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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-elements&page=10222",
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"results": [
{
"id": "mp-16904",
"created_at": "2022-09-04T14:42:16.658646Z",
"structure_string": "Ba8 Cd4 Te12\n1.0\n4.819325 0.000000 0.000000\n0.000000 10.011144 0.000000\n0.000000 0.000000 19.381728\nBa Cd Te\n8 4 12\ndirect\n0.250000 0.253450 0.537049 Ba\n0.750000 0.746550 0.462951 Ba\n0.250000 0.753450 0.962951 Ba\n0.750000 0.246550 0.037049 Ba\n0.250000 0.426363 0.285439 Ba\n0.750000 0.573637 0.714561 Ba\n0.250000 0.926363 0.214561 Ba\n0.750000 0.073637 0.785439 Ba\n0.750000 0.130477 0.364082 Cd\n0.250000 0.369523 0.864082 Cd\n0.750000 0.630477 0.135918 Cd\n0.250000 0.869523 0.635918 Cd\n0.250000 0.113208 0.928267 Te\n0.750000 0.886792 0.071733 Te\n0.250000 0.613208 0.571733 Te\n0.750000 0.386792 0.428267 Te\n0.250000 0.988261 0.403200 Te\n0.750000 0.511739 0.903200 Te\n0.250000 0.488261 0.096800 Te\n0.750000 0.011739 0.596800 Te\n0.750000 0.192173 0.220277 Te\n0.250000 0.807827 0.779723 Te\n0.750000 0.692173 0.279723 Te\n0.250000 0.307827 0.720277 Te\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Ba-Cd-Te",
"density": 5.468412246853906,
"density_atomic": 0.025665446509953716,
"volume": 935.1093888310958,
"volume_molar": 23.464001523076796,
"formula_full": "Ba8 Cd4 Te12",
"formula_reduced": "Ba2CdTe3",
"formula_anonymous": "AB2C3",
"energy": -93.6896401,
"energy_per_atom": -3.9037350041666667,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:39.514000Z",
"spacegroup": 62
},
{
"id": "mp-1183198",
"created_at": "2022-09-04T14:41:27.562193Z",
"structure_string": "Ba2 Cd1 Sn1\n1.0\n0.000000 4.280034 4.280034\n4.280034 0.000000 4.280034\n4.280034 4.280034 0.000000\nBa Cd Sn\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.500000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Sn\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ba",
"Cd",
"Sn"
],
"chemical_system": "Ba-Cd-Sn",
"density": 5.355928905357901,
"density_atomic": 0.025508700730375637,
"volume": 156.80924098328612,
"volume_molar": 23.608183041752746,
"formula_full": "Ba2 Cd1 Sn1",
"formula_reduced": "Ba2CdSn",
"formula_anonymous": "ABC2",
"energy": -10.86683855,
"energy_per_atom": -2.7167096375,
"energy_above_hull": null,
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"energy_uncorrected": -10.86683855,
"band_gap": 0.0,
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"total_magnetization": 0.0003873,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:30.792000Z",
"spacegroup": 225
},
{
"id": "mp-1227971",
"created_at": "2022-09-04T14:42:23.123306Z",
"structure_string": "Ba2 Cd2 Sn2\n1.0\n2.639534 6.116206 0.000000\n-2.639534 6.116206 0.000000\n0.000000 5.957685 6.116185\nBa Cd Sn\n2 2 2\ndirect\n0.543043 0.543043 0.707183 Ba\n0.456957 0.456957 0.292817 Ba\n0.160315 0.160315 0.277382 Cd\n0.839685 0.839685 0.722618 Cd\n0.839250 0.839250 0.101927 Sn\n0.160750 0.160750 0.898073 Sn\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ba",
"Cd",
"Sn"
],
"chemical_system": "Ba-Cd-Sn",
"density": 6.196341178860755,
"density_atomic": 0.03038304356841059,
"volume": 197.47857012712944,
"volume_molar": 19.82072910648508,
"formula_full": "Ba2 Cd2 Sn2",
"formula_reduced": "BaCdSn",
"formula_anonymous": "ABC",
"energy": -16.87175056,
"energy_per_atom": -2.8119584266666666,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -16.87175056,
"band_gap": 0.0,
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"total_magnetization": 0.0006341,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.592000Z",
"spacegroup": 12
},
{
"id": "mp-1093694",
"created_at": "2022-09-04T14:46:35.391886Z",
"structure_string": "Ba2 Cd1 Sn1\n1.0\n-6.844492 6.943532 9.799033\n6.844492 -6.943532 9.799033\n6.844492 6.943532 -9.799033\nBa Cd Sn\n2 1 1\ndirect\n0.000000 0.268768 0.268768 Ba\n0.000000 0.731232 0.731232 Ba\n0.000000 0.000000 0.000000 Cd\n0.000000 0.500000 0.500000 Sn\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ba",
"Cd",
"Sn"
],
"chemical_system": "Ba-Cd-Sn",
"density": 0.4508598716962968,
"density_atomic": 0.002147311837341849,
"volume": 1862.7941831455594,
"volume_molar": 280.45021944529447,
"formula_full": "Ba2 Cd1 Sn1",
"formula_reduced": "Ba2CdSn",
"formula_anonymous": "ABC2",
"energy": -4.7899108,
"energy_per_atom": -1.1974777,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -4.7899108,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0014579,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:43.599000Z",
"spacegroup": 71
},
{
"id": "mp-16870",
"created_at": "2022-09-04T14:41:53.548472Z",
"structure_string": "Ba8 Cd4 Se12\n1.0\n4.559063 0.000000 0.000000\n0.000000 9.415434 0.000000\n0.000000 0.000000 18.189186\nBa Cd Se\n8 4 12\ndirect\n0.250000 0.760222 0.960438 Ba\n0.750000 0.739778 0.460438 Ba\n0.250000 0.260222 0.539562 Ba\n0.750000 0.239778 0.039562 Ba\n0.250000 0.422155 0.284407 Ba\n0.750000 0.577845 0.715593 Ba\n0.250000 0.922155 0.215593 Ba\n0.750000 0.077845 0.784407 Ba\n0.750000 0.124479 0.366791 Cd\n0.750000 0.624479 0.133209 Cd\n0.250000 0.875521 0.633209 Cd\n0.250000 0.375521 0.866791 Cd\n0.250000 0.984986 0.404126 Se\n0.750000 0.015014 0.595874 Se\n0.250000 0.484986 0.095874 Se\n0.750000 0.515014 0.904126 Se\n0.250000 0.118135 0.927924 Se\n0.750000 0.881865 0.072076 Se\n0.250000 0.618135 0.572076 Se\n0.750000 0.185627 0.222828 Se\n0.250000 0.314373 0.722828 Se\n0.750000 0.685627 0.277172 Se\n0.250000 0.814373 0.777172 Se\n0.750000 0.381865 0.427924 Se\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ba",
"Cd",
"Se"
],
"chemical_system": "Ba-Cd-Se",
"density": 5.307942341388375,
"density_atomic": 0.030738455412112856,
"volume": 780.7809363948234,
"volume_molar": 19.591552923725978,
"formula_full": "Ba8 Cd4 Se12",
"formula_reduced": "Ba2CdSe3",
"formula_anonymous": "AB2C3",
"energy": -104.36942118,
"energy_per_atom": -4.3487258825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -98.70542118,
"band_gap": 1.5747999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001552,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:36.114000Z",
"spacegroup": 62
},
{
"id": "mp-1104804",
"created_at": "2022-09-04T14:45:08.447195Z",
"structure_string": "Ba4 Cd4 Sb6\n1.0\n2.459742 9.172512 0.000000\n-2.459742 9.172512 0.000000\n0.000000 8.197868 10.948243\nBa Cd Sb\n4 4 6\ndirect\n0.264070 0.264070 0.337427 Ba\n0.735930 0.735930 0.662573 Ba\n0.398066 0.398066 0.944198 Ba\n0.601934 0.601934 0.055802 Ba\n0.041208 0.041208 0.689444 Cd\n0.958792 0.958792 0.310556 Cd\n0.408758 0.408758 0.654045 Cd\n0.591242 0.591242 0.345955 Cd\n0.079931 0.079931 0.875566 Sb\n0.920069 0.920069 0.124434 Sb\n0.155773 0.155773 0.195233 Sb\n0.844227 0.844227 0.804767 Sb\n0.386702 0.386702 0.458398 Sb\n0.613298 0.613298 0.541602 Sb\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ba",
"Cd",
"Sb"
],
"chemical_system": "Ba-Cd-Sb",
"density": 5.813268842330428,
"density_atomic": 0.02833842873531256,
"volume": 494.0288020469737,
"volume_molar": 21.250792753007513,
"formula_full": "Ba4 Cd4 Sb6",
"formula_reduced": "Ba2Cd2Sb3",
"formula_anonymous": "A2B2C3",
"energy": -46.94821885,
"energy_per_atom": -3.3534442035714287,
"energy_above_hull": null,
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"energy_uncorrected": -45.79621885,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 2.87e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:54.267000Z",
"spacegroup": 12
},
{
"id": "mp-570121",
"created_at": "2022-09-04T14:46:34.804893Z",
"structure_string": "Ba11 Cd6 Sb12\n1.0\n2.486742 17.351256 0.000000\n-2.486742 17.351256 0.000000\n0.000000 4.539491 12.631206\nBa Cd Sb\n11 6 12\ndirect\n0.113233 0.113234 0.490461 Ba\n0.126070 0.126070 0.980614 Ba\n0.017932 0.017932 0.320851 Ba\n0.280620 0.280620 0.865216 Ba\n0.199395 0.199395 0.653418 Ba\n0.800605 0.800605 0.346582 Ba\n0.000000 0.000000 0.000000 Ba\n0.886766 0.886766 0.509539 Ba\n0.873930 0.873930 0.019386 Ba\n0.982068 0.982068 0.679149 Ba\n0.719380 0.719380 0.134784 Ba\n0.400540 0.400540 0.745976 Cd\n0.781611 0.781611 0.671344 Cd\n0.546024 0.546024 0.759708 Cd\n0.218389 0.218389 0.328656 Cd\n0.453976 0.453976 0.240292 Cd\n0.599460 0.599460 0.254024 Cd\n0.453511 0.453511 0.879784 Sb\n0.307292 0.307292 0.544119 Sb\n0.692708 0.692708 0.455881 Sb\n0.913487 0.913487 0.235715 Sb\n0.146999 0.146999 0.217235 Sb\n0.546489 0.546489 0.120216 Sb\n0.706620 0.706620 0.856752 Sb\n0.458024 0.458024 0.506326 Sb\n0.541976 0.541976 0.493674 Sb\n0.853001 0.853001 0.782765 Sb\n0.086513 0.086513 0.764285 Sb\n0.293380 0.293380 0.143248 Sb\n",
"nsites": 29,
"nelements": 3,
"elements": [
"Ba",
"Cd",
"Sb"
],
"chemical_system": "Ba-Cd-Sb",
"density": 5.554578371773179,
"density_atomic": 0.0266048942698722,
"volume": 1090.0250046413473,
"volume_molar": 22.635462102999472,
"formula_full": "Ba11 Cd6 Sb12",
"formula_reduced": "Ba11(CdSb2)6",
"formula_anonymous": "A6B11C12",
"energy": -101.10105656,
"energy_per_atom": -3.4862433296551725,
"energy_above_hull": null,
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"energy_uncorrected": -98.79705656,
"band_gap": 0.1636999999999999,
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"total_magnetization": 0.0017789,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:35.239000Z",
"spacegroup": 12
},
{
"id": "mp-8150",
"created_at": "2022-09-04T14:41:06.118536Z",
"structure_string": "Ba1 Cd2 Sb2\n1.0\n2.436532 -4.220197 0.000000\n2.436532 4.220197 0.000000\n0.000000 0.000000 8.171563\nBa Cd Sb\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.666667 0.333333 0.632757 Cd\n0.333333 0.666667 0.367243 Cd\n0.666667 0.333333 0.263130 Sb\n0.333333 0.666667 0.736870 Sb\n",
"nsites": 5,
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"elements": [
"Ba",
"Cd",
"Sb"
],
"chemical_system": "Ba-Cd-Sb",
"density": 5.9847287345109885,
"density_atomic": 0.029752949929827018,
"volume": 168.05056344976242,
"volume_molar": 20.24048295783561,
"formula_full": "Ba1 Cd2 Sb2",
"formula_reduced": "Ba(CdSb)2",
"formula_anonymous": "AB2C2",
"energy": -15.11659029,
"energy_per_atom": -3.023318058,
"energy_above_hull": null,
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"total_magnetization": 0.0024469,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.871000Z",
"spacegroup": 164
},
{
"id": "mp-30040",
"created_at": "2022-09-04T14:43:58.937702Z",
"structure_string": "Ba2 Cd2 Sb4\n1.0\n-2.306674 2.306674 12.411294\n2.306674 -2.306674 12.411294\n2.306674 2.306674 -12.411294\nBa Cd Sb\n2 2 4\ndirect\n0.887766 0.887766 0.000000 Ba\n0.112234 0.112234 0.000000 Ba\n0.250000 0.750000 0.500000 Cd\n0.750000 0.250000 0.500000 Cd\n0.674367 0.674367 0.000000 Sb\n0.325633 0.325633 0.000000 Sb\n0.000000 0.500000 0.500000 Sb\n0.500000 0.000000 0.500000 Sb\n",
"nsites": 8,
"nelements": 3,
"elements": [
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"Cd",
"Sb"
],
"chemical_system": "Ba-Cd-Sb",
"density": 6.2015997744870095,
"density_atomic": 0.030285900516201517,
"volume": 264.1493191104019,
"volume_molar": 19.88430476676248,
"formula_full": "Ba2 Cd2 Sb4",
"formula_reduced": "BaCdSb2",
"formula_anonymous": "ABC2",
"energy": -27.72054409,
"energy_per_atom": -3.46506801125,
"energy_above_hull": null,
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"energy_uncorrected": -26.95254409,
"band_gap": 0.0,
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"total_magnetization": 0.0002615,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:16.884000Z",
"spacegroup": 139
},
{
"id": "mp-571069",
"created_at": "2022-09-04T14:44:24.867902Z",
"structure_string": "Ba3 Cd2 Sb4\n1.0\n2.469206 9.078652 0.000000\n-2.469206 9.078652 0.000000\n0.000000 2.941024 7.255804\nBa Cd Sb\n3 2 4\ndirect\n0.857909 0.857909 0.590649 Ba\n0.142091 0.142091 0.409351 Ba\n0.000000 0.000000 0.000000 Ba\n0.331869 0.331869 0.971659 Cd\n0.668131 0.668131 0.028341 Cd\n0.497877 0.497877 0.685499 Sb\n0.792448 0.792448 0.197361 Sb\n0.502123 0.502123 0.314501 Sb\n0.207552 0.207552 0.802639 Sb\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Ba",
"Cd",
"Sb"
],
"chemical_system": "Ba-Cd-Sb",
"density": 5.73667849683731,
"density_atomic": 0.027666121400660416,
"volume": 325.3076161151075,
"volume_molar": 21.767202828280247,
"formula_full": "Ba3 Cd2 Sb4",
"formula_reduced": "Ba3(CdSb2)2",
"formula_anonymous": "A2B3C4",
"energy": -31.76148348,
"energy_per_atom": -3.52905372,
"energy_above_hull": null,
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"energy_uncorrected": -30.99348348,
"band_gap": 0.0,
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"total_magnetization": 0.0007548,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:22.191000Z",
"spacegroup": 12
},
{
"id": "mp-684034",
"created_at": "2022-09-04T14:47:36.713791Z",
"structure_string": "Ba84 Cd16 Sb72\n1.0\n9.231220 -9.668858 0.000000\n9.231220 9.668858 0.000000\n0.000000 0.000000 37.836663\nBa Cd Sb\n84 16 72\ndirect\n0.895485 0.104515 0.377817 Ba\n0.767514 0.892671 0.670191 Ba\n0.563534 0.757750 0.322922 Ba\n0.392671 0.267514 0.170191 Ba\n0.063459 0.242024 0.075659 Ba\n0.323068 0.001700 0.531447 Ba\n0.498300 0.176932 0.968553 Ba\n0.936541 0.757976 0.924341 Ba\n0.485484 0.269490 0.277494 Ba\n0.267514 0.392671 0.829809 Ba\n0.104515 0.895485 0.622183 Ba\n0.755642 0.244358 0.542465 Ba\n0.411710 0.939926 0.129098 Ba\n0.924546 0.824401 0.439281 Ba\n0.242250 0.436466 0.322922 Ba\n0.269007 0.730993 0.796102 Ba\n0.007319 0.729803 0.718704 Ba\n0.255642 0.744358 0.957535 Ba\n0.988092 0.773101 0.039078 Ba\n0.604515 0.395485 0.877817 Ba\n0.742024 0.563459 0.575659 Ba\n0.560074 0.088290 0.370902 Ba\n0.730510 0.514516 0.277494 Ba\n0.270197 0.992681 0.718704 Ba\n0.324401 0.424546 0.939281 Ba\n0.063534 0.257750 0.177078 Ba\n0.742250 0.936466 0.177078 Ba\n0.892671 0.767514 0.329809 Ba\n0.436541 0.257976 0.575659 Ba\n0.985484 0.769490 0.222506 Ba\n0.769007 0.230993 0.703898 Ba\n0.936466 0.742250 0.822922 Ba\n0.726899 0.511908 0.460922 Ba\n0.730993 0.269007 0.203898 Ba\n0.770197 0.492681 0.781296 Ba\n0.436466 0.242250 0.677078 Ba\n0.773101 0.988092 0.960922 Ba\n0.607329 0.732486 0.829809 Ba\n0.514516 0.730510 0.722506 Ba\n0.488092 0.273101 0.460922 Ba\n0.257750 0.063534 0.822922 Ba\n0.232486 0.107329 0.329809 Ba\n0.269490 0.485484 0.722506 Ba\n0.998300 0.676932 0.531447 Ba\n0.176932 0.498300 0.031447 Ba\n0.911710 0.439926 0.370902 Ba\n0.563459 0.742024 0.424341 Ba\n0.244358 0.755642 0.457535 Ba\n0.939926 0.411710 0.870902 Ba\n0.823068 0.501700 0.968553 Ba\n0.011908 0.226899 0.960922 Ba\n0.395485 0.604515 0.122183 Ba\n0.744358 0.255642 0.042465 Ba\n0.757976 0.936541 0.075659 Ba\n0.757750 0.563534 0.677078 Ba\n0.175599 0.075454 0.439281 Ba\n0.107329 0.232486 0.670191 Ba\n0.424546 0.324401 0.060719 Ba\n0.732486 0.607329 0.170191 Ba\n0.242024 0.063459 0.924341 Ba\n0.230993 0.769007 0.296102 Ba\n0.014516 0.230510 0.777494 Ba\n0.001700 0.323068 0.468553 Ba\n0.501700 0.823068 0.031447 Ba\n0.273101 0.488092 0.539078 Ba\n0.824401 0.924546 0.560719 Ba\n0.229803 0.507319 0.218704 Ba\n0.439926 0.911710 0.629098 Ba\n0.230510 0.014516 0.222506 Ba\n0.676932 0.998300 0.468553 Ba\n0.729803 0.007319 0.281296 Ba\n0.507319 0.229803 0.781296 Ba\n0.575454 0.675599 0.939281 Ba\n0.075454 0.175599 0.560719 Ba\n0.675599 0.575454 0.060719 Ba\n0.588290 0.060074 0.870902 Ba\n0.226899 0.011908 0.039078 Ba\n0.511908 0.726899 0.539078 Ba\n0.769490 0.985484 0.777494 Ba\n0.492681 0.770197 0.218704 Ba\n0.992681 0.270197 0.281296 Ba\n0.060074 0.588290 0.129098 Ba\n0.088290 0.560074 0.629098 Ba\n0.257976 0.436541 0.424341 Ba\n0.611394 0.152357 0.126928 Cd\n0.347643 0.888606 0.373072 Cd\n0.490375 0.509625 0.354389 Cd\n0.509625 0.490375 0.645611 Cd\n0.009625 0.990375 0.854389 Cd\n0.888606 0.347643 0.626928 Cd\n0.648478 0.351522 0.373071 Cd\n0.148478 0.851522 0.126929 Cd\n0.152357 0.611394 0.873072 Cd\n0.652357 0.111394 0.626928 Cd\n0.851522 0.148478 0.873071 Cd\n0.388606 0.847643 0.873072 Cd\n0.111394 0.652357 0.373072 Cd\n0.847643 0.388606 0.126928 Cd\n0.990375 0.009625 0.145611 Cd\n0.351522 0.648478 0.626929 Cd\n0.379226 0.620774 0.876228 Sb\n0.466553 0.920751 0.942601 Sb\n0.535239 0.071146 0.200929 Sb\n0.257223 0.742777 0.689376 Sb\n0.022451 0.977549 0.288369 Sb\n0.754444 0.754444 0.000000 Sb\n0.254698 0.745302 0.563481 Sb\n0.197361 0.075210 0.130024 Sb\n0.533447 0.079249 0.057399 Sb\n0.420751 0.966553 0.442601 Sb\n0.245556 0.245556 0.000000 Sb\n0.242777 0.757223 0.189376 Sb\n0.594157 0.769837 0.121776 Sb\n0.754698 0.245302 0.936519 Sb\n0.069564 0.930436 0.515937 Sb\n0.736676 0.763324 0.250000 Sb\n0.966553 0.420751 0.557399 Sb\n0.245302 0.754698 0.063481 Sb\n0.120774 0.879226 0.376228 Sb\n0.236676 0.263324 0.250000 Sb\n0.424790 0.302639 0.369976 Sb\n0.571146 0.035239 0.700929 Sb\n0.230163 0.405843 0.121776 Sb\n0.697361 0.575210 0.369976 Sb\n0.075210 0.197361 0.869976 Sb\n0.924790 0.802639 0.130024 Sb\n0.079249 0.533447 0.942601 Sb\n0.035239 0.571146 0.299071 Sb\n0.454840 0.545160 0.470046 Sb\n0.954840 0.045160 0.029954 Sb\n0.769837 0.594157 0.878224 Sb\n0.545160 0.454840 0.529954 Sb\n0.930436 0.069564 0.484063 Sb\n0.159380 0.840620 0.874840 Sb\n0.579249 0.033447 0.557399 Sb\n0.964761 0.428854 0.700929 Sb\n0.939235 0.060765 0.223112 Sb\n0.757223 0.242777 0.810624 Sb\n0.340620 0.659380 0.374840 Sb\n0.840620 0.159380 0.125160 Sb\n0.060765 0.939235 0.776888 Sb\n0.405843 0.230163 0.878224 Sb\n0.905843 0.730163 0.621776 Sb\n0.522451 0.477549 0.211631 Sb\n0.928854 0.464761 0.200929 Sb\n0.620774 0.379226 0.123772 Sb\n0.745302 0.254698 0.436519 Sb\n0.263324 0.236676 0.750000 Sb\n0.254444 0.254444 0.500000 Sb\n0.045160 0.954840 0.970046 Sb\n0.094157 0.269837 0.378224 Sb\n0.430436 0.569564 0.015937 Sb\n0.742777 0.257223 0.310624 Sb\n0.763324 0.736676 0.750000 Sb\n0.071146 0.535239 0.799071 Sb\n0.269837 0.094157 0.621776 Sb\n0.569564 0.430436 0.984063 Sb\n0.560765 0.439235 0.723112 Sb\n0.920751 0.466553 0.057399 Sb\n0.745556 0.745556 0.500000 Sb\n0.977549 0.022451 0.711631 Sb\n0.428854 0.964761 0.299071 Sb\n0.477549 0.522451 0.788369 Sb\n0.302639 0.424790 0.630024 Sb\n0.033447 0.579249 0.442601 Sb\n0.879226 0.120774 0.623772 Sb\n0.659380 0.340620 0.625160 Sb\n0.730163 0.905843 0.378224 Sb\n0.575210 0.697361 0.630024 Sb\n0.464761 0.928854 0.799071 Sb\n0.439235 0.560765 0.276888 Sb\n0.802639 0.924790 0.869976 Sb\n",
"nsites": 172,
"nelements": 3,
"elements": [
"Ba",
"Cd",
"Sb"
],
"chemical_system": "Ba-Cd-Sb",
"density": 5.43349508591745,
"density_atomic": 0.025465449180150528,
"volume": 6754.249602401213,
"volume_molar": 23.64828013595008,
"formula_full": "Ba84 Cd16 Sb72",
"formula_reduced": "Ba21(Cd2Sb9)2",
"formula_anonymous": "A4B18C21",
"energy": -655.43906706,
"energy_per_atom": -3.8106922503488367,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -641.61506706,
"band_gap": 0.7307000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011509,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:14.906000Z",
"spacegroup": 64
},
{
"id": "mp-18309",
"created_at": "2022-09-04T14:43:56.356733Z",
"structure_string": "Ba8 Cd4 S12\n1.0\n4.395633 0.000000 0.000000\n0.000000 9.068038 0.000000\n0.000000 0.000000 17.505002\nBa Cd S\n8 4 12\ndirect\n0.250000 0.765261 0.958134 Ba\n0.750000 0.734739 0.458134 Ba\n0.250000 0.265261 0.541866 Ba\n0.750000 0.234739 0.041866 Ba\n0.250000 0.419423 0.284067 Ba\n0.750000 0.580577 0.715933 Ba\n0.250000 0.919423 0.215933 Ba\n0.750000 0.080577 0.784067 Ba\n0.750000 0.121102 0.368829 Cd\n0.750000 0.621102 0.131171 Cd\n0.250000 0.878898 0.631171 Cd\n0.250000 0.378898 0.868829 Cd\n0.250000 0.983580 0.403506 S\n0.750000 0.016420 0.596494 S\n0.250000 0.483580 0.096494 S\n0.750000 0.516420 0.903506 S\n0.250000 0.121663 0.927729 S\n0.750000 0.878337 0.072271 S\n0.250000 0.621663 0.572271 S\n0.750000 0.181223 0.225096 S\n0.250000 0.318777 0.725096 S\n0.750000 0.681223 0.274904 S\n0.250000 0.818777 0.774904 S\n0.750000 0.378337 0.427729 S\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ba",
"Cd",
"S"
],
"chemical_system": "Ba-Cd-S",
"density": 4.600372694969873,
"density_atomic": 0.03439650531036261,
"volume": 697.7453024208694,
"volume_molar": 17.508001774196853,
"formula_full": "Ba8 Cd4 S12",
"formula_reduced": "Ba2CdS3",
"formula_anonymous": "AB2C3",
"energy": -113.2310194,
"energy_per_atom": -4.717959141666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -107.1950194,
"band_gap": 2.0892,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000243,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:12.903000Z",
"spacegroup": 62
}
]
}