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_stable&page=12108",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_stable&page=12106",
"results": [
{
"id": "mp-505238",
"created_at": "2022-09-04T14:42:16.156664Z",
"structure_string": "Eu4 Ti4 Ag4 O16\n1.0\n5.228886 0.000000 0.000000\n0.000000 5.245807 0.000000\n0.000000 0.000000 13.562168\nEu Ti Ag O\n4 4 4 16\ndirect\n0.750000 0.007375 0.896808 Eu\n0.750000 0.507375 0.103192 Eu\n0.250000 0.992625 0.103192 Eu\n0.250000 0.492625 0.896808 Eu\n0.750000 0.002340 0.266247 Ti\n0.750000 0.502340 0.733753 Ti\n0.250000 0.997660 0.733753 Ti\n0.250000 0.497660 0.266247 Ti\n0.750000 0.990861 0.573518 Ag\n0.750000 0.490861 0.426482 Ag\n0.250000 0.009139 0.426482 Ag\n0.250000 0.509139 0.573518 Ag\n0.000000 0.750000 0.229016 O\n0.500000 0.250000 0.770984 O\n0.000000 0.250000 0.770984 O\n0.500000 0.750000 0.229016 O\n0.000000 0.750000 0.777141 O\n0.500000 0.250000 0.222859 O\n0.000000 0.250000 0.222859 O\n0.500000 0.750000 0.777141 O\n0.750000 0.979818 0.065484 O\n0.750000 0.479818 0.934516 O\n0.250000 0.020182 0.934516 O\n0.250000 0.520182 0.065484 O\n0.750000 0.008827 0.399026 O\n0.750000 0.508827 0.600974 O\n0.250000 0.991173 0.600974 O\n0.250000 0.491173 0.399026 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Eu",
"Ti",
"Ag",
"O"
],
"chemical_system": "Ag-Eu-O-Ti",
"density": 6.636625469054171,
"density_atomic": 0.07526748934050498,
"volume": 372.0065627980483,
"volume_molar": 8.000985302905809,
"formula_full": "Eu4 Ti4 Ag4 O16",
"formula_reduced": "EuTiAgO4",
"formula_anonymous": "ABCD4",
"energy": -237.74433875,
"energy_per_atom": -8.490869241071428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -226.75233875,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.9985763,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:36.083000Z",
"spacegroup": 57
},
{
"id": "mp-774276",
"created_at": "2022-09-04T14:42:16.208986Z",
"structure_string": "Li8 Cr12 Sn4 O32\n1.0\n8.508411 0.000000 0.000000\n0.000000 8.508411 0.000000\n0.000000 0.000000 8.610572\nLi Cr Sn O\n8 12 4 32\ndirect\n0.749773 0.001219 0.626261 Li\n0.998781 0.250227 0.873739 Li\n0.001219 0.749773 0.373739 Li\n0.250227 0.998781 0.126261 Li\n0.249773 0.498781 0.623739 Li\n0.498781 0.249773 0.376261 Li\n0.501219 0.750227 0.876261 Li\n0.750227 0.501219 0.123739 Li\n0.865533 0.134467 0.250000 Cr\n0.872805 0.380018 0.493290 Cr\n0.880018 0.627195 0.743290 Cr\n0.119982 0.372805 0.243290 Cr\n0.127195 0.619982 0.993290 Cr\n0.134467 0.865533 0.750000 Cr\n0.365533 0.365533 0.000000 Cr\n0.372805 0.119982 0.756710 Cr\n0.380018 0.872805 0.506710 Cr\n0.619982 0.127195 0.006710 Cr\n0.627195 0.880018 0.256710 Cr\n0.634467 0.634467 0.500000 Cr\n0.875988 0.875988 0.000000 Sn\n0.124012 0.124012 0.500000 Sn\n0.375988 0.624012 0.250000 Sn\n0.624012 0.375988 0.750000 Sn\n0.857592 0.123190 0.017393 O\n0.865963 0.900902 0.244578 O\n0.856315 0.618874 0.509338 O\n0.876810 0.142408 0.482607 O\n0.868543 0.390169 0.730060 O\n0.881126 0.356315 0.259338 O\n0.890169 0.631457 0.980060 O\n0.900902 0.865963 0.755422 O\n0.099098 0.134037 0.255422 O\n0.109831 0.368543 0.480060 O\n0.118874 0.643685 0.759338 O\n0.131457 0.609831 0.230060 O\n0.123190 0.857592 0.982607 O\n0.143685 0.381126 0.009338 O\n0.134037 0.099098 0.744578 O\n0.142408 0.876810 0.517393 O\n0.357592 0.376810 0.232607 O\n0.365963 0.599098 0.005422 O\n0.356315 0.881126 0.740662 O\n0.376810 0.357592 0.767393 O\n0.368543 0.109831 0.519940 O\n0.381126 0.143685 0.990662 O\n0.390169 0.868543 0.269940 O\n0.400902 0.634037 0.494578 O\n0.599098 0.365963 0.994578 O\n0.609831 0.131457 0.769940 O\n0.618874 0.856315 0.490662 O\n0.631457 0.890169 0.019940 O\n0.623190 0.642408 0.267393 O\n0.643685 0.118874 0.240662 O\n0.634037 0.400902 0.505422 O\n0.642408 0.623190 0.732607 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Cr",
"Sn",
"O"
],
"chemical_system": "Cr-Li-O-Sn",
"density": 4.438884958676273,
"density_atomic": 0.08983779907115623,
"volume": 623.3456360127999,
"volume_molar": 6.703348503930011,
"formula_full": "Li8 Cr12 Sn4 O32",
"formula_reduced": "Li2Cr3SnO8",
"formula_anonymous": "AB2C3D8",
"energy": -432.50048117,
"energy_per_atom": -7.723222878035714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -386.52848117,
"band_gap": 0.7014999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 32.0005349,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:40.715000Z",
"spacegroup": 96
},
{
"id": "mp-1191153",
"created_at": "2022-09-04T14:42:16.210187Z",
"structure_string": "Lu2 Co12 P7\n1.0\n4.481225 -7.761710 0.000000\n4.481225 7.761710 0.000000\n0.000000 0.000000 3.561212\nLu Co P\n2 12 7\ndirect\n0.333333 0.666667 0.000000 Lu\n0.000000 0.000000 0.500000 Lu\n0.727250 0.958559 0.000000 Co\n0.231309 0.272750 0.000000 Co\n0.041441 0.768691 0.000000 Co\n0.940335 0.452063 0.000000 Co\n0.511727 0.059665 0.000000 Co\n0.547937 0.488273 0.000000 Co\n0.103252 0.386951 0.500000 Co\n0.283699 0.896748 0.500000 Co\n0.613049 0.716301 0.500000 Co\n0.768209 0.200810 0.500000 Co\n0.432601 0.231791 0.500000 Co\n0.799190 0.567399 0.500000 Co\n0.959748 0.218443 0.000000 P\n0.258695 0.040252 0.000000 P\n0.781557 0.741305 0.000000 P\n0.071427 0.624161 0.500000 P\n0.552734 0.928573 0.500000 P\n0.375839 0.447266 0.500000 P\n0.666667 0.333333 0.000000 P\n",
"nsites": 21,
"nelements": 3,
"elements": [
"Lu",
"Co",
"P"
],
"chemical_system": "Co-Lu-P",
"density": 8.53923651191019,
"density_atomic": 0.0847690485357765,
"volume": 247.73193002322088,
"volume_molar": 7.10417406355384,
"formula_full": "Lu2 Co12 P7",
"formula_reduced": "Lu2Co12P7",
"formula_anonymous": "A2B7C12",
"energy": -149.28525534,
"energy_per_atom": -7.108821682857142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -149.28525534,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.9719614,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:32.346000Z",
"spacegroup": 174
},
{
"id": "mp-1079266",
"created_at": "2022-09-04T14:42:16.220196Z",
"structure_string": "Pr6 Al2\n1.0\n3.579887 -6.200546 0.000000\n3.579887 6.200546 0.000000\n0.000000 0.000000 5.472552\nPr Al\n6 2\ndirect\n0.821709 0.178291 0.250000 Pr\n0.821709 0.643418 0.250000 Pr\n0.356582 0.178291 0.250000 Pr\n0.178291 0.821709 0.750000 Pr\n0.178291 0.356582 0.750000 Pr\n0.643418 0.821709 0.750000 Pr\n0.333333 0.666667 0.250000 Al\n0.666667 0.333333 0.750000 Al\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Pr",
"Al"
],
"chemical_system": "Al-Pr",
"density": 6.147339108035884,
"density_atomic": 0.032928416201570734,
"volume": 242.95125374473332,
"volume_molar": 18.288583098365763,
"formula_full": "Pr6 Al2",
"formula_reduced": "Pr3Al",
"formula_anonymous": "AB3",
"energy": -37.53049339,
"energy_per_atom": -4.69131167375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.53049339,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0109288,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:36.942000Z",
"spacegroup": 194
},
{
"id": "mp-1101531",
"created_at": "2022-09-04T14:42:16.240452Z",
"structure_string": "Li18 Co6 P16 O58\n1.0\n4.901702 8.525030 0.000000\n-4.901702 8.525030 0.000000\n0.000000 0.037736 13.744336\nLi Co P O\n18 6 16 58\ndirect\n0.100575 0.238430 0.937060 Li\n0.238430 0.100575 0.437060 Li\n0.094209 0.675728 0.435042 Li\n0.334754 0.332753 0.619704 Li\n0.332753 0.334754 0.119704 Li\n0.001416 0.025877 0.500877 Li\n0.236920 0.663605 0.936294 Li\n0.675728 0.094209 0.935042 Li\n0.327672 0.769420 0.564279 Li\n0.663605 0.236920 0.436294 Li\n0.339216 0.900537 0.064021 Li\n0.769420 0.327672 0.064279 Li\n0.667977 0.665394 0.380275 Li\n0.665394 0.667977 0.880275 Li\n0.900537 0.339216 0.564021 Li\n0.764455 0.902319 0.562795 Li\n0.902319 0.764455 0.062795 Li\n0.025877 0.001416 0.000877 Li\n0.000581 0.436607 0.749828 Co\n0.438058 0.561271 0.748753 Co\n0.561271 0.438059 0.248753 Co\n0.436607 0.000581 0.249828 Co\n0.563672 0.998717 0.750864 Co\n0.998717 0.563672 0.250864 Co\n0.092705 0.225187 0.156721 P\n0.225187 0.092705 0.656721 P\n0.091419 0.679276 0.654419 P\n0.331453 0.333996 0.373171 P\n0.333996 0.331453 0.873171 P\n0.224083 0.686289 0.156101 P\n0.316746 0.776206 0.344469 P\n0.679276 0.091419 0.154419 P\n0.316183 0.908759 0.844322 P\n0.686289 0.224083 0.656101 P\n0.776206 0.316746 0.844469 P\n0.666410 0.665967 0.626690 P\n0.665967 0.666410 0.126690 P\n0.908759 0.316183 0.344322 P\n0.769433 0.910522 0.344295 P\n0.910522 0.769433 0.844295 P\n0.003393 0.212087 0.251393 O\n0.002803 0.225609 0.434216 O\n0.075210 0.254132 0.654625 O\n0.225609 0.002803 0.934216 O\n0.254132 0.075210 0.154625 O\n0.110363 0.371385 0.167143 O\n0.188906 0.324635 0.832631 O\n0.113081 0.513103 0.665404 O\n0.006977 0.761062 0.932833 O\n0.000708 0.781258 0.749392 O\n0.074865 0.674858 0.156788 O\n0.324635 0.188906 0.332631 O\n0.371385 0.110363 0.667143 O\n0.183160 0.488762 0.337191 O\n0.326325 0.335143 0.983180 O\n0.335142 0.326325 0.483180 O\n0.331175 0.483029 0.834616 O\n0.513103 0.113081 0.165404 O\n0.488762 0.183160 0.837191 O\n0.252395 0.667645 0.652686 O\n0.215127 0.788814 0.249504 O\n0.224038 0.774240 0.432985 O\n0.226985 0.777625 0.066473 O\n0.370148 0.520632 0.165207 O\n0.483029 0.331175 0.334616 O\n0.520632 0.370148 0.665207 O\n0.326885 0.748517 0.843733 O\n0.674858 0.074865 0.656788 O\n0.212087 0.003393 0.751393 O\n0.227680 0.998348 0.567944 O\n0.761062 0.006977 0.432833 O\n0.328630 0.925430 0.345920 O\n0.667645 0.252395 0.152686 O\n0.481216 0.628755 0.334228 O\n0.511867 0.673179 0.663387 O\n0.628755 0.481216 0.834228 O\n0.774240 0.224038 0.932985 O\n0.777625 0.226985 0.566473 O\n0.788814 0.215127 0.749504 O\n0.748517 0.326885 0.343733 O\n0.513098 0.812316 0.166924 O\n0.480772 0.889719 0.834411 O\n0.673179 0.511867 0.163387 O\n0.671825 0.662954 0.516688 O\n0.662954 0.671825 0.016688 O\n0.812316 0.513098 0.666924 O\n0.625003 0.888971 0.334069 O\n0.670062 0.814060 0.664969 O\n0.925430 0.328630 0.845920 O\n0.998348 0.227680 0.067944 O\n0.889719 0.480772 0.334411 O\n0.814060 0.670062 0.164969 O\n0.888971 0.625003 0.834069 O\n0.749256 0.919078 0.846033 O\n0.768924 0.994970 0.066021 O\n0.781258 0.000708 0.249392 O\n0.919078 0.749256 0.346033 O\n0.994970 0.768924 0.566021 O\n",
"nsites": 98,
"nelements": 4,
"elements": [
"Li",
"Co",
"P",
"O"
],
"chemical_system": "Co-Li-O-P",
"density": 2.7496782703075398,
"density_atomic": 0.0853158055625095,
"volume": 1148.6734416191732,
"volume_molar": 7.058646074188065,
"formula_full": "Li18 Co6 P16 O58",
"formula_reduced": "Li9Co3P8O29",
"formula_anonymous": "A3B8C9D29",
"energy": -693.59190861,
"energy_per_atom": -7.077468455204082,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -643.91790861,
"band_gap": 1.5756,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.77e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:44.343000Z",
"spacegroup": 9
},
{
"id": "mp-697317",
"created_at": "2022-09-04T14:42:16.287754Z",
"structure_string": "Rb16 Y8 Ti8 P24 O96\n1.0\n10.360345 0.000000 0.000000\n0.000000 10.380566 0.000000\n0.000000 0.032189 20.682808\nRb Y Ti P O\n16 8 8 24 96\ndirect\n0.934263 0.676397 0.713686 Rb\n0.929377 0.678164 0.215856 Rb\n0.792361 0.041892 0.853110 Rb\n0.795064 0.040052 0.352973 Rb\n0.710467 0.453519 0.602565 Rb\n0.707215 0.457837 0.102830 Rb\n0.570995 0.820983 0.964182 Rb\n0.570636 0.818238 0.465559 Rb\n0.434263 0.323603 0.286314 Rb\n0.429377 0.321836 0.784144 Rb\n0.295064 0.959948 0.647027 Rb\n0.292361 0.958108 0.146890 Rb\n0.207215 0.542163 0.897170 Rb\n0.210467 0.546481 0.397435 Rb\n0.070636 0.181762 0.534441 Rb\n0.070995 0.179017 0.035818 Rb\n0.915876 0.833052 0.042149 Y\n0.852396 0.390261 0.423097 Y\n0.585962 0.667570 0.789820 Y\n0.584769 0.667205 0.294898 Y\n0.415876 0.166948 0.957851 Y\n0.352396 0.609739 0.576903 Y\n0.084769 0.332795 0.705102 Y\n0.085962 0.332430 0.210180 Y\n0.918046 0.835507 0.542077 Ti\n0.855575 0.394798 0.927962 Ti\n0.645644 0.101386 0.679616 Ti\n0.643112 0.107244 0.175285 Ti\n0.418046 0.164493 0.457923 Ti\n0.355575 0.605202 0.072038 Ti\n0.145644 0.898614 0.320384 Ti\n0.143112 0.892756 0.824715 Ti\n0.955700 0.006637 0.687051 P\n0.953282 0.012679 0.191644 P\n0.889894 0.720350 0.385836 P\n0.882627 0.704495 0.881141 P\n0.762325 0.364438 0.772927 P\n0.756464 0.364093 0.265448 P\n0.727089 0.117151 0.524029 P\n0.739169 0.133972 0.021666 P\n0.639101 0.799487 0.630300 P\n0.614133 0.794789 0.131927 P\n0.546192 0.489715 0.941530 P\n0.532473 0.472251 0.439922 P\n0.453282 0.987321 0.808356 P\n0.455700 0.993363 0.312949 P\n0.389894 0.279650 0.614164 P\n0.382627 0.295505 0.118859 P\n0.256464 0.635907 0.734552 P\n0.262325 0.635562 0.227073 P\n0.239169 0.866028 0.978334 P\n0.227089 0.882849 0.475971 P\n0.139101 0.200513 0.369700 P\n0.114133 0.205211 0.868073 P\n0.032473 0.527749 0.560078 P\n0.046192 0.510285 0.058470 P\n0.993324 0.643791 0.074611 O\n0.992876 0.674420 0.567176 O\n0.994478 0.805588 0.352737 O\n0.000902 0.781673 0.853851 O\n0.971677 0.919651 0.625511 O\n0.979968 0.919985 0.135582 O\n0.974009 0.454753 0.997795 O\n0.945931 0.462188 0.510459 O\n0.930167 0.578710 0.381383 O\n0.915105 0.556797 0.883105 O\n0.897210 0.392412 0.747060 O\n0.895938 0.395346 0.246653 O\n0.873250 0.765486 0.457525 O\n0.849794 0.755193 0.948276 O\n0.807301 0.990664 0.515129 O\n0.831981 0.021894 0.008823 O\n0.810155 0.014020 0.707149 O\n0.805049 0.016581 0.207020 O\n0.795586 0.223570 0.486560 O\n0.795207 0.255731 0.986552 O\n0.765970 0.336204 0.847615 O\n0.747755 0.315014 0.335550 O\n0.770726 0.729630 0.834423 O\n0.761132 0.743247 0.349953 O\n0.760023 0.779715 0.585976 O\n0.726712 0.770473 0.085334 O\n0.726269 0.158225 0.597182 O\n0.733716 0.162922 0.096018 O\n0.703639 0.244495 0.736847 O\n0.704329 0.254213 0.220496 O\n0.694695 0.483681 0.957334 O\n0.673996 0.481212 0.460661 O\n0.671211 0.478072 0.759528 O\n0.670872 0.483075 0.254197 O\n0.668977 0.745450 0.697180 O\n0.647226 0.743743 0.199384 O\n0.605062 0.102009 0.995974 O\n0.587837 0.094919 0.496470 O\n0.598664 0.943886 0.633873 O\n0.582435 0.943071 0.135278 O\n0.528023 0.041886 0.748389 O\n0.532871 0.056802 0.256381 O\n0.522043 0.582259 0.884868 O\n0.510502 0.539668 0.374435 O\n0.494129 0.723011 0.103082 O\n0.527097 0.727239 0.598124 O\n0.506074 0.853431 0.824282 O\n0.507901 0.859252 0.329300 O\n0.493324 0.356209 0.925389 O\n0.492876 0.325580 0.432824 O\n0.494478 0.194412 0.647263 O\n0.500902 0.218327 0.146149 O\n0.479968 0.080015 0.864418 O\n0.471677 0.080349 0.374489 O\n0.474009 0.545247 0.002205 O\n0.445931 0.537812 0.489541 O\n0.430167 0.421290 0.618617 O\n0.415105 0.443203 0.116895 O\n0.395938 0.604654 0.753347 O\n0.397210 0.607588 0.252940 O\n0.373250 0.234514 0.542475 O\n0.349794 0.244807 0.051724 O\n0.331981 0.978106 0.991177 O\n0.307301 0.009336 0.484871 O\n0.305049 0.983419 0.792980 O\n0.310155 0.985980 0.292851 O\n0.295207 0.744269 0.013448 O\n0.295586 0.776430 0.513440 O\n0.247755 0.684986 0.664450 O\n0.265970 0.663796 0.152385 O\n0.261132 0.256753 0.650047 O\n0.270726 0.270370 0.165577 O\n0.260023 0.220285 0.414024 O\n0.226712 0.229527 0.914666 O\n0.226269 0.841775 0.402818 O\n0.233716 0.837078 0.903982 O\n0.204329 0.745787 0.779504 O\n0.203639 0.755505 0.263153 O\n0.173996 0.518788 0.539339 O\n0.194695 0.516319 0.042666 O\n0.170872 0.516925 0.745803 O\n0.171211 0.521928 0.240472 O\n0.168977 0.254550 0.302820 O\n0.147226 0.256257 0.800616 O\n0.087837 0.905081 0.503530 O\n0.105062 0.897991 0.004026 O\n0.098664 0.056114 0.366127 O\n0.082435 0.056929 0.864722 O\n0.032871 0.943198 0.743619 O\n0.028023 0.958114 0.251611 O\n0.010502 0.460332 0.625565 O\n0.022043 0.417741 0.115132 O\n0.027097 0.272761 0.401876 O\n0.994129 0.276989 0.896918 O\n0.007901 0.140748 0.670700 O\n0.006074 0.146569 0.175718 O\n",
"nsites": 152,
"nelements": 5,
"elements": [
"Rb",
"Y",
"Ti",
"P",
"O"
],
"chemical_system": "O-P-Rb-Ti-Y",
"density": 3.5392602213103537,
"density_atomic": 0.06833431350996436,
"volume": 2224.3583375990993,
"volume_molar": 8.812762506382484,
"formula_full": "Rb16 Y8 Ti8 P24 O96",
"formula_reduced": "Rb2YTi(PO4)3",
"formula_anonymous": "ABC2D3E12",
"energy": -1205.09058536,
"energy_per_atom": -7.928227535263158,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1139.13858536,
"band_gap": 2.3093000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018049,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.584000Z",
"spacegroup": 4
},
{
"id": "mp-1329157",
"created_at": "2022-09-04T14:42:16.331010Z",
"structure_string": "Al4 Cu6 O12\n1.0\n11.339832 0.000000 0.000000\n0.000000 2.865373 0.000000\n0.000000 1.421998 7.668789\nAl Cu O\n4 6 12\ndirect\n0.003314 0.999818 0.007892 Al\n0.996365 0.671251 0.660853 Al\n0.503314 0.000182 0.992108 Al\n0.496365 0.328749 0.339147 Al\n0.745110 0.895697 0.211755 Cu\n0.749462 0.218616 0.559377 Cu\n0.754077 0.547829 0.902221 Cu\n0.254077 0.452171 0.097779 Cu\n0.249462 0.781384 0.440623 Cu\n0.245110 0.104303 0.788245 Cu\n0.415714 0.441573 0.108678 O\n0.404953 0.788401 0.416623 O\n0.398590 0.095106 0.803302 O\n0.898590 0.904894 0.196698 O\n0.904953 0.211599 0.583377 O\n0.915714 0.558427 0.891322 O\n0.095571 0.462701 0.083922 O\n0.098555 0.763684 0.471428 O\n0.084532 0.116260 0.773267 O\n0.584532 0.883740 0.226733 O\n0.598555 0.236316 0.528572 O\n0.595571 0.537299 0.916078 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Al",
"Cu",
"O"
],
"chemical_system": "Al-Cu-O",
"density": 4.539478321633228,
"density_atomic": 0.08828930686871268,
"volume": 249.1807986749095,
"volume_molar": 6.820917474134212,
"formula_full": "Al4 Cu6 O12",
"formula_reduced": "Al2(CuO2)3",
"formula_anonymous": "A2B3C6",
"energy": -137.62540677,
"energy_per_atom": -6.255700307727273,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -129.38140677,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9461791,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:30.553000Z",
"spacegroup": 4
},
{
"id": "mp-760245",
"created_at": "2022-09-04T14:42:16.157616Z",
"structure_string": "Li3 Mn3 V3 P6 H6 O30\n1.0\n7.351910 0.000000 0.000000\n-0.668738 8.090821 0.000000\n-2.343548 -3.868573 9.044094\nLi Mn V P H O\n3 3 3 6 6 30\ndirect\n0.010707 0.765952 0.162596 Li\n0.656276 0.569134 0.504443 Li\n0.988332 0.233802 0.837046 Li\n0.334832 0.668149 0.333588 Mn\n0.660077 0.332567 0.665694 Mn\n0.001914 0.001688 0.000851 Mn\n0.172569 0.833856 0.665705 V\n0.831719 0.165633 0.332907 V\n0.498843 0.499387 0.999729 V\n0.757990 0.923576 0.525087 P\n0.912745 0.410307 0.140807 P\n0.421634 0.257596 0.192874 P\n0.582783 0.744425 0.807592 P\n0.085912 0.590487 0.859337 P\n0.243268 0.076665 0.473750 P\n0.744527 0.897589 0.089744 H\n0.573206 0.777168 0.237496 H\n0.094830 0.555542 0.428732 H\n0.918738 0.435913 0.577765 H\n0.423675 0.222898 0.762537 H\n0.256450 0.102345 0.909534 H\n0.208816 0.900110 0.341508 O\n0.869857 0.976009 0.149652 O\n0.103536 0.536753 0.176339 O\n0.463939 0.675059 0.183620 O\n0.762313 0.951998 0.380288 O\n0.762195 0.528838 0.109031 O\n0.433303 0.289451 0.049557 O\n0.203719 0.657635 0.482553 O\n0.565055 0.802731 0.493398 O\n0.226298 0.143746 0.158643 O\n0.456164 0.433760 0.325423 O\n0.889559 0.238812 0.006029 O\n0.423581 0.854707 0.775209 O\n0.906333 0.803980 0.557887 O\n0.095659 0.625362 0.718686 O\n0.903698 0.376586 0.281976 O\n0.085767 0.188249 0.440586 O\n0.578708 0.145671 0.226232 O\n0.109331 0.761692 0.994384 O\n0.559442 0.573728 0.671913 O\n0.776188 0.863747 0.845328 O\n0.438843 0.189122 0.506878 O\n0.793446 0.357245 0.517012 O\n0.567493 0.707130 0.947438 O\n0.236346 0.471763 0.890974 O\n0.232418 0.045136 0.617262 O\n0.532945 0.324497 0.815640 O\n0.895166 0.462795 0.822277 O\n0.130896 0.023850 0.850043 O\n0.792851 0.101311 0.655847 O\n",
"nsites": 51,
"nelements": 6,
"elements": [
"Li",
"Mn",
"V",
"P",
"H",
"O"
],
"chemical_system": "H-Li-Mn-O-P-V",
"density": 3.1185747443178657,
"density_atomic": 0.09480087233532226,
"volume": 537.9697332278417,
"volume_molar": 6.352410702191594,
"formula_full": "Li3 Mn3 V3 P6 H6 O30",
"formula_reduced": "LiMnVP2(HO5)2",
"formula_anonymous": "ABCD2E2F10",
"energy": -380.57080273,
"energy_per_atom": -7.46217260254902,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -349.85680273,
"band_gap": 0.7376999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.0000005,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:47.761000Z",
"spacegroup": 1
},
{
"id": "mp-23415",
"created_at": "2022-09-04T14:42:16.159129Z",
"structure_string": "Tl4 Fe4 I12\n1.0\n4.009761 0.000000 0.000000\n0.000000 9.824469 0.000000\n0.000000 0.000000 16.127104\nTl Fe I\n4 4 12\ndirect\n0.750000 0.556920 0.172738 Tl\n0.750000 0.056920 0.327262 Tl\n0.250000 0.443080 0.827262 Tl\n0.250000 0.943080 0.672738 Tl\n0.250000 0.649175 0.451018 Fe\n0.750000 0.350825 0.548982 Fe\n0.750000 0.850825 0.951018 Fe\n0.250000 0.149175 0.048982 Fe\n0.250000 0.688958 0.999761 I\n0.750000 0.733118 0.800693 I\n0.750000 0.487092 0.410171 I\n0.750000 0.233118 0.699307 I\n0.250000 0.012908 0.910171 I\n0.250000 0.188958 0.500239 I\n0.250000 0.512908 0.589829 I\n0.750000 0.311042 0.000239 I\n0.750000 0.811042 0.499761 I\n0.750000 0.987092 0.089829 I\n0.250000 0.266882 0.199307 I\n0.250000 0.766882 0.300693 I\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Tl",
"Fe",
"I"
],
"chemical_system": "Fe-I-Tl",
"density": 6.701062410837013,
"density_atomic": 0.031480819912275,
"volume": 635.3074683484213,
"volume_molar": 19.129555001367187,
"formula_full": "Tl4 Fe4 I12",
"formula_reduced": "TlFeI3",
"formula_anonymous": "ABC3",
"energy": -69.87674656,
"energy_per_atom": -3.493837328,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -65.32874656,
"band_gap": 0.0746000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0046212,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:45.983000Z",
"spacegroup": 62
},
{
"id": "mp-1194708",
"created_at": "2022-09-04T14:42:16.164254Z",
"structure_string": "Gd4 Cu24\n1.0\n0.000000 -5.057707 0.000000\n-8.026567 0.000000 0.000000\n0.000000 0.000000 -9.982980\nGd Cu\n4 24\ndirect\n0.750000 0.240946 0.064763 Gd\n0.750000 0.740946 0.435237 Gd\n0.250000 0.759054 0.935237 Gd\n0.250000 0.259054 0.564763 Gd\n0.750000 0.351705 0.354641 Cu\n0.750000 0.851705 0.145359 Cu\n0.250000 0.648295 0.645359 Cu\n0.250000 0.148295 0.854641 Cu\n0.750000 0.185791 0.758840 Cu\n0.750000 0.685791 0.741160 Cu\n0.250000 0.814209 0.241160 Cu\n0.250000 0.314209 0.258840 Cu\n0.750000 0.438225 0.594117 Cu\n0.750000 0.938225 0.905883 Cu\n0.250000 0.561775 0.405883 Cu\n0.250000 0.061775 0.094117 Cu\n0.750000 0.104170 0.518502 Cu\n0.750000 0.604170 0.981498 Cu\n0.250000 0.895830 0.481498 Cu\n0.250000 0.395830 0.018502 Cu\n0.007085 0.438224 0.808985 Cu\n0.492915 0.938224 0.691015 Cu\n0.507085 0.561776 0.191015 Cu\n0.992915 0.061776 0.308985 Cu\n0.992915 0.561776 0.191015 Cu\n0.507085 0.061776 0.308985 Cu\n0.492915 0.438224 0.808985 Cu\n0.007085 0.938224 0.691015 Cu\n",
"nsites": 28,
"nelements": 2,
"elements": [
"Gd",
"Cu"
],
"chemical_system": "Cu-Gd",
"density": 8.826165403467234,
"density_atomic": 0.06908986254027316,
"volume": 405.2692966884762,
"volume_molar": 8.716388394157876,
"formula_full": "Gd4 Cu24",
"formula_reduced": "GdCu6",
"formula_anonymous": "AB6",
"energy": -158.72027279,
"energy_per_atom": -5.668581171071429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -158.72027279,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.3340846,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:40.858000Z",
"spacegroup": 62
},
{
"id": "mp-755424",
"created_at": "2022-09-04T14:42:16.164690Z",
"structure_string": "Mn6 O7 F5\n1.0\n5.550697 0.000000 0.000000\n1.793944 5.284419 0.000000\n2.188877 1.419757 6.874933\nMn O F\n6 7 5\ndirect\n0.302098 0.320842 0.161867 Mn\n0.653062 0.674108 0.324023 Mn\n0.370388 0.337454 0.682312 Mn\n0.645813 0.691708 0.835827 Mn\n0.002318 0.023595 0.496158 Mn\n0.009465 0.970743 0.002943 Mn\n0.347188 0.981656 0.329477 O\n0.765097 0.763728 0.037147 O\n0.226379 0.208744 0.971736 O\n0.573514 0.578248 0.624023 O\n0.663179 0.047062 0.664012 O\n0.961626 0.374036 0.323120 O\n0.300581 0.667094 0.005059 O\n0.048545 0.638990 0.668862 F\n0.129684 0.117006 0.693167 F\n0.417653 0.425773 0.363048 F\n0.892869 0.899733 0.308533 F\n0.690538 0.279476 0.008686 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.418751193375282,
"density_atomic": 0.08926049045502485,
"volume": 201.65696948606342,
"volume_molar": 6.746703641556105,
"formula_full": "Mn6 O7 F5",
"formula_reduced": "Mn6O7F5",
"formula_anonymous": "A5B6C7",
"energy": -139.24286284000002,
"energy_per_atom": -7.735714602222223,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -122.11586284,
"band_gap": 0.1764999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.0003008,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:31.090000Z",
"spacegroup": 1
},
{
"id": "mp-1097113",
"created_at": "2022-09-04T14:42:16.175145Z",
"structure_string": "Be2 Cu1 Pd1\n1.0\n-7.313382 0.000000 -4.222383\n-7.694768 -0.001372 4.882963\n-5.002070 7.614729 0.219073\nBe Cu Pd\n2 1 1\ndirect\n0.746776 0.000000 0.000000 Be\n0.253224 0.000000 0.000000 Be\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.000000 Pd\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Be",
"Cu",
"Pd"
],
"chemical_system": "Be-Cu-Pd",
"density": 0.6010518648053714,
"density_atomic": 0.007701711637026884,
"volume": 519.3650695475964,
"volume_molar": 78.19223886607037,
"formula_full": "Be2 Cu1 Pd1",
"formula_reduced": "Be2CuPd",
"formula_anonymous": "ABC2",
"energy": -9.08883975,
"energy_per_atom": -2.2722099375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.08883975,
"band_gap": 1.1635,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008664,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.963000Z",
"spacegroup": 71
}
]
}