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=9",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_theoretical&page=7",
"results": [
{
"id": "mp-570216",
"created_at": "2022-09-04T14:45:55.980172Z",
"structure_string": "Sm1 As2 Pd2\n1.0\n-2.137856 2.137856 5.269017\n2.137856 -2.137856 5.269017\n2.137856 2.137856 -5.269017\nSm As Pd\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sm\n0.381329 0.381329 0.000000 As\n0.618671 0.618671 0.000000 As\n0.250000 0.750000 0.500000 Pd\n0.750000 0.250000 0.500000 Pd\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Sm",
"As",
"Pd"
],
"chemical_system": "As-Pd-Sm",
"density": 8.844159048624471,
"density_atomic": 0.051906711474832945,
"volume": 96.32665714961077,
"volume_molar": 11.601853765904329,
"formula_full": "Sm1 As2 Pd2",
"formula_reduced": "Sm(AsPd)2",
"formula_anonymous": "AB2C2",
"energy": -28.53952095,
"energy_per_atom": -5.70790419,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.53952095,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002257,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:08.224000Z",
"spacegroup": 139
},
{
"id": "mp-20171",
"created_at": "2022-09-04T14:45:56.554663Z",
"structure_string": "Pu1 Si2 Ni2\n1.0\n-1.978715 1.978715 4.818899\n1.978715 -1.978715 4.818899\n1.978715 1.978715 -4.818899\nPu Si Ni\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Pu\n0.625263 0.625263 0.000000 Si\n0.374737 0.374737 0.000000 Si\n0.250000 0.750000 0.500000 Ni\n0.750000 0.250000 0.500000 Ni\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Pu",
"Si",
"Ni"
],
"chemical_system": "Ni-Pu-Si",
"density": 9.1873738909729,
"density_atomic": 0.06625149716435397,
"volume": 75.4699925889404,
"volume_molar": 9.08981837053512,
"formula_full": "Pu1 Si2 Ni2",
"formula_reduced": "Pu(SiNi)2",
"formula_anonymous": "AB2C2",
"energy": -39.88676749,
"energy_per_atom": -7.977353497999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.02876749000001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.1930027,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:07.576000Z",
"spacegroup": 139
},
{
"id": "mp-23095",
"created_at": "2022-09-04T14:45:55.879324Z",
"structure_string": "Ca3 Cu2 Cl2 O4\n1.0\n-1.938740 1.938740 10.837975\n1.938740 -1.938740 10.837975\n1.938740 1.938740 -10.837975\nCa Cu Cl O\n3 2 2 4\ndirect\n0.000000 0.000000 0.000000 Ca\n0.147077 0.147077 0.000000 Ca\n0.852923 0.852923 0.000000 Ca\n0.429130 0.429130 0.000000 Cu\n0.570870 0.570870 0.000000 Cu\n0.298519 0.298519 0.000000 Cl\n0.701481 0.701481 0.000000 Cl\n0.425066 0.925066 0.500000 O\n0.925066 0.425066 0.500000 O\n0.074934 0.574934 0.500000 O\n0.574934 0.074934 0.500000 O\n",
"nsites": 11,
"nelements": 4,
"elements": [
"Ca",
"Cu",
"Cl",
"O"
],
"chemical_system": "Ca-Cl-Cu-O",
"density": 3.8951674799838694,
"density_atomic": 0.0675064713511932,
"volume": 162.94734089675643,
"volume_molar": 8.920834757708834,
"formula_full": "Ca3 Cu2 Cl2 O4",
"formula_reduced": "Ca3Cu2(ClO2)2",
"formula_anonymous": "A2B2C3D4",
"energy": -63.15049729,
"energy_per_atom": -5.740954299090909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -59.17449728999999,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0026218,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:13.599000Z",
"spacegroup": 139
},
{
"id": "mp-12236",
"created_at": "2022-09-04T14:45:55.991503Z",
"structure_string": "Er12 Ga20 O48\n1.0\n-6.175884 6.175884 6.175884\n6.175884 -6.175884 6.175884\n6.175884 6.175884 -6.175884\nEr Ga O\n12 20 48\ndirect\n0.875000 0.625000 0.250000 Er\n0.625000 0.250000 0.875000 Er\n0.875000 0.750000 0.625000 Er\n0.750000 0.625000 0.875000 Er\n0.250000 0.875000 0.625000 Er\n0.625000 0.875000 0.750000 Er\n0.125000 0.375000 0.750000 Er\n0.375000 0.750000 0.125000 Er\n0.125000 0.250000 0.375000 Er\n0.250000 0.375000 0.125000 Er\n0.750000 0.125000 0.375000 Er\n0.375000 0.125000 0.250000 Er\n0.125000 0.875000 0.250000 Ga\n0.875000 0.125000 0.750000 Ga\n0.250000 0.625000 0.375000 Ga\n0.375000 0.250000 0.625000 Ga\n0.750000 0.875000 0.125000 Ga\n0.125000 0.750000 0.875000 Ga\n0.375000 0.625000 0.750000 Ga\n0.625000 0.750000 0.375000 Ga\n0.875000 0.250000 0.125000 Ga\n0.250000 0.125000 0.875000 Ga\n0.750000 0.375000 0.625000 Ga\n0.625000 0.375000 0.250000 Ga\n0.500000 0.500000 0.500000 Ga\n0.500000 0.000000 0.500000 Ga\n0.000000 0.500000 0.500000 Ga\n0.500000 0.500000 0.000000 Ga\n0.000000 0.000000 0.500000 Ga\n0.000000 0.500000 0.000000 Ga\n0.500000 0.000000 0.000000 Ga\n0.000000 0.000000 0.000000 Ga\n0.469782 0.375557 0.292626 O\n0.322844 0.905775 0.030218 O\n0.594225 0.917069 0.124443 O\n0.582931 0.177156 0.207374 O\n0.124443 0.030218 0.207374 O\n0.177156 0.207374 0.582931 O\n0.177156 0.469782 0.594225 O\n0.207374 0.582931 0.177156 O\n0.375557 0.582931 0.905775 O\n0.917069 0.292626 0.322844 O\n0.292626 0.322844 0.917069 O\n0.207374 0.124443 0.030218 O\n0.469782 0.594225 0.177156 O\n0.905775 0.375557 0.582931 O\n0.030218 0.207374 0.124443 O\n0.594225 0.177156 0.469782 O\n0.582931 0.905775 0.375557 O\n0.030218 0.322844 0.905775 O\n0.917069 0.124443 0.594225 O\n0.624443 0.417069 0.094225 O\n0.124443 0.594225 0.917069 O\n0.292626 0.469782 0.375557 O\n0.905775 0.030218 0.322844 O\n0.322844 0.917069 0.292626 O\n0.530218 0.624443 0.707374 O\n0.677156 0.094225 0.969782 O\n0.405775 0.082931 0.875557 O\n0.417069 0.822844 0.792626 O\n0.875557 0.969782 0.792626 O\n0.822844 0.792626 0.417069 O\n0.822844 0.530218 0.405775 O\n0.792626 0.417069 0.822844 O\n0.677156 0.082931 0.707374 O\n0.094225 0.969782 0.677156 O\n0.707374 0.530218 0.624443 O\n0.624443 0.707374 0.530218 O\n0.875557 0.405775 0.082931 O\n0.082931 0.875557 0.405775 O\n0.969782 0.677156 0.094225 O\n0.417069 0.094225 0.624443 O\n0.405775 0.822844 0.530218 O\n0.969782 0.792626 0.875557 O\n0.094225 0.624443 0.417069 O\n0.530218 0.405775 0.822844 O\n0.792626 0.875557 0.969782 O\n0.707374 0.677156 0.082931 O\n0.082931 0.707374 0.677156 O\n0.375557 0.292626 0.469782 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Er",
"Ga",
"O"
],
"chemical_system": "Er-Ga-O",
"density": 7.348179842273129,
"density_atomic": 0.08490487074496068,
"volume": 942.2309850786528,
"volume_molar": 7.092809525721383,
"formula_full": "Er12 Ga20 O48",
"formula_reduced": "Er3Ga5O12",
"formula_anonymous": "A3B5C12",
"energy": -591.56486115,
"energy_per_atom": -7.394560764374999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -558.58886115,
"band_gap": 4.3428,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.031662,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:09.743000Z",
"spacegroup": 230
},
{
"id": "mp-1104356",
"created_at": "2022-09-04T14:45:55.908591Z",
"structure_string": "Na2 Mn1 P2 O7 F3\n1.0\n4.595635 0.078716 -0.695266\n-2.027551 5.625294 -1.464291\n0.204964 -0.120966 7.970424\nNa Mn P O F\n2 1 2 7 3\ndirect\n0.849229 0.115825 0.338132 Na\n0.249301 0.829497 0.927012 Na\n0.555367 0.480300 0.154037 Mn\n0.916260 0.243904 0.879264 P\n0.196160 0.714273 0.439862 P\n0.213498 0.455827 0.971777 O\n0.669173 0.234525 0.994914 O\n0.445134 0.720761 0.323941 O\n0.296926 0.669276 0.613427 O\n0.891980 0.508490 0.336646 O\n0.945894 0.005129 0.809696 O\n0.164759 0.962819 0.481607 O\n0.319197 0.228108 0.216567 F\n0.786278 0.732752 0.090934 F\n0.790043 0.326115 0.720783 F\n",
"nsites": 15,
"nelements": 5,
"elements": [
"Na",
"Mn",
"P",
"O",
"F"
],
"chemical_system": "F-Mn-Na-O-P",
"density": 2.660643390708228,
"density_atomic": 0.07242341569744482,
"volume": 207.11533494448562,
"volume_molar": 8.315184670601594,
"formula_full": "Na2 Mn1 P2 O7 F3",
"formula_reduced": "Na2MnP2O7F3",
"formula_anonymous": "AB2C2D3E7",
"energy": -100.01078373,
"energy_per_atom": -6.667385582,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.14778373,
"band_gap": 0.2659999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0001433,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:11.695000Z",
"spacegroup": 1
},
{
"id": "mp-1203210",
"created_at": "2022-09-04T14:45:56.290300Z",
"structure_string": "Zn4 Te4 H48 Se12 N16\n1.0\n6.798332 0.000000 0.000000\n0.000000 13.381338 0.000000\n0.000000 0.000000 13.618090\nZn Te H Se N\n4 4 48 12 16\ndirect\n0.972742 0.436488 0.774905 Zn\n0.027258 0.936488 0.225095 Zn\n0.972742 0.936488 0.725095 Zn\n0.027258 0.436488 0.274905 Zn\n0.388934 0.235291 0.554242 Te\n0.611066 0.735291 0.445758 Te\n0.388934 0.735291 0.945758 Te\n0.611066 0.235291 0.054242 Te\n0.713833 0.287521 0.749872 H\n0.286167 0.787521 0.250128 H\n0.713833 0.787521 0.750128 H\n0.286167 0.287521 0.249872 H\n0.920781 0.267302 0.690168 H\n0.079219 0.767302 0.309832 H\n0.920781 0.767302 0.809832 H\n0.079219 0.267302 0.190168 H\n0.910017 0.252970 0.812356 H\n0.089983 0.752970 0.187644 H\n0.910017 0.752970 0.687644 H\n0.089983 0.252970 0.312356 H\n0.001733 0.568982 0.627441 H\n0.998267 0.068982 0.372559 H\n0.001733 0.068982 0.872559 H\n0.998267 0.568982 0.127441 H\n0.113621 0.462748 0.602580 H\n0.886379 0.962748 0.397420 H\n0.113621 0.962748 0.897420 H\n0.886379 0.462748 0.102580 H\n0.868351 0.470671 0.597108 H\n0.131649 0.970671 0.402892 H\n0.868351 0.970671 0.902892 H\n0.131649 0.470671 0.097108 H\n0.270397 0.415910 0.901247 H\n0.729603 0.915910 0.098753 H\n0.270397 0.915910 0.598753 H\n0.729603 0.415910 0.401247 H\n0.308849 0.350487 0.800159 H\n0.691151 0.850487 0.199841 H\n0.308849 0.850487 0.699841 H\n0.691151 0.350487 0.300159 H\n0.337356 0.474462 0.799985 H\n0.662644 0.974462 0.200015 H\n0.337356 0.974462 0.700015 H\n0.662644 0.474462 0.299985 H\n0.743623 0.482841 0.920229 H\n0.256377 0.982841 0.079771 H\n0.743623 0.982841 0.579771 H\n0.256377 0.482841 0.420229 H\n0.892467 0.578434 0.897405 H\n0.107533 0.078434 0.102595 H\n0.892467 0.078434 0.602595 H\n0.107533 0.578434 0.397405 H\n0.696690 0.559548 0.827989 H\n0.303310 0.059548 0.172011 H\n0.696690 0.059548 0.672011 H\n0.303310 0.559548 0.327989 H\n0.467061 0.420029 0.564132 Se\n0.532939 0.920029 0.435868 Se\n0.467061 0.920029 0.935868 Se\n0.532939 0.420029 0.064132 Se\n0.400812 0.174228 0.730185 Se\n0.599188 0.674228 0.269815 Se\n0.400812 0.674228 0.769815 Se\n0.599188 0.174228 0.230185 Se\n0.028081 0.229956 0.509392 Se\n0.971919 0.729956 0.490608 Se\n0.028081 0.729956 0.990608 Se\n0.971919 0.229956 0.009392 Se\n0.864108 0.296460 0.754583 N\n0.135892 0.796460 0.245417 N\n0.864108 0.796460 0.745417 N\n0.135892 0.296460 0.254583 N\n0.989909 0.493118 0.635912 N\n0.010091 0.993118 0.364088 N\n0.989909 0.993118 0.864088 N\n0.010091 0.493118 0.135912 N\n0.251896 0.417027 0.826395 N\n0.748104 0.917027 0.173605 N\n0.251896 0.917027 0.673605 N\n0.748104 0.417027 0.326395 N\n0.809278 0.523086 0.864148 N\n0.190722 0.023086 0.135852 N\n0.809278 0.023086 0.635852 N\n0.190722 0.523086 0.364148 N\n",
"nsites": 84,
"nelements": 5,
"elements": [
"Zn",
"Te",
"H",
"Se",
"N"
],
"chemical_system": "H-N-Se-Te-Zn",
"density": 2.670115104671094,
"density_atomic": 0.06780491495029675,
"volume": 1238.8482466436951,
"volume_molar": 8.881569668532775,
"formula_full": "Zn4 Te4 H48 Se12 N16",
"formula_reduced": "ZnTeH12Se3N4",
"formula_anonymous": "ABC3D4E12",
"energy": -396.65434871,
"energy_per_atom": -4.722075579880952,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -385.2143487100001,
"band_gap": 1.6757,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001286,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:11.119000Z",
"spacegroup": 29
},
{
"id": "mp-1194854",
"created_at": "2022-09-04T14:45:56.679846Z",
"structure_string": "Na4 Yb4 B4 Te2 O20\n1.0\n10.183241 0.000000 0.000000\n0.000000 6.396653 0.000000\n0.000000 1.578726 6.626735\nNa Yb B Te O\n4 4 4 2 20\ndirect\n0.609948 0.415100 0.163758 Na\n0.109948 0.584900 0.336242 Na\n0.390052 0.584900 0.836242 Na\n0.890052 0.415100 0.663758 Na\n0.832101 0.876411 0.021844 Yb\n0.332101 0.123589 0.478156 Yb\n0.167899 0.123589 0.978156 Yb\n0.667899 0.876411 0.521844 Yb\n0.400356 0.668191 0.366923 B\n0.900356 0.331809 0.133077 B\n0.599644 0.331809 0.633077 B\n0.099644 0.668191 0.866923 B\n0.500000 0.000000 0.000000 Te\n0.000000 0.000000 0.500000 Te\n0.826073 0.508180 0.053259 O\n0.326073 0.491820 0.446741 O\n0.173927 0.491820 0.946741 O\n0.673927 0.508180 0.553259 O\n0.645968 0.006154 0.176171 O\n0.145968 0.993846 0.323829 O\n0.354032 0.993846 0.823829 O\n0.854032 0.006154 0.676171 O\n0.438549 0.706929 0.164790 O\n0.938549 0.293071 0.335210 O\n0.561451 0.293071 0.835210 O\n0.061451 0.706929 0.664790 O\n0.936256 0.203538 0.006792 O\n0.436256 0.796462 0.493208 O\n0.063744 0.796462 0.993208 O\n0.563744 0.203538 0.506792 O\n0.388853 0.162155 0.136057 O\n0.888853 0.837845 0.363943 O\n0.611147 0.837845 0.863943 O\n0.111147 0.162155 0.636057 O\n",
"nsites": 34,
"nelements": 5,
"elements": [
"Na",
"Yb",
"B",
"Te",
"O"
],
"chemical_system": "B-Na-O-Te-Yb",
"density": 5.395471037575215,
"density_atomic": 0.07876630978123121,
"volume": 431.6566320604964,
"volume_molar": 7.645579406634819,
"formula_full": "Na4 Yb4 B4 Te2 O20",
"formula_reduced": "Na2Yb2B2TeO10",
"formula_anonymous": "AB2C2D2E10",
"energy": -227.93205637,
"energy_per_atom": -6.703884010882353,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -214.19205637,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0007432,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:12.084000Z",
"spacegroup": 14
},
{
"id": "mp-680180",
"created_at": "2022-09-04T14:45:56.440424Z",
"structure_string": "K24 Co8 C48 N48\n1.0\n8.398461 0.000000 0.000000\n0.000000 10.431145 0.000000\n0.000000 0.000000 26.770154\nK Co C N\n24 8 48 48\ndirect\n0.253946 0.759370 0.374592 K\n0.253946 0.240630 0.125408 K\n0.248390 0.000000 0.750000 K\n0.246054 0.259370 0.625408 K\n0.746054 0.759370 0.874592 K\n0.003864 0.722704 0.627506 K\n0.748390 0.500000 0.750000 K\n0.996136 0.277296 0.372494 K\n0.000000 0.500000 0.000000 K\n0.500000 0.000000 0.500000 K\n0.496136 0.777296 0.127506 K\n0.251610 0.500000 0.250000 K\n0.246054 0.740630 0.874592 K\n0.753946 0.740630 0.374592 K\n0.000000 0.500000 0.500000 K\n0.003864 0.277296 0.872494 K\n0.500000 0.000000 0.000000 K\n0.503864 0.777296 0.627506 K\n0.746054 0.240630 0.625408 K\n0.496136 0.222704 0.372494 K\n0.996136 0.722704 0.127506 K\n0.503864 0.222704 0.872494 K\n0.751610 0.000000 0.250000 K\n0.753946 0.259370 0.125408 K\n0.750740 0.000000 0.750000 Co\n0.000000 0.000000 0.500000 Co\n0.749260 0.500000 0.250000 Co\n0.000000 0.000000 0.000000 Co\n0.250740 0.500000 0.750000 Co\n0.500000 0.500000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.249260 0.000000 0.250000 Co\n0.409361 0.451663 0.703809 C\n0.342689 0.449561 0.453234 C\n0.344884 0.448584 0.953468 C\n0.155116 0.948584 0.046532 C\n0.342689 0.550439 0.046766 C\n0.657311 0.550439 0.546766 C\n0.842689 0.949561 0.046766 C\n0.590639 0.451663 0.203809 C\n0.999386 0.164169 0.528191 C\n0.000614 0.164169 0.028191 C\n0.500614 0.335831 0.028191 C\n0.590639 0.548337 0.296191 C\n0.749105 0.334867 0.277498 C\n0.408598 0.951365 0.295954 C\n0.750895 0.165133 0.777498 C\n0.591402 0.048635 0.704046 C\n0.091402 0.548635 0.795954 C\n0.090639 0.951663 0.296191 C\n0.157311 0.949561 0.546766 C\n0.499386 0.335831 0.528191 C\n0.909361 0.951663 0.796191 C\n0.249105 0.165133 0.277498 C\n0.155116 0.051416 0.453468 C\n0.090639 0.048337 0.203809 C\n0.000614 0.835831 0.471809 C\n0.750895 0.834867 0.722502 C\n0.908598 0.548635 0.295954 C\n0.091402 0.451365 0.704046 C\n0.908598 0.451365 0.204046 C\n0.999386 0.835831 0.971809 C\n0.250895 0.334867 0.777498 C\n0.844884 0.051416 0.953468 C\n0.409361 0.548337 0.796191 C\n0.344884 0.551416 0.546532 C\n0.408598 0.048635 0.204046 C\n0.655116 0.551416 0.046532 C\n0.655116 0.448584 0.453468 C\n0.499386 0.664169 0.971809 C\n0.157311 0.050439 0.953234 C\n0.500614 0.664169 0.471809 C\n0.909361 0.048337 0.703809 C\n0.844884 0.948584 0.546532 C\n0.249105 0.834867 0.222502 C\n0.749105 0.665133 0.222502 C\n0.250895 0.665133 0.722502 C\n0.842689 0.050439 0.453234 C\n0.657311 0.449561 0.953234 C\n0.591402 0.951365 0.795954 C\n0.750040 0.583265 0.076353 N\n0.004353 0.081359 0.674203 N\n0.495739 0.081586 0.674615 N\n0.504353 0.581359 0.825797 N\n0.249879 0.766886 0.703665 N\n0.246611 0.416997 0.423888 N\n0.246611 0.583003 0.076112 N\n0.250121 0.266886 0.296335 N\n0.753389 0.583003 0.576112 N\n0.995739 0.418414 0.674615 N\n0.750040 0.416735 0.423647 N\n0.249960 0.583265 0.576353 N\n0.995739 0.581586 0.825385 N\n0.749960 0.083265 0.923647 N\n0.253389 0.916997 0.576112 N\n0.001312 0.734996 0.452154 N\n0.001312 0.265004 0.047846 N\n0.004261 0.581586 0.325385 N\n0.250040 0.916735 0.076353 N\n0.253389 0.083003 0.923888 N\n0.504261 0.918414 0.325385 N\n0.995647 0.081359 0.174203 N\n0.749879 0.733114 0.703665 N\n0.998688 0.265004 0.547846 N\n0.498688 0.765004 0.952154 N\n0.995647 0.918641 0.325797 N\n0.750121 0.766886 0.203665 N\n0.249960 0.416735 0.923647 N\n0.998688 0.734996 0.952154 N\n0.749879 0.266886 0.796335 N\n0.749960 0.916735 0.576353 N\n0.504261 0.081586 0.174615 N\n0.746611 0.916997 0.076112 N\n0.250121 0.733114 0.203665 N\n0.753389 0.416997 0.923888 N\n0.250040 0.083265 0.423647 N\n0.501312 0.765004 0.452154 N\n0.495647 0.418641 0.174203 N\n0.004261 0.418414 0.174615 N\n0.746611 0.083003 0.423888 N\n0.249879 0.233114 0.796335 N\n0.750121 0.233114 0.296335 N\n0.501312 0.234996 0.047846 N\n0.495739 0.918414 0.825385 N\n0.498688 0.234996 0.547846 N\n0.495647 0.581359 0.325797 N\n0.004353 0.918641 0.825797 N\n0.504353 0.418641 0.674203 N\n",
"nsites": 128,
"nelements": 4,
"elements": [
"K",
"Co",
"C",
"N"
],
"chemical_system": "C-Co-K-N",
"density": 1.8824754915292075,
"density_atomic": 0.05457923043562376,
"volume": 2345.2144520611387,
"volume_molar": 11.033759017733162,
"formula_full": "K24 Co8 C48 N48",
"formula_reduced": "K3Co(CN)6",
"formula_anonymous": "AB3C6D6",
"energy": -963.89345201,
"energy_per_atom": -7.530417593828125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -946.56545201,
"band_gap": 4.134399999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0071889,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:10.089000Z",
"spacegroup": 60
},
{
"id": "mp-10145",
"created_at": "2022-09-04T14:45:56.317338Z",
"structure_string": "Yb1 B2\n1.0\n1.598582 -2.768824 0.000000\n1.598582 2.768824 0.000000\n0.000000 0.000000 4.035334\nYb B\n1 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.666667 0.333333 0.500000 B\n0.333333 0.666667 0.500000 B\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Yb",
"B"
],
"chemical_system": "B-Yb",
"density": 9.048790366867241,
"density_atomic": 0.08398108924572575,
"volume": 35.72232781146841,
"volume_molar": 7.1708295451841835,
"formula_full": "Yb1 B2",
"formula_reduced": "YbB2",
"formula_anonymous": "AB2",
"energy": -15.53500011,
"energy_per_atom": -5.17833337,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.53500011,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005989,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:14.197000Z",
"spacegroup": 191
},
{
"id": "mp-4519",
"created_at": "2022-09-04T14:45:57.932016Z",
"structure_string": "K1 Pr1 O2\n1.0\n6.415361 -1.839738 0.000000\n6.415361 1.839738 0.000000\n5.887778 0.000000 3.142542\nK Pr O\n1 1 2\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 Pr\n0.769230 0.769230 0.769230 O\n0.230770 0.230770 0.230770 O\n",
"nsites": 4,
"nelements": 3,
"elements": [
"K",
"Pr",
"O"
],
"chemical_system": "K-O-Pr",
"density": 4.745768222924879,
"density_atomic": 0.05392272439681699,
"volume": 74.18022818290903,
"volume_molar": 11.16809439315993,
"formula_full": "K1 Pr1 O2",
"formula_reduced": "KPrO2",
"formula_anonymous": "ABC2",
"energy": -27.47747855,
"energy_per_atom": -6.8693696375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.10347855,
"band_gap": 3.6626,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0019132,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:12.067000Z",
"spacegroup": 166
},
{
"id": "mp-1201842",
"created_at": "2022-09-04T14:45:55.711347Z",
"structure_string": "K20 Ag4 S24 O36\n1.0\n10.946187 0.000000 0.000000\n0.000000 10.871931 0.000000\n0.000000 0.765383 14.166293\nK Ag S O\n20 4 24 36\ndirect\n0.041321 0.894497 0.828269 K\n0.541321 0.105503 0.671731 K\n0.958679 0.105503 0.171731 K\n0.458679 0.894497 0.328269 K\n0.914013 0.455945 0.837634 K\n0.414013 0.544055 0.662366 K\n0.085987 0.544055 0.162366 K\n0.585987 0.455945 0.337634 K\n0.749836 0.398878 0.599704 K\n0.249836 0.601122 0.900296 K\n0.250164 0.601122 0.400296 K\n0.750164 0.398878 0.099704 K\n0.810808 0.747869 0.264700 K\n0.310808 0.252131 0.235300 K\n0.189192 0.252131 0.735300 K\n0.689192 0.747869 0.764700 K\n0.729606 0.135029 0.419053 K\n0.229606 0.864971 0.080947 K\n0.270394 0.864971 0.580947 K\n0.770394 0.135029 0.919053 K\n0.905172 0.844474 0.541477 Ag\n0.405172 0.155526 0.958523 Ag\n0.094828 0.155526 0.458523 Ag\n0.594828 0.844474 0.041477 Ag\n0.973585 0.957350 0.381693 S\n0.473585 0.042650 0.118307 S\n0.026415 0.042650 0.618307 S\n0.526415 0.957350 0.881693 S\n0.664234 0.876972 0.543178 S\n0.164234 0.123028 0.956822 S\n0.335766 0.123028 0.456822 S\n0.835766 0.876972 0.043178 S\n0.929563 0.635643 0.626876 S\n0.429563 0.364357 0.873124 S\n0.070437 0.364357 0.373124 S\n0.570437 0.635643 0.126876 S\n0.121244 0.880478 0.316778 S\n0.621244 0.119522 0.183222 S\n0.878756 0.119522 0.683222 S\n0.378756 0.880478 0.816778 S\n0.590070 0.716841 0.498936 S\n0.090070 0.283159 0.001064 S\n0.409930 0.283159 0.501064 S\n0.909930 0.716841 0.998936 S\n0.107854 0.617824 0.667373 S\n0.607854 0.382176 0.832627 S\n0.892146 0.382176 0.332627 S\n0.392146 0.617824 0.167373 S\n0.164817 0.974033 0.244181 O\n0.664817 0.025967 0.255819 O\n0.835183 0.025967 0.755819 O\n0.335183 0.974033 0.744181 O\n0.078313 0.766912 0.273136 O\n0.578313 0.233088 0.226864 O\n0.921687 0.233088 0.726864 O\n0.421687 0.766912 0.773136 O\n0.215563 0.852720 0.389709 O\n0.715563 0.147280 0.110291 O\n0.784437 0.147280 0.610291 O\n0.284437 0.852720 0.889709 O\n0.454380 0.731382 0.499584 O\n0.954380 0.268618 0.000416 O\n0.545620 0.268618 0.500416 O\n0.045620 0.731382 0.999584 O\n0.633084 0.697744 0.401649 O\n0.133084 0.302256 0.098351 O\n0.366916 0.302256 0.598351 O\n0.866916 0.697744 0.901649 O\n0.626846 0.614603 0.566585 O\n0.126846 0.385397 0.933415 O\n0.373154 0.385397 0.433415 O\n0.873154 0.614603 0.066585 O\n0.121126 0.498642 0.723481 O\n0.621126 0.501358 0.776519 O\n0.878874 0.501358 0.276519 O\n0.378874 0.498642 0.223481 O\n0.187565 0.620714 0.582675 O\n0.687565 0.379286 0.917325 O\n0.812435 0.379286 0.417325 O\n0.312435 0.620714 0.082675 O\n0.139254 0.721704 0.726718 O\n0.639254 0.278296 0.773282 O\n0.860746 0.278296 0.273282 O\n0.360746 0.721704 0.226718 O\n",
"nsites": 84,
"nelements": 4,
"elements": [
"K",
"Ag",
"S",
"O"
],
"chemical_system": "Ag-K-O-S",
"density": 2.520517651831153,
"density_atomic": 0.049825712233057026,
"volume": 1685.876553195961,
"volume_molar": 12.086411794440124,
"formula_full": "K20 Ag4 S24 O36",
"formula_reduced": "K5Ag(S2O3)3",
"formula_anonymous": "AB5C6D9",
"energy": -454.49561793,
"energy_per_atom": -5.410662118214286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -429.76361793,
"band_gap": 3.1632,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.4e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:17.859000Z",
"spacegroup": 14
},
{
"id": "mp-1193552",
"created_at": "2022-09-04T14:45:56.801706Z",
"structure_string": "Ni2 H8 N4 O16\n1.0\n5.912025 0.000000 -0.092165\n0.000000 6.253989 0.000000\n-0.004851 0.000000 8.559188\nNi H N O\n2 8 4 16\ndirect\n0.000000 0.500000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.395924 0.699982 0.997796 H\n0.604076 0.199982 0.502204 H\n0.604076 0.300018 0.002204 H\n0.395924 0.800018 0.497796 H\n0.232370 0.803142 0.116582 H\n0.767630 0.303142 0.383418 H\n0.767630 0.196858 0.883418 H\n0.232370 0.696858 0.616582 H\n0.238299 0.169829 0.795217 N\n0.761701 0.669829 0.704783 N\n0.761701 0.830171 0.204783 N\n0.238299 0.330171 0.295217 N\n0.047586 0.135947 0.728041 O\n0.952414 0.635947 0.771959 O\n0.952414 0.864053 0.271959 O\n0.047586 0.364053 0.228041 O\n0.416350 0.092164 0.747106 O\n0.583650 0.592164 0.752894 O\n0.583650 0.907836 0.252894 O\n0.416350 0.407836 0.247106 O\n0.243504 0.288464 0.918150 O\n0.756496 0.788464 0.581850 O\n0.756496 0.711536 0.081850 O\n0.243504 0.211536 0.418150 O\n0.236631 0.736896 0.012792 O\n0.763369 0.236896 0.487208 O\n0.763369 0.263104 0.987208 O\n0.236631 0.763104 0.512792 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Ni",
"H",
"N",
"O"
],
"chemical_system": "H-N-Ni-O",
"density": 2.2954762739773633,
"density_atomic": 0.09479799486308728,
"volume": 316.46238977235464,
"volume_molar": 6.352603521517014,
"formula_full": "Ni2 H8 N4 O16",
"formula_reduced": "NiH4(NO4)2",
"formula_anonymous": "AB2C4D8",
"energy": -183.08244951,
"energy_per_atom": -6.1027483170000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -167.00844951,
"band_gap": 3.2376,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.0004457,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:13.946000Z",
"spacegroup": 14
}
]
}