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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=formula_full&page=886",
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"results": [
{
"id": "jvasp-88736",
"created_at": "2022-09-04T14:35:55.571582Z",
"updated_at": "2022-09-04T14:35:55.571608Z",
"structure_string": "Ca4 Mg4 Si8 O24\n1.0\n9.772219 0.000000 -0.516764\n0.000000 8.296041 0.000000\n0.309195 0.000000 5.371853\nCa Mg Si O\n4 4 8 24\ndirect\n0.730051 0.445647 0.600516 Ca\n0.269950 0.945647 0.899484 Ca\n0.269950 0.554353 0.399484 Ca\n0.730051 0.054353 0.100516 Ca\n0.233840 0.333521 0.879080 Mg\n0.766161 0.833521 0.620920 Mg\n0.766160 0.666479 0.120920 Mg\n0.233840 0.166479 0.379080 Mg\n0.036805 0.847696 0.271090 Si\n0.963196 0.347696 0.228911 Si\n0.036805 0.652304 0.771089 Si\n0.963196 0.152304 0.728911 Si\n0.499742 0.669944 0.964188 Si\n0.499741 0.830056 0.464188 Si\n0.500259 0.330056 0.035812 Si\n0.500259 0.169944 0.535812 Si\n0.370452 0.310276 0.560996 O\n0.902159 0.271092 0.961225 O\n0.097842 0.771092 0.538775 O\n0.128574 0.352986 0.216545 O\n0.871426 0.852986 0.283456 O\n0.871426 0.647014 0.783455 O\n0.128575 0.147014 0.716545 O\n0.370452 0.189724 0.060996 O\n0.629549 0.689724 0.439005 O\n0.629549 0.810276 0.939004 O\n0.385876 0.490782 0.029005 O\n0.117975 0.010872 0.214943 O\n0.614124 0.509217 0.970995 O\n0.385876 0.009217 0.529005 O\n0.587494 0.273598 0.298382 O\n0.412507 0.773598 0.201619 O\n0.412507 0.726402 0.701619 O\n0.587494 0.226402 0.798381 O\n0.902158 0.228908 0.461225 O\n0.882026 0.510872 0.285058 O\n0.882026 0.989128 0.785057 O\n0.117975 0.489128 0.714942 O\n0.614124 0.990782 0.470995 O\n0.097842 0.728908 0.038775 O\n",
"nsites": 40,
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],
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"volume_molar": 6.576562973921726,
"formula_full": "Ca4 Mg4 Si8 O24",
"formula_reduced": "CaMg(SiO3)2",
"formula_anonymous": "ABC2D6",
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"spacegroup": 14
},
{
"id": "jvasp-21041",
"created_at": "2022-09-04T14:38:32.056194Z",
"updated_at": "2022-09-04T14:38:32.056234Z",
"structure_string": "Ca4 Mg4 Sn4\n1.0\n4.681713 0.000000 0.000000\n0.000000 7.826301 0.000000\n0.000000 0.000000 8.763488\nCa Mg Sn\n4 4 4\ndirect\n0.749999 0.480103 0.683537 Ca\n0.749999 0.980103 0.816463 Ca\n0.250000 0.519897 0.316463 Ca\n0.250000 0.019897 0.183537 Ca\n0.749999 0.855560 0.436777 Mg\n0.250000 0.144440 0.563223 Mg\n0.250000 0.644439 0.936777 Mg\n0.749999 0.355560 0.063223 Mg\n0.749999 0.735434 0.116059 Sn\n0.250000 0.264565 0.883941 Sn\n0.749999 0.235435 0.383941 Sn\n0.250000 0.764565 0.616059 Sn\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ca",
"Mg",
"Sn"
],
"chemical_system": "Ca-Mg-Sn",
"density": 3.7874115512647104,
"density_atomic": 0.03737170533933265,
"volume": 321.09853941747593,
"volume_molar": 16.114171685020406,
"formula_full": "Ca4 Mg4 Sn4",
"formula_reduced": "CaMgSn",
"formula_anonymous": "ABC",
"energy_above_hull": 0.0,
"spacegroup": 62
},
{
"id": "jvasp-20765",
"created_at": "2022-09-04T14:38:29.449184Z",
"updated_at": "2022-09-04T14:38:29.449213Z",
"structure_string": "Ca4 Mg8\n1.0\n3.102331 -5.373394 -0.000000\n3.102331 5.373394 0.000000\n-0.000000 -0.000000 10.041745\nCa Mg\n4 8\ndirect\n0.666667 0.333333 0.561687 Ca\n0.333333 0.666667 0.061687 Ca\n0.333333 0.666667 0.438314 Ca\n0.666667 0.333333 0.938314 Ca\n0.830959 0.661920 0.250000 Mg\n0.661920 0.830959 0.750000 Mg\n0.169040 0.830959 0.750000 Mg\n0.830959 0.169040 0.250000 Mg\n0.000000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.169040 0.338079 0.750000 Mg\n0.338079 0.169040 0.250000 Mg\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Ca",
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],
"chemical_system": "Ca-Mg",
"density": 1.7595351498847713,
"density_atomic": 0.03584307352213016,
"volume": 334.7927178340603,
"volume_molar": 16.80140726849728,
"formula_full": "Ca4 Mg8",
"formula_reduced": "CaMg2",
"formula_anonymous": "AB2",
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"spacegroup": 194
},
{
"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,
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"elements": [
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"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",
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"spacegroup": 46
},
{
"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": [
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"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",
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"spacegroup": 46
},
{
"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": [
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"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",
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"spacegroup": 11
},
{
"id": "jvasp-12647",
"created_at": "2022-09-04T14:37:19.190960Z",
"updated_at": "2022-09-04T14:37:19.190970Z",
"structure_string": "Ca4 Mn4 O10\n1.0\n3.807996 0.000000 0.000000\n0.000000 5.409685 0.000000\n0.000000 -0.000000 10.191991\nCa Mn O\n4 4 10\ndirect\n0.500001 0.188963 0.867210 Ca\n0.500001 0.811038 0.132790 Ca\n0.500001 0.688963 0.632790 Ca\n0.500001 0.311038 0.367210 Ca\n0.000000 0.216994 0.619219 Mn\n0.000000 0.783007 0.380781 Mn\n0.000000 0.283007 0.119219 Mn\n0.000000 0.716994 0.880781 Mn\n0.500001 0.207151 0.601703 O\n0.000000 0.917630 0.714318 O\n0.500001 0.707151 0.898297 O\n0.500001 0.292850 0.101703 O\n0.000000 0.500000 0.500000 O\n0.000000 0.582372 0.214318 O\n0.000000 0.082371 0.285682 O\n0.000000 0.000000 0.000000 O\n0.000000 0.417629 0.785682 O\n0.500001 0.792850 0.398297 O\n",
"nsites": 18,
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"elements": [
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],
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"density": 4.271320436349592,
"density_atomic": 0.08573240615255899,
"volume": 209.95561430959236,
"volume_molar": 7.024345904025753,
"formula_full": "Ca4 Mn4 O10",
"formula_reduced": "Ca2Mn2O5",
"formula_anonymous": "A2B2C5",
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"spacegroup": 55
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{
"id": "jvasp-116780",
"created_at": "2022-09-04T14:38:44.388197Z",
"updated_at": "2022-09-04T14:38:44.388214Z",
"structure_string": "Ca4 Mn4 O10\n1.0\n3.803073 -0.000000 0.000000\n0.000000 5.400960 0.000000\n-0.000000 -0.000000 10.185382\nCa Mn O\n4 4 10\ndirect\n0.500000 0.689283 0.867335 Ca\n0.500000 0.310717 0.132665 Ca\n0.500000 0.189283 0.632665 Ca\n0.500000 0.810717 0.367335 Ca\n-0.000000 0.716691 0.619163 Mn\n-0.000000 0.283309 0.380837 Mn\n-0.000000 0.783309 0.119163 Mn\n-0.000000 0.216691 0.880837 Mn\n0.500000 0.706493 0.601487 O\n-0.000000 0.417360 0.714518 O\n0.500000 0.206493 0.898513 O\n0.500000 0.793507 0.101487 O\n0.000000 0.000000 0.500000 O\n-0.000000 0.082640 0.214518 O\n-0.000000 0.582641 0.285482 O\n-0.000000 0.500000 -0.000000 O\n-0.000000 0.917360 0.785482 O\n0.500000 0.293507 0.398513 O\n",
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"volume": 209.21024322721215,
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"formula_full": "Ca4 Mn4 O10",
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"formula_anonymous": "A2B2C5",
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"spacegroup": 55
},
{
"id": "jvasp-9204",
"created_at": "2022-09-04T14:37:28.286596Z",
"updated_at": "2022-09-04T14:37:28.286619Z",
"structure_string": "Ca4 Mn4 O8\n1.0\n3.302474 0.107329 0.198661\n-0.186024 7.878588 -1.140086\n-0.421452 -1.661486 7.838051\nCa Mn O\n4 4 8\ndirect\n0.237068 0.785288 0.938214 Ca\n0.736997 0.185296 0.080594 Ca\n0.737103 0.919932 0.322493 Ca\n0.236967 0.050654 0.696317 Ca\n0.736863 0.421302 0.820356 Mn\n0.737014 0.667381 0.566615 Mn\n0.236840 0.303206 0.452192 Mn\n0.237017 0.549283 0.198448 Mn\n0.737163 0.434478 0.331910 O\n0.736848 0.185402 0.573957 O\n0.237238 0.785187 0.444854 O\n0.236994 0.536109 0.686897 O\n0.236902 0.312280 0.949096 O\n0.737029 0.916867 0.815722 O\n0.737176 0.658304 0.069713 O\n0.237055 0.053723 0.203088 O\n",
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],
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"volume_molar": 7.475372612528404,
"formula_full": "Ca4 Mn4 O8",
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"spacegroup": 11
},
{
"id": "jvasp-9451",
"created_at": "2022-09-04T14:37:28.668866Z",
"updated_at": "2022-09-04T14:37:28.668895Z",
"structure_string": "Ca4 Mn4 O8\n1.0\n3.374689 -0.043237 0.100425\n0.913949 7.473223 0.178126\n0.828360 1.312990 8.639946\nCa Mn O\n4 4 8\ndirect\n0.754167 0.706535 0.974925 Ca\n0.245403 0.269750 0.039790 Ca\n0.711236 0.901663 0.329087 Ca\n0.278033 0.066748 0.700610 Ca\n0.705072 0.427251 0.719318 Mn\n0.081875 0.617387 0.666410 Mn\n0.818511 0.306287 0.362004 Mn\n0.323843 0.581798 0.286491 Mn\n0.664642 0.430522 0.160863 O\n0.777009 0.261993 0.577745 O\n0.188824 0.705098 0.454010 O\n0.323074 0.543604 0.857268 O\n0.804770 0.208586 0.876264 O\n0.840447 0.843399 0.716783 O\n0.181308 0.789489 0.133927 O\n0.172851 0.114263 0.305174 O\n",
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"volume": 216.9423432754461,
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"formula_full": "Ca4 Mn4 O8",
"formula_reduced": "CaMnO2",
"formula_anonymous": "ABC2",
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"spacegroup": 1
},
{
"id": "jvasp-11555",
"created_at": "2022-09-04T14:37:15.945076Z",
"updated_at": "2022-09-04T14:37:15.945091Z",
"structure_string": "Ca4 Mn4 O8\n1.0\n3.310516 -0.003226 -0.001142\n0.008041 7.961730 0.039702\n0.005377 2.725226 7.545277\nCa Mn O\n4 4 8\ndirect\n0.750009 0.199975 0.928816 Ca\n0.249993 0.800025 0.071184 Ca\n0.249996 0.065361 0.313089 Ca\n0.750006 0.934639 0.686912 Ca\n0.250026 0.563949 0.810975 Mn\n0.249894 0.317880 0.557236 Mn\n0.750107 0.682120 0.442764 Mn\n0.749976 0.436051 0.189026 Mn\n0.249854 0.550791 0.322555 O\n0.250038 0.799896 0.564689 O\n0.749963 0.200104 0.435311 O\n0.750148 0.449209 0.677445 O\n0.750005 0.673006 0.939857 O\n0.250009 0.068508 0.806234 O\n0.249997 0.326994 0.060144 O\n0.749993 0.931492 0.193767 O\n",
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"formula_full": "Ca4 Mn4 O8",
"formula_reduced": "CaMnO2",
"formula_anonymous": "ABC2",
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"spacegroup": 11
},
{
"id": "jvasp-97598",
"created_at": "2022-09-04T14:36:19.388423Z",
"updated_at": "2022-09-04T14:36:19.388447Z",
"structure_string": "Ca4 Mo20 O32\n1.0\n7.117117 0.000000 -2.601842\n0.000000 9.111452 0.000000\n-0.010052 0.000000 10.024170\nCa Mo O\n4 20 32\ndirect\n0.266444 0.504119 0.523883 Ca\n0.733556 0.004119 0.976117 Ca\n0.733556 0.495881 0.476117 Ca\n0.266444 0.995881 0.023884 Ca\n0.000006 0.622843 0.086820 Mo\n0.383435 0.614833 0.181566 Mo\n0.188469 0.134258 0.699113 Mo\n0.188469 0.365742 0.199112 Mo\n0.811531 0.865742 0.300888 Mo\n0.175962 0.627376 0.886658 Mo\n0.824039 0.372624 0.113343 Mo\n0.824039 0.127376 0.613343 Mo\n0.811531 0.634258 0.800888 Mo\n0.616565 0.114833 0.318434 Mo\n0.616567 0.385167 0.818434 Mo\n0.383435 0.885167 0.681566 Mo\n0.609938 0.614830 0.984213 Mo\n0.390063 0.114829 0.515787 Mo\n0.390063 0.385171 0.015787 Mo\n0.609938 0.885170 0.484213 Mo\n0.000006 0.877157 0.586820 Mo\n-0.000006 0.377156 0.913180 Mo\n0.175962 0.872623 0.386657 Mo\n-0.000006 0.122843 0.413180 Mo\n0.007689 0.720363 0.438119 O\n0.007689 0.779637 0.938118 O\n0.992311 0.220364 0.061881 O\n0.992313 0.279636 0.561882 O\n0.382068 0.501789 0.830635 O\n0.599903 0.508322 0.657061 O\n0.617932 0.001788 0.669365 O\n0.617932 0.498212 0.169365 O\n0.382068 -0.001789 0.330635 O\n0.607426 0.734273 0.331936 O\n0.392576 0.234273 0.168065 O\n0.392576 0.265726 0.668065 O\n0.607426 0.765726 0.831935 O\n0.206313 0.748708 0.719405 O\n0.793687 0.248709 0.780596 O\n0.793687 0.251291 0.280595 O\n0.206313 0.751292 0.219404 O\n0.599903 -0.008322 0.157062 O\n0.799980 0.746131 0.617936 O\n0.200022 0.253869 0.382065 O\n0.799979 0.753869 0.117935 O\n0.399818 0.751514 0.521319 O\n0.600183 0.251513 0.978682 O\n0.600183 0.248486 0.478681 O\n0.399818 0.748486 0.021319 O\n0.984953 0.499527 0.735180 O\n0.015049 -0.000473 0.764821 O\n0.015048 0.500472 0.264821 O\n0.984953 0.000473 0.235180 O\n0.400097 0.008323 0.842939 O\n0.200022 0.246132 0.882066 O\n0.400097 0.491678 0.342939 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Ca",
"Mo",
"O"
],
"chemical_system": "Ca-Mo-O",
"density": 6.62142069818437,
"density_atomic": 0.08618012984358298,
"volume": 649.8017594269127,
"volume_molar": 6.987852966722366,
"formula_full": "Ca4 Mo20 O32",
"formula_reduced": "CaMo5O8",
"formula_anonymous": "AB5C8",
"energy_above_hull": 4.15152628,
"spacegroup": 14
}
]
}