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=-spacegroup&page=146",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-spacegroup&page=144",
"results": [
{
"id": "mp-1105732",
"created_at": "2022-09-04T14:40:39.317282Z",
"structure_string": "Cs2 Fe4 F12\n1.0\n0.000000 5.315145 5.315145\n5.315145 0.000000 5.315145\n5.315145 5.315145 0.000000\nCs Fe F\n2 4 12\ndirect\n0.250000 0.250000 0.250000 Cs\n0.000000 0.000000 0.000000 Cs\n0.125000 0.625000 0.625000 Fe\n0.625000 0.125000 0.625000 Fe\n0.625000 0.625000 0.125000 Fe\n0.625000 0.625000 0.625000 Fe\n0.306268 0.306268 0.693732 F\n0.693732 0.693732 0.306268 F\n0.306268 0.693732 0.306268 F\n0.693732 0.306268 0.693732 F\n0.693732 0.306268 0.306268 F\n0.306268 0.693732 0.693732 F\n0.943732 0.943732 0.556268 F\n0.556268 0.556268 0.943732 F\n0.943732 0.556268 0.943732 F\n0.556268 0.943732 0.556268 F\n0.556268 0.943732 0.943732 F\n0.943732 0.556268 0.556268 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Cs",
"Fe",
"F"
],
"chemical_system": "Cs-F-Fe",
"density": 3.965490562718316,
"density_atomic": 0.05993729774551228,
"volume": 300.3138392462434,
"volume_molar": 10.047401178427169,
"formula_full": "Cs2 Fe4 F12",
"formula_reduced": "CsFe2F6",
"formula_anonymous": "AB2C6",
"energy": -107.74060484,
"energy_per_atom": -5.985589157777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -93.17260484,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.9999803,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:07.564000Z",
"spacegroup": 227
},
{
"id": "mp-1195753",
"created_at": "2022-09-04T14:40:39.245460Z",
"structure_string": "Yb2 Al40 Cr4\n1.0\n0.000000 7.222652 7.222652\n7.222652 0.000000 7.222652\n7.222652 7.222652 0.000000\nYb Al Cr\n2 40 4\ndirect\n0.500000 0.500000 0.500000 Yb\n0.750000 0.750000 0.750000 Yb\n0.862351 0.862351 0.137649 Al\n0.137649 0.137649 0.862351 Al\n0.862351 0.137649 0.862351 Al\n0.137649 0.862351 0.137649 Al\n0.137649 0.862351 0.862351 Al\n0.862351 0.137649 0.137649 Al\n0.387649 0.387649 0.112351 Al\n0.112351 0.112351 0.387649 Al\n0.387649 0.112351 0.387649 Al\n0.112351 0.387649 0.112351 Al\n0.112351 0.387649 0.387649 Al\n0.387649 0.112351 0.112351 Al\n0.568349 0.299183 0.299183 Al\n0.299183 0.568349 0.833286 Al\n0.299183 0.833286 0.568349 Al\n0.833286 0.299183 0.299183 Al\n0.299183 0.299183 0.568349 Al\n0.568349 0.833286 0.299183 Al\n0.833286 0.568349 0.299183 Al\n0.299183 0.299183 0.833286 Al\n0.299183 0.568349 0.299183 Al\n0.833286 0.299183 0.568349 Al\n0.568349 0.299183 0.833286 Al\n0.299183 0.833286 0.299183 Al\n0.681651 0.950817 0.950817 Al\n0.950817 0.681651 0.416714 Al\n0.950817 0.416714 0.681651 Al\n0.416714 0.950817 0.950817 Al\n0.950817 0.950817 0.681651 Al\n0.681651 0.416714 0.950817 Al\n0.416714 0.681651 0.950817 Al\n0.950817 0.950817 0.416714 Al\n0.950817 0.681651 0.950817 Al\n0.416714 0.950817 0.681651 Al\n0.681651 0.950817 0.416714 Al\n0.950817 0.416714 0.950817 Al\n0.125000 0.625000 0.625000 Al\n0.625000 0.125000 0.625000 Al\n0.625000 0.625000 0.125000 Al\n0.625000 0.625000 0.625000 Al\n0.625000 0.125000 0.125000 Cr\n0.125000 0.625000 0.125000 Cr\n0.125000 0.125000 0.625000 Cr\n0.125000 0.125000 0.125000 Cr\n",
"nsites": 46,
"nelements": 3,
"elements": [
"Yb",
"Al",
"Cr"
],
"chemical_system": "Al-Cr-Yb",
"density": 3.59916611498066,
"density_atomic": 0.06104326648987612,
"volume": 753.5638678121688,
"volume_molar": 9.86536452959764,
"formula_full": "Yb2 Al40 Cr4",
"formula_reduced": "Yb(Al10Cr)2",
"formula_anonymous": "AB2C20",
"energy": -197.34877537,
"energy_per_atom": -4.290190768913043,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -197.34877537,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.4099144,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:06.870000Z",
"spacegroup": 227
},
{
"id": "mp-1190650",
"created_at": "2022-09-04T14:40:40.126358Z",
"structure_string": "Ni4 Sb4 O14\n1.0\n0.000000 5.097222 5.097222\n5.097222 0.000000 5.097222\n5.097222 5.097222 0.000000\nNi Sb O\n4 4 14\ndirect\n0.625000 0.125000 0.125000 Ni\n0.125000 0.625000 0.125000 Ni\n0.125000 0.125000 0.625000 Ni\n0.125000 0.125000 0.125000 Ni\n0.125000 0.625000 0.625000 Sb\n0.625000 0.125000 0.625000 Sb\n0.625000 0.625000 0.125000 Sb\n0.625000 0.625000 0.625000 Sb\n0.706106 0.706106 0.293894 O\n0.293894 0.293894 0.706106 O\n0.706106 0.293894 0.706106 O\n0.293894 0.706106 0.293894 O\n0.293894 0.706106 0.706106 O\n0.706106 0.293894 0.293894 O\n0.543894 0.543894 0.956106 O\n0.956106 0.956106 0.543894 O\n0.543894 0.956106 0.543894 O\n0.956106 0.543894 0.956106 O\n0.956106 0.543894 0.543894 O\n0.543894 0.956106 0.956106 O\n0.250000 0.250000 0.250000 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ni",
"Sb",
"O"
],
"chemical_system": "Ni-O-Sb",
"density": 5.929528387226729,
"density_atomic": 0.08306002136739944,
"volume": 264.8687014260132,
"volume_molar": 7.250348195026657,
"formula_full": "Ni4 Sb4 O14",
"formula_reduced": "Ni2Sb2O7",
"formula_anonymous": "A2B2C7",
"energy": -139.20803653000002,
"energy_per_atom": -6.32763802409091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -119.42603653,
"band_gap": 1.0252999999999997,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:03.867000Z",
"spacegroup": 227
},
{
"id": "mp-1761",
"created_at": "2022-09-04T14:40:39.663231Z",
"structure_string": "Lu2 Ir4\n1.0\n0.000000 3.758810 3.758810\n3.758810 0.000000 3.758810\n3.758810 3.758810 0.000000\nLu Ir\n2 4\ndirect\n0.250000 0.250000 0.250000 Lu\n0.000000 0.000000 0.000000 Lu\n0.625000 0.125000 0.625000 Ir\n0.625000 0.625000 0.125000 Ir\n0.125000 0.625000 0.625000 Ir\n0.625000 0.625000 0.625000 Ir\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Lu",
"Ir"
],
"chemical_system": "Ir-Lu",
"density": 17.491264819216028,
"density_atomic": 0.056489812593196846,
"volume": 106.21384147984568,
"volume_molar": 10.660578400865955,
"formula_full": "Lu2 Ir4",
"formula_reduced": "LuIr2",
"formula_anonymous": "AB2",
"energy": -49.45978205,
"energy_per_atom": -8.243297008333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.45978205,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0265458,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:07.886000Z",
"spacegroup": 227
},
{
"id": "mp-1103820",
"created_at": "2022-09-04T14:40:39.946701Z",
"structure_string": "Zr6 S8\n1.0\n0.000000 5.390498 5.390498\n5.390498 0.000000 5.390498\n5.390498 5.390498 0.000000\nZr S\n6 8\ndirect\n0.125000 0.625000 0.625000 Zr\n0.625000 0.125000 0.625000 Zr\n0.625000 0.625000 0.125000 Zr\n0.625000 0.625000 0.625000 Zr\n0.250000 0.250000 0.250000 Zr\n0.000000 0.000000 0.000000 Zr\n0.857585 0.380805 0.380805 S\n0.380805 0.857585 0.380805 S\n0.380805 0.380805 0.857585 S\n0.380805 0.380805 0.380805 S\n0.392415 0.869195 0.869195 S\n0.869195 0.392415 0.869195 S\n0.869195 0.869195 0.392415 S\n0.869195 0.869195 0.869195 S\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Zr",
"S"
],
"chemical_system": "S-Zr",
"density": 4.261034140165427,
"density_atomic": 0.044690104716411376,
"volume": 313.26845369549636,
"volume_molar": 13.47533374158444,
"formula_full": "Zr6 S8",
"formula_reduced": "Zr3S4",
"formula_anonymous": "A3B4",
"energy": -106.4106337,
"energy_per_atom": -7.60075955,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -102.3866337,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0041958,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:03.332000Z",
"spacegroup": 227
},
{
"id": "mp-1191806",
"created_at": "2022-09-04T14:40:40.100551Z",
"structure_string": "Mg12 Ti4 Ni8\n1.0\n0.000000 5.813347 5.813347\n5.813347 0.000000 5.813347\n5.813347 5.813347 0.000000\nMg Ti Ni\n12 4 8\ndirect\n0.807388 0.807388 0.192612 Mg\n0.192612 0.192612 0.807388 Mg\n0.807388 0.192612 0.807388 Mg\n0.192612 0.807388 0.192612 Mg\n0.192612 0.807388 0.807388 Mg\n0.807388 0.192612 0.192612 Mg\n0.442612 0.442612 0.057388 Mg\n0.057388 0.057388 0.442612 Mg\n0.442612 0.057388 0.442612 Mg\n0.057388 0.442612 0.057388 Mg\n0.057388 0.442612 0.442612 Mg\n0.442612 0.057388 0.057388 Mg\n0.125000 0.625000 0.625000 Ti\n0.625000 0.125000 0.625000 Ti\n0.625000 0.625000 0.125000 Ti\n0.625000 0.625000 0.625000 Ti\n0.741535 0.419488 0.419488 Ni\n0.419488 0.741535 0.419488 Ni\n0.419488 0.419488 0.741535 Ni\n0.419488 0.419488 0.419488 Ni\n0.508465 0.830512 0.830512 Ni\n0.830512 0.508465 0.830512 Ni\n0.830512 0.830512 0.508465 Ni\n0.830512 0.830512 0.830512 Ni\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Mg",
"Ti",
"Ni"
],
"chemical_system": "Mg-Ni-Ti",
"density": 4.026106149717685,
"density_atomic": 0.06108048902294597,
"volume": 392.92416259116675,
"volume_molar": 9.85935256303805,
"formula_full": "Mg12 Ti4 Ni8",
"formula_reduced": "Mg3TiNi2",
"formula_anonymous": "AB2C3",
"energy": -103.28803089,
"energy_per_atom": -4.30366795375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -103.28803089,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0033948,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:03.675000Z",
"spacegroup": 227
},
{
"id": "mp-8978",
"created_at": "2022-09-04T14:40:40.435072Z",
"structure_string": "Cs2 Nb2 N4\n1.0\n0.000000 4.501100 4.501100\n4.501100 0.000000 4.501100\n4.501100 4.501100 0.000000\nCs Nb N\n2 2 4\ndirect\n0.250000 0.250000 0.250000 Cs\n0.000000 0.000000 0.000000 Cs\n0.750000 0.750000 0.750000 Nb\n0.500000 0.500000 0.500000 Nb\n0.625000 0.625000 0.625000 N\n0.125000 0.625000 0.625000 N\n0.625000 0.125000 0.625000 N\n0.625000 0.625000 0.125000 N\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Cs",
"Nb",
"N"
],
"chemical_system": "Cs-N-Nb",
"density": 4.62197832045347,
"density_atomic": 0.043863573115574234,
"volume": 182.38368267266202,
"volume_molar": 13.729252617274296,
"formula_full": "Cs2 Nb2 N4",
"formula_reduced": "CsNbN2",
"formula_anonymous": "ABC2",
"energy": -62.66003907,
"energy_per_atom": -7.83250488375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -61.21603907,
"band_gap": 1.5227999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004971,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:08.216000Z",
"spacegroup": 227
},
{
"id": "mp-25385",
"created_at": "2022-09-04T14:40:40.562763Z",
"structure_string": "Li2 Cu4 O8\n1.0\n0.000000 4.150358 4.150358\n4.150358 0.000000 4.150358\n4.150358 4.150358 0.000000\nLi Cu O\n2 4 8\ndirect\n0.750000 0.750000 0.750000 Li\n0.500000 0.500000 0.500000 Li\n0.125000 0.125000 0.125000 Cu\n0.125000 0.125000 0.625000 Cu\n0.125000 0.625000 0.125000 Cu\n0.625000 0.125000 0.125000 Cu\n0.914433 0.361856 0.361856 O\n0.361856 0.361856 0.361856 O\n0.335568 0.888144 0.888144 O\n0.888144 0.888144 0.335567 O\n0.888144 0.888144 0.888144 O\n0.888144 0.335567 0.888144 O\n0.361856 0.361856 0.914433 O\n0.361856 0.914433 0.361856 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Li",
"Cu",
"O"
],
"chemical_system": "Cu-Li-O",
"density": 4.59964932102522,
"density_atomic": 0.09791322637611218,
"volume": 142.98374712137533,
"volume_molar": 6.1504875111226225,
"formula_full": "Li2 Cu4 O8",
"formula_reduced": "Li(CuO2)2",
"formula_anonymous": "AB2C4",
"energy": -75.08907386,
"energy_per_atom": -5.363505275714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.59307386,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0070416,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.774000Z",
"spacegroup": 227
},
{
"id": "mp-1104053",
"created_at": "2022-09-04T14:40:41.882476Z",
"structure_string": "Al4 Hg2 S8\n1.0\n0.000000 5.200647 5.200647\n5.200647 0.000000 5.200647\n5.200647 5.200647 0.000000\nAl Hg S\n4 2 8\ndirect\n0.125000 0.625000 0.625000 Al\n0.625000 0.125000 0.625000 Al\n0.625000 0.625000 0.125000 Al\n0.625000 0.625000 0.625000 Al\n0.250000 0.250000 0.250000 Hg\n0.000000 0.000000 0.000000 Hg\n0.828480 0.390507 0.390507 S\n0.390507 0.828480 0.390507 S\n0.390507 0.390507 0.828480 S\n0.390507 0.390507 0.390507 S\n0.421520 0.859493 0.859493 S\n0.859493 0.421520 0.859493 S\n0.859493 0.859493 0.421520 S\n0.859493 0.859493 0.859493 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Al",
"Hg",
"S"
],
"chemical_system": "Al-Hg-S",
"density": 4.519222594815998,
"density_atomic": 0.04976521794959102,
"volume": 281.32098234114244,
"volume_molar": 12.101103959998817,
"formula_full": "Al4 Hg2 S8",
"formula_reduced": "Al2HgS4",
"formula_anonymous": "AB2C4",
"energy": -63.93782014,
"energy_per_atom": -4.566987152857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -59.913820140000006,
"band_gap": 1.3048999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003167,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:04.389000Z",
"spacegroup": 227
},
{
"id": "mp-1103852",
"created_at": "2022-09-04T14:40:41.060768Z",
"structure_string": "Co2 Rh4 S8\n1.0\n-4.842373 -4.842373 0.000000\n-4.842373 0.000000 -4.842373\n0.000000 -4.842373 -4.842373\nCo Rh S\n2 4 8\ndirect\n0.375000 0.375000 0.375000 Co\n0.625000 0.625000 0.625000 Co\n0.000000 0.000000 0.500000 Rh\n0.000000 0.500000 0.000000 Rh\n0.500000 0.000000 0.000000 Rh\n0.000000 0.000000 0.000000 Rh\n0.247269 0.247269 0.758194 S\n0.247269 0.758194 0.247269 S\n0.758194 0.247269 0.247269 S\n0.247269 0.247269 0.247269 S\n0.752731 0.752731 0.241806 S\n0.752731 0.241806 0.752731 S\n0.241806 0.752731 0.752731 S\n0.752731 0.752731 0.752731 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Co",
"Rh",
"S"
],
"chemical_system": "Co-Rh-S",
"density": 5.7474018768076185,
"density_atomic": 0.061648614674124025,
"volume": 227.09350524751153,
"volume_molar": 9.768493244873666,
"formula_full": "Co2 Rh4 S8",
"formula_reduced": "Co(RhS2)2",
"formula_anonymous": "AB2C4",
"energy": -86.77673338,
"energy_per_atom": -6.198338098571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.75273338,
"band_gap": 0.0381999999999997,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003647,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:05.427000Z",
"spacegroup": 227
},
{
"id": "mp-760425",
"created_at": "2022-09-04T14:40:41.270463Z",
"structure_string": "Tb4 Zr4 O14\n1.0\n0.000000 5.307710 5.307710\n5.307710 0.000000 5.307710\n5.307710 5.307710 0.000000\nTb Zr O\n4 4 14\ndirect\n0.625000 0.625000 0.625000 Tb\n0.125000 0.625000 0.625000 Tb\n0.625000 0.125000 0.625000 Tb\n0.625000 0.625000 0.125000 Tb\n0.125000 0.125000 0.625000 Zr\n0.125000 0.625000 0.125000 Zr\n0.625000 0.125000 0.125000 Zr\n0.125000 0.125000 0.125000 Zr\n0.500000 0.500000 0.500000 O\n0.750000 0.750000 0.750000 O\n0.215344 0.784656 0.784656 O\n0.215344 0.215344 0.784656 O\n0.784656 0.215344 0.784656 O\n0.784656 0.784656 0.215344 O\n0.215344 0.784656 0.215344 O\n0.465344 0.034656 0.034656 O\n0.784656 0.215344 0.215344 O\n0.034656 0.465344 0.034656 O\n0.465344 0.034656 0.465344 O\n0.465344 0.465344 0.034656 O\n0.034656 0.034656 0.465344 O\n0.034656 0.465344 0.465344 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Tb",
"Zr",
"O"
],
"chemical_system": "O-Tb-Zr",
"density": 6.799670962175793,
"density_atomic": 0.07356498096433012,
"volume": 299.05533463900804,
"volume_molar": 8.186151455568227,
"formula_full": "Tb4 Zr4 O14",
"formula_reduced": "Tb2Zr2O7",
"formula_anonymous": "A2B2C7",
"energy": -207.11594554,
"energy_per_atom": -9.414361160909092,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -197.49794554,
"band_gap": 2.7126,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005044,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.722000Z",
"spacegroup": 227
},
{
"id": "mp-17768",
"created_at": "2022-09-04T14:40:41.854658Z",
"structure_string": "Nb12 Cr12 C4\n1.0\n0.000000 5.782436 5.782436\n5.782436 0.000000 5.782436\n5.782436 5.782436 0.000000\nNb Cr C\n12 12 4\ndirect\n0.557634 0.557634 0.942366 Nb\n0.942366 0.942366 0.557634 Nb\n0.692366 0.692366 0.307634 Nb\n0.307634 0.692366 0.692366 Nb\n0.692366 0.307634 0.307634 Nb\n0.307634 0.307634 0.692366 Nb\n0.557634 0.942366 0.557634 Nb\n0.307634 0.692366 0.307634 Nb\n0.942366 0.557634 0.942366 Nb\n0.942366 0.557634 0.557634 Nb\n0.692366 0.307634 0.692366 Nb\n0.557634 0.942366 0.942366 Nb\n0.125000 0.125000 0.625000 Cr\n0.235425 0.921525 0.921525 Cr\n0.921525 0.235425 0.921525 Cr\n0.328475 0.328475 0.328475 Cr\n0.328475 0.014575 0.328475 Cr\n0.328475 0.328475 0.014575 Cr\n0.014575 0.328475 0.328475 Cr\n0.921525 0.921525 0.921525 Cr\n0.125000 0.625000 0.125000 Cr\n0.625000 0.125000 0.125000 Cr\n0.125000 0.125000 0.125000 Cr\n0.921525 0.921525 0.235425 Cr\n0.625000 0.625000 0.125000 C\n0.125000 0.625000 0.625000 C\n0.625000 0.125000 0.625000 C\n0.625000 0.625000 0.625000 C\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Nb",
"Cr",
"C"
],
"chemical_system": "C-Cr-Nb",
"density": 7.673264652630655,
"density_atomic": 0.07240949716076074,
"volume": 386.6896069977601,
"volume_molar": 8.316783013462832,
"formula_full": "Nb12 Cr12 C4",
"formula_reduced": "Nb3Cr3C",
"formula_anonymous": "AB3C3",
"energy": -278.96982407,
"energy_per_atom": -9.9632080025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -278.96982407,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.004857,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:04.886000Z",
"spacegroup": 227
}
]
}