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=elements&page=10267",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=elements&page=10265",
"results": [
{
"id": "mp-1209204",
"created_at": "2022-09-04T14:42:40.578798Z",
"structure_string": "Rb2 Zr12 C2 I28\n1.0\n7.415947 -8.078316 0.000000\n7.415947 8.078316 0.000000\n0.000000 0.000000 13.141104\nRb Zr C I\n2 12 2 28\ndirect\n0.500000 0.500000 0.000000 Rb\n0.000000 0.000000 0.500000 Rb\n0.372316 0.372316 0.405697 Zr\n0.627684 0.627684 0.594303 Zr\n0.127684 0.127684 0.905697 Zr\n0.872316 0.872316 0.094303 Zr\n0.959139 0.165545 0.105948 Zr\n0.040861 0.834455 0.894052 Zr\n0.540861 0.334455 0.605948 Zr\n0.665545 0.459139 0.394052 Zr\n0.459139 0.665545 0.394052 Zr\n0.334455 0.540861 0.605948 Zr\n0.834455 0.040861 0.894052 Zr\n0.165545 0.959139 0.105948 Zr\n0.000000 0.000000 0.000000 C\n0.500000 0.500000 0.500000 C\n0.113653 0.361159 0.006182 I\n0.886347 0.638841 0.993818 I\n0.386347 0.138841 0.506182 I\n0.861159 0.613653 0.493818 I\n0.613653 0.861159 0.493818 I\n0.138841 0.386347 0.506182 I\n0.638841 0.886347 0.993818 I\n0.361159 0.113653 0.006182 I\n0.751116 0.248884 0.000000 I\n0.248884 0.751116 0.000000 I\n0.748884 0.251116 0.500000 I\n0.251116 0.748884 0.500000 I\n0.898375 0.398375 0.250000 I\n0.101625 0.601625 0.750000 I\n0.601625 0.101625 0.750000 I\n0.398375 0.898375 0.250000 I\n0.153144 0.153144 0.259188 I\n0.846856 0.846856 0.740812 I\n0.346856 0.346856 0.759188 I\n0.653144 0.653144 0.240812 I\n0.289131 0.535451 0.252979 I\n0.710869 0.464549 0.747021 I\n0.210869 0.964549 0.752979 I\n0.035451 0.789131 0.247021 I\n0.789131 0.035451 0.247021 I\n0.964549 0.210869 0.752979 I\n0.464549 0.710869 0.747021 I\n0.535451 0.289131 0.252979 I\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Rb",
"Zr",
"C",
"I"
],
"chemical_system": "C-I-Rb-Zr",
"density": 5.107537779920662,
"density_atomic": 0.027944952363004025,
"volume": 1574.5240653282005,
"volume_molar": 21.550012616849678,
"formula_full": "Rb2 Zr12 C2 I28",
"formula_reduced": "RbZr6CI14",
"formula_anonymous": "ABC6D14",
"energy": -221.39391043,
"energy_per_atom": -5.0316797825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -210.78191043,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.9884426,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.497000Z",
"spacegroup": 64
},
{
"id": "mp-558514",
"created_at": "2022-09-04T14:41:26.755325Z",
"structure_string": "Rb2 Zr2 Cd2 F14\n1.0\n3.470091 -5.660090 0.000000\n3.470091 5.660090 0.000000\n0.000000 0.000000 8.670496\nRb Zr Cd F\n2 2 2 14\ndirect\n0.500000 0.500000 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.806820 0.193180 0.250000 Zr\n0.193180 0.806820 0.750000 Zr\n0.808638 0.191362 0.750000 Cd\n0.191362 0.808638 0.250000 Cd\n0.796381 0.203619 0.013933 F\n0.152562 0.436804 0.250000 F\n0.563196 0.847438 0.250000 F\n0.525325 0.828643 0.750000 F\n0.171357 0.474675 0.750000 F\n0.796381 0.203619 0.486067 F\n0.436804 0.152562 0.750000 F\n0.828643 0.525325 0.250000 F\n0.474675 0.171357 0.250000 F\n0.989545 0.010455 0.250000 F\n0.203619 0.796381 0.513933 F\n0.203619 0.796381 0.986067 F\n0.010455 0.989545 0.750000 F\n0.847438 0.563196 0.750000 F\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Rb",
"Zr",
"Cd",
"F"
],
"chemical_system": "Cd-F-Rb-Zr",
"density": 4.115737680403081,
"density_atomic": 0.058720785573186024,
"volume": 340.5948984635639,
"volume_molar": 10.255552103427446,
"formula_full": "Rb2 Zr2 Cd2 F14",
"formula_reduced": "RbZrCdF7",
"formula_anonymous": "ABCD7",
"energy": -116.23400936,
"energy_per_atom": -5.811700468,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -109.76600936,
"band_gap": 5.1067,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002945,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:20.361000Z",
"spacegroup": 63
},
{
"id": "mp-1179676",
"created_at": "2022-09-04T14:42:59.295394Z",
"structure_string": "Rb1 Zr1 Cu3 Se4\n1.0\n6.348923 0.000000 0.000000\n0.000000 6.348923 0.000000\n0.000000 0.000000 6.348923\nRb Zr Cu Se\n1 1 3 4\ndirect\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Zr\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.227433 0.227433 0.227433 Se\n0.772567 0.772567 0.227433 Se\n0.227433 0.772567 0.772567 Se\n0.772567 0.227433 0.772567 Se\n",
"nsites": 9,
"nelements": 4,
"elements": [
"Rb",
"Zr",
"Cu",
"Se"
],
"chemical_system": "Cu-Rb-Se-Zr",
"density": 4.432794286502498,
"density_atomic": 0.03516756748673653,
"volume": 255.91761509789822,
"volume_molar": 17.12413223425605,
"formula_full": "Rb1 Zr1 Cu3 Se4",
"formula_reduced": "RbZrCu3Se4",
"formula_anonymous": "ABC3D4",
"energy": -43.06930942,
"energy_per_atom": -4.785478824444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.18130942,
"band_gap": 1.5439999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000349,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:13.058000Z",
"spacegroup": 215
},
{
"id": "mp-560365",
"created_at": "2022-09-04T14:47:26.225701Z",
"structure_string": "Rb2 Zr1 I6 O18\n1.0\n5.223483 -5.936277 0.000000\n5.223483 5.936277 0.000000\n-1.522854 0.000000 7.759193\nRb Zr I O\n2 1 6 18\ndirect\n0.832022 0.832022 0.832022 Rb\n0.167978 0.167978 0.167978 Rb\n0.500000 0.500000 0.500000 Zr\n0.295536 0.881399 0.665426 I\n0.118601 0.334574 0.704464 I\n0.881399 0.665426 0.295536 I\n0.665426 0.295536 0.881399 I\n0.704464 0.118601 0.334574 I\n0.334574 0.704464 0.118601 I\n0.278585 0.392839 0.898269 O\n0.392839 0.898269 0.278585 O\n0.101731 0.721415 0.607161 O\n0.100812 0.689979 0.082628 O\n0.278202 0.345376 0.546930 O\n0.689979 0.082628 0.100812 O\n0.898269 0.278585 0.392839 O\n0.310021 0.917372 0.899188 O\n0.721798 0.654624 0.453070 O\n0.345376 0.546930 0.278202 O\n0.721415 0.607161 0.101731 O\n0.654624 0.453070 0.721798 O\n0.607161 0.101731 0.721415 O\n0.082628 0.100812 0.689979 O\n0.917372 0.899188 0.310021 O\n0.546930 0.278202 0.345376 O\n0.899188 0.310021 0.917372 O\n0.453070 0.721798 0.654624 O\n",
"nsites": 27,
"nelements": 4,
"elements": [
"Rb",
"Zr",
"I",
"O"
],
"chemical_system": "I-O-Rb-Zr",
"density": 4.526072840690917,
"density_atomic": 0.05611033614241571,
"volume": 481.1947647483399,
"volume_molar": 10.732676319591071,
"formula_full": "Rb2 Zr1 I6 O18",
"formula_reduced": "Rb2Zr(IO3)6",
"formula_anonymous": "AB2C6D18",
"energy": -145.69206089000002,
"energy_per_atom": -5.396002255185186,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -133.32606089,
"band_gap": 3.3213,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011941,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:14.150000Z",
"spacegroup": 148
},
{
"id": "mp-1209503",
"created_at": "2022-09-04T14:41:24.960673Z",
"structure_string": "Rb8 Zr6 Mn1 Br20\n1.0\n0.000000 8.544849 8.544849\n8.544849 0.000000 8.544849\n8.544849 8.544849 0.000000\nRb Zr Mn Br\n8 6 1 20\ndirect\n0.359618 0.359618 0.359618 Rb\n0.640382 0.640382 0.640382 Rb\n0.359618 0.359618 0.921147 Rb\n0.359618 0.921147 0.359618 Rb\n0.640382 0.640382 0.078853 Rb\n0.640382 0.078853 0.640382 Rb\n0.921147 0.359618 0.359618 Rb\n0.078853 0.640382 0.640382 Rb\n0.857294 0.142706 0.142706 Zr\n0.142706 0.857294 0.857294 Zr\n0.142706 0.857294 0.142706 Zr\n0.857294 0.142706 0.857294 Zr\n0.142706 0.142706 0.857294 Zr\n0.857294 0.857294 0.142706 Zr\n0.000000 0.000000 0.000000 Mn\n0.323442 0.000000 0.000000 Br\n0.676558 0.000000 0.000000 Br\n0.000000 0.323442 0.676558 Br\n0.000000 0.676558 0.323442 Br\n0.000000 0.323442 0.000000 Br\n0.676558 0.000000 0.323442 Br\n0.000000 0.676558 0.000000 Br\n0.323442 0.000000 0.676558 Br\n0.000000 0.000000 0.323442 Br\n0.000000 0.000000 0.676558 Br\n0.676558 0.323442 0.000000 Br\n0.323442 0.676558 0.000000 Br\n0.685185 0.314815 0.314815 Br\n0.314815 0.685185 0.685185 Br\n0.314815 0.685185 0.314815 Br\n0.685185 0.314815 0.685185 Br\n0.314815 0.314815 0.685185 Br\n0.685185 0.685185 0.314815 Br\n0.250000 0.250000 0.250000 Br\n0.750000 0.750000 0.750000 Br\n",
"nsites": 35,
"nelements": 4,
"elements": [
"Rb",
"Zr",
"Mn",
"Br"
],
"chemical_system": "Br-Mn-Rb-Zr",
"density": 3.838105499324383,
"density_atomic": 0.02804948366503135,
"volume": 1247.79480499435,
"volume_molar": 21.469702729350647,
"formula_full": "Rb8 Zr6 Mn1 Br20",
"formula_reduced": "Rb8Zr6MnBr20",
"formula_anonymous": "AB6C8D20",
"energy": -164.67635758,
"energy_per_atom": -4.705038788,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -153.99635758,
"band_gap": 0.1599000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0009119,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:20.933000Z",
"spacegroup": 225
},
{
"id": "mp-1209676",
"created_at": "2022-09-04T14:46:25.632086Z",
"structure_string": "Rb2 Zr12 Mn2 Cl28\n1.0\n6.616875 -7.349949 0.000000\n6.616875 7.349949 0.000000\n0.000000 0.000000 12.069047\nRb Zr Mn Cl\n2 12 2 28\ndirect\n0.500000 0.500000 0.000000 Rb\n0.000000 0.000000 0.500000 Rb\n0.348877 0.348877 0.389839 Zr\n0.651123 0.651123 0.610161 Zr\n0.151123 0.151123 0.889839 Zr\n0.848877 0.848877 0.110161 Zr\n0.951978 0.190913 0.118405 Zr\n0.048022 0.809087 0.881595 Zr\n0.548022 0.309087 0.618405 Zr\n0.690913 0.451978 0.381595 Zr\n0.451978 0.690913 0.381595 Zr\n0.309087 0.548022 0.618405 Zr\n0.809087 0.048022 0.881595 Zr\n0.190913 0.951978 0.118405 Zr\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.116577 0.363595 0.006621 Cl\n0.883423 0.636405 0.993379 Cl\n0.383423 0.136405 0.506621 Cl\n0.863595 0.616577 0.493379 Cl\n0.616577 0.863595 0.493379 Cl\n0.136405 0.383423 0.506621 Cl\n0.636405 0.883423 0.993379 Cl\n0.363595 0.116577 0.006621 Cl\n0.750160 0.249840 0.000000 Cl\n0.249840 0.750160 0.000000 Cl\n0.749840 0.250160 0.500000 Cl\n0.250160 0.749840 0.500000 Cl\n0.899672 0.399672 0.250000 Cl\n0.100328 0.600328 0.750000 Cl\n0.600328 0.100328 0.750000 Cl\n0.399672 0.899672 0.250000 Cl\n0.156196 0.156196 0.258324 Cl\n0.843804 0.843804 0.741676 Cl\n0.343804 0.343804 0.758324 Cl\n0.656196 0.656196 0.241676 Cl\n0.289554 0.535418 0.253446 Cl\n0.710446 0.464582 0.746554 Cl\n0.210446 0.964582 0.753446 Cl\n0.035418 0.789554 0.246554 Cl\n0.789554 0.035418 0.246554 Cl\n0.964582 0.210446 0.753446 Cl\n0.464582 0.710446 0.746554 Cl\n0.535418 0.289554 0.253446 Cl\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Rb",
"Zr",
"Mn",
"Cl"
],
"chemical_system": "Cl-Mn-Rb-Zr",
"density": 3.349841456671618,
"density_atomic": 0.03748111019378652,
"volume": 1173.92467225515,
"volume_molar": 16.067135495357682,
"formula_full": "Rb2 Zr12 Mn2 Cl28",
"formula_reduced": "RbZr6MnCl14",
"formula_anonymous": "ABC6D14",
"energy": -264.97393446,
"energy_per_atom": -6.022134874090909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -247.78193446,
"band_gap": 1.2076000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002989,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:40.488000Z",
"spacegroup": 64
},
{
"id": "mp-555669",
"created_at": "2022-09-04T14:43:21.861343Z",
"structure_string": "Rb2 Zr2 Mn2 F14\n1.0\n3.386834 -5.599115 0.000000\n3.386834 5.599115 0.000000\n0.000000 0.000000 8.424063\nRb Zr Mn F\n2 2 2 14\ndirect\n0.500000 0.500000 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.807239 0.192761 0.250000 Zr\n0.192761 0.807239 0.750000 Zr\n0.188782 0.811218 0.250000 Mn\n0.811218 0.188782 0.750000 Mn\n0.841153 0.553996 0.750000 F\n0.158847 0.446004 0.250000 F\n0.163738 0.466659 0.750000 F\n0.799781 0.200219 0.494276 F\n0.446004 0.158847 0.750000 F\n0.799781 0.200219 0.005724 F\n0.200219 0.799781 0.994276 F\n0.836262 0.533341 0.250000 F\n0.553996 0.841153 0.250000 F\n0.992807 0.007193 0.250000 F\n0.007193 0.992807 0.750000 F\n0.200219 0.799781 0.505724 F\n0.533341 0.836262 0.750000 F\n0.466659 0.163738 0.250000 F\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Rb",
"Zr",
"Mn",
"F"
],
"chemical_system": "F-Mn-Rb-Zr",
"density": 3.790121150778813,
"density_atomic": 0.06259866846118287,
"volume": 319.49561375098426,
"volume_molar": 9.620237791055095,
"formula_full": "Rb2 Zr2 Mn2 F14",
"formula_reduced": "RbZrMnF7",
"formula_anonymous": "ABCD7",
"energy": -135.58206171999998,
"energy_per_atom": -6.779103085999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -125.77806171999998,
"band_gap": 2.3454,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0006086,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:16.168000Z",
"spacegroup": 63
},
{
"id": "mp-1209472",
"created_at": "2022-09-04T14:45:22.500144Z",
"structure_string": "Rb4 Zr2 Mo6 O24\n1.0\n3.601107 9.817011 0.000000\n-3.601107 9.817011 0.000000\n0.000000 2.952457 10.511794\nRb Zr Mo O\n4 2 6 24\ndirect\n0.898862 0.933615 0.634010 Rb\n0.933615 0.898862 0.134010 Rb\n0.215201 0.274884 0.997989 Rb\n0.274884 0.215201 0.497989 Rb\n0.581264 0.579974 0.561106 Zr\n0.579974 0.581264 0.061106 Zr\n0.804335 0.618906 0.744291 Mo\n0.618906 0.804335 0.244291 Mo\n0.354249 0.539800 0.384060 Mo\n0.539800 0.354249 0.884060 Mo\n0.967010 0.198994 0.309118 Mo\n0.198994 0.967010 0.809118 Mo\n0.606387 0.878242 0.718761 O\n0.878242 0.606387 0.218761 O\n0.790655 0.522704 0.633578 O\n0.522704 0.790655 0.133578 O\n0.132001 0.184295 0.782188 O\n0.184295 0.132001 0.282188 O\n0.774024 0.551254 0.914826 O\n0.551254 0.774024 0.414826 O\n0.349256 0.829605 0.667714 O\n0.829605 0.349256 0.167714 O\n0.021642 0.552696 0.708100 O\n0.552696 0.021642 0.208100 O\n0.983741 0.031493 0.832390 O\n0.031493 0.983741 0.332390 O\n0.280865 0.537219 0.918118 O\n0.537219 0.280865 0.418118 O\n0.127688 0.624928 0.405110 O\n0.624928 0.127688 0.905110 O\n0.814335 0.335040 0.452685 O\n0.335040 0.814335 0.952685 O\n0.596827 0.403943 0.716509 O\n0.403943 0.596827 0.216509 O\n0.633592 0.368073 0.997447 O\n0.368073 0.633592 0.497447 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Rb",
"Zr",
"Mo",
"O"
],
"chemical_system": "Mo-O-Rb-Zr",
"density": 3.3154669517371524,
"density_atomic": 0.04843734836457592,
"volume": 743.2281331553684,
"volume_molar": 12.432845651815697,
"formula_full": "Rb4 Zr2 Mo6 O24",
"formula_reduced": "Rb2Zr(MoO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -290.69012823,
"energy_per_atom": -8.074725784166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -254.99012823,
"band_gap": 3.5691,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0030275,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:04.836000Z",
"spacegroup": 9
},
{
"id": "mp-1197988",
"created_at": "2022-09-04T14:39:37.914329Z",
"structure_string": "Rb8 Zr1 Mo6 O24\n1.0\n9.634656 5.096384 0.000000\n-9.634656 5.096384 0.000000\n0.000000 2.469848 7.688741\nRb Zr Mo O\n8 1 6 24\ndirect\n0.208033 0.208033 0.349869 Rb\n0.791967 0.791967 0.650131 Rb\n0.663511 0.336489 0.500000 Rb\n0.336489 0.663511 0.500000 Rb\n0.863433 0.517446 0.894300 Rb\n0.517446 0.863433 0.894300 Rb\n0.136567 0.482554 0.105700 Rb\n0.482554 0.136567 0.105700 Rb\n0.000000 0.000000 0.000000 Zr\n0.943521 0.258127 0.708339 Mo\n0.258127 0.943521 0.708339 Mo\n0.056479 0.741873 0.291661 Mo\n0.741873 0.056479 0.291661 Mo\n0.388581 0.388581 0.793774 Mo\n0.611419 0.611419 0.206226 Mo\n0.935965 0.086604 0.805367 O\n0.086604 0.935965 0.805367 O\n0.064035 0.913396 0.194633 O\n0.913396 0.064035 0.194633 O\n0.760417 0.222224 0.772026 O\n0.222224 0.760417 0.772026 O\n0.239583 0.777776 0.227974 O\n0.777776 0.239583 0.227974 O\n0.068094 0.412158 0.791007 O\n0.412158 0.068094 0.791007 O\n0.931906 0.587842 0.208993 O\n0.587842 0.931906 0.208993 O\n0.018126 0.319033 0.477149 O\n0.319033 0.018126 0.477149 O\n0.981874 0.680967 0.522851 O\n0.680967 0.981874 0.522851 O\n0.415609 0.564384 0.804838 O\n0.564384 0.415609 0.804838 O\n0.584391 0.435616 0.195162 O\n0.435616 0.584391 0.195162 O\n0.217389 0.217389 0.969875 O\n0.782611 0.782611 0.030125 O\n0.350147 0.350147 0.594752 O\n0.649853 0.649853 0.405248 O\n",
"nsites": 39,
"nelements": 4,
"elements": [
"Rb",
"Zr",
"Mo",
"O"
],
"chemical_system": "Mo-O-Rb-Zr",
"density": 3.8147216364193555,
"density_atomic": 0.051651272221034016,
"volume": 755.0636861974133,
"volume_molar": 11.659230259090494,
"formula_full": "Rb8 Zr1 Mo6 O24",
"formula_reduced": "Rb8Zr(MoO4)6",
"formula_anonymous": "AB6C8D24",
"energy": -289.71568079,
"energy_per_atom": -7.42860719974359,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -254.01568079,
"band_gap": 3.8611,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0048147,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.082000Z",
"spacegroup": 12
},
{
"id": "mp-1200966",
"created_at": "2022-09-04T14:47:12.826715Z",
"structure_string": "Rb4 Zr4 N12 O44\n1.0\n6.060129 0.000000 0.000000\n0.000000 9.947535 0.000000\n0.000000 0.000000 17.188511\nRb Zr N O\n4 4 12 44\ndirect\n0.750000 0.500000 0.829727 Rb\n0.250000 0.000000 0.670273 Rb\n0.250000 0.500000 0.170273 Rb\n0.750000 0.000000 0.329727 Rb\n0.250000 0.500000 0.559204 Zr\n0.750000 0.000000 0.940796 Zr\n0.750000 0.500000 0.440796 Zr\n0.250000 0.000000 0.059204 Zr\n0.415904 0.661122 0.676801 N\n0.915904 0.838878 0.823199 N\n0.584096 0.161122 0.823199 N\n0.084096 0.338878 0.676801 N\n0.584096 0.338878 0.323199 N\n0.084096 0.161122 0.176801 N\n0.415904 0.838878 0.176801 N\n0.915904 0.661122 0.323199 N\n0.250000 0.000000 0.423007 N\n0.750000 0.500000 0.076993 N\n0.750000 0.000000 0.576993 N\n0.250000 0.500000 0.923007 N\n0.512752 0.394516 0.507304 O\n0.012752 0.105484 0.992696 O\n0.487248 0.894516 0.992696 O\n0.987248 0.605484 0.507304 O\n0.487248 0.605484 0.492696 O\n0.987248 0.894516 0.007304 O\n0.512752 0.105484 0.007304 O\n0.012752 0.394516 0.492696 O\n0.265026 0.700762 0.628559 O\n0.765026 0.799238 0.871441 O\n0.734974 0.200762 0.871441 O\n0.234974 0.299238 0.628559 O\n0.734974 0.299238 0.371441 O\n0.234974 0.200762 0.128559 O\n0.265026 0.799238 0.128559 O\n0.765026 0.700762 0.371441 O\n0.480181 0.538377 0.667141 O\n0.980181 0.961623 0.832859 O\n0.519819 0.038377 0.832859 O\n0.019819 0.461623 0.667141 O\n0.519819 0.461623 0.332859 O\n0.019819 0.038377 0.167141 O\n0.480181 0.961623 0.167141 O\n0.980181 0.538377 0.332859 O\n0.491129 0.734089 0.727587 O\n0.991129 0.765911 0.772413 O\n0.508871 0.234089 0.772413 O\n0.008871 0.265911 0.727587 O\n0.508871 0.265911 0.272413 O\n0.008871 0.234089 0.227587 O\n0.491129 0.765911 0.227587 O\n0.991129 0.734089 0.272413 O\n0.250000 0.000000 0.349098 O\n0.750000 0.500000 0.150902 O\n0.750000 0.000000 0.650902 O\n0.250000 0.500000 0.849098 O\n0.345758 0.092868 0.458963 O\n0.845758 0.407132 0.041037 O\n0.654242 0.592868 0.041037 O\n0.154242 0.907132 0.458963 O\n0.654242 0.907132 0.541037 O\n0.154242 0.592868 0.958963 O\n0.345758 0.407132 0.958963 O\n0.845758 0.092868 0.541037 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Rb",
"Zr",
"N",
"O"
],
"chemical_system": "N-O-Rb-Zr",
"density": 2.5301510282119293,
"density_atomic": 0.0617652740562299,
"volume": 1036.1809443561385,
"volume_molar": 9.75004296834749,
"formula_full": "Rb4 Zr4 N12 O44",
"formula_reduced": "RbZrN3O11",
"formula_anonymous": "ABC3D11",
"energy": -446.73968363,
"energy_per_atom": -6.98030755671875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -416.51168363,
"band_gap": 0.0130000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9998619,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:57.501000Z",
"spacegroup": 60
},
{
"id": "mp-17085",
"created_at": "2022-09-04T14:39:44.034746Z",
"structure_string": "Rb4 Zr6 O2 F24\n1.0\n10.381158 -3.930957 0.000000\n10.381158 3.930957 0.000000\n8.892651 0.000000 6.643916\nRb Zr O F\n4 6 2 24\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Rb\n0.138057 0.138057 0.138057 Rb\n0.861943 0.861943 0.861943 Rb\n0.575808 0.575808 0.029089 Zr\n0.029089 0.575808 0.575808 Zr\n0.575808 0.029089 0.575808 Zr\n0.424192 0.970911 0.424192 Zr\n0.970911 0.424192 0.424192 Zr\n0.424192 0.424192 0.970911 Zr\n0.286627 0.286627 0.286627 O\n0.713373 0.713373 0.713373 O\n0.370846 0.706846 0.706846 F\n0.706846 0.370846 0.706846 F\n0.706846 0.706846 0.370846 F\n0.629154 0.293154 0.293154 F\n0.293154 0.629154 0.293154 F\n0.293154 0.293154 0.629154 F\n0.089594 0.597729 0.089594 F\n0.089594 0.089594 0.597729 F\n0.000000 0.352146 0.647854 F\n0.352146 0.647854 0.000000 F\n0.647854 0.000000 0.352146 F\n0.000000 0.647854 0.352146 F\n0.647854 0.352146 0.000000 F\n0.352146 0.000000 0.647854 F\n0.083619 0.648119 0.648119 F\n0.648119 0.648119 0.083619 F\n0.648119 0.083619 0.648119 F\n0.351881 0.916381 0.351881 F\n0.916381 0.351881 0.351881 F\n0.351881 0.351881 0.916381 F\n0.910406 0.402271 0.910406 F\n0.402271 0.910406 0.910406 F\n0.910406 0.910406 0.402271 F\n0.597729 0.089594 0.089594 F\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Rb",
"Zr",
"O",
"F"
],
"chemical_system": "F-O-Rb-Zr",
"density": 4.217355569778689,
"density_atomic": 0.06639024601297314,
"volume": 542.2483295658423,
"volume_molar": 9.070821576445478,
"formula_full": "Rb4 Zr6 O2 F24",
"formula_reduced": "Rb2Zr3OF12",
"formula_anonymous": "AB2C3D12",
"energy": -249.92478934,
"energy_per_atom": -6.942355259444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -237.46278934,
"band_gap": 5.3336,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0035729,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:31.213000Z",
"spacegroup": 166
},
{
"id": "mp-561527",
"created_at": "2022-09-04T14:41:09.779068Z",
"structure_string": "Rb6 Zr4 P10 S36\n1.0\n5.052223 4.788739 0.000000\n-5.052223 4.788739 0.000000\n0.000000 3.187124 33.979855\nRb Zr P S\n6 4 10 36\ndirect\n0.722139 0.543054 0.865104 Rb\n0.543054 0.722139 0.365104 Rb\n0.086049 0.324505 0.253659 Rb\n0.324505 0.086049 0.753659 Rb\n0.204390 0.015696 0.569339 Rb\n0.015696 0.204390 0.069339 Rb\n0.877980 0.460713 0.463214 Zr\n0.460713 0.877980 0.963214 Zr\n0.629562 0.487195 0.654544 Zr\n0.487195 0.629562 0.154544 Zr\n0.823644 0.256487 0.378371 P\n0.926069 0.996515 0.944573 P\n0.723892 0.443038 0.558428 P\n0.256487 0.823644 0.878371 P\n0.366529 0.818642 0.239329 P\n0.173682 0.583597 0.673676 P\n0.583597 0.173682 0.173676 P\n0.818642 0.366529 0.739329 P\n0.443038 0.723892 0.058428 P\n0.996515 0.926069 0.444573 P\n0.207017 0.804107 0.191200 S\n0.614770 0.560688 0.729362 S\n0.786461 0.396686 0.168805 S\n0.689837 0.958622 0.142313 S\n0.603073 0.667914 0.585442 S\n0.192203 0.721901 0.449893 S\n0.715575 0.244380 0.326361 S\n0.804107 0.207017 0.691200 S\n0.560688 0.614770 0.229362 S\n0.721901 0.192203 0.949893 S\n0.155406 0.081114 0.975199 S\n0.222762 0.814006 0.291145 S\n0.484917 0.006214 0.888640 S\n0.958622 0.689837 0.642313 S\n0.331858 0.277734 0.155188 S\n0.277734 0.331858 0.655188 S\n0.396686 0.786461 0.668805 S\n0.627795 0.254069 0.425753 S\n0.576794 0.357573 0.511820 S\n0.093799 0.534351 0.735151 S\n0.814006 0.222762 0.791145 S\n0.713339 0.229604 0.603248 S\n0.081114 0.155406 0.475199 S\n0.510724 0.998749 0.034489 S\n0.990344 0.002472 0.382864 S\n0.254069 0.627795 0.925753 S\n0.731825 0.798417 0.463121 S\n0.006214 0.484917 0.388640 S\n0.002472 0.990344 0.882864 S\n0.534351 0.093799 0.235151 S\n0.357573 0.576794 0.011820 S\n0.798417 0.731825 0.963121 S\n0.229604 0.713339 0.103248 S\n0.244380 0.715575 0.826361 S\n0.998749 0.510724 0.534489 S\n0.667914 0.603073 0.085442 S\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Rb",
"Zr",
"P",
"S"
],
"chemical_system": "P-Rb-S-Zr",
"density": 2.3650486128551216,
"density_atomic": 0.03405907359681407,
"volume": 1644.2020902541021,
"volume_molar": 17.68145790249362,
"formula_full": "Rb6 Zr4 P10 S36",
"formula_reduced": "Rb3Zr2P5S18",
"formula_anonymous": "A2B3C5D18",
"energy": -305.08676806,
"energy_per_atom": -5.447978001071428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -286.97876806,
"band_gap": 1.8916,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0792687,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:10.338000Z",
"spacegroup": 9
}
]
}