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_gap_direct&page=12147",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_gap_direct&page=12145",
"results": [
{
"id": "mp-555728",
"created_at": "2022-09-04T14:40:28.221922Z",
"structure_string": "H24 C12 S4 N12 O8 F12\n1.0\n8.029269 0.000000 0.000000\n0.000000 8.995858 0.000000\n0.000000 0.000000 12.237402\nH C S N O F\n24 12 4 12 8 12\ndirect\n0.734266 0.883090 0.764079 H\n0.482792 0.095230 0.264507 H\n0.234266 0.116910 0.735921 H\n0.017208 0.095230 0.764507 H\n0.765734 0.616910 0.264079 H\n0.265734 0.383090 0.235921 H\n0.169321 0.016356 0.854405 H\n0.517208 0.904770 0.735493 H\n0.169321 0.483644 0.854405 H\n0.830679 0.516356 0.145595 H\n0.330679 0.483644 0.354405 H\n0.830679 0.983644 0.145595 H\n0.982792 0.595230 0.235493 H\n0.669321 0.983644 0.645595 H\n0.330679 0.016356 0.354405 H\n0.517208 0.595230 0.735493 H\n0.234266 0.383090 0.735921 H\n0.765734 0.883090 0.264079 H\n0.265734 0.116910 0.235921 H\n0.982792 0.904770 0.235493 H\n0.734266 0.616910 0.764079 H\n0.669321 0.516356 0.645595 H\n0.017208 0.404770 0.764507 H\n0.482792 0.404770 0.264507 H\n0.640910 0.889210 0.698747 C\n0.640910 0.610790 0.698747 C\n0.620001 0.250000 0.945291 C\n0.359090 0.110790 0.301253 C\n0.359090 0.389210 0.301253 C\n0.859090 0.610790 0.198747 C\n0.859090 0.889210 0.198747 C\n0.140910 0.389210 0.801253 C\n0.379999 0.750000 0.054709 C\n0.879999 0.250000 0.445291 C\n0.140910 0.110790 0.801253 C\n0.120001 0.750000 0.554709 C\n0.604699 0.750000 0.507338 S\n0.395301 0.250000 0.492662 S\n0.895301 0.750000 0.007338 S\n0.104699 0.250000 0.992662 S\n0.617907 0.250000 0.515033 N\n0.302958 0.750000 0.571542 N\n0.697042 0.250000 0.428458 N\n0.382093 0.750000 0.484967 N\n0.197042 0.750000 0.071542 N\n0.850445 0.750000 0.136000 N\n0.649555 0.750000 0.636000 N\n0.802958 0.250000 0.928458 N\n0.350445 0.250000 0.364000 N\n0.149555 0.250000 0.864000 N\n0.117907 0.750000 0.984967 N\n0.882093 0.250000 0.015033 N\n0.652261 0.610472 0.458834 O\n0.347739 0.110472 0.541166 O\n0.347739 0.389528 0.541166 O\n0.152261 0.110472 0.041166 O\n0.847739 0.610472 0.958834 O\n0.652261 0.889528 0.458834 O\n0.847739 0.889528 0.958834 O\n0.152261 0.389528 0.041166 O\n0.058659 0.872289 0.604723 F\n0.558659 0.127711 0.895277 F\n0.441341 0.627711 0.104723 F\n0.058659 0.627711 0.604723 F\n0.930855 0.250000 0.550365 F\n0.941341 0.127711 0.395277 F\n0.941341 0.372289 0.395277 F\n0.569145 0.250000 0.050365 F\n0.441341 0.872289 0.104723 F\n0.069145 0.750000 0.449635 F\n0.430855 0.750000 0.949635 F\n0.558659 0.372289 0.895277 F\n",
"nsites": 72,
"nelements": 6,
"elements": [
"H",
"C",
"S",
"N",
"O",
"F"
],
"chemical_system": "C-F-H-N-O-S",
"density": 1.5416703412995072,
"density_atomic": 0.08145629827735348,
"volume": 883.9095505524276,
"volume_molar": 7.393094072965354,
"formula_full": "H24 C12 S4 N12 O8 F12",
"formula_reduced": "H6C3SN3O2F3",
"formula_anonymous": "AB2C3D3E3F6",
"energy": -422.2208682,
"energy_per_atom": -5.8641787249999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -406.8488682,
"band_gap": 2.1838,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004132,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:05.876000Z",
"spacegroup": 62
},
{
"id": "mp-1037905",
"created_at": "2022-09-04T14:40:28.223924Z",
"structure_string": "Ba1 Ca1 Mg30 O32\n1.0\n8.683696 -0.000000 0.000000\n0.000000 8.698518 0.000000\n0.000000 0.000000 8.698518\nBa Ca Mg O\n1 1 30 32\ndirect\n-0.000000 0.500000 0.500000 Ba\n-0.000000 0.000000 0.000000 Ca\n-0.000000 0.000000 0.500000 Mg\n-0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n-0.000000 0.245693 0.245693 Mg\n-0.000000 0.245693 0.754307 Mg\n-0.000000 0.754307 0.245693 Mg\n-0.000000 0.754307 0.754307 Mg\n0.500000 0.249712 0.249712 Mg\n0.500000 0.249712 0.750288 Mg\n0.500000 0.750288 0.249712 Mg\n0.500000 0.750288 0.750288 Mg\n0.253384 0.000000 0.252639 Mg\n0.253384 0.000000 0.747361 Mg\n0.257430 0.500000 0.242729 Mg\n0.257430 0.500000 0.757271 Mg\n0.746616 0.000000 0.252639 Mg\n0.746616 0.000000 0.747361 Mg\n0.742570 0.500000 0.242729 Mg\n0.742570 0.500000 0.757271 Mg\n0.253384 0.252639 0.000000 Mg\n0.257430 0.242729 0.500000 Mg\n0.253384 0.747361 0.000000 Mg\n0.257430 0.757271 0.500000 Mg\n0.746616 0.252639 0.000000 Mg\n0.742570 0.242729 0.500000 Mg\n0.746616 0.747361 0.000000 Mg\n0.742570 0.757271 0.500000 Mg\n0.262595 0.000000 0.000000 O\n0.258093 0.000000 0.500000 O\n0.258093 0.500000 0.000000 O\n0.279042 0.500000 0.500000 O\n0.737405 0.000000 0.000000 O\n0.741907 0.000000 0.500000 O\n0.741907 0.500000 0.000000 O\n0.720958 0.500000 0.500000 O\n0.249663 0.250345 0.250345 O\n0.249663 0.250345 0.749655 O\n0.249663 0.749655 0.250345 O\n0.249663 0.749655 0.749655 O\n0.750337 0.250345 0.250345 O\n0.750337 0.250345 0.749655 O\n0.750337 0.749655 0.250345 O\n0.750337 0.749655 0.749655 O\n-0.000000 0.000000 0.257621 O\n-0.000000 0.000000 0.742379 O\n-0.000000 0.500000 0.222203 O\n-0.000000 0.500000 0.777797 O\n0.500000 0.000000 0.250940 O\n0.500000 0.000000 0.749060 O\n0.500000 0.500000 0.244357 O\n0.500000 0.500000 0.755643 O\n-0.000000 0.257621 0.000000 O\n-0.000000 0.222203 0.500000 O\n-0.000000 0.742379 0.000000 O\n-0.000000 0.777797 0.500000 O\n0.500000 0.250940 0.000000 O\n0.500000 0.244357 0.500000 O\n0.500000 0.749060 0.000000 O\n0.500000 0.755643 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Ba",
"Ca",
"Mg",
"O"
],
"chemical_system": "Ba-Ca-Mg-O",
"density": 3.5850420495533837,
"density_atomic": 0.09740580273440953,
"volume": 657.0450445801971,
"volume_molar": 6.182527725191285,
"formula_full": "Ba1 Ca1 Mg30 O32",
"formula_reduced": "BaCaMg30O32",
"formula_anonymous": "ABC30D32",
"energy": -399.88503866,
"energy_per_atom": -6.2482037290625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -377.90103866,
"band_gap": 4.0061,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.856000Z",
"spacegroup": 123
},
{
"id": "mp-1047669",
"created_at": "2022-09-04T14:40:28.226132Z",
"structure_string": "V4 Zn2 O8\n1.0\n1.475706 -4.897101 0.000000\n1.475706 4.897101 0.000000\n0.000000 0.000000 10.054804\nV Zn O\n4 2 8\ndirect\n0.132456 0.867544 0.071891 V\n0.867544 0.132456 0.928109 V\n0.132456 0.867544 0.428109 V\n0.867544 0.132456 0.571891 V\n0.611205 0.388795 0.750000 Zn\n0.388795 0.611205 0.250000 Zn\n0.769227 0.230773 0.386788 O\n0.230773 0.769227 0.613212 O\n0.230773 0.769227 0.886788 O\n0.769227 0.230773 0.113212 O\n0.033175 0.966825 0.250000 O\n0.966825 0.033175 0.750000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.500000 0.500000 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"V",
"Zn",
"O"
],
"chemical_system": "O-V-Zn",
"density": 5.285580468891799,
"density_atomic": 0.09633531605001353,
"volume": 145.325728653153,
"volume_molar": 6.2512285285632325,
"formula_full": "V4 Zn2 O8",
"formula_reduced": "V2ZnO4",
"formula_anonymous": "AB2C4",
"energy": -109.266232,
"energy_per_atom": -7.804730857142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.970232,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.987000Z",
"spacegroup": 63
},
{
"id": "mp-1194435",
"created_at": "2022-09-04T14:40:28.237062Z",
"structure_string": "Ni4 H24 C8 N8 O16\n1.0\n-0.000304 -6.745163 -0.000240\n10.382247 0.000476 0.239019\n-0.039332 0.000319 8.966882\nNi H C N O\n4 24 8 8 16\ndirect\n0.238513 0.999803 0.750031 Ni\n0.261958 0.500033 0.750048 Ni\n0.738138 0.500173 0.250297 Ni\n0.761681 0.999987 0.249700 Ni\n0.364654 0.793534 0.890526 H\n0.864659 0.293600 0.390519 H\n0.864519 0.706360 0.109533 H\n0.364532 0.206250 0.609501 H\n0.635253 0.206491 0.109476 H\n0.135375 0.706356 0.609468 H\n0.135432 0.293613 0.890539 H\n0.635383 0.793734 0.390437 H\n0.001610 0.309692 0.243432 H\n0.501854 0.809399 0.743528 H\n0.001678 0.690470 0.256559 H\n0.501752 0.190356 0.756481 H\n0.998288 0.690412 0.756510 H\n0.498196 0.190477 0.256517 H\n0.998311 0.309571 0.743527 H\n0.498277 0.809657 0.243392 H\n0.056056 0.390515 0.394039 H\n0.556106 0.890416 0.894042 H\n0.055920 0.609471 0.106039 H\n0.556162 0.109550 0.605856 H\n0.943995 0.609429 0.605998 H\n0.443855 0.109573 0.105945 H\n0.943974 0.390442 0.894106 H\n0.443921 0.890566 0.393946 H\n0.941519 0.941307 0.970205 C\n0.441455 0.441301 0.470358 C\n0.441481 0.558696 0.029787 C\n0.941564 0.058696 0.529684 C\n0.058535 0.058702 0.029616 C\n0.558439 0.558702 0.529800 C\n0.558468 0.441307 0.970342 C\n0.058476 0.941305 0.470193 C\n0.940450 0.361391 0.328250 N\n0.440609 0.861202 0.828217 N\n0.940416 0.638677 0.171859 N\n0.440589 0.138572 0.671735 N\n0.059535 0.638633 0.671800 N\n0.559410 0.138737 0.171755 N\n0.059547 0.361347 0.828267 N\n0.559479 0.861429 0.328129 N\n0.501997 0.390950 0.351594 O\n0.002079 0.890864 0.851531 O\n0.501944 0.609055 0.148563 O\n0.002169 0.108984 0.648486 O\n0.497993 0.609061 0.648541 O\n0.997920 0.109148 0.148299 O\n0.497956 0.390946 0.851573 O\n0.997954 0.891013 0.351393 O\n0.791763 0.904283 0.046349 O\n0.291835 0.404214 0.546556 O\n0.291853 0.595800 0.953570 O\n0.791962 0.095836 0.453482 O\n0.208269 0.095693 0.953471 O\n0.708100 0.595838 0.453619 O\n0.708075 0.404246 0.046596 O\n0.208106 0.904134 0.546388 O\n",
"nsites": 60,
"nelements": 5,
"elements": [
"Ni",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-Ni-O",
"density": 1.9119414924413038,
"density_atomic": 0.09553931813499533,
"volume": 628.0136929093536,
"volume_molar": 6.303311429845903,
"formula_full": "Ni4 H24 C8 N8 O16",
"formula_reduced": "NiH6C2(NO2)2",
"formula_anonymous": "AB2C2D4E6",
"energy": -383.55252642,
"energy_per_atom": -6.392542107,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -359.50852642,
"band_gap": 2.8621,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.529000Z",
"spacegroup": 15
},
{
"id": "mp-1147739",
"created_at": "2022-09-04T14:40:28.247656Z",
"structure_string": "Ba2 Cu8 O8\n1.0\n6.638832 0.000000 0.000000\n0.000000 6.638832 0.000000\n0.000000 0.000000 6.286437\nBa Cu O\n2 8 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.000000 Ba\n0.750000 0.250000 0.500000 Cu\n0.250000 0.750000 0.500000 Cu\n0.750000 0.750000 0.500000 Cu\n0.250000 0.250000 0.500000 Cu\n0.500000 0.000000 0.742156 Cu\n0.500000 0.000000 0.257844 Cu\n0.000000 0.500000 0.257844 Cu\n0.000000 0.500000 0.742156 Cu\n0.809179 0.309179 0.771580 O\n0.690821 0.190821 0.228420 O\n0.190821 0.690821 0.771580 O\n0.309179 0.809179 0.228420 O\n0.309179 0.190821 0.771580 O\n0.809179 0.690821 0.228420 O\n0.190821 0.309179 0.228420 O\n0.690821 0.809179 0.771580 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ba",
"Cu",
"O"
],
"chemical_system": "Ba-Cu-O",
"density": 5.4599384766061645,
"density_atomic": 0.06496576848951391,
"volume": 277.06899215554375,
"volume_molar": 9.269713727733444,
"formula_full": "Ba2 Cu8 O8",
"formula_reduced": "Ba(CuO)4",
"formula_anonymous": "AB4C4",
"energy": -99.45967686,
"energy_per_atom": -5.525537603333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -93.96367686,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9185315,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.534000Z",
"spacegroup": 125
},
{
"id": "mp-1039124",
"created_at": "2022-09-04T14:40:28.250377Z",
"structure_string": "Mg1 Cd1\n1.0\n3.243787 0.000000 0.000000\n0.000000 3.243787 0.000000\n0.000000 0.000000 4.122161\nMg Cd\n1 1\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Cd\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Mg",
"Cd"
],
"chemical_system": "Cd-Mg",
"density": 5.234061639678145,
"density_atomic": 0.04611055904437069,
"volume": 43.37401327265334,
"volume_molar": 13.060220662701335,
"formula_full": "Mg1 Cd1",
"formula_reduced": "MgCd",
"formula_anonymous": "AB",
"energy": -2.69873064,
"energy_per_atom": -1.34936532,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2.69873064,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002765,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.636000Z",
"spacegroup": 123
},
{
"id": "mp-558259",
"created_at": "2022-09-04T14:40:28.258379Z",
"structure_string": "Pr6 Si4 S16 I2\n1.0\n3.957365 8.050777 0.000000\n-3.957365 8.050777 0.000000\n0.000000 1.533045 10.828040\nPr Si S I\n6 4 16 2\ndirect\n0.923759 0.678530 0.181389 Pr\n0.597859 0.402141 0.250000 Pr\n0.076241 0.321470 0.818611 Pr\n0.321470 0.076241 0.318611 Pr\n0.678530 0.923759 0.681389 Pr\n0.402141 0.597859 0.750000 Pr\n0.696677 0.622748 0.470596 Si\n0.377252 0.303323 0.029404 Si\n0.303323 0.377252 0.529404 Si\n0.622748 0.696677 0.970596 Si\n0.149569 0.287835 0.085827 S\n0.721961 0.415083 0.957257 S\n0.712165 0.850431 0.414173 S\n0.550723 0.748491 0.161314 S\n0.110523 0.599502 0.647406 S\n0.400498 0.889477 0.852594 S\n0.278039 0.584917 0.042743 S\n0.850431 0.712165 0.914173 S\n0.748491 0.550723 0.661314 S\n0.251509 0.449277 0.338686 S\n0.889477 0.400498 0.352594 S\n0.415083 0.721961 0.457257 S\n0.449277 0.251509 0.838686 S\n0.599502 0.110523 0.147406 S\n0.584917 0.278039 0.542743 S\n0.287835 0.149569 0.585827 S\n0.986616 0.013384 0.750000 I\n0.013384 0.986616 0.250000 I\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Pr",
"Si",
"S",
"I"
],
"chemical_system": "I-Pr-S-Si",
"density": 4.150715851246244,
"density_atomic": 0.04058207775203128,
"volume": 689.9597445721837,
"volume_molar": 14.839409644811916,
"formula_full": "Pr6 Si4 S16 I2",
"formula_reduced": "Pr3Si2S8I",
"formula_anonymous": "AB2C3D8",
"energy": -169.12502631,
"energy_per_atom": -6.040179511071429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -160.31902631,
"band_gap": 2.5715,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001709,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:04.675000Z",
"spacegroup": 15
},
{
"id": "mp-755256",
"created_at": "2022-09-04T14:40:28.259618Z",
"structure_string": "Li1 Bi1 B2 O5\n1.0\n4.330781 3.029094 0.000000\n-4.330781 3.029094 0.000000\n0.000000 0.450896 3.815598\nLi Bi B O\n1 1 2 5\ndirect\n0.398748 0.601252 0.500000 Li\n0.012587 0.987413 0.000000 Bi\n0.875671 0.489582 0.629298 B\n0.510418 0.124329 0.370702 B\n0.788218 0.700027 0.532234 O\n0.471368 0.928908 0.148109 O\n0.764796 0.235204 0.500000 O\n0.071092 0.528632 0.851891 O\n0.299973 0.211782 0.467766 O\n",
"nsites": 9,
"nelements": 4,
"elements": [
"Li",
"Bi",
"B",
"O"
],
"chemical_system": "B-Bi-Li-O",
"density": 5.267159906132512,
"density_atomic": 0.08990232592138822,
"volume": 100.10864466253875,
"volume_molar": 6.6985372161181225,
"formula_full": "Li1 Bi1 B2 O5",
"formula_reduced": "LiBiB2O5",
"formula_anonymous": "ABC2D5",
"energy": -65.58700467999999,
"energy_per_atom": -7.287444964444443,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -62.15200468,
"band_gap": 3.2969,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001641,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.426000Z",
"spacegroup": 5
},
{
"id": "mp-760334",
"created_at": "2022-09-04T14:40:28.267374Z",
"structure_string": "V6 O10 F2\n1.0\n3.192938 4.492082 0.000000\n-3.192938 4.492082 0.000000\n0.000000 2.748922 6.724427\nV O F\n6 10 2\ndirect\n0.669203 0.669203 0.844020 V\n0.350238 0.350238 0.667718 V\n0.649762 0.649762 0.332282 V\n0.330797 0.330797 0.155980 V\n0.000000 0.000000 0.500000 V\n0.000000 0.000000 0.000000 V\n0.631039 0.037402 0.670606 O\n0.962598 0.368961 0.329394 O\n0.234608 0.234608 0.967762 O\n0.570035 0.570035 0.628219 O\n0.765392 0.765392 0.032238 O\n0.429965 0.429965 0.371781 O\n0.693196 0.306804 0.000000 O\n0.037402 0.631039 0.670606 O\n0.368961 0.962598 0.329394 O\n0.306804 0.693196 0.000000 O\n0.890639 0.890639 0.302337 F\n0.109361 0.109361 0.697663 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"V",
"O",
"F"
],
"chemical_system": "F-O-V",
"density": 4.335565041896924,
"density_atomic": 0.09331448535365523,
"volume": 192.896096804063,
"volume_molar": 6.453596927825854,
"formula_full": "V6 O10 F2",
"formula_reduced": "V3O5F",
"formula_anonymous": "AB3C5",
"energy": -154.27192735,
"energy_per_atom": -8.570662630555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -136.27792735,
"band_gap": 0.6519000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9999891,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.021000Z",
"spacegroup": 12
},
{
"id": "mp-1227868",
"created_at": "2022-09-04T14:40:28.271338Z",
"structure_string": "Ba1 Na1 Fe4 As4\n1.0\n2.729366 -6.412674 0.000000\n2.729366 6.412674 0.000000\n0.000000 0.000000 5.462821\nBa Na Fe As\n1 1 4 4\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Na\n0.500000 0.000000 0.750444 Fe\n0.000000 0.500000 0.249556 Fe\n0.000000 0.500000 0.750444 Fe\n0.500000 0.000000 0.249556 Fe\n0.350238 0.649762 0.000000 As\n0.850209 0.149791 0.500000 As\n0.149791 0.850209 0.500000 As\n0.649762 0.350238 0.000000 As\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ba",
"Na",
"Fe",
"As"
],
"chemical_system": "As-Ba-Fe-Na",
"density": 5.934244973483095,
"density_atomic": 0.052294027938439375,
"volume": 191.22642477974767,
"volume_molar": 11.515924470551926,
"formula_full": "Ba1 Na1 Fe4 As4",
"formula_reduced": "BaNa(FeAs)4",
"formula_anonymous": "ABC4D4",
"energy": -59.62394279,
"energy_per_atom": -5.962394279,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -59.62394279,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9949323,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.149000Z",
"spacegroup": 65
},
{
"id": "mp-5065",
"created_at": "2022-09-04T14:40:28.272889Z",
"structure_string": "Al8 Si4 O20\n1.0\n-5.635636 0.000000 0.000000\n1.390869 7.068308 0.000000\n-0.013871 -2.227662 -7.615741\nAl Si O\n8 4 20\ndirect\n0.834991 0.888009 0.082623 Al\n0.165009 0.111991 0.917377 Al\n0.359710 0.900160 0.613689 Al\n0.640290 0.099840 0.386311 Al\n0.049656 0.702869 0.301246 Al\n0.950344 0.297131 0.698754 Al\n0.541958 0.675003 0.295981 Al\n0.458042 0.324997 0.704019 Al\n0.810977 0.709170 0.668500 Si\n0.189023 0.290830 0.331500 Si\n0.293271 0.703997 0.935091 Si\n0.706729 0.296003 0.064909 Si\n0.244037 0.498019 0.769947 O\n0.755963 0.501981 0.230053 O\n0.755342 0.498679 0.723634 O\n0.244658 0.501321 0.276366 O\n0.533777 0.709550 0.053184 O\n0.466223 0.290450 0.946816 O\n0.572112 0.718691 0.555392 O\n0.427888 0.281309 0.444608 O\n0.361057 0.877673 0.370017 O\n0.638943 0.122327 0.629983 O\n0.332312 0.891053 0.847083 O\n0.667688 0.108947 0.152917 O\n0.128404 0.110046 0.146458 O\n0.871596 0.889954 0.853542 O\n0.181610 0.123202 0.686031 O\n0.818390 0.876798 0.313969 O\n0.955240 0.273932 0.454772 O\n0.044760 0.726068 0.545228 O\n0.934496 0.282383 0.934680 O\n0.065504 0.717617 0.065320 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Al",
"Si",
"O"
],
"chemical_system": "Al-O-Si",
"density": 3.547935408383317,
"density_atomic": 0.10548225660086011,
"volume": 303.3685572454758,
"volume_molar": 5.709150480907416,
"formula_full": "Al8 Si4 O20",
"formula_reduced": "Al2SiO5",
"formula_anonymous": "AB2C5",
"energy": -258.00057868,
"energy_per_atom": -8.06251808375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -244.26057868,
"band_gap": 5.4038,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003264,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.889000Z",
"spacegroup": 2
},
{
"id": "mp-1096880",
"created_at": "2022-09-04T14:40:28.274783Z",
"structure_string": "Ca2 Zn2 Pb2\n1.0\n2.405856 -4.167065 0.000000\n2.405856 4.167065 0.000000\n0.000000 0.000000 7.690777\nCa Zn Pb\n2 2 2\ndirect\n0.000000 0.000000 0.989808 Ca\n0.000000 0.000000 0.489808 Ca\n0.666667 0.333333 0.302550 Zn\n0.333333 0.666667 0.802550 Zn\n0.666667 0.333333 0.707642 Pb\n0.333333 0.666667 0.207642 Pb\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ca",
"Zn",
"Pb"
],
"chemical_system": "Ca-Pb-Zn",
"density": 6.734243255679157,
"density_atomic": 0.03890909517676975,
"volume": 154.2055905628521,
"volume_molar": 15.477462872473717,
"formula_full": "Ca2 Zn2 Pb2",
"formula_reduced": "CaZnPb",
"formula_anonymous": "ABC",
"energy": -16.21816462,
"energy_per_atom": -2.7030274366666664,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.21816462,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004247,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.535000Z",
"spacegroup": 186
}
]
}