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=-formula_full&page=11569",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formula_full&page=11567",
"results": [
{
"id": "mp-555321",
"created_at": "2022-09-04T14:44:28.528098Z",
"structure_string": "Ba2 Ni2 F8\n1.0\n2.102135 -7.386544 0.000000\n2.102135 7.386544 0.000000\n0.000000 0.000000 5.908786\nBa Ni F\n2 2 8\ndirect\n0.147190 0.852810 0.041719 Ba\n0.852810 0.147190 0.541719 Ba\n0.413720 0.586280 0.999606 Ni\n0.586280 0.413720 0.499606 Ni\n0.336022 0.663978 0.272030 F\n0.078877 0.921123 0.489415 F\n0.471946 0.528054 0.680822 F\n0.528054 0.471946 0.180822 F\n0.302091 0.697909 0.806708 F\n0.697909 0.302091 0.306708 F\n0.663978 0.336022 0.772030 F\n0.921123 0.078877 0.989415 F\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ba",
"Ni",
"F"
],
"chemical_system": "Ba-F-Ni",
"density": 4.9231177257294405,
"density_atomic": 0.06539598668640217,
"volume": 183.49749897565454,
"volume_molar": 9.208731399494562,
"formula_full": "Ba2 Ni2 F8",
"formula_reduced": "BaNiF4",
"formula_anonymous": "ABC4",
"energy": -71.31150267,
"energy_per_atom": -5.942625222499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -62.53350267,
"band_gap": 4.6572,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.1168245,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:38.609000Z",
"spacegroup": 36
},
{
"id": "mp-1096852",
"created_at": "2022-09-04T14:45:56.409833Z",
"structure_string": "Ba2 Ni2 Cl6\n1.0\n3.471373 -6.012595 0.000000\n3.471373 6.012595 0.000000\n0.000000 0.000000 5.490497\nBa Ni Cl\n2 2 6\ndirect\n0.666667 0.333333 0.748148 Ba\n0.333333 0.666667 0.248148 Ba\n0.000000 0.000000 0.488618 Ni\n0.000000 0.000000 0.988618 Ni\n0.827878 0.172122 0.238579 Cl\n0.655756 0.827878 0.738579 Cl\n0.172122 0.344244 0.738579 Cl\n0.827878 0.655756 0.238579 Cl\n0.172122 0.827878 0.738579 Cl\n0.344244 0.172122 0.238579 Cl\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Ba",
"Ni",
"Cl"
],
"chemical_system": "Ba-Cl-Ni",
"density": 4.38153623091933,
"density_atomic": 0.04363099459942474,
"volume": 229.1948669016096,
"volume_molar": 13.80243749950958,
"formula_full": "Ba2 Ni2 Cl6",
"formula_reduced": "BaNiCl3",
"formula_anonymous": "ABC3",
"energy": -44.50619523,
"energy_per_atom": -4.450619523,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.82219523,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9995761,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:07.833000Z",
"spacegroup": 186
},
{
"id": "mp-14765",
"created_at": "2022-09-04T14:43:50.357131Z",
"structure_string": "Ba2 Ni20 P12\n1.0\n3.215170 -8.109890 0.000000\n3.215170 8.109890 0.000000\n0.000000 0.000000 8.774264\nBa Ni P\n2 20 12\ndirect\n0.000000 0.000000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.209134 0.790866 0.293566 Ni\n0.290866 0.709134 0.793566 Ni\n0.911755 0.588245 0.750000 Ni\n0.709134 0.290866 0.206434 Ni\n0.088245 0.411755 0.250000 Ni\n0.411755 0.088245 0.750000 Ni\n0.954679 0.045321 0.881482 Ni\n0.045321 0.954679 0.118518 Ni\n0.545321 0.454679 0.381482 Ni\n0.454679 0.545321 0.618518 Ni\n0.476193 0.126413 0.471089 Ni\n0.126413 0.476193 0.528911 Ni\n0.023807 0.373587 0.971089 Ni\n0.373587 0.023807 0.028911 Ni\n0.523807 0.873587 0.528911 Ni\n0.873587 0.523807 0.471089 Ni\n0.976193 0.626413 0.028911 Ni\n0.626413 0.976193 0.971089 Ni\n0.588245 0.911755 0.250000 Ni\n0.790866 0.209134 0.706434 Ni\n0.140481 0.359519 0.750000 P\n0.359519 0.140481 0.250000 P\n0.410084 0.589916 0.372713 P\n0.589916 0.410084 0.627287 P\n0.089916 0.910084 0.872713 P\n0.910084 0.089916 0.127287 P\n0.291383 0.708617 0.074714 P\n0.708617 0.291383 0.925286 P\n0.208617 0.791383 0.574714 P\n0.791383 0.208617 0.425286 P\n0.859519 0.640481 0.250000 P\n0.640481 0.859519 0.750000 P\n",
"nsites": 34,
"nelements": 3,
"elements": [
"Ba",
"Ni",
"P"
],
"chemical_system": "Ba-Ni-P",
"density": 6.605570233330249,
"density_atomic": 0.07430521917584264,
"volume": 457.57216487766897,
"volume_molar": 8.104599955150738,
"formula_full": "Ba2 Ni20 P12",
"formula_reduced": "Ba(Ni5P3)2",
"formula_anonymous": "AB6C10",
"energy": -206.03415012,
"energy_per_atom": -6.059827944705882,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -206.03415012,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0187299,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:22.860000Z",
"spacegroup": 64
},
{
"id": "mp-22733",
"created_at": "2022-09-04T14:40:07.820980Z",
"structure_string": "Ba2 Ni1 N6 O12\n1.0\n0.000000 5.177282 5.177282\n5.177282 0.000000 5.177282\n5.177282 5.177282 0.000000\nBa Ni N O\n2 1 6 12\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.000000 0.000000 0.000000 Ni\n0.815529 0.815529 0.184471 N\n0.815529 0.184471 0.815529 N\n0.184471 0.815529 0.184471 N\n0.184471 0.184471 0.815529 N\n0.184471 0.815529 0.815529 N\n0.815529 0.184471 0.184471 N\n0.332305 0.667695 0.000000 O\n0.000000 0.667695 0.332305 O\n0.332305 0.000000 0.667695 O\n0.667695 0.332305 0.000000 O\n0.000000 0.667695 0.000000 O\n0.667695 0.000000 0.000000 O\n0.000000 0.000000 0.332305 O\n0.000000 0.000000 0.667695 O\n0.000000 0.332305 0.000000 O\n0.667695 0.000000 0.332305 O\n0.332305 0.000000 0.000000 O\n0.000000 0.332305 0.667695 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
"Ba",
"Ni",
"N",
"O"
],
"chemical_system": "Ba-N-Ni-O",
"density": 3.6458778996511656,
"density_atomic": 0.0756630485939915,
"volume": 277.54631078488734,
"volume_molar": 7.959156909358561,
"formula_full": "Ba2 Ni1 N6 O12",
"formula_reduced": "Ba2Ni(NO2)6",
"formula_anonymous": "AB2C6D12",
"energy": -109.33733041,
"energy_per_atom": -5.206539543333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -98.55233041,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0024971,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:54.575000Z",
"spacegroup": 225
},
{
"id": "mp-1245840",
"created_at": "2022-09-04T14:42:40.220562Z",
"structure_string": "Ba2 Ni1 N2\n1.0\n0.000000 -4.144981 0.000000\n-4.136911 0.000000 0.000000\n2.068456 2.072491 -6.409513\nBa Ni N\n2 1 2\ndirect\n0.855389 0.855389 0.210777 Ba\n0.144611 0.144611 0.789223 Ba\n0.500000 0.500000 0.500000 Ni\n0.362780 0.362780 0.225562 N\n0.637220 0.637220 0.774438 N\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ba",
"Ni",
"N"
],
"chemical_system": "Ba-N-Ni",
"density": 5.459669855747169,
"density_atomic": 0.04549317522238244,
"volume": 109.90659534223987,
"volume_molar": 13.237459752066577,
"formula_full": "Ba2 Ni1 N2",
"formula_reduced": "Ba2NiN2",
"formula_anonymous": "AB2C2",
"energy": -28.62491541,
"energy_per_atom": -5.724983082,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.90291541,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0000284,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:49.359000Z",
"spacegroup": 139
},
{
"id": "mp-556041",
"created_at": "2022-09-04T14:41:17.632718Z",
"structure_string": "Ba2 Ni1 F6\n1.0\n-2.065854 2.065854 8.253403\n2.065854 -2.065854 8.253403\n2.065854 2.065854 -8.253403\nBa Ni F\n2 1 6\ndirect\n0.848839 0.848839 0.000000 Ba\n0.151161 0.151161 0.000000 Ba\n0.500000 0.500000 0.000000 Ni\n0.618881 0.618881 0.000000 F\n0.381119 0.381119 0.000000 F\n0.500000 0.000000 0.500000 F\n0.250000 0.750000 0.500000 F\n0.750000 0.250000 0.500000 F\n0.000000 0.500000 0.500000 F\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Ba",
"Ni",
"F"
],
"chemical_system": "Ba-F-Ni",
"density": 5.2722065949932375,
"density_atomic": 0.06387783905403259,
"volume": 140.89393337785168,
"volume_molar": 9.427589989238724,
"formula_full": "Ba2 Ni1 F6",
"formula_reduced": "Ba2NiF6",
"formula_anonymous": "AB2C6",
"energy": -52.84054982000001,
"energy_per_atom": -5.871172202222223,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.52754982,
"band_gap": 0.7181,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0017829,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:14.019000Z",
"spacegroup": 139
},
{
"id": "mp-3202",
"created_at": "2022-09-04T14:39:32.442090Z",
"structure_string": "Ba2 Ni18 P10\n1.0\n3.260936 -5.648107 0.000000\n3.260936 5.648107 0.000000\n0.000000 0.000000 10.875394\nBa Ni P\n2 18 10\ndirect\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.464254 0.928508 0.892589 Ni\n0.928508 0.464254 0.107411 Ni\n0.535746 0.071492 0.107411 Ni\n0.071492 0.535746 0.607411 Ni\n0.202870 0.405739 0.250000 Ni\n0.797130 0.202870 0.750000 Ni\n0.405739 0.202870 0.750000 Ni\n0.594261 0.797130 0.250000 Ni\n0.202870 0.797130 0.250000 Ni\n0.797130 0.594261 0.750000 Ni\n0.464254 0.928508 0.607411 Ni\n0.535746 0.464254 0.392589 Ni\n0.928508 0.464254 0.392589 Ni\n0.071492 0.535746 0.892589 Ni\n0.464254 0.535746 0.892589 Ni\n0.535746 0.071492 0.392589 Ni\n0.535746 0.464254 0.107411 Ni\n0.464254 0.535746 0.607411 Ni\n0.175863 0.351726 0.750000 P\n0.824137 0.175863 0.250000 P\n0.175863 0.824137 0.750000 P\n0.824137 0.648274 0.250000 P\n0.333333 0.666667 0.438371 P\n0.666667 0.333333 0.938371 P\n0.666667 0.333333 0.561629 P\n0.333333 0.666667 0.061629 P\n0.351726 0.175863 0.250000 P\n0.648274 0.824137 0.750000 P\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Ba",
"Ni",
"P"
],
"chemical_system": "Ba-Ni-P",
"density": 6.8014863750625265,
"density_atomic": 0.07488607497685912,
"volume": 400.60852447227916,
"volume_molar": 8.041736413426566,
"formula_full": "Ba2 Ni18 P10",
"formula_reduced": "BaNi9P5",
"formula_anonymous": "AB5C9",
"energy": -182.03935849,
"energy_per_atom": -6.067978616333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -182.03935849,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007308,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:26.293000Z",
"spacegroup": 194
},
{
"id": "mp-540991",
"created_at": "2022-09-04T14:46:21.508274Z",
"structure_string": "Ba2 Ni18 As10\n1.0\n3.380171 -5.854628 0.000000\n3.380171 5.854628 0.000000\n0.000000 0.000000 11.317746\nBa Ni As\n2 18 10\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Ba\n0.535618 0.464382 0.106532 Ni\n0.071236 0.535618 0.606532 Ni\n0.464382 0.928764 0.606532 Ni\n0.535618 0.071236 0.106532 Ni\n0.928764 0.464382 0.106532 Ni\n0.071236 0.535618 0.893468 Ni\n0.464382 0.928764 0.893468 Ni\n0.464382 0.535618 0.606532 Ni\n0.464382 0.535618 0.893468 Ni\n0.535618 0.464382 0.393468 Ni\n0.928764 0.464382 0.393468 Ni\n0.535618 0.071236 0.393468 Ni\n0.208910 0.791090 0.250000 Ni\n0.417820 0.208910 0.750000 Ni\n0.791090 0.582180 0.750000 Ni\n0.208910 0.417820 0.250000 Ni\n0.582180 0.791090 0.250000 Ni\n0.791090 0.208910 0.750000 Ni\n0.827151 0.172849 0.250000 As\n0.654301 0.827151 0.750000 As\n0.172849 0.345699 0.750000 As\n0.827151 0.654301 0.250000 As\n0.345699 0.172849 0.250000 As\n0.172849 0.827151 0.750000 As\n0.333333 0.666667 0.060940 As\n0.666667 0.333333 0.560940 As\n0.666667 0.333333 0.939060 As\n0.333333 0.666667 0.439060 As\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Ba",
"Ni",
"As"
],
"chemical_system": "As-Ba-Ni",
"density": 7.711836965666212,
"density_atomic": 0.06697201089142424,
"volume": 447.94832349645776,
"volume_molar": 8.992026191005612,
"formula_full": "Ba2 Ni18 As10",
"formula_reduced": "BaNi9As5",
"formula_anonymous": "AB5C9",
"energy": -168.33561486,
"energy_per_atom": -5.611187161999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -168.33561486,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0238137,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:32.897000Z",
"spacegroup": 194
},
{
"id": "mp-1228268",
"created_at": "2022-09-04T14:45:09.455545Z",
"structure_string": "Ba2 Nd8 Co10 O30\n1.0\n2.760095 9.002123 0.000000\n-2.760095 9.002123 0.000000\n0.000000 6.240290 11.890486\nBa Nd Co O\n2 8 10 30\ndirect\n0.492275 0.507725 0.750000 Ba\n0.507725 0.492275 0.250000 Ba\n0.289186 0.305264 0.553125 Nd\n0.094861 0.102362 0.357259 Nd\n0.897638 0.905139 0.142741 Nd\n0.694736 0.710814 0.946875 Nd\n0.710814 0.694736 0.446875 Nd\n0.305264 0.289186 0.053125 Nd\n0.102362 0.094861 0.857259 Nd\n0.905139 0.897638 0.642741 Nd\n0.292644 0.306474 0.801760 Co\n0.095457 0.105165 0.599701 Co\n0.904543 0.894835 0.400299 Co\n0.707356 0.693526 0.198240 Co\n0.500000 0.500000 0.000000 Co\n0.894835 0.904543 0.900299 Co\n0.693525 0.707356 0.698240 Co\n0.500000 0.500000 0.500000 Co\n0.306475 0.292644 0.301760 Co\n0.105165 0.095457 0.099701 Co\n0.819588 0.250282 0.060850 O\n0.579886 0.082692 0.881399 O\n0.376830 0.913069 0.669670 O\n0.192682 0.667196 0.476399 O\n0.993844 0.469194 0.283106 O\n0.332804 0.807318 0.023601 O\n0.086931 0.623170 0.830330 O\n0.917308 0.420114 0.618601 O\n0.749718 0.180412 0.439150 O\n0.530806 0.006156 0.216894 O\n0.180412 0.749718 0.939150 O\n0.006156 0.530806 0.716894 O\n0.807318 0.332804 0.523601 O\n0.623170 0.086931 0.330330 O\n0.420114 0.917308 0.118601 O\n0.667196 0.192682 0.976399 O\n0.469194 0.993844 0.783106 O\n0.250282 0.819588 0.560850 O\n0.082692 0.579886 0.381399 O\n0.913069 0.376830 0.169670 O\n0.472837 0.319683 0.647211 O\n0.279787 0.115371 0.449510 O\n0.037142 0.962858 0.250000 O\n0.884629 0.720213 0.050490 O\n0.680317 0.527163 0.852789 O\n0.720213 0.884629 0.550490 O\n0.527163 0.680317 0.352789 O\n0.319683 0.472837 0.147211 O\n0.115371 0.279787 0.949510 O\n0.962858 0.037142 0.750000 O\n",
"nsites": 50,
"nelements": 4,
"elements": [
"Ba",
"Nd",
"Co",
"O"
],
"chemical_system": "Ba-Co-Nd-O",
"density": 7.0198245497154526,
"density_atomic": 0.0846196899674609,
"volume": 590.8790261371398,
"volume_molar": 7.11671333505915,
"formula_full": "Ba2 Nd8 Co10 O30",
"formula_reduced": "BaNd4(CoO3)5",
"formula_anonymous": "AB4C5D15",
"energy": -378.65272242,
"energy_per_atom": -7.5730544484,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -341.66272242,
"band_gap": 0.0096000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0366327,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:46.077000Z",
"spacegroup": 15
},
{
"id": "mp-16455",
"created_at": "2022-09-04T14:45:12.019215Z",
"structure_string": "Ba2 Nd4 Zn2 S10\n1.0\n-3.957515 3.957515 6.860147\n3.957515 -3.957515 6.860147\n3.957515 3.957515 -6.860147\nBa Nd Zn S\n2 4 2 10\ndirect\n0.750000 0.750000 0.000000 Ba\n0.250000 0.250000 0.000000 Ba\n0.837917 0.662083 0.500000 Nd\n0.662083 0.162083 0.824166 Nd\n0.337917 0.837917 0.175834 Nd\n0.162083 0.337917 0.500000 Nd\n0.250000 0.750000 0.500000 Zn\n0.750000 0.250000 0.500000 Zn\n0.984687 0.484687 0.202679 S\n0.717992 0.217992 0.202679 S\n0.015313 0.515313 0.797321 S\n0.515313 0.717992 0.500000 S\n0.217992 0.015313 0.500000 S\n0.484687 0.282008 0.500000 S\n0.782008 0.984687 0.500000 S\n0.282008 0.782008 0.797321 S\n0.000000 0.000000 0.000000 S\n0.500000 0.500000 0.000000 S\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Ba",
"Nd",
"Zn",
"S"
],
"chemical_system": "Ba-Nd-S-Zn",
"density": 5.034831688987039,
"density_atomic": 0.04188263071625128,
"volume": 429.77243053205945,
"volume_molar": 14.378611507952133,
"formula_full": "Ba2 Nd4 Zn2 S10",
"formula_reduced": "BaNd2ZnS5",
"formula_anonymous": "ABC2D5",
"energy": -103.93180947,
"energy_per_atom": -5.773989415,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -98.90180947,
"band_gap": 1.1433000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0007856,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:52.478000Z",
"spacegroup": 140
},
{
"id": "mp-6468",
"created_at": "2022-09-04T14:39:15.418383Z",
"structure_string": "Ba2 Nd4 Zn2 O10\n1.0\n-3.411116 3.411116 5.853438\n3.411116 -3.411116 5.853438\n3.411116 3.411116 -5.853438\nBa Nd Zn O\n2 4 2 10\ndirect\n0.250000 0.250000 0.000000 Ba\n0.750000 0.750000 0.000000 Ba\n0.325930 0.174070 0.500000 Nd\n0.174070 0.674070 0.848140 Nd\n0.825930 0.325930 0.151860 Nd\n0.674070 0.825930 0.500000 Nd\n0.750000 0.250000 0.500000 Zn\n0.250000 0.750000 0.500000 Zn\n0.774911 0.274911 0.789119 O\n0.514207 0.014207 0.789119 O\n0.225089 0.725089 0.210881 O\n0.725089 0.514207 0.500000 O\n0.014207 0.225089 0.500000 O\n0.274911 0.485793 0.500000 O\n0.985793 0.774911 0.500000 O\n0.485793 0.985793 0.210881 O\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Ba",
"Nd",
"Zn",
"O"
],
"chemical_system": "Ba-Nd-O-Zn",
"density": 6.963317956259685,
"density_atomic": 0.06607064007785234,
"volume": 272.43568366812013,
"volume_molar": 9.114700194979182,
"formula_full": "Ba2 Nd4 Zn2 O10",
"formula_reduced": "BaNd2ZnO5",
"formula_anonymous": "ABC2D5",
"energy": -131.42269207,
"energy_per_atom": -7.301260670555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -124.55269207,
"band_gap": 3.056,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011211,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:26.958000Z",
"spacegroup": 140
},
{
"id": "mp-6622",
"created_at": "2022-09-04T14:45:41.612039Z",
"structure_string": "Ba2 Nd4 Ti6 O20\n1.0\n1.963996 -14.245563 0.000000\n1.963996 14.245563 0.000000\n0.000000 0.000000 7.694004\nBa Nd Ti O\n2 4 6 20\ndirect\n0.257021 0.742979 0.750000 Ba\n0.742979 0.257021 0.250000 Ba\n0.419803 0.580197 0.250000 Nd\n0.580197 0.419803 0.750000 Nd\n0.427284 0.572716 0.750000 Nd\n0.572716 0.427284 0.250000 Nd\n0.145794 0.854206 0.494939 Ti\n0.854206 0.145794 0.505061 Ti\n0.854206 0.145794 0.994939 Ti\n0.145794 0.854206 0.005061 Ti\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.630430 0.369570 0.492635 O\n0.369570 0.630430 0.507365 O\n0.369570 0.630430 0.992635 O\n0.630430 0.369570 0.007365 O\n0.206935 0.793065 0.452799 O\n0.793065 0.206935 0.547201 O\n0.793065 0.206935 0.952799 O\n0.206935 0.793065 0.047201 O\n0.066381 0.933619 0.555482 O\n0.933619 0.066381 0.444518 O\n0.933619 0.066381 0.055482 O\n0.066381 0.933619 0.944518 O\n0.500000 0.500000 0.000000 O\n0.500000 0.500000 0.500000 O\n0.982407 0.017593 0.750000 O\n0.017593 0.982407 0.250000 O\n0.877679 0.122321 0.750000 O\n0.122321 0.877679 0.250000 O\n0.146801 0.853199 0.750000 O\n0.853199 0.146801 0.250000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Ba",
"Nd",
"Ti",
"O"
],
"chemical_system": "Ba-Nd-O-Ti",
"density": 5.626596924867753,
"density_atomic": 0.07432712907334767,
"volume": 430.52920782695224,
"volume_molar": 8.10221090882875,
"formula_full": "Ba2 Nd4 Ti6 O20",
"formula_reduced": "BaNd2Ti3O10",
"formula_anonymous": "AB2C3D10",
"energy": -286.0237445,
"energy_per_atom": -8.938242015625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -272.2837445,
"band_gap": 1.9244,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.002176,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:15.939000Z",
"spacegroup": 63
}
]
}