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=-formula_anonymous&page=18",
"previous": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-formula_anonymous&page=16",
"results": [
{
"id": "jvasp-32740",
"created_at": "2022-09-04T14:36:48.152841Z",
"updated_at": "2022-09-04T14:36:48.152865Z",
"structure_string": "B4 H32 C4 N4\n1.0\n4.900170 0.000000 0.000000\n-0.000000 6.449533 0.000000\n0.000000 0.000000 10.741604\nB H C N\n4 32 4 4\ndirect\n0.816784 0.250000 0.470598 B\n0.683216 0.250000 0.970597 B\n0.183216 0.750000 0.529402 B\n0.316784 0.750000 0.029402 B\n0.120859 0.250000 0.762345 H\n0.316039 0.750000 0.915446 H\n0.226059 0.121982 0.461202 H\n0.794120 0.404723 0.927823 H\n0.294120 0.904723 0.572176 H\n0.205880 0.904723 0.072177 H\n0.816039 0.250000 0.584554 H\n0.205880 0.595277 0.072177 H\n0.705880 0.095277 0.427823 H\n0.794120 0.095277 0.927823 H\n0.437392 0.111718 0.748585 H\n0.937392 0.888282 0.751414 H\n0.726059 0.621982 0.038798 H\n0.726059 0.878017 0.038798 H\n0.273941 0.121982 0.961201 H\n0.273941 0.378017 0.961201 H\n0.773941 0.621982 0.538798 H\n0.062608 0.388282 0.248586 H\n0.294120 0.595277 0.572176 H\n0.379141 0.250000 0.262345 H\n0.226059 0.378017 0.461202 H\n0.562608 0.611717 0.251414 H\n0.937392 0.611717 0.751414 H\n0.183961 0.750000 0.415446 H\n0.620859 0.750000 0.737654 H\n0.562608 0.888282 0.251414 H\n0.879141 0.750000 0.237655 H\n0.773941 0.878017 0.538798 H\n0.437392 0.388282 0.748585 H\n0.705880 0.404723 0.427823 H\n0.683961 0.250000 0.084554 H\n0.062608 0.111718 0.248586 H\n0.838356 0.750000 0.712818 C\n0.661644 0.750000 0.212818 C\n0.338356 0.250000 0.787182 C\n0.161644 0.250000 0.287182 C\n0.627127 0.750000 0.075438 N\n0.127127 0.250000 0.424562 N\n0.872873 0.750000 0.575438 N\n0.372873 0.250000 0.924562 N\n",
"nsites": 44,
"nelements": 4,
"elements": [
"B",
"H",
"C",
"N"
],
"chemical_system": "B-C-H-N",
"density": 0.8783522438971822,
"density_atomic": 0.12961167480879646,
"volume": 339.4755917235769,
"volume_molar": 4.6462949953265245,
"formula_full": "B4 H32 C4 N4",
"formula_reduced": "BH8CN",
"formula_anonymous": "ABCD8",
"energy_above_hull": 3.967564166666667,
"spacegroup": 62
},
{
"id": "jvasp-51349",
"created_at": "2022-09-04T14:36:51.850960Z",
"updated_at": "2022-09-04T14:36:51.850978Z",
"structure_string": "Li1 Ca1 U1 F8\n1.0\n-2.627023 2.627023 5.446409\n2.627023 -2.627023 5.446409\n2.627023 2.627023 -5.446409\nLi Ca U F\n1 1 1 8\ndirect\n0.000000 0.000000 0.000000 Li\n0.250000 0.749999 0.499999 Ca\n0.500000 0.500000 0.000000 U\n0.202649 0.752332 0.103560 F\n0.648771 0.099088 0.896439 F\n0.900911 0.797352 0.549683 F\n0.247667 0.351228 0.450316 F\n0.138647 0.180420 0.630601 F\n0.549818 0.508045 0.369397 F\n0.491955 0.861352 0.041774 F\n0.819579 0.450182 0.958225 F\n",
"nsites": 11,
"nelements": 4,
"elements": [
"Li",
"Ca",
"U",
"F"
],
"chemical_system": "Ca-F-Li-U",
"density": 4.826890622588573,
"density_atomic": 0.07316353685325422,
"volume": 150.3481170143941,
"volume_molar": 8.231068396923929,
"formula_full": "Li1 Ca1 U1 F8",
"formula_reduced": "LiCaUF8",
"formula_anonymous": "ABCD8",
"energy_above_hull": 0.2206771527272727,
"spacegroup": 82
},
{
"id": "jvasp-112055",
"created_at": "2022-09-04T14:38:43.039837Z",
"updated_at": "2022-09-04T14:38:43.039857Z",
"structure_string": "H14 C22 S2 N2 O2\n1.0\n3.816128 -0.006858 0.305261\n0.562246 9.661233 3.580738\n0.009086 0.033981 11.075707\nH C S N O\n14 22 2 2 2\ndirect\n0.178533 0.227534 0.666049 H\n0.103380 0.832839 0.432324 H\n0.624469 0.082110 0.723569 H\n0.625694 0.582376 0.723478 H\n0.542484 0.186216 0.492372 H\n0.543803 0.686479 0.492279 H\n0.930090 0.644470 0.891256 H\n0.102098 0.332549 0.432397 H\n0.507321 0.370559 0.057361 H\n0.507096 0.870467 0.057354 H\n0.458518 0.274413 0.306746 H\n0.458068 0.774265 0.306733 H\n0.179644 0.727760 0.665980 H\n0.929822 0.144497 0.891260 H\n0.914094 0.899584 0.711494 C\n0.825103 0.519883 0.441816 C\n0.825132 0.019916 0.441822 C\n0.962118 0.358144 0.852213 C\n0.040177 0.828684 0.628344 C\n0.039611 0.328568 0.628377 C\n0.998068 0.388613 0.495745 C\n0.998700 0.888763 0.495711 C\n0.914167 0.399601 0.711487 C\n0.962021 0.858133 0.852220 C\n0.683446 0.085984 0.528402 C\n0.792441 0.593645 0.304189 C\n0.730308 0.028311 0.658759 C\n0.730985 0.528452 0.658708 C\n0.792533 0.093705 0.304196 C\n0.842637 0.189029 0.062627 C\n0.842656 0.688990 0.062624 C\n0.611186 0.220364 0.250321 C\n0.610975 0.720275 0.250311 C\n0.636455 0.273788 0.115201 C\n0.636317 0.773717 0.115192 C\n0.684112 0.586113 0.528352 C\n0.999054 0.539949 0.181802 S\n0.998980 0.039972 0.181805 S\n0.929389 0.221569 0.930042 N\n0.929487 0.721547 0.930042 N\n0.003414 0.450188 0.898188 O\n0.003092 0.950197 0.898195 O\n",
"nsites": 42,
"nelements": 5,
"elements": [
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-O-S",
"density": 1.6385025372191964,
"density_atomic": 0.1029659319089469,
"volume": 407.90190717781036,
"volume_molar": 5.848673098326734,
"formula_full": "H14 C22 S2 N2 O2",
"formula_reduced": "H7C11SNO",
"formula_anonymous": "ABCD7E11",
"energy_above_hull": 5.661766035714286,
"spacegroup": 1
},
{
"id": "jvasp-30323",
"created_at": "2022-09-04T14:38:05.229471Z",
"updated_at": "2022-09-04T14:38:05.229497Z",
"structure_string": "Mn2 C2 S2 O14\n1.0\n7.825721 0.000000 0.348922\n0.000000 6.140456 0.000000\n0.352792 0.000000 5.020548\nMn C S O\n2 2 2 14\ndirect\n0.306785 0.750000 0.792575 Mn\n0.693215 0.250000 0.207425 Mn\n0.019344 0.750000 0.712248 C\n0.980656 0.250000 0.287751 C\n0.416911 0.250000 0.738893 S\n0.583088 0.750000 0.261106 S\n0.840006 0.250000 0.470625 O\n0.696514 0.938452 0.190467 O\n0.696514 0.561549 0.190467 O\n0.567443 0.250000 0.886995 O\n0.523299 0.750000 0.551611 O\n0.476700 0.250000 0.448388 O\n0.303486 0.061548 0.809533 O\n0.303486 0.438452 0.809533 O\n0.920091 0.250000 0.047454 O\n0.159994 0.750000 0.529374 O\n0.079909 0.750000 0.952546 O\n0.128818 0.250000 0.333021 O\n0.432557 0.750000 0.113005 O\n0.871181 0.750000 0.666979 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Mn",
"C",
"S",
"O"
],
"chemical_system": "C-Mn-O-S",
"density": 2.9138547687314835,
"density_atomic": 0.08316042564596939,
"volume": 240.4990095306151,
"volume_molar": 7.241594440169728,
"formula_full": "Mn2 C2 S2 O14",
"formula_reduced": "MnCSO7",
"formula_anonymous": "ABCD7",
"energy_above_hull": 3.3464491741379305,
"spacegroup": 11
},
{
"id": "jvasp-91245",
"created_at": "2022-09-04T14:36:09.522965Z",
"updated_at": "2022-09-04T14:36:09.522998Z",
"structure_string": "Nb4 Se4 O4 F28\n1.0\n7.046003 0.000000 0.000000\n-0.000000 7.793471 0.000000\n0.000000 0.000000 11.095696\nNb Se O F\n4 4 4 28\ndirect\n0.799577 0.750000 0.345578 Nb\n0.200423 0.250000 0.654422 Nb\n0.700423 0.750000 0.845578 Nb\n0.299577 0.250000 0.154422 Nb\n0.247651 0.750000 0.499645 Se\n0.747651 0.250000 0.000356 Se\n0.752348 0.250000 0.500356 Se\n0.252349 0.750000 0.999645 Se\n0.485056 0.750000 0.980401 O\n0.014944 0.750000 0.480401 O\n0.514943 0.250000 0.019599 O\n0.985056 0.250000 0.519599 O\n0.806276 0.085387 0.103356 F\n0.693723 0.085387 0.603356 F\n0.806276 0.414613 0.103356 F\n0.306277 0.585387 0.396645 F\n0.193446 0.001275 0.641022 F\n0.693446 0.998725 0.858978 F\n0.806554 0.501275 0.358978 F\n0.306554 0.498725 0.141022 F\n0.806554 0.998725 0.358978 F\n0.306554 0.001275 0.141022 F\n0.193446 0.498725 0.641022 F\n0.306277 0.914613 0.396645 F\n0.693446 0.501275 0.858978 F\n0.504966 0.250000 0.267033 F\n0.995033 0.250000 0.767033 F\n0.495033 0.750000 0.732967 F\n0.193723 0.914613 0.896645 F\n0.105789 0.250000 0.270897 F\n0.394211 0.250000 0.770897 F\n0.894211 0.750000 0.729103 F\n0.630864 0.750000 0.483621 F\n0.130864 0.250000 0.016380 F\n0.369135 0.250000 0.516380 F\n0.869135 0.750000 0.983621 F\n0.193723 0.585387 0.896645 F\n0.693723 0.414613 0.603356 F\n0.004967 0.750000 0.232967 F\n0.605788 0.750000 0.229103 F\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Nb",
"Se",
"O",
"F"
],
"chemical_system": "F-Nb-O-Se",
"density": 3.49775241550492,
"density_atomic": 0.06564954106788867,
"volume": 609.2959577377046,
"volume_molar": 9.17316505498867,
"formula_full": "Nb4 Se4 O4 F28",
"formula_reduced": "NbSeOF7",
"formula_anonymous": "ABCD7",
"energy_above_hull": 0.747025824416667,
"spacegroup": 62
},
{
"id": "jvasp-56705",
"created_at": "2022-09-04T14:38:33.469768Z",
"updated_at": "2022-09-04T14:38:33.469790Z",
"structure_string": "Zr2 Mn2 Tl2 F14\n1.0\n0.000000 6.452957 -0.019694\n8.322917 0.000000 0.000000\n0.000000 -2.982258 -5.722211\nZr Mn Tl F\n2 2 2 14\ndirect\n0.309964 0.750000 0.190219 Zr\n0.690035 0.250000 0.809781 Zr\n0.691282 0.750000 0.808876 Mn\n0.308718 0.250000 0.191123 Mn\n-0.000000 0.500000 0.500000 Tl\n-0.000000 0.000000 0.500000 Tl\n0.335753 0.750000 0.531374 F\n0.503342 0.250000 0.996300 F\n0.699047 0.004914 0.800890 F\n0.338302 0.250000 0.556133 F\n0.496658 0.750000 0.003699 F\n0.300953 0.995086 0.199109 F\n0.664246 0.250000 0.468625 F\n0.968778 0.750000 0.164336 F\n0.661698 0.750000 0.443866 F\n0.031222 0.250000 0.835663 F\n0.699047 0.495086 0.800890 F\n0.056431 0.750000 0.838471 F\n0.300953 0.504915 0.199109 F\n0.943569 0.250000 0.161529 F\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Zr",
"Mn",
"Tl",
"F"
],
"chemical_system": "F-Mn-Tl-Zr",
"density": 5.216963822441584,
"density_atomic": 0.06497429263036607,
"volume": 307.81404753074446,
"volume_molar": 9.268497610677368,
"formula_full": "Zr2 Mn2 Tl2 F14",
"formula_reduced": "ZrMnTlF7",
"formula_anonymous": "ABCD7",
"energy_above_hull": 0.513240631887931,
"spacegroup": 63
},
{
"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-111933",
"created_at": "2022-09-04T14:38:42.785130Z",
"updated_at": "2022-09-04T14:38:42.785157Z",
"structure_string": "Mn2 C2 S2 O14\n1.0\n6.139445 0.000000 0.000000\n0.000000 5.012321 0.413574\n0.000000 0.252639 7.829315\nMn C S O\n2 2 2 14\ndirect\n0.250000 0.207394 0.693269 Mn\n0.750001 0.792606 0.306730 Mn\n0.250000 0.287933 0.980672 C\n0.750001 0.712067 0.019327 C\n0.750001 0.261194 0.583166 S\n0.250000 0.738806 0.416833 S\n0.750001 0.529133 0.159990 O\n0.061546 0.809557 0.303410 O\n0.438454 0.809557 0.303410 O\n0.750001 0.113108 0.432575 O\n0.250000 0.448105 0.476592 O\n0.750001 0.551895 0.523407 O\n0.938455 0.190443 0.696588 O\n0.561547 0.190443 0.696588 O\n0.750001 0.952584 0.079859 O\n0.250000 0.470867 0.840009 O\n0.250000 0.047416 0.920140 O\n0.750001 0.666705 0.871173 O\n0.250000 0.886892 0.567424 O\n0.250000 0.333295 0.128825 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Mn",
"C",
"S",
"O"
],
"chemical_system": "C-Mn-O-S",
"density": 2.9164013652379297,
"density_atomic": 0.08323310464551911,
"volume": 240.28900622147714,
"volume_molar": 7.235271092731256,
"formula_full": "Mn2 C2 S2 O14",
"formula_reduced": "MnCSO7",
"formula_anonymous": "ABCD7",
"energy_above_hull": 3.3464281741379307,
"spacegroup": 11
},
{
"id": "jvasp-57158",
"created_at": "2022-09-04T14:37:32.164441Z",
"updated_at": "2022-09-04T14:37:32.164473Z",
"structure_string": "Zr2 Tl2 Cd2 F14\n1.0\n6.561040 0.028554 -0.000000\n-2.966624 5.852111 -0.000000\n0.000000 -0.000000 8.578411\nZr Tl Cd F\n2 2 2 14\ndirect\n0.192455 0.807545 0.250000 Zr\n0.807545 0.192454 0.750000 Zr\n0.500000 0.500000 0.000000 Tl\n0.500000 0.500000 0.500000 Tl\n0.807647 0.192352 0.250000 Cd\n0.192353 0.807647 0.750000 Cd\n0.172241 0.474241 0.250000 F\n0.202807 0.797193 0.486461 F\n0.525759 0.827759 0.250000 F\n0.564193 0.845014 0.750000 F\n0.474241 0.172240 0.750000 F\n0.827759 0.525758 0.750000 F\n0.154986 0.435807 0.750000 F\n0.797193 0.202807 0.513539 F\n0.009223 0.990778 0.250000 F\n0.435807 0.154986 0.250000 F\n0.845014 0.564192 0.250000 F\n0.797193 0.202807 0.986461 F\n0.202807 0.797193 0.013539 F\n0.990777 0.009222 0.750000 F\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Zr",
"Tl",
"Cd",
"F"
],
"chemical_system": "Cd-F-Tl-Zr",
"density": 5.442931914338443,
"density_atomic": 0.06058719153485542,
"volume": 330.1027740903641,
"volume_molar": 9.939626854193268,
"formula_full": "Zr2 Tl2 Cd2 F14",
"formula_reduced": "ZrTlCdF7",
"formula_anonymous": "ABCD7",
"energy_above_hull": 0.0,
"spacegroup": 63
},
{
"id": "jvasp-22903",
"created_at": "2022-09-04T14:38:29.279037Z",
"updated_at": "2022-09-04T14:38:29.279062Z",
"structure_string": "K4 Hf4 Pd4 F28\n1.0\n6.267455 0.000000 0.000000\n-0.000000 8.917744 0.000000\n0.000000 0.000000 10.636579\nK Hf Pd F\n4 4 4 28\ndirect\n0.266078 0.000000 0.250000 K\n0.233922 0.500000 0.250000 K\n0.733923 0.000000 0.750000 K\n0.766078 0.500000 0.750000 K\n0.750001 0.750000 0.404927 Hf\n0.750001 0.250000 0.095073 Hf\n0.250000 0.250000 0.595073 Hf\n0.250000 0.750000 0.904927 Hf\n0.750001 0.750000 0.089087 Pd\n0.750001 0.250000 0.410913 Pd\n0.250000 0.750000 0.589087 Pd\n0.250000 0.250000 0.910913 Pd\n0.418849 0.677335 0.736898 F\n0.581152 0.677335 0.236898 F\n0.081151 0.177336 0.763102 F\n0.081151 0.822664 0.736898 F\n0.418849 0.322664 0.763102 F\n0.390620 0.053586 0.612680 F\n0.609381 0.946413 0.387320 F\n0.890621 0.553586 0.387320 F\n0.890621 0.446413 0.112680 F\n0.390620 0.946413 0.887320 F\n0.581152 0.322664 0.263102 F\n0.609381 0.053586 0.112680 F\n0.918849 0.177336 0.263102 F\n0.439651 0.664695 0.451502 F\n0.750001 0.750000 0.589983 F\n0.750001 0.250000 0.910018 F\n0.250000 0.250000 0.410018 F\n0.250000 0.750000 0.089982 F\n0.109380 0.446413 0.612680 F\n0.439651 0.335305 0.048498 F\n0.060349 0.164695 0.048498 F\n0.060349 0.835304 0.451502 F\n0.560350 0.335305 0.548498 F\n0.560350 0.664695 0.951502 F\n0.939651 0.835304 0.951502 F\n0.939651 0.164695 0.548498 F\n0.918849 0.822664 0.236898 F\n0.109380 0.553586 0.887320 F\n",
"nsites": 40,
"nelements": 4,
"elements": [
"K",
"Hf",
"Pd",
"F"
],
"chemical_system": "F-Hf-K-Pd",
"density": 5.105924148042577,
"density_atomic": 0.06728399902944669,
"volume": 594.494985092876,
"volume_molar": 8.950331203358502,
"formula_full": "K4 Hf4 Pd4 F28",
"formula_reduced": "KHfPdF7",
"formula_anonymous": "ABCD7",
"energy_above_hull": 0.3240028677500007,
"spacegroup": 52
},
{
"id": "jvasp-32846",
"created_at": "2022-09-04T14:38:01.428194Z",
"updated_at": "2022-09-04T14:38:01.428224Z",
"structure_string": "Mo2 Se2 Cl14 O2\n1.0\n7.087950 0.012739 -2.832361\n-2.741740 7.465648 -0.280916\n-0.109805 0.056185 9.498106\nMo Se Cl O\n2 2 14 2\ndirect\n0.167141 0.347671 0.382653 Mo\n0.832860 0.652329 0.617348 Mo\n0.503331 0.764210 0.212419 Se\n0.496669 0.235790 0.787581 Se\n0.170501 0.629936 0.299549 Cl\n0.599617 0.477684 0.366403 Cl\n0.897274 0.770240 0.864482 Cl\n0.711621 0.890001 0.528529 Cl\n0.315963 0.607232 0.976791 Cl\n0.205225 0.153715 0.807840 Cl\n0.433461 0.012490 0.173352 Cl\n0.288380 0.109998 0.471471 Cl\n0.566539 -0.012490 0.826649 Cl\n0.684037 0.392768 0.023209 Cl\n0.400383 0.522316 0.633597 Cl\n0.102727 0.229760 0.135519 Cl\n0.794776 0.846285 0.192160 Cl\n0.829500 0.370063 0.700451 Cl\n0.946272 0.280986 0.394955 O\n0.053729 0.719014 0.605045 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Mo",
"Se",
"Cl",
"O"
],
"chemical_system": "Cl-Mo-O-Se",
"density": 2.9096148984670145,
"density_atomic": 0.039907291591546,
"volume": 501.1615472355639,
"volume_molar": 15.090326904759776,
"formula_full": "Mo2 Se2 Cl14 O2",
"formula_reduced": "MoSeCl7O",
"formula_anonymous": "ABCD7",
"energy_above_hull": 1.1771251239166671,
"spacegroup": 2
},
{
"id": "jvasp-23033",
"created_at": "2022-09-04T14:38:27.380562Z",
"updated_at": "2022-09-04T14:38:27.380575Z",
"structure_string": "Ba4 Ca4 Al4 F28\n1.0\n0.000000 5.378496 0.008176\n5.397450 0.000000 0.000000\n0.000000 -4.613393 -18.964103\nBa Ca Al F\n4 4 4 28\ndirect\n0.681470 0.761428 0.432515 Ba\n0.318531 0.761428 0.067484 Ba\n0.318531 0.238572 0.567484 Ba\n0.681470 0.238572 0.932515 Ba\n0.500000 0.321299 0.250000 Ca\n0.000000 0.794462 0.250000 Ca\n0.500001 0.678701 0.750000 Ca\n0.000000 0.205538 0.750000 Ca\n0.181513 0.774031 0.880525 Al\n0.818488 0.774031 0.619474 Al\n0.818488 0.225969 0.119474 Al\n0.181513 0.225969 0.380525 Al\n0.882465 0.138804 0.318754 F\n0.964304 0.407067 0.063681 F\n0.117536 0.861195 0.681245 F\n0.882465 0.861195 0.818754 F\n0.117536 0.138804 0.181245 F\n0.724617 0.361716 0.807698 F\n0.760772 0.486472 0.173693 F\n0.760772 0.513528 0.673693 F\n0.239229 0.513528 0.826306 F\n0.275384 0.361716 0.692301 F\n0.035697 0.407067 0.436319 F\n0.239229 0.486472 0.326306 F\n0.035697 0.592933 0.936319 F\n0.657399 0.969966 0.675771 F\n0.501744 0.718885 0.560350 F\n0.498257 0.718885 0.939649 F\n0.498257 0.281115 0.439649 F\n0.501744 0.281115 0.060350 F\n0.724617 0.638284 0.307698 F\n0.342602 0.969966 0.824229 F\n0.342602 0.030034 0.324229 F\n0.657399 0.030034 0.175771 F\n0.160624 0.951128 0.434260 F\n0.839377 0.951128 0.065740 F\n0.839377 0.048872 0.565740 F\n0.160624 0.048872 0.934260 F\n0.964304 0.592933 0.563681 F\n0.275384 0.638284 0.192301 F\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Ba",
"Ca",
"Al",
"F"
],
"chemical_system": "Al-Ba-Ca-F",
"density": 4.071939343563541,
"density_atomic": 0.07268400344622632,
"volume": 550.3274187365467,
"volume_molar": 8.285372949297365,
"formula_full": "Ba4 Ca4 Al4 F28",
"formula_reduced": "BaCaAlF7",
"formula_anonymous": "ABCD7",
"energy_above_hull": 0.0,
"spacegroup": 13
}
]
}