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=10260",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_theoretical&page=10258",
"results": [
{
"id": "mp-1192588",
"created_at": "2022-09-04T14:42:24.260269Z",
"structure_string": "P4 W4 O20\n1.0\n5.435373 0.000000 0.000000\n0.000000 6.664132 0.000000\n0.000000 0.000000 11.460789\nP W O\n4 4 20\ndirect\n0.750000 0.972231 0.155810 P\n0.250000 0.027769 0.844190 P\n0.750000 0.527769 0.655810 P\n0.250000 0.472231 0.344190 P\n0.750000 0.328042 0.938294 W\n0.250000 0.671958 0.061706 W\n0.750000 0.171958 0.438294 W\n0.250000 0.828042 0.561706 W\n0.750000 0.329065 0.588572 O\n0.250000 0.670935 0.411428 O\n0.750000 0.170935 0.088572 O\n0.250000 0.829065 0.911428 O\n0.750000 0.008707 0.287736 O\n0.250000 0.991293 0.712264 O\n0.750000 0.491293 0.787736 O\n0.250000 0.508707 0.212264 O\n0.482788 0.349110 0.373463 O\n0.982788 0.650890 0.626537 O\n0.517212 0.650890 0.626537 O\n0.017212 0.349110 0.373463 O\n0.517212 0.849110 0.126537 O\n0.017212 0.150890 0.873463 O\n0.482788 0.150890 0.873463 O\n0.982788 0.849110 0.126537 O\n0.500000 0.000000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.000000 0.500000 0.000000 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"P",
"W",
"O"
],
"chemical_system": "O-P-W",
"density": 4.716990065968033,
"density_atomic": 0.06744823211514399,
"volume": 415.13319359060307,
"volume_molar": 8.928537592681936,
"formula_full": "P4 W4 O20",
"formula_reduced": "PWO5",
"formula_anonymous": "ABC5",
"energy": -239.90635346,
"energy_per_atom": -8.568084052142856,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -208.41435346,
"band_gap": 0.6597999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9999588,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:43.796000Z",
"spacegroup": 62
},
{
"id": "mp-20512",
"created_at": "2022-09-04T14:42:28.022945Z",
"structure_string": "Fe2 Sn2\n1.0\n2.043051 -3.538669 0.000000\n2.043051 3.538669 0.000000\n0.000000 0.000000 5.112719\nFe Sn\n2 2\ndirect\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.333333 0.666667 0.250000 Sn\n0.666667 0.333333 0.750000 Sn\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Fe",
"Sn"
],
"chemical_system": "Fe-Sn",
"density": 7.841701693890062,
"density_atomic": 0.05410768114904292,
"volume": 73.92665727037452,
"volume_molar": 11.12991839996182,
"formula_full": "Fe2 Sn2",
"formula_reduced": "FeSn",
"formula_anonymous": "AB",
"energy": -24.22271285,
"energy_per_atom": -6.0556782125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.22271285,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.8261576,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:46.855000Z",
"spacegroup": 194
},
{
"id": "mp-8222",
"created_at": "2022-09-04T14:42:28.024617Z",
"structure_string": "Ag1 O1\n1.0\n0.000000 2.533520 2.533520\n2.533520 0.000000 2.533520\n2.533520 2.533520 0.000000\nAg O\n1 1\ndirect\n0.000000 0.000000 0.000000 Ag\n0.250000 0.250000 0.250000 O\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Ag",
"O"
],
"chemical_system": "Ag-O",
"density": 6.3241740485333695,
"density_atomic": 0.061493185181869046,
"volume": 32.52392918150042,
"volume_molar": 9.793183979963358,
"formula_full": "Ag1 O1",
"formula_reduced": "AgO",
"formula_anonymous": "AB",
"energy": -8.05769493,
"energy_per_atom": -4.028847465,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -7.37069493,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2354905,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:50.033000Z",
"spacegroup": 216
},
{
"id": "mp-637736",
"created_at": "2022-09-04T14:42:40.511587Z",
"structure_string": "Zr6 Ge6 Ru6\n1.0\n-3.413540 3.767897 5.875737\n3.413540 -3.767897 5.875737\n3.413540 3.767897 -5.875737\nZr Ge Ru\n6 6 6\ndirect\n0.530296 0.508388 0.478092 Zr\n0.053123 0.505746 0.952623 Zr\n0.251739 0.087611 0.335873 Zr\n0.748261 0.084134 0.835873 Zr\n0.946877 0.899500 0.452623 Zr\n0.469704 0.947796 0.978092 Zr\n0.327900 0.837354 0.499805 Ge\n0.724679 0.471786 0.247107 Ge\n0.837550 0.837354 0.009455 Ge\n0.275321 0.522428 0.747107 Ge\n0.162450 0.171905 0.999805 Ge\n0.672100 0.171905 0.509455 Ge\n0.651078 0.502841 0.908201 Ru\n0.000000 0.747082 0.747082 Ru\n0.905360 0.257123 0.408201 Ru\n0.094640 0.502841 0.351762 Ru\n0.500000 0.747082 0.247082 Ru\n0.348922 0.257123 0.851762 Ru\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Zr",
"Ge",
"Ru"
],
"chemical_system": "Ge-Ru-Zr",
"density": 8.731958964155762,
"density_atomic": 0.05954511615443327,
"volume": 302.2917942307156,
"volume_molar": 10.113576308057361,
"formula_full": "Zr6 Ge6 Ru6",
"formula_reduced": "ZrGeRu",
"formula_anonymous": "ABC",
"energy": -148.89627503,
"energy_per_atom": -8.272015279444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -148.89627503,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.52e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:54.765000Z",
"spacegroup": 46
},
{
"id": "mp-1746",
"created_at": "2022-09-04T14:42:38.739350Z",
"structure_string": "Mg4 F8\n1.0\n5.012339 0.000000 0.000000\n0.000000 5.012339 0.000000\n0.000000 0.000000 5.012339\nMg F\n4 8\ndirect\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.339927 0.160073 0.839927 F\n0.160073 0.839927 0.339927 F\n0.839927 0.339927 0.160073 F\n0.660073 0.660073 0.660073 F\n0.339927 0.339927 0.339927 F\n0.160073 0.660073 0.839927 F\n0.839927 0.160073 0.660073 F\n0.660073 0.839927 0.160073 F\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Mg",
"F"
],
"chemical_system": "F-Mg",
"density": 3.2861578414841595,
"density_atomic": 0.09529276708661025,
"volume": 125.92771064243911,
"volume_molar": 6.319619992277652,
"formula_full": "Mg4 F8",
"formula_reduced": "MgF2",
"formula_anonymous": "AB2",
"energy": -66.85297455,
"energy_per_atom": -5.5710812125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.15697455,
"band_gap": 6.7527,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001223,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:50.980000Z",
"spacegroup": 205
},
{
"id": "mp-574580",
"created_at": "2022-09-04T14:42:28.042566Z",
"structure_string": "Tl16 Pd12 Cl40\n1.0\n-8.227694 8.227694 7.164252\n8.227694 -8.227694 7.164252\n8.227694 8.227694 -7.164252\nTl Pd Cl\n16 12 40\ndirect\n0.882749 0.875000 0.507749 Tl\n0.625000 0.117251 0.992251 Tl\n0.108034 0.608034 0.500000 Tl\n0.141966 0.141966 0.000000 Tl\n0.398780 0.595478 0.291868 Tl\n0.356912 0.053610 0.208132 Tl\n0.893088 0.601220 0.196699 Tl\n0.367251 0.375000 0.492251 Tl\n0.858034 0.858034 0.000000 Tl\n0.946390 0.154522 0.303301 Tl\n0.303610 0.106912 0.708132 Tl\n0.845478 0.148780 0.791868 Tl\n0.404522 0.696390 0.803301 Tl\n0.125000 0.632749 0.007749 Tl\n0.851220 0.643088 0.696699 Tl\n0.391966 0.891966 0.500000 Tl\n0.625000 0.773689 0.648689 Pd\n0.226311 0.875000 0.851311 Pd\n0.494634 0.374457 0.092486 Pd\n0.652148 0.031971 0.407514 Pd\n0.023689 0.375000 0.148689 Pd\n0.597852 0.505366 0.879823 Pd\n0.968029 0.375543 0.620177 Pd\n0.755366 0.347852 0.379823 Pd\n0.125000 0.976311 0.351311 Pd\n0.281971 0.402148 0.907514 Pd\n0.624457 0.244634 0.592486 Pd\n0.625543 0.718029 0.120177 Pd\n0.882200 0.375000 0.007200 Cl\n0.112060 0.400827 0.552160 Cl\n0.650827 0.862060 0.052160 Cl\n0.125000 0.834247 0.209247 Cl\n0.594462 0.387080 0.977467 Cl\n0.866995 0.159613 0.522533 Cl\n0.344727 0.893724 0.753681 Cl\n0.165753 0.375000 0.290753 Cl\n0.391134 0.161174 0.995533 Cl\n0.106276 0.859957 0.451003 Cl\n0.383005 0.405538 0.792618 Cl\n0.841046 0.890043 0.746319 Cl\n0.125000 0.117800 0.492800 Cl\n0.401333 0.349173 0.211234 Cl\n0.858866 0.354399 0.270040 Cl\n0.084359 0.588826 0.729960 Cl\n0.637080 0.344462 0.477467 Cl\n0.809900 0.598667 0.947840 Cl\n0.367800 0.875000 0.992800 Cl\n0.140043 0.591046 0.246319 Cl\n0.440100 0.887940 0.288766 Cl\n0.109957 0.856276 0.951003 Cl\n0.840387 0.362920 0.707382 Cl\n0.165641 0.395601 0.004467 Cl\n0.408954 0.655273 0.548997 Cl\n0.838826 0.834359 0.229960 Cl\n0.143724 0.094727 0.253681 Cl\n0.625000 0.915753 0.790753 Cl\n0.905273 0.158954 0.048997 Cl\n0.411174 0.141134 0.495533 Cl\n0.599173 0.151333 0.711234 Cl\n0.604399 0.608866 0.770040 Cl\n0.612920 0.590387 0.207382 Cl\n0.409613 0.616995 0.022533 Cl\n0.084247 0.875000 0.709247 Cl\n0.137940 0.190100 0.788766 Cl\n0.625000 0.632200 0.507200 Cl\n0.645601 0.915641 0.504467 Cl\n0.848667 0.559900 0.447840 Cl\n0.655538 0.133005 0.292618 Cl\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Tl",
"Pd",
"Cl"
],
"chemical_system": "Cl-Pd-Tl",
"density": 5.106152195792845,
"density_atomic": 0.03505272657774385,
"volume": 1939.9346823757633,
"volume_molar": 17.180234885989318,
"formula_full": "Tl16 Pd12 Cl40",
"formula_reduced": "Tl4Pd3Cl10",
"formula_anonymous": "A3B4C10",
"energy": -249.48951895,
"energy_per_atom": -3.668963513970588,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -224.92951895,
"band_gap": 1.1367,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0017046,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:47.973000Z",
"spacegroup": 122
},
{
"id": "mp-1106070",
"created_at": "2022-09-04T14:42:24.106044Z",
"structure_string": "Dy2 Co17\n1.0\n4.152028 2.397175 4.045639\n-4.152028 2.397175 4.045639\n0.000000 -4.794349 4.045639\nDy Co\n2 17\ndirect\n0.656104 0.656104 0.656104 Dy\n0.343896 0.343896 0.343896 Dy\n0.000000 0.000000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.288500 0.711500 0.000000 Co\n0.711500 0.000000 0.288500 Co\n0.000000 0.288500 0.711500 Co\n0.288500 0.000000 0.711500 Co\n0.000000 0.711500 0.288500 Co\n0.711500 0.288500 0.000000 Co\n0.345965 0.345965 0.849579 Co\n0.345965 0.849579 0.345965 Co\n0.849579 0.345965 0.345965 Co\n0.654035 0.654035 0.150421 Co\n0.654035 0.150421 0.654035 Co\n0.150421 0.654035 0.654035 Co\n0.903259 0.903259 0.903259 Co\n0.096741 0.096741 0.096741 Co\n",
"nsites": 19,
"nelements": 2,
"elements": [
"Dy",
"Co"
],
"chemical_system": "Co-Dy",
"density": 9.119631311780802,
"density_atomic": 0.0786421304652167,
"volume": 241.60077922105216,
"volume_molar": 7.657652106288732,
"formula_full": "Dy2 Co17",
"formula_reduced": "Dy2Co17",
"formula_anonymous": "A2B17",
"energy": -131.92440983,
"energy_per_atom": -6.943389991052632,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -131.92440983,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 25.6207405,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:42.916000Z",
"spacegroup": 166
},
{
"id": "mp-1193017",
"created_at": "2022-09-04T14:42:39.862505Z",
"structure_string": "Gd6 Zn23\n1.0\n0.000000 6.455964 6.455964\n6.455964 0.000000 6.455964\n6.455964 6.455964 0.000000\nGd Zn\n6 23\ndirect\n0.707914 0.707914 0.292086 Gd\n0.292086 0.707914 0.292086 Gd\n0.707914 0.292086 0.292086 Gd\n0.292086 0.292086 0.707914 Gd\n0.707914 0.292086 0.707914 Gd\n0.292086 0.707914 0.707914 Gd\n0.000000 0.000000 0.000000 Zn\n0.000000 0.000000 0.500000 Zn\n0.500000 0.000000 0.500000 Zn\n0.000000 0.500000 0.500000 Zn\n0.500000 0.500000 0.000000 Zn\n0.000000 0.500000 0.000000 Zn\n0.500000 0.000000 0.000000 Zn\n0.877090 0.877090 0.368731 Zn\n0.877090 0.368731 0.877090 Zn\n0.368731 0.877090 0.877090 Zn\n0.877090 0.877090 0.877090 Zn\n0.122910 0.122910 0.631269 Zn\n0.122910 0.631269 0.122910 Zn\n0.631269 0.122910 0.122910 Zn\n0.122910 0.122910 0.122910 Zn\n0.672159 0.672159 0.983524 Zn\n0.672159 0.983524 0.672159 Zn\n0.983524 0.672159 0.672159 Zn\n0.672159 0.672159 0.672159 Zn\n0.327841 0.327841 0.016476 Zn\n0.327841 0.016476 0.327841 Zn\n0.016476 0.327841 0.327841 Zn\n0.327841 0.327841 0.327841 Zn\n",
"nsites": 29,
"nelements": 2,
"elements": [
"Gd",
"Zn"
],
"chemical_system": "Gd-Zn",
"density": 7.553195331862052,
"density_atomic": 0.05388708636672276,
"volume": 538.1623308160257,
"volume_molar": 11.175480372082044,
"formula_full": "Gd6 Zn23",
"formula_reduced": "Gd6Zn23",
"formula_anonymous": "A6B23",
"energy": -122.38559459,
"energy_per_atom": -4.2201929168965515,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -122.38559459,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 42.8714678,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:48.289000Z",
"spacegroup": 225
},
{
"id": "mp-542486",
"created_at": "2022-09-04T14:42:24.107137Z",
"structure_string": "Sc12 Si16 Ni8\n1.0\n3.988472 0.000000 0.000000\n0.000000 11.673431 0.000000\n0.000000 0.000000 11.951617\nSc Si Ni\n12 16 8\ndirect\n0.750000 0.980444 0.813510 Sc\n0.250000 0.019556 0.186490 Sc\n0.750000 0.480444 0.686490 Sc\n0.250000 0.519556 0.313510 Sc\n0.750000 0.752683 0.651144 Sc\n0.250000 0.247317 0.348856 Sc\n0.750000 0.252683 0.848856 Sc\n0.250000 0.747317 0.151144 Sc\n0.750000 0.695770 0.920008 Sc\n0.250000 0.304230 0.079992 Sc\n0.750000 0.195770 0.579992 Sc\n0.250000 0.804230 0.420008 Sc\n0.750000 0.941637 0.532255 Si\n0.250000 0.058363 0.467745 Si\n0.750000 0.441637 0.967745 Si\n0.250000 0.558363 0.032255 Si\n0.750000 0.892101 0.063798 Si\n0.250000 0.107899 0.936202 Si\n0.750000 0.392101 0.436202 Si\n0.250000 0.607899 0.563798 Si\n0.750000 0.877777 0.266838 Si\n0.250000 0.122223 0.733162 Si\n0.750000 0.377777 0.233162 Si\n0.250000 0.622223 0.766838 Si\n0.750000 0.673563 0.297670 Si\n0.250000 0.326437 0.702330 Si\n0.750000 0.173563 0.202330 Si\n0.250000 0.826437 0.797670 Si\n0.750000 0.550514 0.134293 Ni\n0.250000 0.449486 0.865707 Ni\n0.750000 0.050514 0.365707 Ni\n0.250000 0.949486 0.634293 Ni\n0.750000 0.590919 0.472649 Ni\n0.250000 0.409081 0.527351 Ni\n0.750000 0.090919 0.027351 Ni\n0.250000 0.909081 0.972649 Ni\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Sc",
"Si",
"Ni"
],
"chemical_system": "Ni-Sc-Si",
"density": 4.3520100684338665,
"density_atomic": 0.06469500716016882,
"volume": 556.4571607647081,
"volume_molar": 9.30850930287506,
"formula_full": "Sc12 Si16 Ni8",
"formula_reduced": "Sc3(Si2Ni)2",
"formula_anonymous": "A2B3C4",
"energy": -238.20542989,
"energy_per_atom": -6.616817496944445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -239.34142989,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004734,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:45.633000Z",
"spacegroup": 62
},
{
"id": "mp-630511",
"created_at": "2022-09-04T14:42:24.108097Z",
"structure_string": "Ca4 Fe2 Cl2 O6\n1.0\n3.901417 0.000000 0.000000\n0.000000 3.901417 0.000000\n0.000000 0.000000 13.680393\nCa Fe Cl O\n4 2 2 6\ndirect\n0.000000 0.500000 0.340620 Ca\n0.000000 0.500000 0.094292 Ca\n0.500000 0.000000 0.905708 Ca\n0.500000 0.000000 0.659380 Ca\n0.000000 0.500000 0.790996 Fe\n0.500000 0.000000 0.209004 Fe\n0.000000 0.500000 0.576090 Cl\n0.500000 0.000000 0.423910 Cl\n0.500000 0.500000 0.766645 O\n0.500000 0.000000 0.068672 O\n0.000000 0.500000 0.931328 O\n0.500000 0.500000 0.233355 O\n0.000000 0.000000 0.766645 O\n0.000000 0.000000 0.233355 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Ca",
"Fe",
"Cl",
"O"
],
"chemical_system": "Ca-Cl-Fe-O",
"density": 3.5000618139352815,
"density_atomic": 0.06723334486349318,
"volume": 208.23000891038242,
"volume_molar": 8.957074457959838,
"formula_full": "Ca4 Fe2 Cl2 O6",
"formula_reduced": "Ca2FeClO3",
"formula_anonymous": "ABC2D3",
"energy": -94.91762146,
"energy_per_atom": -6.779830104285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.05562146,
"band_gap": 0.5775000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 10.0000001,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:43.786000Z",
"spacegroup": 129
},
{
"id": "mp-556243",
"created_at": "2022-09-04T14:42:40.544665Z",
"structure_string": "Ca2 V4 P4 O20\n1.0\n0.000000 5.888062 8.034104\n3.653501 0.000000 8.034104\n3.653501 5.888062 0.000000\nCa V P O\n2 4 4 20\ndirect\n0.500758 0.999242 0.999242 Ca\n0.250758 0.749242 0.749242 Ca\n0.876548 0.383686 0.395238 V\n0.344529 0.395238 0.383686 V\n0.866314 0.373452 0.905471 V\n0.854762 0.905471 0.373452 V\n0.038598 0.545830 0.962196 P\n0.704170 0.211402 0.796624 P\n0.453376 0.962196 0.545830 P\n0.287804 0.796624 0.211402 P\n0.580163 0.721470 0.447923 O\n0.658273 0.172596 0.339817 O\n0.316077 0.652440 0.393665 O\n0.802077 0.999557 0.669837 O\n0.216891 0.079631 0.758459 O\n0.419813 0.107666 0.364341 O\n0.077404 0.591727 0.420686 O\n0.829314 0.339817 0.172596 O\n0.910183 0.420686 0.591727 O\n0.170369 0.033109 0.304981 O\n0.250443 0.447923 0.721470 O\n0.491541 0.304981 0.033109 O\n0.945019 0.758459 0.079631 O\n0.142334 0.830187 0.141820 O\n0.108180 0.364341 0.107666 O\n0.885659 0.141820 0.830187 O\n0.856335 0.612182 0.933923 O\n0.637818 0.393665 0.652440 O\n0.528530 0.669837 0.999557 O\n0.597560 0.933923 0.612182 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Ca",
"V",
"P",
"O"
],
"chemical_system": "Ca-O-P-V",
"density": 3.4963516917998136,
"density_atomic": 0.0867905028947764,
"volume": 345.6599397329404,
"volume_molar": 6.938709373882946,
"formula_full": "Ca2 V4 P4 O20",
"formula_reduced": "CaV2(PO5)2",
"formula_anonymous": "AB2C2D10",
"energy": -245.28065902000003,
"energy_per_atom": -8.176021967333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -224.74065902,
"band_gap": 1.8731,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0003413,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:51.098000Z",
"spacegroup": 43
},
{
"id": "mp-541112",
"created_at": "2022-09-04T14:42:28.061566Z",
"structure_string": "Zr4 I16\n1.0\n8.650090 0.000000 0.000000\n0.387700 8.712379 0.000000\n2.273289 0.100153 27.498419\nZr I\n4 16\ndirect\n0.875398 0.152181 0.059002 Zr\n0.124602 0.847819 0.940998 Zr\n0.611437 0.862514 0.173434 Zr\n0.388563 0.137486 0.826566 Zr\n0.118710 0.887730 0.045848 I\n0.881290 0.112270 0.954152 I\n0.652086 0.886639 0.068907 I\n0.347914 0.113361 0.931093 I\n0.871082 0.092625 0.162397 I\n0.128918 0.907375 0.837603 I\n0.804778 0.682884 0.224623 I\n0.195222 0.317116 0.775377 I\n0.105412 0.354749 0.062062 I\n0.894588 0.645251 0.937938 I\n0.625172 0.353082 0.056444 I\n0.374828 0.646918 0.943556 I\n0.438206 0.077309 0.227121 I\n0.561794 0.922691 0.772879 I\n0.389008 0.655969 0.161709 I\n0.610992 0.344031 0.838291 I\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Zr",
"I"
],
"chemical_system": "I-Zr",
"density": 1.9193586890886043,
"density_atomic": 0.00965083487365235,
"volume": 2072.3595690774696,
"volume_molar": 62.40020515158733,
"formula_full": "Zr4 I16",
"formula_reduced": "ZrI4",
"formula_anonymous": "AB4",
"energy": -82.67156800000001,
"energy_per_atom": -4.1335784,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.607568,
"band_gap": 2.0575,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:50.528000Z",
"spacegroup": 2
}
]
}