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=chemical_system&page=10169",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=chemical_system&page=10167",
"results": [
{
"id": "mp-976856",
"created_at": "2022-09-04T14:43:11.209226Z",
"structure_string": "Na1 Mg3\n1.0\n4.673527 0.000000 0.000000\n0.000000 4.673527 0.000000\n0.000000 0.000000 4.673527\nNa Mg\n1 3\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Na",
"Mg"
],
"chemical_system": "Mg-Na",
"density": 1.560109330389898,
"density_atomic": 0.039185529822460534,
"volume": 102.07849729537821,
"volume_molar": 15.368276982051173,
"formula_full": "Na1 Mg3",
"formula_reduced": "NaMg3",
"formula_anonymous": "AB3",
"energy": -5.71149513,
"energy_per_atom": -1.4278737825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -5.71149513,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.22e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:05.483000Z",
"spacegroup": 221
},
{
"id": "mp-1016219",
"created_at": "2022-09-04T14:45:55.270790Z",
"structure_string": "Na1 Mg3\n1.0\n3.163250 0.000000 0.000000\n0.000000 5.434425 0.000000\n0.000000 0.000000 5.909100\nNa Mg\n1 3\ndirect\n0.500000 0.000000 0.160262 Na\n0.000000 0.000000 0.661411 Mg\n0.000000 0.500000 0.349921 Mg\n0.500000 0.500000 0.828407 Mg\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Na",
"Mg"
],
"chemical_system": "Mg-Na",
"density": 1.56776457344927,
"density_atomic": 0.039377807856671276,
"volume": 101.58005784779438,
"volume_molar": 15.29323516920901,
"formula_full": "Na1 Mg3",
"formula_reduced": "NaMg3",
"formula_anonymous": "AB3",
"energy": -5.76551477,
"energy_per_atom": -1.4413786925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -5.76551477,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002797,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:16.016000Z",
"spacegroup": 25
},
{
"id": "mp-974313",
"created_at": "2022-09-04T14:42:18.832293Z",
"structure_string": "Na2 Mg6\n1.0\n3.303747 -5.722257 0.000000\n3.303747 5.722257 0.000000\n0.000000 0.000000 5.375889\nNa Mg\n2 6\ndirect\n0.666667 0.333333 0.250000 Na\n0.333333 0.666667 0.750000 Na\n0.162646 0.325293 0.250000 Mg\n0.162646 0.837354 0.250000 Mg\n0.674707 0.837354 0.250000 Mg\n0.325293 0.162646 0.750000 Mg\n0.837354 0.162646 0.750000 Mg\n0.837354 0.674707 0.750000 Mg\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Na",
"Mg"
],
"chemical_system": "Mg-Na",
"density": 1.5669851058966195,
"density_atomic": 0.03935822983836509,
"volume": 203.26117391087206,
"volume_molar": 15.300842504176392,
"formula_full": "Na2 Mg6",
"formula_reduced": "NaMg3",
"formula_anonymous": "AB3",
"energy": -11.4494092,
"energy_per_atom": -1.43117615,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.4494092,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000202,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:48.206000Z",
"spacegroup": 194
},
{
"id": "mp-976768",
"created_at": "2022-09-04T14:39:20.364975Z",
"structure_string": "Na1 Mg3\n1.0\n-2.359671 2.359671 4.549344\n2.359671 -2.359671 4.549344\n2.359671 2.359671 -4.549344\nNa Mg\n1 3\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.000000 Mg\n0.750000 0.250000 0.500000 Mg\n0.250000 0.750000 0.500000 Mg\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Na",
"Mg"
],
"chemical_system": "Mg-Na",
"density": 1.571728844072532,
"density_atomic": 0.039477379112163556,
"volume": 101.32384899805929,
"volume_molar": 15.254662025282451,
"formula_full": "Na1 Mg3",
"formula_reduced": "NaMg3",
"formula_anonymous": "AB3",
"energy": -5.74281483,
"energy_per_atom": -1.4357037075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -5.74281483,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000197,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.519000Z",
"spacegroup": 139
},
{
"id": "mp-1186271",
"created_at": "2022-09-04T14:46:23.331784Z",
"structure_string": "Na1 Mg149\n1.0\n13.825210 -7.982007 0.000000\n0.000000 15.964013 0.000000\n0.000000 0.000000 15.666809\nNa Mg\n1 149\ndirect\n-0.000001 -0.000000 0.000000 Na\n0.799883 0.200119 0.000000 Mg\n0.400237 0.200119 0.000000 Mg\n0.600146 0.200294 0.000000 Mg\n0.001212 0.203543 0.000000 Mg\n0.202332 0.203543 0.000000 Mg\n0.799707 0.399853 0.000000 Mg\n0.600146 0.399852 0.000000 Mg\n0.400657 0.400887 0.000000 Mg\n0.000230 0.400888 0.000000 Mg\n0.200970 0.401942 0.000000 Mg\n0.000230 0.599341 0.000000 Mg\n0.599112 0.599343 0.000000 Mg\n0.799883 0.599763 0.000000 Mg\n0.399757 0.600243 0.000000 Mg\n0.200484 0.600242 0.000000 Mg\n0.001212 0.797668 0.000000 Mg\n0.796457 0.797670 0.000000 Mg\n0.598058 0.799029 0.000000 Mg\n0.200970 0.799029 0.000000 Mg\n0.399757 0.799514 0.000000 Mg\n0.202332 0.998788 0.000000 Mg\n0.796457 0.998787 0.000000 Mg\n0.400657 0.999770 0.000000 Mg\n0.599112 0.999769 0.000000 Mg\n0.265301 0.132651 0.165981 Mg\n0.867350 0.132651 0.165980 Mg\n0.867350 0.734699 0.165980 Mg\n0.666667 0.333333 0.166492 Mg\n0.666916 0.133142 0.166634 Mg\n0.466228 0.133143 0.166635 Mg\n0.466228 0.333085 0.166635 Mg\n0.866857 0.333085 0.166635 Mg\n0.866857 0.533771 0.166635 Mg\n0.666916 0.533773 0.166634 Mg\n0.466604 0.533395 0.167141 Mg\n0.066789 0.533395 0.167141 Mg\n0.466604 0.933210 0.167141 Mg\n0.266961 0.533922 0.167171 Mg\n0.266961 0.733039 0.167171 Mg\n0.466076 0.733039 0.167171 Mg\n0.267249 0.334547 0.167294 Mg\n0.067296 0.334546 0.167294 Mg\n0.067296 0.732751 0.167294 Mg\n0.665454 0.732751 0.167294 Mg\n0.665454 0.932703 0.167294 Mg\n0.267249 0.932703 0.167294 Mg\n0.067703 0.135405 0.168971 Mg\n0.067703 0.932297 0.168971 Mg\n0.864595 0.932297 0.168971 Mg\n0.400062 0.200030 0.332991 Mg\n0.799970 0.200030 0.332991 Mg\n0.799970 0.599940 0.332991 Mg\n0.600103 0.200206 0.333183 Mg\n0.799794 0.399897 0.333183 Mg\n0.600103 0.399897 0.333183 Mg\n0.000000 0.000000 0.333390 Mg\n0.599716 0.000192 0.333705 Mg\n0.400475 0.000190 0.333705 Mg\n0.999809 0.400284 0.333704 Mg\n0.400475 0.400284 0.333705 Mg\n0.599716 0.599524 0.333705 Mg\n0.999809 0.599525 0.333704 Mg\n0.399991 0.600009 0.333758 Mg\n0.200019 0.600009 0.333758 Mg\n0.399991 0.799983 0.333758 Mg\n0.200203 0.400405 0.333837 Mg\n0.599593 0.799797 0.333839 Mg\n0.200203 0.799797 0.333837 Mg\n0.799453 0.000117 0.333851 Mg\n0.200663 0.000116 0.333850 Mg\n0.200663 0.200548 0.333850 Mg\n0.999884 0.200548 0.333851 Mg\n0.799453 0.799336 0.333851 Mg\n0.999884 0.799336 0.333851 Mg\n0.066765 0.133530 0.500000 Mg\n0.866476 0.133523 0.500000 Mg\n0.267048 0.133524 0.500000 Mg\n0.466928 0.133723 0.500000 Mg\n0.666796 0.133724 0.500000 Mg\n0.866277 0.333203 0.500000 Mg\n0.466928 0.333204 0.500000 Mg\n0.666668 0.333333 0.500000 Mg\n0.066926 0.333779 0.500000 Mg\n0.266852 0.333778 0.500000 Mg\n0.866277 0.533073 0.500000 Mg\n0.666796 0.533073 0.500000 Mg\n0.466610 0.533391 0.500000 Mg\n0.066781 0.533391 0.500000 Mg\n0.266835 0.533670 0.500000 Mg\n0.866476 0.732953 0.500000 Mg\n0.666222 0.733148 0.500000 Mg\n0.066926 0.733147 0.500000 Mg\n0.266835 0.733165 0.500000 Mg\n0.466330 0.733166 0.500000 Mg\n0.666222 0.933075 0.500000 Mg\n0.266852 0.933074 0.500000 Mg\n0.466610 0.933219 0.500000 Mg\n0.866472 0.933236 0.500000 Mg\n0.066765 0.933235 0.500000 Mg\n0.799453 0.000117 0.666149 Mg\n0.200663 0.000116 0.666150 Mg\n0.200663 0.200548 0.666150 Mg\n0.999884 0.200548 0.666149 Mg\n0.799453 0.799336 0.666149 Mg\n0.999884 0.799336 0.666149 Mg\n0.200203 0.400405 0.666163 Mg\n0.599593 0.799797 0.666161 Mg\n0.200203 0.799797 0.666163 Mg\n0.399991 0.600009 0.666242 Mg\n0.200019 0.600009 0.666242 Mg\n0.399991 0.799983 0.666242 Mg\n0.599716 0.000192 0.666295 Mg\n0.400475 0.000190 0.666295 Mg\n0.999809 0.400284 0.666296 Mg\n0.400475 0.400284 0.666295 Mg\n0.599716 0.599524 0.666295 Mg\n0.999809 0.599525 0.666296 Mg\n0.000000 0.000000 0.666610 Mg\n0.600103 0.200206 0.666817 Mg\n0.799794 0.399897 0.666817 Mg\n0.600103 0.399897 0.666817 Mg\n0.400062 0.200030 0.667009 Mg\n0.799970 0.200030 0.667009 Mg\n0.799970 0.599940 0.667009 Mg\n0.067703 0.135405 0.831029 Mg\n0.067703 0.932297 0.831029 Mg\n0.864595 0.932297 0.831029 Mg\n0.267249 0.334547 0.832706 Mg\n0.067296 0.334546 0.832706 Mg\n0.067296 0.732751 0.832706 Mg\n0.665454 0.732751 0.832706 Mg\n0.665454 0.932703 0.832706 Mg\n0.267249 0.932703 0.832706 Mg\n0.266961 0.533922 0.832830 Mg\n0.266961 0.733039 0.832830 Mg\n0.466076 0.733039 0.832830 Mg\n0.466604 0.533395 0.832859 Mg\n0.066789 0.533395 0.832859 Mg\n0.466604 0.933210 0.832859 Mg\n0.666916 0.133142 0.833366 Mg\n0.466228 0.133143 0.833365 Mg\n0.466228 0.333085 0.833365 Mg\n0.866857 0.333085 0.833365 Mg\n0.866857 0.533771 0.833365 Mg\n0.666916 0.533773 0.833366 Mg\n0.666667 0.333333 0.833508 Mg\n0.265301 0.132651 0.834020 Mg\n0.867350 0.132651 0.834021 Mg\n0.867350 0.734699 0.834021 Mg\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Na",
"Mg"
],
"chemical_system": "Mg-Na",
"density": 1.7501888808713693,
"density_atomic": 0.043380734468128054,
"volume": 3457.756117757882,
"volume_molar": 13.8820627032594,
"formula_full": "Na1 Mg149",
"formula_reduced": "NaMg149",
"formula_anonymous": "AB149",
"energy": -243.33044247,
"energy_per_atom": -1.6222029498000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -243.33044247,
"band_gap": 0.5468999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0209542,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:29.983000Z",
"spacegroup": 187
},
{
"id": "mp-1023499",
"created_at": "2022-09-04T14:42:22.334901Z",
"structure_string": "Na1 Mg15\n1.0\n3.221975 -5.580625 0.000000\n3.221975 5.580625 0.000000\n0.000000 0.000000 10.392458\nNa Mg\n1 15\ndirect\n0.000000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Mg\n0.000970 0.500485 0.500000 Mg\n0.999942 0.499971 0.000000 Mg\n0.499515 0.500485 0.500000 Mg\n0.500029 0.499971 0.000000 Mg\n0.499515 0.999030 0.500000 Mg\n0.500029 0.000058 0.000000 Mg\n0.167335 0.334670 0.247426 Mg\n0.167335 0.334670 0.752574 Mg\n0.167335 0.832665 0.247426 Mg\n0.167335 0.832665 0.752574 Mg\n0.665330 0.832665 0.247426 Mg\n0.665330 0.832665 0.752574 Mg\n0.666667 0.333333 0.250230 Mg\n0.666667 0.333333 0.749770 Mg\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Na",
"Mg"
],
"chemical_system": "Mg-Na",
"density": 1.7220276034311974,
"density_atomic": 0.042812116873542805,
"volume": 373.72597218820874,
"volume_molar": 14.066440063657739,
"formula_full": "Na1 Mg15",
"formula_reduced": "NaMg15",
"formula_anonymous": "AB15",
"energy": -24.84018488,
"energy_per_atom": -1.552511555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.84018488,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.004251,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.791000Z",
"spacegroup": 187
},
{
"id": "mp-1026671",
"created_at": "2022-09-04T14:47:44.883505Z",
"structure_string": "Na1 Mg14 Nb1\n1.0\n6.382929 -0.076214 0.000000\n-3.257468 5.642099 0.000000\n0.000000 0.000000 10.131996\nNa Mg Nb\n1 14 1\ndirect\n0.168094 0.334047 0.125000 Na\n0.168883 0.334441 0.625000 Mg\n0.167329 0.833664 0.625000 Mg\n0.664145 0.335769 0.125000 Mg\n0.666645 0.334579 0.625000 Mg\n0.664145 0.828375 0.125000 Mg\n0.666645 0.832065 0.625000 Mg\n0.328423 0.154244 0.371113 Mg\n0.328423 0.154244 0.878887 Mg\n0.328423 0.674180 0.371113 Mg\n0.328423 0.674180 0.878887 Mg\n0.828567 0.164284 0.376692 Mg\n0.828567 0.164284 0.873308 Mg\n0.843334 0.671668 0.368519 Mg\n0.843334 0.671668 0.881481 Mg\n0.176620 0.838309 0.125000 Nb\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Na",
"Mg",
"Nb"
],
"chemical_system": "Mg-Na-Nb",
"density": 2.0903581499148465,
"density_atomic": 0.044153845406792805,
"volume": 362.3693441101394,
"volume_molar": 13.638994983375854,
"formula_full": "Na1 Mg14 Nb1",
"formula_reduced": "NaMg14Nb",
"formula_anonymous": "ABC14",
"energy": -31.78835326,
"energy_per_atom": -1.98677207875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.78835326,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2671663,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:16.595000Z",
"spacegroup": 38
},
{
"id": "mp-1026670",
"created_at": "2022-09-04T14:39:58.551284Z",
"structure_string": "Na1 Mg14 Nb1\n1.0\n6.443884 0.000000 0.000000\n-3.221942 5.580567 -0.000000\n-0.000000 -0.000000 10.045018\nNa Mg Nb\n1 14 1\ndirect\n0.166667 0.333333 0.125000 Na\n0.169581 0.834790 0.125000 Mg\n0.168433 0.834216 0.625000 Mg\n0.665210 0.330419 0.125000 Mg\n0.665784 0.331567 0.625000 Mg\n0.665210 0.834790 0.125000 Mg\n0.665784 0.834216 0.625000 Mg\n0.330383 0.169617 0.383170 Mg\n0.330383 0.169617 0.866830 Mg\n0.330383 0.660768 0.383170 Mg\n0.330383 0.660768 0.866830 Mg\n0.839232 0.169617 0.383170 Mg\n0.839232 0.169617 0.866830 Mg\n0.833333 0.666667 0.374999 Mg\n0.833333 0.666667 0.875001 Mg\n0.166667 0.333333 0.625000 Nb\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Na",
"Mg",
"Nb"
],
"chemical_system": "Mg-Na-Nb",
"density": 2.0969853294554377,
"density_atomic": 0.04429382881630099,
"volume": 361.2241349998555,
"volume_molar": 13.595891167989826,
"formula_full": "Na1 Mg14 Nb1",
"formula_reduced": "NaMg14Nb",
"formula_anonymous": "ABC14",
"energy": -32.1497357,
"energy_per_atom": -2.00935848125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.1497357,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.260000Z",
"spacegroup": 187
},
{
"id": "mp-1017347",
"created_at": "2022-09-04T14:45:43.504631Z",
"structure_string": "Na1 Mg6 Nb1\n1.0\n4.443609 -4.448986 0.000000\n4.443609 4.448986 0.000000\n0.000000 0.000000 4.522066\nNa Mg Nb\n1 6 1\ndirect\n0.870328 0.129672 0.500000 Na\n0.371489 0.123035 0.500000 Mg\n0.876965 0.628511 0.500000 Mg\n0.141740 0.389197 0.000000 Mg\n0.610803 0.858260 0.000000 Mg\n0.607847 0.392153 0.000000 Mg\n0.143968 0.856032 0.000000 Mg\n0.376865 0.623135 0.500000 Nb\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Na",
"Mg",
"Nb"
],
"chemical_system": "Mg-Na-Nb",
"density": 2.4307060608385695,
"density_atomic": 0.04474311516791851,
"volume": 178.79845804156525,
"volume_molar": 13.459368524965749,
"formula_full": "Na1 Mg6 Nb1",
"formula_reduced": "NaMg6Nb",
"formula_anonymous": "ABC6",
"energy": -19.63579604,
"energy_per_atom": -2.454474505,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.63579604,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.3555204,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:12.579000Z",
"spacegroup": 38
},
{
"id": "mp-1099340",
"created_at": "2022-09-04T14:44:13.573802Z",
"structure_string": "Na1 Mg6 Nb1\n1.0\n3.199799 -5.457611 0.000000\n3.199799 5.457611 0.000000\n0.000000 0.000000 5.107442\nNa Mg Nb\n1 6 1\ndirect\n0.834709 0.165291 0.000000 Na\n0.824099 0.644067 0.000000 Mg\n0.355933 0.175901 0.000000 Mg\n0.333560 0.666440 0.000000 Mg\n0.666655 0.832133 0.500000 Mg\n0.167867 0.333345 0.500000 Mg\n0.163035 0.836965 0.500000 Mg\n0.654142 0.345858 0.500000 Nb\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Na",
"Mg",
"Nb"
],
"chemical_system": "Mg-Na-Nb",
"density": 2.4363377703888145,
"density_atomic": 0.04484678061437399,
"volume": 178.3851569812771,
"volume_molar": 13.428256560449343,
"formula_full": "Na1 Mg6 Nb1",
"formula_reduced": "NaMg6Nb",
"formula_anonymous": "ABC6",
"energy": -18.88549527,
"energy_per_atom": -2.36068690875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.88549527,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.6486977,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:30.945000Z",
"spacegroup": 38
},
{
"id": "mp-1516482",
"created_at": "2022-09-04T14:39:27.407612Z",
"structure_string": "Na1 Pr1 Mg1 Nb1 O6\n1.0\n0.000000 -3.996488 -3.996488\n3.996488 -0.000000 -3.996488\n3.996488 -3.996488 0.000000\nNa Pr Mg Nb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Pr\n-0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Nb\n0.748689 0.251311 0.251311 O\n0.251311 0.748689 0.748689 O\n0.748689 0.251311 0.748689 O\n0.251311 0.748689 0.251311 O\n0.748689 0.748689 0.251311 O\n0.251311 0.251311 0.748689 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Na",
"Pr",
"Mg",
"Nb",
"O"
],
"chemical_system": "Mg-Na-Nb-O-Pr",
"density": 4.905079855717298,
"density_atomic": 0.0783311431313505,
"volume": 127.66314393282096,
"volume_molar": 7.688054226275878,
"formula_full": "Na1 Pr1 Mg1 Nb1 O6",
"formula_reduced": "NaPrMgNbO6",
"formula_anonymous": "ABCDE6",
"energy": -75.85135224,
"energy_per_atom": -7.585135224,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.72935224,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.249000Z",
"spacegroup": 216
},
{
"id": "mp-1210016",
"created_at": "2022-09-04T14:48:27.424206Z",
"structure_string": "Na2 Nd2 Mg2 W2 O12\n1.0\n5.589479 0.000000 0.000000\n0.000000 5.541722 0.000000\n0.000000 0.009430 7.949038\nNa Nd Mg W O\n2 2 2 2 12\ndirect\n0.499392 0.747083 0.500834 Na\n0.999392 0.252917 0.499166 Na\n0.443328 0.757946 0.000913 Nd\n0.943328 0.242054 0.999087 Nd\n0.981203 0.749482 0.742877 Mg\n0.481203 0.250518 0.257123 Mg\n0.985007 0.746207 0.262557 W\n0.485007 0.253793 0.737443 W\n0.272974 0.559251 0.279560 O\n0.772974 0.440749 0.720440 O\n0.004953 0.666081 0.006056 O\n0.504953 0.333919 0.993944 O\n0.964472 0.828693 0.488711 O\n0.464472 0.171307 0.511289 O\n0.697579 0.976986 0.806088 O\n0.197579 0.023014 0.193912 O\n0.717982 0.963884 0.193813 O\n0.217982 0.036116 0.806187 O\n0.784711 0.470676 0.276275 O\n0.284711 0.529324 0.723725 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Na",
"Nd",
"Mg",
"W",
"O"
],
"chemical_system": "Mg-Na-Nd-O-W",
"density": 6.357894457473221,
"density_atomic": 0.08122680260279226,
"volume": 246.22414472969146,
"volume_molar": 7.413982290364071,
"formula_full": "Na2 Nd2 Mg2 W2 O12",
"formula_reduced": "NaNdMgWO6",
"formula_anonymous": "ABCDE6",
"energy": -158.16503619,
"energy_per_atom": -7.908251809499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -141.04503619,
"band_gap": 3.7945,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.8e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:19.155000Z",
"spacegroup": 4
}
]
}