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=formula_reduced&page=10176",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formula_reduced&page=10174",
"results": [
{
"id": "mp-1522175",
"created_at": "2022-09-04T14:44:46.659057Z",
"structure_string": "Sr1 Hf1 In1 Sb1 O6\n1.0\n0.000000 -4.100713 -4.100713\n4.100713 0.000000 -4.100713\n4.100713 -4.100713 0.000000\nSr Hf In Sb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.000000 0.000000 0.000000 Hf\n0.750000 0.750000 0.750000 In\n0.500000 0.500000 0.500000 Sb\n0.745495 0.254505 0.254505 O\n0.254505 0.745495 0.745495 O\n0.745495 0.254505 0.745495 O\n0.254505 0.745495 0.254505 O\n0.745495 0.745495 0.254505 O\n0.254505 0.254505 0.745495 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Sr",
"Hf",
"In",
"Sb",
"O"
],
"chemical_system": "Hf-In-O-Sb-Sr",
"density": 7.208400673207411,
"density_atomic": 0.07250899392657527,
"volume": 137.9139256866023,
"volume_molar": 8.305370732488988,
"formula_full": "Sr1 Hf1 In1 Sb1 O6",
"formula_reduced": "SrHfInSbO6",
"formula_anonymous": "ABCDE6",
"energy": -74.72939146,
"energy_per_atom": -7.472939146,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.60739146,
"band_gap": 0.867,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:43.229000Z",
"spacegroup": 216
},
{
"id": "mp-1026536",
"created_at": "2022-09-04T14:42:01.201059Z",
"structure_string": "Sr1 Hf1 Mg14\n1.0\n6.589672 0.000000 0.000000\n-3.294836 5.706822 -0.000000\n0.000000 0.000000 10.349093\nSr Hf Mg\n1 1 14\ndirect\n0.166667 0.333333 0.125000 Sr\n0.166667 0.333333 0.625000 Hf\n0.176496 0.838247 0.125000 Mg\n0.167156 0.833577 0.625000 Mg\n0.661753 0.323504 0.125000 Mg\n0.666423 0.332844 0.625000 Mg\n0.661753 0.838247 0.125000 Mg\n0.666423 0.833577 0.625000 Mg\n0.335795 0.164205 0.386339 Mg\n0.335795 0.164205 0.863661 Mg\n0.335795 0.671592 0.386339 Mg\n0.335795 0.671592 0.863661 Mg\n0.828408 0.164205 0.386339 Mg\n0.828408 0.164205 0.863661 Mg\n0.833333 0.666667 0.372759 Mg\n0.833333 0.666667 0.877241 Mg\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Sr",
"Hf",
"Mg"
],
"chemical_system": "Hf-Mg-Sr",
"density": 2.58722114207773,
"density_atomic": 0.041111144563407434,
"volume": 389.1888725044503,
"volume_molar": 14.648438577796833,
"formula_full": "Sr1 Hf1 Mg14",
"formula_reduced": "SrHfMg14",
"formula_anonymous": "ABC14",
"energy": -32.5516729,
"energy_per_atom": -2.03447955625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.5516729,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1131758,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.500000Z",
"spacegroup": 187
},
{
"id": "mp-1026552",
"created_at": "2022-09-04T14:39:17.547156Z",
"structure_string": "Sr1 Hf1 Mg14\n1.0\n6.547706 -0.027478 0.000000\n-3.297649 5.711696 0.000000\n0.000000 0.000000 10.446136\nSr Hf Mg\n1 1 14\ndirect\n0.164328 0.332163 0.125000 Sr\n0.189281 0.844640 0.125000 Hf\n0.167329 0.333664 0.625000 Mg\n0.164269 0.832134 0.625000 Mg\n0.665201 0.332554 0.125000 Mg\n0.667206 0.336968 0.625000 Mg\n0.665201 0.832646 0.125000 Mg\n0.667206 0.830236 0.625000 Mg\n0.333730 0.157001 0.382936 Mg\n0.333730 0.157001 0.867064 Mg\n0.333730 0.676731 0.382936 Mg\n0.333730 0.676731 0.867064 Mg\n0.820105 0.160053 0.386217 Mg\n0.820105 0.160053 0.863783 Mg\n0.837424 0.668713 0.369034 Mg\n0.837424 0.668713 0.880966 Mg\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Sr",
"Hf",
"Mg"
],
"chemical_system": "Hf-Mg-Sr",
"density": 2.583673100415672,
"density_atomic": 0.041054765906278524,
"volume": 389.72332801812695,
"volume_molar": 14.668554617380076,
"formula_full": "Sr1 Hf1 Mg14",
"formula_reduced": "SrHfMg14",
"formula_anonymous": "ABC14",
"energy": -32.49432833,
"energy_per_atom": -2.030895520625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.49432833,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.9e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.751000Z",
"spacegroup": 38
},
{
"id": "mp-1034382",
"created_at": "2022-09-04T14:45:08.684871Z",
"structure_string": "Sr1 Hf1 Mg14 O16\n1.0\n8.779008 0.000000 0.000000\n0.000000 8.815400 0.000000\n0.000000 0.000000 4.451308\nSr Hf Mg O\n1 1 14 16\ndirect\n0.000000 -0.000000 0.000000 Sr\n0.000000 0.500000 0.000000 Hf\n0.500000 -0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.250426 0.500000 Mg\n0.000000 0.749574 0.500000 Mg\n0.500000 0.250281 0.500000 Mg\n0.500000 0.749719 0.500000 Mg\n0.261648 -0.000000 0.500000 Mg\n0.257817 0.500000 0.500000 Mg\n0.738352 -0.000000 0.500000 Mg\n0.742183 0.500000 0.500000 Mg\n0.263016 0.249425 -0.000000 Mg\n0.263016 0.750575 -0.000000 Mg\n0.736984 0.249425 0.000000 Mg\n0.736984 0.750575 0.000000 Mg\n0.272051 -0.000000 -0.000000 O\n0.255633 0.500000 0.000000 O\n0.727949 -0.000000 0.000000 O\n0.744367 0.500000 -0.000000 O\n0.250079 0.249178 0.500000 O\n0.250079 0.750822 0.500000 O\n0.749921 0.249178 0.500000 O\n0.749921 0.750822 0.500000 O\n0.000000 -0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.265669 0.000000 O\n0.000000 0.734331 -0.000000 O\n0.500000 0.255092 0.000000 O\n0.500000 0.744908 -0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Sr",
"Hf",
"Mg",
"O"
],
"chemical_system": "Hf-Mg-O-Sr",
"density": 4.1568832325195,
"density_atomic": 0.0928912623448754,
"volume": 344.4888054292371,
"volume_molar": 6.483000239184744,
"formula_full": "Sr1 Hf1 Mg14 O16",
"formula_reduced": "SrHfMg14O16",
"formula_anonymous": "ABC14D16",
"energy": -204.81143132,
"energy_per_atom": -6.40035722875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -193.81943132,
"band_gap": 0.0995000000000008,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.008155,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:50.994000Z",
"spacegroup": 47
},
{
"id": "mp-1034376",
"created_at": "2022-09-04T14:40:22.896791Z",
"structure_string": "Sr1 Hf1 Mg14 O16\n1.0\n8.772313 0.000000 0.000000\n0.000000 8.772313 0.000000\n0.000000 0.000000 4.451881\nSr Hf Mg O\n1 1 14 16\ndirect\n-0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.000000 Hf\n-0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n-0.000000 0.258457 0.500000 Mg\n-0.000000 0.741543 0.500000 Mg\n0.500000 0.244511 0.500000 Mg\n0.500000 0.755489 0.500000 Mg\n0.258457 0.000000 0.500000 Mg\n0.244511 0.500000 0.500000 Mg\n0.741543 0.000000 0.500000 Mg\n0.755489 0.500000 0.500000 Mg\n0.249624 0.249624 0.000000 Mg\n0.249624 0.750376 -0.000000 Mg\n0.750376 0.249624 0.000000 Mg\n0.750376 0.750376 -0.000000 Mg\n0.271487 0.000000 0.000000 O\n0.250422 0.500000 0.000000 O\n0.728513 0.000000 0.000000 O\n0.749578 0.500000 0.000000 O\n0.249727 0.249727 0.500000 O\n0.249727 0.750273 0.500000 O\n0.750273 0.249727 0.500000 O\n0.750273 0.750273 0.500000 O\n-0.000000 0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n-0.000000 0.271487 -0.000000 O\n-0.000000 0.728513 0.000000 O\n0.500000 0.250422 0.000000 O\n0.500000 0.749578 -0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Sr",
"Hf",
"Mg",
"O"
],
"chemical_system": "Hf-Mg-O-Sr",
"density": 4.179950642907014,
"density_atomic": 0.09340673529661973,
"volume": 342.587714883533,
"volume_molar": 6.447223255235571,
"formula_full": "Sr1 Hf1 Mg14 O16",
"formula_reduced": "SrHfMg14O16",
"formula_anonymous": "ABC14D16",
"energy": -204.81467061,
"energy_per_atom": -6.4004584565625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -193.82267061,
"band_gap": 3.967699999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.1668576,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.665000Z",
"spacegroup": 123
},
{
"id": "mp-1098545",
"created_at": "2022-09-04T14:42:03.147144Z",
"structure_string": "Sr1 Hf1 Mg30 O32\n1.0\n8.681003 0.000000 0.000000\n0.000000 8.681003 0.000000\n0.000000 0.000000 8.669238\nSr Hf Mg O\n1 1 30 32\ndirect\n0.000000 0.000000 0.000000 Sr\n0.000000 0.000000 0.500000 Hf\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.262475 0.000000 0.250149 Mg\n0.262475 0.000000 0.749851 Mg\n0.737525 0.000000 0.250149 Mg\n0.737525 0.000000 0.749851 Mg\n0.252183 0.500000 0.250219 Mg\n0.252183 0.500000 0.749781 Mg\n0.747817 0.500000 0.250219 Mg\n0.747817 0.500000 0.749781 Mg\n0.000000 0.262475 0.250149 Mg\n0.000000 0.262475 0.749851 Mg\n0.500000 0.252183 0.250219 Mg\n0.500000 0.252183 0.749781 Mg\n0.000000 0.737525 0.250149 Mg\n0.000000 0.737525 0.749851 Mg\n0.500000 0.747817 0.250219 Mg\n0.500000 0.747817 0.749781 Mg\n0.256468 0.256468 0.000000 Mg\n0.253623 0.253623 0.500000 Mg\n0.743532 0.256468 0.000000 Mg\n0.746377 0.253623 0.500000 Mg\n0.256468 0.743532 0.000000 Mg\n0.253623 0.746377 0.500000 Mg\n0.743532 0.743532 0.000000 Mg\n0.746377 0.746377 0.500000 Mg\n0.000000 0.270382 0.000000 O\n0.000000 0.258536 0.500000 O\n0.500000 0.253877 0.000000 O\n0.500000 0.251606 0.500000 O\n0.000000 0.729618 0.000000 O\n0.000000 0.741464 0.500000 O\n0.500000 0.746123 0.000000 O\n0.500000 0.748394 0.500000 O\n0.249322 0.249322 0.249093 O\n0.249322 0.249322 0.750907 O\n0.750678 0.249322 0.249093 O\n0.750678 0.249322 0.750907 O\n0.249322 0.750678 0.249093 O\n0.249322 0.750678 0.750907 O\n0.750678 0.750678 0.249093 O\n0.750678 0.750678 0.750907 O\n0.000000 0.000000 0.266909 O\n0.000000 0.000000 0.733091 O\n0.500000 0.000000 0.253426 O\n0.500000 0.000000 0.746574 O\n0.000000 0.500000 0.253426 O\n0.000000 0.500000 0.746574 O\n0.500000 0.500000 0.250751 O\n0.500000 0.500000 0.749249 O\n0.270382 0.000000 0.000000 O\n0.258536 0.000000 0.500000 O\n0.729618 0.000000 0.000000 O\n0.741464 0.000000 0.500000 O\n0.253877 0.500000 0.000000 O\n0.251606 0.500000 0.500000 O\n0.746123 0.500000 0.000000 O\n0.748394 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Sr",
"Hf",
"Mg",
"O"
],
"chemical_system": "Hf-Mg-O-Sr",
"density": 3.830989842991574,
"density_atomic": 0.09796235916160792,
"volume": 653.3121552781266,
"volume_molar": 6.147402748912274,
"formula_full": "Sr1 Hf1 Mg30 O32",
"formula_reduced": "SrHfMg30O32",
"formula_anonymous": "ABC30D32",
"energy": -407.34586425,
"energy_per_atom": -6.36477912890625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -385.36186425,
"band_gap": 0.2995000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.945603,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:33.998000Z",
"spacegroup": 123
},
{
"id": "mp-1038674",
"created_at": "2022-09-04T14:45:41.928268Z",
"structure_string": "Sr1 Hf1 Mg30 O32\n1.0\n8.687001 0.000000 0.000000\n0.000000 8.687001 0.000000\n0.000000 0.000000 8.644591\nSr Hf Mg O\n1 1 30 32\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.000000 Hf\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.251672 0.251672 0.000000 Mg\n0.748328 0.251672 0.000000 Mg\n0.251672 0.748328 0.000000 Mg\n0.748328 0.748328 0.000000 Mg\n0.249385 0.249385 0.500000 Mg\n0.750615 0.249385 0.500000 Mg\n0.249385 0.750615 0.500000 Mg\n0.750615 0.750615 0.500000 Mg\n0.253912 0.000000 0.255374 Mg\n0.746088 0.000000 0.255374 Mg\n0.243475 0.500000 0.254500 Mg\n0.756525 0.500000 0.254500 Mg\n0.253912 0.000000 0.744626 Mg\n0.746088 0.000000 0.744626 Mg\n0.243475 0.500000 0.745500 Mg\n0.756525 0.500000 0.745500 Mg\n0.000000 0.253912 0.255374 Mg\n0.500000 0.243475 0.254500 Mg\n0.000000 0.746088 0.255374 Mg\n0.500000 0.756525 0.254500 Mg\n0.000000 0.253912 0.744626 Mg\n0.500000 0.243475 0.745500 Mg\n0.000000 0.746088 0.744626 Mg\n0.500000 0.756525 0.745500 Mg\n0.000000 0.000000 0.270304 O\n0.500000 0.000000 0.254281 O\n0.000000 0.500000 0.254281 O\n0.500000 0.500000 0.245277 O\n0.000000 0.000000 0.729696 O\n0.500000 0.000000 0.745719 O\n0.000000 0.500000 0.745719 O\n0.500000 0.500000 0.754723 O\n0.250448 0.250448 0.249617 O\n0.749552 0.250448 0.249617 O\n0.250448 0.749552 0.249617 O\n0.749552 0.749552 0.249617 O\n0.250448 0.250448 0.750383 O\n0.749552 0.250448 0.750383 O\n0.250448 0.749552 0.750383 O\n0.749552 0.749552 0.750383 O\n0.269700 0.000000 0.000000 O\n0.730300 0.000000 0.000000 O\n0.246697 0.500000 0.000000 O\n0.753303 0.500000 0.000000 O\n0.254346 0.000000 0.500000 O\n0.745654 0.000000 0.500000 O\n0.252347 0.500000 0.500000 O\n0.747653 0.500000 0.500000 O\n0.000000 0.269700 0.000000 O\n0.500000 0.246697 0.000000 O\n0.000000 0.730300 0.000000 O\n0.500000 0.753303 0.000000 O\n0.000000 0.254346 0.500000 O\n0.500000 0.252347 0.500000 O\n0.000000 0.745654 0.500000 O\n0.500000 0.747653 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Sr",
"Hf",
"Mg",
"O"
],
"chemical_system": "Hf-Mg-O-Sr",
"density": 3.836609039618035,
"density_atomic": 0.09810604781145595,
"volume": 652.3552974328118,
"volume_molar": 6.138399104175092,
"formula_full": "Sr1 Hf1 Mg30 O32",
"formula_reduced": "SrHfMg30O32",
"formula_anonymous": "ABC30D32",
"energy": -407.20341318,
"energy_per_atom": -6.3625533309375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -385.21941318,
"band_gap": 0.2663000000000011,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9278216,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:12.835000Z",
"spacegroup": 123
},
{
"id": "mp-1100159",
"created_at": "2022-09-04T14:39:16.796810Z",
"structure_string": "Sr1 Hf1 Mg6\n1.0\n3.325847 -5.766906 0.000000\n3.325847 5.766906 0.000000\n0.000000 0.000000 5.338137\nSr Hf Mg\n1 1 6\ndirect\n0.665345 0.334655 0.500000 Sr\n0.844038 0.155962 0.000000 Hf\n0.151770 0.323788 0.500000 Mg\n0.676212 0.848230 0.500000 Mg\n0.166206 0.833794 0.500000 Mg\n0.324003 0.162714 0.000000 Mg\n0.837286 0.675997 0.000000 Mg\n0.335141 0.664859 0.000000 Mg\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Sr",
"Hf",
"Mg"
],
"chemical_system": "Hf-Mg-Sr",
"density": 3.3405518123257263,
"density_atomic": 0.03906835604573623,
"volume": 204.76930205700552,
"volume_molar": 15.414369503928059,
"formula_full": "Sr1 Hf1 Mg6",
"formula_reduced": "SrHfMg6",
"formula_anonymous": "ABC6",
"energy": -19.64487248,
"energy_per_atom": -2.45560906,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.64487248,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0087977,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.194000Z",
"spacegroup": 38
},
{
"id": "mp-1016401",
"created_at": "2022-09-04T14:41:31.069402Z",
"structure_string": "Sr2 Hf2 Mg12\n1.0\n4.750044 0.000000 0.000000\n0.000000 8.967600 0.000000\n0.000000 0.000000 9.562448\nSr Hf Mg\n2 2 12\ndirect\n0.000000 0.000000 0.127890 Sr\n0.000000 0.500000 0.627890 Sr\n0.000000 0.000000 0.624491 Hf\n0.000000 0.500000 0.124491 Hf\n0.000000 0.250856 0.377984 Mg\n0.000000 0.749144 0.377984 Mg\n0.500000 0.227525 0.622234 Mg\n0.500000 0.772475 0.622234 Mg\n0.500000 0.000000 0.392400 Mg\n0.500000 0.000000 0.854779 Mg\n0.000000 0.750856 0.877984 Mg\n0.000000 0.249144 0.877984 Mg\n0.500000 0.727525 0.122234 Mg\n0.500000 0.272475 0.122234 Mg\n0.500000 0.500000 0.892400 Mg\n0.500000 0.500000 0.354779 Mg\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Sr",
"Hf",
"Mg"
],
"chemical_system": "Hf-Mg-Sr",
"density": 3.3586914632865272,
"density_atomic": 0.039280502535925986,
"volume": 407.3267643499821,
"volume_molar": 15.331119438943388,
"formula_full": "Sr2 Hf2 Mg12",
"formula_reduced": "SrHfMg6",
"formula_anonymous": "ABC6",
"energy": -40.61918152,
"energy_per_atom": -2.538698845,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.61918152,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0038092,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:20.836000Z",
"spacegroup": 38
},
{
"id": "mp-1098297",
"created_at": "2022-09-04T14:48:01.917088Z",
"structure_string": "Sr1 Hf1 Mg6\n1.0\n4.534994 -4.779042 0.000000\n4.534994 4.779042 0.000000\n0.000000 0.000000 4.713654\nSr Hf Mg\n1 1 6\ndirect\n0.500000 0.500000 0.000000 Sr\n0.000000 0.000000 0.000000 Hf\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.772597 0.772597 0.500000 Mg\n0.227403 0.227403 0.500000 Mg\n0.766324 0.233676 0.500000 Mg\n0.233676 0.766324 0.500000 Mg\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Sr",
"Hf",
"Mg"
],
"chemical_system": "Hf-Mg-Sr",
"density": 3.347941045903589,
"density_atomic": 0.03915477446536974,
"volume": 204.31735616496945,
"volume_molar": 15.380348481706248,
"formula_full": "Sr1 Hf1 Mg6",
"formula_reduced": "SrHfMg6",
"formula_anonymous": "ABC6",
"energy": -20.32946266,
"energy_per_atom": -2.5411828325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.32946266,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0093979,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:24.696000Z",
"spacegroup": 65
},
{
"id": "mp-1033367",
"created_at": "2022-09-04T14:39:26.596858Z",
"structure_string": "Sr1 Hf1 Mg6 O8\n1.0\n8.967055 -0.000000 0.000000\n0.000000 4.514691 0.000000\n0.000000 0.000000 4.514691\nSr Hf Mg O\n1 1 6 8\ndirect\n0.000000 -0.000000 -0.000000 Sr\n0.000000 0.500000 0.500000 Hf\n0.500000 -0.000000 -0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.268076 -0.000000 0.500000 Mg\n0.731924 0.000000 0.500000 Mg\n0.268076 0.500000 -0.000000 Mg\n0.731924 0.500000 0.000000 Mg\n0.275304 0.000000 -0.000000 O\n0.724696 -0.000000 0.000000 O\n0.256182 0.500000 0.500000 O\n0.743818 0.500000 0.500000 O\n0.000000 -0.000000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Sr",
"Hf",
"Mg",
"O"
],
"chemical_system": "Hf-Mg-O-Sr",
"density": 4.905517653821356,
"density_atomic": 0.08754152075193065,
"volume": 182.77041411400353,
"volume_molar": 6.879182253487625,
"formula_full": "Sr1 Hf1 Mg6 O8",
"formula_reduced": "SrHfMg6O8",
"formula_anonymous": "ABC6D8",
"energy": -104.57014181,
"energy_per_atom": -6.535633863125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.07414181,
"band_gap": 4.4659,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.98e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.799000Z",
"spacegroup": 123
},
{
"id": "mp-1033438",
"created_at": "2022-09-04T14:39:38.942689Z",
"structure_string": "Sr1 Hf1 Mg6 O8\n1.0\n9.001249 0.000000 0.000000\n0.000000 4.564844 0.000000\n0.000000 0.000000 4.564844\nSr Hf Mg O\n1 1 6 8\ndirect\n-0.000000 0.000000 0.000000 Sr\n0.500000 0.000000 0.000000 Hf\n-0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.250084 0.000000 0.500000 Mg\n0.749916 -0.000000 0.500000 Mg\n0.250084 0.500000 -0.000000 Mg\n0.749916 0.500000 0.000000 Mg\n0.268498 -0.000000 0.000000 O\n0.731502 0.000000 -0.000000 O\n0.248865 0.500000 0.500000 O\n0.751135 0.500000 0.500000 O\n-0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n-0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Sr",
"Hf",
"Mg",
"O"
],
"chemical_system": "Hf-Mg-O-Sr",
"density": 4.780090094875337,
"density_atomic": 0.0853032005522707,
"volume": 187.56623311215367,
"volume_molar": 7.059689110152264,
"formula_full": "Sr1 Hf1 Mg6 O8",
"formula_reduced": "SrHfMg6O8",
"formula_anonymous": "ABC6D8",
"energy": -103.9082676,
"energy_per_atom": -6.494266725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -98.4122676,
"band_gap": 3.9225,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.2767853,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.425000Z",
"spacegroup": 123
}
]
}