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{
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"results": [
{
"id": "jvasp-96812",
"created_at": "2022-09-04T14:36:13.462854Z",
"updated_at": "2022-09-04T14:36:13.462881Z",
"structure_string": "Si2 H16 C4 N2 Cl2 O2\n1.0\n5.465383 0.041546 -1.201994\n-0.784684 6.181577 -1.226413\n-0.032327 0.025497 8.628556\nSi H C N Cl O\n2 16 4 2 2 2\ndirect\n0.941045 0.296699 0.677645 Si\n0.058955 0.703302 0.322357 Si\n0.183473 0.848419 0.480203 H\n0.777419 0.434051 0.986088 H\n0.538102 0.091743 0.254275 H\n0.715013 0.842650 0.657943 H\n0.284987 0.157352 0.342058 H\n0.792495 0.192534 0.068110 H\n0.222581 0.565950 0.013913 H\n0.152344 0.494332 0.275189 H\n0.207505 0.807468 0.931891 H\n0.265226 0.164310 0.131485 H\n0.506674 0.246989 0.947467 H\n0.816527 0.151582 0.519799 H\n0.734774 0.835691 0.868516 H\n0.847656 0.505670 0.724813 H\n0.461898 0.908259 0.745727 H\n0.493326 0.753012 0.052534 H\n0.291812 0.737810 0.035735 C\n0.708188 0.262192 0.964267 C\n0.335715 0.081396 0.230456 C\n0.664285 0.918605 0.769545 C\n0.239560 0.852982 0.185695 N\n0.760440 0.147019 0.814306 N\n0.288797 0.404912 0.636207 Cl\n0.711203 0.595090 0.363794 Cl\n0.036295 0.168885 0.832508 O\n0.963705 0.831116 0.167494 O\n",
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"C",
"N",
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"volume_molar": 6.274871714582667,
"formula_full": "Si2 H16 C4 N2 Cl2 O2",
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{
"id": "jvasp-97400",
"created_at": "2022-09-04T14:36:16.131491Z",
"updated_at": "2022-09-04T14:36:16.131506Z",
"structure_string": "K12 Na6 Al2 Sb8\n1.0\n10.155147 0.000000 0.000000\n-5.077573 8.794615 -0.000000\n0.000000 -0.000000 10.475884\nK Na Al Sb\n12 6 2 8\ndirect\n0.207489 0.414977 0.540945 K\n0.792512 0.207489 0.040946 K\n0.414978 0.207489 0.040946 K\n0.585023 0.792511 0.540945 K\n0.207489 0.792511 0.540945 K\n0.792512 0.585022 0.459054 K\n0.792512 0.207489 0.459054 K\n0.792512 0.585022 0.040946 K\n0.414978 0.207489 0.459054 K\n0.585023 0.792511 0.959054 K\n0.207489 0.414977 0.959054 K\n0.207489 0.792511 0.959054 K\n0.768761 0.884380 0.250000 Na\n0.231239 0.115619 0.750000 Na\n0.884381 0.115619 0.750000 Na\n0.115620 0.231239 0.250000 Na\n0.884381 0.768761 0.750000 Na\n0.115620 0.884380 0.250000 Na\n0.333333 0.666667 0.250000 Al\n0.666667 0.333333 0.750000 Al\n0.483053 0.966105 0.250000 Sb\n0.033895 0.516947 0.250000 Sb\n0.516948 0.483052 0.750000 Sb\n0.000000 0.000000 0.000000 Sb\n0.000000 0.000000 0.500000 Sb\n0.966105 0.483052 0.750000 Sb\n0.483053 0.516947 0.250000 Sb\n0.516948 0.033895 0.750000 Sb\n",
"nsites": 28,
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"elements": [
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"Na",
"Al",
"Sb"
],
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"density": 2.9021240227569307,
"density_atomic": 0.02992707720054712,
"volume": 935.6075707750074,
"volume_molar": 20.122716026174135,
"formula_full": "K12 Na6 Al2 Sb8",
"formula_reduced": "K6Na3AlSb4",
"formula_anonymous": "AB3C4D6",
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"spacegroup": 194
},
{
"id": "jvasp-99127",
"created_at": "2022-09-04T14:36:12.932251Z",
"updated_at": "2022-09-04T14:36:12.932285Z",
"structure_string": "K4 Li8 B4 O12\n1.0\n6.377296 -0.000000 0.000000\n-0.000000 6.474720 0.000000\n0.000000 0.000000 7.919134\nK Li B O\n4 8 4 12\ndirect\n0.750000 0.393553 0.997019 K\n0.750000 0.106447 0.497020 K\n0.250000 0.893553 0.502980 K\n0.250000 0.606447 0.002980 K\n0.540401 0.964938 0.859997 Li\n0.459599 0.035062 0.140003 Li\n0.040401 0.464938 0.640003 Li\n0.959600 0.964938 0.859997 Li\n0.959600 0.535062 0.359997 Li\n0.459599 0.464938 0.640003 Li\n0.040401 0.035062 0.140003 Li\n0.540401 0.535062 0.359997 Li\n0.750000 0.670077 0.656845 B\n0.250000 0.329923 0.343155 B\n0.750000 0.829923 0.156845 B\n0.250000 0.170077 0.843155 B\n0.441794 0.240575 0.785462 O\n0.441794 0.259425 0.285462 O\n0.941794 0.740575 0.714537 O\n0.750000 0.509092 0.537505 O\n0.250000 0.490908 0.462495 O\n0.058207 0.240575 0.785462 O\n0.941794 0.759425 0.214538 O\n0.558207 0.759425 0.214538 O\n0.750000 0.990908 0.037505 O\n0.058207 0.259425 0.285462 O\n0.250000 0.009092 0.962494 O\n0.558207 0.740575 0.714537 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 2.270778865958796,
"density_atomic": 0.08562937466626087,
"volume": 326.9905929960315,
"volume_molar": 7.032797779349899,
"formula_full": "K4 Li8 B4 O12",
"formula_reduced": "KLi2BO3",
"formula_anonymous": "ABC2D3",
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},
{
"id": "jvasp-89182",
"created_at": "2022-09-04T14:36:08.895407Z",
"updated_at": "2022-09-04T14:36:08.895431Z",
"structure_string": "Mg8 Si4 O16\n1.0\n4.794369 -0.000000 0.000000\n-0.000000 6.010511 0.000000\n0.000000 0.000000 10.242992\nMg Si O\n8 4 16\ndirect\n0.490997 0.750000 0.776980 Mg\n0.990997 0.250000 0.723019 Mg\n0.509003 0.250000 0.223020 Mg\n0.009003 0.750000 0.276980 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.572768 0.750000 0.094076 Si\n0.427233 0.250000 0.905924 Si\n0.927233 0.750000 0.594076 Si\n0.072767 0.250000 0.405924 Si\n0.232309 0.750000 0.091530 O\n0.732309 0.250000 0.408470 O\n0.276161 0.468216 0.836803 O\n0.722166 0.750000 0.946157 O\n0.222166 0.250000 0.553843 O\n0.277834 0.250000 0.053843 O\n0.777835 0.750000 0.446157 O\n0.776161 0.968216 0.663196 O\n0.276161 0.031784 0.836803 O\n0.223839 0.468216 0.336804 O\n0.723839 0.531784 0.163196 O\n0.223839 0.031784 0.336804 O\n0.723839 0.968216 0.163196 O\n0.776161 0.531784 0.663196 O\n0.267691 0.750000 0.591530 O\n0.767691 0.250000 0.908470 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 3.166009409514528,
"density_atomic": 0.09486114118403019,
"volume": 295.1682812425809,
"volume_molar": 6.348374776893179,
"formula_full": "Mg8 Si4 O16",
"formula_reduced": "Mg2SiO4",
"formula_anonymous": "AB2C4",
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"spacegroup": 62
},
{
"id": "jvasp-43071",
"created_at": "2022-09-04T14:36:16.589076Z",
"updated_at": "2022-09-04T14:36:16.589097Z",
"structure_string": "Li4 Ti6 Sb2 O16\n1.0\n5.970515 -0.000052 -0.000031\n-2.985304 5.170617 0.000056\n0.000078 -0.000138 10.394640\nLi Ti Sb O\n4 6 2 16\ndirect\n0.333337 0.666680 0.889469 Li\n0.999993 0.000011 0.994811 Li\n-0.000002 0.000013 0.494810 Li\n0.666667 0.333341 0.389470 Li\n0.170264 0.340540 0.218820 Ti\n0.170264 0.829745 0.218820 Ti\n0.829739 0.659481 0.718820 Ti\n0.340532 0.170276 0.718819 Ti\n0.659470 0.829745 0.218821 Ti\n0.829739 0.170277 0.718821 Ti\n0.333336 0.666678 0.505927 Sb\n0.666667 0.333344 0.005928 Sb\n0.307392 0.153707 0.105972 O\n0.846301 0.692616 0.105973 O\n0.666672 0.333348 0.612001 O\n0.510281 0.020574 0.820793 O\n0.510279 0.489731 0.820788 O\n0.692604 0.846313 0.605973 O\n0.489719 0.510289 0.320790 O\n0.020560 0.510290 0.320791 O\n0.153700 0.307405 0.605972 O\n0.000001 0.000007 0.814963 O\n-0.000001 0.000012 0.314963 O\n0.333334 0.666677 0.112001 O\n0.979441 0.489731 0.820791 O\n0.153703 0.846316 0.605973 O\n0.489717 0.979448 0.320793 O\n0.846297 0.153711 0.105974 O\n",
"nsites": 28,
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"elements": [
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],
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"density_atomic": 0.08725626090602122,
"volume": 320.8938786657065,
"volume_molar": 6.9016718083830195,
"formula_full": "Li4 Ti6 Sb2 O16",
"formula_reduced": "Li2Ti3SbO8",
"formula_anonymous": "AB2C3D8",
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},
{
"id": "jvasp-88222",
"created_at": "2022-09-04T14:36:16.184413Z",
"updated_at": "2022-09-04T14:36:16.184437Z",
"structure_string": "Rb8 Zn4 Cl16\n1.0\n7.138152 0.000000 0.000000\n0.000000 9.295348 0.000000\n0.000000 0.000000 12.560125\nRb Zn Cl\n8 4 16\ndirect\n0.750000 0.371958 0.588301 Rb\n0.750000 0.521405 0.173124 Rb\n0.750000 0.021405 0.326876 Rb\n0.750000 0.871958 0.911700 Rb\n0.250000 0.628042 0.411700 Rb\n0.250000 0.478595 0.826876 Rb\n0.250000 0.978595 0.673124 Rb\n0.250000 0.128042 0.088301 Rb\n0.750000 0.773246 0.576856 Zn\n0.250000 0.726754 0.076856 Zn\n0.250000 0.226754 0.423145 Zn\n0.750000 0.273246 0.923145 Zn\n0.007226 0.673883 0.654046 Cl\n0.750000 0.686338 0.406193 Cl\n0.992773 0.826117 0.154045 Cl\n0.492773 0.173883 0.845955 Cl\n0.507226 0.326117 0.345955 Cl\n0.750000 0.016685 0.592919 Cl\n0.492773 0.673883 0.654046 Cl\n0.507226 0.826117 0.154045 Cl\n0.007226 0.173883 0.845955 Cl\n0.750000 0.186338 0.093807 Cl\n0.250000 0.813663 0.906193 Cl\n0.250000 0.313662 0.593808 Cl\n0.750000 0.516685 0.907082 Cl\n0.250000 0.983315 0.407081 Cl\n0.250000 0.483315 0.092919 Cl\n0.992773 0.326117 0.345955 Cl\n",
"nsites": 28,
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"elements": [
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],
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"density": 3.013945304013257,
"density_atomic": 0.03359793802088038,
"volume": 833.3844768270784,
"volume_molar": 17.924137952327232,
"formula_full": "Rb8 Zn4 Cl16",
"formula_reduced": "Rb2ZnCl4",
"formula_anonymous": "AB2C4",
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"spacegroup": 62
},
{
"id": "jvasp-99041",
"created_at": "2022-09-04T14:36:33.091026Z",
"updated_at": "2022-09-04T14:36:33.091058Z",
"structure_string": "Rb12 Bi4 O12\n1.0\n8.756028 0.000000 0.000000\n0.000000 8.756028 0.000000\n-0.000000 -0.000000 8.756028\nRb Bi O\n12 4 12\ndirect\n0.211154 0.711154 0.788846 Rb\n0.293198 0.706802 0.206802 Rb\n0.206802 0.293198 0.706802 Rb\n0.029331 0.029331 0.029331 Rb\n0.470669 0.970669 0.529331 Rb\n0.529331 0.470669 0.970669 Rb\n0.970669 0.529331 0.470669 Rb\n0.793198 0.793198 0.793198 Rb\n0.706802 0.206802 0.293198 Rb\n0.711154 0.788846 0.211154 Rb\n0.288846 0.288846 0.288846 Rb\n0.788846 0.211154 0.711154 Rb\n0.020503 0.979498 0.479498 Bi\n0.479498 0.020503 0.979498 Bi\n0.520503 0.520503 0.520503 Bi\n0.979498 0.479498 0.020503 Bi\n0.785075 0.931728 0.495001 O\n0.285075 0.568272 0.504999 O\n0.068272 0.995001 0.714925 O\n0.714925 0.068272 0.995001 O\n0.995001 0.714925 0.068272 O\n0.504999 0.285075 0.568272 O\n0.214925 0.431728 0.004999 O\n0.004999 0.214925 0.431728 O\n0.495001 0.785075 0.931728 O\n0.568272 0.504999 0.285075 O\n0.931728 0.495001 0.785075 O\n0.431728 0.004999 0.214925 O\n",
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"volume": 671.3073853096182,
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"formula_full": "Rb12 Bi4 O12",
"formula_reduced": "Rb3BiO3",
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"spacegroup": 198
},
{
"id": "jvasp-97001",
"created_at": "2022-09-04T14:36:08.847195Z",
"updated_at": "2022-09-04T14:36:08.847221Z",
"structure_string": "Ca4 Al4 B4 O16\n1.0\n5.799868 0.000000 0.000000\n0.000000 7.286398 -3.956868\n0.000000 -0.001622 8.684237\nCa Al B O\n4 4 4 16\ndirect\n0.011328 0.949924 0.185383 Ca\n0.511329 0.764542 0.814618 Ca\n0.011328 0.050076 0.814618 Ca\n0.511329 0.235459 0.185383 Ca\n0.739408 0.278817 0.587875 Al\n0.739408 0.721184 0.412125 Al\n0.239408 0.690942 0.412125 Al\n0.239408 0.309059 0.587875 Al\n0.474912 0.846754 0.218951 B\n0.974912 0.372197 0.218951 B\n0.974912 0.627803 0.781050 B\n0.474912 0.153247 0.781050 B\n0.779505 0.517483 0.736189 O\n0.942914 0.812250 0.884551 O\n0.493166 0.265102 0.465608 O\n0.442913 0.072302 0.884551 O\n0.993166 0.200507 0.465608 O\n0.279505 0.218706 0.736189 O\n0.442913 0.927699 0.115449 O\n0.993166 0.799494 0.534392 O\n0.692469 0.829326 0.277375 O\n0.692469 0.170674 0.722626 O\n0.192468 0.551952 0.722626 O\n0.192468 0.448049 0.277375 O\n0.279505 0.781294 0.263811 O\n0.779505 0.482517 0.263811 O\n0.493166 0.734899 0.534392 O\n0.942914 0.187751 0.115449 O\n",
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"density_atomic": 0.0763026140613585,
"volume": 366.9599049055369,
"volume_molar": 7.892443573633421,
"formula_full": "Ca4 Al4 B4 O16",
"formula_reduced": "CaAlBO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 37
},
{
"id": "jvasp-96885",
"created_at": "2022-09-04T14:36:18.548670Z",
"updated_at": "2022-09-04T14:36:18.548696Z",
"structure_string": "Mg8 B4 O12 F4\n1.0\n3.102221 0.000000 0.000000\n-0.000000 9.382669 0.000000\n0.000000 0.000000 9.465224\nMg B O F\n8 4 12 4\ndirect\n0.250000 0.134759 0.929843 Mg\n0.250000 0.634759 0.570156 Mg\n0.750000 0.365241 0.429843 Mg\n0.750000 0.397999 0.818730 Mg\n0.250000 0.102001 0.318730 Mg\n0.750000 0.897999 0.681269 Mg\n0.250000 0.602001 0.181269 Mg\n0.750000 0.865241 0.070156 Mg\n0.750000 0.827273 0.370350 B\n0.750000 0.327273 0.129650 B\n0.250000 0.672727 0.870349 B\n0.250000 0.172727 0.629650 B\n0.750000 0.243498 0.251444 O\n0.250000 0.256502 0.751444 O\n0.250000 0.756502 0.748555 O\n0.750000 0.743498 0.248556 O\n0.250000 0.028330 0.642327 O\n0.750000 0.761350 0.502773 O\n0.750000 0.261350 0.997226 O\n0.250000 0.738650 0.002773 O\n0.750000 0.471670 0.142327 O\n0.250000 0.238650 0.497227 O\n0.250000 0.528330 0.857673 O\n0.750000 0.971671 0.357673 O\n0.250000 0.508367 0.389636 F\n0.750000 0.491633 0.610363 F\n0.250000 0.008367 0.110363 F\n0.750000 0.991633 0.889636 F\n",
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"volume": 275.50534271955974,
"volume_molar": 5.92547126424725,
"formula_full": "Mg8 B4 O12 F4",
"formula_reduced": "Mg2BO3F",
"formula_anonymous": "ABC2D3",
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"spacegroup": 62
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{
"id": "jvasp-97689",
"created_at": "2022-09-04T14:36:11.974691Z",
"updated_at": "2022-09-04T14:36:11.974718Z",
"structure_string": "Ca8 Ru4 O16\n1.0\n5.368336 -0.000000 0.000000\n0.000000 5.471050 0.000000\n0.000000 0.000000 12.108209\nCa Ru O\n8 4 16\ndirect\n0.989916 0.950774 0.651349 Ca\n0.489915 0.549226 0.348651 Ca\n0.010085 0.450774 0.848651 Ca\n0.510085 0.049226 0.151349 Ca\n0.489915 0.950774 0.848651 Ca\n0.989916 0.549226 0.151349 Ca\n0.510085 0.450774 0.651349 Ca\n0.010085 0.049226 0.348651 Ca\n0.500000 0.000000 0.500000 Ru\n0.500000 0.500000 0.000000 Ru\n0.000000 0.000000 0.000000 Ru\n0.000000 0.500000 0.500000 Ru\n0.305131 0.697765 0.524040 O\n0.805132 0.802235 0.475960 O\n0.438754 0.980628 0.333180 O\n0.805132 0.697765 0.975960 O\n0.305131 0.802235 0.024040 O\n0.194869 0.197765 0.524040 O\n0.694869 0.302235 0.475960 O\n0.938754 0.980628 0.166821 O\n0.438754 0.519372 0.833180 O\n0.061247 0.480628 0.333180 O\n0.561247 0.019372 0.666821 O\n0.061247 0.019372 0.833180 O\n0.561247 0.480628 0.166821 O\n0.938754 0.519372 0.666821 O\n0.194869 0.302235 0.024040 O\n0.694869 0.197765 0.975960 O\n",
"nsites": 28,
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"elements": [
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],
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"volume": 355.62336143910903,
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"formula_full": "Ca8 Ru4 O16",
"formula_reduced": "Ca2RuO4",
"formula_anonymous": "AB2C4",
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"spacegroup": 61
},
{
"id": "jvasp-62177",
"created_at": "2022-09-04T14:36:16.266161Z",
"updated_at": "2022-09-04T14:36:16.266180Z",
"structure_string": "K2 Au2 N24\n1.0\n5.264613 5.292037 -0.079812\n-5.264613 5.292037 -0.079812\n0.000000 0.040850 7.529767\nK Au N\n2 2 24\ndirect\n0.922573 0.077427 0.250000 K\n0.077427 0.922573 0.750001 K\n0.510314 0.489687 0.250000 Au\n0.489687 0.510314 0.750001 Au\n0.271565 0.921357 0.424984 N\n0.078643 0.728435 0.075017 N\n0.611671 0.166446 0.627825 N\n0.833554 0.388329 0.872176 N\n0.388329 0.833554 0.372176 N\n0.166446 0.611671 0.127825 N\n0.479861 0.243947 0.683258 N\n0.756053 0.520140 0.816743 N\n0.520140 0.756053 0.316743 N\n0.243948 0.479861 0.183258 N\n0.717169 0.914100 0.960494 N\n0.282831 0.085901 0.039507 N\n0.921357 0.271565 0.924984 N\n0.914100 0.717169 0.460494 N\n0.597214 0.844270 0.891535 N\n0.155731 0.402787 0.608466 N\n0.402787 0.155731 0.108466 N\n0.844270 0.597214 0.391535 N\n0.467095 0.778670 0.818857 N\n0.221331 0.532906 0.681144 N\n0.532906 0.221331 0.181144 N\n0.778670 0.467095 0.318857 N\n0.085901 0.282831 0.539507 N\n0.728435 0.078643 0.575017 N\n",
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"nelements": 3,
"elements": [
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],
"chemical_system": "Au-K-N",
"density": 3.1987492937347017,
"density_atomic": 0.06673007945880256,
"volume": 419.6008790501513,
"volume_molar": 9.024626988070523,
"formula_full": "K2 Au2 N24",
"formula_reduced": "KAuN12",
"formula_anonymous": "ABC12",
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"spacegroup": 15
},
{
"id": "jvasp-95270",
"created_at": "2022-09-04T14:36:16.268388Z",
"updated_at": "2022-09-04T14:36:16.268404Z",
"structure_string": "Mg4 Al4 B4 O16\n1.0\n4.359985 0.000000 0.000000\n0.000000 5.716348 0.000000\n0.000000 0.000000 9.922780\nMg Al B O\n4 4 4 16\ndirect\n0.014063 0.750000 0.723959 Mg\n0.514064 0.250000 0.776041 Mg\n0.985938 0.250000 0.276041 Mg\n0.485937 0.750000 0.223959 Mg\n0.000000 0.000000 0.000000 Al\n0.000000 0.500000 0.000000 Al\n0.500001 0.500000 0.500000 Al\n0.500001 0.000000 0.500000 Al\n0.089708 0.250000 0.587885 B\n0.910293 0.750000 0.412115 B\n0.410293 0.250000 0.087885 B\n0.589708 0.750000 0.912115 B\n0.233895 0.461059 0.649287 O\n0.766106 0.538941 0.350713 O\n0.266105 0.461059 0.149287 O\n0.233895 0.038941 0.649287 O\n0.754931 0.750000 0.055791 O\n0.266105 0.038941 0.149287 O\n0.254930 0.250000 0.444209 O\n0.745071 0.750000 0.555791 O\n0.241104 0.750000 0.418976 O\n0.741105 0.250000 0.081024 O\n0.733896 0.961059 0.850713 O\n0.258896 0.750000 0.918976 O\n0.733896 0.538941 0.850713 O\n0.766106 0.961059 0.350713 O\n0.245070 0.250000 0.944209 O\n0.758897 0.250000 0.581024 O\n",
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],
"chemical_system": "Al-B-Mg-O",
"density": 3.3866507682701865,
"density_atomic": 0.11321944291810526,
"volume": 247.30734649748428,
"volume_molar": 5.318998755678369,
"formula_full": "Mg4 Al4 B4 O16",
"formula_reduced": "MgAlBO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.004936919047619,
"spacegroup": 62
}
]
}