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{
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"results": [
{
"id": "mp-1113552",
"created_at": "2022-09-04T14:47:05.564189Z",
"structure_string": "Rb2 Hg1 Sb1 Br6\n1.0\n0.000000 5.789813 5.789813\n5.789813 0.000000 5.789813\n5.789813 5.789813 0.000000\nRb Hg Sb Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Sb\n0.757529 0.242471 0.242471 Br\n0.242471 0.242471 0.757529 Br\n0.242471 0.757529 0.757529 Br\n0.242471 0.757529 0.242471 Br\n0.757529 0.242471 0.757529 Br\n0.757529 0.757529 0.242471 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
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"Sb",
"Br"
],
"chemical_system": "Br-Hg-Rb-Sb",
"density": 4.161105171732005,
"density_atomic": 0.02576181120243275,
"volume": 388.1714651746099,
"volume_molar": 23.376232022969386,
"formula_full": "Rb2 Hg1 Sb1 Br6",
"formula_reduced": "Rb2HgSbBr6",
"formula_anonymous": "ABC2D6",
"energy": -29.61755116,
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"updated_at": "2021-11-28T01:37:53.747000Z",
"spacegroup": 225
},
{
"id": "mp-1113385",
"created_at": "2022-09-04T14:40:32.045023Z",
"structure_string": "Rb2 Hg1 Sb1 Cl6\n1.0\n0.000000 5.538768 5.538768\n5.538768 0.000000 5.538768\n5.538768 5.538768 0.000000\nRb Hg Sb Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Sb\n0.761332 0.238668 0.238668 Cl\n0.238668 0.238668 0.761332 Cl\n0.238668 0.761332 0.761332 Cl\n0.238668 0.761332 0.238668 Cl\n0.761332 0.238668 0.761332 Cl\n0.761332 0.761332 0.238668 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Hg",
"Sb",
"Cl"
],
"chemical_system": "Cl-Hg-Rb-Sb",
"density": 3.4497410303777385,
"density_atomic": 0.02942594921281069,
"volume": 339.83610614152985,
"volume_molar": 20.465408665145933,
"formula_full": "Rb2 Hg1 Sb1 Cl6",
"formula_reduced": "Rb2HgSbCl6",
"formula_anonymous": "ABC2D6",
"energy": -33.09906431,
"energy_per_atom": -3.3099064310000004,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -29.41506431,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.006661,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.099000Z",
"spacegroup": 225
},
{
"id": "mp-1111947",
"created_at": "2022-09-04T14:48:22.070928Z",
"structure_string": "Rb2 Hg1 Sb1 F6\n1.0\n0.000000 4.886166 4.886166\n4.886166 0.000000 4.886166\n4.886166 4.886166 0.000000\nRb Hg Sb F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Sb\n0.785497 0.214503 0.214503 F\n0.214503 0.214503 0.785497 F\n0.214503 0.785497 0.785497 F\n0.214503 0.785497 0.214503 F\n0.785497 0.214503 0.785497 F\n0.785497 0.785497 0.214503 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Hg",
"Sb",
"F"
],
"chemical_system": "F-Hg-Rb-Sb",
"density": 4.322157426702565,
"density_atomic": 0.042861301280702986,
"volume": 233.31069522385687,
"volume_molar": 14.050298474515259,
"formula_full": "Rb2 Hg1 Sb1 F6",
"formula_reduced": "Rb2HgSbF6",
"formula_anonymous": "ABC2D6",
"energy": -42.64202126,
"energy_per_atom": -4.264202126,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.87002126,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005586,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:57.497000Z",
"spacegroup": 225
},
{
"id": "mp-1111041",
"created_at": "2022-09-04T14:48:16.294859Z",
"structure_string": "Rb2 Hg1 Sb1 I6\n1.0\n0.000000 6.157855 6.157855\n6.157855 0.000000 6.157855\n6.157855 6.157855 0.000000\nRb Hg Sb I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Sb\n0.754214 0.245786 0.245786 I\n0.245786 0.245786 0.754214 I\n0.245786 0.754214 0.754214 I\n0.245786 0.754214 0.245786 I\n0.754214 0.245786 0.754214 I\n0.754214 0.754214 0.245786 I\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Hg",
"Sb",
"I"
],
"chemical_system": "Hg-I-Rb-Sb",
"density": 4.461438635567731,
"density_atomic": 0.021413202767831072,
"volume": 467.00160216214556,
"volume_molar": 28.12349383365961,
"formula_full": "Rb2 Hg1 Sb1 I6",
"formula_reduced": "Rb2HgSbI6",
"formula_anonymous": "ABC2D6",
"energy": -25.47117181,
"energy_per_atom": -2.547117181,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -23.19717181,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005761,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:51.702000Z",
"spacegroup": 225
},
{
"id": "mp-6300",
"created_at": "2022-09-04T14:48:27.136761Z",
"structure_string": "Rb4 Hg4 Sb4 Se12\n1.0\n11.525869 0.000000 0.000000\n0.000000 8.067339 0.000000\n0.000000 2.538598 8.747678\nRb Hg Sb Se\n4 4 4 12\ndirect\n0.253654 0.019612 0.619604 Rb\n0.246346 0.019612 0.119604 Rb\n0.753654 0.980388 0.880396 Rb\n0.746346 0.980388 0.380396 Rb\n0.249296 0.589023 0.478039 Hg\n0.749296 0.410977 0.021961 Hg\n0.750704 0.410977 0.521961 Hg\n0.250704 0.589023 0.978039 Hg\n0.500164 0.443770 0.264732 Sb\n0.499836 0.556230 0.735268 Sb\n0.999836 0.443770 0.764732 Sb\n0.000164 0.556230 0.235268 Sb\n0.448173 0.762216 0.463630 Se\n0.948173 0.237784 0.036370 Se\n0.551827 0.237784 0.536370 Se\n0.051827 0.762216 0.963630 Se\n0.051194 0.764626 0.404204 Se\n0.551194 0.235374 0.095796 Se\n0.948806 0.235374 0.595796 Se\n0.225746 0.372850 0.781404 Se\n0.274254 0.372850 0.281404 Se\n0.774254 0.627150 0.218596 Se\n0.725746 0.627150 0.718596 Se\n0.448806 0.764626 0.904204 Se\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Rb",
"Hg",
"Sb",
"Se"
],
"chemical_system": "Hg-Rb-Sb-Se",
"density": 5.264637858263647,
"density_atomic": 0.029506280533774094,
"volume": 813.3861525694036,
"volume_molar": 20.40969126253243,
"formula_full": "Rb4 Hg4 Sb4 Se12",
"formula_reduced": "RbHgSbSe3",
"formula_anonymous": "ABCD3",
"energy": -82.03467222,
"energy_per_atom": -3.4181113425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.37067222,
"band_gap": 1.0737,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011917,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:20.422000Z",
"spacegroup": 14
},
{
"id": "mp-1219595",
"created_at": "2022-09-04T14:42:55.763844Z",
"structure_string": "Rb2 Hg2 Sb2 Te6\n1.0\n2.294981 -8.069159 0.000000\n2.294981 8.069159 0.000000\n0.000000 0.000000 12.027880\nRb Hg Sb Te\n2 2 2 6\ndirect\n0.249657 0.750343 0.246501 Rb\n0.750343 0.249657 0.746501 Rb\n0.550031 0.449969 0.255128 Hg\n0.449969 0.550031 0.755128 Hg\n0.989410 0.010590 0.011537 Sb\n0.010590 0.989410 0.511537 Sb\n0.636129 0.363871 0.459469 Te\n0.376905 0.623095 0.540455 Te\n0.623095 0.376905 0.040455 Te\n0.363871 0.636129 0.959469 Te\n0.934410 0.065590 0.242111 Te\n0.065590 0.934410 0.742111 Te\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Rb",
"Hg",
"Sb",
"Te"
],
"chemical_system": "Hg-Rb-Sb-Te",
"density": 5.894123496652014,
"density_atomic": 0.026937345477874297,
"volume": 445.47819345660906,
"volume_molar": 22.35610322088509,
"formula_full": "Rb2 Hg2 Sb2 Te6",
"formula_reduced": "RbHgSbTe3",
"formula_anonymous": "ABCD3",
"energy": -36.91338836,
"energy_per_atom": -3.0761156966666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -34.38138836,
"band_gap": 0.5502000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0024069,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.511000Z",
"spacegroup": 36
},
{
"id": "mp-1209229",
"created_at": "2022-09-04T14:47:08.433510Z",
"structure_string": "Rb2 Ho2 Be2 F12\n1.0\n5.876583 0.000000 0.000000\n0.000000 6.543845 0.000000\n0.000000 2.870750 6.596095\nRb Ho Be F\n2 2 2 12\ndirect\n0.250000 0.076379 0.790251 Rb\n0.750000 0.923621 0.209749 Rb\n0.250000 0.390290 0.181283 Ho\n0.750000 0.609710 0.818717 Ho\n0.250000 0.766014 0.466121 Be\n0.750000 0.233986 0.533879 Be\n0.465335 0.760754 0.596424 F\n0.534665 0.239246 0.403576 F\n0.965335 0.239246 0.403576 F\n0.034665 0.760754 0.596424 F\n0.250000 0.564969 0.401456 F\n0.750000 0.435031 0.598544 F\n0.499110 0.673098 0.032517 F\n0.500890 0.326902 0.967483 F\n0.999110 0.326902 0.967483 F\n0.000890 0.673098 0.032517 F\n0.250000 0.993205 0.268127 F\n0.750000 0.006795 0.731873 F\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Rb",
"Ho",
"Be",
"F"
],
"chemical_system": "Be-F-Ho-Rb",
"density": 4.888880988866763,
"density_atomic": 0.07096230679593075,
"volume": 253.65579013325123,
"volume_molar": 8.486393737619212,
"formula_full": "Rb2 Ho2 Be2 F12",
"formula_reduced": "RbHoBeF6",
"formula_anonymous": "ABCD6",
"energy": -111.69781407,
"energy_per_atom": -6.205434115,
"energy_above_hull": null,
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"band_gap": 7.4885,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:51.992000Z",
"spacegroup": 11
},
{
"id": "mp-17929",
"created_at": "2022-09-04T14:46:30.713315Z",
"structure_string": "Rb2 Ho4 Cu6 S10\n1.0\n1.971546 -6.963894 0.000000\n1.971546 6.963894 0.000000\n0.000000 0.000000 16.495858\nRb Ho Cu S\n2 4 6 10\ndirect\n0.565547 0.434453 0.750000 Rb\n0.434453 0.565547 0.250000 Rb\n0.308015 0.691985 0.592728 Ho\n0.691985 0.308015 0.407272 Ho\n0.308015 0.691985 0.907272 Ho\n0.691985 0.308015 0.092728 Ho\n0.084106 0.915894 0.963678 Cu\n0.915894 0.084106 0.036322 Cu\n0.915894 0.084106 0.463678 Cu\n0.844853 0.155147 0.750000 Cu\n0.155147 0.844853 0.250000 Cu\n0.084106 0.915894 0.536322 Cu\n0.667732 0.332268 0.569490 S\n0.332268 0.667732 0.430510 S\n0.332268 0.667732 0.069490 S\n0.667732 0.332268 0.930510 S\n0.737781 0.262219 0.250000 S\n0.262219 0.737781 0.750000 S\n0.061414 0.938586 0.113108 S\n0.061414 0.938586 0.386892 S\n0.938586 0.061414 0.886892 S\n0.938586 0.061414 0.613108 S\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Rb",
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"Cu",
"S"
],
"chemical_system": "Cu-Ho-Rb-S",
"density": 5.6183539504623266,
"density_atomic": 0.048568949399939214,
"volume": 452.9642965682007,
"volume_molar": 12.39915796903677,
"formula_full": "Rb2 Ho4 Cu6 S10",
"formula_reduced": "RbHo2Cu3S5",
"formula_anonymous": "AB2C3D5",
"energy": -118.53811454,
"energy_per_atom": -5.3880961154545455,
"energy_above_hull": null,
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"energy_uncorrected": -113.50811454,
"band_gap": 1.4733,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:37:37.461000Z",
"spacegroup": 63
},
{
"id": "mp-1209280",
"created_at": "2022-09-04T14:46:11.289146Z",
"structure_string": "Rb2 Ho2 Mo4 O16\n1.0\n5.234522 5.390696 0.000000\n-5.234522 5.390696 0.000000\n0.000000 5.081074 5.849616\nRb Ho Mo O\n2 2 4 16\ndirect\n0.198892 0.801108 0.750000 Rb\n0.801108 0.198892 0.250000 Rb\n0.770987 0.229013 0.750000 Ho\n0.229013 0.770987 0.250000 Ho\n0.695986 0.696656 0.762613 Mo\n0.304014 0.303344 0.237387 Mo\n0.303344 0.304014 0.737387 Mo\n0.696656 0.695986 0.262613 Mo\n0.614825 0.765526 0.561246 O\n0.385175 0.234474 0.438754 O\n0.234474 0.385175 0.938754 O\n0.765526 0.614825 0.061246 O\n0.382742 0.066961 0.876421 O\n0.617258 0.933039 0.123579 O\n0.933039 0.617258 0.623579 O\n0.066961 0.382742 0.376421 O\n0.585653 0.367092 0.969153 O\n0.414347 0.632908 0.030847 O\n0.632908 0.414347 0.530847 O\n0.367092 0.585653 0.469153 O\n0.792468 0.953310 0.692336 O\n0.207532 0.046690 0.307664 O\n0.046690 0.207532 0.807664 O\n0.953310 0.792468 0.192336 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Rb",
"Ho",
"Mo",
"O"
],
"chemical_system": "Ho-Mo-O-Rb",
"density": 5.736974546736069,
"density_atomic": 0.07269959941788157,
"volume": 330.1256154390424,
"volume_molar": 8.283595519398094,
"formula_full": "Rb2 Ho2 Mo4 O16",
"formula_reduced": "RbHo(MoO4)2",
"formula_anonymous": "ABC2D8",
"energy": -194.27634698,
"energy_per_atom": -8.094847790833333,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -170.47634698,
"band_gap": 3.1313000000000004,
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"total_magnetization": 0.000411,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:20.686000Z",
"spacegroup": 15
},
{
"id": "mp-1209629",
"created_at": "2022-09-04T14:45:09.140769Z",
"structure_string": "Rb4 Ho4 Mo8 O32\n1.0\n5.146608 0.000000 0.000000\n0.000000 8.198894 0.000000\n0.000000 0.000000 19.143725\nRb Ho Mo O\n4 4 8 32\ndirect\n0.000000 0.750000 0.771058 Rb\n0.000000 0.250000 0.228942 Rb\n0.500000 0.250000 0.728942 Rb\n0.500000 0.750000 0.271058 Rb\n0.000000 0.750000 0.006556 Ho\n0.000000 0.250000 0.993444 Ho\n0.500000 0.250000 0.493444 Ho\n0.500000 0.750000 0.506556 Ho\n0.025215 0.515190 0.403109 Mo\n0.974785 0.484810 0.596891 Mo\n0.474785 0.015190 0.096891 Mo\n0.974785 0.984810 0.403109 Mo\n0.525215 0.984810 0.903109 Mo\n0.025215 0.015190 0.596891 Mo\n0.525215 0.484810 0.096891 Mo\n0.474785 0.515190 0.903109 Mo\n0.091193 0.975628 0.316968 O\n0.908807 0.024372 0.683032 O\n0.408807 0.475628 0.183032 O\n0.908807 0.524372 0.316968 O\n0.591193 0.524372 0.816968 O\n0.091193 0.475628 0.683032 O\n0.591193 0.024372 0.183032 O\n0.408807 0.975628 0.816968 O\n0.265879 0.839322 0.094517 O\n0.734121 0.160678 0.905483 O\n0.234121 0.339322 0.405483 O\n0.734121 0.660678 0.094517 O\n0.765879 0.660678 0.594517 O\n0.265879 0.339322 0.905483 O\n0.765879 0.160678 0.405483 O\n0.234121 0.839322 0.594517 O\n0.246908 0.506162 0.035185 O\n0.753092 0.493838 0.964815 O\n0.253092 0.006162 0.464815 O\n0.753092 0.993838 0.035185 O\n0.746908 0.993838 0.535185 O\n0.246908 0.006162 0.964815 O\n0.746908 0.493838 0.464815 O\n0.253092 0.506162 0.535185 O\n0.242163 0.688657 0.413593 O\n0.757837 0.311343 0.586407 O\n0.257837 0.188657 0.086407 O\n0.757837 0.811343 0.413593 O\n0.742163 0.811343 0.913593 O\n0.242163 0.188657 0.586407 O\n0.742163 0.311343 0.086407 O\n0.257837 0.688657 0.913593 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Rb",
"Ho",
"Mo",
"O"
],
"chemical_system": "Ho-Mo-O-Rb",
"density": 4.6890982568674096,
"density_atomic": 0.05942079089392035,
"volume": 807.7980666008121,
"volume_molar": 10.134736797345719,
"formula_full": "Rb4 Ho4 Mo8 O32",
"formula_reduced": "RbHo(MoO4)2",
"formula_anonymous": "ABC2D8",
"energy": -389.8035026600001,
"energy_per_atom": -8.12090630541667,
"energy_above_hull": null,
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"energy_uncorrected": -342.20350266,
"band_gap": 3.6249,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:58.443000Z",
"spacegroup": 60
},
{
"id": "mp-1209471",
"created_at": "2022-09-04T14:42:17.282833Z",
"structure_string": "Rb4 Ho4 P8 O28\n1.0\n11.032139 0.000000 0.000000\n0.000000 7.881760 0.000000\n0.000000 2.376735 8.488740\nRb Ho P O\n4 4 8 28\ndirect\n0.818012 0.818277 0.556570 Rb\n0.181988 0.181723 0.443430 Rb\n0.318012 0.181723 0.943430 Rb\n0.681988 0.818277 0.056570 Rb\n0.400475 0.761858 0.758015 Ho\n0.599525 0.238142 0.241985 Ho\n0.900475 0.238142 0.741985 Ho\n0.099525 0.761858 0.258015 Ho\n0.132973 0.566679 0.691729 P\n0.867027 0.433321 0.308271 P\n0.632973 0.433321 0.808271 P\n0.367027 0.566679 0.191729 P\n0.097888 0.867644 0.824213 P\n0.902112 0.132356 0.175787 P\n0.597888 0.132356 0.675787 P\n0.402112 0.867644 0.324213 P\n0.074250 0.384487 0.734272 O\n0.925750 0.615513 0.265728 O\n0.574250 0.615513 0.765728 O\n0.425750 0.384487 0.234272 O\n0.226091 0.917528 0.758868 O\n0.773909 0.082472 0.241132 O\n0.726091 0.082472 0.741132 O\n0.273909 0.917528 0.258868 O\n0.266823 0.553145 0.739151 O\n0.733177 0.446855 0.260849 O\n0.766823 0.446855 0.760849 O\n0.233177 0.553145 0.239151 O\n0.107963 0.671083 0.521402 O\n0.892037 0.328917 0.478598 O\n0.607963 0.328917 0.978598 O\n0.392037 0.671083 0.021402 O\n0.409937 0.849601 0.499798 O\n0.590063 0.150399 0.500202 O\n0.909937 0.150399 0.000202 O\n0.090063 0.849601 0.999798 O\n0.063549 0.674122 0.801852 O\n0.936451 0.325878 0.198148 O\n0.563549 0.325878 0.698148 O\n0.436451 0.674122 0.301852 O\n0.502905 0.005766 0.772333 O\n0.497095 0.994234 0.227667 O\n0.002905 0.994234 0.727667 O\n0.997095 0.005766 0.272333 O\n",
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"nelements": 4,
"elements": [
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"O"
],
"chemical_system": "Ho-O-P-Rb",
"density": 3.818549065102273,
"density_atomic": 0.059611014508059876,
"volume": 738.1186239340191,
"volume_molar": 10.10239602479129,
"formula_full": "Rb4 Ho4 P8 O28",
"formula_reduced": "RbHoP2O7",
"formula_anonymous": "ABC2D7",
"energy": -342.72143455,
"energy_per_atom": -7.789123512500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -323.48543455,
"band_gap": 5.0158000000000005,
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"is_magnetic": false,
"total_magnetization": 0.0020337,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:40.818000Z",
"spacegroup": 14
},
{
"id": "mp-541167",
"created_at": "2022-09-04T14:39:32.058378Z",
"structure_string": "Rb4 Ho4 P16 O48\n1.0\n8.957271 0.000000 0.000000\n0.000000 10.386594 0.000000\n0.000000 7.277205 10.625481\nRb Ho P O\n4 4 16 48\ndirect\n0.433620 0.266833 0.542256 Rb\n0.066380 0.266833 0.042256 Rb\n0.566380 0.733167 0.457744 Rb\n0.933620 0.733167 0.957744 Rb\n0.726912 0.183467 0.818126 Ho\n0.773088 0.183467 0.318126 Ho\n0.273088 0.816533 0.181874 Ho\n0.226912 0.816533 0.681874 Ho\n0.328770 0.174841 0.865668 P\n0.171230 0.174841 0.365668 P\n0.671230 0.825159 0.134332 P\n0.828770 0.825159 0.634332 P\n0.591877 0.888626 0.758354 P\n0.908123 0.888626 0.258354 P\n0.408123 0.111374 0.241646 P\n0.091877 0.111374 0.741646 P\n0.525025 0.525208 0.221462 P\n0.974975 0.525208 0.721462 P\n0.474975 0.474792 0.778538 P\n0.025025 0.474792 0.278538 P\n0.889617 0.301515 0.523478 P\n0.610383 0.301515 0.023478 P\n0.110383 0.698485 0.476522 P\n0.389617 0.698485 0.976522 P\n0.256595 0.070434 0.992040 O\n0.243405 0.070434 0.492040 O\n0.743405 0.929566 0.007960 O\n0.756595 0.929566 0.507960 O\n0.208843 0.221297 0.754678 O\n0.291157 0.221297 0.254678 O\n0.791157 0.778703 0.245322 O\n0.708843 0.778703 0.745322 O\n0.472101 0.131606 0.832936 O\n0.027899 0.131606 0.332936 O\n0.527899 0.868394 0.167064 O\n0.972101 0.868394 0.667064 O\n0.458520 0.924302 0.675626 O\n0.041480 0.924302 0.175626 O\n0.541480 0.075698 0.324374 O\n0.958520 0.075698 0.824374 O\n0.676984 0.020513 0.746047 O\n0.823016 0.020513 0.246047 O\n0.323016 0.979487 0.253953 O\n0.176984 0.979487 0.753953 O\n0.414262 0.571627 0.282720 O\n0.085738 0.571627 0.782720 O\n0.585738 0.428373 0.717280 O\n0.914262 0.428373 0.217280 O\n0.657411 0.654923 0.157408 O\n0.842589 0.654923 0.657408 O\n0.342589 0.345077 0.842592 O\n0.157411 0.345077 0.342592 O\n0.832626 0.202050 0.481947 O\n0.667374 0.202050 0.981947 O\n0.167374 0.797950 0.518053 O\n0.332626 0.797950 0.018053 O\n0.787676 0.337125 0.596861 O\n0.712324 0.337125 0.096861 O\n0.212324 0.662875 0.403139 O\n0.287676 0.662875 0.903139 O\n0.952062 0.462035 0.399752 O\n0.547938 0.462035 0.899752 O\n0.047938 0.537965 0.600248 O\n0.452062 0.537965 0.100248 O\n0.905796 0.366569 0.801700 O\n0.594204 0.366569 0.301700 O\n0.094204 0.633431 0.198300 O\n0.405796 0.633431 0.698300 O\n0.047747 0.234425 0.596385 O\n0.452253 0.234425 0.096385 O\n0.952253 0.765575 0.403615 O\n0.547747 0.765575 0.903615 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Rb",
"Ho",
"P",
"O"
],
"chemical_system": "Ho-O-P-Rb",
"density": 3.804936561911484,
"density_atomic": 0.07283414520332229,
"volume": 988.5473331087541,
"volume_molar": 8.268293316532672,
"formula_full": "Rb4 Ho4 P16 O48",
"formula_reduced": "RbHo(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -556.74020409,
"energy_per_atom": -7.732502834583333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -523.76420409,
"band_gap": 5.5468,
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"total_magnetization": 0.001466,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.793000Z",
"spacegroup": 14
}
]
}