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=is_theoretical&page=54",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_theoretical&page=52",
"results": [
{
"id": "mp-18253",
"created_at": "2022-09-04T14:39:36.013958Z",
"structure_string": "Sr2 Ga8 O14\n1.0\n4.659598 6.825281 0.000000\n-4.659598 6.825281 0.000000\n0.000000 1.541169 5.567032\nSr Ga O\n2 8 14\ndirect\n0.310955 0.689045 0.750000 Sr\n0.689045 0.310955 0.250000 Sr\n0.755670 0.581072 0.699896 Ga\n0.418928 0.244330 0.800104 Ga\n0.244330 0.418928 0.300104 Ga\n0.581072 0.755670 0.199896 Ga\n0.057352 0.181392 0.741332 Ga\n0.818608 0.942648 0.758668 Ga\n0.181392 0.057352 0.241332 Ga\n0.942648 0.818608 0.258668 Ga\n0.033852 0.966148 0.750000 O\n0.966148 0.033852 0.250000 O\n0.875401 0.363997 0.853525 O\n0.636003 0.124600 0.646475 O\n0.124599 0.636003 0.146475 O\n0.363997 0.875401 0.353525 O\n0.335649 0.431211 0.558586 O\n0.568789 0.664351 0.941414 O\n0.749591 0.873040 0.093127 O\n0.126960 0.250409 0.406873 O\n0.250409 0.126960 0.906873 O\n0.873040 0.749591 0.593127 O\n0.431211 0.335649 0.058586 O\n0.664351 0.568789 0.441414 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Sr",
"Ga",
"O"
],
"chemical_system": "Ga-O-Sr",
"density": 4.487923184039294,
"density_atomic": 0.06777796761605626,
"volume": 354.09736886702575,
"volume_molar": 8.885100825261961,
"formula_full": "Sr2 Ga8 O14",
"formula_reduced": "SrGa4O7",
"formula_anonymous": "AB4C7",
"energy": -156.9347465,
"energy_per_atom": -6.538947770833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -147.3167465,
"band_gap": 2.4346,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0012787,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.067000Z",
"spacegroup": 15
},
{
"id": "mp-1190236",
"created_at": "2022-09-04T14:39:39.752569Z",
"structure_string": "La4 Ir14\n1.0\n13.269116 -2.714713 0.000000\n13.269116 2.714713 0.000000\n12.713716 0.000000 4.669104\nLa Ir\n4 14\ndirect\n0.949333 0.949333 0.949333 La\n0.050667 0.050667 0.050667 La\n0.852522 0.852522 0.852522 La\n0.147478 0.147478 0.147478 La\n0.500000 0.500000 0.500000 Ir\n0.722038 0.722038 0.722038 Ir\n0.277962 0.277962 0.277962 Ir\n0.612046 0.612046 0.612046 Ir\n0.387954 0.387954 0.387954 Ir\n0.500000 0.500000 0.000000 Ir\n0.000000 0.500000 0.500000 Ir\n0.500000 0.000000 0.500000 Ir\n0.392726 0.888672 0.392726 Ir\n0.392726 0.392726 0.888672 Ir\n0.888672 0.392726 0.392726 Ir\n0.607274 0.111328 0.607274 Ir\n0.607274 0.607274 0.111328 Ir\n0.111328 0.607274 0.607274 Ir\n",
"nsites": 18,
"nelements": 2,
"elements": [
"La",
"Ir"
],
"chemical_system": "Ir-La",
"density": 16.027154930944686,
"density_atomic": 0.0535109977142714,
"volume": 336.37945037229974,
"volume_molar": 11.254024438407908,
"formula_full": "La4 Ir14",
"formula_reduced": "La2Ir7",
"formula_anonymous": "A2B7",
"energy": -151.97843635000004,
"energy_per_atom": -8.44324646388889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -151.97843635000004,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.00222,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.421000Z",
"spacegroup": 166
},
{
"id": "mp-31198",
"created_at": "2022-09-04T14:39:37.643357Z",
"structure_string": "Er6 Ru4\n1.0\n3.765541 -6.522108 0.000000\n3.765541 6.522108 0.000000\n0.000000 0.000000 4.718610\nEr Ru\n6 4\ndirect\n0.695000 0.616221 0.250000 Er\n0.616221 0.921220 0.750000 Er\n0.921220 0.305000 0.250000 Er\n0.078780 0.695000 0.750000 Er\n0.305000 0.383779 0.750000 Er\n0.383779 0.078780 0.250000 Er\n0.666667 0.333333 0.750000 Ru\n0.333333 0.666667 0.250000 Ru\n0.000000 0.000000 0.500000 Ru\n0.000000 0.000000 0.000000 Ru\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Er",
"Ru"
],
"chemical_system": "Er-Ru",
"density": 10.08651411968852,
"density_atomic": 0.04314600146571473,
"volume": 231.7711876023167,
"volume_molar": 13.957587158535182,
"formula_full": "Er6 Ru4",
"formula_reduced": "Er3Ru2",
"formula_anonymous": "A2B3",
"energy": -67.60829047,
"energy_per_atom": -6.760829047,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.60829047,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008791,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:41.409000Z",
"spacegroup": 176
},
{
"id": "mp-10558",
"created_at": "2022-09-04T14:39:36.469694Z",
"structure_string": "La3 Nb2 N6\n1.0\n-2.052511 2.052511 10.074392\n2.052511 -2.052511 10.074392\n2.052511 2.052511 -10.074392\nLa Nb N\n3 2 6\ndirect\n0.000000 0.000000 0.000000 La\n0.820100 0.820100 0.000000 La\n0.179900 0.179900 0.000000 La\n0.398615 0.398615 0.000000 Nb\n0.601385 0.601385 0.000000 Nb\n0.084469 0.584469 0.500000 N\n0.584469 0.084469 0.500000 N\n0.915531 0.415531 0.500000 N\n0.415531 0.915531 0.500000 N\n0.698799 0.698799 0.000000 N\n0.301201 0.301201 0.000000 N\n",
"nsites": 11,
"nelements": 3,
"elements": [
"La",
"Nb",
"N"
],
"chemical_system": "La-N-Nb",
"density": 6.715582648630079,
"density_atomic": 0.06479520403070692,
"volume": 169.76565109335903,
"volume_molar": 9.294114973611418,
"formula_full": "La3 Nb2 N6",
"formula_reduced": "La3(NbN3)2",
"formula_anonymous": "A2B3C6",
"energy": -101.47422984,
"energy_per_atom": -9.224929985454546,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.30822984,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0024496,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:34.587000Z",
"spacegroup": 139
},
{
"id": "mp-28989",
"created_at": "2022-09-04T14:39:37.648524Z",
"structure_string": "Li10 Br1 N3\n1.0\n3.720569 -6.444215 0.000000\n3.720569 6.444215 0.000000\n0.000000 0.000000 3.878101\nLi Br N\n10 1 3\ndirect\n0.778332 0.556664 0.000000 Li\n0.443336 0.221668 0.000000 Li\n0.778332 0.221668 0.000000 Li\n0.167176 0.334351 0.000000 Li\n0.491649 0.508351 0.500000 Li\n0.016703 0.508351 0.500000 Li\n0.491649 0.983297 0.500000 Li\n0.333333 0.666667 0.000000 Li\n0.167176 0.832824 0.000000 Li\n0.665649 0.832824 0.000000 Li\n0.000000 0.000000 0.500000 Br\n0.491375 0.508625 0.000000 N\n0.491375 0.982749 0.000000 N\n0.017251 0.508625 0.000000 N\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Li",
"Br",
"N"
],
"chemical_system": "Br-Li-N",
"density": 1.7084921178654053,
"density_atomic": 0.07528345461978911,
"volume": 185.96383588805105,
"volume_molar": 7.999288542767022,
"formula_full": "Li10 Br1 N3",
"formula_reduced": "Li10BrN3",
"formula_anonymous": "AB3C10",
"energy": -55.02555886,
"energy_per_atom": -3.9303970614285713,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -53.40855886,
"band_gap": 1.3667,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002352,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:32.695000Z",
"spacegroup": 187
},
{
"id": "mp-1197197",
"created_at": "2022-09-04T14:39:37.728259Z",
"structure_string": "Th8 P16 H16 O64\n1.0\n8.756778 0.000000 0.000000\n0.000000 9.576940 0.000000\n0.000000 0.000000 19.532075\nTh P H O\n8 16 16 64\ndirect\n0.485814 0.866478 0.127626 Th\n0.985814 0.633522 0.872374 Th\n0.514186 0.366478 0.372374 Th\n0.014186 0.133522 0.627626 Th\n0.514186 0.133522 0.872374 Th\n0.014186 0.366478 0.127626 Th\n0.485814 0.633522 0.627626 Th\n0.985814 0.866478 0.372374 Th\n0.762830 0.095475 0.033460 P\n0.262830 0.404525 0.966540 P\n0.237170 0.595475 0.466540 P\n0.737170 0.904525 0.533460 P\n0.237170 0.904525 0.966540 P\n0.737170 0.595475 0.033460 P\n0.762830 0.404525 0.533460 P\n0.262830 0.095475 0.466540 P\n0.085501 0.986160 0.187263 P\n0.585501 0.513840 0.812737 P\n0.914499 0.486160 0.312737 P\n0.414499 0.013840 0.687263 P\n0.914499 0.013840 0.812737 P\n0.414499 0.486160 0.187263 P\n0.085501 0.513840 0.687263 P\n0.585501 0.986160 0.312737 P\n0.864507 0.992961 0.008281 H\n0.364507 0.507039 0.991719 H\n0.135493 0.492961 0.491719 H\n0.635493 0.007039 0.508281 H\n0.135493 0.007039 0.991719 H\n0.635493 0.492961 0.008281 H\n0.864507 0.507039 0.508281 H\n0.364507 0.992961 0.491719 H\n0.979158 0.918921 0.144273 H\n0.479158 0.581079 0.855727 H\n0.020842 0.418921 0.355727 H\n0.520842 0.081079 0.644273 H\n0.020842 0.081079 0.855727 H\n0.520842 0.418921 0.144273 H\n0.979158 0.581079 0.644273 H\n0.479158 0.918921 0.355727 H\n0.443088 0.122471 0.100448 O\n0.943088 0.377529 0.899552 O\n0.556912 0.622471 0.399552 O\n0.056912 0.877529 0.600448 O\n0.556912 0.877529 0.899552 O\n0.056912 0.622471 0.100448 O\n0.443088 0.377529 0.600448 O\n0.943088 0.122471 0.399552 O\n0.687960 0.740332 0.191526 O\n0.187960 0.759668 0.808474 O\n0.312040 0.240332 0.308474 O\n0.812040 0.259668 0.691526 O\n0.312040 0.259668 0.808474 O\n0.812040 0.240332 0.191526 O\n0.687960 0.759668 0.691526 O\n0.187960 0.740332 0.308474 O\n0.353054 0.873175 0.023411 O\n0.853054 0.626825 0.976589 O\n0.646946 0.373175 0.476589 O\n0.146946 0.126825 0.523411 O\n0.646946 0.126825 0.976589 O\n0.146946 0.373175 0.023411 O\n0.353054 0.626825 0.523411 O\n0.853054 0.873175 0.476589 O\n0.684932 0.021582 0.095233 O\n0.184932 0.478418 0.904767 O\n0.315068 0.521582 0.404767 O\n0.815068 0.978418 0.595233 O\n0.315068 0.978418 0.904767 O\n0.815068 0.521582 0.095233 O\n0.684932 0.478418 0.595233 O\n0.184932 0.021582 0.404767 O\n0.855715 0.222579 0.054838 O\n0.355715 0.277421 0.945162 O\n0.144285 0.722579 0.445162 O\n0.644285 0.777421 0.554838 O\n0.144285 0.777421 0.945162 O\n0.644285 0.722579 0.054838 O\n0.855715 0.277421 0.554838 O\n0.355715 0.222579 0.445162 O\n0.430600 0.644562 0.171623 O\n0.930600 0.855438 0.828377 O\n0.569400 0.144562 0.328377 O\n0.069400 0.355438 0.671623 O\n0.569400 0.355438 0.828377 O\n0.069400 0.144562 0.171623 O\n0.430600 0.855438 0.671623 O\n0.930600 0.644562 0.328377 O\n0.243792 0.934633 0.167198 O\n0.743792 0.565367 0.832802 O\n0.756208 0.434633 0.332802 O\n0.256208 0.065367 0.667198 O\n0.756208 0.065367 0.832802 O\n0.256208 0.434633 0.167198 O\n0.243792 0.565367 0.667198 O\n0.743792 0.934633 0.332802 O\n0.044039 0.952665 0.261831 O\n0.544039 0.547335 0.738169 O\n0.955961 0.452665 0.238169 O\n0.455961 0.047335 0.761831 O\n0.955961 0.047335 0.738169 O\n0.455961 0.452665 0.261831 O\n0.044039 0.547335 0.761831 O\n0.544039 0.952665 0.238169 O\n",
"nsites": 104,
"nelements": 4,
"elements": [
"Th",
"P",
"H",
"O"
],
"chemical_system": "H-O-P-Th",
"density": 3.4386029747167184,
"density_atomic": 0.06349124596001879,
"volume": 1638.0210913720307,
"volume_molar": 9.484993827010761,
"formula_full": "Th8 P16 H16 O64",
"formula_reduced": "ThP2(HO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -718.82837477,
"energy_per_atom": -6.911811295865385,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -674.86037477,
"band_gap": 0.4894,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 32.3385145,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:23.940000Z",
"spacegroup": 61
},
{
"id": "mp-606121",
"created_at": "2022-09-04T14:39:38.179357Z",
"structure_string": "Ce4 Bi10 Rh6\n1.0\n2.332441 -13.692382 0.000000\n2.332441 13.692382 0.000000\n0.000000 0.000000 7.577222\nCe Bi Rh\n4 10 6\ndirect\n0.474424 0.525576 0.240338 Ce\n0.170800 0.829200 0.273922 Ce\n0.829200 0.170800 0.773922 Ce\n0.525576 0.474424 0.740338 Ce\n0.404243 0.595757 0.615479 Bi\n0.289147 0.710853 0.490141 Bi\n0.710853 0.289147 0.990141 Bi\n0.121124 0.878876 0.748081 Bi\n0.295419 0.704581 0.061750 Bi\n0.953215 0.046785 0.908192 Bi\n0.704581 0.295419 0.561750 Bi\n0.878876 0.121124 0.248081 Bi\n0.046785 0.953215 0.408192 Bi\n0.595757 0.404243 0.115479 Bi\n0.776053 0.223947 0.279843 Rh\n0.603402 0.396598 0.492116 Rh\n0.049587 0.950413 0.025327 Rh\n0.223947 0.776053 0.779843 Rh\n0.950413 0.049587 0.525327 Rh\n0.396598 0.603402 0.992116 Rh\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ce",
"Bi",
"Rh"
],
"chemical_system": "Bi-Ce-Rh",
"density": 11.211448529625523,
"density_atomic": 0.04132380605950931,
"volume": 483.9825250171422,
"volume_molar": 14.57305445516726,
"formula_full": "Ce4 Bi10 Rh6",
"formula_reduced": "Ce2Bi5Rh3",
"formula_anonymous": "A2B3C5",
"energy": -115.8792694,
"energy_per_atom": -5.79396347,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -115.8792694,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0125437,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.185000Z",
"spacegroup": 36
},
{
"id": "mp-1191447",
"created_at": "2022-09-04T14:39:36.028369Z",
"structure_string": "Pr6 Al2 Ni2 S14\n1.0\n5.017108 -8.689885 0.000000\n5.017108 8.689885 0.000000\n0.000000 0.000000 6.056866\nPr Al Ni S\n6 2 2 14\ndirect\n0.769263 0.141515 0.242477 Pr\n0.372252 0.230737 0.242477 Pr\n0.858485 0.627748 0.242477 Pr\n0.230737 0.858485 0.742477 Pr\n0.627748 0.769263 0.742477 Pr\n0.141515 0.372252 0.742477 Pr\n0.666667 0.333333 0.665813 Al\n0.333333 0.666667 0.165813 Al\n0.000000 0.000000 0.019063 Ni\n0.000000 0.000000 0.519063 Ni\n0.861017 0.087257 0.787423 S\n0.226241 0.138983 0.787423 S\n0.912743 0.773759 0.787423 S\n0.138983 0.912743 0.287423 S\n0.773759 0.861017 0.287423 S\n0.087257 0.226241 0.287423 S\n0.902662 0.420654 0.519020 S\n0.517992 0.097338 0.519020 S\n0.579346 0.482008 0.519020 S\n0.097338 0.579346 0.019020 S\n0.482008 0.902662 0.019020 S\n0.420654 0.517992 0.019020 S\n0.666667 0.333333 0.032425 S\n0.333333 0.666667 0.532425 S\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Pr",
"Al",
"Ni",
"S"
],
"chemical_system": "Al-Ni-Pr-S",
"density": 4.608403065469654,
"density_atomic": 0.04544287517514915,
"volume": 528.135596779418,
"volume_molar": 13.252112100717744,
"formula_full": "Pr6 Al2 Ni2 S14",
"formula_reduced": "Pr3AlNiS7",
"formula_anonymous": "ABC3D7",
"energy": -149.95785894,
"energy_per_atom": -6.2482441225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -142.91585894,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0002868,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:40.623000Z",
"spacegroup": 173
},
{
"id": "mp-4574",
"created_at": "2022-09-04T14:39:37.496262Z",
"structure_string": "Yb2 Ta2 O8\n1.0\n5.583138 0.000000 0.000000\n0.000000 5.059176 0.000000\n0.000000 0.544894 5.501153\nYb Ta O\n2 2 8\ndirect\n0.773784 0.000000 0.750000 Yb\n0.226216 0.000000 0.250000 Yb\n0.711715 0.500000 0.250000 Ta\n0.288285 0.500000 0.750000 Ta\n0.561369 0.280587 0.015870 O\n0.561369 0.719413 0.484130 O\n0.438631 0.719413 0.984130 O\n0.438631 0.280587 0.515870 O\n0.081580 0.749429 0.597655 O\n0.081580 0.250571 0.902345 O\n0.918420 0.250571 0.402345 O\n0.918420 0.749429 0.097655 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Yb",
"Ta",
"O"
],
"chemical_system": "O-Ta-Yb",
"density": 8.93363931079538,
"density_atomic": 0.07722703685391823,
"volume": 155.38599548625777,
"volume_molar": 7.797969474591408,
"formula_full": "Yb2 Ta2 O8",
"formula_reduced": "YbTaO4",
"formula_anonymous": "ABC4",
"energy": -104.86334771999998,
"energy_per_atom": -8.738612309999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.36734772,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9993044,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.553000Z",
"spacegroup": 13
},
{
"id": "mp-19797",
"created_at": "2022-09-04T14:39:35.657361Z",
"structure_string": "Y4 Mn4 Ge4\n1.0\n4.098525 0.000000 0.000000\n0.000000 7.071727 0.000000\n0.000000 0.000000 8.031113\nY Mn Ge\n4 4 4\ndirect\n0.250000 0.525758 0.180661 Y\n0.750000 0.474242 0.819339 Y\n0.250000 0.025758 0.319339 Y\n0.750000 0.974242 0.680661 Y\n0.750000 0.368476 0.445980 Mn\n0.250000 0.131524 0.945980 Mn\n0.750000 0.868476 0.054020 Mn\n0.250000 0.631524 0.554020 Mn\n0.250000 0.274860 0.618820 Ge\n0.750000 0.225140 0.118820 Ge\n0.250000 0.774860 0.881180 Ge\n0.750000 0.725140 0.381180 Ge\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Y",
"Mn",
"Ge"
],
"chemical_system": "Ge-Mn-Y",
"density": 6.177402083532192,
"density_atomic": 0.05155282090291853,
"volume": 232.77096752082196,
"volume_molar": 11.681496093764817,
"formula_full": "Y4 Mn4 Ge4",
"formula_reduced": "YMnGe",
"formula_anonymous": "ABC",
"energy": -87.02297009,
"energy_per_atom": -7.251914174166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.02297009,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.0672882,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.263000Z",
"spacegroup": 62
},
{
"id": "mp-17243",
"created_at": "2022-09-04T14:39:37.545271Z",
"structure_string": "Pr6 Cu2 Sn2 Se14\n1.0\n5.354151 -9.273661 0.000000\n5.354151 9.273661 0.000000\n0.000000 0.000000 6.364927\nPr Cu Sn Se\n6 2 2 14\ndirect\n0.644834 0.864372 0.963986 Pr\n0.780461 0.644834 0.463986 Pr\n0.864372 0.219539 0.463986 Pr\n0.135628 0.780461 0.963986 Pr\n0.219539 0.355166 0.963986 Pr\n0.355166 0.135628 0.463986 Pr\n0.000000 0.000000 0.508746 Cu\n0.000000 0.000000 0.008746 Cu\n0.666667 0.333333 0.886439 Sn\n0.333333 0.666667 0.386439 Sn\n0.486952 0.572296 0.212974 Se\n0.914656 0.486952 0.712974 Se\n0.572296 0.085344 0.712974 Se\n0.427704 0.914656 0.212974 Se\n0.333333 0.666667 0.782910 Se\n0.666667 0.333333 0.282910 Se\n0.085344 0.513048 0.212974 Se\n0.513048 0.427704 0.712974 Se\n0.256228 0.099825 0.996008 Se\n0.156403 0.256228 0.496008 Se\n0.099825 0.843597 0.496008 Se\n0.900175 0.156403 0.996008 Se\n0.843597 0.743772 0.996008 Se\n0.743772 0.900175 0.496008 Se\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Pr",
"Cu",
"Sn",
"Se"
],
"chemical_system": "Cu-Pr-Se-Sn",
"density": 6.082883214147499,
"density_atomic": 0.037970471292105804,
"volume": 632.0701108861318,
"volume_molar": 15.86006324143789,
"formula_full": "Pr6 Cu2 Sn2 Se14",
"formula_reduced": "Pr3CuSnSe7",
"formula_anonymous": "ABC3D7",
"energy": -132.00501905,
"energy_per_atom": -5.500209127083333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -125.39701905,
"band_gap": 1.2169,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001732,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:23.882000Z",
"spacegroup": 173
},
{
"id": "mp-1084823",
"created_at": "2022-09-04T14:39:42.336530Z",
"structure_string": "Sr2 Cr1 Sb1 O6\n1.0\n0.000139 5.641544 0.000007\n-2.846283 2.820710 3.977393\n2.847675 2.820844 3.978776\nSr Cr Sb O\n2 1 1 6\ndirect\n0.250298 0.745722 0.753656 Sr\n0.749647 0.254300 0.246358 Sr\n0.999931 0.500150 0.499968 Cr\n0.500078 0.999900 0.999883 Sb\n0.748159 0.810679 0.693058 O\n0.251961 0.189201 0.306898 O\n0.283054 0.720685 0.216112 O\n0.780159 0.720703 0.216093 O\n0.716860 0.279330 0.783994 O\n0.219853 0.279331 0.783980 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Sr",
"Cr",
"Sb",
"O"
],
"chemical_system": "Cr-O-Sb-Sr",
"density": 5.782504039660558,
"density_atomic": 0.07825537123465812,
"volume": 127.78675562107807,
"volume_molar": 7.695498296138533,
"formula_full": "Sr2 Cr1 Sb1 O6",
"formula_reduced": "Sr2CrSbO6",
"formula_anonymous": "ABC2D6",
"energy": -73.58997936,
"energy_per_atom": -7.358997936,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.46897936,
"band_gap": 1.6894,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0020521,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:32.878000Z",
"spacegroup": 12
}
]
}