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=formation_energy&page=12176",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy&page=12174",
"results": [
{
"id": "mp-504838",
"created_at": "2022-09-04T14:42:38.254104Z",
"structure_string": "Cs2 P2 S6\n1.0\n-3.674482 4.680727 4.850363\n3.674482 -4.680727 4.850363\n3.674482 4.680727 -4.850363\nCs P S\n2 2 6\ndirect\n0.738997 0.000000 0.738997 Cs\n0.261003 0.000000 0.261003 Cs\n0.654432 0.654432 0.000000 P\n0.345568 0.345568 0.000000 P\n0.332740 0.500000 0.832740 S\n0.667260 0.500000 0.167260 S\n0.759347 0.990465 0.231118 S\n0.240653 0.471771 0.231118 S\n0.240653 0.009535 0.768882 S\n0.759347 0.528229 0.768882 S\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Cs",
"P",
"S"
],
"chemical_system": "Cs-P-S",
"density": 2.5884079064494494,
"density_atomic": 0.029967901332032615,
"volume": 333.690367210033,
"volume_molar": 20.09530361594907,
"formula_full": "Cs2 P2 S6",
"formula_reduced": "CsPS3",
"formula_anonymous": "ABC3",
"energy": -47.48595792,
"energy_per_atom": -4.748595792,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.46795792,
"band_gap": 1.9062,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008139,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:48.796000Z",
"spacegroup": 71
},
{
"id": "mp-570801",
"created_at": "2022-09-04T14:42:38.264801Z",
"structure_string": "Y6 Ge12 Pt8\n1.0\n4.361515 0.000000 0.000000\n0.000000 8.805894 0.000000\n0.000000 2.198186 13.193843\nY Ge Pt\n6 12 8\ndirect\n0.250000 0.765285 0.438510 Y\n0.250000 0.590304 0.187521 Y\n0.750000 0.234715 0.561490 Y\n0.750000 0.409696 0.812479 Y\n0.750000 0.934315 0.813935 Y\n0.250000 0.065685 0.186065 Y\n0.750000 0.586061 0.567731 Ge\n0.750000 0.126213 0.005671 Ge\n0.750000 0.880450 0.567124 Ge\n0.250000 0.696058 0.715895 Ge\n0.750000 0.303942 0.284105 Ge\n0.750000 0.805664 0.277976 Ge\n0.250000 0.873787 0.994329 Ge\n0.250000 0.194336 0.722024 Ge\n0.250000 0.377362 0.001595 Ge\n0.250000 0.119550 0.432876 Ge\n0.750000 0.622638 0.998405 Ge\n0.250000 0.413939 0.432269 Ge\n0.750000 0.353154 0.100614 Pt\n0.250000 0.970330 0.624648 Pt\n0.750000 0.848650 0.091125 Pt\n0.750000 0.029670 0.375352 Pt\n0.250000 0.646846 0.899386 Pt\n0.250000 0.151350 0.908875 Pt\n0.750000 0.533190 0.375684 Pt\n0.250000 0.466810 0.624316 Pt\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Y",
"Ge",
"Pt"
],
"chemical_system": "Ge-Pt-Y",
"density": 9.718672188792874,
"density_atomic": 0.05130872376096306,
"volume": 506.7364396185087,
"volume_molar": 11.737069875399616,
"formula_full": "Y6 Ge12 Pt8",
"formula_reduced": "Y3(Ge3Pt2)2",
"formula_anonymous": "A3B4C6",
"energy": -165.60842985,
"energy_per_atom": -6.369554994230769,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -165.60842985,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0043608,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:52.188000Z",
"spacegroup": 11
},
{
"id": "mp-850529",
"created_at": "2022-09-04T14:42:38.317852Z",
"structure_string": "Sr4 Ca4 I16\n1.0\n16.326428 0.000000 0.000000\n0.000000 8.104518 0.000000\n0.000000 0.604509 8.348443\nSr Ca I\n4 4 16\ndirect\n0.866346 0.345322 0.893867 Sr\n0.633654 0.345322 0.393867 Sr\n0.366346 0.654678 0.606133 Sr\n0.133654 0.654678 0.106133 Sr\n0.136576 0.226987 0.742003 Ca\n0.363424 0.226987 0.242003 Ca\n0.636576 0.773013 0.757997 Ca\n0.863424 0.773013 0.257997 Ca\n0.704635 0.125716 0.728272 I\n0.449839 0.268842 0.568394 I\n0.279699 0.409540 0.926340 I\n0.795365 0.125716 0.228272 I\n0.970265 0.234504 0.592087 I\n0.050161 0.268842 0.068394 I\n0.220301 0.409540 0.426340 I\n0.529735 0.234504 0.092087 I\n0.470265 0.765496 0.907913 I\n0.779699 0.590460 0.573660 I\n0.949839 0.731158 0.931606 I\n0.029735 0.765496 0.407913 I\n0.204635 0.874284 0.771728 I\n0.720301 0.590460 0.073660 I\n0.550161 0.731158 0.431606 I\n0.295365 0.874284 0.271728 I\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Sr",
"Ca",
"I"
],
"chemical_system": "Ca-I-Sr",
"density": 3.82010187384773,
"density_atomic": 0.021726380782234715,
"volume": 1104.6478583135386,
"volume_molar": 27.718103720819435,
"formula_full": "Sr4 Ca4 I16",
"formula_reduced": "SrCaI4",
"formula_anonymous": "ABC4",
"energy": -83.40489301,
"energy_per_atom": -3.4752038754166663,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.34089301,
"band_gap": 3.3835,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000345,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.853000Z",
"spacegroup": 14
},
{
"id": "mp-1069129",
"created_at": "2022-09-04T14:42:38.342886Z",
"structure_string": "Mn1 N1 Cl3\n1.0\n4.504298 0.000000 0.000000\n0.000000 4.504298 0.000000\n0.000000 0.000000 4.504298\nMn N Cl\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 N\n0.500000 0.000000 0.500000 Cl\n0.000000 0.500000 0.500000 Cl\n0.500000 0.500000 0.000000 Cl\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Mn",
"N",
"Cl"
],
"chemical_system": "Cl-Mn-N",
"density": 3.185363105736711,
"density_atomic": 0.054712764410955315,
"volume": 91.38635296225013,
"volume_molar": 11.006829621634264,
"formula_full": "Mn1 N1 Cl3",
"formula_reduced": "MnNCl3",
"formula_anonymous": "ABC3",
"energy": -19.4123804,
"energy_per_atom": -3.88247608,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.2093804,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1784825,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:06.371000Z",
"spacegroup": 221
},
{
"id": "mp-11411",
"created_at": "2022-09-04T14:42:38.363615Z",
"structure_string": "Sc2 Ga2\n1.0\n2.013803 -5.134646 0.000000\n2.013803 5.134646 0.000000\n0.000000 0.000000 3.913685\nSc Ga\n2 2\ndirect\n0.138927 0.861073 0.250000 Sc\n0.861073 0.138927 0.750000 Sc\n0.418415 0.581585 0.250000 Ga\n0.581585 0.418415 0.750000 Ga\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Sc",
"Ga"
],
"chemical_system": "Ga-Sc",
"density": 4.705646545561079,
"density_atomic": 0.04942158131735606,
"volume": 80.93630137640426,
"volume_molar": 12.185244987062205,
"formula_full": "Sc2 Ga2",
"formula_reduced": "ScGa",
"formula_anonymous": "AB",
"energy": -21.13113492,
"energy_per_atom": -5.28278373,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.13113492,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0294455,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:51.063000Z",
"spacegroup": 63
},
{
"id": "mp-1183366",
"created_at": "2022-09-04T14:42:38.380433Z",
"structure_string": "Ba2 Cd6\n1.0\n3.792001 -6.387719 0.000000\n3.792001 6.387719 0.000000\n0.000000 0.000000 5.324224\nBa Cd\n2 6\ndirect\n0.332760 0.667240 0.250000 Ba\n0.667240 0.332760 0.750000 Ba\n0.140552 0.281718 0.750000 Cd\n0.718282 0.859448 0.750000 Cd\n0.140084 0.859916 0.750000 Cd\n0.859448 0.718282 0.250000 Cd\n0.281718 0.140552 0.250000 Cd\n0.859916 0.140084 0.250000 Cd\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Ba",
"Cd"
],
"chemical_system": "Ba-Cd",
"density": 6.110400293234832,
"density_atomic": 0.031016259843663126,
"volume": 257.9292293888383,
"volume_molar": 19.416076568723913,
"formula_full": "Ba2 Cd6",
"formula_reduced": "BaCd3",
"formula_anonymous": "AB3",
"energy": -11.36924482,
"energy_per_atom": -1.4211556025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.36924482,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012918,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.205000Z",
"spacegroup": 63
},
{
"id": "mp-1193617",
"created_at": "2022-09-04T14:42:38.433381Z",
"structure_string": "Cu2 H16 Br4 O8\n1.0\n4.222773 0.000000 0.000000\n0.000000 7.516313 0.000000\n-2.949212 0.000000 11.818848\nCu H Br O\n2 16 4 8\ndirect\n0.000000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.993878 0.524340 0.707564 H\n0.006122 0.024340 0.792436 H\n0.006122 0.475660 0.292436 H\n0.993878 0.975660 0.207564 H\n0.366076 0.503967 0.701512 H\n0.633924 0.003967 0.798488 H\n0.633924 0.496033 0.298488 H\n0.366076 0.996033 0.201512 H\n0.742220 0.528281 0.857879 H\n0.257780 0.028281 0.642121 H\n0.257780 0.471719 0.142121 H\n0.742220 0.971719 0.357879 H\n0.774676 0.331334 0.815451 H\n0.225324 0.831334 0.684549 H\n0.225324 0.668666 0.184549 H\n0.774676 0.168666 0.315451 H\n0.386312 0.254549 0.523997 Br\n0.613688 0.754549 0.976003 Br\n0.613688 0.745451 0.476003 Br\n0.386312 0.245451 0.023997 Br\n0.154784 0.564439 0.663997 O\n0.845216 0.064439 0.836003 O\n0.845216 0.435561 0.336003 O\n0.154784 0.935561 0.163997 O\n0.737169 0.455479 0.789480 O\n0.262831 0.955479 0.710520 O\n0.262831 0.544521 0.210520 O\n0.737169 0.044521 0.289480 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Cu",
"H",
"Br",
"O"
],
"chemical_system": "Br-Cu-H-O",
"density": 2.6153756285944434,
"density_atomic": 0.07997302328895084,
"volume": 375.12649598861464,
"volume_molar": 7.530215205496709,
"formula_full": "Cu2 H16 Br4 O8",
"formula_reduced": "CuH8(BrO2)2",
"formula_anonymous": "AB2C4D8",
"energy": -142.53705262,
"energy_per_atom": -4.751235087333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -134.90505262,
"band_gap": 0.5915,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.1218432,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:49.448000Z",
"spacegroup": 14
},
{
"id": "mp-505397",
"created_at": "2022-09-04T14:42:41.013172Z",
"structure_string": "K2 Pu1 Cl6\n1.0\n3.721960 6.406150 0.000000\n-3.721960 6.406150 0.000000\n0.000000 4.314222 6.082800\nK Pu Cl\n2 1 6\ndirect\n0.727373 0.727373 0.781817 K\n0.272627 0.272627 0.218183 K\n0.000000 0.000000 0.000000 Pu\n0.752340 0.752340 0.238344 Cl\n0.247660 0.247660 0.761656 Cl\n0.752619 0.252623 0.755663 Cl\n0.747376 0.247381 0.244337 Cl\n0.247381 0.747376 0.244337 Cl\n0.252624 0.752619 0.755663 Cl\n",
"nsites": 9,
"nelements": 3,
"elements": [
"K",
"Pu",
"Cl"
],
"chemical_system": "Cl-K-Pu",
"density": 3.062183495117953,
"density_atomic": 0.03102702757081164,
"volume": 290.06968132734244,
"volume_molar": 19.40933834624,
"formula_full": "K2 Pu1 Cl6",
"formula_reduced": "K2PuCl6",
"formula_anonymous": "AB2C6",
"energy": -47.891925220000005,
"energy_per_atom": -5.3213250244444446,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.20792522,
"band_gap": 0.3467000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:55.445000Z",
"spacegroup": 12
},
{
"id": "mp-1215834",
"created_at": "2022-09-04T14:42:38.176458Z",
"structure_string": "Yb4 Sm8 Cu4 S20\n1.0\n3.881322 0.000000 0.000000\n0.000000 11.710255 0.000000\n0.000000 0.000000 16.665698\nYb Sm Cu S\n4 8 4 20\ndirect\n0.250000 0.801860 0.370457 Yb\n0.250000 0.301860 0.129543 Yb\n0.750000 0.198140 0.629543 Yb\n0.750000 0.698140 0.870457 Yb\n0.250000 0.872953 0.602347 Sm\n0.250000 0.372953 0.897653 Sm\n0.750000 0.127047 0.397653 Sm\n0.750000 0.627047 0.102347 Sm\n0.750000 0.963681 0.184679 Sm\n0.750000 0.463681 0.315321 Sm\n0.250000 0.036319 0.815321 Sm\n0.250000 0.536319 0.684679 Sm\n0.750000 0.588372 0.497443 Cu\n0.750000 0.088372 0.002557 Cu\n0.250000 0.411628 0.502557 Cu\n0.250000 0.911628 0.997443 Cu\n0.750000 0.734064 0.264665 S\n0.750000 0.234064 0.235335 S\n0.250000 0.265936 0.735335 S\n0.250000 0.765936 0.764665 S\n0.250000 0.811556 0.113546 S\n0.250000 0.311556 0.386454 S\n0.750000 0.188444 0.886454 S\n0.750000 0.688444 0.613546 S\n0.750000 0.887310 0.475827 S\n0.750000 0.387310 0.024173 S\n0.250000 0.112690 0.524173 S\n0.250000 0.612690 0.975827 S\n0.250000 0.578896 0.420245 S\n0.250000 0.078896 0.079755 S\n0.750000 0.421104 0.579755 S\n0.750000 0.921104 0.920245 S\n0.250000 0.009940 0.302421 S\n0.250000 0.509940 0.197579 S\n0.750000 0.990060 0.697579 S\n0.750000 0.490060 0.802421 S\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Yb",
"Sm",
"Cu",
"S"
],
"chemical_system": "Cu-S-Sm-Yb",
"density": 6.117378122741829,
"density_atomic": 0.04752618638653411,
"volume": 757.4771454879474,
"volume_molar": 12.671205535031717,
"formula_full": "Yb4 Sm8 Cu4 S20",
"formula_reduced": "YbSm2CuS5",
"formula_anonymous": "ABC2D5",
"energy": -210.46167801,
"energy_per_atom": -5.8461577225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -200.40167801,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0203668,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:48.293000Z",
"spacegroup": 62
},
{
"id": "mp-1245766",
"created_at": "2022-09-04T14:42:38.238348Z",
"structure_string": "Li24 Os8 N16\n1.0\n8.470504 0.000000 0.000000\n5.647002 7.986067 0.000000\n-5.647002 3.993034 6.916138\nLi Os N\n24 8 16\ndirect\n0.222558 0.041982 0.987553 Li\n0.777442 0.764540 0.512447 Li\n0.777442 0.458018 0.764994 Li\n0.222558 0.735460 0.735006 Li\n0.247453 0.764994 0.276987 Li\n0.752547 0.735006 0.029534 Li\n0.247453 0.987553 0.470466 Li\n0.752547 0.512447 0.223013 Li\n0.693478 0.029534 0.735460 Li\n0.693478 0.276987 0.458018 Li\n0.306522 0.223013 0.764540 Li\n0.306522 0.470466 0.041982 Li\n0.777442 0.958018 0.012447 Li\n0.222558 0.235460 0.487553 Li\n0.222558 0.541982 0.235006 Li\n0.777442 0.264540 0.264994 Li\n0.752547 0.235006 0.723013 Li\n0.247453 0.264994 0.970466 Li\n0.752547 0.012447 0.529534 Li\n0.247453 0.487553 0.776987 Li\n0.306522 0.970466 0.264540 Li\n0.306522 0.723013 0.541982 Li\n0.693478 0.776987 0.235460 Li\n0.693478 0.529534 0.958018 Li\n0.227960 0.000000 0.727960 Os\n0.772040 0.727960 0.772040 Os\n0.772040 0.500000 0.500000 Os\n0.227960 0.772040 0.000000 Os\n0.772040 0.000000 0.272040 Os\n0.227960 0.272040 0.227960 Os\n0.227960 0.500000 0.500000 Os\n0.772040 0.227960 0.000000 Os\n0.000000 0.000000 0.500000 N\n0.000000 0.500000 0.000000 N\n0.000000 0.500000 0.500000 N\n0.000000 0.000000 0.000000 N\n0.500000 0.979642 0.750000 N\n0.500000 0.520358 0.250000 N\n0.000000 0.250000 0.729642 N\n0.000000 0.750000 0.770358 N\n0.540717 0.729642 0.520358 N\n0.459283 0.770358 0.979642 N\n0.500000 0.020358 0.250000 N\n0.500000 0.479642 0.750000 N\n0.000000 0.750000 0.270358 N\n0.000000 0.250000 0.229642 N\n0.459283 0.270358 0.479642 N\n0.540717 0.229642 0.020358 N\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Li",
"Os",
"N"
],
"chemical_system": "Li-N-Os",
"density": 6.788155377895814,
"density_atomic": 0.10259717099659318,
"volume": 467.84915737680404,
"volume_molar": 5.8696947503552215,
"formula_full": "Li24 Os8 N16",
"formula_reduced": "Li3OsN2",
"formula_anonymous": "AB2C3",
"energy": -278.5654866,
"energy_per_atom": -5.8034476375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -272.7894866,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0494563,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:52.320000Z",
"spacegroup": 206
},
{
"id": "mp-30186",
"created_at": "2022-09-04T14:42:38.262902Z",
"structure_string": "Ba6 Si46\n1.0\n10.310639 0.000000 0.000000\n0.000000 10.310639 0.000000\n0.000000 0.000000 10.310639\nBa Si\n6 46\ndirect\n0.250000 0.500000 0.000000 Ba\n0.750000 0.500000 0.000000 Ba\n0.500000 0.000000 0.250000 Ba\n0.500000 0.000000 0.750000 Ba\n0.000000 0.750000 0.500000 Ba\n0.000000 0.250000 0.500000 Ba\n0.250000 0.000000 0.500000 Si\n0.750000 0.000000 0.500000 Si\n0.000000 0.500000 0.250000 Si\n0.000000 0.500000 0.750000 Si\n0.500000 0.750000 0.000000 Si\n0.500000 0.250000 0.000000 Si\n0.184250 0.184250 0.184250 Si\n0.684250 0.315750 0.684250 Si\n0.684250 0.684250 0.315750 Si\n0.315750 0.684250 0.684250 Si\n0.815750 0.815750 0.184250 Si\n0.184250 0.815750 0.815750 Si\n0.815750 0.184250 0.815750 Si\n0.315750 0.315750 0.315750 Si\n0.815750 0.815750 0.815750 Si\n0.315750 0.684250 0.315750 Si\n0.315750 0.315750 0.684250 Si\n0.684250 0.315750 0.315750 Si\n0.184250 0.184250 0.815750 Si\n0.815750 0.184250 0.184250 Si\n0.184250 0.815750 0.184250 Si\n0.684250 0.684250 0.684250 Si\n0.000000 0.304430 0.120552 Si\n0.500000 0.379448 0.804430 Si\n0.500000 0.620552 0.195570 Si\n0.620552 0.804430 0.500000 Si\n0.379448 0.804430 0.500000 Si\n0.195570 0.500000 0.620552 Si\n0.804430 0.500000 0.620552 Si\n0.120552 0.000000 0.304430 Si\n0.304430 0.120552 0.000000 Si\n0.695570 0.879448 0.000000 Si\n0.120552 0.000000 0.695570 Si\n0.695570 0.120552 0.000000 Si\n0.879448 0.000000 0.304430 Si\n0.879448 0.000000 0.695570 Si\n0.304430 0.879448 0.000000 Si\n0.000000 0.695570 0.879448 Si\n0.000000 0.304430 0.879448 Si\n0.000000 0.695570 0.120552 Si\n0.804430 0.500000 0.379448 Si\n0.195570 0.500000 0.379448 Si\n0.620552 0.195570 0.500000 Si\n0.379448 0.195570 0.500000 Si\n0.500000 0.620552 0.804430 Si\n0.500000 0.379448 0.195570 Si\n",
"nsites": 52,
"nelements": 2,
"elements": [
"Ba",
"Si"
],
"chemical_system": "Ba-Si",
"density": 3.2054312415834407,
"density_atomic": 0.04744020961717727,
"volume": 1096.1165732533295,
"volume_molar": 12.694169795193082,
"formula_full": "Ba6 Si46",
"formula_reduced": "Ba3Si23",
"formula_anonymous": "A3B23",
"energy": -262.24127690999995,
"energy_per_atom": -5.0431014790384605,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -265.50727691,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004347,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:48.134000Z",
"spacegroup": 223
},
{
"id": "mp-1197003",
"created_at": "2022-09-04T14:42:38.318667Z",
"structure_string": "Pr8 Co56 B4\n1.0\n8.618583 0.000000 0.000000\n0.000000 8.618583 0.000000\n0.000000 0.000000 11.828713\nPr Co B\n8 56 4\ndirect\n0.225287 0.774713 0.500000 Pr\n0.774713 0.225287 0.500000 Pr\n0.274713 0.274713 0.000000 Pr\n0.725287 0.725287 0.000000 Pr\n0.644554 0.644554 0.500000 Pr\n0.355446 0.355446 0.500000 Pr\n0.855446 0.144554 0.000000 Pr\n0.144554 0.855446 0.000000 Pr\n0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.500000 0.500000 0.116047 Co\n0.000000 0.000000 0.616047 Co\n0.500000 0.500000 0.883953 Co\n0.000000 0.000000 0.383953 Co\n0.182041 0.817959 0.253140 Co\n0.817959 0.182041 0.253140 Co\n0.317959 0.317959 0.753140 Co\n0.682041 0.682041 0.753140 Co\n0.817959 0.182041 0.746860 Co\n0.182041 0.817959 0.746860 Co\n0.682041 0.682041 0.246860 Co\n0.317959 0.317959 0.246860 Co\n0.401201 0.598799 0.293375 Co\n0.598799 0.401201 0.293375 Co\n0.098799 0.098799 0.793375 Co\n0.901201 0.901201 0.793375 Co\n0.598799 0.401201 0.706625 Co\n0.401201 0.598799 0.706625 Co\n0.901201 0.901201 0.206625 Co\n0.098799 0.098799 0.206625 Co\n0.139366 0.536309 0.320514 Co\n0.860634 0.463691 0.320514 Co\n0.360634 0.036309 0.820514 Co\n0.639366 0.963691 0.820514 Co\n0.860634 0.463691 0.679486 Co\n0.139366 0.536309 0.679486 Co\n0.639366 0.963691 0.179486 Co\n0.360634 0.036309 0.179486 Co\n0.536309 0.139366 0.320514 Co\n0.463691 0.860634 0.320514 Co\n0.036309 0.360634 0.820514 Co\n0.963691 0.639366 0.820514 Co\n0.463691 0.860634 0.679486 Co\n0.536309 0.139366 0.679486 Co\n0.963691 0.639366 0.179486 Co\n0.036309 0.360634 0.179486 Co\n0.930493 0.724470 0.372840 Co\n0.069507 0.275530 0.372840 Co\n0.569507 0.224470 0.872840 Co\n0.430493 0.775530 0.872840 Co\n0.069507 0.275530 0.627160 Co\n0.930493 0.724470 0.627160 Co\n0.430493 0.775530 0.127160 Co\n0.569507 0.224470 0.127160 Co\n0.724470 0.930493 0.372840 Co\n0.275530 0.069507 0.372840 Co\n0.224470 0.569507 0.872840 Co\n0.775530 0.430493 0.872840 Co\n0.275530 0.069507 0.627160 Co\n0.724470 0.930493 0.627160 Co\n0.775530 0.430493 0.127160 Co\n0.224470 0.569507 0.127160 Co\n0.877952 0.877952 0.500000 B\n0.122048 0.122048 0.500000 B\n0.622048 0.377952 0.000000 B\n0.377952 0.622048 0.000000 B\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Pr",
"Co",
"B"
],
"chemical_system": "B-Co-Pr",
"density": 8.44931736374648,
"density_atomic": 0.0773926435318728,
"volume": 878.6364814117686,
"volume_molar": 7.781283188136463,
"formula_full": "Pr8 Co56 B4",
"formula_reduced": "Pr2Co14B",
"formula_anonymous": "AB2C14",
"energy": -470.17484,
"energy_per_atom": -6.914335882352941,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -470.17484,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 72.7237315,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:53.338000Z",
"spacegroup": 136
}
]
}