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=density_atomic&page=10238",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=density_atomic&page=10236",
"results": [
{
"id": "mp-1201090",
"created_at": "2022-09-04T14:41:15.570841Z",
"structure_string": "Si20 H168 C56 N8\n1.0\n0.000000 -0.000000 -13.428970\n0.000000 -13.491751 0.000000\n-15.748141 0.000000 0.000000\nSi H C N\n20 168 56 8\ndirect\n0.213979 0.140082 0.863223 Si\n0.713979 0.359918 0.636777 Si\n0.786021 0.359918 0.363223 Si\n0.286021 0.140082 0.136777 Si\n0.786021 0.859918 0.136777 Si\n0.286021 0.640082 0.363223 Si\n0.213979 0.640082 0.636777 Si\n0.713979 0.859918 0.863223 Si\n0.043071 0.271145 0.917691 Si\n0.543071 0.228855 0.582309 Si\n0.956929 0.228855 0.417691 Si\n0.456929 0.271145 0.082309 Si\n0.956929 0.728855 0.082309 Si\n0.456929 0.771145 0.417691 Si\n0.043071 0.771145 0.582309 Si\n0.543071 0.728855 0.917691 Si\n0.250000 0.301056 0.000000 Si\n0.750000 0.198944 0.500000 Si\n0.750000 0.698944 0.000000 Si\n0.250000 0.801056 0.500000 Si\n0.368298 0.440275 0.961706 H\n0.868298 0.059725 0.538294 H\n0.631702 0.059725 0.461706 H\n0.131702 0.440275 0.038294 H\n0.631702 0.559725 0.038294 H\n0.131702 0.940275 0.461706 H\n0.368298 0.940275 0.538294 H\n0.868298 0.559725 0.961706 H\n0.359666 0.354294 0.875884 H\n0.859666 0.145706 0.624116 H\n0.640334 0.145706 0.375884 H\n0.140334 0.354294 0.124116 H\n0.640334 0.645706 0.124116 H\n0.140334 0.854294 0.375884 H\n0.359666 0.854294 0.624116 H\n0.859666 0.645706 0.875884 H\n0.259423 0.435437 0.898322 H\n0.759423 0.064563 0.601678 H\n0.740577 0.064563 0.398322 H\n0.240577 0.435437 0.101678 H\n0.740577 0.564563 0.101678 H\n0.240577 0.935437 0.398322 H\n0.259423 0.935437 0.601678 H\n0.759423 0.564563 0.898322 H\n0.960861 0.107390 0.892712 H\n0.460861 0.392610 0.607288 H\n0.039139 0.392610 0.392712 H\n0.539139 0.107390 0.107288 H\n0.039139 0.892610 0.107288 H\n0.539139 0.607390 0.392712 H\n0.960861 0.607390 0.607288 H\n0.460861 0.892610 0.892712 H\n0.892952 0.207290 0.847790 H\n0.392952 0.292710 0.652210 H\n0.107048 0.292710 0.347790 H\n0.607048 0.207290 0.152210 H\n0.107048 0.792710 0.152210 H\n0.607048 0.707290 0.347790 H\n0.892952 0.707290 0.652210 H\n0.392952 0.792710 0.847790 H\n0.997789 0.159083 0.793721 H\n0.497789 0.340917 0.706279 H\n0.002211 0.340917 0.293721 H\n0.502211 0.159083 0.206279 H\n0.002211 0.840917 0.206279 H\n0.502211 0.659083 0.293721 H\n0.997789 0.659083 0.706279 H\n0.497789 0.840917 0.793721 H\n0.376763 0.095351 0.931813 H\n0.876763 0.404649 0.568187 H\n0.623237 0.404649 0.431813 H\n0.123237 0.095351 0.068187 H\n0.623237 0.904649 0.068187 H\n0.123237 0.595351 0.431813 H\n0.376763 0.595351 0.568187 H\n0.876763 0.904649 0.931813 H\n0.373306 0.070044 0.820885 H\n0.873306 0.429956 0.679115 H\n0.626694 0.429956 0.320885 H\n0.126694 0.070044 0.179115 H\n0.626694 0.929956 0.179115 H\n0.126694 0.570044 0.320885 H\n0.373306 0.570044 0.679115 H\n0.873306 0.929956 0.820885 H\n0.393892 0.192825 0.857105 H\n0.893892 0.307175 0.642895 H\n0.606108 0.307175 0.357105 H\n0.106108 0.192825 0.142895 H\n0.606108 0.807175 0.142895 H\n0.106108 0.692825 0.357105 H\n0.393892 0.692825 0.642895 H\n0.893892 0.807175 0.857105 H\n0.077855 0.450813 0.889141 H\n0.577855 0.049187 0.610859 H\n0.922145 0.049187 0.389141 H\n0.422145 0.450813 0.110859 H\n0.922145 0.549187 0.110859 H\n0.422145 0.950813 0.389141 H\n0.077855 0.950813 0.610859 H\n0.577855 0.549187 0.889141 H\n0.071061 0.382930 0.792420 H\n0.571061 0.117070 0.707580 H\n0.928939 0.117070 0.292420 H\n0.428939 0.382930 0.207580 H\n0.928939 0.617070 0.207580 H\n0.428939 0.882930 0.292420 H\n0.071061 0.882930 0.707580 H\n0.571061 0.617070 0.792420 H\n0.960389 0.414295 0.848250 H\n0.460389 0.085705 0.651750 H\n0.039611 0.085705 0.348250 H\n0.539611 0.414295 0.151750 H\n0.039611 0.585705 0.151750 H\n0.539611 0.914295 0.348250 H\n0.960389 0.914295 0.651750 H\n0.460389 0.585705 0.848250 H\n0.995925 0.348443 0.058325 H\n0.495925 0.151557 0.441675 H\n0.004075 0.151557 0.558325 H\n0.504075 0.348443 0.941675 H\n0.004075 0.651557 0.941675 H\n0.504075 0.848443 0.558325 H\n0.995925 0.848443 0.441675 H\n0.495925 0.651557 0.058325 H\n0.891977 0.313137 0.996172 H\n0.391977 0.186863 0.503828 H\n0.108023 0.186863 0.496172 H\n0.608023 0.313137 0.003828 H\n0.108023 0.686863 0.003828 H\n0.608023 0.813137 0.496172 H\n0.891977 0.813137 0.503828 H\n0.391977 0.686863 0.996172 H\n0.959450 0.221514 0.053082 H\n0.459450 0.278486 0.446918 H\n0.040550 0.278486 0.553082 H\n0.540550 0.221514 0.946918 H\n0.040550 0.778486 0.946918 H\n0.540550 0.721514 0.553082 H\n0.959450 0.721514 0.446918 H\n0.459450 0.778486 0.053082 H\n0.180687 0.987840 0.948521 H\n0.680687 0.512160 0.551479 H\n0.819313 0.512160 0.448521 H\n0.319313 0.987840 0.051479 H\n0.819313 0.012160 0.051479 H\n0.319313 0.487840 0.448521 H\n0.180687 0.487840 0.551479 H\n0.680687 0.012160 0.948521 H\n0.081696 0.005389 0.874807 H\n0.581696 0.494611 0.625193 H\n0.918304 0.494611 0.374807 H\n0.418304 0.005389 0.125193 H\n0.918304 0.994611 0.125193 H\n0.418304 0.505389 0.374807 H\n0.081696 0.505389 0.625193 H\n0.581696 0.994611 0.874807 H\n0.198832 0.960725 0.839485 H\n0.698832 0.539275 0.660515 H\n0.801168 0.539275 0.339485 H\n0.301168 0.960725 0.160515 H\n0.801168 0.039275 0.160515 H\n0.301168 0.460725 0.339485 H\n0.198832 0.460725 0.660515 H\n0.698832 0.039275 0.839485 H\n0.115470 0.162431 0.725521 H\n0.615470 0.337569 0.774479 H\n0.884530 0.337569 0.225521 H\n0.384530 0.162431 0.274479 H\n0.884530 0.837569 0.274479 H\n0.384530 0.662431 0.225521 H\n0.115470 0.662431 0.774479 H\n0.615470 0.837569 0.725521 H\n0.211765 0.251691 0.736295 H\n0.711765 0.248309 0.763705 H\n0.788235 0.248309 0.236295 H\n0.288235 0.251691 0.263705 H\n0.788235 0.748309 0.263705 H\n0.288235 0.751691 0.236295 H\n0.211765 0.751691 0.763705 H\n0.711765 0.748309 0.736295 H\n0.240318 0.127251 0.708275 H\n0.740318 0.372749 0.791725 H\n0.759682 0.372749 0.208275 H\n0.259682 0.127251 0.291725 H\n0.759682 0.872749 0.291725 H\n0.259682 0.627251 0.208275 H\n0.240318 0.627251 0.791725 H\n0.740318 0.872749 0.708275 H\n0.317888 0.389656 0.927463 C\n0.817888 0.110344 0.572537 C\n0.682112 0.110344 0.427463 C\n0.182112 0.389656 0.072537 C\n0.682112 0.610344 0.072537 C\n0.182112 0.889656 0.427463 C\n0.317888 0.889656 0.572537 C\n0.817888 0.610344 0.927463 C\n0.968246 0.176650 0.856643 C\n0.468246 0.323350 0.643357 C\n0.031754 0.323350 0.356643 C\n0.531754 0.176650 0.143357 C\n0.031754 0.823350 0.143357 C\n0.531754 0.676650 0.356643 C\n0.968246 0.676650 0.643357 C\n0.468246 0.823350 0.856643 C\n0.352716 0.124262 0.870159 C\n0.852716 0.375738 0.629841 C\n0.647284 0.375738 0.370159 C\n0.147284 0.124262 0.129841 C\n0.647284 0.875738 0.129841 C\n0.147284 0.624262 0.370159 C\n0.352716 0.624262 0.629841 C\n0.852716 0.875738 0.870159 C\n0.038432 0.390813 0.856030 C\n0.538432 0.109187 0.643970 C\n0.961568 0.109187 0.356030 C\n0.461568 0.390813 0.143970 C\n0.961568 0.609187 0.143970 C\n0.461568 0.890813 0.356030 C\n0.038432 0.890813 0.643970 C\n0.538432 0.609187 0.856030 C\n0.967017 0.290475 0.016515 C\n0.467017 0.209525 0.483485 C\n0.032983 0.209525 0.516515 C\n0.532983 0.290475 0.983485 C\n0.032983 0.709525 0.983485 C\n0.532983 0.790475 0.516515 C\n0.967017 0.790475 0.483485 C\n0.467017 0.709525 0.016515 C\n0.162429 0.012402 0.883738 C\n0.662429 0.487598 0.616262 C\n0.837571 0.487598 0.383738 C\n0.337571 0.012402 0.116262 C\n0.837571 0.987598 0.116262 C\n0.337571 0.512402 0.383738 C\n0.162429 0.512402 0.616262 C\n0.662429 0.987598 0.883738 C\n0.191780 0.173841 0.748077 C\n0.691780 0.326159 0.751923 C\n0.808220 0.326159 0.248077 C\n0.308220 0.173841 0.251923 C\n0.808220 0.826159 0.251923 C\n0.308220 0.673841 0.248077 C\n0.191780 0.673841 0.751923 C\n0.691780 0.826159 0.748077 C\n0.167652 0.230618 0.935250 N\n0.667652 0.269382 0.564750 N\n0.832348 0.269382 0.435250 N\n0.332348 0.230618 0.064750 N\n0.832348 0.769382 0.064750 N\n0.332348 0.730618 0.435250 N\n0.167652 0.730618 0.564750 N\n0.667652 0.769382 0.935250 N\n",
"nsites": 252,
"nelements": 4,
"elements": [
"Si",
"H",
"C",
"N"
],
"chemical_system": "C-H-N-Si",
"density": 0.8821066430064709,
"density_atomic": 0.0883202368862193,
"volume": 2853.2532167530885,
"volume_molar": 6.818528767940432,
"formula_full": "Si20 H168 C56 N8",
"formula_reduced": "Si5H42(C7N)2",
"formula_anonymous": "A2B5C14D42",
"energy": -1328.75858965,
"energy_per_atom": -5.272851546230159,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1325.87058965,
"band_gap": 4.0648,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:15.968000Z",
"spacegroup": 60
},
{
"id": "mp-1029763",
"created_at": "2022-09-04T14:46:25.600521Z",
"structure_string": "Zn4 Si4 N8\n1.0\n2.763423 -5.813773 0.000000\n2.763423 5.813773 0.000000\n0.000000 0.000000 5.637988\nZn Si N\n4 4 8\ndirect\n0.328501 0.671499 0.071013 Zn\n0.671499 0.328501 0.928987 Zn\n0.171499 0.828501 0.571013 Zn\n0.828501 0.171499 0.428987 Zn\n0.079684 0.920316 0.134273 Si\n0.920316 0.079684 0.865727 Si\n0.420316 0.579684 0.634273 Si\n0.579684 0.420316 0.365727 Si\n0.431794 0.568206 0.330118 N\n0.568206 0.431794 0.669882 N\n0.068206 0.931794 0.830118 N\n0.931794 0.068206 0.169882 N\n0.907773 0.592227 0.250000 N\n0.592227 0.907773 0.750000 N\n0.092227 0.407773 0.750000 N\n0.407773 0.092227 0.250000 N\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Zn",
"Si",
"N"
],
"chemical_system": "N-Si-Zn",
"density": 4.455064770824016,
"density_atomic": 0.08832027268709575,
"volume": 181.15886096372662,
"volume_molar": 6.818526004030193,
"formula_full": "Zn4 Si4 N8",
"formula_reduced": "ZnSiN2",
"formula_anonymous": "ABC2",
"energy": -101.47300374,
"energy_per_atom": -6.34206273375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -98.58500374,
"band_gap": 0.5232000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0021264,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:37.051000Z",
"spacegroup": 64
},
{
"id": "mp-759019",
"created_at": "2022-09-04T14:45:25.638527Z",
"structure_string": "Li6 Co4 Si4 O16\n1.0\n11.028296 0.000000 0.000000\n0.000000 5.034638 0.000000\n0.000000 0.013048 6.117514\nLi Co Si O\n6 4 4 16\ndirect\n0.085565 0.568893 0.756813 Li\n0.585565 0.431107 0.243187 Li\n0.922562 0.917980 0.249045 Li\n0.414755 0.065376 0.249606 Li\n0.422562 0.082020 0.750955 Li\n0.914755 0.934624 0.750394 Li\n0.668074 0.922010 0.992889 Co\n0.168074 0.077990 0.007111 Co\n0.328773 0.575026 0.500128 Co\n0.828773 0.424974 0.499872 Co\n0.331050 0.580816 0.996273 Si\n0.831050 0.419184 0.003727 Si\n0.664273 0.922813 0.496847 Si\n0.164273 0.077187 0.503153 Si\n0.399530 0.476130 0.769063 O\n0.903292 0.525900 0.777536 O\n0.333247 0.907677 0.000200 O\n0.193224 0.462091 0.990774 O\n0.693224 0.537909 0.009226 O\n0.833247 0.092323 0.999800 O\n0.899530 0.523870 0.230937 O\n0.403292 0.474100 0.222464 O\n0.089801 0.000190 0.282993 O\n0.591716 0.031375 0.277921 O\n0.678978 0.595762 0.478906 O\n0.178978 0.404238 0.521094 O\n0.306950 0.955663 0.498812 O\n0.806950 0.044337 0.501188 O\n0.091716 0.968625 0.722079 O\n0.589801 0.999810 0.717007 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Li",
"Co",
"Si",
"O"
],
"chemical_system": "Co-Li-O-Si",
"density": 3.156717864367336,
"density_atomic": 0.08832214733557596,
"volume": 339.6656547085112,
"volume_molar": 6.818381279974038,
"formula_full": "Li6 Co4 Si4 O16",
"formula_reduced": "Li3Co2(SiO4)2",
"formula_anonymous": "A2B2C3D8",
"energy": -212.62790524,
"energy_per_atom": -7.087596841333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -195.08390524,
"band_gap": 0.1249,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0000672,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:00.306000Z",
"spacegroup": 4
},
{
"id": "mp-1245813",
"created_at": "2022-09-04T14:43:58.088973Z",
"structure_string": "Hf2 Mg2 N4\n1.0\n4.436016 0.000007 0.000018\n0.000007 4.436013 0.000018\n-2.218053 -2.218052 4.602901\nHf Mg N\n2 2 4\ndirect\n0.125001 0.374999 0.250000 Hf\n0.874999 0.625001 0.750000 Hf\n0.374996 0.125004 0.750000 Mg\n0.625004 0.874996 0.250000 Mg\n0.114093 0.864092 0.228186 N\n0.885907 0.135908 0.771814 N\n0.635908 0.385907 0.271814 N\n0.364092 0.614093 0.728186 N\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Hf",
"Mg",
"N"
],
"chemical_system": "Hf-Mg-N",
"density": 8.462748937319938,
"density_atomic": 0.08832237532896221,
"volume": 90.57727410753503,
"volume_molar": 6.818363679158492,
"formula_full": "Hf2 Mg2 N4",
"formula_reduced": "HfMgN2",
"formula_anonymous": "ABC2",
"energy": -69.66700831,
"energy_per_atom": -8.70837603875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.22300831,
"band_gap": 0.8472,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 6.6e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.870000Z",
"spacegroup": 141
},
{
"id": "mp-1032234",
"created_at": "2022-09-04T14:39:31.493867Z",
"structure_string": "Mg6 Fe1 Bi1 O8\n1.0\n9.049773 -0.000000 -0.000000\n-0.000000 4.474096 -0.000000\n0.000000 0.000000 4.474096\nMg Fe Bi O\n6 1 1 8\ndirect\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.225929 -0.000000 0.500000 Mg\n0.774071 0.000000 0.500000 Mg\n0.225929 0.500000 0.000000 Mg\n0.774071 0.500000 -0.000000 Mg\n0.000000 -0.000000 -0.000000 Fe\n0.500000 -0.000000 -0.000000 Bi\n0.243617 -0.000000 -0.000000 O\n0.756383 0.000000 0.000000 O\n0.249115 0.500000 0.500000 O\n0.750885 0.500000 0.500000 O\n0.000000 -0.000000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Mg",
"Fe",
"Bi",
"O"
],
"chemical_system": "Bi-Fe-Mg-O",
"density": 4.937509710879408,
"density_atomic": 0.08832257049169392,
"volume": 181.15414792535594,
"volume_molar": 6.818348612902222,
"formula_full": "Mg6 Fe1 Bi1 O8",
"formula_reduced": "Mg6FeBiO8",
"formula_anonymous": "ABC6D8",
"energy": -98.37241631,
"energy_per_atom": -6.148276019375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.62041631,
"band_gap": 0.2348000000000007,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.209815,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.565000Z",
"spacegroup": 123
},
{
"id": "mp-510225",
"created_at": "2022-09-04T14:40:35.547237Z",
"structure_string": "Ho4 Mn8 O20\n1.0\n5.783875 0.000000 0.000000\n0.000000 7.323717 0.000000\n0.000000 0.000000 8.553109\nHo Mn O\n4 8 20\ndirect\n0.000000 0.137896 0.170549 Ho\n0.000000 0.862104 0.829451 Ho\n0.000000 0.637896 0.329451 Ho\n0.000000 0.362104 0.670549 Ho\n0.253357 0.000000 0.500000 Mn\n0.746643 0.500000 0.000000 Mn\n0.746643 0.000000 0.500000 Mn\n0.253357 0.500000 0.000000 Mn\n0.500000 0.411949 0.348548 Mn\n0.500000 0.588051 0.651452 Mn\n0.500000 0.911949 0.151452 Mn\n0.500000 0.088051 0.848548 Mn\n0.269080 0.000000 0.000000 O\n0.730920 0.500000 0.500000 O\n0.730920 0.000000 0.000000 O\n0.269080 0.500000 0.500000 O\n0.000000 0.164636 0.442501 O\n0.000000 0.835364 0.557499 O\n0.000000 0.664636 0.057499 O\n0.000000 0.335364 0.942501 O\n0.500000 0.151647 0.431220 O\n0.500000 0.848353 0.568780 O\n0.500000 0.651647 0.068780 O\n0.500000 0.348353 0.931220 O\n0.239377 0.393323 0.207277 O\n0.239377 0.606677 0.792723 O\n0.760623 0.893323 0.292723 O\n0.760623 0.106677 0.707277 O\n0.760623 0.606677 0.792723 O\n0.760623 0.393323 0.207277 O\n0.239377 0.106677 0.707277 O\n0.239377 0.893323 0.292723 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Ho",
"Mn",
"O"
],
"chemical_system": "Ho-Mn-O",
"density": 6.504627256730027,
"density_atomic": 0.08832334716263927,
"volume": 362.3051098943857,
"volume_molar": 6.818288655785185,
"formula_full": "Ho4 Mn8 O20",
"formula_reduced": "HoMn2O5",
"formula_anonymous": "AB2C5",
"energy": -275.55691455,
"energy_per_atom": -8.6111535796875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -248.47291455,
"band_gap": 1.1551999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.0023565,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:54.997000Z",
"spacegroup": 55
},
{
"id": "mp-9985",
"created_at": "2022-09-04T14:41:02.665411Z",
"structure_string": "Nb2 Ni2 B2\n1.0\n1.650726 -6.683149 0.000000\n1.650726 6.683149 0.000000\n0.000000 0.000000 3.078826\nNb Ni B\n2 2 2\ndirect\n0.098262 0.901738 0.250000 Nb\n0.901738 0.098262 0.750000 Nb\n0.704640 0.295360 0.750000 Ni\n0.295360 0.704640 0.250000 Ni\n0.465643 0.534357 0.250000 B\n0.534357 0.465643 0.750000 B\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Nb",
"Ni",
"B"
],
"chemical_system": "B-Nb-Ni",
"density": 7.940039603668317,
"density_atomic": 0.08832425313724142,
"volume": 67.93151129935946,
"volume_molar": 6.818218718071219,
"formula_full": "Nb2 Ni2 B2",
"formula_reduced": "NbNiB",
"formula_anonymous": "ABC",
"energy": -48.48176889,
"energy_per_atom": -8.080294815,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.48176889,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:11.197000Z",
"spacegroup": 63
},
{
"id": "mp-1651026",
"created_at": "2022-09-04T14:46:56.341829Z",
"structure_string": "Li2 Fe2 P2 H4 O10\n1.0\n0.001992 -0.002604 4.807162\n5.720991 -0.665926 -0.006334\n-0.962673 8.345631 0.004193\nLi Fe P H O\n2 2 2 4 10\ndirect\n0.084281 0.120315 0.422868 Li\n0.584660 0.381829 0.577239 Li\n0.508388 0.505851 0.026526 Fe\n0.007615 0.993728 0.973400 Fe\n0.588251 0.063167 0.217691 P\n0.088751 0.436808 0.782595 P\n0.633015 0.092757 0.771223 H\n0.131578 0.406238 0.227415 H\n0.037225 0.658198 0.206288 H\n0.535753 0.842104 0.793932 H\n0.266654 0.065865 0.207010 O\n0.767108 0.433625 0.793172 O\n0.687444 0.134899 0.395782 O\n0.187816 0.366256 0.604482 O\n0.700059 0.931399 0.770594 O\n0.200401 0.567544 0.229332 O\n0.716730 0.234145 0.114710 O\n0.217103 0.265243 0.885030 O\n0.214390 0.687774 0.868196 O\n0.713975 0.812253 0.132513 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Li",
"Fe",
"P",
"H",
"O"
],
"chemical_system": "Fe-H-Li-O-P",
"density": 2.5779922215509115,
"density_atomic": 0.08832450752904888,
"volume": 226.43771881119446,
"volume_molar": 6.818199080271565,
"formula_full": "Li2 Fe2 P2 H4 O10",
"formula_reduced": "LiFePH2O5",
"formula_anonymous": "ABCD2E5",
"energy": -136.23014494,
"energy_per_atom": -6.811507247,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -124.84814494,
"band_gap": 3.872500000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.5e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.715000Z",
"spacegroup": 4
},
{
"id": "mp-772854",
"created_at": "2022-09-04T14:39:25.722347Z",
"structure_string": "Li8 Nb4 V12 O32\n1.0\n8.590800 0.000000 0.000000\n0.000000 8.590800 0.000000\n0.000000 0.000000 8.590800\nLi Nb V O\n8 4 12 32\ndirect\n0.999884 0.999884 0.999884 Li\n0.250116 0.250116 0.250116 Li\n0.249884 0.749884 0.750116 Li\n0.500116 0.000116 0.499884 Li\n0.499884 0.500116 0.000116 Li\n0.750116 0.249884 0.749884 Li\n0.749884 0.750116 0.249884 Li\n0.000116 0.499884 0.500116 Li\n0.125000 0.875000 0.375000 Nb\n0.375000 0.125000 0.875000 Nb\n0.625000 0.625000 0.625000 Nb\n0.875000 0.375000 0.125000 Nb\n0.120235 0.129765 0.625000 V\n0.125000 0.379765 0.870235 V\n0.129765 0.625000 0.120235 V\n0.370235 0.375000 0.620235 V\n0.375000 0.620235 0.370235 V\n0.379765 0.870235 0.125000 V\n0.620235 0.370235 0.375000 V\n0.625000 0.120235 0.129765 V\n0.629765 0.875000 0.879765 V\n0.870235 0.125000 0.379765 V\n0.875000 0.879765 0.629765 V\n0.879765 0.629765 0.875000 V\n0.110412 0.110677 0.380939 O\n0.119061 0.889588 0.610677 O\n0.113821 0.613821 0.886179 O\n0.139323 0.139588 0.869061 O\n0.110677 0.380939 0.110412 O\n0.136179 0.363821 0.636179 O\n0.130939 0.639323 0.360412 O\n0.139588 0.869061 0.139323 O\n0.360412 0.130939 0.639323 O\n0.369061 0.360677 0.860412 O\n0.363821 0.636179 0.136179 O\n0.389323 0.619061 0.610412 O\n0.360677 0.860412 0.369061 O\n0.386179 0.386179 0.386179 O\n0.380939 0.110412 0.110677 O\n0.389588 0.889323 0.880939 O\n0.610412 0.389323 0.619061 O\n0.619061 0.610412 0.389323 O\n0.613821 0.886179 0.113821 O\n0.639323 0.360412 0.130939 O\n0.610677 0.119061 0.889588 O\n0.636179 0.136179 0.363821 O\n0.630939 0.860677 0.639588 O\n0.639588 0.630939 0.860677 O\n0.860412 0.369061 0.360677 O\n0.869061 0.139323 0.139588 O\n0.863821 0.863821 0.863821 O\n0.889323 0.880939 0.389588 O\n0.860677 0.639588 0.630939 O\n0.886179 0.113821 0.613821 O\n0.880939 0.389588 0.889323 O\n0.889588 0.610677 0.119061 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Nb",
"V",
"O"
],
"chemical_system": "Li-Nb-O-V",
"density": 4.060701679307278,
"density_atomic": 0.08832572310631573,
"volume": 634.016886933312,
"volume_molar": 6.818105245231089,
"formula_full": "Li8 Nb4 V12 O32",
"formula_reduced": "Li2NbV3O8",
"formula_anonymous": "AB2C3D8",
"energy": -471.27934442,
"energy_per_atom": -8.41570257892857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -428.89534442,
"band_gap": 1.21,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 24.0074392,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.664000Z",
"spacegroup": 212
},
{
"id": "mp-1222038",
"created_at": "2022-09-04T14:48:05.105413Z",
"structure_string": "Mg1 Cu2 P2 O8\n1.0\n-4.900559 0.000000 0.000000\n1.935626 4.967650 0.000000\n-0.336239 -2.004393 -6.045760\nMg Cu P O\n1 2 2 8\ndirect\n0.719942 0.243613 0.688933 Mg\n0.001302 0.001239 0.003486 Cu\n0.279616 0.774421 0.313010 Cu\n0.359301 0.643999 0.775039 P\n0.639790 0.349896 0.221689 P\n0.387106 0.844946 0.634247 O\n0.614473 0.154929 0.366281 O\n0.666556 0.641115 0.825057 O\n0.333150 0.351703 0.170439 O\n0.234846 0.774575 0.000393 O\n0.764547 0.223410 0.999602 O\n0.152662 0.342362 0.661593 O\n0.846708 0.653793 0.340232 O\n",
"nsites": 13,
"nelements": 4,
"elements": [
"Mg",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-Mg-O-P",
"density": 3.8511320982603015,
"density_atomic": 0.08832747947560911,
"volume": 147.17956492339218,
"volume_molar": 6.8179696689555875,
"formula_full": "Mg1 Cu2 P2 O8",
"formula_reduced": "MgCu2(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -89.62009082,
"energy_per_atom": -6.89385314,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.12409082,
"band_gap": 0.3091999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9997466,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.070000Z",
"spacegroup": 1
},
{
"id": "mp-1235215",
"created_at": "2022-09-04T14:46:23.049386Z",
"structure_string": "Li1 Tl4 Ni4 O12\n1.0\n5.592484 -0.304158 -0.067200\n-0.298834 5.593476 0.053901\n-0.088450 0.073584 7.624155\nLi Tl Ni O\n1 4 4 12\ndirect\n0.281791 0.789470 0.748740 Li\n0.511329 0.535460 0.245452 Tl\n0.932501 0.999510 0.770280 Tl\n0.503334 0.416918 0.746986 Tl\n0.008162 0.032782 0.262049 Tl\n0.495546 0.996217 0.013064 Ni\n0.498409 0.977587 0.489651 Ni\n0.995600 0.488407 0.498233 Ni\n0.005063 0.499954 0.002090 Ni\n0.669276 0.294079 0.455191 O\n0.686632 0.320755 0.029395 O\n0.160567 0.169926 0.556629 O\n0.794462 0.775211 0.433105 O\n0.806938 0.823917 0.048411 O\n0.392887 0.940715 0.255027 O\n0.207011 0.190693 0.943654 O\n0.556566 0.018157 0.741953 O\n0.920758 0.572084 0.753804 O\n0.324227 0.667801 0.969728 O\n0.094293 0.429810 0.245963 O\n0.329650 0.655785 0.540596 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
"Li",
"Tl",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O-Tl",
"density": 8.739192648840442,
"density_atomic": 0.08832846487266287,
"volume": 237.74895250669496,
"volume_molar": 6.817893607323199,
"formula_full": "Li1 Tl4 Ni4 O12",
"formula_reduced": "LiTl4(NiO3)4",
"formula_anonymous": "AB4C4D12",
"energy": -114.10198099,
"energy_per_atom": -5.433427666190476,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -95.69398099,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0042611,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:33.699000Z",
"spacegroup": 1
},
{
"id": "mp-1212450",
"created_at": "2022-09-04T14:40:12.460178Z",
"structure_string": "Hf6 Be15 Ni8\n1.0\n0.000000 5.475481 5.475481\n5.475481 0.000000 5.475481\n5.475481 5.475481 0.000000\nHf Be Ni\n6 15 8\ndirect\n0.709121 0.290879 0.290879 Hf\n0.290879 0.709121 0.709121 Hf\n0.290879 0.709121 0.290879 Hf\n0.709121 0.290879 0.709121 Hf\n0.290879 0.290879 0.709121 Hf\n0.709121 0.709121 0.290879 Hf\n0.323309 0.323309 0.323309 Be\n0.676691 0.676691 0.676691 Be\n0.323309 0.323309 0.030072 Be\n0.323309 0.030072 0.323309 Be\n0.676691 0.676691 0.969928 Be\n0.676691 0.969928 0.676691 Be\n0.030072 0.323309 0.323309 Be\n0.969928 0.676691 0.676691 Be\n0.500000 0.000000 0.000000 Be\n0.000000 0.500000 0.500000 Be\n0.000000 0.500000 0.000000 Be\n0.500000 0.000000 0.500000 Be\n0.000000 0.000000 0.500000 Be\n0.500000 0.500000 0.000000 Be\n0.000000 0.000000 0.000000 Be\n0.123998 0.123998 0.123998 Ni\n0.876002 0.876002 0.876002 Ni\n0.123998 0.123998 0.628007 Ni\n0.123998 0.628007 0.123998 Ni\n0.876002 0.876002 0.371993 Ni\n0.876002 0.371993 0.876002 Ni\n0.628007 0.123998 0.123998 Ni\n0.371993 0.876002 0.876002 Ni\n",
"nsites": 29,
"nelements": 3,
"elements": [
"Hf",
"Be",
"Ni"
],
"chemical_system": "Be-Hf-Ni",
"density": 8.475020340641331,
"density_atomic": 0.08832856469128388,
"volume": 328.31961100418147,
"volume_molar": 6.8178859025366405,
"formula_full": "Hf6 Be15 Ni8",
"formula_reduced": "Hf6Be15Ni8",
"formula_anonymous": "A6B8C15",
"energy": -174.06405475,
"energy_per_atom": -6.002208784482758,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -174.06405475,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0202434,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.314000Z",
"spacegroup": 225
}
]
}