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=elements&page=155",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=elements&page=153",
"results": [
{
"id": "mp-1228441",
"created_at": "2022-09-04T14:41:03.637145Z",
"structure_string": "Ba7 Hg31\n1.0\n5.723554 -9.913486 0.000000\n5.723554 9.913486 0.000000\n0.000000 0.000000 10.169554\nBa Hg\n7 31\ndirect\n0.666667 0.333333 0.000000 Ba\n0.000000 0.000000 0.000000 Ba\n0.835378 0.670755 0.500000 Ba\n0.329245 0.164622 0.500000 Ba\n0.835378 0.164622 0.500000 Ba\n0.333333 0.666667 0.785398 Ba\n0.333333 0.666667 0.214602 Ba\n0.066381 0.666920 0.000000 Hg\n0.333080 0.399460 0.000000 Hg\n0.600540 0.933619 0.000000 Hg\n0.600540 0.666920 0.000000 Hg\n0.333080 0.933619 0.000000 Hg\n0.066381 0.399460 0.000000 Hg\n0.834120 0.668241 0.837754 Hg\n0.331759 0.165880 0.837754 Hg\n0.834120 0.165880 0.837754 Hg\n0.834120 0.668241 0.162246 Hg\n0.331759 0.165880 0.162246 Hg\n0.834120 0.165880 0.162246 Hg\n0.666667 0.333333 0.647849 Hg\n0.000000 0.000000 0.649440 Hg\n0.000000 0.000000 0.350560 Hg\n0.666667 0.333333 0.352151 Hg\n0.953823 0.476911 0.731893 Hg\n0.523089 0.476911 0.731893 Hg\n0.523089 0.046177 0.731893 Hg\n0.149665 0.850335 0.715546 Hg\n0.700670 0.850335 0.715546 Hg\n0.149665 0.299330 0.715546 Hg\n0.700670 0.850335 0.284454 Hg\n0.149665 0.850335 0.284454 Hg\n0.149665 0.299330 0.284454 Hg\n0.523089 0.476911 0.268107 Hg\n0.953823 0.476911 0.268107 Hg\n0.523089 0.046177 0.268107 Hg\n0.135977 0.567989 0.500000 Hg\n0.432011 0.567989 0.500000 Hg\n0.432011 0.864023 0.500000 Hg\n",
"nsites": 38,
"nelements": 2,
"elements": [
"Ba",
"Hg"
],
"chemical_system": "Ba-Hg",
"density": 10.33056302078605,
"density_atomic": 0.03292755713369121,
"volume": 1154.0485632053983,
"volume_molar": 18.289060240785965,
"formula_full": "Ba7 Hg31",
"formula_reduced": "Ba7Hg31",
"formula_anonymous": "A7B31",
"energy": -35.17496276,
"energy_per_atom": -0.9256569147368421,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.17496276,
"band_gap": 0.0169999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0009716,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.362000Z",
"spacegroup": 187
},
{
"id": "mp-1201907",
"created_at": "2022-09-04T14:44:30.136032Z",
"structure_string": "Ba20 Hg103\n1.0\n0.000000 12.132016 12.132016\n12.132016 0.000000 12.132016\n12.132016 12.132016 0.000000\nBa Hg\n20 103\ndirect\n0.595249 0.595249 0.214253 Ba\n0.595249 0.214253 0.595249 Ba\n0.214253 0.595249 0.595249 Ba\n0.595249 0.595249 0.595249 Ba\n0.841811 0.841811 0.474568 Ba\n0.841811 0.474568 0.841811 Ba\n0.474568 0.841811 0.841811 Ba\n0.841811 0.841811 0.841811 Ba\n0.183480 0.183480 0.816520 Ba\n0.816520 0.183480 0.816520 Ba\n0.183480 0.816520 0.816520 Ba\n0.816520 0.816520 0.183480 Ba\n0.183480 0.816520 0.183480 Ba\n0.816520 0.183480 0.183480 Ba\n0.055107 0.055107 0.444893 Ba\n0.444893 0.055107 0.444893 Ba\n0.055107 0.444893 0.444893 Ba\n0.444893 0.444893 0.055107 Ba\n0.055107 0.444893 0.055107 Ba\n0.444893 0.055107 0.055107 Ba\n0.420134 0.826082 0.106510 Hg\n0.647274 0.420134 0.106510 Hg\n0.826082 0.647274 0.106510 Hg\n0.647274 0.826082 0.106510 Hg\n0.826082 0.420134 0.106510 Hg\n0.420134 0.647274 0.106510 Hg\n0.647274 0.106510 0.826082 Hg\n0.826082 0.106510 0.420134 Hg\n0.420134 0.106510 0.647274 Hg\n0.420134 0.106510 0.826082 Hg\n0.647274 0.106510 0.420134 Hg\n0.826082 0.106510 0.647274 Hg\n0.106510 0.647274 0.420134 Hg\n0.106510 0.826082 0.647274 Hg\n0.106510 0.420134 0.826082 Hg\n0.106510 0.420134 0.647274 Hg\n0.106510 0.647274 0.826082 Hg\n0.106510 0.826082 0.420134 Hg\n0.826082 0.420134 0.647274 Hg\n0.420134 0.647274 0.826082 Hg\n0.647274 0.826082 0.420134 Hg\n0.826082 0.647274 0.420134 Hg\n0.420134 0.826082 0.647274 Hg\n0.647274 0.420134 0.826082 Hg\n0.618616 0.795073 0.967695 Hg\n0.618616 0.618616 0.967695 Hg\n0.795073 0.618616 0.967695 Hg\n0.618616 0.967695 0.795073 Hg\n0.795073 0.967695 0.618616 Hg\n0.618616 0.967695 0.618616 Hg\n0.967695 0.618616 0.618616 Hg\n0.967695 0.795073 0.618616 Hg\n0.967695 0.618616 0.795073 Hg\n0.795073 0.618616 0.618616 Hg\n0.618616 0.618616 0.795073 Hg\n0.618616 0.795073 0.618616 Hg\n0.992593 0.301507 0.713307 Hg\n0.992593 0.992593 0.713307 Hg\n0.301507 0.992593 0.713307 Hg\n0.992593 0.713307 0.301507 Hg\n0.301507 0.713307 0.992593 Hg\n0.992593 0.713307 0.992593 Hg\n0.713307 0.992593 0.992593 Hg\n0.713307 0.301507 0.992593 Hg\n0.713307 0.992593 0.301507 Hg\n0.301507 0.992593 0.992593 Hg\n0.992593 0.992593 0.301507 Hg\n0.992593 0.301507 0.992593 Hg\n0.455307 0.819845 0.269540 Hg\n0.455307 0.455307 0.269540 Hg\n0.819845 0.455307 0.269540 Hg\n0.455307 0.269540 0.819845 Hg\n0.819845 0.269540 0.455307 Hg\n0.455307 0.269540 0.455307 Hg\n0.269540 0.455307 0.455307 Hg\n0.269540 0.819845 0.455307 Hg\n0.269540 0.455307 0.819845 Hg\n0.819845 0.455307 0.455307 Hg\n0.455307 0.455307 0.819845 Hg\n0.455307 0.819845 0.455307 Hg\n0.201132 0.201132 0.396604 Hg\n0.201132 0.396604 0.201132 Hg\n0.396604 0.201132 0.201132 Hg\n0.201132 0.201132 0.201132 Hg\n0.326482 0.326482 0.020555 Hg\n0.326482 0.020555 0.326482 Hg\n0.020555 0.326482 0.326482 Hg\n0.326482 0.326482 0.326482 Hg\n0.454250 0.454250 0.637250 Hg\n0.454250 0.637250 0.454250 Hg\n0.637250 0.454250 0.454250 Hg\n0.454250 0.454250 0.454250 Hg\n0.048648 0.048648 0.854055 Hg\n0.048648 0.854055 0.048648 Hg\n0.854055 0.048648 0.048648 Hg\n0.048648 0.048648 0.048648 Hg\n0.926566 0.926566 0.220302 Hg\n0.926566 0.220302 0.926566 Hg\n0.220302 0.926566 0.926566 Hg\n0.926566 0.926566 0.926566 Hg\n0.241220 0.956760 0.560801 Hg\n0.241220 0.241220 0.560801 Hg\n0.956760 0.241220 0.560801 Hg\n0.241220 0.560801 0.956760 Hg\n0.956760 0.560801 0.241220 Hg\n0.241220 0.560801 0.241220 Hg\n0.560801 0.241220 0.241220 Hg\n0.560801 0.956760 0.241220 Hg\n0.560801 0.241220 0.956760 Hg\n0.956760 0.241220 0.241220 Hg\n0.241220 0.241220 0.956760 Hg\n0.241220 0.956760 0.241220 Hg\n0.323367 0.323367 0.676633 Hg\n0.676633 0.323367 0.676633 Hg\n0.323367 0.676633 0.676633 Hg\n0.676633 0.676633 0.323367 Hg\n0.323367 0.676633 0.323367 Hg\n0.676633 0.323367 0.323367 Hg\n0.750000 0.750000 0.750000 Hg\n0.123640 0.123640 0.629081 Hg\n0.123640 0.629081 0.123640 Hg\n0.629081 0.123640 0.123640 Hg\n0.123640 0.123640 0.123640 Hg\n",
"nsites": 123,
"nelements": 2,
"elements": [
"Ba",
"Hg"
],
"chemical_system": "Ba-Hg",
"density": 10.88357778360348,
"density_atomic": 0.03444103487830956,
"volume": 3571.321257755339,
"volume_molar": 17.485365295433247,
"formula_full": "Ba20 Hg103",
"formula_reduced": "Ba20Hg103",
"formula_anonymous": "A20B103",
"energy": -107.2621829,
"energy_per_atom": -0.8720502674796747,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -107.2621829,
"band_gap": 0.1802999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.2615124,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:42.444000Z",
"spacegroup": 216
},
{
"id": "mp-11267",
"created_at": "2022-09-04T14:39:12.634534Z",
"structure_string": "Ba1 Hg2\n1.0\n2.614843 -4.529040 0.000000\n2.614843 4.529040 0.000000\n0.000000 0.000000 4.346182\nBa Hg\n1 2\ndirect\n0.000000 0.000000 0.500000 Ba\n0.666667 0.333333 0.000000 Hg\n0.333333 0.666667 0.000000 Hg\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Ba",
"Hg"
],
"chemical_system": "Ba-Hg",
"density": 8.686618959940219,
"density_atomic": 0.02914282012489497,
"volume": 102.94130722912706,
"volume_molar": 20.664234738406957,
"formula_full": "Ba1 Hg2",
"formula_reduced": "BaHg2",
"formula_anonymous": "AB2",
"energy": -4.04367412,
"energy_per_atom": -1.3478913733333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -4.04367412,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0048147,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.135000Z",
"spacegroup": 191
},
{
"id": "mp-1193593",
"created_at": "2022-09-04T14:43:53.475955Z",
"structure_string": "Ba4 Hg24\n1.0\n5.640777 0.000000 0.000000\n0.000000 10.505671 0.000000\n0.000000 0.000000 13.982306\nBa Hg\n4 24\ndirect\n0.250000 0.144443 0.818528 Ba\n0.250000 0.355557 0.318528 Ba\n0.750000 0.855557 0.181472 Ba\n0.750000 0.644443 0.681472 Ba\n0.250000 0.887940 0.003843 Hg\n0.250000 0.612060 0.503843 Hg\n0.750000 0.112060 0.996157 Hg\n0.750000 0.387940 0.496157 Hg\n0.250000 0.787610 0.804494 Hg\n0.250000 0.712390 0.304494 Hg\n0.750000 0.212390 0.195506 Hg\n0.750000 0.287610 0.695506 Hg\n0.250000 0.509666 0.852169 Hg\n0.250000 0.990334 0.352169 Hg\n0.750000 0.490334 0.147831 Hg\n0.750000 0.009666 0.647831 Hg\n0.250000 0.401606 0.645140 Hg\n0.250000 0.098394 0.145140 Hg\n0.750000 0.598394 0.354860 Hg\n0.750000 0.901606 0.854860 Hg\n0.250000 0.868797 0.596588 Hg\n0.250000 0.631203 0.096588 Hg\n0.750000 0.131203 0.403412 Hg\n0.750000 0.368797 0.903412 Hg\n0.250000 0.150004 0.541036 Hg\n0.250000 0.349996 0.041036 Hg\n0.750000 0.849996 0.458964 Hg\n0.750000 0.650004 0.958964 Hg\n",
"nsites": 28,
"nelements": 2,
"elements": [
"Ba",
"Hg"
],
"chemical_system": "Ba-Hg",
"density": 10.748633676352057,
"density_atomic": 0.03379220273101383,
"volume": 828.5935138019913,
"volume_molar": 17.821095617637834,
"formula_full": "Ba4 Hg24",
"formula_reduced": "BaHg6",
"formula_anonymous": "AB6",
"energy": -22.75094896,
"energy_per_atom": -0.8125338914285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.75094896,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0123039,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:20.934000Z",
"spacegroup": 62
},
{
"id": "mp-1183340",
"created_at": "2022-09-04T14:40:32.311529Z",
"structure_string": "Ba3 Ho1\n1.0\n-2.947359 2.947359 5.942307\n2.947359 -2.947359 5.942307\n2.947359 2.947359 -5.942307\nBa Ho\n3 1\ndirect\n0.750000 0.250000 0.500000 Ba\n0.250000 0.750000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.000000 Ho\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ba",
"Ho"
],
"chemical_system": "Ba-Ho",
"density": 4.639562247400872,
"density_atomic": 0.01937219531645557,
"volume": 206.48150272376355,
"volume_molar": 31.08651684347069,
"formula_full": "Ba3 Ho1",
"formula_reduced": "Ba3Ho",
"formula_anonymous": "AB3",
"energy": -9.35365583,
"energy_per_atom": -2.3384139575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.35365583,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0110125,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.783000Z",
"spacegroup": 139
},
{
"id": "mp-568536",
"created_at": "2022-09-04T14:42:07.092100Z",
"structure_string": "Ba3 I6\n1.0\n4.639437 -8.035741 0.000000\n4.639437 8.035741 0.000000\n0.000000 0.000000 5.255723\nBa I\n3 6\ndirect\n0.000000 0.000000 0.500000 Ba\n0.666667 0.333333 0.000000 Ba\n0.333333 0.666667 0.000000 Ba\n0.591945 0.000000 0.500000 I\n0.000000 0.256569 0.000000 I\n0.256569 0.000000 0.000000 I\n0.000000 0.591945 0.500000 I\n0.408055 0.408055 0.500000 I\n0.743431 0.743431 0.000000 I\n",
"nsites": 9,
"nelements": 2,
"elements": [
"Ba",
"I"
],
"chemical_system": "Ba-I",
"density": 4.972152035972593,
"density_atomic": 0.02296618366322604,
"volume": 391.880520158471,
"volume_molar": 26.221773927736997,
"formula_full": "Ba3 I6",
"formula_reduced": "BaI2",
"formula_anonymous": "AB2",
"energy": -33.30599222,
"energy_per_atom": -3.7006658022222223,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.03199222,
"band_gap": 3.0488,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0012466,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:40.437000Z",
"spacegroup": 189
},
{
"id": "mp-23260",
"created_at": "2022-09-04T14:40:04.407957Z",
"structure_string": "Ba4 I8\n1.0\n5.419316 0.000000 0.000000\n0.000000 9.023698 0.000000\n0.000000 0.000000 10.843418\nBa I\n4 8\ndirect\n0.250000 0.245425 0.885580 Ba\n0.750000 0.754575 0.114420 Ba\n0.250000 0.745425 0.614420 Ba\n0.750000 0.254575 0.385580 Ba\n0.250000 0.022870 0.164451 I\n0.750000 0.977130 0.835549 I\n0.250000 0.522870 0.335549 I\n0.750000 0.477130 0.664451 I\n0.750000 0.358176 0.072690 I\n0.250000 0.641824 0.927310 I\n0.750000 0.858176 0.427310 I\n0.250000 0.141824 0.572690 I\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Ba",
"I"
],
"chemical_system": "Ba-I",
"density": 4.8993851899720715,
"density_atomic": 0.022630076332285427,
"volume": 530.2677650662662,
"volume_molar": 26.611226014330548,
"formula_full": "Ba4 I8",
"formula_reduced": "BaI2",
"formula_anonymous": "AB2",
"energy": -44.47645723,
"energy_per_atom": -3.7063714358333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.44445723,
"band_gap": 3.452500000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010899,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:44.893000Z",
"spacegroup": 62
},
{
"id": "mp-22687",
"created_at": "2022-09-04T14:40:21.296247Z",
"structure_string": "Ba1 In4\n1.0\n-2.529931 2.529931 6.136686\n2.529931 -2.529931 6.136686\n2.529931 2.529931 -6.136686\nBa In\n1 4\ndirect\n0.000000 0.000000 0.000000 Ba\n0.750000 0.250000 0.500000 In\n0.616670 0.616670 0.000000 In\n0.383330 0.383330 0.000000 In\n0.250000 0.750000 0.500000 In\n",
"nsites": 5,
"nelements": 2,
"elements": [
"Ba",
"In"
],
"chemical_system": "Ba-In",
"density": 6.305512224070769,
"density_atomic": 0.03182429252343482,
"volume": 157.1126835362669,
"volume_molar": 18.923093908734675,
"formula_full": "Ba1 In4",
"formula_reduced": "BaIn4",
"formula_anonymous": "AB4",
"energy": -14.69019563,
"energy_per_atom": -2.938039126,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.69019563,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004996,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:03.205000Z",
"spacegroup": 139
},
{
"id": "mp-22141",
"created_at": "2022-09-04T14:43:22.065867Z",
"structure_string": "Ba2 In4\n1.0\n-2.671869 4.329308 4.353320\n2.671869 -4.329308 4.353320\n2.671869 4.329308 -4.353320\nBa In\n2 4\ndirect\n0.201377 0.451377 0.750000 Ba\n0.798623 0.548623 0.250000 Ba\n0.229732 0.161819 0.067913 In\n0.770268 0.838181 0.932087 In\n0.593907 0.161819 0.432087 In\n0.406093 0.838181 0.567913 In\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Ba",
"In"
],
"chemical_system": "Ba-In",
"density": 6.050442559067495,
"density_atomic": 0.029787703471677623,
"volume": 201.42539708389558,
"volume_molar": 20.21686823130188,
"formula_full": "Ba2 In4",
"formula_reduced": "BaIn2",
"formula_anonymous": "AB2",
"energy": -17.73620806,
"energy_per_atom": -2.9560346766666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.73620806,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001848,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:14.353000Z",
"spacegroup": 74
},
{
"id": "mp-1105101",
"created_at": "2022-09-04T14:48:06.379079Z",
"structure_string": "Ba9 In4\n1.0\n-7.093465 7.093465 2.987519\n7.093465 -7.093465 2.987519\n7.093465 7.093465 -2.987519\nBa In\n9 4\ndirect\n0.500000 0.500000 0.000000 Ba\n0.186632 0.111367 0.297998 Ba\n0.813368 0.888633 0.702002 Ba\n0.888633 0.186632 0.075265 Ba\n0.111367 0.813368 0.924735 Ba\n0.124706 0.387944 0.512649 Ba\n0.875294 0.612056 0.487351 Ba\n0.612056 0.124706 0.736762 Ba\n0.387944 0.875294 0.263238 Ba\n0.400961 0.262522 0.663483 In\n0.599039 0.737478 0.336517 In\n0.737478 0.400961 0.138438 In\n0.262522 0.599039 0.861562 In\n",
"nsites": 13,
"nelements": 2,
"elements": [
"Ba",
"In"
],
"chemical_system": "Ba-In",
"density": 4.681514321120018,
"density_atomic": 0.02162000671768974,
"volume": 601.2949103000624,
"volume_molar": 27.854481446911922,
"formula_full": "Ba9 In4",
"formula_reduced": "Ba9In4",
"formula_anonymous": "A4B9",
"energy": -31.965560160000003,
"energy_per_atom": -2.458889243076923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.965560160000003,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0381443,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:24.589000Z",
"spacegroup": 87
},
{
"id": "mp-31509",
"created_at": "2022-09-04T14:40:38.215179Z",
"structure_string": "Ba4 In4\n1.0\n4.152850 -6.355654 0.000000\n4.152850 6.355654 0.000000\n0.000000 0.000000 5.700947\nBa In\n4 4\ndirect\n0.676003 0.323997 0.750000 Ba\n0.323997 0.676003 0.250000 Ba\n0.125243 0.874757 0.750000 Ba\n0.874757 0.125243 0.250000 Ba\n0.378765 0.219891 0.250000 In\n0.621235 0.780109 0.750000 In\n0.219891 0.378765 0.750000 In\n0.780109 0.621235 0.250000 In\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Ba",
"In"
],
"chemical_system": "Ba-In",
"density": 5.565138269153472,
"density_atomic": 0.02658315335801758,
"volume": 300.94247632165013,
"volume_molar": 22.6539744133993,
"formula_full": "Ba4 In4",
"formula_reduced": "BaIn",
"formula_anonymous": "AB",
"energy": -22.04372154,
"energy_per_atom": -2.7554651925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.04372154,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001949,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:04.032000Z",
"spacegroup": 63
},
{
"id": "mp-1102396",
"created_at": "2022-09-04T14:47:10.791501Z",
"structure_string": "Ba8 In4\n1.0\n6.005287 0.000000 0.000000\n0.000000 8.220918 0.000000\n0.000000 0.000000 11.114259\nBa In\n8 4\ndirect\n0.250000 0.023088 0.693867 Ba\n0.250000 0.523088 0.806133 Ba\n0.750000 0.976912 0.306133 Ba\n0.750000 0.476912 0.193867 Ba\n0.250000 0.672843 0.426204 Ba\n0.250000 0.172843 0.073796 Ba\n0.750000 0.327157 0.573796 Ba\n0.750000 0.827157 0.926204 Ba\n0.250000 0.231059 0.395468 In\n0.250000 0.731059 0.104532 In\n0.750000 0.768941 0.604532 In\n0.750000 0.268941 0.895468 In\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Ba",
"In"
],
"chemical_system": "Ba-In",
"density": 4.714663838177067,
"density_atomic": 0.021869892530961887,
"volume": 548.6995412991274,
"volume_molar": 27.53621560542316,
"formula_full": "Ba8 In4",
"formula_reduced": "Ba2In",
"formula_anonymous": "AB2",
"energy": -29.97174013,
"energy_per_atom": -2.4976450108333332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.97174013,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0669384,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:59.484000Z",
"spacegroup": 62
}
]
}