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=density_atomic&page=11574",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=density_atomic&page=11572",
"results": [
{
"id": "mp-1037357",
"created_at": "2022-09-04T14:48:16.271969Z",
"structure_string": "Mg30 Fe1 Cu1 O32\n1.0\n8.534529 0.000000 0.000000\n0.000000 8.534529 0.000000\n0.000000 0.000000 8.524841\nMg Fe Cu O\n30 1 1 32\ndirect\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\n0.254675 0.254675 0.000000 Mg\n0.745325 0.254675 0.000000 Mg\n0.254675 0.745325 0.000000 Mg\n0.745325 0.745325 0.000000 Mg\n0.250951 0.250951 0.500000 Mg\n0.749049 0.250951 0.500000 Mg\n0.250951 0.749049 0.500000 Mg\n0.749049 0.749049 0.500000 Mg\n0.252564 0.000000 0.251318 Mg\n0.747436 0.000000 0.251318 Mg\n0.252765 0.500000 0.248162 Mg\n0.747235 0.500000 0.248162 Mg\n0.252564 0.000000 0.748682 Mg\n0.747436 0.000000 0.748682 Mg\n0.252765 0.500000 0.751838 Mg\n0.747235 0.500000 0.751838 Mg\n0.000000 0.252564 0.251318 Mg\n0.500000 0.252765 0.248162 Mg\n0.000000 0.747436 0.251318 Mg\n0.500000 0.747235 0.248162 Mg\n0.000000 0.252564 0.748682 Mg\n0.500000 0.252765 0.751838 Mg\n0.000000 0.747436 0.748682 Mg\n0.500000 0.747235 0.751838 Mg\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.245784 O\n0.500000 0.000000 0.250592 O\n0.000000 0.500000 0.250592 O\n0.500000 0.500000 0.261712 O\n0.000000 0.000000 0.754216 O\n0.500000 0.000000 0.749408 O\n0.000000 0.500000 0.749408 O\n0.500000 0.500000 0.738288 O\n0.249104 0.249104 0.249349 O\n0.750896 0.249104 0.249349 O\n0.249104 0.750896 0.249349 O\n0.750896 0.750896 0.249349 O\n0.249104 0.249104 0.750651 O\n0.750896 0.249104 0.750651 O\n0.249104 0.750896 0.750651 O\n0.750896 0.750896 0.750651 O\n0.243362 0.000000 0.000000 O\n0.756638 0.000000 0.000000 O\n0.236527 0.500000 0.000000 O\n0.763473 0.500000 0.000000 O\n0.248070 0.000000 0.500000 O\n0.751930 0.000000 0.500000 O\n0.247791 0.500000 0.500000 O\n0.752209 0.500000 0.500000 O\n0.000000 0.243362 0.000000 O\n0.500000 0.236527 0.000000 O\n0.000000 0.756638 0.000000 O\n0.500000 0.763473 0.000000 O\n0.000000 0.248070 0.500000 O\n0.500000 0.247791 0.500000 O\n0.000000 0.751930 0.500000 O\n0.500000 0.752209 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mg",
"Fe",
"Cu",
"O"
],
"chemical_system": "Cu-Fe-Mg-O",
"density": 3.638389569673152,
"density_atomic": 0.10307054430844158,
"volume": 620.9339480004894,
"volume_molar": 5.842736933627294,
"formula_full": "Mg30 Fe1 Cu1 O32",
"formula_reduced": "Mg30FeCuO32",
"formula_anonymous": "ABC30D32",
"energy": -405.83951477,
"energy_per_atom": -6.34124241828125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -381.59951477,
"band_gap": 0.0129999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0000015,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:59.206000Z",
"spacegroup": 123
},
{
"id": "mp-1039876",
"created_at": "2022-09-04T14:40:36.281663Z",
"structure_string": "Mg30 Si1 B1 O32\n1.0\n8.489891 0.000000 0.000000\n0.000000 8.489891 0.000000\n0.000000 0.000000 8.614613\nMg Si B O\n30 1 1 32\ndirect\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.246007 0.257589 Mg\n0.000000 0.246007 0.742411 Mg\n0.000000 0.753993 0.257589 Mg\n0.000000 0.753993 0.742411 Mg\n0.500000 0.249243 0.251781 Mg\n0.500000 0.249243 0.748219 Mg\n0.500000 0.750757 0.251781 Mg\n0.500000 0.750757 0.748219 Mg\n0.246007 0.000000 0.257589 Mg\n0.246007 0.000000 0.742411 Mg\n0.249243 0.500000 0.251781 Mg\n0.249243 0.500000 0.748219 Mg\n0.753993 0.000000 0.257589 Mg\n0.753993 0.000000 0.742411 Mg\n0.750757 0.500000 0.251781 Mg\n0.750757 0.500000 0.748219 Mg\n0.250077 0.250077 0.000000 Mg\n0.247235 0.247235 0.500000 Mg\n0.250077 0.749923 0.000000 Mg\n0.247235 0.752765 0.500000 Mg\n0.749923 0.250077 0.000000 Mg\n0.752765 0.247235 0.500000 Mg\n0.749923 0.749923 0.000000 Mg\n0.752765 0.752765 0.500000 Mg\n0.000000 0.000000 0.000000 Si\n0.000000 0.000000 0.500000 B\n0.231366 0.000000 0.000000 O\n0.267487 0.000000 0.500000 O\n0.247720 0.500000 0.000000 O\n0.252243 0.500000 0.500000 O\n0.768634 0.000000 0.000000 O\n0.732513 0.000000 0.500000 O\n0.752280 0.500000 0.000000 O\n0.747757 0.500000 0.500000 O\n0.248597 0.248597 0.249465 O\n0.248597 0.248597 0.750535 O\n0.248597 0.751403 0.249465 O\n0.248597 0.751403 0.750535 O\n0.751403 0.248597 0.249465 O\n0.751403 0.248597 0.750535 O\n0.751403 0.751403 0.249465 O\n0.751403 0.751403 0.750535 O\n0.000000 0.000000 0.195943 O\n0.000000 0.000000 0.804057 O\n0.000000 0.500000 0.242801 O\n0.000000 0.500000 0.757199 O\n0.500000 0.000000 0.242801 O\n0.500000 0.000000 0.757199 O\n0.500000 0.500000 0.247359 O\n0.500000 0.500000 0.752641 O\n0.000000 0.231366 0.000000 O\n0.000000 0.267487 0.500000 O\n0.000000 0.768634 0.000000 O\n0.000000 0.732513 0.500000 O\n0.500000 0.247720 0.000000 O\n0.500000 0.252243 0.500000 O\n0.500000 0.752280 0.000000 O\n0.500000 0.747757 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mg",
"Si",
"B",
"O"
],
"chemical_system": "B-Mg-O-Si",
"density": 3.4231689062629145,
"density_atomic": 0.1030718267006689,
"volume": 620.9262225056176,
"volume_molar": 5.842664239849858,
"formula_full": "Mg30 Si1 B1 O32",
"formula_reduced": "Mg30SiBO32",
"formula_anonymous": "ABC30D32",
"energy": -403.27680842,
"energy_per_atom": -6.3012001315625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -381.29280842,
"band_gap": 0.7318000000000007,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0048969,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.693000Z",
"spacegroup": 123
},
{
"id": "mp-1203841",
"created_at": "2022-09-04T14:47:27.998775Z",
"structure_string": "Li4 V4 P4 H16 O28\n1.0\n4.529812 -4.560688 0.000000\n4.529812 4.560688 0.000000\n0.000000 0.000000 13.149343\nLi V P H O\n4 4 4 16 28\ndirect\n0.379288 0.620712 0.928603 Li\n0.620712 0.379288 0.071397 Li\n0.120712 0.879288 0.428603 Li\n0.879288 0.120712 0.571397 Li\n0.122983 0.877017 0.788335 V\n0.877017 0.122983 0.211665 V\n0.377017 0.622983 0.288335 V\n0.622983 0.377017 0.711665 V\n0.627459 0.872541 0.750000 P\n0.872541 0.627459 0.250000 P\n0.372541 0.127459 0.250000 P\n0.127459 0.372541 0.750000 P\n0.707952 0.743197 0.059589 H\n0.743197 0.707952 0.940411 H\n0.243197 0.207952 0.559589 H\n0.207952 0.243197 0.440411 H\n0.292048 0.256803 0.940411 H\n0.256803 0.292048 0.059589 H\n0.756803 0.792048 0.440411 H\n0.792048 0.756803 0.559589 H\n0.237620 0.930514 0.032237 H\n0.930514 0.237620 0.967763 H\n0.430514 0.737620 0.532237 H\n0.737620 0.430514 0.467763 H\n0.762380 0.069486 0.967763 H\n0.069486 0.762380 0.032237 H\n0.569486 0.262380 0.467763 H\n0.262380 0.569486 0.532237 H\n0.815280 0.867176 0.825597 O\n0.867176 0.815280 0.174403 O\n0.367176 0.315280 0.325597 O\n0.315280 0.367176 0.674403 O\n0.184720 0.132824 0.174403 O\n0.132824 0.184720 0.825597 O\n0.632824 0.684720 0.674403 O\n0.684720 0.632824 0.325597 O\n0.108334 0.891666 0.665113 O\n0.891666 0.108334 0.334887 O\n0.391666 0.608334 0.165113 O\n0.608334 0.391666 0.834887 O\n0.431518 0.864795 0.818109 O\n0.864795 0.431518 0.181891 O\n0.364795 0.931518 0.318109 O\n0.931518 0.364795 0.681891 O\n0.568482 0.135205 0.181891 O\n0.135205 0.568482 0.818109 O\n0.635205 0.068482 0.681891 O\n0.068482 0.635205 0.318109 O\n0.661691 0.661691 0.000000 O\n0.161691 0.161691 0.500000 O\n0.338309 0.338309 0.000000 O\n0.838309 0.838309 0.500000 O\n0.171572 0.828428 0.987286 O\n0.828428 0.171572 0.012714 O\n0.328428 0.671572 0.487286 O\n0.671572 0.328428 0.512714 O\n",
"nsites": 56,
"nelements": 5,
"elements": [
"Li",
"V",
"P",
"H",
"O"
],
"chemical_system": "H-Li-O-P-V",
"density": 2.504794871102724,
"density_atomic": 0.10307264871058107,
"volume": 543.3061117624237,
"volume_molar": 5.842617644288584,
"formula_full": "Li4 V4 P4 H16 O28",
"formula_reduced": "LiVPH4O7",
"formula_anonymous": "ABCD4E7",
"energy": -372.46017228,
"energy_per_atom": -6.6510745049999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -346.42417228,
"band_gap": 2.56,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9994772,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:12.313000Z",
"spacegroup": 64
},
{
"id": "mp-756756",
"created_at": "2022-09-04T14:46:54.724741Z",
"structure_string": "Li4 Fe5 Co1 O12\n1.0\n2.450153 4.266830 0.046477\n-2.470021 4.265716 0.024438\n0.041535 0.077686 10.169115\nLi Fe Co O\n4 5 1 12\ndirect\n0.150878 0.495884 0.749928 Li\n0.344490 0.506193 0.248794 Li\n0.648323 0.500668 0.750280 Li\n0.848768 0.498813 0.247207 Li\n0.167083 0.667533 0.499489 Fe\n0.662719 0.676829 0.998784 Fe\n0.336103 0.328702 0.999382 Fe\n0.837263 0.327211 0.499443 Fe\n0.502420 0.999533 0.498772 Fe\n0.999109 0.003056 0.999058 Co\n0.001910 0.664193 0.099720 O\n0.335814 0.662998 0.898682 O\n0.154724 0.354664 0.392165 O\n0.511659 0.640552 0.392954 O\n0.492475 0.353396 0.606817 O\n0.169090 0.997386 0.596116 O\n0.847732 0.641456 0.605926 O\n0.662154 0.342643 0.100366 O\n0.329084 0.002395 0.095095 O\n0.996224 0.341165 0.898058 O\n0.669783 0.003960 0.902566 O\n0.837902 0.997545 0.401753 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Co",
"O"
],
"chemical_system": "Co-Fe-Li-O",
"density": 4.340504312637899,
"density_atomic": 0.10307319574387187,
"volume": 213.44055397940826,
"volume_molar": 5.84258663616534,
"formula_full": "Li4 Fe5 Co1 O12",
"formula_reduced": "Li4Fe5CoO12",
"formula_anonymous": "AB4C5D12",
"energy": -151.05709481,
"energy_per_atom": -6.866231582272727,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -129.89509481,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 25.0000446,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.837000Z",
"spacegroup": 12
},
{
"id": "mp-756534",
"created_at": "2022-09-04T14:47:22.535783Z",
"structure_string": "Li4 Mn5 Ni3 O16\n1.0\n2.874245 5.046803 0.000000\n-2.874245 5.046803 0.000000\n0.000000 0.308735 9.363480\nLi Mn Ni O\n4 5 3 16\ndirect\n0.663100 0.663100 0.103001 Li\n0.994148 0.994148 0.009037 Li\n0.001402 0.001402 0.503352 Li\n0.333128 0.333128 0.600779 Li\n0.339054 0.831703 0.786421 Mn\n0.671533 0.671533 0.512902 Mn\n0.831703 0.339054 0.786421 Mn\n0.172564 0.172564 0.284931 Mn\n0.337313 0.337313 0.016914 Mn\n0.829742 0.829742 0.788093 Ni\n0.168994 0.662017 0.288445 Ni\n0.662017 0.168994 0.288445 Ni\n0.341854 0.841024 0.402273 O\n0.519149 0.519149 0.662774 O\n0.657987 0.657987 0.894106 O\n0.005157 0.005157 0.692646 O\n0.003784 0.003784 0.198800 O\n0.841024 0.341854 0.402273 O\n0.508674 0.961277 0.653807 O\n0.961277 0.508674 0.653807 O\n0.162996 0.162996 0.897919 O\n0.837244 0.837244 0.406784 O\n0.035169 0.471935 0.152598 O\n0.471935 0.035169 0.152598 O\n0.330784 0.330784 0.389591 O\n0.174660 0.666950 0.904278 O\n0.476339 0.476339 0.154882 O\n0.666950 0.174660 0.904278 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Ni",
"O"
],
"chemical_system": "Li-Mn-Ni-O",
"density": 4.490018763582517,
"density_atomic": 0.1030743515745737,
"volume": 271.64856797320874,
"volume_molar": 5.842521119953896,
"formula_full": "Li4 Mn5 Ni3 O16",
"formula_reduced": "Li4Mn5Ni3O16",
"formula_anonymous": "A3B4C5D16",
"energy": -199.48466775,
"energy_per_atom": -7.124452419642857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -172.52966775,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.9608111,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:05.704000Z",
"spacegroup": 8
},
{
"id": "mp-1038287",
"created_at": "2022-09-04T14:43:12.537174Z",
"structure_string": "Mg30 Mn1 Co1 O32\n1.0\n8.523669 0.000000 0.000000\n0.000000 8.523669 0.000000\n0.000000 0.000000 8.546244\nMg Mn Co O\n30 1 1 32\ndirect\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.250668 0.250668 0.000000 Mg\n0.250668 0.749332 0.000000 Mg\n0.749332 0.250668 0.000000 Mg\n0.749332 0.749332 0.000000 Mg\n0.250186 0.250186 0.500000 Mg\n0.250186 0.749814 0.500000 Mg\n0.749814 0.250186 0.500000 Mg\n0.749814 0.749814 0.500000 Mg\n0.000000 0.251222 0.251061 Mg\n0.000000 0.748778 0.251061 Mg\n0.500000 0.250934 0.250112 Mg\n0.500000 0.749066 0.250112 Mg\n0.000000 0.251222 0.748939 Mg\n0.000000 0.748778 0.748939 Mg\n0.500000 0.250934 0.749888 Mg\n0.500000 0.749066 0.749888 Mg\n0.251222 0.000000 0.251061 Mg\n0.250934 0.500000 0.250112 Mg\n0.748778 0.000000 0.251061 Mg\n0.749066 0.500000 0.250112 Mg\n0.251222 0.000000 0.748939 Mg\n0.250934 0.500000 0.749888 Mg\n0.748778 0.000000 0.748939 Mg\n0.749066 0.500000 0.749888 Mg\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Co\n0.000000 0.000000 0.257047 O\n0.000000 0.500000 0.249874 O\n0.500000 0.000000 0.249874 O\n0.500000 0.500000 0.256069 O\n0.000000 0.000000 0.742953 O\n0.000000 0.500000 0.750126 O\n0.500000 0.000000 0.750126 O\n0.500000 0.500000 0.743931 O\n0.249829 0.249829 0.249260 O\n0.249829 0.750171 0.249260 O\n0.750171 0.249829 0.249260 O\n0.750171 0.750171 0.249260 O\n0.249829 0.249829 0.750740 O\n0.249829 0.750171 0.750740 O\n0.750171 0.249829 0.750740 O\n0.750171 0.750171 0.750740 O\n0.000000 0.256894 0.000000 O\n0.000000 0.743106 0.000000 O\n0.500000 0.250614 0.000000 O\n0.500000 0.749386 0.000000 O\n0.000000 0.250773 0.500000 O\n0.000000 0.749227 0.500000 O\n0.500000 0.249182 0.500000 O\n0.500000 0.750818 0.500000 O\n0.256894 0.000000 0.000000 O\n0.250614 0.500000 0.000000 O\n0.743106 0.000000 0.000000 O\n0.749386 0.500000 0.000000 O\n0.250773 0.000000 0.500000 O\n0.249182 0.500000 0.500000 O\n0.749227 0.000000 0.500000 O\n0.750818 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mg",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Mg-Mn-O",
"density": 3.6237698367614617,
"density_atomic": 0.10307457035024983,
"volume": 620.9096946271663,
"volume_molar": 5.842508719208455,
"formula_full": "Mg30 Mn1 Co1 O32",
"formula_reduced": "Mg30MnCoO32",
"formula_anonymous": "ABC30D32",
"energy": -411.01332929,
"energy_per_atom": -6.42208327015625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -385.72332929,
"band_gap": 0.9380999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9990749,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:03.685000Z",
"spacegroup": 123
},
{
"id": "mp-767955",
"created_at": "2022-09-04T14:43:20.257349Z",
"structure_string": "Li3 Fe2 Ni2 O8\n1.0\n5.842700 0.000000 0.000000\n-0.006784 5.866984 0.000000\n-2.914754 -2.892979 4.245310\nLi Fe Ni O\n3 2 2 8\ndirect\n0.000000 0.500000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.000000 Fe\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Ni\n0.500000 0.000000 0.500000 Ni\n0.710638 0.213162 0.451810 O\n0.263051 0.769246 0.988551 O\n0.259349 0.223351 0.478330 O\n0.728564 0.771666 0.993854 O\n0.271436 0.228334 0.006146 O\n0.740651 0.776649 0.521670 O\n0.736949 0.230754 0.011449 O\n0.289362 0.786838 0.548190 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Ni",
"O"
],
"chemical_system": "Fe-Li-Ni-O",
"density": 4.312035653658257,
"density_atomic": 0.10307500368135003,
"volume": 145.5250978828152,
"volume_molar": 5.842484157087274,
"formula_full": "Li3 Fe2 Ni2 O8",
"formula_reduced": "Li3Fe2(NiO4)2",
"formula_anonymous": "A2B2C3D8",
"energy": -97.41351425,
"energy_per_atom": -6.494234283333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.32351425,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.0007419,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.990000Z",
"spacegroup": 2
},
{
"id": "mp-1035756",
"created_at": "2022-09-04T14:48:08.106420Z",
"structure_string": "Mg14 Fe1 Co1 O16\n1.0\n8.550632 0.000000 0.000000\n0.000000 8.550632 0.000000\n0.000000 0.000000 4.246141\nMg Fe Co O\n14 1 1 16\ndirect\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.252288 0.500000 Mg\n0.000000 0.747712 0.500000 Mg\n0.500000 0.251762 0.500000 Mg\n0.500000 0.748238 0.500000 Mg\n0.252288 0.000000 0.500000 Mg\n0.251762 0.500000 0.500000 Mg\n0.747712 0.000000 0.500000 Mg\n0.748238 0.500000 0.500000 Mg\n0.253305 0.253305 0.000000 Mg\n0.253305 0.746695 0.000000 Mg\n0.746695 0.253305 0.000000 Mg\n0.746695 0.746695 0.000000 Mg\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Co\n0.248604 0.000000 0.000000 O\n0.241694 0.500000 0.000000 O\n0.751396 0.000000 0.000000 O\n0.758306 0.500000 0.000000 O\n0.249505 0.249505 0.500000 O\n0.249505 0.750495 0.500000 O\n0.750495 0.249505 0.500000 O\n0.750495 0.750495 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 0.248604 0.000000 O\n0.000000 0.751396 0.000000 O\n0.500000 0.241694 0.000000 O\n0.500000 0.758306 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Mg",
"Fe",
"Co",
"O"
],
"chemical_system": "Co-Fe-Mg-O",
"density": 3.803219833088675,
"density_atomic": 0.10307637462182452,
"volume": 310.4494130435258,
"volume_molar": 5.842406450648414,
"formula_full": "Mg14 Fe1 Co1 O16",
"formula_reduced": "Mg14FeCoO16",
"formula_anonymous": "ABC14D16",
"energy": -206.53242749,
"energy_per_atom": -6.4541383590625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -191.64642749,
"band_gap": 1.3279999999999994,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.0000007,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:31.861000Z",
"spacegroup": 123
},
{
"id": "mp-1289276",
"created_at": "2022-09-04T14:39:12.543268Z",
"structure_string": "Li6 Ni4 Sn2 O12\n1.0\n0.003776 -3.160509 5.166268\n-3.482895 -5.780820 0.019768\n6.053089 -2.907687 -0.010324\nLi Ni Sn O\n6 4 2 12\ndirect\n0.749596 0.833513 0.333633 Li\n0.249603 0.833488 0.333573 Li\n0.755833 0.498892 0.980584 Li\n0.238575 0.527874 0.984014 Li\n0.743882 0.168110 0.686369 Li\n0.261259 0.138998 0.682744 Li\n0.507628 0.984511 0.991686 Ni\n0.992540 0.681989 0.674875 Ni\n0.007785 0.988793 0.994743 Ni\n0.492299 0.677803 0.671866 Ni\n0.501823 0.332688 0.332834 Sn\n0.998517 0.333767 0.333755 Sn\n0.651874 0.222423 0.006768 O\n0.119815 0.227565 0.008961 O\n0.848216 0.444146 0.659836 O\n0.380223 0.438981 0.657637 O\n0.618885 0.897869 0.669729 O\n0.150015 0.898293 0.667631 O\n0.881247 0.768695 0.996741 O\n0.350045 0.768321 0.998876 O\n0.631933 0.573136 0.324207 O\n0.133322 0.569251 0.328945 O\n0.868185 0.093525 0.342432 O\n0.366900 0.097365 0.337562 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Ni",
"Sn",
"O"
],
"chemical_system": "Li-Ni-O-Sn",
"density": 5.033925033950788,
"density_atomic": 0.10307831198527802,
"volume": 232.8326835952432,
"volume_molar": 5.84229664224624,
"formula_full": "Li6 Ni4 Sn2 O12",
"formula_reduced": "Li3Ni2SnO6",
"formula_anonymous": "AB2C3D6",
"energy": -144.81116350000002,
"energy_per_atom": -6.033798479166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -126.4031635,
"band_gap": 0.3442000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0006292,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.416000Z",
"spacegroup": 2
},
{
"id": "mp-707938",
"created_at": "2022-09-04T14:48:25.623003Z",
"structure_string": "Mg4 H72 C16 S4 N32 O36\n1.0\n14.873091 0.000000 0.000000\n0.000000 9.420919 0.000000\n0.000000 8.768382 11.354827\nMg H C S N O\n4 72 16 4 32 36\ndirect\n0.824283 0.717386 0.161007 Mg\n0.675717 0.717386 0.661007 Mg\n0.175717 0.282614 0.838993 Mg\n0.324283 0.282614 0.338993 Mg\n0.995569 0.820482 0.111292 H\n0.504431 0.820482 0.611292 H\n0.004431 0.179518 0.888708 H\n0.495569 0.179518 0.388708 H\n0.978810 0.781803 0.019576 H\n0.521190 0.781803 0.519576 H\n0.021190 0.218197 0.980424 H\n0.478810 0.218197 0.480424 H\n0.664035 0.682282 0.911396 H\n0.835965 0.682282 0.411396 H\n0.335965 0.317718 0.088604 H\n0.164035 0.317718 0.588604 H\n0.689549 0.767174 0.984888 H\n0.810451 0.767174 0.484888 H\n0.310451 0.232826 0.015112 H\n0.189549 0.232826 0.515112 H\n0.738182 0.429772 0.961713 H\n0.761818 0.429772 0.461713 H\n0.261818 0.570228 0.038287 H\n0.238182 0.570228 0.538287 H\n0.826259 0.337836 0.065343 H\n0.673741 0.337836 0.565343 H\n0.173741 0.662164 0.934657 H\n0.326259 0.662164 0.434657 H\n0.070249 0.449507 0.420418 H\n0.429751 0.449507 0.920418 H\n0.929751 0.550493 0.579582 H\n0.570249 0.550493 0.079582 H\n0.017419 0.647002 0.304891 H\n0.482581 0.647002 0.804891 H\n0.982581 0.352998 0.695109 H\n0.517419 0.352998 0.195109 H\n0.985608 0.180525 0.546901 H\n0.514392 0.180525 0.046901 H\n0.014392 0.819475 0.453099 H\n0.485608 0.819475 0.953099 H\n0.877465 0.177429 0.503430 H\n0.622535 0.177429 0.003430 H\n0.122535 0.822571 0.496570 H\n0.377465 0.822571 0.996570 H\n0.809781 0.352001 0.847428 H\n0.690219 0.352001 0.347428 H\n0.190219 0.647999 0.152572 H\n0.309781 0.647999 0.652572 H\n0.856426 0.178067 0.982567 H\n0.643574 0.178067 0.482567 H\n0.143574 0.821933 0.017433 H\n0.356426 0.821933 0.517433 H\n0.697677 0.295703 0.763093 H\n0.802323 0.295703 0.263093 H\n0.302323 0.704297 0.236907 H\n0.197677 0.704297 0.736907 H\n0.659330 0.077635 0.830885 H\n0.840670 0.077635 0.330885 H\n0.340670 0.922365 0.169115 H\n0.159330 0.922365 0.669115 H\n0.610969 0.951299 0.254217 H\n0.889031 0.951299 0.754217 H\n0.389031 0.048701 0.745783 H\n0.110969 0.048701 0.245783 H\n0.720541 0.931592 0.218455 H\n0.779459 0.931592 0.718455 H\n0.279459 0.068408 0.781545 H\n0.220541 0.068408 0.281545 H\n0.506601 0.723827 0.309024 H\n0.993399 0.723827 0.809024 H\n0.493399 0.276173 0.690976 H\n0.006601 0.276173 0.190976 H\n0.538324 0.548868 0.304841 H\n0.961676 0.548868 0.804841 H\n0.461676 0.451132 0.695159 H\n0.038324 0.451132 0.195159 H\n0.756160 0.541860 0.045727 C\n0.743840 0.541860 0.545727 C\n0.243840 0.458140 0.954273 C\n0.256160 0.458140 0.454273 C\n0.936914 0.421929 0.392762 C\n0.563086 0.421929 0.892762 C\n0.063086 0.578071 0.607238 C\n0.436914 0.578071 0.107238 C\n0.762865 0.097195 0.917606 C\n0.737135 0.097195 0.417606 C\n0.237135 0.902805 0.082394 C\n0.262865 0.902805 0.582394 C\n0.637119 0.734111 0.254012 C\n0.862881 0.734111 0.754012 C\n0.362881 0.265889 0.745988 C\n0.137119 0.265889 0.245988 C\n0.937556 0.983688 0.204736 S\n0.562444 0.983688 0.704736 S\n0.062444 0.016312 0.795264 S\n0.437556 0.016312 0.295264 S\n0.684463 0.655465 0.988767 N\n0.815537 0.655465 0.488767 N\n0.315537 0.344535 0.011233 N\n0.184463 0.344535 0.511233 N\n0.772042 0.421247 0.026914 N\n0.727958 0.421247 0.526914 N\n0.227958 0.578753 0.973086 N\n0.272042 0.578753 0.473086 N\n0.015047 0.510815 0.367426 N\n0.484953 0.510815 0.867426 N\n0.984953 0.489185 0.632574 N\n0.515047 0.489185 0.132574 N\n0.935363 0.245824 0.485700 N\n0.564637 0.245824 0.985700 N\n0.064637 0.754176 0.514300 N\n0.435363 0.754176 0.014300 N\n0.816415 0.217389 0.913120 N\n0.683585 0.217389 0.413120 N\n0.183585 0.782611 0.086880 N\n0.316415 0.782611 0.586880 N\n0.706091 0.160705 0.826939 N\n0.793909 0.160705 0.326939 N\n0.293909 0.839295 0.173061 N\n0.206091 0.839295 0.673061 N\n0.654844 0.893452 0.232044 N\n0.845156 0.893452 0.732044 N\n0.345156 0.106548 0.767956 N\n0.154844 0.106548 0.267956 N\n0.553796 0.664556 0.291967 N\n0.946204 0.664556 0.791967 N\n0.446204 0.335444 0.708033 N\n0.053796 0.335444 0.208033 N\n0.938147 0.963578 0.315773 O\n0.561853 0.963578 0.815773 O\n0.061853 0.036422 0.684227 O\n0.438147 0.036422 0.184227 O\n0.856240 0.889983 0.203343 O\n0.643760 0.889983 0.703343 O\n0.143760 0.110017 0.796657 O\n0.356240 0.110017 0.296657 O\n0.933280 0.178842 0.101372 O\n0.566720 0.178842 0.601372 O\n0.066720 0.821158 0.898628 O\n0.433280 0.821158 0.398628 O\n0.020928 0.904620 0.195313 O\n0.479072 0.904620 0.695313 O\n0.979072 0.095380 0.804687 O\n0.520928 0.095380 0.304687 O\n0.959537 0.748115 0.096235 O\n0.540463 0.748115 0.596235 O\n0.040463 0.251885 0.903765 O\n0.459537 0.251885 0.403765 O\n0.802954 0.544638 0.118768 O\n0.697046 0.544638 0.618768 O\n0.197046 0.455362 0.881232 O\n0.302954 0.455362 0.381232 O\n0.865645 0.497792 0.331889 O\n0.634355 0.497792 0.831889 O\n0.134355 0.502208 0.668111 O\n0.365645 0.502208 0.168111 O\n0.765544 0.929940 0.003192 O\n0.734456 0.929940 0.503192 O\n0.234456 0.070060 0.996808 O\n0.265544 0.070060 0.496808 O\n0.696448 0.653391 0.238856 O\n0.803552 0.653391 0.738856 O\n0.303552 0.346609 0.761144 O\n0.196448 0.346609 0.261144 O\n",
"nsites": 164,
"nelements": 6,
"elements": [
"Mg",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-Mg-N-O-S",
"density": 1.5805897757893947,
"density_atomic": 0.10307867356294384,
"volume": 1591.017756935485,
"volume_molar": 5.8422761487347294,
"formula_full": "Mg4 H72 C16 S4 N32 O36",
"formula_reduced": "MgH18C4SN8O9",
"formula_anonymous": "ABC4D8E9F18",
"energy": -1024.65354974,
"energy_per_atom": -6.247887498414634,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -988.36954974,
"band_gap": 5.0242,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:35.357000Z",
"spacegroup": 14
},
{
"id": "mp-1035800",
"created_at": "2022-09-04T14:44:23.876985Z",
"structure_string": "Mg14 Zn1 Cu1 O16\n1.0\n8.532161 0.000000 0.000000\n0.000000 8.532161 0.000000\n0.000000 0.000000 4.264431\nMg Zn Cu O\n14 1 1 16\ndirect\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.249955 0.000000 0.500000 Mg\n0.750045 0.000000 0.500000 Mg\n0.250951 0.500000 0.500000 Mg\n0.749049 0.500000 0.500000 Mg\n0.000000 0.249955 0.500000 Mg\n0.500000 0.250951 0.500000 Mg\n0.000000 0.750045 0.500000 Mg\n0.500000 0.749049 0.500000 Mg\n0.250481 0.250481 0.000000 Mg\n0.749519 0.250481 0.000000 Mg\n0.250481 0.749519 0.000000 Mg\n0.749519 0.749519 0.000000 Mg\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.000000 Cu\n0.000000 0.253622 0.000000 O\n0.500000 0.247019 0.000000 O\n0.000000 0.746378 0.000000 O\n0.500000 0.752981 0.000000 O\n0.249919 0.249919 0.500000 O\n0.750081 0.249919 0.500000 O\n0.249919 0.750081 0.500000 O\n0.750081 0.750081 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.253622 0.000000 0.000000 O\n0.746378 0.000000 0.000000 O\n0.247019 0.500000 0.000000 O\n0.752981 0.500000 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Mg",
"Zn",
"Cu",
"O"
],
"chemical_system": "Cu-Mg-O-Zn",
"density": 3.8791532723947566,
"density_atomic": 0.10307914385292466,
"volume": 310.4410727902264,
"volume_molar": 5.842249493837967,
"formula_full": "Mg14 Zn1 Cu1 O16",
"formula_reduced": "Mg14ZnCuO16",
"formula_anonymous": "ABC14D16",
"energy": -197.10488244,
"energy_per_atom": -6.15952757625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.11288244,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0019793,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:36.716000Z",
"spacegroup": 123
},
{
"id": "mp-1039794",
"created_at": "2022-09-04T14:40:56.396647Z",
"structure_string": "Na1 Mg30 B1 O32\n1.0\n8.599438 0.000000 0.000000\n0.000000 8.599438 0.000000\n0.000000 0.000000 8.395924\nNa Mg B O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 Na\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\n0.257834 0.000000 0.254781 Mg\n0.257834 0.000000 0.745219 Mg\n0.742166 0.000000 0.254781 Mg\n0.742166 0.000000 0.745219 Mg\n0.250597 0.500000 0.249770 Mg\n0.250597 0.500000 0.750230 Mg\n0.749403 0.500000 0.249770 Mg\n0.749403 0.500000 0.750230 Mg\n0.000000 0.257834 0.254781 Mg\n0.000000 0.257834 0.745219 Mg\n0.500000 0.250597 0.249770 Mg\n0.500000 0.250597 0.750230 Mg\n0.000000 0.742166 0.254781 Mg\n0.000000 0.742166 0.745219 Mg\n0.500000 0.749403 0.249770 Mg\n0.500000 0.749403 0.750230 Mg\n0.247967 0.247967 0.000000 Mg\n0.248219 0.248219 0.500000 Mg\n0.752033 0.247967 0.000000 Mg\n0.751781 0.248219 0.500000 Mg\n0.247967 0.752033 0.000000 Mg\n0.248219 0.751781 0.500000 Mg\n0.752033 0.752033 0.000000 Mg\n0.751781 0.751781 0.500000 Mg\n0.000000 0.000000 0.500000 B\n0.000000 0.257252 0.000000 O\n0.000000 0.261486 0.500000 O\n0.500000 0.251421 0.000000 O\n0.500000 0.251620 0.500000 O\n0.000000 0.742748 0.000000 O\n0.000000 0.738514 0.500000 O\n0.500000 0.748579 0.000000 O\n0.500000 0.748380 0.500000 O\n0.247140 0.247140 0.249998 O\n0.247140 0.247140 0.750002 O\n0.752860 0.247140 0.249998 O\n0.752860 0.247140 0.750002 O\n0.247140 0.752860 0.249998 O\n0.247140 0.752860 0.750002 O\n0.752860 0.752860 0.249998 O\n0.752860 0.752860 0.750002 O\n0.000000 0.000000 0.334375 O\n0.000000 0.000000 0.665625 O\n0.500000 0.000000 0.249801 O\n0.500000 0.000000 0.750199 O\n0.000000 0.500000 0.249801 O\n0.000000 0.500000 0.750199 O\n0.500000 0.500000 0.249934 O\n0.500000 0.500000 0.750066 O\n0.257252 0.000000 0.000000 O\n0.261486 0.000000 0.500000 O\n0.742748 0.000000 0.000000 O\n0.738514 0.000000 0.500000 O\n0.251421 0.500000 0.000000 O\n0.251620 0.500000 0.500000 O\n0.748579 0.500000 0.000000 O\n0.748380 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Na",
"Mg",
"B",
"O"
],
"chemical_system": "B-Mg-Na-O",
"density": 3.409787658102271,
"density_atomic": 0.10307927040191617,
"volume": 620.8813833320486,
"volume_molar": 5.842242321389242,
"formula_full": "Na1 Mg30 B1 O32",
"formula_reduced": "NaMg30BO32",
"formula_anonymous": "ABC30D32",
"energy": -403.5189751,
"energy_per_atom": -6.3049839859375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -381.5349751,
"band_gap": 4.107099999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0167042,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.527000Z",
"spacegroup": 123
}
]
}