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=-nelements&page=380",
"previous": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-nelements&page=378",
"results": [
{
"id": "jvasp-89055",
"created_at": "2022-09-04T14:35:48.278937Z",
"updated_at": "2022-09-04T14:35:48.278961Z",
"structure_string": "Ti4 Mn1 P6 O24\n1.0\n7.432775 -0.038996 4.284187\n2.457151 7.014989 4.284189\n-0.055287 -0.038999 8.578890\nTi Mn P O\n4 1 6 24\ndirect\n0.867484 0.867484 0.867484 Ti\n0.354018 0.354017 0.354018 Ti\n0.132516 0.132516 0.132516 Ti\n0.645983 0.645982 0.645983 Ti\n0.500000 0.500000 0.500000 Mn\n0.956036 0.253119 0.530746 P\n0.043964 0.746880 0.469254 P\n0.469254 0.043964 0.746880 P\n0.530746 0.956035 0.253120 P\n0.253119 0.530746 0.956036 P\n0.746881 0.469254 0.043965 P\n0.444333 0.237635 0.582586 O\n0.117192 0.317464 0.488953 O\n0.417414 0.555666 0.762365 O\n0.555667 0.762365 0.417414 O\n0.762365 0.417413 0.555667 O\n0.582586 0.444333 0.237635 O\n0.912472 0.281220 0.053829 O\n0.634960 0.006021 0.796486 O\n0.281220 0.053828 0.912472 O\n0.053828 0.912472 0.281220 O\n0.087528 0.718780 0.946172 O\n0.718780 0.946171 0.087529 O\n0.946172 0.087528 0.718780 O\n0.682536 0.511047 0.882808 O\n0.796486 0.634959 0.006022 O\n0.511047 0.882808 0.682536 O\n0.317464 0.488953 0.117192 O\n0.488953 0.117192 0.317464 O\n0.993979 0.203514 0.365041 O\n0.365041 0.993978 0.203515 O\n0.203514 0.365040 0.993979 O\n0.006021 0.796485 0.634960 O\n0.882808 0.682535 0.511047 O\n0.237635 0.582586 0.444334 O\n",
"nsites": 35,
"nelements": 4,
"elements": [
"Ti",
"Mn",
"P",
"O"
],
"chemical_system": "Mn-O-P-Ti",
"density": 3.0077333041550376,
"density_atomic": 0.07766824196182097,
"volume": 450.6346367052417,
"volume_molar": 7.753672038772652,
"formula_full": "Ti4 Mn1 P6 O24",
"formula_reduced": "Ti4Mn(PO4)6",
"formula_anonymous": "AB4C6D24",
"energy_above_hull": 3.444759073563218,
"spacegroup": 148
},
{
"id": "jvasp-50508",
"created_at": "2022-09-04T14:35:47.551099Z",
"updated_at": "2022-09-04T14:35:47.551116Z",
"structure_string": "Li5 Cu3 Sb2 O10\n1.0\n5.252020 -0.034337 -0.032592\n-1.372294 5.372989 0.074719\n-1.983997 -2.309407 7.226307\nLi Cu Sb O\n5 3 2 10\ndirect\n0.226910 0.884495 0.377196 Li\n0.411524 0.303584 0.806438 Li\n0.500000 0.500000 0.500000 Li\n0.588476 0.696415 0.193563 Li\n0.773091 0.115504 0.622805 Li\n0.000000 0.500000 0.000000 Cu\n0.711435 0.886210 0.901240 Cu\n0.288566 0.113789 0.098760 Cu\n0.889552 0.303212 0.300780 Sb\n0.110448 0.696787 0.699221 Sb\n0.648765 0.337706 0.069716 O\n0.061548 0.028359 0.824505 O\n0.351236 0.662293 0.930285 O\n0.142149 0.342359 0.555493 O\n0.214611 0.524193 0.249990 O\n0.450823 0.884587 0.655935 O\n0.549178 0.115412 0.344065 O\n0.785389 0.475807 0.750011 O\n0.857851 0.657641 0.444508 O\n0.938453 0.971640 0.175495 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Cu",
"Sb",
"O"
],
"chemical_system": "Cu-Li-O-Sb",
"density": 5.117837468634997,
"density_atomic": 0.0980201783030892,
"volume": 204.03962068052758,
"volume_molar": 6.14377658177572,
"formula_full": "Li5 Cu3 Sb2 O10",
"formula_reduced": "Li5Cu3(SbO5)2",
"formula_anonymous": "A2B3C5D10",
"energy_above_hull": 1.7876869275,
"spacegroup": 2
},
{
"id": "jvasp-62413",
"created_at": "2022-09-04T14:35:48.102331Z",
"updated_at": "2022-09-04T14:35:48.102354Z",
"structure_string": "Au4 C4 S8 Cl12\n1.0\n5.098832 7.514913 0.061753\n-5.098832 7.514913 0.061753\n0.000000 5.644359 9.095171\nAu C S Cl\n4 4 8 12\ndirect\n0.945366 0.710536 0.539312 Au\n0.289464 0.054634 0.960687 Au\n0.054634 0.289464 0.460687 Au\n0.710536 0.945366 0.039312 Au\n0.251650 0.697415 0.550406 C\n0.302585 0.748350 0.949593 C\n0.748350 0.302585 0.449593 C\n0.697415 0.251650 0.050406 C\n0.147413 0.835145 0.074554 S\n0.164855 0.852587 0.425445 S\n0.548465 0.138576 0.168270 S\n0.861424 0.451535 0.331729 S\n0.451535 0.861424 0.831729 S\n0.138576 0.548465 0.668270 S\n0.852587 0.164855 0.925445 S\n0.835145 0.147413 0.574554 S\n0.896876 0.787446 0.885484 Cl\n0.435834 0.692796 0.554695 Cl\n0.307204 0.564166 0.945304 Cl\n0.564166 0.307204 0.445304 Cl\n0.692796 0.435834 0.054695 Cl\n0.787446 0.896876 0.385484 Cl\n0.539022 0.750085 0.176986 Cl\n0.249915 0.460978 0.323014 Cl\n0.460978 0.249915 0.823013 Cl\n0.750085 0.539022 0.676986 Cl\n0.212554 0.103124 0.614515 Cl\n0.103124 0.212554 0.114515 Cl\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Au",
"C",
"S",
"Cl"
],
"chemical_system": "Au-C-Cl-S",
"density": 3.634688067760092,
"density_atomic": 0.04037782398839657,
"volume": 693.4499493594899,
"volume_molar": 14.914475732348999,
"formula_full": "Au4 C4 S8 Cl12",
"formula_reduced": "AuCS2Cl3",
"formula_anonymous": "ABC2D3",
"energy_above_hull": 1.7064642532142855,
"spacegroup": 15
},
{
"id": "jvasp-99352",
"created_at": "2022-09-04T14:35:57.597467Z",
"updated_at": "2022-09-04T14:35:57.597487Z",
"structure_string": "Sr4 H8 Br8 O4\n1.0\n11.399353 0.000000 0.000000\n0.000000 4.283267 0.000000\n0.000000 0.000000 9.205218\nSr H Br O\n4 8 8 4\ndirect\n0.689418 0.250000 0.386427 Sr\n0.189419 0.250000 0.113573 Sr\n0.310581 0.750001 0.613574 Sr\n0.810581 0.750001 0.886427 Sr\n0.125589 0.250000 0.522174 H\n0.374411 0.750001 0.022174 H\n0.874411 0.750001 0.477826 H\n0.625589 0.250000 0.977826 H\n0.115514 0.250000 0.691241 H\n0.384486 0.750001 0.191241 H\n0.884486 0.750001 0.308759 H\n0.615514 0.250000 0.808759 H\n0.600795 0.750001 0.616370 Br\n0.100795 0.750001 0.883631 Br\n0.399205 0.250000 0.383631 Br\n0.899205 0.250000 0.116370 Br\n0.614387 0.750001 0.152040 Br\n0.114387 0.750001 0.347960 Br\n0.385612 0.250000 0.847960 Br\n0.885612 0.250000 0.652040 Br\n0.173421 0.250000 0.611464 O\n0.826579 0.750001 0.388537 O\n0.326579 0.750001 0.111463 O\n0.673421 0.250000 0.888537 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Sr",
"H",
"Br",
"O"
],
"chemical_system": "Br-H-O-Sr",
"density": 3.922756910622477,
"density_atomic": 0.05339760936768497,
"volume": 449.4583237751512,
"volume_molar": 11.277922048031728,
"formula_full": "Sr4 H8 Br8 O4",
"formula_reduced": "SrH2Br2O",
"formula_anonymous": "ABC2D2",
"energy_above_hull": 0.9844380033333336,
"spacegroup": 62
},
{
"id": "jvasp-106042",
"created_at": "2022-09-04T14:36:05.674053Z",
"updated_at": "2022-09-04T14:36:05.674081Z",
"structure_string": "Li1 Bi3 I2 O4\n1.0\n7.232201 0.018566 0.000000\n-5.047930 5.179139 0.000000\n0.000000 0.000000 5.631735\nLi Bi I O\n1 3 2 4\ndirect\n0.296681 0.703320 0.500000 Li\n0.839959 0.160042 0.000000 Bi\n0.169964 0.830037 0.000000 Bi\n0.667474 0.332528 0.500000 Bi\n0.008745 0.991255 0.500000 I\n0.502195 0.497806 0.000000 I\n0.506021 -0.001472 0.751575 O\n0.001473 0.493980 0.248426 O\n0.001473 0.493980 0.751575 O\n0.506021 -0.001472 0.248426 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Li",
"Bi",
"I",
"O"
],
"chemical_system": "Bi-I-Li-O",
"density": 7.472888017578366,
"density_atomic": 0.047287292209768364,
"volume": 211.4733056745899,
"volume_molar": 12.735220137548872,
"formula_full": "Li1 Bi3 I2 O4",
"formula_reduced": "LiBi3(IO2)2",
"formula_anonymous": "AB2C3D4",
"energy_above_hull": 1.350994945,
"spacegroup": 38
},
{
"id": "jvasp-86113",
"created_at": "2022-09-04T14:36:07.073565Z",
"updated_at": "2022-09-04T14:36:07.073572Z",
"structure_string": "K1 Na1 B2 H8\n1.0\n4.309898 -0.002940 6.462356\n1.955092 3.840943 6.462356\n-0.004800 -0.002940 7.767705\nK Na B H\n1 1 2 8\ndirect\n0.352961 0.352961 0.352962 K\n0.857204 0.857203 0.857206 Na\n0.592957 0.592956 0.592958 B\n0.102728 0.102727 0.102728 B\n0.375320 0.859397 0.126690 H\n0.537188 0.537187 0.537189 H\n0.859398 0.126688 0.375320 H\n0.758957 0.316155 0.761166 H\n0.126688 0.375319 0.859398 H\n0.046660 0.046660 0.046660 H\n0.316155 0.761164 0.758959 H\n0.761165 0.758957 0.316156 H\n",
"nsites": 12,
"nelements": 4,
"elements": [
"K",
"Na",
"B",
"H"
],
"chemical_system": "B-H-K-Na",
"density": 1.183219172153103,
"density_atomic": 0.0931707581189953,
"volume": 128.79577500779706,
"volume_molar": 6.463552386585368,
"formula_full": "K1 Na1 B2 H8",
"formula_reduced": "KNa(BH4)2",
"formula_anonymous": "ABC2D8",
"energy_above_hull": 2.803450180555556,
"spacegroup": 146
},
{
"id": "jvasp-63804",
"created_at": "2022-09-04T14:35:48.954931Z",
"updated_at": "2022-09-04T14:35:48.954957Z",
"structure_string": "Pr2 Al6 B8 O24\n1.0\n4.720697 3.660493 -0.007885\n-4.720697 3.660493 -0.007885\n0.000000 2.608644 10.905806\nPr Al B O\n2 6 8 24\ndirect\n0.962379 0.037619 0.750001 Pr\n0.037619 0.962379 0.250001 Pr\n0.693752 0.195096 0.028547 Al\n0.804902 0.306247 0.471454 Al\n0.589590 0.410409 0.250001 Al\n0.195096 0.693751 0.528547 Al\n0.306247 0.804902 0.971454 Al\n0.410408 0.589589 0.750001 Al\n0.122562 0.491714 0.222107 B\n0.508285 0.877437 0.277894 B\n0.877436 0.508284 0.777894 B\n0.491714 0.122562 0.722108 B\n0.776904 0.718988 0.006039 B\n0.281010 0.223095 0.493962 B\n0.223094 0.281010 0.993962 B\n0.718988 0.776903 0.506040 B\n0.492970 0.696628 0.574466 O\n0.897895 0.422801 0.294531 O\n0.577197 0.102104 0.205470 O\n0.102103 0.577197 0.705471 O\n0.002841 0.804531 0.939722 O\n0.997157 0.195468 0.060279 O\n0.804531 0.002841 0.439722 O\n0.303370 0.507027 0.925536 O\n0.195467 0.997157 0.560280 O\n0.422801 0.897894 0.794531 O\n0.507028 0.303371 0.425536 O\n0.182576 0.693729 0.136797 O\n0.693729 0.182576 0.636798 O\n0.817422 0.306269 0.863204 O\n0.306270 0.817422 0.363204 O\n0.631965 0.869687 0.996104 O\n0.130311 0.368033 0.503897 O\n0.869687 0.631965 0.496104 O\n0.271291 0.355525 0.242824 O\n0.644474 0.728708 0.257177 O\n0.728707 0.644473 0.757177 O\n0.355525 0.271291 0.742824 O\n0.696628 0.492971 0.074466 O\n0.368034 0.130311 0.003897 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Pr",
"Al",
"B",
"O"
],
"chemical_system": "Al-B-O-Pr",
"density": 4.025526984696188,
"density_atomic": 0.10607250077604648,
"volume": 377.1005652487915,
"volume_molar": 5.677381711509467,
"formula_full": "Pr2 Al6 B8 O24",
"formula_reduced": "PrAl3(BO3)4",
"formula_anonymous": "AB3C4D12",
"energy_above_hull": 3.235332029166667,
"spacegroup": 15
},
{
"id": "jvasp-48281",
"created_at": "2022-09-04T14:36:01.003487Z",
"updated_at": "2022-09-04T14:36:01.003508Z",
"structure_string": "Li4 Cr2 Si2 O8\n1.0\n0.000000 4.847260 -0.001012\n6.539081 0.000000 0.000000\n0.000000 -0.001169 -5.215879\nLi Cr Si O\n4 2 2 8\ndirect\n0.993316 0.247711 0.671663 Li\n0.493318 0.252288 0.328334 Li\n0.493318 0.747711 0.328334 Li\n0.993316 0.752288 0.671663 Li\n0.007757 0.000000 0.204800 Cr\n0.507754 0.500000 0.795199 Cr\n0.480162 0.000000 0.835185 Si\n0.980164 0.500000 0.164812 Si\n0.575207 0.000000 0.142596 O\n0.139680 0.000000 0.822304 O\n0.591277 0.209238 0.691055 O\n0.091280 0.290762 0.308945 O\n0.639681 0.500000 0.177695 O\n0.075204 0.500000 0.857403 O\n0.091280 0.709238 0.308945 O\n0.591277 0.790761 0.691055 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Cr",
"Si",
"O"
],
"chemical_system": "Cr-Li-O-Si",
"density": 3.1731379774525035,
"density_atomic": 0.09677861934563362,
"volume": 165.32577245039894,
"volume_molar": 6.222594205950204,
"formula_full": "Li4 Cr2 Si2 O8",
"formula_reduced": "Li2CrSiO4",
"formula_anonymous": "ABC2D4",
"energy_above_hull": 2.4684925,
"spacegroup": 31
},
{
"id": "jvasp-98439",
"created_at": "2022-09-04T14:35:47.797256Z",
"updated_at": "2022-09-04T14:35:47.797288Z",
"structure_string": "Cd4 H16 S8 O20\n1.0\n5.517400 0.000000 -1.127211\n0.000000 7.148273 0.000000\n-0.074108 0.000000 14.134374\nCd H S O\n4 16 8 20\ndirect\n0.445463 0.169406 0.818086 Cd\n0.945463 0.330593 0.318086 Cd\n0.554536 0.830593 0.181914 Cd\n0.054536 0.669406 0.681913 Cd\n0.465338 0.635311 0.582634 H\n0.965338 0.864689 0.082634 H\n0.534661 0.364689 0.417366 H\n0.034661 0.135311 0.917366 H\n0.700920 0.858879 0.536468 H\n0.200920 0.641121 0.036469 H\n0.299079 0.141121 0.463531 H\n0.799079 0.358879 0.963531 H\n0.221968 0.624853 0.505090 H\n0.721968 0.875147 0.005090 H\n0.778031 0.375147 0.494910 H\n0.278031 0.124853 0.994909 H\n0.728974 0.661671 0.483398 H\n0.228973 0.838328 0.983398 H\n0.271026 0.338328 0.516602 H\n0.771026 0.161671 0.016602 H\n0.855498 0.177508 0.658987 S\n0.355499 0.322492 0.158987 S\n0.144501 0.822491 0.341013 S\n0.644501 0.677508 0.841013 S\n0.177722 0.026605 0.664562 S\n0.677723 0.473394 0.164562 S\n0.822277 0.973394 0.335438 S\n0.322277 0.526605 0.835438 S\n0.702390 0.415482 0.428193 O\n0.202390 0.084518 0.928193 O\n0.738806 0.724372 0.546258 O\n0.238806 0.775628 0.046258 O\n0.261193 0.275628 0.453742 O\n0.761193 0.224372 0.953742 O\n0.903690 0.363824 0.619588 O\n0.403690 0.136176 0.119588 O\n0.096310 0.636176 0.380412 O\n0.596310 0.863823 0.880411 O\n0.810108 0.195777 0.757854 O\n0.310108 0.304223 0.257854 O\n0.189892 0.804223 0.242146 O\n0.689892 0.695777 0.742146 O\n0.664384 0.079331 0.591559 O\n0.164385 0.420669 0.091559 O\n0.335615 0.920669 0.408440 O\n0.835615 0.579330 0.908440 O\n0.797610 0.915482 0.071807 O\n0.297610 0.584518 0.571806 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Cd",
"H",
"S",
"O"
],
"chemical_system": "Cd-H-O-S",
"density": 3.108038398434086,
"density_atomic": 0.08619746848286572,
"volume": 556.8609014259092,
"volume_molar": 6.986447358598563,
"formula_full": "Cd4 H16 S8 O20",
"formula_reduced": "CdH4S2O5",
"formula_anonymous": "AB2C4D5",
"energy_above_hull": 2.377052270833333,
"spacegroup": 14
},
{
"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-37190",
"created_at": "2022-09-04T14:35:53.921928Z",
"updated_at": "2022-09-04T14:35:53.921951Z",
"structure_string": "Mn1 Ga1 Fe1 Co1\n1.0\n2.848077 2.848077 -0.000000\n2.848077 -0.000000 -2.848077\n0.000000 2.848077 -2.848077\nMn Ga Fe Co\n1 1 1 1\ndirect\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Ga\n0.750001 0.750001 0.750001 Fe\n0.250000 0.250000 0.250000 Co\n",
"nsites": 4,
"nelements": 4,
"elements": [
"Mn",
"Ga",
"Fe",
"Co"
],
"chemical_system": "Co-Fe-Ga-Mn",
"density": 8.6051658948785,
"density_atomic": 0.08657147475078539,
"volume": 46.20459581536367,
"volume_molar": 6.956264493975675,
"formula_full": "Mn1 Ga1 Fe1 Co1",
"formula_reduced": "MnGaFeCo",
"formula_anonymous": "ABCD",
"energy_above_hull": 2.597793991594828,
"spacegroup": 216
},
{
"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
}
]
}