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=formation_energy&page=12192",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy&page=12190",
"results": [
{
"id": "mp-1191565",
"created_at": "2022-09-04T14:43:51.512248Z",
"structure_string": "Sm8 P8 S8\n1.0\n5.432574 0.000000 0.000000\n0.000000 5.502066 0.000000\n0.000000 0.000000 17.069983\nSm P S\n8 8 8\ndirect\n0.250000 0.484125 0.362477 Sm\n0.250000 0.984125 0.137523 Sm\n0.750000 0.515875 0.637523 Sm\n0.750000 0.015875 0.862477 Sm\n0.250000 0.015551 0.646567 Sm\n0.250000 0.515551 0.853433 Sm\n0.750000 0.984449 0.353433 Sm\n0.750000 0.484449 0.146567 Sm\n0.039633 0.299694 0.997363 P\n0.460367 0.799694 0.502637 P\n0.539633 0.700306 0.002637 P\n0.960367 0.200306 0.497363 P\n0.960367 0.700306 0.002637 P\n0.539633 0.200306 0.497363 P\n0.460367 0.299694 0.997363 P\n0.039633 0.799694 0.502637 P\n0.250000 0.484821 0.189074 S\n0.250000 0.984821 0.310926 S\n0.750000 0.515179 0.810926 S\n0.750000 0.015179 0.689074 S\n0.250000 0.012062 0.816803 S\n0.250000 0.512062 0.683197 S\n0.750000 0.987938 0.183197 S\n0.750000 0.487938 0.316803 S\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Sm",
"P",
"S"
],
"chemical_system": "P-S-Sm",
"density": 5.556053833136656,
"density_atomic": 0.04703776809846159,
"volume": 510.228290376408,
"volume_molar": 12.802777434920342,
"formula_full": "Sm8 P8 S8",
"formula_reduced": "SmPS",
"formula_anonymous": "ABC",
"energy": -155.68298001,
"energy_per_atom": -6.48679083375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -151.65898001,
"band_gap": 0.4463999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014504,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:22.221000Z",
"spacegroup": 62
},
{
"id": "mp-26707",
"created_at": "2022-09-04T14:43:51.566132Z",
"structure_string": "Li2 V6 P12 O40\n1.0\n5.134645 -6.674756 0.000000\n5.134645 6.674756 0.000000\n0.000000 0.000000 12.286812\nLi V P O\n2 6 12 40\ndirect\n0.415949 0.415949 0.250000 Li\n0.584051 0.584051 0.750000 Li\n0.127260 0.127260 0.250000 V\n0.236464 0.763536 0.500000 V\n0.301572 0.698428 0.000000 V\n0.698428 0.301572 0.500000 V\n0.763536 0.236464 0.000000 V\n0.872740 0.872740 0.750000 V\n0.087795 0.372826 0.564686 P\n0.372826 0.087795 0.935314 P\n0.183641 0.300123 0.030363 P\n0.300123 0.183641 0.469637 P\n0.735388 0.149687 0.264250 P\n0.149687 0.735388 0.235750 P\n0.264612 0.850313 0.764250 P\n0.850313 0.264612 0.735750 P\n0.699877 0.816359 0.969637 P\n0.816359 0.699877 0.530363 P\n0.912205 0.627174 0.064686 P\n0.627174 0.912205 0.435314 P\n0.000456 0.261668 0.046734 O\n0.261668 0.000456 0.453266 O\n0.162160 0.215869 0.552773 O\n0.215869 0.162160 0.947227 O\n0.033301 0.361282 0.690211 O\n0.361282 0.033301 0.809789 O\n0.275373 0.262714 0.356668 O\n0.262714 0.275373 0.143332 O\n0.060141 0.659330 0.990848 O\n0.659330 0.060141 0.509152 O\n0.461671 0.273778 0.520059 O\n0.273778 0.461671 0.979941 O\n0.527611 0.221975 0.951802 O\n0.221975 0.527611 0.548198 O\n0.148735 0.686635 0.354222 O\n0.686635 0.148735 0.145778 O\n0.081338 0.846676 0.782246 O\n0.846676 0.081338 0.717754 O\n0.678877 0.276236 0.331994 O\n0.276236 0.678877 0.168006 O\n0.321123 0.723764 0.831994 O\n0.723764 0.321123 0.668006 O\n0.918662 0.153324 0.282246 O\n0.153324 0.918662 0.217754 O\n0.851265 0.313365 0.854222 O\n0.313365 0.851265 0.645778 O\n0.472389 0.778025 0.451802 O\n0.778025 0.472389 0.048198 O\n0.538329 0.726222 0.020059 O\n0.726222 0.538329 0.479941 O\n0.340670 0.939859 0.009152 O\n0.939859 0.340670 0.490848 O\n0.724627 0.737286 0.856668 O\n0.737286 0.724627 0.643332 O\n0.638718 0.966699 0.309789 O\n0.966699 0.638718 0.190211 O\n0.837840 0.784131 0.052773 O\n0.784131 0.837840 0.447227 O\n0.738332 0.999544 0.953266 O\n0.999544 0.738332 0.546734 O\n",
"nsites": 60,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.6246706661738664,
"density_atomic": 0.07124201991596604,
"volume": 842.1995905053417,
"volume_molar": 8.453074136729212,
"formula_full": "Li2 V6 P12 O40",
"formula_reduced": "LiV3(P3O10)2",
"formula_anonymous": "AB3C6D20",
"energy": -477.72314453,
"energy_per_atom": -7.962052408833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -440.04314453,
"band_gap": 1.6916999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9999907,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:18.749000Z",
"spacegroup": 20
},
{
"id": "mp-30655",
"created_at": "2022-09-04T14:43:51.632139Z",
"structure_string": "Ga32 Ni24\n1.0\n-5.739824 5.739824 5.739824\n5.739824 -5.739824 5.739824\n5.739824 5.739824 -5.739824\nGa Ni\n32 24\ndirect\n0.500000 0.000000 0.000000 Ga\n0.500000 0.500000 0.000000 Ga\n0.000000 0.500000 0.500000 Ga\n0.000000 0.000000 0.000000 Ga\n0.000000 0.000000 0.500000 Ga\n0.500000 0.500000 0.500000 Ga\n0.000000 0.500000 0.000000 Ga\n0.500000 0.000000 0.500000 Ga\n0.262304 0.750000 0.012304 Ga\n0.250000 0.262304 0.012304 Ga\n0.750000 0.237696 0.487696 Ga\n0.262304 0.012304 0.250000 Ga\n0.237696 0.487696 0.750000 Ga\n0.012304 0.250000 0.262304 Ga\n0.012304 0.262304 0.750000 Ga\n0.250000 0.487696 0.237696 Ga\n0.487696 0.237696 0.250000 Ga\n0.750000 0.012304 0.262304 Ga\n0.237696 0.250000 0.487696 Ga\n0.487696 0.750000 0.237696 Ga\n0.737696 0.250000 0.987696 Ga\n0.750000 0.737696 0.987696 Ga\n0.250000 0.762304 0.512304 Ga\n0.737696 0.987696 0.750000 Ga\n0.762304 0.512304 0.250000 Ga\n0.987696 0.750000 0.737696 Ga\n0.987696 0.737696 0.250000 Ga\n0.750000 0.512304 0.762304 Ga\n0.512304 0.762304 0.750000 Ga\n0.250000 0.987696 0.737696 Ga\n0.762304 0.750000 0.512304 Ga\n0.512304 0.250000 0.762304 Ga\n0.741905 0.483809 0.491905 Ni\n0.250000 0.741905 0.758095 Ni\n0.483809 0.491905 0.741905 Ni\n0.008095 0.491905 0.250000 Ni\n0.491905 0.741905 0.483809 Ni\n0.758095 0.250000 0.741905 Ni\n0.491905 0.250000 0.008095 Ni\n0.758095 0.008095 0.016191 Ni\n0.250000 0.008095 0.491905 Ni\n0.016191 0.758095 0.008095 Ni\n0.741905 0.758095 0.250000 Ni\n0.008095 0.016191 0.758095 Ni\n0.258095 0.516191 0.508095 Ni\n0.750000 0.258095 0.241905 Ni\n0.516191 0.508095 0.258095 Ni\n0.991905 0.508095 0.750000 Ni\n0.508095 0.258095 0.516191 Ni\n0.241905 0.750000 0.258095 Ni\n0.508095 0.750000 0.991905 Ni\n0.241905 0.991905 0.983809 Ni\n0.750000 0.991905 0.508095 Ni\n0.983809 0.241905 0.991905 Ni\n0.258095 0.241905 0.750000 Ni\n0.991905 0.983809 0.241905 Ni\n",
"nsites": 56,
"nelements": 2,
"elements": [
"Ga",
"Ni"
],
"chemical_system": "Ga-Ni",
"density": 7.990394587994221,
"density_atomic": 0.07403418641277573,
"volume": 756.4073128024048,
"volume_molar": 8.134270195695414,
"formula_full": "Ga32 Ni24",
"formula_reduced": "Ga4Ni3",
"formula_anonymous": "A3B4",
"energy": -257.79235787,
"energy_per_atom": -4.603434961964285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -257.79235787,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0048758,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:22.882000Z",
"spacegroup": 230
},
{
"id": "mp-1207703",
"created_at": "2022-09-04T14:43:51.668900Z",
"structure_string": "Y10 Sb2 Pt4\n1.0\n-3.893848 3.893848 6.884122\n3.893848 -3.893848 6.884122\n3.893848 3.893848 -6.884122\nY Sb Pt\n10 2 4\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.000000 Y\n0.797368 0.297368 0.815816 Y\n0.202632 0.702632 0.184184 Y\n0.481551 0.981551 0.184184 Y\n0.297368 0.481551 0.500000 Y\n0.018449 0.202632 0.500000 Y\n0.518449 0.018449 0.815816 Y\n0.702632 0.518449 0.500000 Y\n0.981551 0.797368 0.500000 Y\n0.250000 0.250000 0.000000 Sb\n0.750000 0.750000 0.000000 Sb\n0.137702 0.637702 0.775404 Pt\n0.862298 0.362298 0.224596 Pt\n0.637702 0.862298 0.500000 Pt\n0.362298 0.137702 0.500000 Pt\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Y",
"Sb",
"Pt"
],
"chemical_system": "Pt-Sb-Y",
"density": 7.608133388045021,
"density_atomic": 0.03832246570309025,
"volume": 417.5096697577523,
"volume_molar": 15.714387499639372,
"formula_full": "Y10 Sb2 Pt4",
"formula_reduced": "Y5SbPt2",
"formula_anonymous": "AB2C5",
"energy": -113.09885298,
"energy_per_atom": -7.06867831125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -113.09885298,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010296,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:23.958000Z",
"spacegroup": 140
},
{
"id": "mp-1202142",
"created_at": "2022-09-04T14:43:51.244354Z",
"structure_string": "Cr8 N24 O32\n1.0\n7.826216 0.000000 0.000000\n0.000000 9.644101 0.000000\n0.000000 1.982606 16.119332\nCr N O\n8 24 32\ndirect\n0.658809 0.290792 0.126215 Cr\n0.158809 0.209208 0.873785 Cr\n0.341191 0.709208 0.873785 Cr\n0.841191 0.790792 0.126215 Cr\n0.126958 0.296186 0.375650 Cr\n0.626958 0.203814 0.624350 Cr\n0.873042 0.703814 0.624350 Cr\n0.373042 0.796186 0.375650 Cr\n0.413157 0.164077 0.132626 N\n0.913157 0.335923 0.867374 N\n0.586843 0.835923 0.867374 N\n0.086843 0.664077 0.132626 N\n0.840149 0.370426 0.121179 N\n0.340149 0.129574 0.878821 N\n0.159851 0.629574 0.878821 N\n0.659851 0.870426 0.121179 N\n0.521583 0.445028 0.124832 N\n0.021583 0.054972 0.875168 N\n0.478417 0.554972 0.875168 N\n0.978417 0.945028 0.124832 N\n0.924162 0.399245 0.374475 N\n0.424162 0.100755 0.625525 N\n0.075838 0.600755 0.625525 N\n0.575838 0.899245 0.374475 N\n0.351288 0.234531 0.378853 N\n0.851288 0.265469 0.621147 N\n0.648712 0.765469 0.621147 N\n0.148712 0.734531 0.378853 N\n0.031218 0.132306 0.369050 N\n0.531218 0.367694 0.630950 N\n0.968782 0.867694 0.630950 N\n0.468782 0.632306 0.369050 N\n0.618215 0.292894 0.002616 O\n0.118215 0.207106 0.997384 O\n0.381785 0.707106 0.997384 O\n0.881785 0.792894 0.002616 O\n0.696230 0.176235 0.030272 O\n0.196230 0.323765 0.969728 O\n0.303770 0.823765 0.969728 O\n0.803770 0.676235 0.030272 O\n0.635901 0.257776 0.251289 O\n0.135901 0.242224 0.748711 O\n0.364099 0.742224 0.748711 O\n0.864099 0.757776 0.251289 O\n0.709239 0.147759 0.226889 O\n0.209239 0.352241 0.773111 O\n0.290761 0.852241 0.773111 O\n0.790761 0.647759 0.226889 O\n0.145460 0.338641 0.248017 O\n0.645460 0.161359 0.751983 O\n0.854540 0.661359 0.751983 O\n0.354540 0.838641 0.248017 O\n0.208465 0.447980 0.276250 O\n0.708465 0.052020 0.723750 O\n0.791535 0.552020 0.723750 O\n0.291535 0.947980 0.276250 O\n0.122337 0.264909 0.503108 O\n0.622337 0.235091 0.496892 O\n0.877663 0.735091 0.496892 O\n0.377663 0.764909 0.503108 O\n0.187984 0.388852 0.485990 O\n0.687984 0.111148 0.514010 O\n0.812016 0.611148 0.514010 O\n0.312016 0.888852 0.485990 O\n",
"nsites": 64,
"nelements": 3,
"elements": [
"Cr",
"N",
"O"
],
"chemical_system": "Cr-N-O",
"density": 1.7253351947574727,
"density_atomic": 0.05260407080699103,
"volume": 1216.635880421149,
"volume_molar": 11.4480508211917,
"formula_full": "Cr8 N24 O32",
"formula_reduced": "CrN3O4",
"formula_anonymous": "AB3C4",
"energy": -354.46010344,
"energy_per_atom": -5.53843911625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -333.31610344,
"band_gap": 0.3199999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 56.1136096,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:21.168000Z",
"spacegroup": 14
},
{
"id": "mp-1199053",
"created_at": "2022-09-04T14:43:51.262017Z",
"structure_string": "La8 Tm8 S24\n1.0\n4.001904 0.000000 0.000000\n0.000000 11.066308 0.000000\n0.000000 4.304102 21.197087\nLa Tm S\n8 8 24\ndirect\n0.250000 0.301867 0.764858 La\n0.750000 0.698133 0.235142 La\n0.250000 0.907616 0.863969 La\n0.750000 0.092384 0.136031 La\n0.250000 0.691303 0.732064 La\n0.750000 0.308697 0.267936 La\n0.250000 0.799833 0.535406 La\n0.750000 0.200167 0.464594 La\n0.250000 0.552213 0.417288 Tm\n0.750000 0.447787 0.582712 Tm\n0.250000 0.971030 0.351014 Tm\n0.750000 0.028970 0.648986 Tm\n0.250000 0.819918 0.047045 Tm\n0.750000 0.180082 0.952955 Tm\n0.250000 0.477344 0.087683 Tm\n0.750000 0.522656 0.912317 Tm\n0.250000 0.086267 0.035547 S\n0.750000 0.913733 0.964453 S\n0.250000 0.204219 0.366202 S\n0.750000 0.795781 0.633798 S\n0.250000 0.745968 0.325754 S\n0.750000 0.254032 0.674246 S\n0.250000 0.634494 0.963821 S\n0.750000 0.365506 0.036179 S\n0.250000 0.506468 0.220945 S\n0.750000 0.493532 0.779055 S\n0.250000 0.252909 0.173810 S\n0.750000 0.747091 0.826190 S\n0.250000 0.875465 0.163303 S\n0.750000 0.124535 0.836697 S\n0.250000 0.357175 0.514533 S\n0.750000 0.642825 0.485467 S\n0.250000 0.058048 0.556853 S\n0.750000 0.941952 0.443147 S\n0.250000 0.964269 0.728131 S\n0.750000 0.035731 0.271869 S\n0.250000 0.545927 0.632967 S\n0.750000 0.454073 0.367033 S\n0.250000 0.342148 0.901430 S\n0.750000 0.657852 0.098570 S\n",
"nsites": 40,
"nelements": 3,
"elements": [
"La",
"Tm",
"S"
],
"chemical_system": "La-S-Tm",
"density": 5.717578374077738,
"density_atomic": 0.04261028012116071,
"volume": 938.7406017107028,
"volume_molar": 14.133070101572374,
"formula_full": "La8 Tm8 S24",
"formula_reduced": "LaTmS3",
"formula_anonymous": "ABC3",
"energy": -273.51946961,
"energy_per_atom": -6.83798674025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -261.44746961,
"band_gap": 0.7541000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0072419,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:25.514000Z",
"spacegroup": 11
},
{
"id": "mp-999142",
"created_at": "2022-09-04T14:43:51.301259Z",
"structure_string": "Sn2 O2\n1.0\n4.631772 0.000000 0.000000\n0.000000 4.631772 0.000000\n0.000000 0.000000 3.043635\nSn O\n2 2\ndirect\n0.500000 0.500000 0.000000 Sn\n0.000000 0.000000 0.000000 Sn\n0.500000 0.000000 0.016754 O\n0.000000 0.500000 0.983246 O\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Sn",
"O"
],
"chemical_system": "O-Sn",
"density": 6.851569687613208,
"density_atomic": 0.0612594475218729,
"volume": 65.2960508429624,
"volume_molar": 9.830550231210905,
"formula_full": "Sn2 O2",
"formula_reduced": "SnO",
"formula_anonymous": "AB",
"energy": -22.65189594,
"energy_per_atom": -5.662973985,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.27789594,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.69e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:19.039000Z",
"spacegroup": 129
},
{
"id": "mp-1186020",
"created_at": "2022-09-04T14:43:51.319130Z",
"structure_string": "Na3 B1\n1.0\n0.000000 3.510152 3.510152\n3.510152 0.000000 3.510152\n3.510152 3.510152 0.000000\nNa B\n3 1\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 B\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Na",
"B"
],
"chemical_system": "B-Na",
"density": 1.5315706675640268,
"density_atomic": 0.046243662862984126,
"volume": 86.49833841777728,
"volume_molar": 13.02262923644926,
"formula_full": "Na3 B1",
"formula_reduced": "Na3B",
"formula_anonymous": "AB3",
"energy": -7.28681204,
"energy_per_atom": -1.82170301,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -7.28681204,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.5383943,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:20.867000Z",
"spacegroup": 225
},
{
"id": "mp-1028558",
"created_at": "2022-09-04T14:43:51.348483Z",
"structure_string": "W4 Se2 S6\n1.0\n1.611215 -2.790707 0.000000\n1.611215 2.790707 0.000000\n0.000000 0.000000 38.470523\nW Se S\n4 2 6\ndirect\n0.333333 0.666667 0.092750 W\n0.333333 0.666667 0.469601 W\n0.666667 0.333333 0.280682 W\n0.666667 0.333333 0.659916 W\n0.666667 0.333333 0.424919 Se\n0.666667 0.333333 0.514229 Se\n0.333333 0.666667 0.321189 S\n0.333333 0.666667 0.700432 S\n0.666667 0.333333 0.052234 S\n0.666667 0.333333 0.133266 S\n0.333333 0.666667 0.240145 S\n0.333333 0.666667 0.619386 S\n",
"nsites": 12,
"nelements": 3,
"elements": [
"W",
"Se",
"S"
],
"chemical_system": "S-Se-W",
"density": 5.2110004470718785,
"density_atomic": 0.03468609599992762,
"volume": 345.9599489093567,
"volume_molar": 17.361829247121285,
"formula_full": "W4 Se2 S6",
"formula_reduced": "W2SeS3",
"formula_anonymous": "AB2C3",
"energy": -96.52327168,
"energy_per_atom": -8.043605973333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.56127168,
"band_gap": 0.8769,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0019072,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:19.832000Z",
"spacegroup": 156
},
{
"id": "mp-1228124",
"created_at": "2022-09-04T14:43:51.358177Z",
"structure_string": "Ba6 Ti5 Pt1 O18\n1.0\n2.895672 -5.015451 0.000000\n2.895672 5.015451 0.000000\n0.000000 0.000000 14.246971\nBa Ti Pt O\n6 5 1 18\ndirect\n0.000000 0.000000 0.593921 Ba\n0.666667 0.333333 0.403079 Ba\n0.666667 0.333333 0.090603 Ba\n0.000000 0.000000 0.901514 Ba\n0.333333 0.666667 0.747551 Ba\n0.333333 0.666667 0.247518 Ba\n0.333333 0.666667 0.494604 Ti\n0.333333 0.666667 0.991687 Ti\n0.666667 0.333333 0.648049 Ti\n0.666667 0.333333 0.838058 Ti\n0.000000 0.000000 0.145384 Ti\n0.000000 0.000000 0.342322 Pt\n0.500528 0.001056 0.584954 O\n0.500528 0.499472 0.584954 O\n0.998944 0.499472 0.584954 O\n0.171118 0.342237 0.425518 O\n0.171118 0.828882 0.425518 O\n0.657763 0.828882 0.425518 O\n0.165940 0.331880 0.081852 O\n0.165940 0.834060 0.081852 O\n0.668120 0.834060 0.081852 O\n0.497111 0.994222 0.922113 O\n0.497111 0.502889 0.922113 O\n0.005778 0.502889 0.922113 O\n0.815895 0.631791 0.753886 O\n0.815895 0.184105 0.753886 O\n0.368209 0.184105 0.753886 O\n0.848765 0.697530 0.250246 O\n0.848765 0.151235 0.250246 O\n0.302470 0.151235 0.250246 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Ba",
"Ti",
"Pt",
"O"
],
"chemical_system": "Ba-O-Pt-Ti",
"density": 6.205127003742556,
"density_atomic": 0.07249521802048763,
"volume": 413.8203983540239,
"volume_molar": 8.306948960824016,
"formula_full": "Ba6 Ti5 Pt1 O18",
"formula_reduced": "Ba6Ti5PtO18",
"formula_anonymous": "AB5C6D18",
"energy": -243.16956556,
"energy_per_atom": -8.105652185333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -230.80356556,
"band_gap": 2.0101,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.07e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:20.311000Z",
"spacegroup": 156
},
{
"id": "mp-32662",
"created_at": "2022-09-04T14:43:51.507030Z",
"structure_string": "W6 O18\n1.0\n3.754718 -6.503362 0.000000\n3.754718 6.503362 0.000000\n0.000000 0.000000 7.744122\nW O\n6 18\ndirect\n0.514715 0.000000 0.264179 W\n0.485285 0.485285 0.264179 W\n0.000000 0.514715 0.264179 W\n0.485285 0.000000 0.764179 W\n0.514715 0.514715 0.764179 W\n0.000000 0.485285 0.764179 W\n0.573843 0.784316 0.252614 O\n0.210473 0.426157 0.252614 O\n0.215684 0.789527 0.252614 O\n0.789527 0.215684 0.252614 O\n0.784316 0.573843 0.252614 O\n0.426157 0.210473 0.252614 O\n0.426157 0.215684 0.752614 O\n0.789527 0.573843 0.752614 O\n0.784316 0.210473 0.752614 O\n0.210473 0.784316 0.752614 O\n0.215684 0.426157 0.752614 O\n0.573843 0.789527 0.752614 O\n0.501300 0.000000 0.504594 O\n0.498700 0.498700 0.504594 O\n0.000000 0.501300 0.504594 O\n0.498700 0.000000 0.004594 O\n0.501300 0.501300 0.004594 O\n0.000000 0.498700 0.004594 O\n",
"nsites": 24,
"nelements": 2,
"elements": [
"W",
"O"
],
"chemical_system": "O-W",
"density": 6.107562340722835,
"density_atomic": 0.06345908504986424,
"volume": 378.1964391882033,
"volume_molar": 9.489800798842252,
"formula_full": "W6 O18",
"formula_reduced": "WO3",
"formula_anonymous": "AB3",
"energy": -219.15823662000005,
"energy_per_atom": -9.131593192500002,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -180.16423662,
"band_gap": 1.4934,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.27e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:20.658000Z",
"spacegroup": 185
},
{
"id": "mp-1246405",
"created_at": "2022-09-04T14:43:51.564990Z",
"structure_string": "Sr24 Sb48 N96\n1.0\n19.787323 0.000057 0.000000\n-9.893612 17.136364 0.000000\n0.000000 0.000000 8.905593\nSr Sb N\n24 48 96\ndirect\n0.999983 0.999984 0.323060 Sr\n0.000017 0.000016 0.823060 Sr\n0.329200 0.153359 0.306295 Sr\n0.824160 0.670801 0.306302 Sr\n0.846643 0.175840 0.306294 Sr\n0.670800 0.846641 0.806295 Sr\n0.175840 0.329199 0.806302 Sr\n0.153357 0.824160 0.806294 Sr\n0.129637 0.329741 0.303780 Sr\n0.200100 0.870368 0.303768 Sr\n0.670278 0.799911 0.303752 Sr\n0.870363 0.670259 0.803780 Sr\n0.799900 0.129632 0.803768 Sr\n0.329722 0.200089 0.803752 Sr\n0.666655 0.333339 0.321725 Sr\n0.333345 0.666661 0.821725 Sr\n0.666670 0.333337 0.815304 Sr\n0.333330 0.666663 0.315304 Sr\n0.475650 0.468826 0.816456 Sr\n0.993171 0.524348 0.816449 Sr\n0.531176 0.006829 0.816456 Sr\n0.524350 0.531174 0.316456 Sr\n0.006829 0.475652 0.316449 Sr\n0.468824 0.993171 0.316456 Sr\n0.986237 0.151612 0.598627 Sb\n0.165371 0.013764 0.598631 Sb\n0.848387 0.834628 0.598631 Sb\n0.013763 0.848388 0.098627 Sb\n0.834629 0.986236 0.098631 Sb\n0.151613 0.165372 0.098631 Sb\n0.161106 0.175603 0.495007 Sb\n0.014493 0.838895 0.495010 Sb\n0.824400 0.985507 0.495024 Sb\n0.838894 0.824397 0.995007 Sb\n0.985507 0.161105 0.995010 Sb\n0.175600 0.014493 0.995024 Sb\n0.338599 0.337730 0.518693 Sb\n0.999128 0.661401 0.518692 Sb\n0.662270 0.000871 0.518693 Sb\n0.661401 0.662270 0.018693 Sb\n0.000872 0.338599 0.018692 Sb\n0.337730 0.999129 0.018693 Sb\n0.325432 0.323342 0.114081 Sb\n0.997913 0.674569 0.114079 Sb\n0.676658 0.002087 0.114079 Sb\n0.674568 0.676658 0.614081 Sb\n0.002087 0.325431 0.614079 Sb\n0.323342 0.997913 0.614079 Sb\n0.504579 0.343178 0.139079 Sb\n0.838599 0.495420 0.139071 Sb\n0.656822 0.161402 0.139069 Sb\n0.495421 0.656822 0.639079 Sb\n0.161401 0.504580 0.639071 Sb\n0.343178 0.838598 0.639069 Sb\n0.516875 0.356822 0.535470 Sb\n0.839944 0.483122 0.535456 Sb\n0.643177 0.160057 0.535459 Sb\n0.483125 0.643178 0.035470 Sb\n0.160056 0.516878 0.035456 Sb\n0.356823 0.839943 0.035459 Sb\n0.309505 0.486521 0.141429 Sb\n0.177019 0.690497 0.141426 Sb\n0.513482 0.822984 0.141437 Sb\n0.690495 0.513479 0.641429 Sb\n0.822981 0.309503 0.641426 Sb\n0.486518 0.177016 0.641437 Sb\n0.322757 0.500936 0.532699 Sb\n0.178178 0.677245 0.532696 Sb\n0.499067 0.821823 0.532701 Sb\n0.677243 0.499064 0.032699 Sb\n0.821822 0.322755 0.032696 Sb\n0.500933 0.178177 0.032701 Sb\n0.606589 0.382495 0.028976 N\n0.775910 0.393412 0.028966 N\n0.617502 0.224089 0.028958 N\n0.393411 0.617505 0.528976 N\n0.224090 0.606588 0.528966 N\n0.382498 0.775911 0.528958 N\n0.203796 0.104689 0.458439 N\n0.900895 0.796230 0.458397 N\n0.895320 0.099106 0.458422 N\n0.796204 0.895311 0.958439 N\n0.099105 0.203770 0.958397 N\n0.104680 0.900894 0.958422 N\n0.057101 0.106061 0.592788 N\n0.048958 0.942899 0.592802 N\n0.893933 0.951042 0.592842 N\n0.942899 0.893939 0.092788 N\n0.951042 0.057101 0.092802 N\n0.106067 0.048958 0.092842 N\n0.263471 0.214424 0.034427 N\n0.950958 0.736532 0.034426 N\n0.785577 0.049042 0.034429 N\n0.736529 0.785576 0.534427 N\n0.049042 0.263468 0.534426 N\n0.214423 0.950958 0.534429 N\n0.234187 0.271436 0.618967 N\n0.037238 0.765810 0.618974 N\n0.728567 0.962758 0.618977 N\n0.765813 0.728564 0.118967 N\n0.962762 0.234190 0.118974 N\n0.271433 0.037242 0.118977 N\n0.559426 0.283132 0.553953 N\n0.723704 0.440573 0.553929 N\n0.716865 0.276297 0.553936 N\n0.440574 0.716868 0.053953 N\n0.276296 0.559427 0.053929 N\n0.283135 0.723703 0.053936 N\n0.133102 0.202210 0.295749 N\n0.069107 0.866914 0.295756 N\n0.797830 0.930893 0.295768 N\n0.866898 0.797790 0.795749 N\n0.930893 0.133086 0.795756 N\n0.202170 0.069107 0.795768 N\n0.411202 0.312555 0.630207 N\n0.901347 0.588795 0.630194 N\n0.687447 0.098653 0.630195 N\n0.588798 0.687445 0.130207 N\n0.098653 0.411205 0.130194 N\n0.312553 0.901347 0.130195 N\n0.390091 0.452281 0.568017 N\n0.062190 0.609912 0.568021 N\n0.547720 0.937811 0.568024 N\n0.609909 0.547719 0.068017 N\n0.937810 0.390088 0.068021 N\n0.452280 0.062189 0.068024 N\n0.430415 0.364215 0.017079 N\n0.933796 0.569589 0.017066 N\n0.635792 0.066202 0.017070 N\n0.569585 0.635785 0.517079 N\n0.066204 0.430411 0.517066 N\n0.364208 0.933798 0.517070 N\n0.539970 0.405985 0.330831 N\n0.866031 0.460045 0.330822 N\n0.594015 0.133970 0.330821 N\n0.460030 0.594015 0.830831 N\n0.133969 0.539955 0.830822 N\n0.405985 0.866030 0.830821 N\n0.271279 0.381247 0.041784 N\n0.109968 0.728720 0.041776 N\n0.618756 0.890030 0.041788 N\n0.728721 0.618753 0.541784 N\n0.890032 0.271280 0.541776 N\n0.381244 0.109970 0.541788 N\n0.877088 0.424768 0.663743 N\n0.547675 0.122906 0.663737 N\n0.575230 0.452322 0.663750 N\n0.122912 0.575232 0.163743 N\n0.452325 0.877094 0.163737 N\n0.424770 0.547678 0.163750 N\n0.260698 0.456160 0.345468 N\n0.195454 0.739303 0.345466 N\n0.543858 0.804554 0.345476 N\n0.739302 0.543840 0.845468 N\n0.804546 0.260697 0.845466 N\n0.456142 0.195446 0.845476 N\n0.340712 0.294833 0.319926 N\n0.954127 0.659303 0.319924 N\n0.705182 0.045867 0.319927 N\n0.659288 0.705167 0.819926 N\n0.045873 0.340697 0.819924 N\n0.294818 0.954133 0.819927 N\n0.238016 0.468913 0.688207 N\n0.230895 0.761987 0.688201 N\n0.531083 0.769103 0.688218 N\n0.761984 0.531087 0.188207 N\n0.769105 0.238013 0.188201 N\n0.468917 0.230897 0.188218 N\n",
"nsites": 168,
"nelements": 3,
"elements": [
"Sr",
"Sb",
"N"
],
"chemical_system": "N-Sb-Sr",
"density": 5.109626563306252,
"density_atomic": 0.05563396263349373,
"volume": 3019.738160784141,
"volume_molar": 10.824576346777151,
"formula_full": "Sr24 Sb48 N96",
"formula_reduced": "Sr(SbN2)2",
"formula_anonymous": "AB2C4",
"energy": -1049.44424559,
"energy_per_atom": -6.246691938035714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1014.78824559,
"band_gap": 1.1401999999999997,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0369577,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:22.535000Z",
"spacegroup": 173
}
]
}