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{
"id": "mp-1199830",
"created_at": "2022-09-04T14:47:58.286458Z",
"structure_string": "K16 Cd16 B48 H192\n1.0\n-9.067356 -9.067356 9.067356\n-9.067356 9.067356 -9.067356\n9.067356 -9.067356 -9.067356\nK Cd B H\n16 16 48 192\ndirect\n0.128972 0.750000 0.378972 K\n0.371028 0.250000 0.121028 K\n0.750000 0.378972 0.128972 K\n0.250000 0.121028 0.371028 K\n0.378972 0.128972 0.750000 K\n0.121028 0.371028 0.250000 K\n0.871028 0.250000 0.621028 K\n0.628972 0.750000 0.878972 K\n0.250000 0.621028 0.871028 K\n0.750000 0.878972 0.628972 K\n0.621028 0.871028 0.250000 K\n0.878972 0.628972 0.750000 K\n0.000000 0.500000 0.500000 K\n0.500000 0.000000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.000000 0.000000 0.000000 K\n0.877105 0.750000 0.127105 Cd\n0.622895 0.250000 0.372895 Cd\n0.750000 0.127105 0.877105 Cd\n0.250000 0.372895 0.622895 Cd\n0.127105 0.877105 0.750000 Cd\n0.372895 0.622895 0.250000 Cd\n0.122895 0.250000 0.872895 Cd\n0.377105 0.750000 0.627105 Cd\n0.250000 0.872895 0.122895 Cd\n0.750000 0.627105 0.377105 Cd\n0.872895 0.122895 0.250000 Cd\n0.627105 0.377105 0.750000 Cd\n0.000000 0.500000 0.000000 Cd\n0.000000 0.000000 0.500000 Cd\n0.500000 0.000000 0.000000 Cd\n0.500000 0.500000 0.500000 Cd\n0.611796 0.117675 0.934818 B\n0.317143 0.382325 0.494121 B\n0.888204 0.323022 0.005879 B\n0.182857 0.176978 0.565182 B\n0.117675 0.934818 0.611796 B\n0.382325 0.494121 0.317143 B\n0.323022 0.005879 0.888204 B\n0.176978 0.565182 0.182857 B\n0.934818 0.611796 0.117675 B\n0.494121 0.317143 0.382325 B\n0.005879 0.888204 0.323022 B\n0.565182 0.182857 0.176978 B\n0.388204 0.882325 0.065182 B\n0.682857 0.617675 0.505879 B\n0.111796 0.676978 0.994121 B\n0.817143 0.823022 0.434818 B\n0.882325 0.065182 0.388204 B\n0.617675 0.505879 0.682857 B\n0.676978 0.994121 0.111796 B\n0.823022 0.434818 0.817143 B\n0.065182 0.388204 0.882325 B\n0.505879 0.682857 0.617675 B\n0.994121 0.111796 0.676978 B\n0.434818 0.817143 0.823022 B\n0.266045 0.893774 0.294023 B\n0.900250 0.606226 0.372271 B\n0.233955 0.027979 0.127729 B\n0.599750 0.472021 0.205977 B\n0.893774 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"nsites": 272,
"nelements": 4,
"elements": [
"K",
"Cd",
"B",
"H"
],
"chemical_system": "B-Cd-H-K",
"density": 1.7466521381318991,
"density_atomic": 0.0912151362252811,
"volume": 2981.961232050572,
"volume_molar": 6.602128779511607,
"formula_full": "K16 Cd16 B48 H192",
"formula_reduced": "KCd(BH4)3",
"formula_anonymous": "ABC3D12",
"energy": -1073.06811168,
"energy_per_atom": -3.9451033517647054,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1038.70011168,
"band_gap": 3.8412,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:20.612000Z",
"spacegroup": 206
},
{
"id": "mp-1196803",
"created_at": "2022-09-04T14:48:30.244367Z",
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Cl\n0.911843 0.750000 0.272575 Cl\n0.588157 0.750000 0.772575 Cl\n0.088157 0.250000 0.727425 Cl\n0.411843 0.250000 0.227425 Cl\n0.831647 0.915940 0.027674 Cl\n0.668353 0.584060 0.527674 Cl\n0.168353 0.415940 0.972326 Cl\n0.331647 0.084060 0.472326 Cl\n0.168353 0.084060 0.972326 Cl\n0.331647 0.415940 0.472326 Cl\n0.831647 0.584060 0.027674 Cl\n0.668353 0.915940 0.527674 Cl\n",
"nsites": 272,
"nelements": 2,
"elements": [
"C",
"Cl"
],
"chemical_system": "C-Cl",
"density": 1.8015062265447945,
"density_atomic": 0.0810246491191675,
"volume": 3357.003121358222,
"volume_molar": 7.432479900212711,
"formula_full": "C256 Cl16",
"formula_reduced": "C16Cl",
"formula_anonymous": "AB16",
"energy": -2315.06746391,
"energy_per_atom": -8.511277440845587,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2305.24346391,
"band_gap": 1.3189000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.7e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:53.564000Z",
"spacegroup": 62
},
{
"id": "mp-1204253",
"created_at": "2022-09-04T14:40:11.395868Z",
"structure_string": "Cu64 Se48 O160\n1.0\n0.000000 -13.682806 0.000000\n-16.213840 0.000000 0.193928\n0.061104 0.000000 -18.018627\nCu Se O\n64 48 160\ndirect\n0.706234 0.253699 0.875100 Cu\n0.206234 0.246301 0.124900 Cu\n0.293766 0.746301 0.124900 Cu\n0.793766 0.753699 0.875100 Cu\n0.915727 0.256600 0.871345 Cu\n0.415727 0.243400 0.128655 Cu\n0.084273 0.743400 0.128655 Cu\n0.584273 0.756600 0.871345 Cu\n0.142086 0.253644 0.885520 Cu\n0.642086 0.246356 0.114480 Cu\n0.857914 0.746356 0.114480 Cu\n0.357914 0.753644 0.885520 Cu\n0.479705 0.259223 0.865551 Cu\n0.979705 0.240777 0.134449 Cu\n0.520295 0.740777 0.134449 Cu\n0.020295 0.759223 0.865551 Cu\n0.660410 0.259810 0.624913 Cu\n0.160410 0.240190 0.375087 Cu\n0.339590 0.740190 0.375087 Cu\n0.839590 0.759810 0.624913 Cu\n0.000411 0.262296 0.612302 Cu\n0.500411 0.237704 0.387698 Cu\n0.999589 0.737704 0.387698 Cu\n0.499589 0.762296 0.612302 Cu\n0.230535 0.251595 0.628471 Cu\n0.730535 0.248405 0.371529 Cu\n0.769465 0.748405 0.371529 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"nelements": 3,
"elements": [
"Cu",
"Se",
"O"
],
"chemical_system": "Cu-O-Se",
"density": 4.327365993061194,
"density_atomic": 0.06804618349937748,
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},
{
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Sb\n0.666667 0.333333 0.913930 Sb\n0.333333 0.666667 0.011816 Sb\n0.000000 0.000000 0.494573 Sb\n0.666667 0.333333 0.423594 Sb\n0.333333 0.666667 0.504265 Sb\n0.328707 0.993884 0.465318 Sb\n0.006116 0.334823 0.465318 Sb\n0.665177 0.671293 0.465318 Sb\n0.668005 0.003288 0.460002 Sb\n0.996712 0.664717 0.460002 Sb\n0.335283 0.331995 0.460002 Sb\n",
"nsites": 270,
"nelements": 4,
"elements": [
"H",
"O",
"Mg",
"Sb"
],
"chemical_system": "H-Mg-O-Sb",
"density": 2.5476747738021355,
"density_atomic": 0.11903532044681565,
"volume": 2268.2343273115694,
"volume_molar": 5.059120887308956,
"formula_full": "Mg6 Sb12 H144 O108",
"formula_reduced": "MgSb2(H4O3)6",
"formula_anonymous": "AB2C18D24",
"energy": -1471.0680463699998,
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"energy_uncorrected": -1396.87204637,
"band_gap": 3.2815,
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"is_magnetic": false,
"total_magnetization": 0.0,
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"updated_at": "2021-11-28T01:36:47.959000Z",
"spacegroup": 143
},
{
"id": "mp-1198667",
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"nsites": 268,
"nelements": 5,
"elements": [
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],
"chemical_system": "B-H-K-O-Sr",
"density": 1.8935707692140764,
"density_atomic": 0.10487492348306011,
"volume": 2555.4249872066757,
"volume_molar": 5.742212303947687,
"formula_full": "K8 Sr4 B32 H112 O112",
"formula_reduced": "K2SrB8(HO)28",
"formula_anonymous": "AB2C8D28E28",
"energy": -1665.57779119,
"energy_per_atom": -6.214842504440298,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1588.63379119,
"band_gap": 5.1198,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:12.693000Z",
"spacegroup": 33
},
{
"id": "mp-12147",
"created_at": "2022-09-04T14:48:19.213748Z",
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{
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"elements": [
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},
{
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"nelements": 3,
"elements": [
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"chemical_system": "Cl-H-O",
"density": 1.7474989674237176,
"density_atomic": 0.10619451621745067,
"volume": 2486.004074442194,
"volume_molar": 5.670858509933489,
"formula_full": "H128 Cl16 O120",
"formula_reduced": "H16Cl2O15",
"formula_anonymous": "A2B15C16",
"energy": -1330.29928739,
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -1247.85928739,
"band_gap": 5.1442,
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"is_magnetic": false,
"total_magnetization": 0.167917,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:54.126000Z",
"spacegroup": 61
},
{
"id": "mp-4446",
"created_at": "2022-09-04T14:42:55.375045Z",
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0.248181 Ga\n0.482183 0.751819 0.012150 Ga\n0.012150 0.482183 0.751819 Ga\n0.517817 0.251819 0.487850 Ga\n0.017817 0.248181 0.512150 Ga\n0.487850 0.517817 0.251819 Ga\n0.248181 0.512150 0.017817 Ga\n0.251819 0.487850 0.517817 Ga\n0.751819 0.012150 0.482183 Ga\n0.243635 0.233522 0.003288 Ga\n0.003288 0.243635 0.233522 Ga\n0.233522 0.003288 0.243635 Ga\n0.266478 0.996712 0.743635 Ga\n0.503288 0.256365 0.766478 Ga\n0.766478 0.503288 0.256365 Ga\n0.496712 0.756365 0.733522 Ga\n0.996712 0.743635 0.266478 Ga\n0.733522 0.496712 0.756365 Ga\n0.743635 0.266478 0.996712 Ga\n0.756365 0.733522 0.496712 Ga\n0.256365 0.766478 0.503288 Ga\n0.756365 0.766478 0.996712 Ga\n0.996712 0.756365 0.766478 Ga\n0.766478 0.996712 0.756365 Ga\n0.733522 0.003288 0.256365 Ga\n0.496712 0.743635 0.233522 Ga\n0.233522 0.496712 0.743635 Ga\n0.503288 0.243635 0.266478 Ga\n0.003288 0.256365 0.733522 Ga\n0.266478 0.503288 0.243635 Ga\n0.256365 0.733522 0.003288 Ga\n0.243635 0.266478 0.503288 Ga\n0.743635 0.233522 0.496712 Ga\n0.000000 0.000000 0.000000 Sr\n0.500000 0.000000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 0.000000 Sr\n0.000000 0.500000 0.000000 Sr\n0.000000 0.000000 0.500000 Sr\n0.500000 0.500000 0.500000 Sr\n0.252078 0.252078 0.252078 Sr\n0.247922 0.747922 0.752078 Sr\n0.752078 0.247922 0.747922 Sr\n0.747922 0.752078 0.247922 Sr\n0.747922 0.747922 0.747922 Sr\n0.752078 0.252078 0.247922 Sr\n0.247922 0.752078 0.252078 Sr\n0.252078 0.247922 0.752078 Sr\n0.373235 0.373235 0.373235 Sr\n0.126765 0.626765 0.873235 Sr\n0.873235 0.126765 0.626765 Sr\n0.626765 0.873235 0.126765 Sr\n0.626765 0.626765 0.626765 Sr\n0.873235 0.373235 0.126765 Sr\n0.126765 0.873235 0.373235 Sr\n0.373235 0.126765 0.873235 Sr\n0.136626 0.375164 0.121597 Sr\n0.121597 0.136626 0.375164 Sr\n0.375164 0.121597 0.136626 Sr\n0.124836 0.878403 0.636626 Sr\n0.621597 0.363374 0.624836 Sr\n0.624836 0.621597 0.363374 Sr\n0.378403 0.863374 0.875164 Sr\n0.878403 0.636626 0.124836 Sr\n0.875164 0.378403 0.863374 Sr\n0.636626 0.124836 0.878403 Sr\n0.863374 0.875164 0.378403 Sr\n0.363374 0.624836 0.621597 Sr\n0.863374 0.624836 0.878403 Sr\n0.878403 0.863374 0.624836 Sr\n0.624836 0.878403 0.863374 Sr\n0.875164 0.121597 0.363374 Sr\n0.378403 0.636626 0.375164 Sr\n0.375164 0.378403 0.636626 Sr\n0.621597 0.136626 0.124836 Sr\n0.121597 0.363374 0.875164 Sr\n0.124836 0.621597 0.136626 Sr\n0.363374 0.875164 0.121597 Sr\n0.136626 0.124836 0.621597 Sr\n0.636626 0.375164 0.378403 Sr\n0.378839 0.382747 0.123924 Sr\n0.123924 0.378839 0.382747 Sr\n0.382747 0.123924 0.378839 Sr\n0.117253 0.876076 0.878839 Sr\n0.623924 0.121161 0.617253 Sr\n0.617253 0.623924 0.121161 Sr\n0.376076 0.621161 0.882747 Sr\n0.876076 0.878839 0.117253 Sr\n0.882747 0.376076 0.621161 Sr\n0.878839 0.117253 0.876076 Sr\n0.621161 0.882747 0.376076 Sr\n0.121161 0.617253 0.623924 Sr\n0.621161 0.617253 0.876076 Sr\n0.876076 0.621161 0.617253 Sr\n0.617253 0.876076 0.621161 Sr\n0.882747 0.123924 0.121161 Sr\n0.376076 0.878839 0.382747 Sr\n0.382747 0.376076 0.878839 Sr\n0.623924 0.378839 0.117253 Sr\n0.123924 0.121161 0.882747 Sr\n0.117253 0.623924 0.378839 Sr\n0.121161 0.882747 0.123924 Sr\n0.378839 0.117253 0.623924 Sr\n0.878839 0.382747 0.376076 Sr\n",
"nsites": 264,
"nelements": 3,
"elements": [
"O",
"Ga",
"Sr"
],
"chemical_system": "Ga-O-Sr",
"density": 4.581512626860275,
"density_atomic": 0.06090591844716197,
"volume": 4334.554124309435,
"volume_molar": 9.88761176834468,
"formula_full": "Sr72 Ga48 O144",
"formula_reduced": "Sr3(GaO3)2",
"formula_anonymous": "A2B3C6",
"energy": -1723.40184463,
"energy_per_atom": -6.528037290265151,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1624.47384463,
"band_gap": 3.5,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:54.516000Z",
"spacegroup": 205
},
{
"id": "mp-1197279",
"created_at": "2022-09-04T14:39:26.581189Z",
"structure_string": "Hg8 H96 C96 S16 N16 O32\n1.0\n-15.842175 -0.000000 0.000000\n0.000000 15.842175 0.000000\n7.921087 -7.921087 -14.063797\nHg H C S N O\n8 96 96 16 16 32\ndirect\n0.000000 -0.000000 0.500000 Hg\n0.000000 0.500000 0.500000 Hg\n0.000000 0.500000 0.000000 Hg\n0.500000 -0.000000 0.000000 Hg\n0.500000 0.500000 0.500000 Hg\n0.500000 -0.000000 0.500000 Hg\n0.500000 0.500000 0.000000 Hg\n0.000000 -0.000000 0.000000 Hg\n0.788831 0.191264 0.624399 H\n0.335568 0.691264 0.624399 H\n0.933135 0.835568 0.124399 H\n0.691264 0.335568 0.124399 H\n0.211169 0.808736 0.375601 H\n0.664432 0.308736 0.375601 H\n0.066865 0.164432 0.875601 H\n0.308736 0.664432 0.875601 H\n0.288831 0.433135 0.624399 H\n0.835568 0.933135 0.624399 H\n0.433135 0.288831 0.124399 H\n0.191264 0.788831 0.124399 H\n0.711169 0.566865 0.375601 H\n0.164432 0.066865 0.375601 H\n0.566865 0.711169 0.875601 H\n0.808736 0.211169 0.875601 H\n0.706628 0.262164 0.590937 H\n0.384309 0.762164 0.590937 H\n0.828773 0.884309 0.090937 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"nsites": 264,
"nelements": 6,
"elements": [
"Hg",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-Hg-N-O-S",
"density": 1.9305714486618288,
"density_atomic": 0.07479485507339195,
"volume": 3529.654542962237,
"volume_molar": 8.051544125716688,
"formula_full": "Hg8 H96 C96 S16 N16 O32",
"formula_reduced": "HgH12C12S2(NO2)2",
"formula_anonymous": "AB2C2D4E12F12",
"energy": -1655.33161996,
"energy_per_atom": -6.270195530151515,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"nsites": 260,
"nelements": 4,
"elements": [
"Ba",
"In",
"S",
"F"
],
"chemical_system": "Ba-F-In-S",
"density": 4.500447797011929,
"density_atomic": 0.03998513210162641,
"volume": 6502.416931853138,
"volume_molar": 15.06095001685651,
"formula_full": "Ba72 In32 S84 F72",
"formula_reduced": "Ba18In8(S7F6)3",
"formula_anonymous": "A8B18C18D21",
"energy": -1405.9236205,
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"band_gap": 2.3067,
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"total_magnetization": 0.001813,
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"updated_at": "2021-11-28T01:34:42.554000Z",
"spacegroup": 138
},
{
"id": "mp-1195518",
"created_at": "2022-09-04T14:45:24.063766Z",
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Si\n0.777735 0.996982 0.716215 Si\n0.491497 0.224881 0.279270 Si\n0.991497 0.775119 0.220730 Si\n0.508503 0.275119 0.779270 Si\n0.008503 0.724881 0.720730 Si\n0.021678 0.249484 0.488892 Si\n0.521678 0.750516 0.011108 Si\n0.978322 0.250516 0.988892 Si\n0.478322 0.749484 0.511108 Si\n0.021917 0.472419 0.230071 Si\n0.521917 0.527581 0.269929 Si\n0.978083 0.027581 0.730071 Si\n0.478083 0.972419 0.769929 Si\n0.276749 0.259392 0.012694 Si\n0.776749 0.740608 0.487306 Si\n0.723251 0.240608 0.512694 Si\n0.223251 0.759392 0.987306 Si\n0.015314 0.266730 0.282713 Si\n0.515314 0.733270 0.217287 Si\n0.984686 0.233270 0.782713 Si\n0.484686 0.766730 0.717287 Si\n0.958596 0.014784 0.352256 O\n0.458596 0.985216 0.147744 O\n0.041404 0.485216 0.852256 O\n0.541404 0.514784 0.647744 O\n0.226463 0.207218 0.090396 O\n0.726463 0.792782 0.409604 O\n0.773537 0.292782 0.590396 O\n0.273537 0.707218 0.909604 O\n0.779587 0.237793 0.422737 O\n0.279587 0.762207 0.077263 O\n0.220413 0.262207 0.922737 O\n0.720413 0.737793 0.577263 O\n0.458747 0.338674 0.476061 O\n0.958747 0.661326 0.023939 O\n0.541253 0.161326 0.976061 O\n0.041253 0.838674 0.523939 O\n0.039666 0.288012 0.387623 O\n0.539666 0.711988 0.112377 O\n0.960334 0.211988 0.887623 O\n0.460334 0.788012 0.612377 O\n0.266033 0.425422 0.274212 O\n0.766033 0.574578 0.225788 O\n0.733967 0.074578 0.774212 O\n0.233967 0.925422 0.725788 O\n0.463759 0.125453 0.243281 O\n0.963759 0.874547 0.256719 O\n0.536241 0.374547 0.743281 O\n0.036241 0.625453 0.756719 O\n0.401847 0.283574 0.283910 O\n0.901847 0.716426 0.216090 O\n0.598153 0.216426 0.783910 O\n0.098153 0.783574 0.716090 O\n0.021525 0.170410 0.043670 O\n0.521525 0.829590 0.456330 O\n0.978475 0.329590 0.543670 O\n0.478475 0.670410 0.956330 O\n0.778007 0.485498 0.377521 O\n0.278007 0.514502 0.122479 O\n0.221993 0.014502 0.877521 O\n0.721993 0.985498 0.622479 O\n0.716670 0.280084 0.082715 O\n0.216670 0.719916 0.417285 O\n0.283330 0.219916 0.582715 O\n0.783330 0.780084 0.917285 O\n0.121881 0.469211 0.184333 O\n0.621881 0.530789 0.315667 O\n0.878119 0.030789 0.684333 O\n0.378119 0.969211 0.815667 O\n0.878827 0.268551 0.032159 O\n0.378827 0.731449 0.467841 O\n0.121173 0.231449 0.532159 O\n0.621173 0.768551 0.967841 O\n0.615928 0.049333 0.201007 O\n0.115928 0.950667 0.298993 O\n0.384072 0.450667 0.701007 O\n0.884072 0.549333 0.798993 O\n0.325740 0.490690 0.477875 O\n0.825740 0.509310 0.022125 O\n0.674260 0.009310 0.977875 O\n0.174260 0.990690 0.522125 O\n0.532706 0.207545 0.378998 O\n0.032706 0.792455 0.121002 O\n0.467294 0.292455 0.878998 O\n0.967294 0.707545 0.621002 O\n0.816378 0.026016 0.472433 O\n0.316378 0.973984 0.027567 O\n0.183622 0.473984 0.972433 O\n0.683622 0.526016 0.527567 O\n0.226188 0.066989 0.223065 O\n0.726188 0.933011 0.276935 O\n0.773812 0.433011 0.723065 O\n0.273812 0.566989 0.776935 O\n0.994247 0.366864 0.242552 O\n0.494247 0.633136 0.257448 O\n0.005753 0.133136 0.742552 O\n0.505753 0.866864 0.757448 O\n0.375141 0.212163 0.002978 O\n0.875141 0.787837 0.497022 O\n0.624859 0.287837 0.502978 O\n0.124859 0.712163 0.997022 O\n0.232485 0.134937 0.435208 O\n0.732485 0.865063 0.064792 O\n0.767515 0.365063 0.935208 O\n0.267515 0.634937 0.564792 O\n0.962288 0.161434 0.487374 O\n0.462288 0.838566 0.012626 O\n0.037712 0.338566 0.987374 O\n0.537712 0.661434 0.512626 O\n0.011161 0.030071 0.181719 O\n0.511161 0.969929 0.318281 O\n0.988839 0.469929 0.681719 O\n0.488839 0.530071 0.818281 O\n0.651283 0.467014 0.021417 O\n0.151283 0.532986 0.478583 O\n0.348717 0.032986 0.521417 O\n0.848717 0.967014 0.978583 O\n0.527364 0.479459 0.175618 O\n0.027364 0.520541 0.324382 O\n0.472636 0.020541 0.675618 O\n0.972636 0.979459 0.824382 O\n0.296084 0.362470 0.047278 O\n0.796084 0.637530 0.452722 O\n0.703916 0.137530 0.547278 O\n0.203916 0.862470 0.952722 O\n0.717408 0.403683 0.232651 O\n0.217408 0.596317 0.267349 O\n0.282592 0.096317 0.732651 O\n0.782592 0.903683 0.767349 O\n0.769860 0.022639 0.126119 O\n0.269860 0.977361 0.373881 O\n0.230140 0.477361 0.626119 O\n0.730140 0.522639 0.873881 O\n0.140782 0.015723 0.027027 O\n0.640782 0.984277 0.472973 O\n0.859218 0.484277 0.527027 O\n0.359218 0.515723 0.972973 O\n0.247476 0.307033 0.429823 O\n0.747476 0.692967 0.070177 O\n0.752524 0.192967 0.929823 O\n0.252524 0.807033 0.570177 O\n0.505794 0.324439 0.044051 O\n0.005794 0.675561 0.455949 O\n0.494206 0.175561 0.544051 O\n0.994206 0.824439 0.955949 O\n0.569291 0.265307 0.218258 O\n0.069291 0.734693 0.281742 O\n0.430709 0.234693 0.718258 O\n0.930709 0.765307 0.781742 O\n0.767843 0.107477 0.272917 O\n0.267843 0.892523 0.227083 O\n0.232157 0.392523 0.772917 O\n0.732157 0.607477 0.727083 O\n0.923071 0.214432 0.278874 O\n0.423071 0.785568 0.221126 O\n0.076929 0.285568 0.778874 O\n0.576929 0.714432 0.721126 O\n0.451097 0.491010 0.338827 O\n0.951097 0.508990 0.161173 O\n0.548903 0.008990 0.838827 O\n0.048903 0.991010 0.661173 O\n0.098304 0.225526 0.230825 O\n0.598304 0.774474 0.269175 O\n0.901696 0.274474 0.730825 O\n0.401696 0.725526 0.769175 O\n",
"nsites": 256,
"nelements": 4,
"elements": [
"Na",
"Tm",
"Si",
"O"
],
"chemical_system": "Na-O-Si-Tm",
"density": 3.5112683597303413,
"density_atomic": 0.07257798681036122,
"volume": 3527.2403004081875,
"volume_molar": 8.297475618516716,
"formula_full": "Na48 Tm16 Si48 O144",
"formula_reduced": "Na3Tm(SiO3)3",
"formula_anonymous": "AB3C3D9",
"energy": -1908.61630587,
"energy_per_atom": -7.455532444804687,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1809.68830587,
"band_gap": 4.228,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:08.582000Z",
"spacegroup": 19
}
]
}