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=-decomposes_to&page=2",
"previous": null,
"results": [
{
"id": "mp-32635",
"created_at": "2022-09-04T14:41:05.961081Z",
"structure_string": "Sr24 P16\n1.0\n-4.688858 4.688858 14.023294\n4.688858 -4.688858 14.023294\n4.688858 4.688858 -14.023294\nSr P\n24 16\ndirect\n0.694910 0.823120 0.739646 Sr\n0.378034 0.627577 0.134101 Sr\n0.256524 0.622423 0.250457 Sr\n0.493476 0.243934 0.865899 Sr\n0.371966 0.006066 0.749543 Sr\n0.083474 0.955263 0.260354 Sr\n0.055090 0.294737 0.628210 Sr\n0.065324 0.150671 0.754789 Sr\n0.689464 0.934676 0.085346 Sr\n0.666526 0.426880 0.371790 Sr\n0.573120 0.944910 0.239646 Sr\n0.849329 0.604118 0.914654 Sr\n0.705263 0.333474 0.760354 Sr\n0.395882 0.310536 0.245211 Sr\n0.377577 0.628034 0.634101 Sr\n0.372423 0.506524 0.750457 Sr\n0.044737 0.305090 0.128210 Sr\n0.993934 0.743476 0.365899 Sr\n0.900671 0.315324 0.254789 Sr\n0.176880 0.916526 0.871790 Sr\n0.060536 0.645882 0.745211 Sr\n0.756066 0.621966 0.249543 Sr\n0.684676 0.939464 0.585346 Sr\n0.354118 0.099329 0.414654 Sr\n0.413761 0.913761 0.500000 P\n0.996067 0.625000 0.871067 P\n0.336239 0.336239 0.000000 P\n0.026626 0.935257 0.386978 P\n0.548279 0.639647 0.613022 P\n0.753933 0.125000 0.128933 P\n0.360353 0.973374 0.908631 P\n0.375000 0.246067 0.371067 P\n0.663761 0.663761 0.000000 P\n0.064743 0.451721 0.091369 P\n0.875000 0.003933 0.628933 P\n0.086239 0.586239 0.500000 P\n0.685257 0.276626 0.886978 P\n0.723374 0.610353 0.408631 P\n0.201721 0.314743 0.591369 P\n0.389647 0.798279 0.113022 P\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Sr",
"P"
],
"chemical_system": "P-Sr",
"density": 3.498814952203101,
"density_atomic": 0.03243514171586926,
"volume": 1233.2303139107157,
"volume_molar": 18.566716349673293,
"formula_full": "Sr24 P16",
"formula_reduced": "Sr3P2",
"formula_anonymous": "A2B3",
"energy": -168.81479675000003,
"energy_per_atom": -4.22036991875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -168.81479675000003,
"band_gap": 0.3946,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005486,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:12.589000Z",
"spacegroup": 122
},
{
"id": "mp-1218701",
"created_at": "2022-09-04T14:41:05.962425Z",
"structure_string": "Sr6 V6 Bi2 O24\n1.0\n8.712220 5.024703 0.000000\n-8.712220 5.024703 0.000000\n0.000000 3.439868 6.575136\nSr V Bi O\n6 6 2 24\ndirect\n0.807994 0.807994 0.602336 Sr\n0.451781 0.133278 0.594445 Sr\n0.133278 0.451781 0.594445 Sr\n0.866722 0.548219 0.405555 Sr\n0.548219 0.866722 0.405555 Sr\n0.192006 0.192006 0.397664 Sr\n0.925052 0.262665 0.210477 V\n0.596427 0.596427 0.209523 V\n0.262665 0.925052 0.210477 V\n0.737335 0.074948 0.789523 V\n0.403573 0.403573 0.790477 V\n0.074948 0.737335 0.789523 V\n0.672537 0.327463 0.000000 Bi\n0.327463 0.672537 0.000000 Bi\n0.733050 0.243177 0.295213 O\n0.400091 0.569789 0.259960 O\n0.065799 0.879390 0.324477 O\n0.879390 0.065799 0.324477 O\n0.569789 0.400091 0.259960 O\n0.243177 0.733050 0.295213 O\n0.076658 0.412810 0.274084 O\n0.693320 0.693320 0.351789 O\n0.412810 0.076658 0.274084 O\n0.934201 0.120610 0.675523 O\n0.599909 0.430211 0.740040 O\n0.266950 0.756823 0.704787 O\n0.756823 0.266950 0.704787 O\n0.430211 0.599909 0.740040 O\n0.120610 0.934201 0.675523 O\n0.587190 0.923342 0.725916 O\n0.306680 0.306680 0.648211 O\n0.923342 0.587190 0.725916 O\n0.710614 0.710614 0.957637 O\n0.341803 0.001526 0.952641 O\n0.001526 0.341803 0.952641 O\n0.998474 0.658197 0.047359 O\n0.658197 0.998474 0.047359 O\n0.289386 0.289386 0.042363 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Sr",
"V",
"Bi",
"O"
],
"chemical_system": "Bi-O-Sr-V",
"density": 4.711348043870033,
"density_atomic": 0.06600998446319394,
"volume": 575.6704884726669,
"volume_molar": 9.123075560421993,
"formula_full": "Sr6 V6 Bi2 O24",
"formula_reduced": "Sr3V3BiO12",
"formula_anonymous": "AB3C3D12",
"energy": -292.95101561,
"energy_per_atom": -7.709237252894737,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -266.26301561,
"band_gap": 2.9198000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0082134,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:13.662000Z",
"spacegroup": 12
},
{
"id": "mp-581595",
"created_at": "2022-09-04T14:41:05.966086Z",
"structure_string": "Pu26 Zn116\n1.0\n14.470729 0.000000 0.000000\n-7.235365 12.532020 0.000000\n0.000000 0.000000 13.964823\nPu Zn\n26 116\ndirect\n0.409540 0.204770 0.552779 Pu\n0.458429 0.541571 0.750000 Pu\n0.874609 0.749219 0.250000 Pu\n0.083143 0.541571 0.750000 Pu\n0.795230 0.590460 0.947221 Pu\n0.795230 0.204770 0.552779 Pu\n0.458429 0.916857 0.750000 Pu\n0.795230 0.204770 0.947221 Pu\n0.795230 0.590460 0.552779 Pu\n0.916857 0.458429 0.250000 Pu\n0.125391 0.874609 0.750000 Pu\n0.874609 0.125391 0.250000 Pu\n0.590460 0.795230 0.052779 Pu\n0.204770 0.409540 0.052779 Pu\n0.590460 0.795230 0.447221 Pu\n0.204770 0.795230 0.447221 Pu\n0.000000 0.000000 0.000000 Pu\n0.541571 0.083143 0.250000 Pu\n0.250781 0.125391 0.250000 Pu\n0.749219 0.874609 0.750000 Pu\n0.204770 0.409540 0.447221 Pu\n0.409540 0.204770 0.947221 Pu\n0.125391 0.250781 0.750000 Pu\n0.000000 0.000000 0.500000 Pu\n0.204770 0.795230 0.052779 Pu\n0.541571 0.458429 0.250000 Pu\n0.471469 0.235735 0.158588 Zn\n1.000000 0.200443 0.000000 Zn\n0.634865 0.964330 0.602081 Zn\n0.365135 0.329464 0.397919 Zn\n0.601373 0.398627 0.051214 Zn\n0.634865 0.670536 0.897919 Zn\n0.964330 0.634865 0.102081 Zn\n0.202745 0.601373 0.948786 Zn\n0.095081 0.904919 0.344325 Zn\n0.564131 0.128262 0.643623 Zn\n0.809838 0.904919 0.344325 Zn\n0.730761 0.269239 0.750000 Zn\n0.435869 0.871738 0.356377 Zn\n0.329464 0.365135 0.897919 Zn\n0.035670 0.670536 0.897919 Zn\n0.528531 0.764265 0.841412 Zn\n0.799557 0.799557 0.000000 Zn\n0.365135 0.035670 0.397919 Zn\n0.904919 0.809838 0.655675 Zn\n0.916032 0.635383 0.750000 Zn\n0.200443 0.200443 0.500000 Zn\n0.000000 0.000000 0.750000 Zn\n0.670536 0.035670 0.102081 Zn\n0.601373 0.398627 0.448786 Zn\n0.235735 0.471469 0.841412 Zn\n0.764265 0.528531 0.341412 Zn\n0.764265 0.528531 0.158588 Zn\n0.964330 0.329464 0.102081 Zn\n0.280649 0.916032 0.250000 Zn\n0.471469 0.235735 0.341412 Zn\n0.035670 0.365135 0.602081 Zn\n0.333333 0.666667 0.750000 Zn\n0.904919 0.809838 0.844325 Zn\n0.035670 0.365135 0.897919 Zn\n0.799557 0.000000 0.000000 Zn\n0.670536 0.035670 0.397919 Zn\n0.365135 0.035670 0.102081 Zn\n0.364617 0.083968 0.750000 Zn\n0.916032 0.280649 0.750000 Zn\n0.000000 0.799557 0.000000 Zn\n0.435869 0.564131 0.143623 Zn\n0.128262 0.564131 0.356377 Zn\n0.719351 0.083968 0.750000 Zn\n0.095081 0.190162 0.155675 Zn\n0.035670 0.670536 0.602081 Zn\n0.329464 0.365135 0.602081 Zn\n0.564131 0.128262 0.856377 Zn\n0.634865 0.670536 0.602081 Zn\n0.365135 0.329464 0.102081 Zn\n0.435869 0.564131 0.356377 Zn\n0.500000 0.000000 0.500000 Zn\n0.601373 0.202745 0.051214 Zn\n0.797255 0.398627 0.448786 Zn\n0.730761 0.461523 0.750000 Zn\n0.398627 0.797255 0.948786 Zn\n0.666667 0.333333 0.903818 Zn\n0.670536 0.634865 0.102081 Zn\n0.764265 0.235735 0.158588 Zn\n0.280649 0.364617 0.250000 Zn\n0.398627 0.601373 0.551214 Zn\n0.000000 0.000000 0.250000 Zn\n0.202745 0.601373 0.551214 Zn\n0.764265 0.235735 0.341412 Zn\n0.809838 0.904919 0.155675 Zn\n0.329464 0.964330 0.897919 Zn\n0.871738 0.435869 0.856377 Zn\n0.128262 0.564131 0.143623 Zn\n0.964330 0.329464 0.397919 Zn\n0.635383 0.719351 0.250000 Zn\n0.564131 0.435869 0.856377 Zn\n0.904919 0.095081 0.655675 Zn\n0.799557 0.799557 0.500000 Zn\n0.000000 0.500000 0.000000 Zn\n0.190162 0.095081 0.655675 Zn\n0.200443 0.200443 0.000000 Zn\n0.200443 0.000000 0.500000 Zn\n0.083968 0.364617 0.250000 Zn\n0.670536 0.634865 0.397919 Zn\n0.528531 0.764265 0.658588 Zn\n0.797255 0.398627 0.051214 Zn\n1.000000 0.200443 0.500000 Zn\n0.601373 0.202745 0.448786 Zn\n0.235735 0.764265 0.841412 Zn\n0.666667 0.333333 0.250000 Zn\n0.435869 0.871738 0.143623 Zn\n0.000000 0.500000 0.500000 Zn\n0.500000 0.500000 0.000000 Zn\n0.235735 0.764265 0.658588 Zn\n0.333333 0.666667 0.403818 Zn\n0.200443 0.000000 0.000000 Zn\n0.083968 0.719351 0.250000 Zn\n0.000000 0.799557 0.500000 Zn\n0.634865 0.964330 0.897919 Zn\n0.500000 0.500000 0.500000 Zn\n0.190162 0.095081 0.844325 Zn\n0.538477 0.269239 0.750000 Zn\n0.095081 0.904919 0.155675 Zn\n0.719351 0.635383 0.750000 Zn\n0.564131 0.435869 0.643623 Zn\n0.364617 0.280649 0.750000 Zn\n0.269239 0.730761 0.250000 Zn\n0.964330 0.634865 0.397919 Zn\n0.333333 0.666667 0.096182 Zn\n0.269239 0.538477 0.250000 Zn\n0.799557 0.000000 0.500000 Zn\n0.635383 0.916032 0.250000 Zn\n0.500000 0.000000 0.000000 Zn\n0.871738 0.435869 0.643623 Zn\n0.329464 0.964330 0.602081 Zn\n0.095081 0.190162 0.344325 Zn\n0.398627 0.601373 0.948786 Zn\n0.904919 0.095081 0.844325 Zn\n0.235735 0.471469 0.658588 Zn\n0.666667 0.333333 0.596182 Zn\n0.398627 0.797255 0.551214 Zn\n0.461523 0.730761 0.250000 Zn\n",
"nsites": 142,
"nelements": 2,
"elements": [
"Pu",
"Zn"
],
"chemical_system": "Pu-Zn",
"density": 9.134784490121662,
"density_atomic": 0.056071402507679106,
"volume": 2532.485253611282,
"volume_molar": 10.740128640754534,
"formula_full": "Pu26 Zn116",
"formula_reduced": "Pu13Zn58",
"formula_anonymous": "A13B58",
"energy": -540.28431979,
"energy_per_atom": -3.8048191534507043,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -540.28431979,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.2526816,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:09.947000Z",
"spacegroup": 194
},
{
"id": "mp-3284",
"created_at": "2022-09-04T14:41:05.967320Z",
"structure_string": "Ce2 Si4 Pt2\n1.0\n2.134651 -8.330524 0.000000\n2.134651 8.330524 0.000000\n0.000000 0.000000 4.247021\nCe Si Pt\n2 4 2\ndirect\n0.396417 0.603583 0.250000 Ce\n0.603583 0.396417 0.750000 Ce\n0.034473 0.965527 0.250000 Si\n0.965527 0.034473 0.750000 Si\n0.250742 0.749258 0.750000 Si\n0.749258 0.250742 0.250000 Si\n0.821020 0.178980 0.750000 Pt\n0.178980 0.821020 0.250000 Pt\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Ce",
"Si",
"Pt"
],
"chemical_system": "Ce-Pt-Si",
"density": 8.605064498996002,
"density_atomic": 0.05296346400703272,
"volume": 151.04752209820953,
"volume_molar": 11.370367994057855,
"formula_full": "Ce2 Si4 Pt2",
"formula_reduced": "CeSi2Pt",
"formula_anonymous": "ABC2",
"energy": -53.41343659,
"energy_per_atom": -6.67667957375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -53.69743659,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0030938,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:08.424000Z",
"spacegroup": 63
},
{
"id": "mp-979934",
"created_at": "2022-09-04T14:41:06.042873Z",
"structure_string": "Y1 Er1 Hg2\n1.0\n0.000000 3.717803 3.717803\n3.717803 0.000000 3.717803\n3.717803 3.717803 0.000000\nY Er Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Er\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Y",
"Er",
"Hg"
],
"chemical_system": "Er-Hg-Y",
"density": 10.620702552813405,
"density_atomic": 0.038919824664473544,
"volume": 102.77538592436788,
"volume_molar": 15.473196017496651,
"formula_full": "Y1 Er1 Hg2",
"formula_reduced": "YErHg2",
"formula_anonymous": "ABC2",
"energy": -13.61459044,
"energy_per_atom": -3.40364761,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.61459044,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005928,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:19.826000Z",
"spacegroup": 225
},
{
"id": "mp-30901",
"created_at": "2022-09-04T14:41:05.979403Z",
"structure_string": "V8 Te8 O36\n1.0\n9.753616 0.000000 0.000000\n0.000000 7.364338 0.000000\n0.000000 0.922218 10.212931\nV Te O\n8 8 36\ndirect\n0.748236 0.005122 0.040704 V\n0.248236 0.994878 0.459296 V\n0.251764 0.994878 0.959296 V\n0.751764 0.005122 0.540704 V\n0.533244 0.292150 0.231928 V\n0.033244 0.707850 0.268072 V\n0.466756 0.707850 0.768072 V\n0.966756 0.292150 0.731928 V\n0.778277 0.552495 0.063069 Te\n0.278277 0.447505 0.436931 Te\n0.221723 0.447505 0.936931 Te\n0.721723 0.552495 0.563069 Te\n0.518657 0.863694 0.290894 Te\n0.018657 0.136306 0.209106 Te\n0.481343 0.136306 0.709106 Te\n0.981343 0.863694 0.790894 Te\n0.451163 0.350681 0.097157 O\n0.951163 0.649319 0.402843 O\n0.548837 0.649319 0.902843 O\n0.048837 0.350681 0.597157 O\n0.954611 0.555599 0.148043 O\n0.454611 0.444401 0.351957 O\n0.045389 0.444401 0.851957 O\n0.545389 0.555599 0.648043 O\n0.640788 0.080988 0.925238 O\n0.140788 0.919012 0.574762 O\n0.359212 0.919012 0.074762 O\n0.859212 0.080988 0.425238 O\n0.858747 0.194821 0.052732 O\n0.358747 0.805179 0.447268 O\n0.141253 0.805179 0.947268 O\n0.641253 0.194821 0.552732 O\n0.865218 0.065203 0.691174 O\n0.365218 0.934797 0.808826 O\n0.134782 0.934797 0.308826 O\n0.634782 0.065203 0.191174 O\n0.848536 0.834316 0.930757 O\n0.348536 0.165684 0.569243 O\n0.151464 0.165684 0.069243 O\n0.651464 0.834316 0.430757 O\n0.061692 0.094722 0.826629 O\n0.561692 0.905278 0.673371 O\n0.696715 0.412660 0.217402 O\n0.438308 0.094722 0.326629 O\n0.805558 0.762174 0.625902 O\n0.305558 0.237826 0.874098 O\n0.194442 0.237826 0.374098 O\n0.694442 0.762174 0.125902 O\n0.803285 0.412660 0.717402 O\n0.303285 0.587340 0.782598 O\n0.196715 0.587340 0.282598 O\n0.938308 0.905278 0.173371 O\n",
"nsites": 52,
"nelements": 3,
"elements": [
"V",
"Te",
"O"
],
"chemical_system": "O-Te-V",
"density": 4.536953344018431,
"density_atomic": 0.07088487525540106,
"volume": 733.5838542798009,
"volume_molar": 8.495663903339018,
"formula_full": "V8 Te8 O36",
"formula_reduced": "V2Te2O9",
"formula_anonymous": "A2B2C9",
"energy": -375.97357414,
"energy_per_atom": -7.230261041153846,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -337.64157414,
"band_gap": 1.9862,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005142,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:10.883000Z",
"spacegroup": 14
},
{
"id": "mp-1043064",
"created_at": "2022-09-04T14:41:05.980569Z",
"structure_string": "Zn3 Fe4 W6 O24\n1.0\n7.216975 0.000000 0.000000\n-1.642625 8.248722 0.000000\n-2.556925 -3.250663 9.473350\nZn Fe W O\n3 4 6 24\ndirect\n0.000000 0.500000 0.500000 Zn\n0.276824 0.267362 0.788101 Zn\n0.723176 0.732638 0.211899 Zn\n0.385359 0.951383 0.604129 Fe\n0.614641 0.048617 0.395871 Fe\n0.041715 0.198543 0.012143 Fe\n0.958285 0.801457 0.987857 Fe\n0.775151 0.340278 0.731985 W\n0.224849 0.659722 0.268015 W\n0.901497 0.900865 0.661870 W\n0.411808 0.723030 0.881927 W\n0.098503 0.099135 0.338130 W\n0.588192 0.276970 0.118073 W\n0.889893 0.682072 0.554637 O\n0.110107 0.317928 0.445363 O\n0.297906 0.498192 0.774200 O\n0.702094 0.501808 0.225800 O\n0.780588 0.315344 0.551895 O\n0.219412 0.684656 0.448105 O\n0.670679 0.966491 0.582345 O\n0.329321 0.033509 0.417655 O\n0.651533 0.751000 0.015099 O\n0.348467 0.249000 0.984901 O\n0.469049 0.765953 0.263938 O\n0.530951 0.234047 0.736062 O\n0.147554 0.030987 0.655593 O\n0.067913 0.050969 0.144494 O\n0.932087 0.949031 0.855506 O\n0.557955 0.153999 0.233521 O\n0.442045 0.846001 0.766479 O\n0.176057 0.435785 0.177290 O\n0.823943 0.564215 0.822710 O\n0.981316 0.273056 0.826090 O\n0.018684 0.726944 0.173910 O\n0.242966 0.788049 0.971277 O\n0.757034 0.211951 0.028723 O\n0.852446 0.969013 0.344407 O\n",
"nsites": 37,
"nelements": 4,
"elements": [
"Zn",
"Fe",
"W",
"O"
],
"chemical_system": "Fe-O-W-Zn",
"density": 5.613977411671547,
"density_atomic": 0.06560792056657933,
"volume": 563.9562979663739,
"volume_molar": 9.178984348221634,
"formula_full": "Zn3 Fe4 W6 O24",
"formula_reduced": "Zn3Fe4(WO4)6",
"formula_anonymous": "A3B4C6D24",
"energy": -303.87324278,
"energy_per_atom": -8.212790345405406,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -251.73324278,
"band_gap": 1.5262000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.9999362,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:12.089000Z",
"spacegroup": 2
},
{
"id": "mp-1195107",
"created_at": "2022-09-04T14:41:05.989910Z",
"structure_string": "Ca4 Np4 H28 O32\n1.0\n7.587537 0.000000 -2.229715\n0.000000 8.703196 0.000000\n0.200214 0.000000 11.193614\nCa Np H O\n4 4 28 32\ndirect\n0.107872 0.392458 0.375149 Ca\n0.607872 0.107542 0.875149 Ca\n0.892128 0.607542 0.624851 Ca\n0.392128 0.892458 0.124851 Ca\n0.755604 0.133185 0.261958 Np\n0.255604 0.366815 0.761958 Np\n0.244396 0.866815 0.738042 Np\n0.744396 0.633185 0.238042 Np\n0.940336 0.866474 0.390346 H\n0.440336 0.633526 0.890346 H\n0.059664 0.133526 0.609654 H\n0.559664 0.366474 0.109654 H\n0.355065 0.146943 0.539118 H\n0.855065 0.353057 0.039118 H\n0.644935 0.853057 0.460882 H\n0.144935 0.646943 0.960882 H\n0.393870 0.139060 0.407429 H\n0.893870 0.360940 0.907429 H\n0.606130 0.860940 0.592571 H\n0.106130 0.639060 0.092571 H\n0.299737 0.659516 0.512207 H\n0.799737 0.840484 0.012207 H\n0.700263 0.340484 0.487793 H\n0.200263 0.159516 0.987793 H\n0.417819 0.629386 0.418267 H\n0.917819 0.870614 0.918267 H\n0.582181 0.370614 0.581733 H\n0.082181 0.129386 0.081733 H\n0.220180 0.360030 0.146703 H\n0.720180 0.139970 0.646703 H\n0.779820 0.639970 0.853297 H\n0.279820 0.860030 0.353297 H\n0.405635 0.390807 0.232756 H\n0.905635 0.109193 0.732756 H\n0.594365 0.609193 0.767244 H\n0.094365 0.890807 0.267244 H\n0.869519 0.211349 0.421802 O\n0.369519 0.288651 0.921802 O\n0.130481 0.788651 0.578198 O\n0.630481 0.711349 0.078198 O\n0.950067 0.208086 0.210302 O\n0.450067 0.291914 0.710302 O\n0.049933 0.791914 0.789698 O\n0.549933 0.708086 0.289698 O\n0.637195 0.062598 0.099505 O\n0.137195 0.437402 0.599505 O\n0.362805 0.937402 0.900495 O\n0.862805 0.562598 0.400495 O\n0.562098 0.058159 0.315560 O\n0.062098 0.441841 0.815560 O\n0.437902 0.941841 0.684440 O\n0.937902 0.558159 0.184440 O\n0.884835 0.879540 0.301669 O\n0.384835 0.620460 0.801669 O\n0.115165 0.120460 0.698331 O\n0.615165 0.379540 0.198331 O\n0.321228 0.188960 0.455042 O\n0.821228 0.311040 0.955042 O\n0.678772 0.811040 0.544958 O\n0.178772 0.688960 0.044958 O\n0.312302 0.598003 0.442120 O\n0.812302 0.901997 0.942120 O\n0.687698 0.401997 0.557880 O\n0.187698 0.098003 0.057880 O\n0.279194 0.392669 0.230241 O\n0.779194 0.107331 0.730241 O\n0.720806 0.607331 0.769759 O\n0.220806 0.892669 0.269759 O\n",
"nsites": 68,
"nelements": 4,
"elements": [
"Ca",
"Np",
"H",
"O"
],
"chemical_system": "Ca-H-Np-O",
"density": 3.6839638105104155,
"density_atomic": 0.09151288262329314,
"volume": 743.0647800694641,
"volume_molar": 6.580648087318757,
"formula_full": "Ca4 Np4 H28 O32",
"formula_reduced": "CaNpH7O8",
"formula_anonymous": "ABC7D8",
"energy": -449.02646242,
"energy_per_atom": -6.603330329705882,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -427.04246242,
"band_gap": 1.5401,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.002394,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:12.609000Z",
"spacegroup": 14
},
{
"id": "mp-1192374",
"created_at": "2022-09-04T14:41:06.009848Z",
"structure_string": "K4 Ge12 As12\n1.0\n3.875004 0.000000 0.000000\n0.000000 10.148493 0.000000\n0.000000 0.000000 18.938802\nK Ge As\n4 12 12\ndirect\n0.250000 0.221308 0.542581 K\n0.250000 0.721308 0.957419 K\n0.750000 0.778692 0.457419 K\n0.750000 0.278692 0.042581 K\n0.250000 0.307699 0.843289 Ge\n0.250000 0.807699 0.656711 Ge\n0.750000 0.692301 0.156711 Ge\n0.750000 0.192301 0.343289 Ge\n0.250000 0.413558 0.243737 Ge\n0.250000 0.913558 0.256263 Ge\n0.750000 0.586442 0.756263 Ge\n0.750000 0.086442 0.743737 Ge\n0.250000 0.520576 0.368733 Ge\n0.250000 0.020576 0.131267 Ge\n0.750000 0.479424 0.631267 Ge\n0.750000 0.979424 0.868733 Ge\n0.250000 0.043861 0.369292 As\n0.250000 0.543861 0.130708 As\n0.750000 0.956139 0.630708 As\n0.750000 0.456139 0.869292 As\n0.250000 0.114060 0.920493 As\n0.250000 0.614060 0.579507 As\n0.750000 0.885940 0.079507 As\n0.750000 0.385940 0.420493 As\n0.250000 0.238774 0.718782 As\n0.250000 0.738774 0.781218 As\n0.750000 0.761226 0.281218 As\n0.750000 0.261226 0.218782 As\n",
"nsites": 28,
"nelements": 3,
"elements": [
"K",
"Ge",
"As"
],
"chemical_system": "As-Ge-K",
"density": 4.296694097415106,
"density_atomic": 0.03759514949022871,
"volume": 744.7769294620688,
"volume_molar": 16.018398228647033,
"formula_full": "K4 Ge12 As12",
"formula_reduced": "K(GeAs)3",
"formula_anonymous": "AB3C3",
"energy": -121.50135921,
"energy_per_atom": -4.3393342575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -121.50135921,
"band_gap": 0.6616000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002883,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:19.565000Z",
"spacegroup": 62
},
{
"id": "mp-1100456",
"created_at": "2022-09-04T14:41:06.010319Z",
"structure_string": "Mg6 Si6\n1.0\n4.462020 0.000000 0.000000\n-2.099578 4.827561 0.000000\n-0.388451 -0.501850 10.340627\nMg Si\n6 6\ndirect\n0.878809 0.733237 0.901755 Mg\n0.121191 0.266763 0.098245 Mg\n0.545075 0.104520 0.349388 Mg\n0.454925 0.895480 0.650612 Mg\n0.817705 0.659278 0.203875 Mg\n0.182295 0.340722 0.796125 Mg\n0.748664 0.489809 0.643000 Si\n0.871327 0.763188 0.459882 Si\n0.592047 0.137594 0.906788 Si\n0.407953 0.862406 0.093212 Si\n0.251336 0.510191 0.357000 Si\n0.128673 0.236812 0.540118 Si\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.3434016725063906,
"density_atomic": 0.05387348749841982,
"volume": 222.74407240392551,
"volume_molar": 11.17830131226726,
"formula_full": "Mg6 Si6",
"formula_reduced": "MgSi",
"formula_anonymous": "AB",
"energy": -41.0506712,
"energy_per_atom": -3.4208892666666664,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.4766712,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0024331,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:24.446000Z",
"spacegroup": 2
},
{
"id": "mp-1221267",
"created_at": "2022-09-04T14:41:06.047300Z",
"structure_string": "Na2 Ti1 Te1 O6\n1.0\n5.562188 -2.645483 0.000000\n5.562188 2.645483 0.000000\n4.303946 0.000000 4.405969\nNa Ti Te O\n2 1 1 6\ndirect\n0.859372 0.859372 0.859372 Na\n0.138423 0.138423 0.138423 Na\n0.656423 0.656423 0.656423 Ti\n0.340677 0.340677 0.340677 Te\n0.682325 0.064003 0.463652 O\n0.463652 0.682325 0.064003 O\n0.064003 0.463652 0.682325 O\n0.313116 0.946423 0.535585 O\n0.535585 0.313116 0.946423 O\n0.946423 0.535585 0.313116 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Na",
"Ti",
"Te",
"O"
],
"chemical_system": "Na-O-Te-Ti",
"density": 4.065300903478737,
"density_atomic": 0.07712193691256798,
"volume": 129.66479318766145,
"volume_molar": 7.808596361923863,
"formula_full": "Na2 Ti1 Te1 O6",
"formula_reduced": "Na2TiTeO6",
"formula_anonymous": "ABC2D6",
"energy": -66.98282016,
"energy_per_atom": -6.698282016,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -62.86082016,
"band_gap": 2.4574000000000007,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002259,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:12.939000Z",
"spacegroup": 146
},
{
"id": "mp-570411",
"created_at": "2022-09-04T14:41:05.959450Z",
"structure_string": "K48 In8 Se36\n1.0\n17.267500 0.000000 0.000000\n0.000000 12.883817 0.000000\n0.000000 3.392517 14.331972\nK In Se\n48 8 36\ndirect\n0.053141 0.588304 0.053038 K\n0.072244 0.092741 0.037257 K\n0.427756 0.092741 0.537257 K\n0.104706 0.312858 0.816627 K\n0.895294 0.687142 0.183373 K\n0.961680 0.413130 0.293531 K\n0.728704 0.043545 0.966912 K\n0.038320 0.586870 0.706469 K\n0.946859 0.411696 0.946962 K\n0.814596 0.326223 0.553913 K\n0.927756 0.907259 0.962743 K\n0.253456 0.680354 0.185768 K\n0.603064 0.167434 0.690770 K\n0.254944 0.153845 0.215735 K\n0.946690 0.723681 0.437709 K\n0.446859 0.588304 0.553038 K\n0.753456 0.319646 0.314232 K\n0.572244 0.907259 0.462743 K\n0.314596 0.673777 0.946087 K\n0.245056 0.153845 0.715735 K\n0.896936 0.167434 0.190770 K\n0.754944 0.846155 0.284265 K\n0.553141 0.411696 0.446962 K\n0.604706 0.687142 0.683373 K\n0.947232 0.978390 0.624892 K\n0.185404 0.673777 0.446087 K\n0.271296 0.956455 0.033088 K\n0.246544 0.680354 0.685768 K\n0.814777 0.589223 0.704241 K\n0.228704 0.956455 0.533088 K\n0.685223 0.589223 0.204241 K\n0.685404 0.326223 0.053913 K\n0.185223 0.410777 0.295759 K\n0.771296 0.043545 0.466912 K\n0.103064 0.832566 0.809230 K\n0.447232 0.021610 0.875108 K\n0.396936 0.832566 0.309230 K\n0.745056 0.846155 0.784265 K\n0.446690 0.276319 0.062291 K\n0.052768 0.021610 0.375108 K\n0.395294 0.312858 0.316627 K\n0.553310 0.723681 0.937709 K\n0.746544 0.319646 0.814232 K\n0.053310 0.276319 0.562291 K\n0.552768 0.978390 0.124892 K\n0.314777 0.410777 0.795759 K\n0.461680 0.586870 0.206469 K\n0.538320 0.413130 0.793531 K\n0.582537 0.175781 0.290655 In\n0.797955 0.622441 0.972948 In\n0.702045 0.622441 0.472948 In\n0.202045 0.377559 0.027052 In\n0.417463 0.824219 0.709345 In\n0.297955 0.377559 0.527052 In\n0.917463 0.175781 0.790655 In\n0.082537 0.824219 0.209345 In\n0.204334 0.905137 0.275037 Se\n0.610568 0.167880 0.467075 Se\n0.255009 0.213317 0.963336 Se\n0.429533 0.617579 0.786203 Se\n0.049985 0.085605 0.769853 Se\n0.916007 0.692330 0.861373 Se\n0.422015 0.809974 0.075508 Se\n0.311796 0.444118 0.122185 Se\n0.416007 0.307670 0.638627 Se\n0.929533 0.382421 0.713797 Se\n0.570467 0.382421 0.213797 Se\n0.658546 0.467073 0.614625 Se\n0.922015 0.190026 0.424492 Se\n0.549985 0.914395 0.730147 Se\n0.110568 0.832120 0.032925 Se\n0.704334 0.094863 0.224963 Se\n0.950015 0.914395 0.230147 Se\n0.583993 0.692330 0.361373 Se\n0.755009 0.786683 0.536664 Se\n0.244991 0.213317 0.463336 Se\n0.811796 0.555882 0.377815 Se\n0.389432 0.832120 0.532925 Se\n0.077985 0.809974 0.575508 Se\n0.795666 0.094863 0.724963 Se\n0.295666 0.905137 0.775037 Se\n0.070467 0.617579 0.286203 Se\n0.158546 0.532927 0.885375 Se\n0.688204 0.555882 0.877815 Se\n0.889432 0.167880 0.967075 Se\n0.577985 0.190026 0.924492 Se\n0.188204 0.444118 0.622185 Se\n0.841454 0.467073 0.114625 Se\n0.744991 0.786683 0.036664 Se\n0.083993 0.307670 0.138627 Se\n0.450015 0.085605 0.269853 Se\n0.341454 0.532927 0.385375 Se\n",
"nsites": 92,
"nelements": 3,
"elements": [
"K",
"In",
"Se"
],
"chemical_system": "In-K-Se",
"density": 2.9361654570848614,
"density_atomic": 0.028854122025304085,
"volume": 3188.452586404089,
"volume_molar": 20.870989436860313,
"formula_full": "K48 In8 Se36",
"formula_reduced": "K12In2Se9",
"formula_anonymous": "A2B9C12",
"energy": -316.99489538,
"energy_per_atom": -3.4455966889130436,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -300.00289538,
"band_gap": 1.646,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.3197021,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:15.923000Z",
"spacegroup": 14
}
]
}