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_theoretical&page=60",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_theoretical&page=58",
"results": [
{
"id": "mp-699570",
"created_at": "2022-09-04T14:39:27.978978Z",
"structure_string": "V8 Te32 Cl32 O8\n1.0\n-8.404933 8.404933 7.368542\n8.404933 -8.404933 7.368542\n8.404933 8.404933 -7.368542\nV Te Cl O\n8 32 32 8\ndirect\n0.025582 0.524159 0.007377 V\n0.475841 0.483218 0.501423 V\n0.981795 0.974418 0.498577 V\n0.224418 0.225841 0.492623 V\n0.268205 0.775582 0.001423 V\n0.733218 0.731795 0.507377 V\n0.774159 0.266782 0.998577 V\n0.516782 0.018205 0.992623 V\n0.128856 0.481440 0.427972 Te\n0.688544 0.033589 0.434926 Te\n0.950884 0.878856 0.147416 Te\n0.325991 0.476666 0.065251 Te\n0.904199 0.756521 0.928612 Te\n0.225588 0.654199 0.647678 Te\n0.827910 0.975588 0.071388 Te\n0.411415 0.260741 0.934749 Te\n0.121144 0.268560 0.072028 Te\n0.422090 0.774412 0.428612 Te\n0.299116 0.871144 0.352584 Te\n0.345801 0.993479 0.571388 Te\n0.024412 0.095801 0.852322 Te\n0.598663 0.253618 0.565074 Te\n0.196532 0.049116 0.927972 Te\n0.523334 0.588585 0.849325 Te\n0.053468 0.700884 0.572028 Te\n0.924009 0.273334 0.434749 Te\n0.006521 0.577910 0.352322 Te\n0.283589 0.348663 0.845045 Te\n0.838585 0.489259 0.565251 Te\n0.243479 0.172090 0.147678 Te\n0.746382 0.311456 0.345045 Te\n0.651337 0.496382 0.934926 Te\n0.518560 0.946532 0.647416 Te\n0.561456 0.716411 0.065074 Te\n0.510741 0.075991 0.349325 Te\n0.726666 0.161415 0.650675 Te\n0.966411 0.401337 0.654955 Te\n0.739259 0.674009 0.150675 Te\n0.503618 0.438544 0.154955 Te\n0.731440 0.803468 0.852584 Te\n0.898709 0.284462 0.170661 Cl\n0.794729 0.116770 0.892207 Cl\n0.400528 0.802799 0.177365 Cl\n0.849472 0.947201 0.322635 Cl\n0.624566 0.526837 0.677365 Cl\n0.875391 0.471938 0.825788 Cl\n0.625434 0.223163 0.822635 Cl\n0.776837 0.599472 0.402271 Cl\n0.224563 0.902522 0.107793 Cl\n0.197201 0.374566 0.597729 Cl\n0.097478 0.205271 0.322041 Cl\n0.528062 0.353850 0.403453 Cl\n0.603850 0.700397 0.325788 Cl\n0.366770 0.974563 0.822041 Cl\n0.271952 0.101291 0.385752 Cl\n0.950397 0.124609 0.596547 Cl\n0.883230 0.775437 0.677959 Cl\n0.136199 0.021952 0.670661 Cl\n0.721938 0.396150 0.096547 Cl\n0.715538 0.886199 0.614248 Cl\n0.374609 0.278062 0.674212 Cl\n0.113801 0.728048 0.829339 Cl\n0.455271 0.633230 0.607793 Cl\n0.299603 0.625391 0.903453 Cl\n0.534462 0.863801 0.885752 Cl\n0.052799 0.375434 0.902271 Cl\n0.025437 0.847478 0.392207 Cl\n0.473163 0.150528 0.097729 Cl\n0.978048 0.648709 0.114248 Cl\n0.351291 0.465538 0.329339 Cl\n0.646150 0.049603 0.174212 Cl\n0.152522 0.544729 0.177959 Cl\n0.360093 0.364745 0.497917 O\n0.889907 0.385255 0.002083 O\n0.383173 0.887824 0.997917 O\n0.866827 0.862176 0.502083 O\n0.614745 0.616827 0.504651 O\n0.112176 0.110093 0.495349 O\n0.635255 0.133173 0.995349 O\n0.137824 0.639907 0.004651 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"V",
"Te",
"Cl",
"O"
],
"chemical_system": "Cl-O-Te-V",
"density": 4.588283607178583,
"density_atomic": 0.03842199584925369,
"volume": 2082.140665307316,
"volume_molar": 15.673680210750884,
"formula_full": "V8 Te32 Cl32 O8",
"formula_reduced": "VTe4Cl4O",
"formula_anonymous": "ABC4D4",
"energy": -343.9665268,
"energy_per_atom": -4.299581585,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -305.2225268,
"band_gap": 0.5483999999999996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.081963,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:37.485000Z",
"spacegroup": 88
},
{
"id": "mp-638841",
"created_at": "2022-09-04T14:39:27.534474Z",
"structure_string": "Eu1 As2 Rh2\n1.0\n-2.051937 2.051937 5.765688\n2.051937 -2.051937 5.765688\n2.051937 2.051937 -5.765688\nEu As Rh\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Eu\n0.629113 0.629113 0.000000 As\n0.370887 0.370887 0.000000 As\n0.750000 0.250000 0.500000 Rh\n0.250000 0.750000 0.500000 Rh\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Eu",
"As",
"Rh"
],
"chemical_system": "As-Eu-Rh",
"density": 8.680547303067483,
"density_atomic": 0.051490941174859424,
"volume": 97.10445926828896,
"volume_molar": 11.695534442746455,
"formula_full": "Eu1 As2 Rh2",
"formula_reduced": "Eu(AsRh)2",
"formula_anonymous": "AB2C2",
"energy": -38.40109715,
"energy_per_atom": -7.680219429999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.40109715,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.0401136,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:38.060000Z",
"spacegroup": 139
},
{
"id": "mp-31381",
"created_at": "2022-09-04T14:39:31.581405Z",
"structure_string": "Nb21 S8\n1.0\n-8.468338 8.468338 1.689690\n8.468338 -8.468338 1.689690\n8.468338 8.468338 -1.689690\nNb S\n21 8\ndirect\n0.278073 0.019886 0.297959 Nb\n0.615949 0.814592 0.430542 Nb\n0.185408 0.615949 0.801357 Nb\n0.814592 0.384051 0.198643 Nb\n0.384051 0.185408 0.569458 Nb\n0.808160 0.802255 0.610415 Nb\n0.197745 0.808160 0.005905 Nb\n0.802255 0.191840 0.994095 Nb\n0.191840 0.197745 0.389585 Nb\n0.548696 0.635058 0.183754 Nb\n0.364942 0.548696 0.913637 Nb\n0.635058 0.451304 0.086363 Nb\n0.451304 0.364942 0.816246 Nb\n0.980114 0.278073 0.258187 Nb\n0.019886 0.721927 0.741813 Nb\n0.721927 0.980114 0.702041 Nb\n0.081153 0.450233 0.531386 Nb\n0.549767 0.081153 0.630920 Nb\n0.450233 0.918847 0.369080 Nb\n0.918847 0.549767 0.468614 Nb\n0.000000 0.000000 0.000000 Nb\n0.212900 0.364384 0.577284 S\n0.635616 0.212900 0.848516 S\n0.364384 0.787100 0.151484 S\n0.787100 0.635616 0.422716 S\n0.137420 0.063925 0.201345 S\n0.936075 0.137420 0.073495 S\n0.063925 0.862580 0.926505 S\n0.862580 0.936075 0.798655 S\n",
"nsites": 29,
"nelements": 2,
"elements": [
"Nb",
"S"
],
"chemical_system": "Nb-S",
"density": 7.563051131328824,
"density_atomic": 0.05983214945469615,
"volume": 484.68925593185133,
"volume_molar": 10.065058358900943,
"formula_full": "Nb21 S8",
"formula_reduced": "Nb21S8",
"formula_anonymous": "A8B21",
"energy": -264.94344578,
"energy_per_atom": -9.135980888965516,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -260.91944578,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016975,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:26.515000Z",
"spacegroup": 87
},
{
"id": "mp-1104641",
"created_at": "2022-09-04T14:39:31.585380Z",
"structure_string": "Eu8 Bi6\n1.0\n-4.984596 4.984596 4.984596\n4.984596 -4.984596 4.984596\n4.984596 4.984596 -4.984596\nEu Bi\n8 6\ndirect\n0.647047 0.500000 0.000000 Eu\n0.500000 0.000000 0.647047 Eu\n0.000000 0.647047 0.500000 Eu\n0.852953 0.852953 0.852953 Eu\n0.500000 0.000000 0.147047 Eu\n0.147047 0.500000 0.000000 Eu\n0.000000 0.147047 0.500000 Eu\n0.352953 0.352953 0.352953 Eu\n0.875000 0.250000 0.125000 Bi\n0.625000 0.750000 0.375000 Bi\n0.250000 0.125000 0.875000 Bi\n0.750000 0.375000 0.625000 Bi\n0.125000 0.875000 0.250000 Bi\n0.375000 0.625000 0.750000 Bi\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Eu",
"Bi"
],
"chemical_system": "Bi-Eu",
"density": 8.277988979773907,
"density_atomic": 0.028260389968659098,
"volume": 495.3930223725173,
"volume_molar": 21.309475087493773,
"formula_full": "Eu8 Bi6",
"formula_reduced": "Eu4Bi3",
"formula_anonymous": "A3B4",
"energy": -118.20747338,
"energy_per_atom": -8.443390955714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -118.20747338,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 54.1055039,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:43.965000Z",
"spacegroup": 220
},
{
"id": "mp-699457",
"created_at": "2022-09-04T14:39:31.614376Z",
"structure_string": "Na16 Zn8 Ge16 H32 O64\n1.0\n8.838708 0.000000 0.000000\n0.000000 13.144533 0.000000\n0.000000 0.000000 13.263048\nNa Zn Ge H O\n16 8 16 32 64\ndirect\n0.744332 0.874441 0.147228 Na\n0.755668 0.374441 0.352772 Na\n0.755668 0.125559 0.647228 Na\n0.744332 0.625559 0.852772 Na\n0.255668 0.125559 0.852772 Na\n0.244332 0.625559 0.647228 Na\n0.244332 0.874441 0.352772 Na\n0.255668 0.374441 0.147228 Na\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.500000 0.000000 0.500000 Na\n0.000000 0.500000 0.000000 Na\n0.494402 0.750000 0.000000 Na\n0.005598 0.250000 0.500000 Na\n0.505598 0.250000 0.000000 Na\n0.994402 0.750000 0.500000 Na\n0.876206 0.627072 0.251328 Zn\n0.623794 0.127072 0.248672 Zn\n0.623794 0.372928 0.751328 Zn\n0.876206 0.872928 0.748672 Zn\n0.123794 0.372928 0.748672 Zn\n0.376206 0.872928 0.751328 Zn\n0.376206 0.627072 0.248672 Zn\n0.123794 0.127072 0.251328 Zn\n0.874039 0.000664 0.377535 Ge\n0.625961 0.500664 0.122465 Ge\n0.625961 0.999336 0.877535 Ge\n0.874039 0.499336 0.622465 Ge\n0.125961 0.999336 0.622465 Ge\n0.374039 0.499336 0.877535 Ge\n0.374039 0.000664 0.122465 Ge\n0.125961 0.500664 0.377535 Ge\n0.120382 0.752268 0.120692 Ge\n0.379618 0.252268 0.379308 Ge\n0.379618 0.247732 0.620692 Ge\n0.120382 0.747732 0.879308 Ge\n0.879618 0.247732 0.879308 Ge\n0.620382 0.747732 0.620692 Ge\n0.620382 0.752268 0.379308 Ge\n0.879618 0.252268 0.120692 Ge\n0.090533 0.920495 0.169238 H\n0.409467 0.420495 0.330762 H\n0.409467 0.079505 0.669238 H\n0.090533 0.579505 0.830762 H\n0.909467 0.079505 0.830762 H\n0.590533 0.579505 0.669238 H\n0.590533 0.920495 0.330762 H\n0.909467 0.420495 0.169238 H\n0.902838 0.832722 0.329490 H\n0.597162 0.332722 0.170510 H\n0.597162 0.167278 0.829490 H\n0.902838 0.667278 0.670510 H\n0.097162 0.167278 0.670510 H\n0.402838 0.667278 0.829490 H\n0.402838 0.832722 0.170510 H\n0.097162 0.332722 0.329490 H\n0.849509 0.957938 0.545964 H\n0.650491 0.457938 0.954036 H\n0.650491 0.042062 0.045964 H\n0.849509 0.542062 0.454036 H\n0.150491 0.042062 0.454036 H\n0.349509 0.542062 0.045964 H\n0.349509 0.957938 0.954036 H\n0.150491 0.457938 0.545964 H\n0.846182 0.709175 0.044828 H\n0.653818 0.209175 0.455172 H\n0.653818 0.290825 0.544828 H\n0.846182 0.790825 0.955172 H\n0.153818 0.290825 0.955172 H\n0.346182 0.790825 0.544828 H\n0.346182 0.709175 0.455172 H\n0.153818 0.209175 0.044828 H\n0.021305 0.873292 0.131550 O\n0.478695 0.373292 0.368450 O\n0.478695 0.126708 0.631550 O\n0.021305 0.626708 0.868450 O\n0.978695 0.126708 0.868450 O\n0.521305 0.626708 0.631550 O\n0.521305 0.873292 0.368450 O\n0.978695 0.373292 0.131550 O\n0.972179 0.879300 0.367581 O\n0.527821 0.379300 0.132419 O\n0.527821 0.120700 0.867581 O\n0.972179 0.620700 0.632419 O\n0.027821 0.120700 0.632419 O\n0.472179 0.620700 0.867581 O\n0.472179 0.879300 0.132419 O\n0.027821 0.379300 0.367581 O\n0.783706 0.000555 0.500565 O\n0.716294 0.500555 0.999435 O\n0.716294 0.999445 0.000565 O\n0.783706 0.499445 0.499435 O\n0.216294 0.999445 0.499435 O\n0.283706 0.499445 0.000565 O\n0.283706 0.000555 0.999435 O\n0.216294 0.500555 0.500565 O\n0.982953 0.656227 0.122789 O\n0.517047 0.156227 0.377211 O\n0.517047 0.343773 0.622789 O\n0.982953 0.843773 0.877211 O\n0.017047 0.343773 0.877211 O\n0.482953 0.843773 0.622789 O\n0.482953 0.656227 0.377211 O\n0.017047 0.156227 0.122789 O\n0.214812 0.750000 0.000000 O\n0.285188 0.250000 0.500000 O\n0.785188 0.250000 0.000000 O\n0.714812 0.750000 0.500000 O\n0.011286 0.097023 0.377000 O\n0.488714 0.597023 0.123000 O\n0.488714 0.902977 0.877000 O\n0.011286 0.402977 0.623000 O\n0.988714 0.902977 0.623000 O\n0.511286 0.402977 0.877000 O\n0.511286 0.097023 0.123000 O\n0.988714 0.597023 0.377000 O\n0.733201 0.000379 0.284345 O\n0.766799 0.500379 0.215655 O\n0.766799 0.999621 0.784345 O\n0.733201 0.499621 0.715655 O\n0.266799 0.999621 0.715655 O\n0.233201 0.499621 0.784345 O\n0.233201 0.000379 0.215655 O\n0.266799 0.500379 0.284345 O\n0.760594 0.751807 0.285692 O\n0.739406 0.251807 0.214308 O\n0.739406 0.248193 0.785692 O\n0.760594 0.748193 0.714308 O\n0.239406 0.248193 0.714308 O\n0.260594 0.748193 0.785692 O\n0.260594 0.751807 0.214308 O\n0.239406 0.251807 0.285692 O\n0.777209 0.750000 0.000000 O\n0.722791 0.250000 0.500000 O\n0.222791 0.250000 0.000000 O\n0.277209 0.750000 0.500000 O\n",
"nsites": 136,
"nelements": 5,
"elements": [
"Na",
"Zn",
"Ge",
"H",
"O"
],
"chemical_system": "Ge-H-Na-O-Zn",
"density": 3.350975916699305,
"density_atomic": 0.0882595318193694,
"volume": 1540.9100546594277,
"volume_molar": 6.823218564454682,
"formula_full": "Na16 Zn8 Ge16 H32 O64",
"formula_reduced": "Na2ZnGe2(HO2)4",
"formula_anonymous": "AB2C2D4E8",
"energy": -775.02692957,
"energy_per_atom": -5.698727423308823,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -731.0589295700001,
"band_gap": 3.2046,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.486000Z",
"spacegroup": 60
},
{
"id": "mp-561083",
"created_at": "2022-09-04T14:39:31.848558Z",
"structure_string": "Na24 Bi8 P16 O64\n1.0\n5.420552 0.000000 0.000000\n0.000000 14.146780 0.000000\n0.000000 7.024117 18.766500\nNa Bi P O\n24 8 16 64\ndirect\n0.291515 0.054447 0.198430 Na\n0.245806 0.332007 0.360518 Na\n0.751282 0.193012 0.137278 Na\n0.252335 0.310882 0.035401 Na\n0.791515 0.445553 0.801570 Na\n0.754194 0.667993 0.639482 Na\n0.744733 0.749494 0.303052 Na\n0.748196 0.844949 0.465166 Na\n0.745806 0.167993 0.639482 Na\n0.708485 0.945553 0.801570 Na\n0.255267 0.250506 0.696948 Na\n0.755267 0.249494 0.303052 Na\n0.248196 0.655051 0.534834 Na\n0.751804 0.344949 0.465166 Na\n0.247665 0.810882 0.035401 Na\n0.251804 0.155051 0.534834 Na\n0.251282 0.306988 0.862722 Na\n0.747665 0.689118 0.964599 Na\n0.248718 0.806988 0.862722 Na\n0.244733 0.750506 0.696948 Na\n0.748718 0.693012 0.137278 Na\n0.208485 0.554447 0.198430 Na\n0.254194 0.832007 0.360518 Na\n0.752335 0.189118 0.964599 Na\n0.192984 0.044950 0.880980 Bi\n0.208096 0.573099 0.382557 Bi\n0.791904 0.426901 0.617443 Bi\n0.291904 0.073099 0.382557 Bi\n0.807016 0.955050 0.119020 Bi\n0.692984 0.455050 0.119020 Bi\n0.307016 0.544950 0.880980 Bi\n0.708096 0.926901 0.617443 Bi\n0.269107 0.082384 0.039605 P\n0.235932 0.879606 0.537712 P\n0.764068 0.120394 0.462288 P\n0.725150 0.211632 0.792207 P\n0.723120 0.495315 0.292593 P\n0.225150 0.288368 0.207793 P\n0.223120 0.004685 0.707407 P\n0.730893 0.917616 0.960395 P\n0.776880 0.995315 0.292593 P\n0.774850 0.711632 0.792207 P\n0.276880 0.504685 0.707407 P\n0.230893 0.582384 0.039605 P\n0.274850 0.788368 0.207793 P\n0.769107 0.417616 0.960395 P\n0.264068 0.379606 0.537712 P\n0.735932 0.620394 0.462288 P\n0.452359 0.599378 0.086045 O\n0.739413 0.008775 0.469777 O\n0.864403 0.582455 0.307149 O\n0.512455 0.087828 0.080250 O\n0.501045 0.330465 0.580675 O\n0.444123 0.192393 0.809632 O\n0.547641 0.400622 0.913955 O\n0.998955 0.830465 0.580675 O\n0.176861 0.608593 0.661159 O\n0.232962 0.670714 0.967496 O\n0.235465 0.978244 0.032521 O\n0.657998 0.766425 0.838211 O\n0.768249 0.135721 0.535003 O\n0.135597 0.417545 0.692851 O\n0.732735 0.015934 0.210829 O\n0.536447 0.181629 0.418463 O\n0.755382 0.773226 0.709891 O\n0.055877 0.692393 0.809632 O\n0.255382 0.726774 0.290109 O\n0.001045 0.169535 0.419325 O\n0.732962 0.829286 0.032504 O\n0.231751 0.864279 0.464997 O\n0.735465 0.521756 0.967479 O\n0.139481 0.890344 0.197275 O\n0.744618 0.273226 0.709891 O\n0.342002 0.233575 0.161789 O\n0.498955 0.669535 0.419325 O\n0.767038 0.329286 0.032504 O\n0.012455 0.412172 0.919750 O\n0.731751 0.635721 0.535003 O\n0.244618 0.226774 0.290109 O\n0.268249 0.364279 0.464997 O\n0.823139 0.391407 0.338841 O\n0.676861 0.891407 0.338841 O\n0.767265 0.515934 0.210829 O\n0.267265 0.984066 0.789171 O\n0.157998 0.733575 0.161789 O\n0.239413 0.491225 0.530223 O\n0.323139 0.108593 0.661159 O\n0.047641 0.099378 0.086045 O\n0.639481 0.609656 0.802725 O\n0.264535 0.478244 0.032521 O\n0.232735 0.484066 0.789171 O\n0.559424 0.496038 0.694715 O\n0.952359 0.900622 0.913955 O\n0.440576 0.503962 0.305285 O\n0.487545 0.912172 0.919750 O\n0.635597 0.082455 0.307149 O\n0.860519 0.109656 0.802725 O\n0.036447 0.318371 0.581537 O\n0.463553 0.818371 0.581537 O\n0.987545 0.587828 0.080250 O\n0.260587 0.991225 0.530223 O\n0.059424 0.003962 0.305285 O\n0.963553 0.681629 0.418463 O\n0.364403 0.917545 0.692851 O\n0.360519 0.390344 0.197275 O\n0.555877 0.807607 0.190368 O\n0.267038 0.170714 0.967496 O\n0.940576 0.996038 0.694715 O\n0.944123 0.307607 0.190368 O\n0.760587 0.508775 0.469777 O\n0.842002 0.266425 0.838211 O\n0.764535 0.021756 0.967479 O\n",
"nsites": 112,
"nelements": 4,
"elements": [
"Na",
"Bi",
"P",
"O"
],
"chemical_system": "Bi-Na-O-P",
"density": 4.319174068662095,
"density_atomic": 0.07782759759797034,
"volume": 1439.0782120572721,
"volume_molar": 7.737796033623234,
"formula_full": "Na24 Bi8 P16 O64",
"formula_reduced": "Na3Bi(PO4)2",
"formula_anonymous": "AB2C3D8",
"energy": -746.95140453,
"energy_per_atom": -6.669208969017857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -702.98340453,
"band_gap": 4.2075,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0134757,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:26.909000Z",
"spacegroup": 14
},
{
"id": "mp-560890",
"created_at": "2022-09-04T14:39:27.445185Z",
"structure_string": "Li18 Sc6 F36\n1.0\n4.448265 -7.704621 0.000000\n4.448265 7.704621 0.000000\n0.000000 0.000000 9.649068\nLi Sc F\n18 6 36\ndirect\n0.340483 0.360812 0.963184 Li\n0.699463 0.000000 0.250000 Li\n0.699463 0.699463 0.750000 Li\n0.979671 0.639188 0.536816 Li\n0.659517 0.639188 0.036816 Li\n0.340483 0.979671 0.463184 Li\n0.639188 0.659517 0.463184 Li\n0.300537 0.300537 0.250000 Li\n0.000000 0.699463 0.250000 Li\n0.300537 0.000000 0.750000 Li\n0.020329 0.360812 0.463184 Li\n0.360812 0.020329 0.036816 Li\n0.020329 0.659517 0.963184 Li\n0.659517 0.020329 0.536816 Li\n0.979671 0.340483 0.036816 Li\n0.639188 0.979671 0.963184 Li\n0.000000 0.300537 0.750000 Li\n0.360812 0.340483 0.536816 Li\n0.666667 0.333333 0.263888 Sc\n0.666667 0.333333 0.763888 Sc\n0.000000 0.000000 0.000000 Sc\n0.333333 0.666667 0.236112 Sc\n0.000000 0.000000 0.500000 Sc\n0.333333 0.666667 0.736112 Sc\n0.882168 0.773159 0.892808 F\n0.783987 0.552551 0.144810 F\n0.447449 0.231436 0.144810 F\n0.117832 0.890991 0.607192 F\n0.783987 0.231436 0.644810 F\n0.882168 0.109009 0.392808 F\n0.552551 0.768564 0.855190 F\n0.773159 0.890991 0.107192 F\n0.571312 0.111926 0.381529 F\n0.890991 0.117832 0.892808 F\n0.109009 0.226841 0.607192 F\n0.768564 0.216013 0.144810 F\n0.540614 0.111926 0.881529 F\n0.216013 0.768564 0.355190 F\n0.888074 0.459386 0.381529 F\n0.109009 0.882168 0.107192 F\n0.773159 0.882168 0.607192 F\n0.447449 0.216013 0.644810 F\n0.226841 0.117832 0.392808 F\n0.428688 0.888074 0.618471 F\n0.226841 0.109009 0.892808 F\n0.117832 0.226841 0.107192 F\n0.459386 0.888074 0.118471 F\n0.888074 0.428688 0.881529 F\n0.768564 0.552551 0.644810 F\n0.231436 0.447449 0.355190 F\n0.111926 0.571312 0.118471 F\n0.231436 0.783987 0.855190 F\n0.216013 0.447449 0.855190 F\n0.111926 0.540614 0.618471 F\n0.890991 0.773159 0.392808 F\n0.571312 0.459386 0.881529 F\n0.540614 0.428688 0.381529 F\n0.459386 0.571312 0.618471 F\n0.428688 0.540614 0.118471 F\n0.552551 0.783987 0.355190 F\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Li",
"Sc",
"F"
],
"chemical_system": "F-Li-Sc",
"density": 2.7080623289026615,
"density_atomic": 0.09071810207157881,
"volume": 661.3894981252863,
"volume_molar": 6.638301091493716,
"formula_full": "Li18 Sc6 F36",
"formula_reduced": "Li3ScF6",
"formula_anonymous": "AB3C6",
"energy": -358.58432056,
"energy_per_atom": -5.976405342666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -341.95232056,
"band_gap": 6.6768,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0016895,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.284000Z",
"spacegroup": 165
},
{
"id": "mp-826017",
"created_at": "2022-09-04T14:39:29.085241Z",
"structure_string": "W3 O10\n1.0\n0.000000 3.889655 6.459007\n3.747810 0.000000 6.459007\n3.747810 3.889655 0.000000\nW O\n3 10\ndirect\n0.517180 0.982820 0.517180 W\n0.017180 0.482820 0.017180 W\n0.951868 0.048132 0.951868 W\n0.721551 0.706933 0.293067 O\n0.293067 0.278449 0.721551 O\n0.711647 0.075425 0.282489 O\n0.282489 0.930438 0.711647 O\n0.069562 0.717511 0.924575 O\n0.924575 0.288353 0.069562 O\n0.756173 0.743827 0.756173 O\n0.256173 0.243827 0.256173 O\n0.240936 0.759064 0.240936 O\n0.727600 0.272400 0.727600 O\n",
"nsites": 13,
"nelements": 2,
"elements": [
"W",
"O"
],
"chemical_system": "O-W",
"density": 6.274052497080405,
"density_atomic": 0.06903335067466866,
"volume": 188.31477645152557,
"volume_molar": 8.723523776761695,
"formula_full": "W3 O10",
"formula_reduced": "W3O10",
"formula_anonymous": "A3B10",
"energy": -112.2619326,
"energy_per_atom": -8.635533276923077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.0779326,
"band_gap": 0.1666,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9997367,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.707000Z",
"spacegroup": 42
},
{
"id": "mp-24197",
"created_at": "2022-09-04T14:39:29.104022Z",
"structure_string": "Rb4 Cu2 H24 S4 O28\n1.0\n12.506974 0.000000 0.000000\n0.000000 6.276317 0.000000\n0.000000 2.359334 9.011894\nRb Cu H S O\n4 2 24 4 28\ndirect\n0.350489 0.652943 0.119125 Rb\n0.850489 0.347057 0.380875 Rb\n0.649511 0.347057 0.880875 Rb\n0.149511 0.652943 0.619125 Rb\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.640443 0.692130 0.532670 H\n0.140443 0.307870 0.967330 H\n0.359557 0.307870 0.467330 H\n0.859557 0.692130 0.032670 H\n0.562282 0.676325 0.399694 H\n0.062282 0.323675 0.100306 H\n0.396086 0.078251 0.205144 H\n0.896086 0.921749 0.294856 H\n0.603914 0.921749 0.794856 H\n0.103914 0.078251 0.705144 H\n0.376563 0.917992 0.730822 H\n0.876563 0.082008 0.769178 H\n0.623437 0.082008 0.269178 H\n0.123437 0.917992 0.230822 H\n0.409312 0.684460 0.698200 H\n0.693037 0.991823 0.672401 H\n0.909312 0.315540 0.801800 H\n0.590688 0.315540 0.301800 H\n0.090688 0.684460 0.198200 H\n0.806963 0.991823 0.172401 H\n0.306963 0.008177 0.327599 H\n0.937718 0.676325 0.899694 H\n0.437718 0.323675 0.600306 H\n0.193037 0.008177 0.827599 H\n0.859358 0.727357 0.611631 S\n0.359358 0.272643 0.888369 S\n0.140642 0.272643 0.388369 S\n0.640642 0.727357 0.111631 S\n0.610698 0.159121 0.348917 O\n0.889302 0.159121 0.848917 O\n0.119414 0.973085 0.801820 O\n0.619414 0.026915 0.698180 O\n0.880586 0.026915 0.198180 O\n0.380586 0.973085 0.301820 O\n0.110698 0.840879 0.151083 O\n0.329972 0.053893 0.862119 O\n0.829972 0.946107 0.637881 O\n0.670028 0.946107 0.137881 O\n0.935513 0.714149 0.997919 O\n0.435513 0.285851 0.502081 O\n0.064487 0.285851 0.002081 O\n0.564487 0.714149 0.497919 O\n0.170028 0.053893 0.362119 O\n0.425026 0.400952 0.759757 O\n0.925026 0.599048 0.740243 O\n0.074974 0.400952 0.259757 O\n0.423770 0.242474 0.025845 O\n0.923770 0.757526 0.474155 O\n0.576230 0.757526 0.974155 O\n0.076230 0.242474 0.525845 O\n0.574974 0.599048 0.240243 O\n0.760292 0.598997 0.601249 O\n0.739708 0.598997 0.101249 O\n0.239708 0.401003 0.398751 O\n0.389302 0.840879 0.651083 O\n0.260292 0.401003 0.898751 O\n",
"nsites": 62,
"nelements": 5,
"elements": [
"Rb",
"Cu",
"H",
"S",
"O"
],
"chemical_system": "Cu-H-O-Rb-S",
"density": 2.5102377148082753,
"density_atomic": 0.0876432547200562,
"volume": 707.4132538554844,
"volume_molar": 6.871197080979581,
"formula_full": "Rb4 Cu2 H24 S4 O28",
"formula_reduced": "Rb2CuH12(SO7)2",
"formula_anonymous": "AB2C2D12E14",
"energy": -345.33771789,
"energy_per_atom": -5.569963191774194,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -326.10171789,
"band_gap": 0.3077,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.0033421,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:38.983000Z",
"spacegroup": 14
},
{
"id": "mp-24053",
"created_at": "2022-09-04T14:39:29.201715Z",
"structure_string": "Ag8 H16 Cl8 O40\n1.0\n8.054777 0.000000 0.000000\n0.000000 8.137476 0.000000\n0.000000 0.000000 13.756879\nAg H Cl O\n8 16 8 40\ndirect\n0.885945 0.237000 0.160793 Ag\n0.385945 0.763000 0.339207 Ag\n0.614055 0.737000 0.839207 Ag\n0.114055 0.263000 0.660793 Ag\n0.114055 0.763000 0.839207 Ag\n0.614055 0.237000 0.660793 Ag\n0.385945 0.263000 0.160793 Ag\n0.885945 0.737000 0.339207 Ag\n0.654489 0.404975 0.036674 H\n0.154489 0.595025 0.463326 H\n0.845511 0.904975 0.963326 H\n0.345511 0.095025 0.536674 H\n0.345511 0.595025 0.963326 H\n0.845511 0.404975 0.536674 H\n0.154489 0.095025 0.036674 H\n0.654489 0.904975 0.463326 H\n0.650514 0.508256 0.133110 H\n0.150514 0.491744 0.366890 H\n0.849486 0.008256 0.866890 H\n0.349486 0.991744 0.633110 H\n0.349486 0.491744 0.866890 H\n0.849486 0.508256 0.633110 H\n0.150514 0.991744 0.133110 H\n0.650514 0.008256 0.366890 H\n0.618254 0.364739 0.376152 Cl\n0.118254 0.635261 0.123848 Cl\n0.881746 0.864739 0.623848 Cl\n0.381746 0.135261 0.876152 Cl\n0.381746 0.635261 0.623848 Cl\n0.881746 0.364739 0.876152 Cl\n0.118254 0.135261 0.376152 Cl\n0.618254 0.864739 0.123848 Cl\n0.643189 0.394867 0.107744 O\n0.143189 0.605133 0.392256 O\n0.856811 0.894867 0.892256 O\n0.356811 0.105133 0.607744 O\n0.356811 0.605133 0.892256 O\n0.856811 0.394867 0.607744 O\n0.143189 0.105133 0.107744 O\n0.643189 0.894867 0.392256 O\n0.509407 0.465926 0.315293 O\n0.009407 0.534074 0.184707 O\n0.990593 0.965926 0.684707 O\n0.490593 0.034074 0.815293 O\n0.490593 0.534074 0.684707 O\n0.990593 0.465926 0.815293 O\n0.009407 0.034074 0.315293 O\n0.509407 0.965926 0.184707 O\n0.673901 0.222659 0.317736 O\n0.173901 0.777341 0.182264 O\n0.826099 0.722659 0.682264 O\n0.326099 0.277341 0.817736 O\n0.326099 0.777341 0.682264 O\n0.826099 0.222659 0.817736 O\n0.173901 0.277341 0.317736 O\n0.673901 0.722659 0.182264 O\n0.764240 0.462166 0.405289 O\n0.264240 0.537834 0.094711 O\n0.735760 0.962166 0.594711 O\n0.235760 0.037834 0.905289 O\n0.235760 0.537834 0.594711 O\n0.735760 0.462166 0.905289 O\n0.264240 0.037834 0.405289 O\n0.764240 0.962166 0.094711 O\n0.531846 0.306986 0.462066 O\n0.031846 0.693014 0.037934 O\n0.968154 0.806986 0.537934 O\n0.468154 0.193014 0.962066 O\n0.468154 0.693014 0.537934 O\n0.968154 0.306986 0.962066 O\n0.031846 0.193014 0.462066 O\n0.531846 0.806986 0.037934 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Ag",
"H",
"Cl",
"O"
],
"chemical_system": "Ag-Cl-H-O",
"density": 3.3197303226416515,
"density_atomic": 0.07984897342464711,
"volume": 901.7022625587775,
"volume_molar": 7.541913817693663,
"formula_full": "Ag8 H16 Cl8 O40",
"formula_reduced": "AgH2ClO5",
"formula_anonymous": "ABC2D5",
"energy": -340.22305412000003,
"energy_per_atom": -4.725320196111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -312.74305412,
"band_gap": 2.8242,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0020378,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:38.793000Z",
"spacegroup": 61
},
{
"id": "mp-683897",
"created_at": "2022-09-04T14:39:29.235482Z",
"structure_string": "Pr6 Sn26 Rh8\n1.0\n9.845528 0.000000 0.000000\n0.000000 9.845528 0.000000\n0.000000 0.000000 9.845528\nPr Sn Rh\n6 26 8\ndirect\n0.000000 0.500000 0.750000 Pr\n0.250000 0.000000 0.500000 Pr\n0.000000 0.500000 0.250000 Pr\n0.750000 0.000000 0.500000 Pr\n0.500000 0.250000 0.000000 Pr\n0.500000 0.750000 0.000000 Pr\n0.346598 0.500000 0.807162 Sn\n0.000000 0.846598 0.692838 Sn\n0.307162 0.000000 0.153402 Sn\n0.153402 0.307162 0.000000 Sn\n0.692838 0.000000 0.846598 Sn\n0.000000 0.000000 0.000000 Sn\n0.653402 0.500000 0.807162 Sn\n0.192838 0.653402 0.500000 Sn\n0.807162 0.653402 0.500000 Sn\n0.000000 0.846598 0.307162 Sn\n0.500000 0.807162 0.346598 Sn\n0.346598 0.500000 0.192838 Sn\n0.846598 0.692838 0.000000 Sn\n0.307162 0.000000 0.846598 Sn\n0.500000 0.192838 0.653402 Sn\n0.500000 0.192838 0.346598 Sn\n0.846598 0.307162 0.000000 Sn\n0.653402 0.500000 0.192838 Sn\n0.807162 0.346598 0.500000 Sn\n0.500000 0.500000 0.500000 Sn\n0.192838 0.346598 0.500000 Sn\n0.000000 0.153402 0.307162 Sn\n0.000000 0.153402 0.692838 Sn\n0.500000 0.807162 0.653402 Sn\n0.692838 0.000000 0.153402 Sn\n0.153402 0.692838 0.000000 Sn\n0.750000 0.750000 0.250000 Rh\n0.250000 0.750000 0.250000 Rh\n0.750000 0.250000 0.250000 Rh\n0.250000 0.250000 0.750000 Rh\n0.750000 0.250000 0.750000 Rh\n0.750000 0.750000 0.750000 Rh\n0.250000 0.250000 0.250000 Rh\n0.250000 0.750000 0.750000 Rh\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Pr",
"Sn",
"Rh"
],
"chemical_system": "Pr-Rh-Sn",
"density": 8.27363341951867,
"density_atomic": 0.041912441133517185,
"volume": 954.3705620146326,
"volume_molar": 14.368384654131068,
"formula_full": "Pr6 Sn26 Rh8",
"formula_reduced": "Pr3Sn13Rh4",
"formula_anonymous": "A3B4C13",
"energy": -214.7987653,
"energy_per_atom": -5.3699691325000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -214.7987653,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001661,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:40.393000Z",
"spacegroup": 223
},
{
"id": "mp-1190565",
"created_at": "2022-09-04T14:39:34.628459Z",
"structure_string": "Gd1 H9 C5 N2 O8\n1.0\n3.691592 5.719618 0.000000\n-3.691592 5.719618 0.000000\n0.000000 2.039056 6.403040\nGd H C N O\n1 9 5 2 8\ndirect\n0.050070 0.949930 0.000000 Gd\n0.970230 0.029770 0.500000 H\n0.588435 0.789737 0.119861 H\n0.210263 0.411565 0.880139 H\n0.855240 0.584571 0.417340 H\n0.415429 0.144760 0.582660 H\n0.576080 0.683827 0.533298 H\n0.316173 0.423920 0.466702 H\n0.613723 0.420653 0.816852 H\n0.579347 0.386277 0.183148 H\n0.119431 0.880569 0.500000 C\n0.579823 0.894816 0.963551 C\n0.105184 0.420177 0.036449 C\n0.764436 0.415956 0.704105 C\n0.584044 0.235564 0.295895 C\n0.731937 0.574356 0.539677 N\n0.425644 0.268063 0.460323 N\n0.204737 0.805527 0.665021 O\n0.194473 0.795263 0.334979 O\n0.946242 0.271091 0.735846 O\n0.728909 0.053758 0.264154 O\n0.412733 0.938033 0.882994 O\n0.061967 0.587267 0.117006 O\n0.733085 0.962285 0.877852 O\n0.037715 0.266915 0.122148 O\n",
"nsites": 25,
"nelements": 5,
"elements": [
"Gd",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Gd-H-N-O",
"density": 2.3482881074239903,
"density_atomic": 0.09245769831755024,
"volume": 270.39392559975204,
"volume_molar": 6.513401122442696,
"formula_full": "Gd1 H9 C5 N2 O8",
"formula_reduced": "GdH9C5(NO4)2",
"formula_anonymous": "AB2C5D8E9",
"energy": -178.20875755,
"energy_per_atom": -7.128350302,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -171.99075755,
"band_gap": 3.0353,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.9999902,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.733000Z",
"spacegroup": 5
}
]
}