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{
"count": 55712,
"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-elements&page=652",
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"results": [
{
"id": "jvasp-11055",
"created_at": "2022-09-04T14:37:30.714001Z",
"updated_at": "2022-09-04T14:37:30.714020Z",
"structure_string": "Ca1 Mn2 Si4 O12\n1.0\n5.299833 -0.050897 0.987635\n1.181505 6.327213 0.589526\n0.026418 0.029683 6.463400\nCa Mn Si O\n1 2 4 12\ndirect\n0.250001 0.699137 0.300861 Ca\n0.750001 0.911265 0.088733 Mn\n0.249999 0.099621 0.900379 Mn\n0.251528 0.205591 0.386073 Si\n0.248472 0.613927 0.794407 Si\n0.759678 0.381145 0.205857 Si\n0.740324 0.794141 0.618856 Si\n0.655199 0.952843 0.811383 O\n0.844802 0.188617 0.047155 O\n0.684635 0.624011 0.109981 O\n0.815364 0.890018 0.375989 O\n0.291940 0.381414 0.909368 O\n0.505041 0.660374 0.621395 O\n-0.005040 0.378605 0.339625 O\n0.333337 0.037907 0.198517 O\n0.018516 0.640168 0.650589 O\n0.481485 0.349412 0.359831 O\n0.208061 0.090632 0.618585 O\n0.166667 0.801482 0.962094 O\n",
"nsites": 19,
"nelements": 4,
"elements": [
"Ca",
"Mn",
"Si",
"O"
],
"chemical_system": "Ca-Mn-O-Si",
"density": 3.4778884991384587,
"density_atomic": 0.08759675981423676,
"volume": 216.90300006863959,
"volume_molar": 6.8748441983138795,
"formula_full": "Ca1 Mn2 Si4 O12",
"formula_reduced": "CaMn2(SiO3)4",
"formula_anonymous": "AB2C4D12",
"energy_above_hull": 3.1450190159346643,
"spacegroup": 5
},
{
"id": "jvasp-97685",
"created_at": "2022-09-04T14:36:00.983043Z",
"updated_at": "2022-09-04T14:36:00.983071Z",
"structure_string": "Ca12 Mn8 Si12 O48\n1.0\n9.882427 0.000000 -3.493966\n-4.941214 8.558433 -3.493966\n-0.000000 -0.000000 10.481897\nCa Mn Si O\n12 8 12 48\ndirect\n0.875001 0.625000 0.250000 Ca\n0.625001 0.875000 0.749999 Ca\n0.875000 0.749999 0.624999 Ca\n0.625000 0.249999 0.875000 Ca\n0.750001 0.625000 0.875000 Ca\n0.750001 0.125000 0.375000 Ca\n0.250001 0.375000 0.125000 Ca\n0.250000 0.875000 0.624999 Ca\n0.375000 0.749999 0.125000 Ca\n0.125000 0.249999 0.374999 Ca\n0.375001 0.125000 0.250000 Ca\n0.125000 0.375000 0.750000 Ca\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 1.000000 Mn\n0.500000 -0.000000 0.500000 Mn\n0.500000 -0.000000 1.000000 Mn\n0.000000 0.000000 0.500001 Mn\n0.000000 0.500000 1.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.250001 0.125000 0.875001 Si\n0.625000 0.749999 0.375000 Si\n0.250000 0.625000 0.374999 Si\n0.375001 0.625000 0.750000 Si\n0.875001 0.125000 0.750000 Si\n0.750001 0.375000 0.625000 Si\n0.125000 0.749999 0.875000 Si\n0.625001 0.375000 0.250000 Si\n0.375000 0.249999 0.625000 Si\n0.750001 0.875000 0.125000 Si\n0.125000 0.875000 0.250000 Si\n0.875000 0.249999 0.125000 Si\n0.194251 0.204795 0.588431 O\n0.795205 0.411569 0.805749 O\n0.010545 0.305749 0.894181 O\n0.116364 0.605820 0.911569 O\n0.204795 0.588431 0.194251 O\n0.204796 0.116364 0.010545 O\n0.588431 0.194251 0.204795 O\n0.605820 0.194251 0.489456 O\n0.704796 0.694250 0.088431 O\n0.911570 0.295205 0.305749 O\n0.805750 0.795205 0.411569 O\n0.105820 0.616363 0.411569 O\n0.694251 0.088431 0.704795 O\n0.088432 0.704795 0.694251 O\n0.989456 0.795205 0.883635 O\n0.805750 0.510545 0.394180 O\n0.411569 0.105820 0.616364 O\n0.394181 0.805749 0.510544 O\n0.883636 0.989455 0.795204 O\n0.616364 0.411569 0.105820 O\n0.105820 0.989455 0.694251 O\n0.394180 0.088431 0.883636 O\n0.088432 0.883636 0.394180 O\n0.510544 0.616363 0.704795 O\n0.616364 0.704795 0.510544 O\n0.694251 0.105820 0.989455 O\n0.510544 0.394180 0.805749 O\n0.305749 0.911568 0.295204 O\n0.411570 0.805749 0.795205 O\n0.295205 0.489455 0.383635 O\n0.010545 0.204795 0.116364 O\n0.194251 0.489455 0.605819 O\n0.588431 0.894180 0.383635 O\n0.116364 0.010545 0.204795 O\n0.489456 0.605820 0.194251 O\n0.383636 0.588431 0.894180 O\n0.894181 0.010545 0.305749 O\n0.795205 0.883636 0.989455 O\n0.605820 0.911568 0.116363 O\n0.489456 0.383636 0.295204 O\n0.383637 0.295205 0.489455 O\n0.305750 0.894180 0.010544 O\n0.295205 0.305749 0.911569 O\n0.704796 0.510545 0.616363 O\n0.989456 0.694250 0.105819 O\n0.883636 0.394180 0.088430 O\n0.911570 0.116364 0.605820 O\n0.894180 0.383636 0.588431 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Ca",
"Mn",
"Si",
"O"
],
"chemical_system": "Ca-Mn-O-Si",
"density": 3.793763020080778,
"density_atomic": 0.09023857511521388,
"volume": 886.5388210957278,
"volume_molar": 6.673576962303662,
"formula_full": "Ca12 Mn8 Si12 O48",
"formula_reduced": "Ca3Mn2(SiO4)3",
"formula_anonymous": "A2B3C3D12",
"energy_above_hull": 2.732894177137931,
"spacegroup": 230
},
{
"id": "jvasp-10749",
"created_at": "2022-09-04T14:37:07.064475Z",
"updated_at": "2022-09-04T14:37:07.064487Z",
"structure_string": "Ca3 Mn2 Sb2 O12\n1.0\n0.000000 5.351631 0.004136\n7.705238 0.000000 0.000000\n0.000000 -0.031712 -5.408690\nCa Mn Sb O\n3 2 2 12\ndirect\n0.557748 0.000000 0.489291 Ca\n0.450046 0.500000 0.508711 Ca\n0.958997 0.500000 0.992487 Ca\n0.999557 0.757533 0.498262 Mn\n0.999557 0.242467 0.498262 Mn\n0.491154 0.757525 0.000898 Sb\n0.491154 0.242476 0.000898 Sb\n0.304154 0.780027 0.317094 O\n0.990292 0.000000 0.578786 O\n0.709713 0.290426 0.705411 O\n0.518901 0.500000 0.080970 O\n0.794960 0.206089 0.214041 O\n0.304154 0.219973 0.317094 O\n0.794960 0.793911 0.214041 O\n0.462878 0.000000 0.902971 O\n0.208425 0.307467 0.781476 O\n0.709713 0.709575 0.705411 O\n0.208425 0.692533 0.781476 O\n0.006278 0.500000 0.418865 O\n",
"nsites": 19,
"nelements": 4,
"elements": [
"Ca",
"Mn",
"Sb",
"O"
],
"chemical_system": "Ca-Mn-O-Sb",
"density": 4.95581407486122,
"density_atomic": 0.08519051816875241,
"volume": 223.0295155895546,
"volume_molar": 7.069027034289011,
"formula_full": "Ca3 Mn2 Sb2 O12",
"formula_reduced": "Ca3Mn2(SbO6)2",
"formula_anonymous": "A2B2C3D12",
"energy_above_hull": 2.4942636811978214,
"spacegroup": 6
},
{
"id": "jvasp-56662",
"created_at": "2022-09-04T14:38:35.036771Z",
"updated_at": "2022-09-04T14:38:35.036797Z",
"structure_string": "Ca4 Mn2 Sb2 O12\n1.0\n0.000000 5.520622 -0.042725\n7.699176 0.000000 0.000000\n0.000000 -0.318724 -5.619225\nCa Mn Sb O\n4 2 2 12\ndirect\n0.479522 0.750000 0.437316 Ca\n0.520478 0.250000 0.562682 Ca\n0.996254 0.750000 0.959726 Ca\n0.003747 0.250000 0.040272 Ca\n0.500000 0.500000 -0.000000 Mn\n0.500000 0.000000 -0.000000 Mn\n0.000000 0.500000 0.500000 Sb\n0.000000 0.000000 0.500000 Sb\n0.301718 0.548993 0.704875 O\n0.581014 0.750000 0.031890 O\n0.698282 0.048993 0.295124 O\n0.105805 0.250000 0.461896 O\n0.186931 0.949569 0.215896 O\n0.813069 0.050432 0.784103 O\n0.186931 0.550432 0.215896 O\n0.301718 0.951007 0.704875 O\n0.894195 0.750000 0.538102 O\n0.698282 0.451007 0.295124 O\n0.813069 0.449568 0.784103 O\n0.418987 0.250000 0.968108 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ca",
"Mn",
"Sb",
"O"
],
"chemical_system": "Ca-Mn-O-Sb",
"density": 4.904226072706395,
"density_atomic": 0.08370101315560537,
"volume": 238.94573370120096,
"volume_molar": 7.194824211750539,
"formula_full": "Ca4 Mn2 Sb2 O12",
"formula_reduced": "Ca2MnSbO6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.0892915181379306,
"spacegroup": 11
},
{
"id": "jvasp-45598",
"created_at": "2022-09-04T14:37:28.408443Z",
"updated_at": "2022-09-04T14:37:28.408462Z",
"structure_string": "Ca2 Mn2 Ge4 O12\n1.0\n5.386762 -0.116983 1.079899\n1.227478 6.737217 0.816889\n-0.135078 0.100172 6.894622\nCa Mn Ge O\n2 2 4 12\ndirect\n0.750000 0.307632 0.692368 Ca\n0.250000 0.692368 0.307632 Ca\n0.750000 0.907962 0.092039 Mn\n0.250000 0.092039 0.907961 Mn\n0.768720 0.384694 0.185817 Ge\n0.731280 0.814183 0.615306 Ge\n0.231280 0.615306 0.814183 Ge\n0.268720 0.185817 0.384694 Ge\n0.637927 0.984555 0.792997 O\n0.862073 0.207004 0.015446 O\n0.644829 0.626614 0.107051 O\n0.855171 0.892950 0.373387 O\n0.355171 0.373387 0.892949 O\n0.977280 0.605895 0.677352 O\n0.022719 0.394106 0.322648 O\n0.477280 0.677353 0.605894 O\n0.137927 0.792997 0.984554 O\n0.522719 0.322648 0.394106 O\n0.144829 0.107051 0.626613 O\n0.362073 0.015446 0.207003 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ca",
"Mn",
"Ge",
"O"
],
"chemical_system": "Ca-Ge-Mn-O",
"density": 4.433791249978529,
"density_atomic": 0.07939790326557683,
"volume": 251.89582063776052,
"volume_molar": 7.5847604436815335,
"formula_full": "Ca2 Mn2 Ge4 O12",
"formula_reduced": "CaMn(GeO3)2",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.170818056137931,
"spacegroup": 15
},
{
"id": "jvasp-27716",
"created_at": "2022-09-04T14:37:05.814452Z",
"updated_at": "2022-09-04T14:37:05.814471Z",
"structure_string": "Ca2 Mn2 Ge4 O12\n1.0\n5.386499 -0.117078 1.079736\n1.227191 6.736973 0.817275\n-0.135222 0.100626 6.894369\nCa Mn Ge O\n2 2 4 12\ndirect\n0.750000 0.307638 0.692363 Ca\n0.250000 0.692362 0.307637 Ca\n0.750000 0.907971 0.092029 Mn\n0.250000 0.092029 0.907972 Mn\n0.768711 0.384698 0.185810 Ge\n0.731289 0.814190 0.615302 Ge\n0.231289 0.615302 0.814190 Ge\n0.268711 0.185810 0.384698 Ge\n0.637917 0.984553 0.792985 O\n0.862083 0.207014 0.015447 O\n0.644799 0.626628 0.107028 O\n0.855202 0.892972 0.373372 O\n0.355202 0.373372 0.892972 O\n0.977276 0.605883 0.677357 O\n0.022725 0.394117 0.322643 O\n0.477275 0.677356 0.605883 O\n0.137917 0.792986 0.984553 O\n0.522725 0.322643 0.394117 O\n0.144799 0.107028 0.626628 O\n0.362083 0.015447 0.207015 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ca",
"Mn",
"Ge",
"O"
],
"chemical_system": "Ca-Ge-Mn-O",
"density": 4.434331057123814,
"density_atomic": 0.07940756983603245,
"volume": 251.8651564491611,
"volume_molar": 7.5838371233813495,
"formula_full": "Ca2 Mn2 Ge4 O12",
"formula_reduced": "CaMn(GeO3)2",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.170823056137931,
"spacegroup": 15
},
{
"id": "jvasp-98590",
"created_at": "2022-09-04T14:35:48.146698Z",
"updated_at": "2022-09-04T14:35:48.146713Z",
"structure_string": "Ca8 Mn4 Ga4 O20\n1.0\n5.349898 -0.000003 -0.000001\n0.000003 5.580949 0.000004\n0.000001 -0.000007 14.917796\nCa Mn Ga O\n8 4 4 20\ndirect\n0.018507 0.525284 0.608554 Ca\n0.981488 0.474717 0.108555 Ca\n0.518508 0.974717 0.608554 Ca\n0.481488 0.025284 0.108556 Ca\n0.518511 0.974716 0.891445 Ca\n0.018509 0.525284 0.891445 Ca\n0.981488 0.474717 0.391445 Ca\n0.481490 0.025283 0.391446 Ca\n0.000000 -0.000002 0.500000 Mn\n0.499999 0.499998 0.500000 Mn\n0.499998 0.499999 -0.000000 Mn\n-0.000001 0.000001 0.000000 Mn\n0.047025 0.065664 0.749999 Ga\n0.952976 0.934339 0.250001 Ga\n0.547026 0.434337 0.750000 Ga\n0.452976 0.565664 0.250000 Ga\n0.738018 0.763455 0.015059 O\n0.901914 0.379023 0.750000 O\n0.965324 0.925952 0.642124 O\n0.465325 0.574052 0.642125 O\n0.098088 0.620980 0.250001 O\n0.261981 0.236544 0.984941 O\n0.034679 0.074052 0.357876 O\n0.761981 0.263454 0.984941 O\n0.238020 0.736548 0.484940 O\n0.965323 0.925948 0.857873 O\n0.238016 0.736545 0.015059 O\n0.738021 0.763451 0.484940 O\n0.598090 0.879021 0.250001 O\n0.534677 0.425946 0.357875 O\n0.261976 0.236549 0.515060 O\n0.401914 0.120979 0.750000 O\n0.034680 0.074053 0.142128 O\n0.465326 0.574051 0.857875 O\n0.761976 0.263449 0.515058 O\n0.534676 0.425950 0.142126 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Ca",
"Mn",
"Ga",
"O"
],
"chemical_system": "Ca-Ga-Mn-O",
"density": 4.247293479452639,
"density_atomic": 0.0808247334572977,
"volume": 445.4082118194668,
"volume_molar": 7.450863742324236,
"formula_full": "Ca8 Mn4 Ga4 O20",
"formula_reduced": "Ca2MnGaO5",
"formula_anonymous": "ABC2D5",
"energy_above_hull": 1.6819531007088124,
"spacegroup": 62
},
{
"id": "jvasp-10939",
"created_at": "2022-09-04T14:37:07.261614Z",
"updated_at": "2022-09-04T14:37:07.261642Z",
"structure_string": "Ca3 Mn2 Ga2 O10\n1.0\n5.342267 -0.027068 0.010486\n-0.075295 5.621336 0.007361\n-2.513770 -2.605527 6.944345\nCa Mn Ga O\n3 2 2 10\ndirect\n0.399431 0.875620 0.811208 Ca\n0.102038 0.566393 0.218457 Ca\n0.886335 0.428981 0.770354 Ca\n0.989277 -0.001589 0.012811 Mn\n0.493365 0.486180 0.009990 Mn\n0.296205 0.169408 0.494465 Ga\n0.780585 0.838693 0.489823 Ga\n0.198877 0.229948 0.957531 O\n0.228141 0.762853 0.024689 O\n0.083337 0.195537 0.267397 O\n0.810292 0.805188 0.725938 O\n0.142619 0.869590 0.504948 O\n0.320997 0.433710 0.720822 O\n0.713234 0.244940 0.957772 O\n0.637822 0.133237 0.491998 O\n0.583841 0.562901 0.272141 O\n0.748763 0.742636 0.031539 O\n",
"nsites": 17,
"nelements": 4,
"elements": [
"Ca",
"Mn",
"Ga",
"O"
],
"chemical_system": "Ca-Ga-Mn-O",
"density": 4.211746268648471,
"density_atomic": 0.08142447696071727,
"volume": 208.78242801856186,
"volume_molar": 7.395983351425573,
"formula_full": "Ca3 Mn2 Ga2 O10",
"formula_reduced": "Ca3Mn2(GaO5)2",
"formula_anonymous": "A2B2C3D10",
"energy_above_hull": 2.1002279642799184,
"spacegroup": 1
},
{
"id": "jvasp-120575",
"created_at": "2022-09-04T14:38:51.399522Z",
"updated_at": "2022-09-04T14:38:51.399533Z",
"structure_string": "Ca4 Mn2 Ga2 O10\n1.0\n5.069068 -0.000883 -1.706178\n-0.626163 5.244264 -1.863955\n-0.002048 -0.013092 8.378853\nCa Mn Ga O\n4 2 2 10\ndirect\n0.605791 0.135492 0.215830 Ca\n0.389981 0.864516 0.784185 Ca\n0.105792 0.580346 0.215827 Ca\n0.889981 0.419659 0.784185 Ca\n0.985639 -0.000000 -0.000003 Mn\n0.485641 0.500001 -0.000002 Mn\n0.279109 0.182343 0.500006 Ga\n0.779111 0.817659 0.500004 Ga\n0.223405 0.231061 0.971994 O\n0.251291 0.768815 0.028000 O\n0.089998 0.214775 0.283907 O\n0.806029 0.785217 0.716084 O\n0.634755 0.129967 0.500001 O\n0.306043 0.430850 0.716099 O\n0.134754 0.870041 0.500003 O\n0.723402 0.240925 0.971989 O\n0.589994 0.569151 0.283897 O\n0.751291 0.759190 0.028001 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Ca",
"Mn",
"Ga",
"O"
],
"chemical_system": "Ca-Ga-Mn-O",
"density": 4.249683648086998,
"density_atomic": 0.08087021765652354,
"volume": 222.57884944060118,
"volume_molar": 7.446673119611932,
"formula_full": "Ca4 Mn2 Ga2 O10",
"formula_reduced": "Ca2MnGaO5",
"formula_anonymous": "ABC2D5",
"energy_above_hull": 1.6819286562643678,
"spacegroup": 46
},
{
"id": "jvasp-52963",
"created_at": "2022-09-04T14:37:05.436061Z",
"updated_at": "2022-09-04T14:37:05.436081Z",
"structure_string": "Ca6 Mn2 Co2 O12\n1.0\n6.332969 0.012767 -0.216970\n-0.224967 6.328985 -0.216970\n0.012296 0.012767 6.336673\nCa Mn Co O\n6 2 2 12\ndirect\n0.386863 0.113138 0.750000 Ca\n0.613138 0.886862 0.250000 Ca\n0.113138 0.750000 0.386862 Ca\n0.750000 0.386862 0.113138 Ca\n0.886863 0.250001 0.613138 Ca\n0.250000 0.613138 0.886862 Ca\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.250000 0.250000 0.250000 Co\n0.750000 0.750000 0.750000 Co\n0.954823 0.084848 0.286544 O\n0.213457 0.415153 0.545177 O\n0.545178 0.213457 0.415153 O\n0.286543 0.954822 0.084847 O\n0.786544 0.584847 0.454822 O\n0.454822 0.786544 0.584847 O\n0.915153 0.713456 0.045178 O\n0.584848 0.454823 0.786543 O\n0.084848 0.286544 0.954822 O\n0.415153 0.545178 0.213456 O\n0.713457 0.045178 0.915152 O\n0.045178 0.915153 0.713456 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Ca",
"Mn",
"Co",
"O"
],
"chemical_system": "Ca-Co-Mn-O",
"density": 4.31551929426692,
"density_atomic": 0.08660220869156426,
"volume": 254.03509139534188,
"volume_molar": 6.9537958107373345,
"formula_full": "Ca6 Mn2 Co2 O12",
"formula_reduced": "Ca3MnCoO6",
"formula_anonymous": "ABC3D6",
"energy_above_hull": 2.047106400125392,
"spacegroup": 167
},
{
"id": "jvasp-112793",
"created_at": "2022-09-04T14:38:43.768623Z",
"updated_at": "2022-09-04T14:38:43.768647Z",
"structure_string": "Ca6 Mn2 Co2 O12\n1.0\n6.319990 -0.016608 -0.231706\n-0.246115 6.348508 -0.236927\n-0.016924 -0.017507 6.323961\nCa Mn Co O\n6 2 2 12\ndirect\n0.884778 0.249954 0.615200 Ca\n0.612603 0.887735 0.246429 Ca\n0.253630 0.612276 0.887408 Ca\n0.115202 0.750021 0.384783 Ca\n0.387427 0.112259 0.753595 Ca\n0.746396 0.387711 0.112614 Ca\n0.499958 0.500024 0.500011 Mn\n0.000013 0.000028 0.999964 Mn\n0.756860 0.749880 0.743277 Co\n0.243228 0.249992 0.256796 Co\n0.911136 0.713023 0.042279 O\n0.209627 0.417892 0.544214 O\n0.418536 0.549480 0.213419 O\n0.542317 0.213056 0.411146 O\n0.581416 0.450490 0.786606 O\n0.955756 0.082142 0.290317 O\n0.790328 0.582197 0.455826 O\n0.088837 0.286979 0.957695 O\n0.286585 0.950521 0.081477 O\n0.044280 0.917951 0.709635 O\n0.457661 0.786949 0.588836 O\n0.713444 0.049455 0.918478 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Ca",
"Mn",
"Co",
"O"
],
"chemical_system": "Ca-Co-Mn-O",
"density": 4.321983424688803,
"density_atomic": 0.08673192841557267,
"volume": 253.65514640223208,
"volume_molar": 6.943395436966587,
"formula_full": "Ca6 Mn2 Co2 O12",
"formula_reduced": "Ca3MnCoO6",
"formula_anonymous": "ABC3D6",
"energy_above_hull": 2.045553672852664,
"spacegroup": 15
},
{
"id": "jvasp-98206",
"created_at": "2022-09-04T14:35:46.264361Z",
"updated_at": "2022-09-04T14:35:46.264387Z",
"structure_string": "Ca4 Mn2 Al2 O10\n1.0\n5.042428 0.000000 -1.655469\n-0.597441 5.254425 -1.819758\n-0.083073 -0.127085 8.254118\nCa Mn Al O\n4 2 2 10\ndirect\n0.618398 0.079671 0.219831 Ca\n0.898567 0.359841 0.780172 Ca\n0.398567 0.920329 0.780169 Ca\n0.118394 0.640159 0.219828 Ca\n0.997975 -0.000000 -0.000000 Mn\n0.497973 0.500000 -0.000000 Mn\n0.788715 0.675946 0.499998 Al\n0.288717 0.324054 0.500002 Al\n0.735718 0.731709 0.971866 O\n0.623024 0.393424 0.500003 O\n0.235718 0.740154 0.971867 O\n0.820101 0.924759 0.706344 O\n0.113757 0.075241 0.293656 O\n0.320111 0.281600 0.706357 O\n0.613753 0.718400 0.293643 O\n0.123021 0.606576 0.499997 O\n0.263851 0.259846 0.028133 O\n0.763851 0.268291 0.028134 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Ca",
"Mn",
"Al",
"O"
],
"chemical_system": "Al-Ca-Mn-O",
"density": 3.710291689594944,
"density_atomic": 0.083072228344691,
"volume": 216.67891133620168,
"volume_molar": 7.249282798834256,
"formula_full": "Ca4 Mn2 Al2 O10",
"formula_reduced": "Ca2MnAlO5",
"formula_anonymous": "ABC2D5",
"energy_above_hull": 1.9230375979310343,
"spacegroup": 46
}
]
}