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_stable&page=10146",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_stable&page=10144",
"results": [
{
"id": "mp-17747",
"created_at": "2022-09-04T14:46:41.112843Z",
"structure_string": "Y6 Cu2 Sn2 S14\n1.0\n4.884390 -8.460011 0.000000\n4.884390 8.460011 0.000000\n0.000000 0.000000 6.281320\nY Cu Sn S\n6 2 2 14\ndirect\n0.208625 0.359709 0.873848 Y\n0.359709 0.151083 0.373848 Y\n0.640291 0.848917 0.873848 Y\n0.791375 0.640291 0.373848 Y\n0.848917 0.208625 0.373848 Y\n0.151083 0.791375 0.873848 Y\n0.000000 0.000000 0.989838 Cu\n0.000000 0.000000 0.489838 Cu\n0.333333 0.666667 0.308788 Sn\n0.666667 0.333333 0.808788 Sn\n0.666667 0.333333 0.191863 S\n0.333333 0.666667 0.691863 S\n0.480064 0.562349 0.126665 S\n0.917715 0.480064 0.626665 S\n0.562349 0.082285 0.626665 S\n0.437651 0.917715 0.126665 S\n0.082285 0.519936 0.126665 S\n0.519936 0.437651 0.626665 S\n0.738084 0.884308 0.456057 S\n0.853776 0.738084 0.956057 S\n0.261916 0.115692 0.956057 S\n0.146224 0.261916 0.456057 S\n0.115692 0.853776 0.456057 S\n0.884308 0.146224 0.956057 S\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Y",
"Cu",
"Sn",
"S"
],
"chemical_system": "Cu-S-Sn-Y",
"density": 4.308324848046009,
"density_atomic": 0.046232679651680646,
"volume": 519.113323753181,
"volume_molar": 13.025722941804615,
"formula_full": "Y6 Cu2 Sn2 S14",
"formula_reduced": "Y3CuSnS7",
"formula_anonymous": "ABC3D7",
"energy": -153.85070026,
"energy_per_atom": -6.4104458441666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -146.80870026,
"band_gap": 1.2875999999999994,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4.76e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:43.613000Z",
"spacegroup": 173
},
{
"id": "mp-1039670",
"created_at": "2022-09-04T14:46:40.471767Z",
"structure_string": "Rb1 Mg30 W1 O32\n1.0\n8.651696 0.000000 0.000000\n0.000000 8.651696 0.000000\n0.000000 0.000000 8.643339\nRb Mg W O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.247623 0.247623 0.000000 Mg\n0.752377 0.247623 0.000000 Mg\n0.247623 0.752377 0.000000 Mg\n0.752377 0.752377 0.000000 Mg\n0.249116 0.249116 0.500000 Mg\n0.750884 0.249116 0.500000 Mg\n0.249116 0.750884 0.500000 Mg\n0.750884 0.750884 0.500000 Mg\n0.251823 0.000000 0.253337 Mg\n0.748177 0.000000 0.253337 Mg\n0.244894 0.500000 0.254101 Mg\n0.755106 0.500000 0.254101 Mg\n0.251823 0.000000 0.746663 Mg\n0.748177 0.000000 0.746663 Mg\n0.244894 0.500000 0.745899 Mg\n0.755106 0.500000 0.745899 Mg\n0.000000 0.251823 0.253337 Mg\n0.500000 0.244894 0.254101 Mg\n0.000000 0.748177 0.253337 Mg\n0.500000 0.755106 0.254101 Mg\n0.000000 0.251823 0.746663 Mg\n0.500000 0.244894 0.745899 Mg\n0.000000 0.748177 0.746663 Mg\n0.500000 0.755106 0.745899 Mg\n0.500000 0.500000 0.000000 W\n0.000000 0.000000 0.278999 O\n0.500000 0.000000 0.255989 O\n0.000000 0.500000 0.255989 O\n0.500000 0.500000 0.253618 O\n0.000000 0.000000 0.721001 O\n0.500000 0.000000 0.744011 O\n0.000000 0.500000 0.744011 O\n0.500000 0.500000 0.746382 O\n0.250774 0.250774 0.249087 O\n0.749226 0.250774 0.249087 O\n0.250774 0.749226 0.249087 O\n0.749226 0.749226 0.249087 O\n0.250774 0.250774 0.750913 O\n0.749226 0.250774 0.750913 O\n0.250774 0.749226 0.750913 O\n0.749226 0.749226 0.750913 O\n0.278876 0.000000 0.000000 O\n0.721124 0.000000 0.000000 O\n0.249974 0.500000 0.000000 O\n0.750026 0.500000 0.000000 O\n0.256214 0.000000 0.500000 O\n0.743786 0.000000 0.500000 O\n0.252442 0.500000 0.500000 O\n0.747558 0.500000 0.500000 O\n0.000000 0.278876 0.000000 O\n0.500000 0.249974 0.000000 O\n0.000000 0.721124 0.000000 O\n0.500000 0.750026 0.000000 O\n0.000000 0.256214 0.500000 O\n0.500000 0.252442 0.500000 O\n0.000000 0.743786 0.500000 O\n0.500000 0.747558 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Rb",
"Mg",
"W",
"O"
],
"chemical_system": "Mg-O-Rb-W",
"density": 3.876752936031508,
"density_atomic": 0.0989226917504593,
"volume": 646.9698596702697,
"volume_molar": 6.087724316268455,
"formula_full": "Rb1 Mg30 W1 O32",
"formula_reduced": "RbMg30WO32",
"formula_anonymous": "ABC30D32",
"energy": -404.40276972,
"energy_per_atom": -6.318793276875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -377.98076972,
"band_gap": 2.8539000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0026643,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:45.447000Z",
"spacegroup": 123
},
{
"id": "mp-1019583",
"created_at": "2022-09-04T14:46:40.480923Z",
"structure_string": "Ca4 Al8 Si4 O24\n1.0\n8.759446 0.000000 0.000000\n0.000000 5.329814 0.000000\n0.000000 2.798715 9.376809\nCa Al Si O\n4 8 4 24\ndirect\n0.937807 0.747754 0.767733 Ca\n0.437807 0.752246 0.232267 Ca\n0.562193 0.247754 0.767733 Ca\n0.062193 0.252246 0.232267 Ca\n0.152847 0.794433 0.037798 Al\n0.652847 0.705567 0.962202 Al\n0.847153 0.205567 0.962202 Al\n0.347153 0.294433 0.037798 Al\n0.341251 0.760092 0.756581 Al\n0.841251 0.739908 0.243419 Al\n0.158749 0.260092 0.756581 Al\n0.658749 0.239908 0.243419 Al\n0.653720 0.779056 0.536357 Si\n0.153720 0.720944 0.463643 Si\n0.346280 0.220944 0.463643 Si\n0.846280 0.279056 0.536357 Si\n0.169836 0.891850 0.846335 O\n0.977676 0.676544 0.117376 O\n0.226258 0.026547 0.114047 O\n0.665575 0.866778 0.361582 O\n0.490785 0.704832 0.614707 O\n0.741527 0.004909 0.595557 O\n0.165575 0.633222 0.638418 O\n0.990785 0.795168 0.385293 O\n0.241527 0.495091 0.404443 O\n0.669836 0.608150 0.153665 O\n0.477676 0.823456 0.882624 O\n0.726258 0.473453 0.885953 O\n0.334425 0.133222 0.638418 O\n0.509215 0.295168 0.385293 O\n0.258473 0.995091 0.404443 O\n0.830164 0.108150 0.153665 O\n0.022324 0.323456 0.882624 O\n0.773742 0.973453 0.885953 O\n0.330164 0.391850 0.846335 O\n0.522324 0.176544 0.117376 O\n0.273742 0.526547 0.114047 O\n0.834425 0.366778 0.361582 O\n0.009215 0.204832 0.614707 O\n0.758473 0.504909 0.595557 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Ca",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Ca-O-Si",
"density": 3.309533206045396,
"density_atomic": 0.09137265170057016,
"volume": 437.7677483967602,
"volume_molar": 6.590747502583886,
"formula_full": "Ca4 Al8 Si4 O24",
"formula_reduced": "CaAl2SiO6",
"formula_anonymous": "ABC2D6",
"energy": -314.27119824,
"energy_per_atom": -7.856779956,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -297.78319824,
"band_gap": 4.1027000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001999,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:43.420000Z",
"spacegroup": 14
},
{
"id": "mp-608239",
"created_at": "2022-09-04T14:46:40.493207Z",
"structure_string": "Cu16 Ge10 C8 S32 N16\n1.0\n11.473022 0.000000 0.000000\n0.000000 11.473022 0.000000\n0.000000 0.000000 17.507580\nCu Ge C S N\n16 10 8 32 16\ndirect\n0.133131 0.862978 0.590928 Cu\n0.866869 0.137022 0.590928 Cu\n0.137022 0.866869 0.909072 Cu\n0.866869 0.862978 0.409072 Cu\n0.137022 0.133131 0.909072 Cu\n0.862978 0.133131 0.090928 Cu\n0.133131 0.862978 0.409072 Cu\n0.133131 0.137022 0.409072 Cu\n0.862978 0.866869 0.090928 Cu\n0.866869 0.137022 0.409072 Cu\n0.862978 0.133131 0.909072 Cu\n0.866869 0.862978 0.590928 Cu\n0.862978 0.866869 0.909072 Cu\n0.137022 0.866869 0.090928 Cu\n0.133131 0.137022 0.590928 Cu\n0.137022 0.133131 0.090928 Cu\n0.628514 0.000000 0.000000 Ge\n0.000000 0.371566 0.000000 Ge\n0.000000 0.371486 0.500000 Ge\n0.371566 0.000000 0.500000 Ge\n0.000000 0.628514 0.500000 Ge\n0.628434 0.000000 0.500000 Ge\n0.000000 0.000000 0.750000 Ge\n0.000000 0.000000 0.250000 Ge\n0.371486 0.000000 0.000000 Ge\n0.000000 0.628434 0.000000 Ge\n0.500000 0.826520 0.742100 C\n0.500000 0.173480 0.742100 C\n0.173480 0.500000 0.242100 C\n0.500000 0.173480 0.257900 C\n0.826520 0.500000 0.757900 C\n0.826520 0.500000 0.242100 C\n0.173480 0.500000 0.757900 C\n0.500000 0.826520 0.257900 C\n0.000000 0.833573 0.681338 S\n0.268320 0.000000 0.390091 S\n0.000000 0.500000 0.402495 S\n0.000000 0.833573 0.318662 S\n0.000000 0.731680 0.109909 S\n0.500000 0.000000 0.902495 S\n0.832572 0.268647 0.500000 S\n0.731680 0.000000 0.390091 S\n0.167428 0.268647 0.500000 S\n0.166427 0.000000 0.818662 S\n0.500000 0.149583 0.500000 S\n0.000000 0.731680 0.890091 S\n0.500000 0.000000 0.097505 S\n0.832572 0.731353 0.500000 S\n0.833573 0.000000 0.181338 S\n0.850417 0.500000 0.000000 S\n0.731680 0.000000 0.609909 S\n0.166427 0.000000 0.181338 S\n0.268320 0.000000 0.609909 S\n0.000000 0.268320 0.109909 S\n0.149583 0.500000 0.000000 S\n0.000000 0.268320 0.890091 S\n0.731353 0.167428 0.000000 S\n0.000000 0.500000 0.597505 S\n0.000000 0.166427 0.318662 S\n0.731353 0.832572 0.000000 S\n0.833573 0.000000 0.818662 S\n0.268647 0.832572 0.000000 S\n0.167428 0.731353 0.500000 S\n0.500000 0.850417 0.500000 S\n0.268647 0.167428 0.000000 S\n0.000000 0.166427 0.681338 S\n0.392387 0.825992 0.743406 N\n0.825992 0.607613 0.756594 N\n0.825992 0.392387 0.243406 N\n0.392387 0.174008 0.256594 N\n0.607613 0.825992 0.256594 N\n0.825992 0.607613 0.243406 N\n0.607613 0.174008 0.743406 N\n0.607613 0.174008 0.256594 N\n0.825992 0.392387 0.756594 N\n0.174008 0.607613 0.243406 N\n0.174008 0.392387 0.243406 N\n0.174008 0.607613 0.756594 N\n0.392387 0.174008 0.743406 N\n0.174008 0.392387 0.756594 N\n0.392387 0.825992 0.256594 N\n0.607613 0.825992 0.743406 N\n",
"nsites": 82,
"nelements": 5,
"elements": [
"Cu",
"Ge",
"C",
"S",
"N"
],
"chemical_system": "C-Cu-Ge-N-S",
"density": 2.2260899271219485,
"density_atomic": 0.03558214131437385,
"volume": 2304.5268488907686,
"volume_molar": 16.92461593807251,
"formula_full": "Cu16 Ge10 C8 S32 N16",
"formula_reduced": "Cu8Ge5C4(S2N)8",
"formula_anonymous": "A4B5C8D8E16",
"energy": -451.63117331,
"energy_per_atom": -5.507697235487805,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -429.75917331,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.8633753,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:45.827000Z",
"spacegroup": 131
},
{
"id": "mp-1226675",
"created_at": "2022-09-04T14:46:40.687895Z",
"structure_string": "Cs8 Na4 Y3 Ho1 Cl24\n1.0\n7.704038 0.000000 0.000000\n0.000000 7.704038 0.000000\n0.000000 0.000000 21.789644\nCs Na Y Ho Cl\n8 4 3 1 24\ndirect\n0.000000 0.500000 0.375014 Cs\n0.500000 0.000000 0.124934 Cs\n0.000000 0.500000 0.875066 Cs\n0.500000 0.000000 0.624986 Cs\n0.000000 0.500000 0.124934 Cs\n0.500000 0.000000 0.875066 Cs\n0.000000 0.500000 0.624986 Cs\n0.500000 0.000000 0.375014 Cs\n0.000000 0.000000 0.249898 Na\n0.500000 0.500000 0.000000 Na\n0.000000 0.000000 0.750102 Na\n0.500000 0.500000 0.500000 Na\n0.500000 0.500000 0.750000 Y\n0.000000 0.000000 0.500000 Y\n0.500000 0.500000 0.250000 Y\n0.000000 0.000000 0.000000 Ho\n0.000000 0.000000 0.378543 Cl\n0.500000 0.500000 0.128462 Cl\n0.000000 0.000000 0.879391 Cl\n0.500000 0.500000 0.628547 Cl\n0.257066 0.742934 0.249998 Cl\n0.758680 0.241320 0.000000 Cl\n0.257066 0.742934 0.750002 Cl\n0.757062 0.242938 0.500000 Cl\n0.742934 0.742934 0.249998 Cl\n0.241320 0.241320 0.000000 Cl\n0.742934 0.742934 0.750002 Cl\n0.242938 0.242938 0.500000 Cl\n0.000000 0.000000 0.120609 Cl\n0.500000 0.500000 0.871538 Cl\n0.000000 0.000000 0.621457 Cl\n0.500000 0.500000 0.371453 Cl\n0.742934 0.257066 0.249998 Cl\n0.241320 0.758680 0.000000 Cl\n0.742934 0.257066 0.750002 Cl\n0.242938 0.757062 0.500000 Cl\n0.257066 0.257066 0.249998 Cl\n0.758680 0.758680 0.000000 Cl\n0.257066 0.257066 0.750002 Cl\n0.757062 0.757062 0.500000 Cl\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Cs",
"Na",
"Y",
"Ho",
"Cl"
],
"chemical_system": "Cl-Cs-Ho-Na-Y",
"density": 3.1300149154621058,
"density_atomic": 0.030929508877970316,
"volume": 1293.2633414198885,
"volume_molar": 19.47053470444627,
"formula_full": "Cs8 Na4 Y3 Ho1 Cl24",
"formula_reduced": "Cs8Na4Y3HoCl24",
"formula_anonymous": "AB3C4D8E24",
"energy": -180.85326794,
"energy_per_atom": -4.5213316985,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -166.11726793999998,
"band_gap": 5.0565,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0164965,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.556000Z",
"spacegroup": 123
},
{
"id": "mp-30972",
"created_at": "2022-09-04T14:46:40.897260Z",
"structure_string": "Na4 Sb8 O14\n1.0\n8.615968 5.660080 0.000000\n-8.615968 5.660080 0.000000\n0.000000 2.679279 5.109985\nNa Sb O\n4 8 14\ndirect\n0.679849 0.495839 0.916852 Na\n0.504161 0.320151 0.583148 Na\n0.320151 0.504161 0.083148 Na\n0.495839 0.679849 0.416852 Na\n0.117031 0.598088 0.682709 Sb\n0.598088 0.117031 0.182709 Sb\n0.882969 0.401912 0.317291 Sb\n0.401912 0.882969 0.817291 Sb\n0.864145 0.726715 0.257280 Sb\n0.273285 0.135855 0.242720 Sb\n0.135855 0.273285 0.742720 Sb\n0.726715 0.864145 0.757280 Sb\n0.229692 0.492582 0.503765 O\n0.613543 0.982820 0.531076 O\n0.770308 0.507418 0.496235 O\n0.492582 0.229692 0.003765 O\n0.690604 0.309396 0.250000 O\n0.309396 0.690604 0.750000 O\n0.982820 0.613543 0.031076 O\n0.386457 0.017180 0.468924 O\n0.017180 0.386457 0.968924 O\n0.305463 0.279431 0.423863 O\n0.279431 0.305463 0.923863 O\n0.694537 0.720569 0.576137 O\n0.507418 0.770308 0.996235 O\n0.720569 0.694537 0.076137 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Na",
"Sb",
"O"
],
"chemical_system": "Na-O-Sb",
"density": 4.298063896973801,
"density_atomic": 0.052167146295643764,
"volume": 498.3979735569921,
"volume_molar": 11.543933658688324,
"formula_full": "Na4 Sb8 O14",
"formula_reduced": "Na2Sb4O7",
"formula_anonymous": "A2B4C7",
"energy": -155.84384040999998,
"energy_per_atom": -5.993993861923077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -146.22584041,
"band_gap": 3.0649,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013181,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:44.553000Z",
"spacegroup": 15
},
{
"id": "mp-640553",
"created_at": "2022-09-04T14:46:40.925100Z",
"structure_string": "Ba2 Nb4 O12\n1.0\n3.979298 0.000000 0.000000\n0.000000 6.234951 0.000000\n0.000000 0.000000 10.727566\nBa Nb O\n2 4 12\ndirect\n0.500000 0.312279 0.750000 Ba\n0.500000 0.687721 0.250000 Ba\n0.000000 0.215133 0.078221 Nb\n0.000000 0.215133 0.421779 Nb\n0.000000 0.784867 0.578221 Nb\n0.000000 0.784867 0.921779 Nb\n0.500000 0.221181 0.413069 O\n0.000000 0.895403 0.392919 O\n0.000000 0.895403 0.107081 O\n0.500000 0.221181 0.086931 O\n0.000000 0.104597 0.607081 O\n0.500000 0.778819 0.586931 O\n0.500000 0.778819 0.913069 O\n0.000000 0.343866 0.250000 O\n0.000000 0.500000 0.000000 O\n0.000000 0.104597 0.892919 O\n0.000000 0.656134 0.750000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ba",
"Nb",
"O"
],
"chemical_system": "Ba-Nb-O",
"density": 5.229901624823806,
"density_atomic": 0.06762881871340608,
"volume": 266.1587226043304,
"volume_molar": 8.904696066805954,
"formula_full": "Ba2 Nb4 O12",
"formula_reduced": "BaNb2O6",
"formula_anonymous": "AB2C6",
"energy": -160.83702901,
"energy_per_atom": -8.935390500555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -152.59302901,
"band_gap": 1.7859,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001467,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:45.822000Z",
"spacegroup": 51
},
{
"id": "mp-625054",
"created_at": "2022-09-04T14:47:11.876498Z",
"structure_string": "Al2 H2 O4\n1.0\n1.448859 -6.124873 0.000000\n1.448859 6.124873 0.000000\n0.000000 0.000000 3.736531\nAl H O\n2 2 4\ndirect\n0.318657 0.681343 0.749912 Al\n0.681343 0.318657 0.249912 Al\n0.977674 0.022326 0.563548 H\n0.022326 0.977674 0.063548 H\n0.709798 0.290202 0.749302 O\n0.290202 0.709798 0.249302 O\n0.920533 0.079467 0.755584 O\n0.079467 0.920533 0.255584 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Al",
"H",
"O"
],
"chemical_system": "Al-H-O",
"density": 3.00416440924848,
"density_atomic": 0.12063357287220858,
"volume": 66.31653037811193,
"volume_molar": 4.992093508147576,
"formula_full": "Al2 H2 O4",
"formula_reduced": "AlHO2",
"formula_anonymous": "ABC2",
"energy": -55.23697205,
"energy_per_atom": -6.90462150625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -52.48897205,
"band_gap": 5.286,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003475,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:02.947000Z",
"spacegroup": 36
},
{
"id": "mp-1233503",
"created_at": "2022-09-04T14:46:40.473924Z",
"structure_string": "Mg1 Si6 O12\n1.0\n5.004134 0.000000 1.761583\n2.050583 6.850262 2.163323\n0.036782 -0.105467 7.883934\nMg Si O\n1 6 12\ndirect\n0.439912 0.250000 0.750000 Mg\n0.389937 0.323078 0.316905 Si\n0.029920 0.176922 0.183095 Si\n0.624658 0.675894 0.657467 Si\n0.958018 0.824106 0.842533 Si\n0.957724 0.250000 0.750000 Si\n0.994033 0.750000 0.250000 Si\n0.667951 0.435676 0.714633 O\n0.818261 0.064324 0.785367 O\n0.260730 0.561110 0.262323 O\n0.084162 0.938890 0.237677 O\n0.463614 0.254289 0.508240 O\n0.226143 0.245711 0.991760 O\n0.291512 0.777429 0.736262 O\n0.805202 0.722571 0.763738 O\n0.699839 0.265967 0.165886 O\n0.131693 0.234033 0.334114 O\n0.900513 0.767016 0.063648 O\n0.731177 0.732984 0.436352 O\n",
"nsites": 19,
"nelements": 3,
"elements": [
"Mg",
"Si",
"O"
],
"chemical_system": "Mg-O-Si",
"density": 2.3616106743132743,
"density_atomic": 0.07022076464927941,
"volume": 270.5752364688181,
"volume_molar": 8.576011369397412,
"formula_full": "Mg1 Si6 O12",
"formula_reduced": "Mg(SiO2)6",
"formula_anonymous": "AB6C12",
"energy": -149.63675748,
"energy_per_atom": -7.875618814736842,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -141.39275748,
"band_gap": 3.1178,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:44.565000Z",
"spacegroup": 5
},
{
"id": "mp-1924816",
"created_at": "2022-09-04T14:46:40.489242Z",
"structure_string": "Cr2 F8\n1.0\n4.997437 0.007366 -2.308256\n-1.077315 4.861919 -2.346247\n-0.043196 -0.102607 6.466781\nCr F\n2 8\ndirect\n0.996454 0.500145 0.998867 Cr\n0.500324 0.000541 0.999248 Cr\n0.950130 0.446754 0.234985 F\n0.709065 0.215977 0.757410 F\n0.045742 0.549527 0.761344 F\n0.214411 0.049282 0.763859 F\n0.285076 0.783384 0.240148 F\n0.455420 0.286155 0.242061 F\n0.781166 0.945426 0.233307 F\n0.546861 0.715446 0.756238 F\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Cr",
"F"
],
"chemical_system": "Cr-F",
"density": 2.7382259739724613,
"density_atomic": 0.06441917046652222,
"volume": 155.23329356122127,
"volume_molar": 9.348367444640761,
"formula_full": "Cr2 F8",
"formula_reduced": "CrF4",
"formula_anonymous": "AB4",
"energy": -57.1889328,
"energy_per_atom": -5.7188932800000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.4949328,
"band_gap": 1.3156,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9999796,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:44.818000Z",
"spacegroup": 140
},
{
"id": "mp-1519350",
"created_at": "2022-09-04T14:46:40.570659Z",
"structure_string": "Ca2 La2 Fe2 Bi2 O12\n1.0\n5.798651 0.000000 0.000000\n0.000000 5.798651 0.000000\n0.000000 0.000000 8.507775\nCa La Fe Bi O\n2 2 2 2 12\ndirect\n0.000000 0.500000 0.250000 Ca\n0.500000 0.000000 0.750000 Ca\n0.000000 0.000000 0.500000 La\n0.500000 0.500000 -0.000000 La\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.250000 Bi\n0.000000 0.500000 0.750000 Bi\n-0.000000 -0.000000 0.232705 O\n0.500000 0.500000 0.267295 O\n0.000000 0.000000 0.767295 O\n0.500000 0.500000 0.732705 O\n0.312845 0.135124 0.004660 O\n0.687155 0.864876 0.004660 O\n0.864876 0.312845 0.995340 O\n0.135124 0.687155 0.995340 O\n0.812845 0.364876 0.504660 O\n0.187155 0.635124 0.504660 O\n0.364876 0.187155 0.495340 O\n0.635124 0.812845 0.495340 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Ca",
"La",
"Fe",
"Bi",
"O"
],
"chemical_system": "Bi-Ca-Fe-La-O",
"density": 6.266806361592529,
"density_atomic": 0.0699133412280611,
"volume": 286.0684334161475,
"volume_molar": 8.61372186512364,
"formula_full": "Ca2 La2 Fe2 Bi2 O12",
"formula_reduced": "CaLaFeBiO6",
"formula_anonymous": "ABCDE6",
"energy": -142.7951777,
"energy_per_atom": -7.139758885000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -130.0391777,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0000006,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:43.796000Z",
"spacegroup": 118
},
{
"id": "mp-1224464",
"created_at": "2022-09-04T14:46:40.707147Z",
"structure_string": "Hf6 Al2 Ge10\n1.0\n1.916782 -22.306670 0.000000\n1.916782 22.306670 0.000000\n0.000000 0.000000 3.785370\nHf Al Ge\n6 2 10\ndirect\n0.131155 0.868845 0.500000 Hf\n0.799767 0.200233 0.500000 Hf\n0.466814 0.533186 0.500000 Hf\n0.535416 0.464584 0.000000 Hf\n0.199751 0.800249 0.000000 Hf\n0.866800 0.133200 0.000000 Hf\n0.750063 0.249937 0.000000 Al\n0.416781 0.583219 0.000000 Al\n0.583145 0.416855 0.500000 Ge\n0.249940 0.750060 0.500000 Ge\n0.916561 0.083439 0.500000 Ge\n0.083303 0.916697 0.000000 Ge\n0.020268 0.979732 0.500000 Ge\n0.688694 0.311306 0.500000 Ge\n0.354950 0.645050 0.500000 Ge\n0.646570 0.353430 0.000000 Ge\n0.311936 0.688064 0.000000 Ge\n0.978079 0.021921 0.000000 Ge\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Hf",
"Al",
"Ge"
],
"chemical_system": "Al-Ge-Hf",
"density": 9.496877236803487,
"density_atomic": 0.055606647017581216,
"volume": 323.7023083644824,
"volume_molar": 10.82989369615466,
"formula_full": "Hf6 Al2 Ge10",
"formula_reduced": "Hf3AlGe5",
"formula_anonymous": "AB3C5",
"energy": -120.99179672,
"energy_per_atom": -6.721766484444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -120.99179672,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000287,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:44.280000Z",
"spacegroup": 38
}
]
}