HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-volume&page=126",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-volume&page=124",
"results": [
{
"id": "mp-653781",
"created_at": "2022-09-04T14:42:08.702310Z",
"structure_string": "Ba8 Nb64 O112\n1.0\n10.052597 -0.000000 0.000000\n0.000000 10.261589 0.000000\n0.000000 0.000000 24.389887\nBa Nb O\n8 64 112\ndirect\n0.029174 0.978786 0.139989 Ba\n0.529174 0.978786 0.360011 Ba\n0.470826 0.478786 0.139989 Ba\n0.970826 0.021214 0.860011 Ba\n0.029174 0.521214 0.639989 Ba\n0.970826 0.478786 0.360011 Ba\n0.529174 0.521214 0.860011 Ba\n0.470826 0.021214 0.639989 Ba\n0.392266 0.590364 0.320473 Nb\n0.616521 0.347015 0.004061 Nb\n0.375482 0.171690 0.885954 Nb\n0.892266 0.590364 0.179527 Nb\n0.382266 0.912585 0.065428 Nb\n0.595864 0.393987 0.319685 Nb\n0.885827 0.919329 0.566109 Nb\n0.383479 0.847015 0.495939 Nb\n0.868986 0.146297 0.381161 Nb\n0.404136 0.893987 0.180315 Nb\n0.614173 0.080671 0.066109 Nb\n0.131014 0.853703 0.618839 Nb\n0.382266 0.587415 0.565428 Nb\n0.904136 0.893987 0.319685 Nb\n0.649514 0.648450 0.246399 Nb\n0.350486 0.148450 0.253601 Nb\n0.117734 0.412585 0.065428 Nb\n0.624518 0.671690 0.614046 Nb\n0.607734 0.409636 0.679527 Nb\n0.107734 0.409636 0.820473 Nb\n0.368986 0.353703 0.618839 Nb\n0.883479 0.652985 0.504061 Nb\n0.385827 0.919329 0.933891 Nb\n0.631014 0.853703 0.881161 Nb\n0.368986 0.146297 0.118839 Nb\n0.617734 0.087415 0.934572 Nb\n0.614173 0.419329 0.566109 Nb\n0.107734 0.090364 0.320473 Nb\n0.149514 0.851550 0.753601 Nb\n0.892266 0.909636 0.679527 Nb\n0.617734 0.412585 0.434572 Nb\n0.850486 0.351550 0.746399 Nb\n0.875482 0.328309 0.114046 Nb\n0.631014 0.646297 0.381161 Nb\n0.350486 0.351550 0.753601 Nb\n0.124518 0.828310 0.385954 Nb\n0.375482 0.328309 0.385954 Nb\n0.883479 0.847015 0.004061 Nb\n0.392266 0.909636 0.820473 Nb\n0.117734 0.087415 0.565428 Nb\n0.114173 0.080671 0.433891 Nb\n0.616521 0.152985 0.504061 Nb\n0.868986 0.353703 0.881161 Nb\n0.607734 0.090364 0.179527 Nb\n0.149514 0.648450 0.253601 Nb\n0.124518 0.671690 0.885954 Nb\n0.595864 0.106013 0.819685 Nb\n0.875482 0.171690 0.614046 Nb\n0.095864 0.106013 0.680315 Nb\n0.904136 0.606013 0.819685 Nb\n0.624518 0.828310 0.114046 Nb\n0.114173 0.419329 0.933891 Nb\n0.882266 0.587415 0.934572 Nb\n0.649514 0.851550 0.746399 Nb\n0.404136 0.606013 0.680315 Nb\n0.131014 0.646297 0.118839 Nb\n0.383479 0.652985 0.995939 Nb\n0.850486 0.148450 0.246399 Nb\n0.116521 0.347015 0.495939 Nb\n0.095864 0.393987 0.180315 Nb\n0.385827 0.580671 0.433891 Nb\n0.885827 0.580671 0.066109 Nb\n0.882266 0.912585 0.434572 Nb\n0.116521 0.152985 0.995939 Nb\n0.460212 0.231549 0.187498 O\n0.503075 0.000868 0.241780 O\n0.230216 0.550880 0.185057 O\n0.261520 0.569878 0.060194 O\n0.238480 0.069878 0.060194 O\n0.289080 0.007850 0.301660 O\n0.720092 0.309472 0.621640 O\n0.502990 0.758203 0.560380 O\n0.738480 0.069878 0.439806 O\n0.497010 0.241797 0.439620 O\n0.000000 0.500000 0.500000 O\n0.279908 0.690528 0.378360 O\n0.210920 0.992150 0.801660 O\n0.695910 0.253823 0.745888 O\n0.460212 0.268451 0.687498 O\n0.758773 0.574177 0.560756 O\n0.304090 0.746177 0.254112 O\n0.269784 0.449120 0.685057 O\n0.220092 0.190528 0.378360 O\n0.279908 0.809472 0.878360 O\n0.002990 0.758203 0.939620 O\n0.258773 0.574177 0.939244 O\n0.996462 0.242476 0.938052 O\n0.261520 0.930122 0.560194 O\n0.241227 0.425823 0.439244 O\n0.003538 0.742476 0.561948 O\n0.543061 0.736085 0.184434 O\n0.000000 0.000000 -0.000000 O\n0.039788 0.731549 0.187498 O\n0.280011 0.685069 0.498777 O\n0.219989 0.185069 0.498777 O\n0.456939 0.236085 0.315566 O\n0.500000 0.000000 0.500000 O\n0.238480 0.430122 0.560194 O\n0.003538 0.757524 0.061948 O\n0.779908 0.809472 0.621640 O\n0.043061 0.736085 0.315566 O\n0.280011 0.814931 0.998777 O\n0.780011 0.814931 0.501223 O\n0.210920 0.507850 0.301660 O\n0.761520 0.930122 0.939806 O\n0.779908 0.690528 0.121640 O\n0.043061 0.763915 0.815566 O\n0.730216 0.949120 0.814943 O\n0.543061 0.763915 0.684434 O\n0.500000 0.000000 -0.000000 O\n0.195910 0.253823 0.754112 O\n0.503538 0.757524 0.438052 O\n0.804090 0.753823 0.745888 O\n0.500000 0.500000 -0.000000 O\n0.730725 0.316691 0.375916 O\n0.003075 0.000868 0.258220 O\n0.497010 0.258203 0.939620 O\n0.195910 0.246177 0.254112 O\n0.956939 0.236085 0.184434 O\n0.539788 0.731549 0.312502 O\n0.789080 0.007850 0.198340 O\n0.996925 0.500868 0.241780 O\n0.769784 0.050880 0.314943 O\n0.758773 0.925823 0.060756 O\n0.503075 0.499132 0.741780 O\n0.241227 0.074177 0.939244 O\n0.496462 0.257524 0.061948 O\n0.710920 0.992150 0.698340 O\n0.720092 0.190528 0.121640 O\n0.289080 0.492150 0.801660 O\n0.761520 0.569878 0.439806 O\n0.710920 0.507850 0.198340 O\n0.741227 0.425823 0.060756 O\n0.230725 0.316691 0.124084 O\n0.719989 0.185069 0.001223 O\n0.695910 0.246177 0.245888 O\n0.496925 0.500868 0.258220 O\n0.956939 0.263915 0.684434 O\n0.230725 0.183309 0.624084 O\n0.258773 0.925823 0.439244 O\n0.230216 0.949120 0.685057 O\n0.220092 0.309472 0.878360 O\n0.996462 0.257524 0.438052 O\n0.741227 0.074177 0.560756 O\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.960212 0.268451 0.812502 O\n0.769275 0.816691 0.375916 O\n0.960212 0.231549 0.312502 O\n0.769784 0.449120 0.814943 O\n0.269275 0.816691 0.124084 O\n0.003075 0.499132 0.758220 O\n0.780011 0.685069 0.001223 O\n0.502990 0.741797 0.060380 O\n0.997010 0.241797 0.060380 O\n0.503538 0.742476 0.938052 O\n0.269275 0.683309 0.624084 O\n0.730216 0.550880 0.314943 O\n0.997010 0.258203 0.560380 O\n0.219989 0.314931 0.998777 O\n0.456939 0.263915 0.815566 O\n0.730725 0.183309 0.875916 O\n0.769275 0.683309 0.875916 O\n0.804090 0.746177 0.245888 O\n0.039788 0.768451 0.687498 O\n0.789080 0.492150 0.698340 O\n0.304090 0.753823 0.754112 O\n0.000000 0.500000 -0.000000 O\n0.738480 0.430122 0.939806 O\n0.002990 0.741797 0.439620 O\n0.496462 0.242476 0.561948 O\n0.269784 0.050880 0.185057 O\n0.719989 0.314931 0.501223 O\n0.539788 0.768451 0.812502 O\n0.496925 0.999132 0.758220 O\n0.996925 0.999132 0.741780 O\n",
"nsites": 184,
"nelements": 3,
"elements": [
"Ba",
"Nb",
"O"
],
"chemical_system": "Ba-Nb-O",
"density": 5.832161071965682,
"density_atomic": 0.07313329589772787,
"volume": 2515.9538858649553,
"volume_molar": 8.234471981710724,
"formula_full": "Ba8 Nb64 O112",
"formula_reduced": "BaNb8O14",
"formula_anonymous": "AB8C14",
"energy": -1725.03954733,
"energy_per_atom": -9.375214931141304,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1648.09554733,
"band_gap": 0.3041999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4.01e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:44.873000Z",
"spacegroup": 61
},
{
"id": "mp-1194667",
"created_at": "2022-09-04T14:48:22.473917Z",
"structure_string": "Ca42 Zn8 Sb36\n1.0\n8.370420 8.753315 0.000000\n-8.370420 8.753315 0.000000\n0.000000 0.559195 17.160385\nCa Zn Sb\n42 8 36\ndirect\n0.927856 0.239891 0.648888 Ca\n0.239891 0.927856 0.648888 Ca\n0.072144 0.760109 0.351112 Ca\n0.760109 0.072144 0.351112 Ca\n0.923084 0.248145 0.854113 Ca\n0.248145 0.923084 0.854113 Ca\n0.076916 0.751855 0.145887 Ca\n0.751855 0.076916 0.145887 Ca\n0.991548 0.231341 0.422974 Ca\n0.231341 0.991548 0.422974 Ca\n0.008452 0.768659 0.577026 Ca\n0.768659 0.008452 0.577026 Ca\n0.744967 0.491024 0.943002 Ca\n0.491024 0.744967 0.943002 Ca\n0.255033 0.508976 0.056998 Ca\n0.508976 0.255033 0.056998 Ca\n0.820116 0.495432 0.564316 Ca\n0.495432 0.820116 0.564316 Ca\n0.179884 0.504568 0.435684 Ca\n0.504568 0.179884 0.435684 Ca\n0.925932 0.581516 0.756933 Ca\n0.581516 0.925932 0.756933 Ca\n0.074068 0.418484 0.243067 Ca\n0.418484 0.074068 0.243067 Ca\n0.996175 0.729620 0.942085 Ca\n0.729620 0.996175 0.942085 Ca\n0.003825 0.270380 0.057915 Ca\n0.270380 0.003825 0.057915 Ca\n0.258287 0.597288 0.843142 Ca\n0.597288 0.258287 0.843142 Ca\n0.741713 0.402712 0.156858 Ca\n0.402712 0.741713 0.156858 Ca\n0.321831 0.570643 0.617816 Ca\n0.570643 0.321831 0.617816 Ca\n0.678169 0.429357 0.382184 Ca\n0.429357 0.678169 0.382184 Ca\n0.253059 0.253059 0.581678 Ca\n0.746941 0.746941 0.418322 Ca\n0.264311 0.264311 0.905760 Ca\n0.735689 0.735689 0.094240 Ca\n0.591840 0.591840 0.745831 Ca\n0.408160 0.408160 0.254169 Ca\n0.144617 0.385212 0.752267 Zn\n0.385212 0.144617 0.752267 Zn\n0.855383 0.614788 0.247733 Zn\n0.614788 0.855383 0.247733 Zn\n0.999330 0.999330 0.202594 Zn\n0.000670 0.000670 0.797406 Zn\n0.154367 0.154367 0.242970 Zn\n0.845633 0.845633 0.757030 Zn\n0.050300 0.050300 0.565138 Sb\n0.949700 0.949700 0.434862 Sb\n0.061770 0.061770 0.942535 Sb\n0.938230 0.938230 0.057465 Sb\n0.424207 0.424207 0.463807 Sb\n0.575793 0.575793 0.536193 Sb\n0.463212 0.463212 0.923135 Sb\n0.536788 0.536788 0.076865 Sb\n0.761017 0.396753 0.743869 Sb\n0.396753 0.761017 0.743869 Sb\n0.238983 0.603247 0.256131 Sb\n0.603247 0.238983 0.256131 Sb\n0.059333 0.454356 0.901210 Sb\n0.454356 0.059333 0.901210 Sb\n0.940667 0.545644 0.098790 Sb\n0.545644 0.940667 0.098790 Sb\n0.073248 0.465201 0.610437 Sb\n0.465201 0.073248 0.610437 Sb\n0.926752 0.534799 0.389563 Sb\n0.534799 0.926752 0.389563 Sb\n0.071654 0.788463 0.759591 Sb\n0.788463 0.071654 0.759591 Sb\n0.928346 0.211537 0.240409 Sb\n0.211537 0.928346 0.240409 Sb\n0.153557 0.153557 0.746935 Sb\n0.846443 0.846443 0.253065 Sb\n0.248198 0.248198 0.372701 Sb\n0.751802 0.751802 0.627299 Sb\n0.379124 0.379124 0.741143 Sb\n0.620876 0.620876 0.258857 Sb\n0.739923 0.739923 0.883775 Sb\n0.260077 0.260077 0.116225 Sb\n0.754927 0.245073 0.500000 Sb\n0.245073 0.754927 0.500000 Sb\n0.755599 0.244401 0.000000 Sb\n0.244401 0.755599 0.000000 Sb\n",
"nsites": 86,
"nelements": 3,
"elements": [
"Ca",
"Zn",
"Sb"
],
"chemical_system": "Ca-Sb-Zn",
"density": 4.3516265595159815,
"density_atomic": 0.03419964680760002,
"volume": 2514.6458524504014,
"volume_molar": 17.608780563961055,
"formula_full": "Ca42 Zn8 Sb36",
"formula_reduced": "Ca21(Zn2Sb9)2",
"formula_anonymous": "A4B18C21",
"energy": -329.73004598999995,
"energy_per_atom": -3.8340703022093017,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -322.81804599,
"band_gap": 0.6512000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.1429505,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:40.696000Z",
"spacegroup": 12
},
{
"id": "mp-23515",
"created_at": "2022-09-04T14:46:53.532003Z",
"structure_string": "K24 Co12 Cl48\n1.0\n7.363199 0.000000 0.000000\n0.000000 12.540302 0.000000\n0.000000 0.000000 27.232242\nK Co Cl\n24 12 48\ndirect\n0.212962 0.921384 0.044633 K\n0.712962 0.078616 0.955367 K\n0.212962 0.578616 0.544633 K\n0.712962 0.421384 0.455367 K\n0.230800 0.915767 0.381625 K\n0.730800 0.084233 0.618375 K\n0.230800 0.584233 0.881625 K\n0.730800 0.415767 0.118375 K\n0.277597 0.920125 0.711285 K\n0.777597 0.079875 0.288715 K\n0.277597 0.579875 0.211285 K\n0.777597 0.420125 0.788715 K\n0.202619 0.314251 0.999695 K\n0.702619 0.685749 0.000305 K\n0.202619 0.185749 0.499695 K\n0.702619 0.814251 0.500305 K\n0.279728 0.313655 0.332768 K\n0.779728 0.686345 0.667232 K\n0.279728 0.186345 0.832768 K\n0.779728 0.813655 0.167232 K\n0.267461 0.317026 0.667515 K\n0.767461 0.682974 0.332485 K\n0.267461 0.182974 0.167515 K\n0.767461 0.817026 0.832485 K\n0.248626 0.582211 0.072987 Co\n0.748626 0.417789 0.927013 Co\n0.248626 0.917789 0.572987 Co\n0.748626 0.082211 0.427013 Co\n0.219477 0.583379 0.405452 Co\n0.719477 0.416621 0.594548 Co\n0.219477 0.916621 0.905452 Co\n0.719477 0.083379 0.094548 Co\n0.262995 0.584739 0.741678 Co\n0.762995 0.415261 0.258322 Co\n0.262995 0.915261 0.241678 Co\n0.762995 0.084739 0.758322 Co\n0.324453 0.556666 0.993975 Cl\n0.824453 0.443334 0.006025 Cl\n0.324453 0.943334 0.493975 Cl\n0.824453 0.056666 0.506025 Cl\n0.183057 0.561153 0.324601 Cl\n0.683057 0.438847 0.675399 Cl\n0.183057 0.938847 0.824601 Cl\n0.683057 0.061153 0.175399 Cl\n0.189308 0.566051 0.662116 Cl\n0.689308 0.433949 0.337884 Cl\n0.189308 0.933949 0.162116 Cl\n0.689308 0.066051 0.837884 Cl\n0.171183 0.429571 0.112494 Cl\n0.671183 0.570429 0.887506 Cl\n0.171183 0.070429 0.612494 Cl\n0.671183 0.929571 0.387506 Cl\n0.170104 0.427055 0.445602 Cl\n0.670104 0.572945 0.554398 Cl\n0.170104 0.072945 0.945602 Cl\n0.670104 0.927055 0.054398 Cl\n0.339892 0.430242 0.780023 Cl\n0.839892 0.569758 0.219977 Cl\n0.339892 0.069758 0.280023 Cl\n0.839892 0.930242 0.719977 Cl\n0.025784 0.703881 0.081088 Cl\n0.525784 0.296119 0.918912 Cl\n0.025784 0.796119 0.581088 Cl\n0.525784 0.203881 0.418912 Cl\n0.012486 0.703314 0.432094 Cl\n0.512486 0.296686 0.567906 Cl\n0.012486 0.796686 0.932094 Cl\n0.512486 0.203314 0.067906 Cl\n0.001967 0.636919 0.779508 Cl\n0.501967 0.363081 0.220492 Cl\n0.001967 0.863081 0.279508 Cl\n0.501967 0.136919 0.720492 Cl\n0.506507 0.639343 0.111053 Cl\n0.006507 0.360657 0.888947 Cl\n0.506507 0.860657 0.611053 Cl\n0.006507 0.139343 0.388947 Cl\n0.495686 0.643572 0.427685 Cl\n0.995686 0.356428 0.572315 Cl\n0.495686 0.856428 0.927685 Cl\n0.995686 0.143572 0.072315 Cl\n0.479806 0.709240 0.753059 Cl\n0.979806 0.290760 0.246941 Cl\n0.479806 0.790760 0.253059 Cl\n0.979806 0.209240 0.746941 Cl\n",
"nsites": 84,
"nelements": 3,
"elements": [
"K",
"Co",
"Cl"
],
"chemical_system": "Cl-Co-K",
"density": 2.210477015791259,
"density_atomic": 0.033405759858639986,
"volume": 2514.536425917414,
"volume_molar": 18.027252741692834,
"formula_full": "K24 Co12 Cl48",
"formula_reduced": "K2CoCl4",
"formula_anonymous": "AB2C4",
"energy": -348.17929565000003,
"energy_per_atom": -4.1449916148809525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -318.70729565,
"band_gap": 0.7173,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 36.0000001,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:36.215000Z",
"spacegroup": 33
},
{
"id": "mp-1080369",
"created_at": "2022-09-04T14:45:13.618391Z",
"structure_string": "Ce12 Se24\n1.0\n-8.566272 8.566272 8.566272\n8.566272 -8.566272 8.566272\n8.566272 8.566272 -8.566272\nCe Se\n12 24\ndirect\n0.625000 0.750000 0.375000 Ce\n0.875000 0.250000 0.125000 Ce\n0.375000 0.625000 0.750000 Ce\n0.125000 0.875000 0.250000 Ce\n0.750000 0.375000 0.625000 Ce\n0.250000 0.125000 0.875000 Ce\n0.375000 0.250000 0.625000 Ce\n0.125000 0.750000 0.875000 Ce\n0.625000 0.375000 0.250000 Ce\n0.875000 0.125000 0.750000 Ce\n0.250000 0.625000 0.375000 Ce\n0.750000 0.875000 0.125000 Ce\n0.906573 0.813146 0.156573 Se\n0.156573 0.750000 0.343427 Se\n0.593427 0.750000 0.906573 Se\n0.343427 0.686854 0.593427 Se\n0.156573 0.906573 0.813146 Se\n0.343427 0.156573 0.750000 Se\n0.906573 0.593427 0.750000 Se\n0.593427 0.343427 0.686854 Se\n0.813146 0.156573 0.906573 Se\n0.750000 0.343427 0.156573 Se\n0.750000 0.906573 0.593427 Se\n0.686854 0.593427 0.343427 Se\n0.093427 0.186854 0.843427 Se\n0.843427 0.250000 0.656573 Se\n0.406573 0.250000 0.093427 Se\n0.656573 0.313146 0.406573 Se\n0.843427 0.093427 0.186854 Se\n0.656573 0.843427 0.250000 Se\n0.093427 0.406573 0.250000 Se\n0.406573 0.656573 0.313146 Se\n0.186854 0.843427 0.093427 Se\n0.250000 0.656573 0.843427 Se\n0.250000 0.093427 0.406573 Se\n0.313146 0.406573 0.656573 Se\n",
"nsites": 36,
"nelements": 2,
"elements": [
"Ce",
"Se"
],
"chemical_system": "Ce-Se",
"density": 2.3619108306094447,
"density_atomic": 0.01431749133267191,
"volume": 2514.4069700150276,
"volume_molar": 42.06142417043222,
"formula_full": "Ce12 Se24",
"formula_reduced": "CeSe2",
"formula_anonymous": "AB2",
"energy": -205.38548395,
"energy_per_atom": -5.705152331944444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -194.05748395,
"band_gap": 0.9726,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0050114,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:56.053000Z",
"spacegroup": 230
},
{
"id": "mp-1208561",
"created_at": "2022-09-04T14:46:06.620960Z",
"structure_string": "Th4 Br8\n1.0\n-8.892369 8.892369 7.946517\n8.892369 -8.892369 7.946517\n8.892369 8.892369 -7.946517\nTh Br\n4 8\ndirect\n0.125000 0.875000 0.750000 Th\n0.125000 0.375000 0.250000 Th\n0.625000 0.875000 0.750000 Th\n0.125000 0.875000 0.250000 Th\n0.194076 0.305522 0.111446 Br\n0.194076 0.082629 0.888554 Br\n0.332629 0.944076 0.388554 Br\n0.055924 0.667371 0.611446 Br\n0.055924 0.444478 0.388554 Br\n0.555522 0.944076 0.611446 Br\n0.917371 0.805924 0.111446 Br\n0.694478 0.805924 0.888554 Br\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Th",
"Br"
],
"chemical_system": "Br-Th",
"density": 1.035506460921328,
"density_atomic": 0.004774297591033092,
"volume": 2513.458738420067,
"volume_molar": 126.13668597681388,
"formula_full": "Th4 Br8",
"formula_reduced": "ThBr2",
"formula_anonymous": "AB2",
"energy": -50.13525596,
"energy_per_atom": -4.1779379966666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.86325596,
"band_gap": 0.5992999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0103495,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:20.873000Z",
"spacegroup": 141
},
{
"id": "mp-1196754",
"created_at": "2022-09-04T14:44:20.887797Z",
"structure_string": "Rb16 Mo20 H16 Se8 O92\n1.0\n24.194657 0.000000 0.000000\n0.000000 10.359551 0.000000\n0.000000 5.940021 10.021182\nRb Mo H Se O\n16 20 16 8 92\ndirect\n0.891502 0.856580 0.048765 Rb\n0.608498 0.856580 0.548765 Rb\n0.108498 0.143420 0.951235 Rb\n0.391502 0.143420 0.451235 Rb\n0.754361 0.591100 0.975790 Rb\n0.745639 0.591100 0.475790 Rb\n0.245639 0.408900 0.024210 Rb\n0.254361 0.408900 0.524210 Rb\n0.577347 0.635583 0.287058 Rb\n0.922653 0.635583 0.787058 Rb\n0.422653 0.364417 0.712942 Rb\n0.077347 0.364417 0.212942 Rb\n0.537143 0.322317 0.178989 Rb\n0.962857 0.322317 0.678989 Rb\n0.462857 0.677683 0.821011 Rb\n0.037143 0.677683 0.321011 Rb\n0.604485 0.794539 0.915328 Mo\n0.895515 0.794539 0.415328 Mo\n0.395515 0.205461 0.084672 Mo\n0.104485 0.205461 0.584672 Mo\n0.708269 0.915161 0.040100 Mo\n0.791731 0.915161 0.540100 Mo\n0.291731 0.084839 0.959900 Mo\n0.208269 0.084839 0.459900 Mo\n0.696082 0.299645 0.899649 Mo\n0.803918 0.299645 0.399649 Mo\n0.303918 0.700355 0.100351 Mo\n0.196082 0.700355 0.600351 Mo\n0.587000 0.426505 0.675951 Mo\n0.913000 0.426505 0.175951 Mo\n0.413000 0.573495 0.324049 Mo\n0.087000 0.573495 0.824049 Mo\n0.539887 0.139766 0.633577 Mo\n0.960113 0.139766 0.133577 Mo\n0.460113 0.860234 0.366423 Mo\n0.039887 0.860234 0.866423 Mo\n0.848629 0.167068 0.765987 H\n0.651371 0.167068 0.265987 H\n0.151371 0.832932 0.234013 H\n0.348629 0.832932 0.734013 H\n0.854134 0.047031 0.725712 H\n0.645866 0.047031 0.225712 H\n0.145866 0.952969 0.274288 H\n0.354134 0.952969 0.774288 H\n0.628988 0.286071 0.404469 H\n0.871012 0.286071 0.904469 H\n0.371012 0.713929 0.595531 H\n0.128988 0.713929 0.095531 H\n0.672824 0.386323 0.298100 H\n0.827176 0.386323 0.798100 H\n0.327176 0.613677 0.701900 H\n0.172824 0.613677 0.201900 H\n0.687430 0.139065 0.686210 Se\n0.812570 0.139065 0.186210 Se\n0.312570 0.860935 0.313790 Se\n0.187430 0.860935 0.813790 Se\n0.567215 0.088064 0.982696 Se\n0.932785 0.088064 0.482696 Se\n0.432785 0.911936 0.017304 Se\n0.067215 0.911936 0.517304 Se\n0.634750 0.141156 0.588367 O\n0.865250 0.141156 0.088367 O\n0.365250 0.858844 0.411633 O\n0.134750 0.858844 0.911633 O\n0.672041 0.291353 0.705024 O\n0.827959 0.291353 0.205024 O\n0.327959 0.708647 0.294976 O\n0.172041 0.708647 0.794976 O\n0.872757 0.086847 0.775726 O\n0.627243 0.086847 0.275726 O\n0.127243 0.913153 0.224274 O\n0.372757 0.913153 0.724274 O\n0.667606 0.986420 0.842828 O\n0.832394 0.986420 0.342828 O\n0.332394 0.013580 0.157172 O\n0.167606 0.013580 0.657172 O\n0.556196 0.912142 0.012854 O\n0.943804 0.912142 0.512854 O\n0.443804 0.087858 0.987146 O\n0.056196 0.087858 0.487146 O\n0.638016 0.087566 0.012645 O\n0.861984 0.087566 0.512645 O\n0.361984 0.912434 0.987355 O\n0.138016 0.912434 0.487355 O\n0.563523 0.189542 0.806110 O\n0.936477 0.189542 0.306110 O\n0.436477 0.810458 0.193890 O\n0.063523 0.810458 0.693890 O\n0.699598 0.306632 0.046113 O\n0.800402 0.306632 0.546113 O\n0.300402 0.693368 0.953887 O\n0.199598 0.693368 0.453887 O\n0.737739 0.121141 0.944653 O\n0.762261 0.121141 0.444653 O\n0.262261 0.878859 0.055347 O\n0.237739 0.878859 0.555347 O\n0.559722 0.931451 0.761619 O\n0.940278 0.931451 0.261619 O\n0.440278 0.068549 0.238381 O\n0.059722 0.068549 0.738381 O\n0.557003 0.350895 0.564535 O\n0.942997 0.350895 0.064535 O\n0.442997 0.649105 0.435465 O\n0.057003 0.649105 0.935465 O\n0.623108 0.578189 0.545559 O\n0.876892 0.578189 0.045559 O\n0.376892 0.421811 0.454441 O\n0.123108 0.421811 0.954441 O\n0.654033 0.762049 0.060949 O\n0.845967 0.762049 0.560949 O\n0.345967 0.237951 0.939051 O\n0.154033 0.237951 0.439051 O\n0.534442 0.141202 0.483503 O\n0.965558 0.141202 0.983503 O\n0.465558 0.858798 0.516497 O\n0.034442 0.858798 0.016497 O\n0.556602 0.649621 0.007170 O\n0.943398 0.649621 0.507170 O\n0.443398 0.350379 0.992830 O\n0.056602 0.350379 0.492830 O\n0.528635 0.510522 0.698705 O\n0.971365 0.510522 0.198705 O\n0.471365 0.489478 0.301295 O\n0.028635 0.489478 0.801295 O\n0.625386 0.398989 0.833575 O\n0.874614 0.398989 0.333575 O\n0.374614 0.601011 0.166425 O\n0.125386 0.601011 0.666425 O\n0.644052 0.719471 0.838343 O\n0.855948 0.719471 0.338343 O\n0.355948 0.280529 0.161657 O\n0.144052 0.280529 0.661657 O\n0.470474 0.134334 0.677013 O\n0.029526 0.134334 0.177013 O\n0.529526 0.865666 0.322987 O\n0.970474 0.865666 0.822987 O\n0.745944 0.433898 0.799170 O\n0.754056 0.433898 0.299170 O\n0.254056 0.566102 0.200830 O\n0.245944 0.566102 0.700830 O\n0.768648 0.835549 0.021761 O\n0.731352 0.835549 0.521761 O\n0.231352 0.164451 0.978239 O\n0.268648 0.164451 0.478239 O\n0.708867 0.868342 0.206970 O\n0.791133 0.868342 0.706970 O\n0.291133 0.131658 0.793030 O\n0.208867 0.131658 0.293030 O\n0.633433 0.360010 0.308611 O\n0.866567 0.360010 0.808611 O\n0.366567 0.639990 0.691389 O\n0.133433 0.639990 0.191389 O\n",
"nsites": 152,
"nelements": 5,
"elements": [
"Rb",
"Mo",
"H",
"Se",
"O"
],
"chemical_system": "H-Mo-O-Rb-Se",
"density": 3.573952122092021,
"density_atomic": 0.060515166965994835,
"volume": 2511.7670101680965,
"volume_molar": 9.951456902339888,
"formula_full": "Rb16 Mo20 H16 Se8 O92",
"formula_reduced": "Rb4Mo5H4Se2O23",
"formula_anonymous": "A2B4C4D5E23",
"energy": -1050.48622888,
"energy_per_atom": -6.911093611052632,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -923.24222888,
"band_gap": 2.9553,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0131189,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:40.628000Z",
"spacegroup": 14
},
{
"id": "mp-1195112",
"created_at": "2022-09-04T14:40:36.204378Z",
"structure_string": "Ba22 B52 P4 H12 O116\n1.0\n6.991597 0.000000 0.000500\n0.000000 13.818181 0.000000\n0.020179 0.000000 25.994469\nBa B P H O\n22 52 4 12 116\ndirect\n0.157175 0.324324 0.803654 Ba\n0.842825 0.824324 0.696346 Ba\n0.842825 0.675676 0.196346 Ba\n0.157175 0.175676 0.303654 Ba\n0.863873 0.326894 0.652742 Ba\n0.136127 0.826894 0.847258 Ba\n0.136127 0.673106 0.347258 Ba\n0.863873 0.173106 0.152742 Ba\n0.000000 0.500000 0.500000 Ba\n0.000000 -0.000000 0.000000 Ba\n0.810421 0.521977 0.915558 Ba\n0.189579 0.021977 0.584442 Ba\n0.189579 0.478023 0.084442 Ba\n0.810421 0.978023 0.415558 Ba\n0.480180 0.562458 0.725696 Ba\n0.519820 0.062458 0.774304 Ba\n0.519820 0.437542 0.274304 Ba\n0.480180 0.937542 0.225696 Ba\n0.674486 0.214600 0.908701 Ba\n0.325514 0.714600 0.591299 Ba\n0.325514 0.785400 0.091299 Ba\n0.674486 0.285400 0.408701 Ba\n0.013141 0.575529 0.739760 B\n0.986859 0.075529 0.760240 B\n0.986859 0.424471 0.260240 B\n0.013141 0.924471 0.239760 B\n0.809829 0.658920 0.805873 B\n0.190171 0.158920 0.694127 B\n0.190171 0.341080 0.194127 B\n0.809829 0.841080 0.305873 B\n0.014916 0.073436 0.859455 B\n0.985084 0.573436 0.640545 B\n0.985084 0.926564 0.140545 B\n0.014916 0.426564 0.359455 B\n0.302044 0.477007 0.607702 B\n0.697956 0.977007 0.892298 B\n0.697956 0.522993 0.392298 B\n0.302044 0.022993 0.107702 B\n0.480526 0.658457 0.851032 B\n0.519474 0.158457 0.648968 B\n0.519474 0.341543 0.148968 B\n0.480526 0.841543 0.351032 B\n0.665887 0.533102 0.599010 B\n0.334113 0.033102 0.900990 B\n0.334113 0.466898 0.400990 B\n0.665887 0.966898 0.099010 B\n0.519119 0.395019 0.547110 B\n0.480881 0.895019 0.952890 B\n0.480881 0.604981 0.452890 B\n0.519119 0.104981 0.047110 B\n0.329850 0.311800 0.659898 B\n0.670150 0.811800 0.840102 B\n0.670150 0.688200 0.340102 B\n0.329850 0.188200 0.159898 B\n0.341245 0.522001 0.900619 B\n0.658755 0.022001 0.599381 B\n0.658755 0.477999 0.099381 B\n0.341245 0.977999 0.400619 B\n0.145050 0.587464 0.827651 B\n0.854950 0.087464 0.672349 B\n0.854950 0.412536 0.172349 B\n0.145050 0.912536 0.327651 B\n0.153756 0.194404 0.920671 B\n0.846244 0.694404 0.579329 B\n0.846244 0.805596 0.079329 B\n0.153756 0.305596 0.420671 B\n0.265231 0.367264 0.943396 B\n0.734769 0.867264 0.556604 B\n0.734769 0.632736 0.056604 B\n0.265231 0.132736 0.443396 B\n0.997211 0.297170 0.996425 B\n0.002789 0.797170 0.503575 B\n0.002789 0.702830 0.003575 B\n0.997211 0.202830 0.496425 B\n0.662361 0.343258 0.798396 P\n0.337639 0.843258 0.701604 P\n0.337639 0.656742 0.201604 P\n0.662361 0.156742 0.298396 P\n0.883710 0.777335 0.946337 H\n0.116290 0.277335 0.553663 H\n0.116290 0.222665 0.053663 H\n0.883710 0.722665 0.446337 H\n0.720749 0.333951 0.014932 H\n0.279251 0.833951 0.485068 H\n0.279251 0.666049 0.985068 H\n0.720749 0.166049 0.514932 H\n0.418704 0.205832 0.004213 H\n0.581296 0.705832 0.495787 H\n0.581296 0.794168 0.995787 H\n0.418704 0.294168 0.504213 H\n0.476525 0.262666 0.635984 O\n0.523475 0.762666 0.864016 O\n0.523475 0.737334 0.364016 O\n0.476525 0.237334 0.135984 O\n0.079091 0.563851 0.690950 O\n0.920909 0.063851 0.809050 O\n0.920909 0.436149 0.309050 O\n0.079091 0.936149 0.190950 O\n0.213761 0.266680 0.696231 O\n0.786239 0.766680 0.803769 O\n0.786239 0.733320 0.303769 O\n0.213761 0.233320 0.196231 O\n0.853674 0.630221 0.751414 O\n0.146326 0.130221 0.748586 O\n0.146326 0.369779 0.248586 O\n0.853674 0.869779 0.251414 O\n0.968044 0.636879 0.840982 O\n0.031956 0.136879 0.659018 O\n0.031956 0.363121 0.159018 O\n0.968044 0.863121 0.340982 O\n0.049252 0.176800 0.872541 O\n0.950748 0.676800 0.627459 O\n0.950748 0.823200 0.127459 O\n0.049252 0.323200 0.372541 O\n0.636536 0.612836 0.823287 O\n0.363464 0.112836 0.676713 O\n0.363464 0.387164 0.176713 O\n0.636536 0.887164 0.323287 O\n0.458234 0.601635 0.901121 O\n0.541766 0.101635 0.598879 O\n0.541766 0.398365 0.098879 O\n0.458234 0.898365 0.401121 O\n0.183916 0.512449 0.869243 O\n0.816084 0.012449 0.630757 O\n0.816084 0.487551 0.130757 O\n0.183916 0.987551 0.369243 O\n0.334574 0.422902 0.558152 O\n0.665426 0.922902 0.941848 O\n0.665426 0.577098 0.441848 O\n0.334574 0.077098 0.058152 O\n0.800069 0.520920 0.641929 O\n0.199931 0.020920 0.858071 O\n0.199931 0.479080 0.358071 O\n0.800069 0.979080 0.141929 O\n0.533133 0.040651 0.881340 O\n0.466867 0.540651 0.618660 O\n0.466867 0.959349 0.118660 O\n0.533133 0.459349 0.381340 O\n0.717780 0.615186 0.566091 O\n0.282220 0.115186 0.933909 O\n0.282220 0.384814 0.433909 O\n0.717780 0.884814 0.066091 O\n0.546274 0.184469 0.014456 O\n0.453726 0.684469 0.485544 O\n0.453726 0.815531 0.985544 O\n0.546274 0.315531 0.514456 O\n0.277936 0.405136 0.649949 O\n0.722064 0.905136 0.850051 O\n0.722064 0.594864 0.350051 O\n0.277936 0.094864 0.149949 O\n0.123344 0.532161 0.600877 O\n0.876656 0.032161 0.899123 O\n0.876656 0.467839 0.399123 O\n0.123344 0.967839 0.100877 O\n0.773242 0.373194 0.848875 O\n0.226758 0.873194 0.651125 O\n0.226758 0.626806 0.151125 O\n0.773242 0.126806 0.348875 O\n0.274654 0.287948 0.912032 O\n0.725346 0.787948 0.587968 O\n0.725346 0.712052 0.087968 O\n0.274654 0.212052 0.412032 O\n0.302125 0.655961 0.822828 O\n0.697875 0.155961 0.677172 O\n0.697875 0.344039 0.177172 O\n0.302125 0.844039 0.322828 O\n0.679761 0.059788 0.065421 O\n0.320239 0.559788 0.434579 O\n0.320239 0.940212 0.934579 O\n0.679761 0.440212 0.565421 O\n0.124297 0.534090 0.778229 O\n0.875703 0.034090 0.721771 O\n0.875703 0.465910 0.221771 O\n0.124297 0.965910 0.278229 O\n0.387192 0.446846 0.934075 O\n0.612808 0.946846 0.565925 O\n0.612808 0.553154 0.065925 O\n0.387192 0.053154 0.434075 O\n0.571901 0.241418 0.808728 O\n0.428099 0.741418 0.691272 O\n0.428099 0.758582 0.191272 O\n0.571901 0.258582 0.308728 O\n0.810187 0.341753 0.753643 O\n0.189813 0.841753 0.746357 O\n0.189813 0.658247 0.246357 O\n0.810187 0.158247 0.253643 O\n0.494473 0.412193 0.786326 O\n0.505527 0.912193 0.713674 O\n0.505527 0.587807 0.213674 O\n0.494473 0.087807 0.286326 O\n0.019029 0.212375 0.963862 O\n0.980971 0.712375 0.536138 O\n0.980971 0.787625 0.036138 O\n0.019029 0.287625 0.463862 O\n0.146822 0.373811 0.984953 O\n0.853178 0.873811 0.515047 O\n0.853178 0.626189 0.015047 O\n0.146822 0.126189 0.484953 O\n0.987265 0.730158 0.948358 O\n0.012735 0.230158 0.551642 O\n0.012735 0.269842 0.051642 O\n0.987265 0.769842 0.448358 O\n0.811746 0.349300 0.987869 O\n0.188254 0.849300 0.512131 O\n0.188254 0.650700 0.012131 O\n0.811746 0.150700 0.487869 O\n",
"nsites": 206,
"nelements": 5,
"elements": [
"Ba",
"B",
"P",
"H",
"O"
],
"chemical_system": "B-Ba-H-O-P",
"density": 3.686448016370536,
"density_atomic": 0.08202741580209702,
"volume": 2511.355477746669,
"volume_molar": 7.341619507469654,
"formula_full": "Ba22 B52 P4 H12 O116",
"formula_reduced": "Ba11B26P2(H3O29)2",
"formula_anonymous": "A2B6C11D26E58",
"energy": -1628.58433923,
"energy_per_atom": -7.905749219563107,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1548.89233923,
"band_gap": 4.487,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.6e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:57.793000Z",
"spacegroup": 14
},
{
"id": "mp-1204093",
"created_at": "2022-09-04T14:44:22.911751Z",
"structure_string": "In8 H96 C32 Se16 Cl24\n1.0\n11.665059 0.000000 0.000000\n0.000000 11.760950 0.000000\n0.000000 0.000000 18.303568\nIn H C Se Cl\n8 96 32 16 24\ndirect\n0.421953 0.571919 0.416761 In\n0.921953 0.928081 0.583239 In\n0.578047 0.071919 0.083239 In\n0.078047 0.428081 0.916761 In\n0.578047 0.428081 0.583239 In\n0.078047 0.071919 0.416761 In\n0.421953 0.928081 0.916761 In\n0.921953 0.571919 0.083239 In\n0.090402 0.497631 0.386353 H\n0.590402 0.002369 0.613647 H\n0.909598 0.997631 0.113647 H\n0.409598 0.502369 0.886353 H\n0.909598 0.502369 0.613647 H\n0.409598 0.997631 0.386353 H\n0.090402 0.002369 0.886353 H\n0.590402 0.497631 0.113647 H\n0.132217 0.644806 0.399157 H\n0.632217 0.855194 0.600843 H\n0.867783 0.144806 0.100843 H\n0.367783 0.355194 0.899157 H\n0.867783 0.355194 0.600843 H\n0.367783 0.144806 0.399157 H\n0.132217 0.855194 0.899157 H\n0.632217 0.644806 0.100843 H\n0.022279 0.583073 0.455491 H\n0.522279 0.916927 0.544509 H\n0.977721 0.083073 0.044509 H\n0.477721 0.416927 0.955491 H\n0.977721 0.416927 0.544509 H\n0.477721 0.083073 0.455491 H\n0.022279 0.916927 0.955491 H\n0.522279 0.583073 0.044509 H\n0.266539 0.637154 0.606868 H\n0.766539 0.862846 0.393132 H\n0.733461 0.137154 0.893132 H\n0.233461 0.362846 0.106868 H\n0.733461 0.362846 0.393132 H\n0.233461 0.137154 0.606868 H\n0.266539 0.862846 0.106868 H\n0.766539 0.637154 0.893132 H\n0.237398 0.726786 0.529090 H\n0.737398 0.773214 0.470910 H\n0.762602 0.226786 0.970910 H\n0.262602 0.273214 0.029090 H\n0.762602 0.273214 0.470910 H\n0.262602 0.226786 0.529090 H\n0.237398 0.773214 0.029090 H\n0.737398 0.726786 0.970910 H\n0.120469 0.661707 0.577651 H\n0.620469 0.838293 0.422349 H\n0.879531 0.161707 0.922349 H\n0.379531 0.338293 0.077651 H\n0.879531 0.338293 0.422349 H\n0.379531 0.161707 0.577651 H\n0.120469 0.838293 0.077651 H\n0.620469 0.661707 0.922349 H\n0.335265 0.670111 0.227073 H\n0.835265 0.829889 0.772927 H\n0.664735 0.170111 0.272927 H\n0.164735 0.329889 0.727073 H\n0.664735 0.329889 0.772927 H\n0.164735 0.170111 0.227073 H\n0.335265 0.829889 0.727073 H\n0.835265 0.670111 0.272927 H\n0.473683 0.602184 0.231425 H\n0.973683 0.897816 0.768575 H\n0.526317 0.102184 0.268575 H\n0.026317 0.397816 0.731425 H\n0.526317 0.397816 0.768575 H\n0.026317 0.102184 0.231425 H\n0.473683 0.897816 0.731425 H\n0.973683 0.602184 0.268575 H\n0.368158 0.557941 0.163952 H\n0.868158 0.942059 0.836048 H\n0.631842 0.057941 0.336048 H\n0.131842 0.442059 0.663952 H\n0.631842 0.442059 0.836048 H\n0.131842 0.057941 0.163952 H\n0.368158 0.942059 0.663952 H\n0.868158 0.557941 0.336048 H\n0.408584 0.285964 0.305429 H\n0.908584 0.214036 0.694571 H\n0.591416 0.785964 0.194571 H\n0.091416 0.714036 0.805429 H\n0.591416 0.714036 0.694571 H\n0.091416 0.785964 0.305429 H\n0.408584 0.214036 0.805429 H\n0.908584 0.285964 0.194571 H\n0.516545 0.387560 0.278518 H\n0.016545 0.112440 0.721482 H\n0.483455 0.887560 0.221482 H\n0.983455 0.612440 0.778518 H\n0.483455 0.612440 0.721482 H\n0.983455 0.887560 0.278518 H\n0.516545 0.112440 0.778518 H\n0.016545 0.387560 0.221482 H\n0.418639 0.328845 0.211653 H\n0.918639 0.171155 0.788347 H\n0.581361 0.828845 0.288347 H\n0.081361 0.671155 0.711653 H\n0.581361 0.671155 0.788347 H\n0.081361 0.828845 0.211653 H\n0.418639 0.171155 0.711653 H\n0.918639 0.328845 0.288347 H\n0.429780 0.356035 0.268292 C\n0.929780 0.143965 0.731708 C\n0.570220 0.856035 0.231708 C\n0.070220 0.643965 0.768292 C\n0.570220 0.643965 0.731708 C\n0.070220 0.856035 0.268292 C\n0.429780 0.143965 0.768292 C\n0.929780 0.356035 0.231708 C\n0.101871 0.566857 0.425774 C\n0.601871 0.933143 0.574226 C\n0.898129 0.066857 0.074226 C\n0.398129 0.433143 0.925774 C\n0.898129 0.433143 0.574226 C\n0.398129 0.066857 0.425774 C\n0.101871 0.933143 0.925774 C\n0.601871 0.566857 0.074226 C\n0.209658 0.652325 0.560189 C\n0.709658 0.847675 0.439811 C\n0.790342 0.152325 0.939811 C\n0.290342 0.347675 0.060189 C\n0.790342 0.347675 0.439811 C\n0.290342 0.152325 0.560189 C\n0.209658 0.847675 0.060189 C\n0.709658 0.652325 0.939811 C\n0.382852 0.590527 0.219116 C\n0.882852 0.909473 0.780884 C\n0.617148 0.090527 0.280884 C\n0.117148 0.409473 0.719116 C\n0.617148 0.409473 0.780884 C\n0.117148 0.090527 0.219116 C\n0.382852 0.909473 0.719116 C\n0.882852 0.590527 0.280884 C\n0.218258 0.516831 0.496975 Se\n0.718258 0.983169 0.503025 Se\n0.781742 0.016831 0.003025 Se\n0.281742 0.483169 0.996975 Se\n0.781742 0.483169 0.503025 Se\n0.281742 0.016831 0.496975 Se\n0.218258 0.983169 0.996975 Se\n0.718258 0.516831 0.003025 Se\n0.319769 0.478801 0.288346 Se\n0.819769 0.021199 0.711654 Se\n0.680231 0.978801 0.211654 Se\n0.180231 0.521199 0.788346 Se\n0.680231 0.521199 0.711654 Se\n0.180231 0.978801 0.288346 Se\n0.319769 0.021199 0.788346 Se\n0.819769 0.478801 0.211654 Se\n0.343588 0.763491 0.386185 Cl\n0.843588 0.736509 0.613815 Cl\n0.656412 0.263491 0.113815 Cl\n0.156412 0.236509 0.886185 Cl\n0.656412 0.236509 0.613815 Cl\n0.156412 0.263491 0.386185 Cl\n0.343588 0.736509 0.886185 Cl\n0.843588 0.763491 0.113815 Cl\n0.607672 0.590016 0.352993 Cl\n0.107672 0.909984 0.647007 Cl\n0.392328 0.090016 0.147007 Cl\n0.892328 0.409984 0.852993 Cl\n0.392328 0.409984 0.647007 Cl\n0.892328 0.090016 0.352993 Cl\n0.607672 0.909984 0.852993 Cl\n0.107672 0.590016 0.147007 Cl\n0.487669 0.363751 0.459792 Cl\n0.987669 0.136249 0.540208 Cl\n0.512331 0.863751 0.040208 Cl\n0.012331 0.636249 0.959792 Cl\n0.512331 0.636249 0.540208 Cl\n0.012331 0.863751 0.459792 Cl\n0.487669 0.136249 0.959792 Cl\n0.987669 0.363751 0.040208 Cl\n",
"nsites": 176,
"nelements": 5,
"elements": [
"In",
"H",
"C",
"Se",
"Cl"
],
"chemical_system": "C-Cl-H-In-Se",
"density": 2.3236515478848476,
"density_atomic": 0.07008862941333949,
"volume": 2511.1063160054196,
"volume_molar": 8.59217937403959,
"formula_full": "In8 H96 C32 Se16 Cl24",
"formula_reduced": "InH12C4Se2Cl3",
"formula_anonymous": "AB2C3D4E12",
"energy": -820.4126779400001,
"energy_per_atom": -4.661435670113637,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -798.12467794,
"band_gap": 2.9414,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:26.517000Z",
"spacegroup": 61
},
{
"id": "mp-1204046",
"created_at": "2022-09-04T14:46:37.044632Z",
"structure_string": "Si106\n1.0\n10.177411 0.000000 0.000000\n0.000000 10.177411 0.000000\n0.000000 0.000000 24.227295\nSi\n106\ndirect\n0.184245 0.316753 0.971264 Si\n0.815755 0.683247 0.971264 Si\n0.684245 0.816753 0.528736 Si\n0.315755 0.183247 0.528736 Si\n0.815755 0.316753 0.971264 Si\n0.184245 0.683247 0.971264 Si\n0.315755 0.816753 0.528736 Si\n0.684245 0.183247 0.528736 Si\n0.683247 0.184245 0.028736 Si\n0.316753 0.815755 0.028736 Si\n0.183247 0.684245 0.471264 Si\n0.816753 0.315755 0.471264 Si\n0.316753 0.184245 0.028736 Si\n0.683247 0.815755 0.028736 Si\n0.816753 0.684245 0.471264 Si\n0.183247 0.315755 0.471264 Si\n0.377933 0.294178 0.111379 Si\n0.622067 0.705822 0.111379 Si\n0.877933 0.794178 0.388621 Si\n0.122067 0.205822 0.388621 Si\n0.622067 0.294178 0.111379 Si\n0.377933 0.705822 0.111379 Si\n0.122067 0.794178 0.388621 Si\n0.877933 0.205822 0.388621 Si\n0.705822 0.377933 0.888621 Si\n0.294178 0.622067 0.888621 Si\n0.205822 0.877933 0.611379 Si\n0.794178 0.122067 0.611379 Si\n0.294178 0.377933 0.888621 Si\n0.705822 0.622067 0.888621 Si\n0.794178 0.877933 0.611379 Si\n0.205822 0.122067 0.611379 Si\n0.254706 0.179656 0.183173 Si\n0.745294 0.820344 0.183173 Si\n0.754706 0.679656 0.316827 Si\n0.245294 0.320344 0.316827 Si\n0.745294 0.179656 0.183173 Si\n0.254706 0.820344 0.183173 Si\n0.245294 0.679656 0.316827 Si\n0.754706 0.320344 0.316827 Si\n0.820344 0.254706 0.816827 Si\n0.179656 0.745294 0.816827 Si\n0.320344 0.754706 0.683173 Si\n0.679656 0.245294 0.683173 Si\n0.179656 0.254706 0.816827 Si\n0.820344 0.745294 0.816827 Si\n0.679656 0.754706 0.683173 Si\n0.320344 0.245294 0.683173 Si\n0.117322 0.319529 0.234897 Si\n0.882678 0.680471 0.234897 Si\n0.617322 0.819529 0.265103 Si\n0.382678 0.180471 0.265103 Si\n0.882678 0.319529 0.234897 Si\n0.117322 0.680471 0.234897 Si\n0.382678 0.819529 0.265103 Si\n0.617322 0.180471 0.265103 Si\n0.680471 0.117322 0.765103 Si\n0.319529 0.882678 0.765103 Si\n0.180471 0.617322 0.734897 Si\n0.819529 0.382678 0.734897 Si\n0.319529 0.117322 0.765103 Si\n0.680471 0.882678 0.765103 Si\n0.819529 0.617322 0.734897 Si\n0.180471 0.382678 0.734897 Si\n0.189884 0.000000 0.053878 Si\n0.810116 0.000000 0.053878 Si\n0.689884 0.500000 0.446122 Si\n0.310116 0.500000 0.446122 Si\n0.000000 0.189884 0.946122 Si\n0.000000 0.810116 0.946122 Si\n0.500000 0.689884 0.553878 Si\n0.500000 0.310116 0.553878 Si\n0.129999 0.000000 0.147806 Si\n0.870001 0.000000 0.147806 Si\n0.629999 0.500000 0.352194 Si\n0.370001 0.500000 0.352194 Si\n0.000000 0.129999 0.852194 Si\n0.000000 0.870001 0.852194 Si\n0.500000 0.629999 0.647806 Si\n0.500000 0.370001 0.647806 Si\n0.119550 0.500000 0.024432 Si\n0.880450 0.500000 0.024432 Si\n0.619550 0.000000 0.475568 Si\n0.380450 0.000000 0.475568 Si\n0.500000 0.119550 0.975568 Si\n0.500000 0.880450 0.975568 Si\n0.000000 0.619550 0.524432 Si\n0.000000 0.380450 0.524432 Si\n0.264359 0.500000 0.103211 Si\n0.735641 0.500000 0.103211 Si\n0.764359 0.000000 0.396789 Si\n0.235641 0.000000 0.396789 Si\n0.500000 0.264359 0.896789 Si\n0.500000 0.735641 0.896789 Si\n0.000000 0.764359 0.603211 Si\n0.000000 0.235641 0.603211 Si\n0.116182 0.500000 0.176836 Si\n0.883818 0.500000 0.176836 Si\n0.616182 0.000000 0.323164 Si\n0.383818 0.000000 0.323164 Si\n0.500000 0.116182 0.823164 Si\n0.500000 0.883818 0.823164 Si\n0.000000 0.616182 0.676836 Si\n0.000000 0.383818 0.676836 Si\n0.500000 0.500000 0.500000 Si\n0.000000 0.000000 0.000000 Si\n",
"nsites": 106,
"nelements": 1,
"elements": [
"Si"
],
"chemical_system": "Si",
"density": 1.9699607295619062,
"density_atomic": 0.04224023360521914,
"volume": 2509.4558186085123,
"volume_molar": 14.256883179869329,
"formula_full": "Si106",
"formula_reduced": "Si",
"formula_anonymous": "A",
"energy": -556.12185185,
"energy_per_atom": -5.2464325646226415,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -556.12185185,
"band_gap": 0.1508000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1306774,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:44.599000Z",
"spacegroup": 137
},
{
"id": "mp-581681",
"created_at": "2022-09-04T14:46:11.203352Z",
"structure_string": "Ca42 Mn8 Sb36\n1.0\n8.387551 8.760402 0.000000\n-8.387551 8.760402 0.000000\n0.000000 0.604680 17.071790\nCa Mn Sb\n42 8 36\ndirect\n0.678528 0.004602 0.936048 Ca\n0.504945 0.773156 0.557693 Ca\n0.321472 0.995398 0.063952 Ca\n0.773156 0.504945 0.557693 Ca\n0.075621 0.432419 0.256484 Ca\n0.574647 0.259225 0.850278 Ca\n0.420512 0.750097 0.354393 Ca\n0.099143 0.757459 0.341609 Ca\n0.269239 0.508178 0.076586 Ca\n0.432419 0.075621 0.256484 Ca\n0.757459 0.099143 0.341609 Ca\n0.242541 0.900857 0.658391 Ca\n0.226844 0.495055 0.442307 Ca\n0.822538 0.071174 0.118188 Ca\n0.900857 0.242541 0.658391 Ca\n0.740775 0.425353 0.149722 Ca\n0.990081 0.242269 0.443068 Ca\n0.071174 0.822538 0.118188 Ca\n0.757731 0.009919 0.556932 Ca\n0.567581 0.924379 0.743516 Ca\n0.903572 0.903572 0.755074 Ca\n0.495055 0.226844 0.442307 Ca\n0.259225 0.574647 0.850278 Ca\n0.249903 0.579488 0.645607 Ca\n0.750097 0.420512 0.354393 Ca\n0.995398 0.321472 0.063952 Ca\n0.009919 0.757731 0.556932 Ca\n0.425353 0.740775 0.149722 Ca\n0.177462 0.928826 0.881812 Ca\n0.508178 0.269239 0.076586 Ca\n0.766276 0.766276 0.411758 Ca\n0.004602 0.678528 0.936048 Ca\n0.730761 0.491822 0.923414 Ca\n0.753177 0.753177 0.076862 Ca\n0.246823 0.246823 0.923138 Ca\n0.928826 0.177462 0.881812 Ca\n0.242269 0.990081 0.443068 Ca\n0.924379 0.567581 0.743516 Ca\n0.096428 0.096428 0.244926 Ca\n0.233724 0.233724 0.588242 Ca\n0.491822 0.730761 0.923414 Ca\n0.579488 0.249903 0.645607 Ca\n0.123220 0.348461 0.749182 Mn\n0.501862 0.501862 0.704966 Mn\n0.876780 0.651539 0.250818 Mn\n0.657725 0.657725 0.741903 Mn\n0.348461 0.123220 0.749182 Mn\n0.498138 0.498138 0.295034 Mn\n0.342275 0.342275 0.258097 Mn\n0.651539 0.876780 0.250818 Mn\n0.075479 0.075479 0.035232 Sb\n0.924521 0.924521 0.964768 Sb\n0.746367 0.746367 0.873993 Sb\n0.430937 0.712763 0.739078 Sb\n0.761386 0.761386 0.616421 Sb\n0.287237 0.569063 0.260922 Sb\n0.119608 0.119608 0.757206 Sb\n0.039570 0.424915 0.889626 Sb\n0.450291 0.450291 0.933471 Sb\n0.712763 0.430937 0.739078 Sb\n0.744427 0.255573 0.500000 Sb\n0.575085 0.960430 0.110374 Sb\n0.238614 0.238614 0.383579 Sb\n0.100484 0.739378 0.756521 Sb\n0.036035 0.036035 0.577718 Sb\n0.255176 0.744824 0.000000 Sb\n0.436554 0.048385 0.600558 Sb\n0.880392 0.880392 0.242794 Sb\n0.899516 0.260622 0.243479 Sb\n0.739378 0.100484 0.756521 Sb\n0.563554 0.563554 0.441334 Sb\n0.350343 0.350343 0.748707 Sb\n0.436446 0.436446 0.558666 Sb\n0.549709 0.549709 0.066529 Sb\n0.255573 0.744427 0.500000 Sb\n0.744824 0.255176 0.000000 Sb\n0.253633 0.253633 0.126007 Sb\n0.649657 0.649657 0.251293 Sb\n0.569063 0.287237 0.260922 Sb\n0.260622 0.899516 0.243479 Sb\n0.960430 0.575085 0.110374 Sb\n0.563446 0.951615 0.399442 Sb\n0.963965 0.963965 0.422282 Sb\n0.048385 0.436554 0.600558 Sb\n0.424915 0.039570 0.889626 Sb\n0.951615 0.563446 0.399442 Sb\n",
"nsites": 86,
"nelements": 3,
"elements": [
"Ca",
"Mn",
"Sb"
],
"chemical_system": "Ca-Mn-Sb",
"density": 4.306299790259679,
"density_atomic": 0.034279161187003984,
"volume": 2508.812847865267,
"volume_molar": 17.567935012024538,
"formula_full": "Ca42 Mn8 Sb36",
"formula_reduced": "Ca21(Mn2Sb9)2",
"formula_anonymous": "A4B18C21",
"energy": -387.75545959,
"energy_per_atom": -4.508784413837209,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -380.84345959,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 38.56328,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:17.626000Z",
"spacegroup": 12
},
{
"id": "mp-1218308",
"created_at": "2022-09-04T14:44:11.718329Z",
"structure_string": "Ta16 Se64 Br8\n1.0\n14.564568 0.000000 0.000000\n0.000000 13.000173 0.000000\n0.000000 9.722225 13.249891\nTa Se Br\n16 64 8\ndirect\n0.882667 0.219660 0.804056 Ta\n0.382667 0.780340 0.695944 Ta\n0.117333 0.780340 0.195944 Ta\n0.617333 0.219660 0.304056 Ta\n0.857856 0.009833 0.725885 Ta\n0.357856 0.990167 0.774115 Ta\n0.142144 0.990167 0.274115 Ta\n0.642144 0.009833 0.225885 Ta\n0.888910 0.489306 0.770784 Ta\n0.388910 0.510694 0.729216 Ta\n0.111090 0.510694 0.229216 Ta\n0.611090 0.489306 0.270784 Ta\n0.879121 0.747667 0.745939 Ta\n0.379121 0.252333 0.754061 Ta\n0.120879 0.252333 0.254061 Ta\n0.620879 0.747667 0.245939 Ta\n0.930651 0.712074 0.603899 Se\n0.430651 0.287926 0.896101 Se\n0.069349 0.287926 0.396101 Se\n0.569349 0.712074 0.103899 Se\n0.863248 0.780823 0.894835 Se\n0.363248 0.219177 0.605165 Se\n0.136752 0.219177 0.105165 Se\n0.636752 0.780823 0.394835 Se\n0.004972 0.926144 0.678348 Se\n0.504972 0.073856 0.821652 Se\n0.995028 0.073856 0.321652 Se\n0.495028 0.926144 0.178348 Se\n0.320105 0.989779 0.521428 Se\n0.820105 0.010221 0.978572 Se\n0.679895 0.010221 0.478572 Se\n0.179895 0.989779 0.021428 Se\n0.742791 0.345575 0.821352 Se\n0.242791 0.654425 0.678648 Se\n0.257209 0.654425 0.178648 Se\n0.757209 0.345575 0.321352 Se\n0.966483 0.259379 0.920452 Se\n0.466483 0.740621 0.579548 Se\n0.033517 0.740621 0.079548 Se\n0.533517 0.259379 0.420452 Se\n0.774025 0.687726 0.652195 Se\n0.274025 0.312274 0.847805 Se\n0.225975 0.312274 0.347805 Se\n0.725975 0.687726 0.152195 Se\n0.800855 0.423759 0.657996 Se\n0.300855 0.576241 0.842004 Se\n0.199145 0.576241 0.342004 Se\n0.699145 0.423759 0.157996 Se\n0.867406 0.993671 0.574491 Se\n0.367406 0.006329 0.925509 Se\n0.132594 0.006329 0.425509 Se\n0.632594 0.993671 0.074491 Se\n0.842906 0.508729 0.913600 Se\n0.342906 0.491271 0.586400 Se\n0.157094 0.491271 0.086400 Se\n0.657094 0.508729 0.413600 Se\n0.951252 0.228539 0.646409 Se\n0.451252 0.771461 0.853591 Se\n0.048748 0.771461 0.353591 Se\n0.548748 0.228539 0.146409 Se\n0.000135 0.567791 0.856297 Se\n0.500135 0.432209 0.643703 Se\n0.999865 0.432209 0.143703 Se\n0.499865 0.567791 0.356297 Se\n0.034324 0.378182 0.755219 Se\n0.534324 0.621818 0.744781 Se\n0.965676 0.621818 0.244781 Se\n0.465676 0.378182 0.255219 Se\n0.996647 0.052959 0.814050 Se\n0.496647 0.947041 0.685950 Se\n0.003353 0.947041 0.185950 Se\n0.503353 0.052959 0.314050 Se\n0.732209 0.817389 0.796853 Se\n0.232209 0.182611 0.703147 Se\n0.267791 0.182611 0.203147 Se\n0.767791 0.817389 0.296853 Se\n0.748458 0.069013 0.825386 Se\n0.248458 0.930987 0.674614 Se\n0.251542 0.930987 0.174614 Se\n0.751542 0.069013 0.325386 Se\n0.218411 0.838431 0.885790 Br\n0.718411 0.161569 0.614210 Br\n0.781589 0.161569 0.114210 Br\n0.281589 0.838431 0.385790 Br\n0.132370 0.528739 0.544716 Br\n0.632370 0.471261 0.955284 Br\n0.867630 0.471261 0.455284 Br\n0.367630 0.528739 0.044716 Br\n",
"nsites": 88,
"nelements": 3,
"elements": [
"Ta",
"Se",
"Br"
],
"chemical_system": "Br-Se-Ta",
"density": 5.684259549090639,
"density_atomic": 0.03507709567445441,
"volume": 2508.759585363498,
"volume_molar": 17.168299268247978,
"formula_full": "Ta16 Se64 Br8",
"formula_reduced": "Ta2Se8Br",
"formula_anonymous": "AB2C8",
"energy": -509.99145218000007,
"energy_per_atom": -5.795357411136364,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -475.51145218,
"band_gap": 0.5301,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.49e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:30.638000Z",
"spacegroup": 14
},
{
"id": "mp-28180",
"created_at": "2022-09-04T14:43:46.761134Z",
"structure_string": "Sb32 F120\n1.0\n11.182028 0.000000 0.000000\n0.000000 11.412401 0.000000\n0.000000 0.000000 19.657543\nSb F\n32 120\ndirect\n0.640329 0.083684 0.946083 Sb\n0.359671 0.916316 0.446083 Sb\n0.359671 0.583684 0.946083 Sb\n0.640329 0.416316 0.446083 Sb\n0.914971 0.070919 0.114431 Sb\n0.085029 0.929081 0.614431 Sb\n0.085029 0.570919 0.114431 Sb\n0.914971 0.429081 0.614431 Sb\n0.884228 0.071907 0.779369 Sb\n0.115772 0.928093 0.279369 Sb\n0.115772 0.571907 0.779369 Sb\n0.884228 0.428093 0.279369 Sb\n0.895851 0.342364 0.944024 Sb\n0.104149 0.657636 0.444024 Sb\n0.104149 0.842364 0.944024 Sb\n0.895851 0.157636 0.444024 Sb\n0.215080 0.254777 0.190425 Sb\n0.784920 0.745223 0.690425 Sb\n0.784920 0.754777 0.190425 Sb\n0.215080 0.245223 0.690425 Sb\n0.257819 0.241824 0.943325 Sb\n0.742181 0.758176 0.443325 Sb\n0.742181 0.741824 0.943325 Sb\n0.257819 0.258176 0.443325 Sb\n0.617982 0.099925 0.594658 Sb\n0.382018 0.900075 0.094658 Sb\n0.382018 0.599925 0.594658 Sb\n0.617982 0.400075 0.094658 Sb\n0.648571 0.085194 0.278995 Sb\n0.351429 0.914806 0.778995 Sb\n0.351429 0.585194 0.278995 Sb\n0.648571 0.414806 0.778995 Sb\n0.733401 0.244668 0.939856 F\n0.266599 0.755332 0.439856 F\n0.266599 0.744668 0.939856 F\n0.733401 0.255332 0.439856 F\n0.758780 0.046161 0.869476 F\n0.241220 0.953839 0.369476 F\n0.241220 0.546161 0.869476 F\n0.758780 0.453839 0.369476 F\n0.756002 0.048097 0.017923 F\n0.243998 0.951903 0.517923 F\n0.243998 0.548097 0.017923 F\n0.756002 0.451903 0.517923 F\n0.818562 0.910943 0.133686 F\n0.181438 0.089057 0.633686 F\n0.181438 0.410943 0.133686 F\n0.818562 0.589057 0.633686 F\n0.009266 0.981052 0.051142 F\n0.990734 0.018948 0.551142 F\n0.990734 0.481052 0.051142 F\n0.009266 0.518948 0.551142 F\n0.013940 0.991039 0.190350 F\n0.986060 0.008961 0.690350 F\n0.986060 0.491039 0.190350 F\n0.013940 0.508961 0.690350 F\n0.800541 0.921365 0.752722 F\n0.199459 0.078635 0.252722 F\n0.199459 0.421365 0.752722 F\n0.800541 0.578635 0.252722 F\n0.995656 0.983205 0.832951 F\n0.004344 0.016795 0.332951 F\n0.004344 0.483205 0.832951 F\n0.995656 0.516795 0.332951 F\n0.931320 0.228567 0.017135 F\n0.068680 0.771433 0.517135 F\n0.068680 0.728567 0.017135 F\n0.931320 0.271433 0.517135 F\n0.936937 0.227896 0.871605 F\n0.063063 0.772104 0.371605 F\n0.063063 0.727896 0.871605 F\n0.936937 0.272104 0.371605 F\n0.086083 0.185280 0.130277 F\n0.913917 0.814720 0.630277 F\n0.913917 0.685280 0.130277 F\n0.086083 0.314720 0.630277 F\n0.080695 0.299551 0.247993 F\n0.919305 0.700449 0.747993 F\n0.919305 0.799551 0.247993 F\n0.080695 0.200449 0.747993 F\n0.275418 0.248280 0.039621 F\n0.724582 0.751720 0.539621 F\n0.724582 0.748280 0.039621 F\n0.275418 0.251720 0.539621 F\n0.252983 0.251697 0.847092 F\n0.747017 0.748303 0.347092 F\n0.747017 0.751697 0.847092 F\n0.252983 0.248303 0.347092 F\n0.120814 0.347196 0.948390 F\n0.879186 0.652804 0.448390 F\n0.879186 0.847196 0.948390 F\n0.120814 0.152804 0.448390 F\n0.360834 0.383573 0.940151 F\n0.639166 0.616427 0.440151 F\n0.639166 0.883573 0.940151 F\n0.360834 0.116427 0.440151 F\n0.152428 0.112074 0.947145 F\n0.847572 0.887926 0.447145 F\n0.847572 0.612074 0.947145 F\n0.152428 0.387926 0.447145 F\n0.400083 0.149562 0.936840 F\n0.599917 0.850438 0.436840 F\n0.599917 0.649562 0.936840 F\n0.400083 0.350438 0.436840 F\n0.499113 0.133557 0.660706 F\n0.500887 0.866443 0.160706 F\n0.500887 0.633557 0.660706 F\n0.499113 0.366443 0.160706 F\n0.660341 0.952584 0.634764 F\n0.339659 0.047416 0.134764 F\n0.339659 0.452584 0.634764 F\n0.660341 0.547416 0.134764 F\n0.501950 0.019751 0.538547 F\n0.498050 0.980249 0.038547 F\n0.498050 0.519751 0.538547 F\n0.501950 0.480249 0.038547 F\n0.583040 0.246346 0.549554 F\n0.416960 0.753654 0.049554 F\n0.416960 0.746346 0.549554 F\n0.583040 0.253654 0.049554 F\n0.741194 0.172665 0.648498 F\n0.258806 0.827335 0.148498 F\n0.258806 0.672665 0.648498 F\n0.741194 0.327335 0.148498 F\n0.737559 0.070709 0.525048 F\n0.262441 0.929291 0.025048 F\n0.262441 0.570709 0.525048 F\n0.737559 0.429291 0.025048 F\n0.685289 0.924253 0.253863 F\n0.314711 0.075747 0.753863 F\n0.314711 0.424253 0.253863 F\n0.685289 0.575747 0.753863 F\n0.565097 0.110100 0.196539 F\n0.434903 0.889900 0.696539 F\n0.434903 0.610100 0.196539 F\n0.565097 0.389900 0.696539 F\n0.741721 0.060032 0.360690 F\n0.258279 0.939968 0.860690 F\n0.258279 0.560032 0.360690 F\n0.741721 0.439968 0.860690 F\n0.508398 0.032401 0.325534 F\n0.491602 0.967599 0.825534 F\n0.491602 0.532401 0.325534 F\n0.508398 0.467599 0.825534 F\n0.623862 0.244373 0.306950 F\n0.376138 0.755627 0.806950 F\n0.376138 0.744373 0.306950 F\n0.623862 0.255627 0.806950 F\n0.797208 0.129734 0.234743 F\n0.202792 0.870266 0.734743 F\n0.202792 0.629734 0.234743 F\n0.797208 0.370266 0.734743 F\n",
"nsites": 152,
"nelements": 2,
"elements": [
"Sb",
"F"
],
"chemical_system": "F-Sb",
"density": 4.088260677865123,
"density_atomic": 0.06059220471146401,
"volume": 2508.5735157486633,
"volume_molar": 9.938804485951664,
"formula_full": "Sb32 F120",
"formula_reduced": "Sb4F15",
"formula_anonymous": "A4B15",
"energy": -767.19884319,
"energy_per_atom": -5.0473608104605265,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -711.75884319,
"band_gap": 3.5793,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002639,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:14.785000Z",
"spacegroup": 29
}
]
}