.734881 -0.021530 0.445718 H\n0.902980 0.036515 0.609147 H\n0.554696 0.124325 0.621113 H\n0.959251 0.326694 0.187681 H\n0.657954 0.286621 0.868506 H\n0.517978 0.138287 0.234932 H\n0.224552 0.173718 0.390226 H\n0.190162 0.581139 0.291121 H\n0.521117 0.539856 0.170608 H\n0.065237 0.890928 0.215802 H\n0.895331 0.006077 0.059707 H\n0.973123 0.360211 0.743562 H\n0.086475 0.001065 0.102542 C\n0.383254 0.483670 0.282388 C\n0.328915 0.240315 0.269467 C\n0.149491 0.232324 0.140863 C\n0.298871 0.891876 0.973509 C\n0.794090 0.417995 0.830697 C\n0.713478 -0.003453 0.578662 C\n0.498175 0.530171 0.430385 C\n0.329466 0.581888 0.565799 O\n0.545984 0.912842 0.962870 O\n0.221617 0.774233 0.867169 O\n0.746599 0.528438 0.427707 O\n",
"nsites": 27,
"nelements": 4,
"elements": [
"Sn",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-Sn",
"density": 1.9524186847111815,
"density_atomic": 0.10838315412508592,
"volume": 249.11620461643946,
"volume_molar": 5.55634388813763,
"formula_full": "Sn1 H14 C8 O4",
"formula_reduced": "SnH14(C2O)4",
"formula_anonymous": "AB4C8D14",
"energy_above_hull": 4.463083914814815,
"spacegroup": 1
},
{
"id": "jvasp-55420",
"created_at": "2022-09-04T14:38:32.704644Z",
"updated_at": "2022-09-04T14:38:32.704667Z",
"structure_string": "Sr4 Al6 W1 O16\n1.0\n7.836829 -0.000000 -2.770738\n-3.918414 6.786893 -2.770738\n0.000000 0.000000 8.312213\nSr Al W O\n4 6 1 16\ndirect\n0.492010 0.492010 0.492010 Sr\n0.507990 0.000000 -0.000000 Sr\n0.000000 0.507990 -0.000000 Sr\n-0.000000 -0.000000 0.507990 Sr\n0.250000 0.500000 0.750000 Al\n0.500000 0.250000 0.750000 Al\n0.250000 0.750000 0.500000 Al\n0.750000 0.500000 0.250000 Al\n0.500000 0.750000 0.250000 Al\n0.750000 0.250000 0.500000 Al\n0.000000 0.000000 0.000000 W\n0.654656 0.317723 0.654655 O\n0.215920 0.000000 -0.000000 O\n0.345344 -0.000000 0.663068 O\n0.784081 0.784080 0.784080 O\n0.000000 0.345344 0.663068 O\n0.336932 0.336932 0.682276 O\n0.000000 0.663068 0.345344 O\n0.345345 0.663068 -0.000000 O\n0.682277 0.336932 0.336932 O\n0.663068 0.345344 -0.000000 O\n0.654656 0.654655 0.317723 O\n0.317724 0.654655 0.654655 O\n0.663068 0.000000 0.345344 O\n0.336932 0.682276 0.336932 O\n0.000000 0.215919 -0.000000 O\n-0.000000 -0.000000 0.215919 O\n",
"nsites": 27,
"nelements": 4,
"elements": [
"Sr",
"Al",
"W",
"O"
],
"chemical_system": "Al-O-Sr-W",
"density": 3.5764245737549545,
"density_atomic": 0.06107109794214654,
"volume": 442.10765664598756,
"volume_molar": 9.86086866442921,
"formula_full": "Sr4 Al6 W1 O16",
"formula_reduced": "Sr4Al6WO16",
"formula_anonymous": "AB4C6D16",
"energy_above_hull": 2.461498816296296,
"spacegroup": 217
},
{
"id": "jvasp-119289",
"created_at": "2022-09-04T14:38:50.110357Z",
"updated_at": "2022-09-04T14:38:50.110391Z",
"structure_string": "Na3 Mn3 Cr3 F18\n1.0\n9.044779 0.000000 0.000000\n-4.522390 7.833009 0.000000\n-0.000000 -0.000000 4.929299\nNa Mn Cr F\n3 3 3 18\ndirect\n0.367690 -0.000000 -0.000000 Na\n0.000000 0.367690 -0.000000 Na\n0.632310 0.632310 -0.000000 Na\n0.699712 -0.000000 0.500000 Mn\n0.300288 0.300288 0.500000 Mn\n0.000000 0.699712 0.500000 Mn\n0.666667 0.333333 0.502496 Cr\n0.000000 0.000000 0.000000 Cr\n0.333333 0.666667 0.497504 Cr\n0.901110 0.103292 0.774813 F\n0.538940 0.408862 0.717364 F\n0.103292 0.901110 0.225187 F\n0.098890 0.202182 0.225187 F\n0.797818 0.896708 0.225187 F\n0.202182 0.098890 0.774813 F\n0.896708 0.797818 0.774813 F\n0.130078 0.591139 0.282636 F\n0.226008 0.458954 0.710951 F\n0.408862 0.538940 0.282636 F\n0.232947 0.773993 0.710951 F\n0.591139 0.130078 0.717364 F\n0.541046 0.767053 0.710951 F\n0.458954 0.226008 0.289049 F\n0.767053 0.541046 0.289049 F\n0.773993 0.232947 0.289049 F\n0.461060 0.869923 0.282636 F\n0.869923 0.461060 0.717364 F\n",
"nsites": 27,
"nelements": 4,
"elements": [
"Na",
"Mn",
"Cr",
"F"
],
"chemical_system": "Cr-F-Mn-Na",
"density": 3.4793324434202093,
"density_atomic": 0.0773129093730082,
"volume": 349.2301637458019,
"volume_molar": 7.789308161907658,
"formula_full": "Na3 Mn3 Cr3 F18",
"formula_reduced": "NaMnCrF6",
"formula_anonymous": "ABCD6",
"energy_above_hull": 0.672101704042146,
"spacegroup": 150
},
{
"id": "jvasp-119390",
"created_at": "2022-09-04T14:38:49.496547Z",
"updated_at": "2022-09-04T14:38:49.496579Z",
"structure_string": "Li3 V6 O3 F15\n1.0\n5.088421 0.005991 0.088686\n-2.510973 4.798487 -0.334264\n-0.010127 -0.093335 12.509778\nLi V O F\n3 6 3 15\ndirect\n0.598209 0.224064 0.107667 Li\n0.595524 0.200357 0.586774 Li\n0.291972 0.565583 0.922928 Li\n0.331665 0.640120 0.167957 V\n0.020617 0.022457 0.003154 V\n0.319120 0.659038 0.674698 V\n0.016070 0.005082 0.494187 V\n0.648117 0.322376 0.344035 V\n0.697069 0.353947 0.829499 V\n0.390153 0.189923 0.449362 O\n0.076391 0.538387 0.786753 O\n0.275497 0.335950 0.082767 O\n0.235243 0.799928 0.032635 F\n0.455536 0.545207 0.296824 F\n0.020837 0.337741 0.580169 F\n0.388395 0.012685 0.234373 F\n0.858837 0.107460 0.371237 F\n0.789950 0.233748 0.968557 F\n0.550559 0.447105 0.696174 F\n0.900216 0.460437 0.207420 F\n0.627839 0.996567 0.754030 F\n0.951537 0.647612 0.423089 F\n0.702906 0.686835 0.915801 F\n0.592373 0.820184 0.549029 F\n0.263064 0.171077 0.873372 F\n0.156238 0.906112 0.626544 F\n0.748497 0.876619 0.124857 F\n",
"nsites": 27,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 3.5843794808284306,
"density_atomic": 0.08837903343611561,
"volume": 305.5023227824372,
"volume_molar": 6.813992556677007,
"formula_full": "Li3 V6 O3 F15",
"formula_reduced": "LiV2OF5",
"formula_anonymous": "ABC2D5",
"energy_above_hull": 1.1312614791666666,
"spacegroup": 1
},
{
"id": "jvasp-57792",
"created_at": "2022-09-04T14:37:32.787142Z",
"updated_at": "2022-09-04T14:37:32.787173Z",
"structure_string": "Li6 Ge3 F18\n1.0\n4.226493 -7.320500 -0.000000\n4.226493 7.320500 0.000000\n0.000000 -0.000000 4.587510\nLi Ge F\n6 3 18\ndirect\n0.701873 -0.000000 0.500000 Li\n-0.000000 0.366854 0.000000 Li\n0.633145 0.633145 0.000000 Li\n0.366854 -0.000000 0.000000 Li\n0.298126 0.298126 0.500000 Li\n-0.000000 0.701873 0.500000 Li\n0.666667 0.333333 0.509620 Ge\n0.000000 0.000000 0.000000 Ge\n0.333333 0.666667 0.490380 Ge\n0.873034 0.451267 0.735210 F\n0.109837 0.902823 0.223907 F\n0.126965 0.578232 0.264790 F\n0.451267 0.873034 0.264790 F\n0.421767 0.548733 0.264790 F\n0.548733 0.421767 0.735210 F\n0.578232 0.126965 0.735210 F\n0.763581 0.540732 0.284892 F\n0.540732 0.763581 0.715108 F\n0.459267 0.222849 0.284892 F\n0.222849 0.459267 0.715108 F\n0.792986 0.890162 0.223907 F\n0.236418 0.777151 0.715108 F\n0.902823 0.109837 0.776093 F\n0.207014 0.097176 0.776093 F\n0.890162 0.792986 0.776093 F\n0.777151 0.236418 0.284892 F\n0.097176 0.207014 0.223907 F\n",
"nsites": 27,
"nelements": 3,
"elements": [
"Li",
"Ge",
"F"
],
"chemical_system": "F-Ge-Li",
"density": 3.518711905200589,
"density_atomic": 0.09511211640149489,
"volume": 283.87550421047763,
"volume_molar": 6.331623128412848,
"formula_full": "Li6 Ge3 F18",
"formula_reduced": "Li2GeF6",
"formula_anonymous": "AB2C6",
"energy_above_hull": 0.0004266666666666,
"spacegroup": 150
},
{
"id": "jvasp-53070",
"created_at": "2022-09-04T14:37:32.374111Z",
"updated_at": "2022-09-04T14:37:32.374135Z",
"structure_string": "Ga11 N1 O15\n1.0\n5.863750 -0.001731 0.013416\n0.021676 5.962119 0.001835\n0.249609 0.022195 8.266133\nGa N O\n11 1 15\ndirect\n0.999648 0.256040 0.130259 Ga\n0.500213 0.237882 0.364119 Ga\n0.255633 0.758159 0.249950 Ga\n0.521656 0.496430 0.985391 Ga\n0.251387 0.248395 0.750257 Ga\n0.021554 0.745126 0.867211 Ga\n0.976716 0.007729 0.515388 Ga\n0.743755 0.757296 0.250774 Ga\n0.476799 0.751324 0.633789 Ga\n0.977100 0.494305 0.514346 Ga\n0.524495 0.008772 0.995072 Ga\n0.500141 0.976122 0.234717 N\n0.484803 0.490529 0.755416 O\n0.749582 0.744583 0.000945 O\n0.271238 0.739064 0.007636 O\n0.015966 0.488526 0.741821 O\n0.499787 0.512747 0.240780 O\n0.741459 0.256732 0.008162 O\n0.754420 0.750882 0.499236 O\n0.764945 0.251920 0.486054 O\n0.484570 0.006224 0.762900 O\n0.017693 0.005769 0.743589 O\n0.000013 0.985744 0.259412 O\n0.220695 0.749245 0.492619 O\n0.998932 0.526563 0.260691 O\n0.268303 0.254198 0.995284 O\n0.228506 0.249689 0.504190 O\n",
"nsites": 27,
"nelements": 3,
"elements": [
"Ga",
"N",
"O"
],
"chemical_system": "Ga-N-O",
"density": 5.866854045964923,
"density_atomic": 0.09343620256839238,
"volume": 288.9672231728044,
"volume_molar": 6.445189973973934,
"formula_full": "Ga11 N1 O15",
"formula_reduced": "Ga11NO15",
"formula_anonymous": "AB11C15",
"energy_above_hull": 1.662369678703704,
"spacegroup": 1
},
{
"id": "jvasp-57175",
"created_at": "2022-09-04T14:37:34.971929Z",
"updated_at": "2022-09-04T14:37:34.971955Z",
"structure_string": "Na2 Mg5 P4 O16\n1.0\n5.188448 -0.000666 -0.004768\n-1.648044 7.780146 0.023832\n-0.054882 -2.939399 7.588866\nNa Mg P O\n2 5 4 16\ndirect\n0.437748 0.966139 0.703265 Na\n0.562253 0.033860 0.296735 Na\n0.092936 0.254796 0.781039 Mg\n0.637451 0.406710 0.672008 Mg\n0.907066 0.745203 0.218960 Mg\n0.000000 0.000000 0.000000 Mg\n0.362551 0.593289 0.327992 Mg\n0.381715 0.698028 0.969299 P\n0.618286 0.301972 0.030701 P\n0.868541 0.788508 0.570449 P\n0.131460 0.211492 0.429551 P\n0.264918 0.369845 0.376490 O\n0.115242 0.755197 0.469142 O\n0.657628 0.493757 0.176681 O\n0.757472 0.326328 0.866827 O\n0.342373 0.506243 0.823319 O\n0.242530 0.673672 0.133173 O\n0.740982 0.169637 0.087341 O\n0.317538 0.217458 0.969605 O\n0.069412 0.028555 0.266098 O\n0.930589 0.971445 0.733902 O\n0.682464 0.782542 0.030395 O\n0.884760 0.244802 0.530858 O\n0.327303 0.184324 0.562840 O\n0.259020 0.830362 0.912659 O\n0.672698 0.815675 0.437160 O\n0.735084 0.630155 0.623510 O\n",
"nsites": 27,
"nelements": 4,
"elements": [
"Na",
"Mg",
"P",
"O"
],
"chemical_system": "Mg-Na-O-P",
"density": 2.9639867802472772,
"density_atomic": 0.08804284755623412,
"volume": 306.6688635071094,
"volume_molar": 6.840011343514964,
"formula_full": "Na2 Mg5 P4 O16",
"formula_reduced": "Na2Mg5(PO4)4",
"formula_anonymous": "A2B4C5D16",
"energy_above_hull": 2.0256352314814814,
"spacegroup": 2
},
{
"id": "jvasp-29441",
"created_at": "2022-09-04T14:37:58.790441Z",
"updated_at": "2022-09-04T14:37:58.790458Z",
"structure_string": "Cd1 Hg4 C6 S6 Br4 N6\n1.0\n6.041147 0.000000 1.723344\n3.020574 8.907436 0.861672\n-0.190088 0.000000 12.116587\nCd Hg C S Br N\n1 4 6 6 4 6\ndirect\n0.035630 -0.000000 -0.000000 Cd\n0.474105 0.685701 0.378656 Hg\n0.852760 0.685701 0.621344 Hg\n0.159805 0.314300 0.378656 Hg\n0.538461 0.314300 0.621344 Hg\n0.933429 0.736423 0.854755 C\n0.788183 0.736423 0.145244 C\n0.524608 0.263577 0.145245 C\n0.259626 -0.000000 0.228591 C\n0.488217 -0.000000 0.771409 C\n0.669852 0.263577 0.854755 C\n0.257747 0.385668 0.175348 S\n0.658757 -0.000000 0.642852 S\n0.301609 -0.000000 0.357148 S\n0.433096 0.385668 0.824652 S\n0.643414 0.614333 0.175348 S\n0.818763 0.614333 0.824652 S\n0.061211 0.307597 0.599449 Br\n0.368809 0.692403 0.599448 Br\n0.660660 0.307597 0.400551 Br\n0.968257 0.692403 0.400551 Br\n0.232623 -0.000000 0.136316 N\n0.015838 0.820210 0.879082 N\n0.836047 0.179791 0.879082 N\n0.715130 0.179791 0.120917 N\n0.368939 -0.000000 0.863684 N\n0.894920 0.820210 0.120917 N\n",
"nsites": 27,
"nelements": 6,
"elements": [
"Cd",
"Hg",
"C",
"S",
"Br",
"N"
],
"chemical_system": "Br-C-Cd-Hg-N-S",
"density": 4.013338309655217,
"density_atomic": 0.041226081885737224,
"volume": 654.9252018378455,
"volume_molar": 14.60759908421821,
"formula_full": "Cd1 Hg4 C6 S6 Br4 N6",
"formula_reduced": "CdHg4C6S6(Br2N3)2",
"formula_anonymous": "AB4C4D6E6F6",
"energy_above_hull": 3.304246817407408,
"spacegroup": 42
},
{
"id": "jvasp-29623",
"created_at": "2022-09-04T14:37:59.386144Z",
"updated_at": "2022-09-04T14:37:59.386167Z",
"structure_string": "Cd9 I18\n1.0\n4.286666 -0.000000 0.000000\n-2.143333 3.712362 -0.000000\n0.000000 -0.000000 61.901032\nCd I\n9 18\ndirect\n-0.000000 0.000000 0.805545 Cd\n-0.000000 0.000000 0.361137 Cd\n-0.000000 0.000000 0.138896 Cd\n0.666668 0.333333 0.027776 Cd\n0.666668 0.333333 0.249996 Cd\n-0.000000 0.000000 0.916636 Cd\n-0.000000 0.000000 0.472171 Cd\n0.666668 0.333333 0.583305 Cd\n-0.000000 0.000000 0.694457 Cd\n0.666668 0.333333 0.110902 I\n0.333334 0.666667 0.833563 I\n0.333334 0.666667 0.389153 I\n0.666668 0.333333 0.777541 I\n0.333334 0.666667 0.166924 I\n0.666668 0.333333 0.444178 I\n0.000000 -0.000000 -0.000220 I\n0.333334 0.666667 0.944666 I\n0.333334 0.666667 0.278024 I\n0.333334 0.666667 0.611336 I\n0.333334 0.666667 0.055806 I\n0.666668 0.333333 0.666454 I\n-0.000000 0.000000 0.222003 I\n-0.000000 0.000000 0.555308 I\n0.333334 0.666667 0.722474 I\n0.666668 0.333333 0.333133 I\n0.666668 0.333333 0.888637 I\n0.333334 0.666667 0.500199 I\n",
"nsites": 27,
"nelements": 2,
"elements": [
"Cd",
"I"
],
"chemical_system": "Cd-I",
"density": 5.556044809016162,
"density_atomic": 0.027409171592616275,
"volume": 985.0717271321508,
"volume_molar": 21.97126147957824,
"formula_full": "Cd9 I18",
"formula_reduced": "CdI2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.0001566666666666,
"spacegroup": 156
},
{
"id": "jvasp-35114",
"created_at": "2022-09-04T14:37:39.802137Z",
"updated_at": "2022-09-04T14:37:39.802153Z",
"structure_string": "Ba3 Si2 B6 O16\n1.0\n-5.067115 0.016197 -0.004090\n-0.337755 -7.585098 -0.011060\n1.834066 1.815775 8.204284\nBa Si B O\n3 2 6 16\ndirect\n0.500000 -0.000001 0.500000 Ba\n0.379663 0.418862 0.233461 Ba\n0.620338 0.581137 0.766538 Ba\n0.759074 0.173755 0.940783 Si\n0.240927 0.826244 0.059216 Si\n0.021711 0.908482 0.751785 B\n0.978290 0.091517 0.248215 B\n0.968979 0.306717 0.525232 B\n0.815927 0.757688 0.203488 B\n0.184074 0.242311 0.796512 B\n0.031022 0.693282 0.474768 B\n0.299207 0.674536 0.493777 O\n0.866645 0.943409 0.295451 O\n0.133356 0.056590 0.704548 O\n0.472267 0.274850 0.888693 O\n0.527734 0.725149 0.111306 O\n0.700794 0.325463 0.506222 O\n0.905208 0.770916 0.603602 O\n0.855673 0.636283 0.320466 O\n0.996109 0.704809 0.083975 O\n0.003892 0.295190 0.916025 O\n0.144328 0.363716 0.679533 O\n0.221771 0.029100 0.173582 O\n0.216262 0.823164 0.865951 O\n0.783739 0.176835 0.134049 O\n0.094793 0.229083 0.396397 O\n0.778230 0.970899 0.826417 O\n",
"nsites": 27,
"nelements": 4,
"elements": [
"Ba",
"Si",
"B",
"O"
],
"chemical_system": "B-Ba-O-Si",
"density": 4.156442796900931,
"density_atomic": 0.08565541976445883,
"volume": 315.21648103816966,
"volume_molar": 7.0306593284582535,
"formula_full": "Ba3 Si2 B6 O16",
"formula_reduced": "Ba3Si2(B3O8)2",
"formula_anonymous": "A2B3C6D16",
"energy_above_hull": 3.2602209855555557,
"spacegroup": 2
},
{
"id": "jvasp-25615",
"created_at": "2022-09-04T14:37:50.423664Z",
"updated_at": "2022-09-04T14:37:50.423692Z",
"structure_string": "Sc6 Te3 O18\n1.0\n4.417647 -7.651591 -0.000000\n4.417647 7.651591 0.000000\n0.000000 -0.000000 4.827785\nSc Te O\n6 3 18\ndirect\n0.000000 0.293474 0.500000 Sc\n0.000000 0.629151 0.000000 Sc\n0.293474 0.000000 0.500000 Sc\n0.370849 0.370849 0.000000 Sc\n0.629151 0.000000 0.000000 Sc\n0.706526 0.706526 0.500000 Sc\n0.666667 0.333333 0.497865 Te\n0.333333 0.666667 0.502134 Te\n0.000000 0.000000 0.000000 Te\n0.580197 0.457127 0.272399 O\n0.120720 0.211011 0.779281 O\n0.090292 0.879280 0.779281 O\n0.788990 0.909709 0.779281 O\n0.211011 0.120720 0.220718 O\n0.879280 0.090292 0.220718 O\n0.767716 0.222482 0.722805 O\n0.876930 0.419804 0.272399 O\n0.222482 0.767716 0.277194 O\n0.457127 0.580197 0.727600 O\n0.545234 0.777519 0.277194 O\n0.123070 0.542874 0.727600 O\n0.777519 0.545234 0.722805 O\n0.232285 0.454767 0.277194 O\n0.419804 0.876930 0.727600 O\n0.909709 0.788990 0.220718 O\n0.542874 0.123070 0.272399 O\n0.454767 0.232285 0.722805 O\n",
"nsites": 27,
"nelements": 3,
"elements": [
"Sc",
"Te",
"O"
],
"chemical_system": "O-Sc-Te",
"density": 4.785183711825812,
"density_atomic": 0.08272620273122273,
"volume": 326.37784775064495,
"volume_molar": 7.279604963334198,
"formula_full": "Sc6 Te3 O18",
"formula_reduced": "Sc2TeO6",
"formula_anonymous": "AB2C6",
"energy_above_hull": 2.4117643629629635,
"spacegroup": 150
}
]
}