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=10132",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=elements&page=10130",
"results": [
{
"id": "mp-1111797",
"created_at": "2022-09-04T14:47:14.847696Z",
"structure_string": "Rb2 Al1 Au1 I6\n1.0\n0.000000 5.823612 5.823612\n5.823612 0.000000 5.823612\n5.823612 5.823612 0.000000\nRb Al Au I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Au\n0.757344 0.242656 0.242656 I\n0.242656 0.242656 0.757344 I\n0.242656 0.757344 0.757344 I\n0.242656 0.757344 0.242656 I\n0.757344 0.242656 0.757344 I\n0.757344 0.757344 0.242656 I\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Al",
"Au",
"I"
],
"chemical_system": "Al-Au-I-Rb",
"density": 4.86089550035493,
"density_atomic": 0.025315861296932238,
"volume": 395.00927433236467,
"volume_molar": 23.788014515349555,
"formula_full": "Rb2 Al1 Au1 I6",
"formula_reduced": "Rb2AlAuI6",
"formula_anonymous": "ABC2D6",
"energy": -28.08435218,
"energy_per_atom": -2.808435218,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.81035218,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0076483,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:57.299000Z",
"spacegroup": 225
},
{
"id": "mp-559984",
"created_at": "2022-09-04T14:48:20.837800Z",
"structure_string": "Rb32 Al4 Au12 O16\n1.0\n10.611770 0.000000 0.000000\n0.000000 13.155257 0.000000\n0.000000 0.000000 13.490246\nRb Al Au O\n32 4 12 16\ndirect\n0.902501 0.953903 0.490132 Rb\n0.847170 0.307744 0.938814 Rb\n0.523459 0.451929 0.014876 Rb\n0.097499 0.453903 0.009868 Rb\n0.347170 0.192256 0.061186 Rb\n0.658393 0.471809 0.737102 Rb\n0.384596 0.235834 0.347627 Rb\n0.731649 0.252051 0.181273 Rb\n0.231649 0.247949 0.818727 Rb\n0.884596 0.264166 0.652373 Rb\n0.841607 0.528191 0.237102 Rb\n0.986421 0.247953 0.361637 Rb\n0.768351 0.747949 0.681273 Rb\n0.821572 0.960270 0.233042 Rb\n0.268351 0.752051 0.318727 Rb\n0.013579 0.747953 0.138363 Rb\n0.152830 0.807744 0.561186 Rb\n0.976541 0.548071 0.514876 Rb\n0.486421 0.252047 0.638363 Rb\n0.023459 0.048071 0.985124 Rb\n0.341607 0.971809 0.762898 Rb\n0.321572 0.539730 0.766958 Rb\n0.678428 0.039730 0.733042 Rb\n0.402501 0.546097 0.509868 Rb\n0.513579 0.752047 0.861637 Rb\n0.178428 0.460270 0.266958 Rb\n0.615404 0.735834 0.152373 Rb\n0.597499 0.046097 0.990132 Rb\n0.158393 0.028191 0.262898 Rb\n0.652830 0.692256 0.438814 Rb\n0.115404 0.764166 0.847627 Rb\n0.476541 0.951929 0.485124 Rb\n0.054642 0.245468 0.137990 Al\n0.445358 0.754532 0.637990 Al\n0.945358 0.745468 0.362010 Al\n0.554642 0.254532 0.862010 Al\n0.689317 0.387459 0.446278 Au\n0.305347 0.661446 0.047733 Au\n0.694653 0.161446 0.452267 Au\n0.024839 0.024784 0.715318 Au\n0.310683 0.887459 0.053722 Au\n0.975161 0.524784 0.784682 Au\n0.524839 0.475216 0.284682 Au\n0.189317 0.112541 0.553722 Au\n0.810683 0.612541 0.946278 Au\n0.805347 0.838554 0.952267 Au\n0.194653 0.338554 0.547733 Au\n0.475161 0.975216 0.215318 Au\n0.810344 0.743723 0.278966 O\n0.896449 0.744845 0.491273 O\n0.466871 0.139469 0.835381 O\n0.189656 0.243723 0.221034 O\n0.033129 0.860531 0.335381 O\n0.310344 0.756277 0.721034 O\n0.043757 0.635585 0.333751 O\n0.103551 0.244845 0.008727 O\n0.533129 0.639469 0.664619 O\n0.956243 0.135585 0.166249 O\n0.396449 0.755155 0.508727 O\n0.603551 0.255155 0.991273 O\n0.689656 0.256277 0.778966 O\n0.543757 0.864415 0.666249 O\n0.456243 0.364415 0.833751 O\n0.966871 0.360531 0.164619 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Rb",
"Al",
"Au",
"O"
],
"chemical_system": "Al-Au-O-Rb",
"density": 4.816508364767265,
"density_atomic": 0.033983878265310005,
"volume": 1883.2459173834138,
"volume_molar": 17.720581250278514,
"formula_full": "Rb32 Al4 Au12 O16",
"formula_reduced": "Rb8AlAu3O4",
"formula_anonymous": "AB3C4D8",
"energy": -248.70994805,
"energy_per_atom": -3.88609293828125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -237.71794805,
"band_gap": 1.1716,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:28.499000Z",
"spacegroup": 19
},
{
"id": "mp-559284",
"created_at": "2022-09-04T14:39:45.576565Z",
"structure_string": "Rb8 Al8 B8 O28\n1.0\n7.667245 0.000000 0.000000\n0.000000 9.010216 0.000000\n0.000000 2.934605 11.713624\nRb Al B O\n8 8 8 28\ndirect\n0.360281 0.965444 0.127709 Rb\n0.860281 0.034556 0.372291 Rb\n0.866825 0.543425 0.852691 Rb\n0.366825 0.456575 0.647309 Rb\n0.633175 0.543425 0.352691 Rb\n0.639719 0.034556 0.872291 Rb\n0.139719 0.965444 0.627709 Rb\n0.133175 0.456575 0.147309 Rb\n0.876509 0.341861 0.621841 Al\n0.623491 0.341861 0.121841 Al\n0.376509 0.658139 0.878159 Al\n0.582791 0.815021 0.634143 Al\n0.417209 0.184979 0.365857 Al\n0.082791 0.184979 0.865857 Al\n0.917209 0.815021 0.134143 Al\n0.123491 0.658139 0.378159 Al\n0.411331 0.844317 0.411680 B\n0.116043 0.318629 0.437896 B\n0.588669 0.155683 0.588320 B\n0.616043 0.681371 0.062104 B\n0.088669 0.844317 0.911680 B\n0.383957 0.318629 0.937896 B\n0.883957 0.681371 0.562104 B\n0.911331 0.155683 0.088320 B\n0.538588 0.229284 0.479243 O\n0.808457 0.797274 0.603721 O\n0.969468 0.281881 0.505158 O\n0.019133 0.307840 0.737538 O\n0.469468 0.718119 0.994842 O\n0.542176 0.006309 0.638615 O\n0.812056 0.536778 0.588602 O\n0.457824 0.993691 0.361385 O\n0.308457 0.202726 0.896279 O\n0.038588 0.770716 0.020757 O\n0.461412 0.770716 0.520757 O\n0.312056 0.463222 0.911398 O\n0.687944 0.536778 0.088602 O\n0.180003 0.763328 0.846507 O\n0.319997 0.763328 0.346507 O\n0.519133 0.692160 0.762462 O\n0.957824 0.006309 0.138615 O\n0.187944 0.463222 0.411398 O\n0.191543 0.202726 0.396279 O\n0.680003 0.236672 0.653493 O\n0.042176 0.993691 0.861385 O\n0.030532 0.718119 0.494842 O\n0.961412 0.229284 0.979243 O\n0.691543 0.797274 0.103721 O\n0.819997 0.236672 0.153493 O\n0.530532 0.281881 0.005158 O\n0.480867 0.307840 0.237538 O\n0.980867 0.692160 0.262462 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Rb",
"Al",
"B",
"O"
],
"chemical_system": "Al-B-O-Rb",
"density": 2.9427433469325646,
"density_atomic": 0.06425952648091376,
"volume": 809.2185368879886,
"volume_molar": 9.371592182193693,
"formula_full": "Rb8 Al8 B8 O28",
"formula_reduced": "Rb2Al2B2O7",
"formula_anonymous": "A2B2C2D7",
"energy": -384.71635416,
"energy_per_atom": -7.398391426153846,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -365.48035416,
"band_gap": 4.0795,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018263,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:43.683000Z",
"spacegroup": 14
},
{
"id": "mp-1113818",
"created_at": "2022-09-04T14:40:09.009757Z",
"structure_string": "Rb2 Al1 Cu1 F6\n1.0\n0.000000 4.187194 4.187194\n4.187194 0.000000 4.187194\n4.187194 4.187194 0.000000\nRb Al Cu F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Cu\n0.779060 0.220940 0.220940 F\n0.220940 0.220940 0.779060 F\n0.220940 0.779060 0.779060 F\n0.220940 0.779060 0.220940 F\n0.779060 0.220940 0.779060 F\n0.779060 0.779060 0.220940 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Al",
"Cu",
"F"
],
"chemical_system": "Al-Cu-F-Rb",
"density": 4.2462550553711695,
"density_atomic": 0.06810841214285533,
"volume": 146.82474139942218,
"volume_molar": 8.841992597579198,
"formula_full": "Rb2 Al1 Cu1 F6",
"formula_reduced": "Rb2AlCuF6",
"formula_anonymous": "ABC2D6",
"energy": -51.22194937,
"energy_per_atom": -5.122194937,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.44994937,
"band_gap": 1.2712999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001302,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.441000Z",
"spacegroup": 225
},
{
"id": "mp-1209376",
"created_at": "2022-09-04T14:43:16.248075Z",
"structure_string": "Rb4 Al4 Cu4 F24\n1.0\n6.862113 0.000000 0.000000\n0.000000 7.193769 0.000000\n0.000000 0.000000 10.219367\nRb Al Cu F\n4 4 4 24\ndirect\n0.013150 0.250000 0.628877 Rb\n0.986850 0.750000 0.371123 Rb\n0.486850 0.750000 0.128877 Rb\n0.513150 0.250000 0.871123 Rb\n0.000000 0.000000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.210537 0.250000 0.255709 Cu\n0.789463 0.750000 0.744291 Cu\n0.289463 0.750000 0.755709 Cu\n0.710537 0.250000 0.244291 Cu\n0.281692 0.049919 0.407135 F\n0.718308 0.950081 0.592865 F\n0.218308 0.950081 0.907135 F\n0.718308 0.549919 0.592865 F\n0.781692 0.049919 0.092865 F\n0.281692 0.450081 0.407135 F\n0.781692 0.450081 0.092865 F\n0.218308 0.549919 0.907135 F\n0.547993 0.250000 0.525409 F\n0.452007 0.750000 0.474591 F\n0.952007 0.750000 0.025409 F\n0.047993 0.250000 0.974591 F\n0.145046 0.496417 0.149307 F\n0.854954 0.503583 0.850693 F\n0.354954 0.503583 0.649307 F\n0.854954 0.996417 0.850693 F\n0.645046 0.496417 0.350693 F\n0.145046 0.003583 0.149307 F\n0.645046 0.003583 0.350693 F\n0.354954 0.996417 0.649307 F\n0.455799 0.250000 0.169436 F\n0.544201 0.750000 0.830564 F\n0.044201 0.750000 0.669436 F\n0.955799 0.250000 0.330564 F\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Rb",
"Al",
"Cu",
"F"
],
"chemical_system": "Al-Cu-F-Rb",
"density": 3.818100961379137,
"density_atomic": 0.07136152977626058,
"volume": 504.4734903087225,
"volume_molar": 8.43891768979895,
"formula_full": "Rb4 Al4 Cu4 F24",
"formula_reduced": "RbAlCuF6",
"formula_anonymous": "ABCD6",
"energy": -190.65456283,
"energy_per_atom": -5.295960078611111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -179.56656283,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.9840935,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:04.394000Z",
"spacegroup": 62
},
{
"id": "mp-1209296",
"created_at": "2022-09-04T14:47:31.491360Z",
"structure_string": "Rb2 Al2 Fe4 F4\n1.0\n6.978011 0.000000 0.000000\n0.000000 6.978011 0.000000\n0.000000 0.000000 6.708840\nRb Al Fe F\n2 2 4 4\ndirect\n0.500000 0.000000 0.500000 Rb\n0.000000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.000000 Al\n0.730698 0.230698 0.000000 Fe\n0.269302 0.769302 0.000000 Fe\n0.230698 0.269302 0.000000 Fe\n0.769302 0.730698 0.000000 Fe\n0.000000 0.000000 0.273071 F\n0.000000 0.000000 0.726929 F\n0.500000 0.500000 0.726929 F\n0.500000 0.500000 0.273071 F\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Rb",
"Al",
"Fe",
"F"
],
"chemical_system": "Al-F-Fe-Rb",
"density": 2.664988059983662,
"density_atomic": 0.036734193736969255,
"volume": 326.67111427365325,
"volume_molar": 16.393828603183206,
"formula_full": "Rb2 Al2 Fe4 F4",
"formula_reduced": "RbAlFe2F2",
"formula_anonymous": "ABC2D2",
"energy": -58.05953437,
"energy_per_atom": -4.838294530833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.18753437,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.3005918,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:13.372000Z",
"spacegroup": 127
},
{
"id": "mp-1193778",
"created_at": "2022-09-04T14:42:09.089608Z",
"structure_string": "Rb2 Al2 H16 N8\n1.0\n0.000000 0.000000 5.774480\n7.744466 0.000000 0.000000\n0.000000 7.744466 0.000000\nRb Al H N\n2 2 16 8\ndirect\n0.277102 0.750000 0.750000 Rb\n0.722898 0.250000 0.250000 Rb\n0.000000 0.250000 0.750000 Al\n0.000000 0.750000 0.250000 Al\n0.367680 0.592711 0.184556 H\n0.367680 0.907289 0.315444 H\n0.367680 0.184556 0.907289 H\n0.367680 0.315444 0.592711 H\n0.632320 0.407289 0.815444 H\n0.632320 0.092711 0.684556 H\n0.632320 0.815444 0.092711 H\n0.632320 0.684556 0.407289 H\n0.160489 0.490427 0.083831 H\n0.160489 0.009573 0.416169 H\n0.160489 0.083831 0.009573 H\n0.160489 0.416169 0.490427 H\n0.839511 0.509573 0.916169 H\n0.839511 0.990427 0.583831 H\n0.839511 0.916169 0.990427 H\n0.839511 0.583831 0.509573 H\n0.208115 0.608194 0.130680 N\n0.208115 0.891806 0.369320 N\n0.208115 0.130680 0.891806 N\n0.208115 0.369320 0.608194 N\n0.791885 0.391806 0.869320 N\n0.791885 0.108194 0.630680 N\n0.791885 0.869320 0.108194 N\n0.791885 0.630680 0.391806 N\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Rb",
"Al",
"H",
"N"
],
"chemical_system": "Al-H-N-Rb",
"density": 1.6928775245090355,
"density_atomic": 0.08084668089292196,
"volume": 346.3345642733908,
"volume_molar": 7.448841057527239,
"formula_full": "Rb2 Al2 H16 N8",
"formula_reduced": "RbAl(H2N)4",
"formula_anonymous": "ABC4D8",
"energy": -147.26615709,
"energy_per_atom": -5.259505610357143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -144.37815709,
"band_gap": 2.6557,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011793,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:31.529000Z",
"spacegroup": 85
},
{
"id": "mp-1210712",
"created_at": "2022-09-04T14:40:20.348719Z",
"structure_string": "Rb8 Al4 H16 N8\n1.0\n0.000000 0.000000 8.660729\n9.190237 0.000000 0.000000\n0.000000 9.190237 0.000000\nRb Al H N\n8 4 16 8\ndirect\n0.354604 0.203490 0.086584 Rb\n0.354604 0.796510 0.913416 Rb\n0.354604 0.413416 0.703490 Rb\n0.645396 0.296510 0.413416 Rb\n0.354604 0.586584 0.296510 Rb\n0.645396 0.703490 0.586584 Rb\n0.645396 0.086584 0.796510 Rb\n0.645396 0.913416 0.203490 Rb\n0.000000 0.250000 0.750000 Al\n0.000000 0.750000 0.250000 Al\n0.000000 0.750000 0.750000 Al\n0.000000 0.250000 0.250000 Al\n0.191412 0.648647 0.562040 H\n0.191412 0.351353 0.437960 H\n0.191412 0.937960 0.148647 H\n0.808588 0.851353 0.937960 H\n0.191412 0.062040 0.851353 H\n0.808588 0.148647 0.062040 H\n0.808588 0.562040 0.351353 H\n0.808588 0.437960 0.648647 H\n0.264674 0.069730 0.693574 H\n0.264674 0.930270 0.306426 H\n0.264674 0.806426 0.569730 H\n0.735326 0.430270 0.806426 H\n0.264674 0.193574 0.430270 H\n0.735326 0.569730 0.193574 H\n0.735326 0.693574 0.930270 H\n0.735326 0.306426 0.069730 H\n0.280547 0.113210 0.796166 N\n0.280547 0.886791 0.203834 N\n0.280547 0.703834 0.613209 N\n0.719453 0.386790 0.703834 N\n0.280547 0.296166 0.386790 N\n0.719453 0.613209 0.296166 N\n0.719453 0.796166 0.886791 N\n0.719453 0.203834 0.113210 N\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Rb",
"Al",
"H",
"N"
],
"chemical_system": "Al-H-N-Rb",
"density": 2.0881315627227193,
"density_atomic": 0.04921467583736607,
"volume": 731.4891216385322,
"volume_molar": 12.236473485877786,
"formula_full": "Rb8 Al4 H16 N8",
"formula_reduced": "Rb2Al(H2N)2",
"formula_anonymous": "AB2C2D4",
"energy": -147.06830731,
"energy_per_atom": -4.085230758611111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -144.18030731,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.0866376,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.571000Z",
"spacegroup": 85
},
{
"id": "mp-1251539",
"created_at": "2022-09-04T14:39:24.670650Z",
"structure_string": "Rb2 Al2 H16 N8\n1.0\n7.686951 0.000000 0.000000\n0.000000 7.686951 0.000000\n0.000000 0.000000 5.126633\nRb Al H N\n2 2 16 8\ndirect\n0.250000 0.250000 0.576613 Rb\n0.750000 0.750000 0.423387 Rb\n0.250000 0.750000 0.000000 Al\n0.750000 0.250000 0.000000 Al\n0.416349 0.484130 0.171554 H\n0.128662 0.613827 0.593723 H\n0.015870 0.416349 0.171554 H\n0.113827 0.871338 0.406276 H\n0.386173 0.628662 0.406276 H\n0.484130 0.083651 0.171554 H\n0.371338 0.886173 0.593723 H\n0.083651 0.015870 0.171554 H\n0.916349 0.984130 0.828446 H\n0.628662 0.113827 0.406276 H\n0.515870 0.916349 0.828446 H\n0.613827 0.371338 0.593723 H\n0.886173 0.128662 0.593723 H\n0.984130 0.583651 0.828446 H\n0.871338 0.386173 0.406276 H\n0.583651 0.515870 0.828446 H\n0.416414 0.838004 0.767063 N\n0.338004 0.583586 0.232937 N\n0.161996 0.916414 0.232937 N\n0.083586 0.661996 0.767063 N\n0.916414 0.338004 0.232937 N\n0.838004 0.083586 0.767063 N\n0.661996 0.416414 0.767063 N\n0.583586 0.161996 0.232937 N\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Rb",
"Al",
"H",
"N"
],
"chemical_system": "Al-H-N-Rb",
"density": 1.935445387790214,
"density_atomic": 0.09243098415978637,
"volume": 302.92872303075467,
"volume_molar": 6.515283608350923,
"formula_full": "Rb2 Al2 H16 N8",
"formula_reduced": "RbAl(H2N)4",
"formula_anonymous": "ABC4D8",
"energy": -147.22075523,
"energy_per_atom": -5.257884115357143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -144.33275523,
"band_gap": 2.9469000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0006646,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.348000Z",
"spacegroup": 85
},
{
"id": "mp-1237686",
"created_at": "2022-09-04T14:48:09.368222Z",
"structure_string": "Rb8 Al4 H16 N8\n1.0\n11.602421 0.000000 0.000000\n0.000000 11.602421 0.000000\n0.000000 0.000000 5.661742\nRb Al H N\n8 4 16 8\ndirect\n0.991747 0.244573 0.404068 Rb\n0.008253 0.755427 0.404068 Rb\n0.744573 0.508253 0.404068 Rb\n0.508253 0.255427 0.595932 Rb\n0.255427 0.491747 0.404068 Rb\n0.491747 0.744573 0.595932 Rb\n0.755427 0.991747 0.595932 Rb\n0.244573 0.008253 0.595932 Rb\n0.750000 0.250000 0.000000 Al\n0.250000 0.750000 0.000000 Al\n0.750000 0.750000 0.000000 Al\n0.250000 0.250000 0.000000 Al\n0.498653 0.533228 0.201410 H\n0.501347 0.466772 0.201410 H\n0.033228 0.001347 0.201410 H\n0.001347 0.966772 0.798590 H\n0.966772 0.998653 0.201410 H\n0.998653 0.033228 0.798590 H\n0.466772 0.498653 0.798590 H\n0.533228 0.501347 0.798590 H\n0.605142 0.077306 0.124483 H\n0.394858 0.922694 0.124483 H\n0.577306 0.894858 0.124483 H\n0.894858 0.422694 0.875517 H\n0.422694 0.105142 0.124483 H\n0.105142 0.577306 0.875517 H\n0.922694 0.605142 0.875517 H\n0.077306 0.394858 0.875517 H\n0.573904 0.054673 0.955611 N\n0.426096 0.945327 0.955611 N\n0.554673 0.926096 0.955611 N\n0.926096 0.445327 0.044389 N\n0.445327 0.073904 0.955611 N\n0.073904 0.554673 0.044389 N\n0.945327 0.573904 0.044389 N\n0.054673 0.426096 0.044389 N\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Rb",
"Al",
"H",
"N"
],
"chemical_system": "Al-H-N-Rb",
"density": 2.0040955081912206,
"density_atomic": 0.04723405006825685,
"volume": 762.1620409000968,
"volume_molar": 12.74957525619239,
"formula_full": "Rb8 Al4 H16 N8",
"formula_reduced": "Rb2Al(H2N)2",
"formula_anonymous": "AB2C2D4",
"energy": -131.76033985,
"energy_per_atom": -3.660009440277778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -128.87233985,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0184943,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:34.253000Z",
"spacegroup": 85
},
{
"id": "mp-24515",
"created_at": "2022-09-04T14:42:05.875895Z",
"structure_string": "Rb2 Al2 H16 N8\n1.0\n9.123054 0.000000 0.000000\n0.000000 9.123054 0.000000\n0.000000 0.000000 4.548474\nRb Al H N\n2 2 16 8\ndirect\n0.500000 0.000000 0.861771 Rb\n0.000000 0.500000 0.138229 Rb\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.000000 Al\n0.226822 0.217464 0.977113 H\n0.717464 0.273178 0.977113 H\n0.282536 0.726822 0.977113 H\n0.773178 0.782536 0.977113 H\n0.273178 0.282536 0.022887 H\n0.782536 0.226822 0.022887 H\n0.217464 0.773178 0.022887 H\n0.726822 0.717464 0.022887 H\n0.645561 0.401843 0.420659 H\n0.901843 0.854439 0.420659 H\n0.098157 0.145561 0.420659 H\n0.354439 0.598157 0.420659 H\n0.145561 0.901843 0.579341 H\n0.401843 0.354439 0.579341 H\n0.598157 0.645561 0.579341 H\n0.854439 0.098157 0.579341 H\n0.337552 0.520402 0.256821 N\n0.020402 0.162448 0.256821 N\n0.979598 0.837552 0.256821 N\n0.662448 0.479598 0.256821 N\n0.162448 0.979598 0.743178 N\n0.479598 0.337552 0.743178 N\n0.520402 0.662448 0.743178 N\n0.837552 0.020402 0.743178 N\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Rb",
"Al",
"H",
"N"
],
"chemical_system": "Al-H-N-Rb",
"density": 1.5487280635383234,
"density_atomic": 0.07396254113486962,
"volume": 378.5700108510659,
"volume_molar": 8.142149617356594,
"formula_full": "Rb2 Al2 H16 N8",
"formula_reduced": "RbAl(H2N)4",
"formula_anonymous": "ABC4D8",
"energy": -126.50226654,
"energy_per_atom": -4.517938090714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -123.61426654,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0001666,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:32.446000Z",
"spacegroup": 85
},
{
"id": "mp-762197",
"created_at": "2022-09-04T14:48:31.112652Z",
"structure_string": "Rb2 Al2 H16 N8\n1.0\n7.979233 0.000000 0.000000\n0.000000 7.979233 0.000000\n0.000000 0.000000 5.134095\nRb Al H N\n2 2 16 8\ndirect\n0.000000 0.500000 0.624042 Rb\n0.500000 0.000000 0.375958 Rb\n0.500000 0.500000 0.000000 Al\n0.000000 0.000000 0.000000 Al\n0.214364 0.526675 0.140581 H\n0.459719 0.329894 0.604468 H\n0.026675 0.285636 0.140581 H\n0.670106 0.459719 0.395532 H\n0.329894 0.540281 0.395532 H\n0.973325 0.714364 0.140581 H\n0.540281 0.670106 0.604468 H\n0.785636 0.473325 0.140581 H\n0.714364 0.026675 0.859419 H\n0.959719 0.829894 0.395532 H\n0.526675 0.785636 0.859419 H\n0.170106 0.959719 0.604468 H\n0.829894 0.040281 0.604468 H\n0.473325 0.214364 0.859419 H\n0.040281 0.170106 0.395532 H\n0.285636 0.973325 0.859419 H\n0.472082 0.683746 0.773127 N\n0.316254 0.472082 0.226873 N\n0.683746 0.527918 0.226873 N\n0.527918 0.316254 0.773127 N\n0.972082 0.183746 0.226873 N\n0.816254 0.972082 0.773127 N\n0.183746 0.027918 0.773127 N\n0.027918 0.816254 0.226873 N\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Rb",
"Al",
"H",
"N"
],
"chemical_system": "Al-H-N-Rb",
"density": 1.7936395888953975,
"density_atomic": 0.08565877057313603,
"volume": 326.87837815852623,
"volume_molar": 7.030384302396981,
"formula_full": "Rb2 Al2 H16 N8",
"formula_reduced": "RbAl(H2N)4",
"formula_anonymous": "ABC4D8",
"energy": -145.37976733,
"energy_per_atom": -5.192134547499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -142.49176733,
"band_gap": 2.5643,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002676,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:56.841000Z",
"spacegroup": 85
}
]
}