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=total_magnetization&page=98",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=total_magnetization&page=96",
"results": [
{
"id": "mp-1518348",
"created_at": "2022-09-04T14:46:20.413024Z",
"structure_string": "Ba2 Sr2 Bi2 Sb2 O12\n1.0\n6.052453 0.006419 -0.021761\n0.008143 6.086743 0.016531\n-0.029958 0.024563 8.573170\nBa Sr Bi Sb O\n2 2 2 2 12\ndirect\n0.994729 0.027532 0.250105 Ba\n0.005271 0.972468 0.749895 Ba\n0.508003 0.536633 0.247918 Sr\n0.491997 0.463367 0.752082 Sr\n0.000000 0.500000 -0.000000 Bi\n0.500000 0.000000 0.500000 Bi\n0.500000 0.000000 -0.000000 Sb\n0.000000 0.500000 0.500000 Sb\n0.235704 0.200218 0.967482 O\n0.267101 0.694444 0.545448 O\n0.764296 0.799782 0.032518 O\n0.732899 0.305556 0.454552 O\n0.312291 0.727533 0.956433 O\n0.197779 0.236244 0.540232 O\n0.687709 0.272467 0.043567 O\n0.802221 0.763756 0.459768 O\n0.435800 0.964301 0.230924 O\n0.086444 0.492385 0.270148 O\n0.564200 0.035699 0.769076 O\n0.913556 0.507615 0.729852 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Bi",
"Sb",
"O"
],
"chemical_system": "Ba-Bi-O-Sb-Sr",
"density": 6.852793648219826,
"density_atomic": 0.06332593807468472,
"volume": 315.8263518562109,
"volume_molar": 9.509753732976948,
"formula_full": "Ba2 Sr2 Bi2 Sb2 O12",
"formula_reduced": "BaSrBiSbO6",
"formula_anonymous": "ABCDE6",
"energy": -131.71335541000002,
"energy_per_atom": -6.585667770500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -123.46935541,
"band_gap": 1.7818999999999994,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:22.274000Z",
"spacegroup": 2
},
{
"id": "mp-1516433",
"created_at": "2022-09-04T14:46:24.891170Z",
"structure_string": "Ba2 La1 Nb1 O6\n1.0\n0.000000 -4.391513 -4.391513\n4.391513 0.000000 -4.391513\n4.391513 -4.391513 0.000000\nBa La Nb O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.000000 -0.000000 0.000000 La\n0.500000 0.500000 0.500000 Nb\n0.730587 0.269413 0.269413 O\n0.269413 0.730587 0.730587 O\n0.730587 0.269413 0.730587 O\n0.269413 0.730587 0.269413 O\n0.730587 0.730587 0.269413 O\n0.269413 0.269413 0.730587 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ba",
"La",
"Nb",
"O"
],
"chemical_system": "Ba-La-Nb-O",
"density": 5.906176524603166,
"density_atomic": 0.059037435784332286,
"volume": 169.38405042743847,
"volume_molar": 10.200545941729725,
"formula_full": "Ba2 La1 Nb1 O6",
"formula_reduced": "Ba2LaNbO6",
"formula_anonymous": "ABC2D6",
"energy": -82.20792245,
"energy_per_atom": -8.220792245,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.08592245,
"band_gap": 2.9563,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:30.023000Z",
"spacegroup": 225
},
{
"id": "mp-19147",
"created_at": "2022-09-04T14:46:25.288362Z",
"structure_string": "Ni2 C2 O6\n1.0\n5.141060 -2.327343 0.000000\n5.141060 2.327343 0.000000\n4.087478 0.000000 3.890957\nNi C O\n2 2 6\ndirect\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.250000 0.250000 0.250000 C\n0.750000 0.750000 0.750000 C\n0.528469 0.971531 0.250000 O\n0.971531 0.250000 0.528469 O\n0.750000 0.471531 0.028469 O\n0.471531 0.028469 0.750000 O\n0.028469 0.750000 0.471531 O\n0.250000 0.528469 0.971531 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Ni",
"C",
"O"
],
"chemical_system": "C-Ni-O",
"density": 4.23388184609839,
"density_atomic": 0.107399066602856,
"volume": 93.11067885699926,
"volume_molar": 5.607256143360054,
"formula_full": "Ni2 C2 O6",
"formula_reduced": "NiCO3",
"formula_anonymous": "ABC3",
"energy": -76.25219773,
"energy_per_atom": -7.625219773,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.04819773,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:33.143000Z",
"spacegroup": 167
},
{
"id": "mp-758338",
"created_at": "2022-09-04T14:46:22.722321Z",
"structure_string": "Li8 Co8 Si8 O28\n1.0\n13.106493 0.000000 0.000000\n0.000000 5.466645 0.000000\n0.000000 5.400377 8.368635\nLi Co Si O\n8 8 8 28\ndirect\n0.366213 0.732350 0.112291 Li\n0.745396 0.035624 0.168834 Li\n0.245396 0.964376 0.331166 Li\n0.866213 0.267650 0.387709 Li\n0.133787 0.732350 0.612291 Li\n0.754604 0.035624 0.668834 Li\n0.254604 0.964376 0.831166 Li\n0.633787 0.267650 0.887709 Li\n0.084760 0.544778 0.114681 Co\n0.492071 0.155950 0.205307 Co\n0.992071 0.844050 0.294693 Co\n0.584760 0.455222 0.385319 Co\n0.415240 0.544778 0.614681 Co\n0.007929 0.155950 0.705307 Co\n0.507929 0.844050 0.794693 Co\n0.915240 0.455222 0.885319 Co\n0.885172 0.778119 0.037809 Si\n0.669699 0.636092 0.044456 Si\n0.169699 0.363908 0.455544 Si\n0.385172 0.221881 0.462191 Si\n0.614828 0.778119 0.537809 Si\n0.830301 0.636092 0.544456 Si\n0.330301 0.363908 0.955544 Si\n0.114828 0.221881 0.962191 Si\n0.793926 0.565659 0.038040 O\n0.163895 0.914892 0.007564 O\n0.031178 0.209724 0.090110 O\n0.616547 0.337267 0.072975 O\n0.363934 0.076351 0.129498 O\n0.658765 0.703466 0.183845 O\n0.943946 0.598298 0.212063 O\n0.443946 0.401702 0.287937 O\n0.158765 0.296534 0.316155 O\n0.863934 0.923649 0.370502 O\n0.116547 0.662733 0.427025 O\n0.531178 0.790276 0.409890 O\n0.663895 0.085108 0.492436 O\n0.293926 0.434341 0.461960 O\n0.706074 0.565659 0.538040 O\n0.336105 0.914892 0.507564 O\n0.468822 0.209724 0.590110 O\n0.883453 0.337267 0.572975 O\n0.136066 0.076351 0.629498 O\n0.841235 0.703466 0.683845 O\n0.556054 0.598298 0.712063 O\n0.056054 0.401702 0.787937 O\n0.341235 0.296534 0.816155 O\n0.636066 0.923649 0.870502 O\n0.383453 0.662733 0.927025 O\n0.968822 0.790276 0.909890 O\n0.836105 0.085108 0.992436 O\n0.206074 0.434341 0.961960 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Li",
"Co",
"Si",
"O"
],
"chemical_system": "Co-Li-O-Si",
"density": 3.322351304834877,
"density_atomic": 0.086724408271683,
"volume": 599.6005165823528,
"volume_molar": 6.943997520437776,
"formula_full": "Li8 Co8 Si8 O28",
"formula_reduced": "Li2Co2Si2O7",
"formula_anonymous": "A2B2C2D7",
"energy": -381.58500284,
"energy_per_atom": -7.338173131538462,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -349.24500284,
"band_gap": 2.6229,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:34.816000Z",
"spacegroup": 14
},
{
"id": "mp-556819",
"created_at": "2022-09-04T14:46:20.370712Z",
"structure_string": "Tl8 Cd8 S12 O48\n1.0\n10.522945 0.000000 0.000000\n0.000000 10.544906 0.000000\n0.000000 0.000000 10.632130\nTl Cd S O\n8 8 12 48\ndirect\n0.290019 0.191697 0.802535 Tl\n0.577638 0.062103 0.433533 Tl\n0.209981 0.808303 0.302535 Tl\n0.790019 0.308303 0.197465 Tl\n0.422362 0.562103 0.066467 Tl\n0.077638 0.437897 0.566467 Tl\n0.709981 0.691697 0.697465 Tl\n0.922362 0.937897 0.933533 Tl\n0.350967 0.828907 0.657306 Cd\n0.065330 0.582591 0.908719 Cd\n0.934670 0.082591 0.591281 Cd\n0.850967 0.671093 0.342694 Cd\n0.434670 0.417409 0.408719 Cd\n0.565330 0.917409 0.091281 Cd\n0.649033 0.328907 0.842694 Cd\n0.149033 0.171093 0.157306 Cd\n0.244076 0.118192 0.463740 S\n0.369224 0.511304 0.740206 S\n0.965793 0.274357 0.877239 S\n0.034207 0.774357 0.622761 S\n0.869224 0.988696 0.259794 S\n0.744076 0.381808 0.536260 S\n0.130776 0.488696 0.240206 S\n0.534207 0.725643 0.377239 S\n0.630776 0.011304 0.759794 S\n0.255924 0.881808 0.963740 S\n0.465793 0.225643 0.122761 S\n0.755924 0.618192 0.036260 S\n0.808935 0.487620 0.469852 O\n0.164471 0.776429 0.946059 O\n0.335529 0.223571 0.446059 O\n0.698747 0.430480 0.661174 O\n0.450333 0.423199 0.815733 O\n0.333758 0.253650 0.076930 O\n0.666242 0.753650 0.423070 O\n0.497127 0.819985 0.279188 O\n0.078798 0.357489 0.252891 O\n0.421202 0.642511 0.752891 O\n0.002873 0.180015 0.779188 O\n0.136695 0.530200 0.106614 O\n0.737565 0.996221 0.207408 O\n0.191065 0.987620 0.030148 O\n0.470043 0.094591 0.176607 O\n0.166242 0.746350 0.576930 O\n0.833758 0.246350 0.923070 O\n0.529957 0.594591 0.323393 O\n0.633025 0.334858 0.461486 O\n0.578798 0.142511 0.747109 O\n0.549667 0.923199 0.684267 O\n0.049667 0.576801 0.315733 O\n0.943215 0.765263 0.517013 O\n0.691065 0.512380 0.969852 O\n0.502873 0.319985 0.220812 O\n0.363305 0.469800 0.606614 O\n0.950333 0.076801 0.184267 O\n0.863305 0.030200 0.393386 O\n0.801253 0.569520 0.161174 O\n0.997127 0.680015 0.720812 O\n0.664471 0.723571 0.053941 O\n0.301253 0.930480 0.838826 O\n0.970043 0.405409 0.823393 O\n0.262435 0.496221 0.292592 O\n0.133025 0.165142 0.538514 O\n0.198747 0.069520 0.338826 O\n0.443215 0.734737 0.482987 O\n0.921202 0.857489 0.247109 O\n0.237565 0.503779 0.792592 O\n0.866975 0.665142 0.961486 O\n0.366975 0.834858 0.038514 O\n0.056785 0.265263 0.982987 O\n0.762435 0.003779 0.707408 O\n0.308935 0.012380 0.530148 O\n0.636695 0.969800 0.893386 O\n0.835529 0.276429 0.553941 O\n0.029957 0.905409 0.676607 O\n0.556785 0.234737 0.017013 O\n",
"nsites": 76,
"nelements": 4,
"elements": [
"Tl",
"Cd",
"S",
"O"
],
"chemical_system": "Cd-O-S-Tl",
"density": 5.189605943443681,
"density_atomic": 0.06441889945672968,
"volume": 1179.7779943609462,
"volume_molar": 9.348406773147506,
"formula_full": "Tl8 Cd8 S12 O48",
"formula_reduced": "Tl2Cd2(SO4)3",
"formula_anonymous": "A2B2C3D12",
"energy": -448.86614687,
"energy_per_atom": -5.9061335114473685,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -415.89014687,
"band_gap": 4.0658,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:27.225000Z",
"spacegroup": 19
},
{
"id": "mp-12271",
"created_at": "2022-09-04T14:46:25.580750Z",
"structure_string": "Mg4 Se4 O12\n1.0\n5.072248 0.000000 0.000000\n0.000000 5.989901 0.000000\n0.000000 0.000000 7.778579\nMg Se O\n4 4 12\ndirect\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.981917 0.021972 0.250000 Se\n0.481917 0.478028 0.750000 Se\n0.518083 0.521972 0.250000 Se\n0.018083 0.978028 0.750000 Se\n0.859339 0.183137 0.421317 O\n0.359339 0.316863 0.578683 O\n0.640661 0.683137 0.078683 O\n0.140661 0.816863 0.921317 O\n0.140661 0.816863 0.578683 O\n0.640661 0.683137 0.421317 O\n0.359339 0.316863 0.921317 O\n0.859339 0.183137 0.078683 O\n0.321416 0.071025 0.250000 O\n0.821416 0.428975 0.750000 O\n0.178584 0.571025 0.250000 O\n0.678584 0.928975 0.750000 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Mg",
"Se",
"O"
],
"chemical_system": "Mg-O-Se",
"density": 4.251302240539391,
"density_atomic": 0.08462712845781087,
"volume": 236.33083580250027,
"volume_molar": 7.116087795655521,
"formula_full": "Mg4 Se4 O12",
"formula_reduced": "MgSeO3",
"formula_anonymous": "ABC3",
"energy": -120.37577676,
"energy_per_atom": -6.018788838,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -112.13177676,
"band_gap": 3.9175,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:37.429000Z",
"spacegroup": 62
},
{
"id": "mp-675376",
"created_at": "2022-09-04T14:46:22.722107Z",
"structure_string": "Ho2 Ag2 Se4\n1.0\n6.586910 0.002414 4.662458\n3.097482 4.035869 9.604084\n-0.197143 0.000005 7.272403\nHo Ag Se\n2 2 4\ndirect\n-0.000582 0.994942 0.004089 Ho\n0.751405 0.493076 0.005397 Ho\n0.244962 0.502137 0.997421 Ag\n0.499640 0.005523 0.997394 Ag\n0.988233 0.493975 0.532057 Se\n0.513701 0.502299 0.469597 Se\n0.236215 0.995875 0.530864 Se\n0.760595 0.997815 0.473861 Se\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Ho",
"Ag",
"Se"
],
"chemical_system": "Ag-Ho-Se",
"density": 7.2619284629123255,
"density_atomic": 0.04061339680292496,
"volume": 196.9793376018192,
"volume_molar": 14.827966223121452,
"formula_full": "Ho2 Ag2 Se4",
"formula_reduced": "HoAgSe2",
"formula_anonymous": "ABC2",
"energy": -40.0083982,
"energy_per_atom": -5.001049775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.1203982,
"band_gap": 0.6869000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:35.022000Z",
"spacegroup": 8
},
{
"id": "mp-570539",
"created_at": "2022-09-04T14:46:19.771554Z",
"structure_string": "Rb24 As56\n1.0\n13.397770 0.000000 0.000000\n0.000000 7.797220 0.000000\n0.000000 0.877785 27.559130\nRb As\n24 56\ndirect\n0.950611 0.104926 0.099541 Rb\n0.105037 0.185392 0.264188 Rb\n0.551885 0.187111 0.951759 Rb\n0.948115 0.187111 0.451759 Rb\n0.978604 0.290346 0.626739 Rb\n0.621438 0.586692 0.704834 Rb\n0.894963 0.814608 0.735812 Rb\n0.841309 0.390397 0.934169 Rb\n0.450611 0.895074 0.400459 Rb\n0.605037 0.814608 0.235812 Rb\n0.051885 0.812889 0.548241 Rb\n0.549389 0.104926 0.599541 Rb\n0.049389 0.895074 0.900459 Rb\n0.158691 0.609603 0.065831 Rb\n0.021396 0.709654 0.373261 Rb\n0.121438 0.413308 0.795166 Rb\n0.341309 0.609603 0.565831 Rb\n0.448115 0.812889 0.048241 Rb\n0.878562 0.586692 0.204834 Rb\n0.521396 0.290346 0.126739 Rb\n0.394963 0.185392 0.764188 Rb\n0.378562 0.413308 0.295166 Rb\n0.658691 0.390397 0.434169 Rb\n0.478604 0.709654 0.873261 Rb\n0.392925 0.810585 0.688277 As\n0.802402 0.983016 0.578986 As\n0.841151 0.721362 0.467837 As\n0.687565 0.260548 0.229416 As\n0.892925 0.189415 0.811723 As\n0.196265 0.306222 0.390674 As\n0.803735 0.693778 0.609326 As\n0.283335 0.544159 0.698226 As\n0.187565 0.739452 0.270584 As\n0.158265 0.452411 0.932568 As\n0.341151 0.278638 0.032163 As\n0.868068 0.059926 0.313753 As\n0.331721 0.919974 0.273481 As\n0.791017 0.977488 0.850590 As\n0.124778 0.634878 0.667771 As\n0.582894 0.765360 0.517147 As\n0.716665 0.455841 0.301774 As\n0.107075 0.810585 0.188277 As\n0.302402 0.016984 0.921014 As\n0.303735 0.306222 0.890674 As\n0.917106 0.765360 0.017147 As\n0.770333 0.943213 0.998522 As\n0.708983 0.977488 0.350590 As\n0.208983 0.022512 0.149410 As\n0.696265 0.693778 0.109326 As\n0.131932 0.940074 0.686247 As\n0.631932 0.059926 0.813753 As\n0.841735 0.547589 0.067432 As\n0.291017 0.022512 0.649410 As\n0.607075 0.189415 0.311723 As\n0.831721 0.080026 0.226519 As\n0.875222 0.365122 0.332229 As\n0.812435 0.260548 0.729416 As\n0.668279 0.080026 0.726519 As\n0.341735 0.452411 0.432568 As\n0.624778 0.365122 0.832229 As\n0.417106 0.234640 0.482853 As\n0.658265 0.547589 0.567432 As\n0.375222 0.634878 0.167771 As\n0.082894 0.234640 0.982853 As\n0.229667 0.056787 0.001478 As\n0.334958 0.483988 0.966769 As\n0.197598 0.016984 0.421014 As\n0.216665 0.544159 0.198226 As\n0.168279 0.919974 0.773481 As\n0.312435 0.739452 0.770584 As\n0.665042 0.516012 0.033231 As\n0.658849 0.721362 0.967837 As\n0.270333 0.056787 0.501478 As\n0.158849 0.278638 0.532163 As\n0.729667 0.943213 0.498522 As\n0.697598 0.983016 0.078986 As\n0.368068 0.940074 0.186247 As\n0.165042 0.483988 0.466769 As\n0.834958 0.516012 0.533231 As\n0.783335 0.455841 0.801774 As\n",
"nsites": 80,
"nelements": 2,
"elements": [
"Rb",
"As"
],
"chemical_system": "As-Rb",
"density": 3.6030596162681365,
"density_atomic": 0.02778767286936226,
"volume": 2878.9744422320905,
"volume_molar": 21.671986669455173,
"formula_full": "Rb24 As56",
"formula_reduced": "Rb3As7",
"formula_anonymous": "A3B7",
"energy": -313.35027233,
"energy_per_atom": -3.9168784041249998,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -313.35027233,
"band_gap": 1.5282,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:28.439000Z",
"spacegroup": 14
},
{
"id": "mp-1213057",
"created_at": "2022-09-04T14:46:27.461288Z",
"structure_string": "Dy4 Be4 Si2 O14\n1.0\n7.344271 0.000000 0.000000\n0.000000 7.344271 0.000000\n0.000000 0.000000 4.792255\nDy Be Si O\n4 4 2 14\ndirect\n0.158670 0.341330 0.510404 Dy\n0.841330 0.658670 0.510404 Dy\n0.658670 0.158670 0.489596 Dy\n0.341330 0.841330 0.489596 Dy\n0.636030 0.863970 0.959006 Be\n0.363970 0.136030 0.959006 Be\n0.136030 0.636030 0.040994 Be\n0.863970 0.363970 0.040994 Be\n0.000000 0.000000 0.000000 Si\n0.500000 0.500000 0.000000 Si\n0.000000 0.500000 0.184189 O\n0.500000 0.000000 0.815811 O\n0.640487 0.859513 0.291264 O\n0.359513 0.140487 0.291264 O\n0.140487 0.640487 0.708736 O\n0.859513 0.359513 0.708736 O\n0.080909 0.836622 0.199698 O\n0.919091 0.163378 0.199698 O\n0.163378 0.080909 0.800302 O\n0.419091 0.336622 0.800302 O\n0.836622 0.919091 0.800302 O\n0.580909 0.663378 0.800302 O\n0.336622 0.580909 0.199698 O\n0.663378 0.419091 0.199698 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Dy",
"Be",
"Si",
"O"
],
"chemical_system": "Be-Dy-O-Si",
"density": 6.207031018716502,
"density_atomic": 0.09284829542213248,
"volume": 258.48616704145826,
"volume_molar": 6.486000343485561,
"formula_full": "Dy4 Be4 Si2 O14",
"formula_reduced": "Dy2Be2SiO7",
"formula_anonymous": "AB2C2D7",
"energy": -199.56881662,
"energy_per_atom": -8.315367359166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -189.95081662,
"band_gap": 5.089600000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:36.954000Z",
"spacegroup": 113
},
{
"id": "mp-1183246",
"created_at": "2022-09-04T14:46:24.431797Z",
"structure_string": "Al6 H18\n1.0\n3.256824 -5.508082 0.000000\n3.256824 5.508082 0.000000\n0.000000 0.000000 6.534719\nAl H\n6 18\ndirect\n0.500000 0.000000 0.000000 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.500000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.500000 0.500000 Al\n0.206417 0.409089 0.061802 H\n0.590911 0.793583 0.061802 H\n0.783102 0.216898 0.066289 H\n0.553061 0.446939 0.250000 H\n0.008177 0.595084 0.250000 H\n0.404916 0.991823 0.250000 H\n0.783102 0.216898 0.433711 H\n0.206417 0.409089 0.438198 H\n0.590911 0.793583 0.438198 H\n0.409089 0.206417 0.561802 H\n0.793583 0.590911 0.561802 H\n0.216898 0.783102 0.566289 H\n0.595084 0.008177 0.750000 H\n0.991823 0.404916 0.750000 H\n0.446939 0.553061 0.750000 H\n0.216898 0.783102 0.933711 H\n0.409089 0.206417 0.938198 H\n0.793583 0.590911 0.938198 H\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Al",
"H"
],
"chemical_system": "Al-H",
"density": 1.2751097590853402,
"density_atomic": 0.1023669213047201,
"volume": 234.45073559024158,
"volume_molar": 5.882897212541568,
"formula_full": "Al6 H18",
"formula_reduced": "AlH3",
"formula_anonymous": "AB3",
"energy": -86.79352236999999,
"energy_per_atom": -3.6163967654166664,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.57152237,
"band_gap": 3.0448,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:31.051000Z",
"spacegroup": 63
},
{
"id": "mp-1078829",
"created_at": "2022-09-04T14:46:24.906034Z",
"structure_string": "Gd4 Cl6\n1.0\n1.959249 7.638185 0.000000\n-1.959249 7.638185 0.000000\n0.000000 4.647789 9.048041\nGd Cl\n4 6\ndirect\n0.450766 0.450766 0.347185 Gd\n0.723696 0.723696 0.757419 Gd\n0.999124 0.999124 0.996997 Gd\n0.178809 0.178809 0.105267 Gd\n0.539759 0.539759 0.783046 Cl\n0.635281 0.635281 0.319185 Cl\n0.927874 0.927874 0.563910 Cl\n0.245326 0.245326 0.537519 Cl\n0.361470 0.361470 0.166705 Cl\n0.819092 0.819092 0.935433 Cl\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Gd",
"Cl"
],
"chemical_system": "Cl-Gd",
"density": 5.161207857621242,
"density_atomic": 0.03692628673849705,
"volume": 270.80979116090276,
"volume_molar": 16.308546815571603,
"formula_full": "Gd4 Cl6",
"formula_reduced": "Gd2Cl3",
"formula_anonymous": "A2B3",
"energy": -89.52192481,
"energy_per_atom": -8.952192481,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.83792481,
"band_gap": 0.1814,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:39.859000Z",
"spacegroup": 12
},
{
"id": "mp-1519024",
"created_at": "2022-09-04T14:46:26.154770Z",
"structure_string": "Na1 Ca1 Hf1 Bi1 O6\n1.0\n0.000000 -4.138642 -4.138642\n4.138642 -0.000000 -4.138642\n4.138642 -4.138642 -0.000000\nNa Ca Hf Bi O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Ca\n0.500000 0.500000 0.500000 Hf\n0.000000 -0.000000 -0.000000 Bi\n0.747552 0.252448 0.252448 O\n0.252448 0.747552 0.747552 O\n0.747552 0.252448 0.747552 O\n0.252448 0.747552 0.252448 O\n0.747552 0.747552 0.252448 O\n0.252448 0.252448 0.747552 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Na",
"Ca",
"Hf",
"Bi",
"O"
],
"chemical_system": "Bi-Ca-Hf-Na-O",
"density": 6.401225940896343,
"density_atomic": 0.07053366032590985,
"volume": 141.77628034322498,
"volume_molar": 8.53796716656122,
"formula_full": "Na1 Ca1 Hf1 Bi1 O6",
"formula_reduced": "NaCaHfBiO6",
"formula_anonymous": "ABCDE6",
"energy": -72.35902696,
"energy_per_atom": -7.235902695999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.23702696,
"band_gap": 1.4638,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:36.203000Z",
"spacegroup": 216
}
]
}