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=51",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_theoretical&page=49",
"results": [
{
"id": "mp-1762",
"created_at": "2022-09-04T14:43:15.590724Z",
"structure_string": "Er2 Rh4\n1.0\n0.000000 3.764748 3.764748\n3.764748 0.000000 3.764748\n3.764748 3.764748 0.000000\nEr Rh\n2 4\ndirect\n0.000000 0.000000 0.000000 Er\n0.250000 0.250000 0.250000 Er\n0.625000 0.625000 0.625000 Rh\n0.125000 0.625000 0.625000 Rh\n0.625000 0.125000 0.625000 Rh\n0.625000 0.625000 0.125000 Rh\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Er",
"Rh"
],
"chemical_system": "Er-Rh",
"density": 11.609985861724452,
"density_atomic": 0.05622293599464687,
"volume": 106.71801274432335,
"volume_molar": 10.711181572896484,
"formula_full": "Er2 Rh4",
"formula_reduced": "ErRh2",
"formula_anonymous": "AB2",
"energy": -43.14577323,
"energy_per_atom": -7.190962205000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -43.14577323,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008057,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:02.253000Z",
"spacegroup": 227
},
{
"id": "mp-863762",
"created_at": "2022-09-04T14:43:15.573272Z",
"structure_string": "Al8 Tl8 Se16\n1.0\n5.479593 5.476671 0.000000\n-5.479593 5.476671 0.000000\n0.000000 2.757875 15.612331\nAl Tl Se\n8 8 16\ndirect\n0.420235 0.290427 0.839801 Al\n0.709573 0.579765 0.660199 Al\n0.579765 0.709573 0.160199 Al\n0.290427 0.420235 0.339801 Al\n0.709548 0.088419 0.661380 Al\n0.911581 0.290452 0.838620 Al\n0.290452 0.911581 0.338620 Al\n0.088419 0.709548 0.161380 Al\n0.654957 0.779368 0.880333 Tl\n0.220632 0.345043 0.619667 Tl\n0.345043 0.220632 0.119667 Tl\n0.779368 0.654957 0.380333 Tl\n0.225121 0.849920 0.611030 Tl\n0.150080 0.774879 0.888970 Tl\n0.774879 0.150080 0.388970 Tl\n0.849920 0.225121 0.111030 Tl\n0.643304 0.268914 0.933914 Se\n0.731086 0.356696 0.566086 Se\n0.356696 0.731086 0.066086 Se\n0.268914 0.643304 0.433914 Se\n0.431789 0.054997 0.751501 Se\n0.945003 0.568211 0.748499 Se\n0.568211 0.945003 0.248499 Se\n0.054997 0.431789 0.251501 Se\n0.431707 0.568293 0.750000 Se\n0.568293 0.431707 0.250000 Se\n0.944560 0.055440 0.750000 Se\n0.055440 0.944560 0.250000 Se\n0.730793 0.857530 0.570744 Se\n0.142470 0.269207 0.929256 Se\n0.269207 0.142470 0.429256 Se\n0.857530 0.730793 0.070744 Se\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Al",
"Tl",
"Se"
],
"chemical_system": "Al-Se-Tl",
"density": 5.518790063018551,
"density_atomic": 0.034149730275030835,
"volume": 937.0498607831569,
"volume_molar": 17.634519252420546,
"formula_full": "Al8 Tl8 Se16",
"formula_reduced": "AlTlSe2",
"formula_anonymous": "ABC2",
"energy": -136.51891634999998,
"energy_per_atom": -4.2662161359374995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -128.96691635,
"band_gap": 1.7889999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011551,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:09.041000Z",
"spacegroup": 15
},
{
"id": "mp-27411",
"created_at": "2022-09-04T14:43:13.668910Z",
"structure_string": "Tl4 P20\n1.0\n6.521197 0.000000 0.000000\n0.000000 7.263565 0.000000\n0.000000 0.000000 12.395946\nTl P\n4 20\ndirect\n0.500000 0.031439 0.339857 Tl\n0.500000 0.968561 0.839857 Tl\n0.000000 0.775203 0.501132 Tl\n0.000000 0.224797 0.001132 Tl\n0.500000 0.357414 0.041940 P\n0.500000 0.642586 0.541940 P\n0.500000 0.390138 0.214788 P\n0.500000 0.609862 0.714788 P\n0.249269 0.228537 0.610408 P\n0.750731 0.771463 0.110408 P\n0.750731 0.228537 0.610408 P\n0.249269 0.771463 0.110408 P\n0.254092 0.411283 0.759571 P\n0.745908 0.588717 0.259571 P\n0.745908 0.411283 0.759571 P\n0.254092 0.588717 0.259571 P\n0.000000 0.612687 0.730390 P\n0.000000 0.387313 0.230390 P\n0.000000 0.812336 0.862446 P\n0.000000 0.187664 0.362446 P\n0.000000 0.642994 0.009851 P\n0.000000 0.357006 0.509851 P\n0.500000 0.347643 0.511338 P\n0.500000 0.652357 0.011338 P\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Tl",
"P"
],
"chemical_system": "P-Tl",
"density": 4.063980293056598,
"density_atomic": 0.04087468498783853,
"volume": 587.1604883839652,
"volume_molar": 14.733179623994097,
"formula_full": "Tl4 P20",
"formula_reduced": "TlP5",
"formula_anonymous": "AB5",
"energy": -118.32792238,
"energy_per_atom": -4.9303300991666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -118.32792238,
"band_gap": 1.1848999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012469,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:08.695000Z",
"spacegroup": 26
},
{
"id": "mp-2301",
"created_at": "2022-09-04T14:43:13.717472Z",
"structure_string": "Ni4 P12\n1.0\n-3.912056 3.912056 3.912056\n3.912056 -3.912056 3.912056\n3.912056 3.912056 -3.912056\nNi P\n4 12\ndirect\n0.000000 0.000000 0.500000 Ni\n0.000000 0.500000 0.000000 Ni\n0.500000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.856981 0.643925 0.500906 P\n0.856981 0.356075 0.213056 P\n0.143019 0.643925 0.786944 P\n0.356075 0.499094 0.143019 P\n0.143019 0.356075 0.499094 P\n0.643925 0.786944 0.143019 P\n0.213056 0.856981 0.356075 P\n0.643925 0.500906 0.856981 P\n0.786944 0.143019 0.643925 P\n0.356075 0.213056 0.856981 P\n0.500906 0.856981 0.643925 P\n0.499094 0.143019 0.356075 P\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Ni",
"P"
],
"chemical_system": "Ni-P",
"density": 4.20508887788062,
"density_atomic": 0.06681051237914735,
"volume": 239.48327037518513,
"volume_molar": 9.013762274153143,
"formula_full": "Ni4 P12",
"formula_reduced": "NiP3",
"formula_anonymous": "AB3",
"energy": -92.92277809,
"energy_per_atom": -5.807673630625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.92277809,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0099817,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:08.213000Z",
"spacegroup": 204
},
{
"id": "mp-554791",
"created_at": "2022-09-04T14:43:14.497551Z",
"structure_string": "Ru8 O32\n1.0\n9.088628 0.000000 0.000000\n0.000000 9.088628 0.000000\n0.000000 0.000000 9.088628\nRu O\n8 32\ndirect\n0.750000 0.500000 0.000000 Ru\n0.500000 0.500000 0.500000 Ru\n0.500000 0.000000 0.250000 Ru\n0.000000 0.250000 0.500000 Ru\n0.000000 0.000000 0.000000 Ru\n0.250000 0.500000 0.000000 Ru\n0.500000 0.000000 0.750000 Ru\n0.000000 0.750000 0.500000 Ru\n0.610515 0.892646 0.641247 O\n0.107354 0.358753 0.610515 O\n0.392646 0.889485 0.858753 O\n0.608899 0.391101 0.608899 O\n0.891101 0.108899 0.108899 O\n0.610515 0.107354 0.358753 O\n0.607354 0.110515 0.858753 O\n0.110515 0.858753 0.607354 O\n0.108899 0.108899 0.891101 O\n0.141247 0.607354 0.889485 O\n0.892646 0.358753 0.389485 O\n0.141247 0.392646 0.110515 O\n0.108899 0.891101 0.108899 O\n0.358753 0.610515 0.107354 O\n0.389485 0.892646 0.358753 O\n0.107354 0.641247 0.389485 O\n0.391101 0.608899 0.608899 O\n0.889485 0.858753 0.392646 O\n0.641247 0.610515 0.892646 O\n0.358753 0.389485 0.892646 O\n0.858753 0.392646 0.889485 O\n0.607354 0.889485 0.141247 O\n0.391101 0.391101 0.391101 O\n0.608899 0.608899 0.391101 O\n0.641247 0.389485 0.107354 O\n0.889485 0.141247 0.607354 O\n0.110515 0.141247 0.392646 O\n0.389485 0.107354 0.641247 O\n0.858753 0.607354 0.110515 O\n0.892646 0.641247 0.610515 O\n0.392646 0.110515 0.141247 O\n0.891101 0.891101 0.891101 O\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Ru",
"O"
],
"chemical_system": "O-Ru",
"density": 2.920827691487435,
"density_atomic": 0.053280097063026874,
"volume": 750.749383070429,
"volume_molar": 11.302796150833212,
"formula_full": "Ru8 O32",
"formula_reduced": "RuO4",
"formula_anonymous": "AB4",
"energy": -279.80891975,
"energy_per_atom": -6.99522299375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -257.82491975,
"band_gap": 2.2052,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0015304,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:05.910000Z",
"spacegroup": 218
},
{
"id": "mp-865778",
"created_at": "2022-09-04T14:43:13.269207Z",
"structure_string": "Lu10 Rh6\n1.0\n4.055058 -7.023566 0.000000\n4.055058 7.023566 0.000000\n0.000000 0.000000 6.158231\nLu Rh\n10 6\ndirect\n0.666667 0.333333 0.500000 Lu\n0.333333 0.666667 0.500000 Lu\n0.333333 0.666667 0.000000 Lu\n0.666667 0.333333 0.000000 Lu\n0.750084 0.750084 0.250000 Lu\n0.249916 0.000000 0.250000 Lu\n0.000000 0.249916 0.250000 Lu\n0.249916 0.249916 0.750000 Lu\n0.750084 0.000000 0.750000 Lu\n0.000000 0.750084 0.750000 Lu\n0.399844 0.399844 0.250000 Rh\n0.600156 0.000000 0.250000 Rh\n0.000000 0.600156 0.250000 Rh\n0.600156 0.600156 0.750000 Rh\n0.399844 0.000000 0.750000 Rh\n0.000000 0.399844 0.750000 Rh\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Lu",
"Rh"
],
"chemical_system": "Lu-Rh",
"density": 11.205353033415852,
"density_atomic": 0.04561201654920329,
"volume": 350.78475389791714,
"volume_molar": 13.2029697777201,
"formula_full": "Lu10 Rh6",
"formula_reduced": "Lu5Rh3",
"formula_anonymous": "A3B5",
"energy": -102.40174588,
"energy_per_atom": -6.4001091175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -102.40174588,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013685,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:10.982000Z",
"spacegroup": 193
},
{
"id": "mp-1204851",
"created_at": "2022-09-04T14:43:14.140696Z",
"structure_string": "K8 H4 S8 N4 O28\n1.0\n10.239522 0.000000 0.000000\n0.000000 7.599972 0.000000\n0.000000 3.673757 10.515230\nK H S N O\n8 4 8 4 28\ndirect\n0.406284 0.346698 0.188335 K\n0.906284 0.653302 0.311665 K\n0.593716 0.653302 0.811665 K\n0.093716 0.346698 0.688335 K\n0.247311 0.954773 0.015566 K\n0.747311 0.045227 0.484434 K\n0.752689 0.045227 0.984434 K\n0.252689 0.954773 0.515566 K\n0.551855 0.640118 0.419812 H\n0.051855 0.359882 0.080188 H\n0.448145 0.359882 0.580188 H\n0.948145 0.640118 0.919812 H\n0.253559 0.555625 0.375239 S\n0.753559 0.444375 0.124761 S\n0.746441 0.444375 0.624761 S\n0.246441 0.555625 0.875239 S\n0.542658 0.912195 0.265069 S\n0.042658 0.087805 0.234931 S\n0.457342 0.087805 0.734931 S\n0.957342 0.912195 0.765069 S\n0.488842 0.686408 0.343106 N\n0.988842 0.313592 0.156894 N\n0.511158 0.313592 0.656894 N\n0.011158 0.686408 0.843106 N\n0.363906 0.700320 0.402626 O\n0.863906 0.299680 0.097374 O\n0.636094 0.299680 0.597374 O\n0.136094 0.700320 0.902626 O\n0.307369 0.367665 0.433243 O\n0.807369 0.632335 0.066757 O\n0.692631 0.632335 0.566757 O\n0.192631 0.367665 0.933243 O\n0.237200 0.609997 0.238131 O\n0.737200 0.390003 0.261869 O\n0.762800 0.390003 0.761869 O\n0.262800 0.609997 0.738131 O\n0.143869 0.599178 0.444766 O\n0.643869 0.400822 0.055234 O\n0.856131 0.400822 0.555234 O\n0.356131 0.599178 0.944766 O\n0.518295 0.019896 0.350871 O\n0.018295 0.980104 0.149129 O\n0.481705 0.980104 0.649129 O\n0.981705 0.019896 0.850871 O\n0.469518 0.980616 0.146403 O\n0.969518 0.019384 0.353597 O\n0.530482 0.019384 0.853597 O\n0.030482 0.980616 0.646403 O\n0.681156 0.877361 0.248907 O\n0.181156 0.122639 0.251093 O\n0.318844 0.122639 0.751093 O\n0.818844 0.877361 0.748907 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
"K",
"H",
"S",
"N",
"O"
],
"chemical_system": "H-K-N-O-S",
"density": 2.186224312003774,
"density_atomic": 0.06354668376723042,
"volume": 818.2960450064463,
"volume_molar": 9.476719166115606,
"formula_full": "K8 H4 S8 N4 O28",
"formula_reduced": "K2HS2NO7",
"formula_anonymous": "ABC2D2E7",
"energy": -317.16335939,
"energy_per_atom": -6.099295372884615,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -296.48335939,
"band_gap": 5.2869,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0020185,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:08.203000Z",
"spacegroup": 14
},
{
"id": "mp-1095668",
"created_at": "2022-09-04T14:43:14.758087Z",
"structure_string": "Ta4 Fe4 As4\n1.0\n3.766150 0.000000 0.000000\n0.000000 6.304133 0.000000\n0.000000 0.000000 7.111294\nTa Fe As\n4 4 4\ndirect\n0.250000 0.021855 0.320242 Ta\n0.250000 0.521855 0.179758 Ta\n0.750000 0.978145 0.679758 Ta\n0.750000 0.478145 0.820242 Ta\n0.250000 0.141365 0.937905 Fe\n0.250000 0.641365 0.562095 Fe\n0.750000 0.858635 0.062095 Fe\n0.750000 0.358635 0.437905 Fe\n0.250000 0.272357 0.620157 As\n0.250000 0.772357 0.879843 As\n0.750000 0.727643 0.379843 As\n0.750000 0.227643 0.120157 As\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ta",
"Fe",
"As"
],
"chemical_system": "As-Fe-Ta",
"density": 12.262935711821136,
"density_atomic": 0.07107381570429935,
"volume": 168.83855019020885,
"volume_molar": 8.473079291331352,
"formula_full": "Ta4 Fe4 As4",
"formula_reduced": "TaFeAs",
"formula_anonymous": "ABC",
"energy": -104.62377935,
"energy_per_atom": -8.718648279166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -104.62377935,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.2e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:13.802000Z",
"spacegroup": 62
},
{
"id": "mp-554901",
"created_at": "2022-09-04T14:43:15.686504Z",
"structure_string": "Ga8 Mo4 Se8 O40\n1.0\n6.145449 0.000000 0.000000\n0.000000 8.947474 0.000000\n0.000000 0.000000 15.317765\nGa Mo Se O\n8 4 8 40\ndirect\n0.006519 0.005847 0.647819 Ga\n0.993481 0.994153 0.352181 Ga\n0.506519 0.494153 0.147819 Ga\n0.493481 0.505847 0.852181 Ga\n0.993481 0.494153 0.147819 Ga\n0.006519 0.505847 0.852181 Ga\n0.493481 0.005847 0.647819 Ga\n0.506519 0.994153 0.352181 Ga\n0.250000 0.837026 0.837243 Mo\n0.750000 0.162974 0.162757 Mo\n0.750000 0.662974 0.337243 Mo\n0.250000 0.337026 0.662757 Mo\n0.250000 0.773812 0.508794 Se\n0.250000 0.806341 0.193826 Se\n0.750000 0.226188 0.491206 Se\n0.750000 0.193659 0.806174 Se\n0.750000 0.693659 0.693826 Se\n0.750000 0.726188 0.008794 Se\n0.250000 0.306341 0.306174 Se\n0.250000 0.273812 0.991206 Se\n0.971386 0.161678 0.434285 O\n0.028583 0.334195 0.238335 O\n0.027978 0.420453 0.613232 O\n0.471417 0.834195 0.261665 O\n0.027978 0.920453 0.886768 O\n0.250000 0.905237 0.419860 O\n0.471386 0.838322 0.565715 O\n0.750000 0.594763 0.919860 O\n0.750000 0.094763 0.580140 O\n0.750000 0.865863 0.389773 O\n0.750000 0.394988 0.798597 O\n0.527978 0.579547 0.386768 O\n0.250000 0.134137 0.610227 O\n0.528614 0.661678 0.065715 O\n0.750000 0.084757 0.278947 O\n0.528583 0.165805 0.738335 O\n0.028614 0.838322 0.565715 O\n0.750000 0.365863 0.110227 O\n0.472022 0.420453 0.613232 O\n0.528614 0.161678 0.434285 O\n0.250000 0.605012 0.201403 O\n0.971417 0.665805 0.761665 O\n0.750000 0.584757 0.221053 O\n0.250000 0.634137 0.889773 O\n0.972022 0.579547 0.386768 O\n0.471386 0.338322 0.934285 O\n0.472022 0.920453 0.886768 O\n0.971417 0.165805 0.738335 O\n0.250000 0.915243 0.721053 O\n0.250000 0.415243 0.778947 O\n0.528583 0.665805 0.761665 O\n0.972022 0.079547 0.113232 O\n0.250000 0.405237 0.080140 O\n0.250000 0.105012 0.298597 O\n0.028583 0.834195 0.261665 O\n0.971386 0.661678 0.065715 O\n0.750000 0.894988 0.701403 O\n0.527978 0.079547 0.113232 O\n0.471417 0.334195 0.238335 O\n0.028614 0.338322 0.934285 O\n",
"nsites": 60,
"nelements": 4,
"elements": [
"Ga",
"Mo",
"Se",
"O"
],
"chemical_system": "Ga-Mo-O-Se",
"density": 4.36335243037301,
"density_atomic": 0.0712363704959562,
"volume": 842.2663813761533,
"volume_molar": 8.453744510105063,
"formula_full": "Ga8 Mo4 Se8 O40",
"formula_reduced": "Ga2Mo(SeO5)2",
"formula_anonymous": "AB2C2D10",
"energy": -398.81050739,
"energy_per_atom": -6.646841789833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -358.52250739,
"band_gap": 3.6065,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0020783,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:03.161000Z",
"spacegroup": 62
},
{
"id": "mp-1194188",
"created_at": "2022-09-04T14:43:15.696181Z",
"structure_string": "Nb16 Fe8 N4\n1.0\n0.000000 5.860012 5.860012\n5.860012 0.000000 5.860012\n5.860012 5.860012 0.000000\nNb Fe N\n16 8 4\ndirect\n0.125000 0.625000 0.625000 Nb\n0.625000 0.125000 0.625000 Nb\n0.625000 0.625000 0.125000 Nb\n0.625000 0.625000 0.625000 Nb\n0.814780 0.814780 0.185220 Nb\n0.185220 0.185220 0.814780 Nb\n0.814780 0.185220 0.814780 Nb\n0.185220 0.814780 0.185220 Nb\n0.185220 0.814780 0.814780 Nb\n0.814780 0.185220 0.185220 Nb\n0.435220 0.435220 0.064780 Nb\n0.064780 0.064780 0.435220 Nb\n0.435220 0.064780 0.435220 Nb\n0.064780 0.435220 0.064780 Nb\n0.064780 0.435220 0.435220 Nb\n0.435220 0.064780 0.064780 Nb\n0.742671 0.419110 0.419110 Fe\n0.419110 0.742671 0.419110 Fe\n0.419110 0.419110 0.742671 Fe\n0.419110 0.419110 0.419110 Fe\n0.507329 0.830890 0.830890 Fe\n0.830890 0.507329 0.830890 Fe\n0.830890 0.830890 0.507329 Fe\n0.830890 0.830890 0.830890 Fe\n0.625000 0.125000 0.125000 N\n0.125000 0.625000 0.125000 N\n0.125000 0.125000 0.625000 N\n0.125000 0.125000 0.125000 N\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Nb",
"Fe",
"N"
],
"chemical_system": "Fe-N-Nb",
"density": 8.207699367770518,
"density_atomic": 0.06957168462710314,
"volume": 402.4625844562631,
"volume_molar": 8.656022622246445,
"formula_full": "Nb16 Fe8 N4",
"formula_reduced": "Nb4Fe2N",
"formula_anonymous": "AB2C4",
"energy": -276.15803149000004,
"energy_per_atom": -9.862786838928573,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -274.71403149,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0009034,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:11.930000Z",
"spacegroup": 227
},
{
"id": "mp-1077329",
"created_at": "2022-09-04T14:43:13.279469Z",
"structure_string": "Gd2 P2 Pd2\n1.0\n2.102544 -3.641714 0.000000\n2.102544 3.641714 0.000000\n0.000000 0.000000 7.586355\nGd P Pd\n2 2 2\ndirect\n0.000000 0.000000 0.500000 Gd\n0.000000 0.000000 0.000000 Gd\n0.333333 0.666667 0.750000 P\n0.666667 0.333333 0.250000 P\n0.333333 0.666667 0.250000 Pd\n0.666667 0.333333 0.750000 Pd\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Gd",
"P",
"Pd"
],
"chemical_system": "Gd-P-Pd",
"density": 8.422911899730888,
"density_atomic": 0.05164605631812514,
"volume": 116.17537577393504,
"volume_molar": 11.660407762608846,
"formula_full": "Gd2 P2 Pd2",
"formula_reduced": "GdPPd",
"formula_anonymous": "ABC",
"energy": -56.88110189999999,
"energy_per_atom": -9.480183649999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -56.88110189999999,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0014425,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:00.804000Z",
"spacegroup": 194
},
{
"id": "mp-561248",
"created_at": "2022-09-04T14:43:23.524160Z",
"structure_string": "Sm8 Cu8 Te8 S8\n1.0\n7.567117 0.000000 0.000000\n0.000000 7.593951 0.000000\n0.000000 0.000000 12.702861\nSm Cu Te S\n8 8 8 8\ndirect\n0.522399 0.240523 0.068371 Sm\n0.022399 0.259477 0.931629 Sm\n0.477601 0.759477 0.931629 Sm\n0.477601 0.740523 0.431629 Sm\n0.977601 0.740523 0.068371 Sm\n0.522399 0.259477 0.568371 Sm\n0.022399 0.240523 0.431629 Sm\n0.977601 0.759477 0.568371 Sm\n0.169455 0.071182 0.209221 Cu\n0.669455 0.071182 0.290779 Cu\n0.169455 0.428818 0.709221 Cu\n0.330545 0.571182 0.209221 Cu\n0.830545 0.571182 0.290779 Cu\n0.330545 0.928818 0.709221 Cu\n0.669455 0.428818 0.790779 Cu\n0.830545 0.928818 0.790779 Cu\n0.890739 0.222021 0.692735 Te\n0.609261 0.777979 0.192735 Te\n0.609261 0.722021 0.692735 Te\n0.109261 0.777979 0.307265 Te\n0.109261 0.722021 0.807265 Te\n0.390739 0.222021 0.807265 Te\n0.890739 0.277979 0.192735 Te\n0.390739 0.277979 0.307265 Te\n0.759895 0.997982 0.961758 S\n0.259895 0.997982 0.538242 S\n0.740105 0.002018 0.461758 S\n0.759895 0.502018 0.461758 S\n0.240105 0.002018 0.038242 S\n0.740105 0.497982 0.961758 S\n0.259895 0.502018 0.038242 S\n0.240105 0.497982 0.538242 S\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Sm",
"Cu",
"Te",
"S"
],
"chemical_system": "Cu-S-Sm-Te",
"density": 6.798489859175519,
"density_atomic": 0.043837945559517255,
"volume": 729.9612149149351,
"volume_molar": 13.737278704869846,
"formula_full": "Sm8 Cu8 Te8 S8",
"formula_reduced": "SmCuTeS",
"formula_anonymous": "ABCD",
"energy": -174.41922234,
"energy_per_atom": -5.450600698125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -167.01922234,
"band_gap": 0.1311,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0041337,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:12.945000Z",
"spacegroup": 61
}
]
}