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=12175",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_theoretical&page=12173",
"results": [
{
"id": "mp-1189477",
"created_at": "2022-09-04T14:40:54.051366Z",
"structure_string": "Cs4 Fe2 O2 F10\n1.0\n4.216892 -4.984095 0.000000\n4.216892 4.984095 0.000000\n0.000000 0.000000 9.469777\nCs Fe O F\n4 2 2 10\ndirect\n0.213496 0.786504 0.500000 Cs\n0.213496 0.786504 0.000000 Cs\n0.786504 0.213496 0.500000 Cs\n0.786504 0.213496 0.000000 Cs\n0.270955 0.270955 0.250000 Fe\n0.729045 0.729045 0.750000 Fe\n0.519872 0.519872 0.250000 O\n0.480128 0.480128 0.750000 O\n0.495094 0.106905 0.250000 F\n0.893095 0.504906 0.750000 F\n0.504906 0.893095 0.750000 F\n0.106905 0.495094 0.250000 F\n0.043911 0.043911 0.250000 F\n0.956089 0.956089 0.750000 F\n0.298050 0.298050 0.454144 F\n0.701950 0.701950 0.545856 F\n0.298050 0.298050 0.045856 F\n0.701950 0.701950 0.954144 F\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Cs",
"Fe",
"O",
"F"
],
"chemical_system": "Cs-F-Fe-O",
"density": 3.609645672154898,
"density_atomic": 0.045219313768318774,
"volume": 398.05999914600716,
"volume_molar": 13.317629698792972,
"formula_full": "Cs4 Fe2 O2 F10",
"formula_reduced": "Cs2FeOF5",
"formula_anonymous": "ABC2D5",
"energy": -91.21193968,
"energy_per_atom": -5.067329982222223,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.70593968,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:00.900000Z",
"spacegroup": 63
},
{
"id": "mp-19828",
"created_at": "2022-09-04T14:40:52.723991Z",
"structure_string": "Pu1 Ru3 C1\n1.0\n4.167104 0.000000 0.000000\n0.000000 4.167104 0.000000\n0.000000 0.000000 4.167104\nPu Ru C\n1 3 1\ndirect\n0.000000 0.000000 0.000000 Pu\n0.000000 0.500000 0.500000 Ru\n0.500000 0.500000 0.000000 Ru\n0.500000 0.000000 0.500000 Ru\n0.500000 0.500000 0.500000 C\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Pu",
"Ru",
"C"
],
"chemical_system": "C-Pu-Ru",
"density": 12.833033203001092,
"density_atomic": 0.06909824006240589,
"volume": 72.36074313157995,
"volume_molar": 8.715331612731553,
"formula_full": "Pu1 Ru3 C1",
"formula_reduced": "PuRu3C",
"formula_anonymous": "ABC3",
"energy": -50.09900496,
"energy_per_atom": -10.019800992,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -50.09900496,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.1558299,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:12.321000Z",
"spacegroup": 221
},
{
"id": "mp-1199972",
"created_at": "2022-09-04T14:40:41.145756Z",
"structure_string": "Ho10 Mn13 C18\n1.0\n-5.020679 -5.020679 5.020679\n-5.020679 5.020679 -5.020679\n5.020679 -5.020679 -5.020679\nHo Mn C\n10 13 18\ndirect\n0.500000 0.750000 0.250000 Ho\n0.750000 0.500000 0.250000 Ho\n0.250000 0.750000 0.500000 Ho\n0.250000 0.500000 0.750000 Ho\n0.500000 0.250000 0.750000 Ho\n0.750000 0.250000 0.500000 Ho\n0.409117 0.000000 0.000000 Ho\n0.000000 0.409117 0.000000 Ho\n0.000000 0.000000 0.409117 Ho\n0.590883 0.590883 0.590883 Ho\n0.000000 0.000000 0.000000 Mn\n0.666045 0.820047 0.000000 Mn\n0.845999 0.179953 0.179953 Mn\n0.666045 0.000000 0.820047 Mn\n0.820047 0.666045 0.000000 Mn\n0.000000 0.666045 0.820047 Mn\n0.179953 0.845999 0.179953 Mn\n0.179953 0.179953 0.845999 Mn\n0.000000 0.820047 0.666045 Mn\n0.820047 0.000000 0.666045 Mn\n0.333955 0.333955 0.154001 Mn\n0.154001 0.333955 0.333955 Mn\n0.333955 0.154001 0.333955 Mn\n0.703511 0.219771 0.000000 C\n0.483739 0.780229 0.780229 C\n0.703511 0.000000 0.219771 C\n0.219771 0.703511 0.000000 C\n0.000000 0.703511 0.219771 C\n0.780229 0.483739 0.780229 C\n0.780229 0.780229 0.483739 C\n0.000000 0.219771 0.703511 C\n0.219771 0.000000 0.703511 C\n0.296489 0.296489 0.516261 C\n0.516261 0.296489 0.296489 C\n0.296489 0.516261 0.296489 C\n0.568734 0.568734 0.000000 C\n0.000000 0.431266 0.431266 C\n0.568734 0.000000 0.568734 C\n0.000000 0.568734 0.568734 C\n0.431266 0.000000 0.431266 C\n0.431266 0.431266 0.000000 C\n",
"nsites": 41,
"nelements": 3,
"elements": [
"Ho",
"Mn",
"C"
],
"chemical_system": "C-Ho-Mn",
"density": 8.46192798434694,
"density_atomic": 0.08099095113127529,
"volume": 506.22939263356216,
"volume_molar": 7.435572339728338,
"formula_full": "Ho10 Mn13 C18",
"formula_reduced": "Ho10Mn13C18",
"formula_anonymous": "A10B13C18",
"energy": -344.39963023,
"energy_per_atom": -8.399990981219512,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -344.39963023,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0539708,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:08.186000Z",
"spacegroup": 217
},
{
"id": "mp-707293",
"created_at": "2022-09-04T14:40:41.157193Z",
"structure_string": "H16 S16 O56\n1.0\n7.912970 6.521709 0.000000\n-7.912970 6.521709 0.000000\n0.000000 4.504766 12.244018\nH S O\n16 16 56\ndirect\n0.191298 0.031817 0.393365 H\n0.968183 0.808702 0.106635 H\n0.808702 0.968183 0.606635 H\n0.031817 0.191298 0.893365 H\n0.037544 0.376647 0.102305 H\n0.623353 0.962456 0.397695 H\n0.962456 0.623353 0.897695 H\n0.376647 0.037544 0.602305 H\n0.165657 0.547663 0.407546 H\n0.452337 0.834343 0.092454 H\n0.834343 0.452337 0.592454 H\n0.547663 0.165657 0.907546 H\n0.427748 0.547547 0.939876 H\n0.452453 0.572252 0.560124 H\n0.572252 0.452453 0.060124 H\n0.547547 0.427748 0.439876 H\n0.188607 0.359274 0.361052 S\n0.640726 0.811393 0.138948 S\n0.811393 0.640726 0.638948 S\n0.359274 0.188607 0.861052 S\n0.360888 0.360869 0.153178 S\n0.639131 0.639112 0.346822 S\n0.639112 0.639131 0.846822 S\n0.360869 0.360888 0.653178 S\n0.834367 0.185204 0.856523 S\n0.814796 0.165633 0.643477 S\n0.165633 0.814796 0.143477 S\n0.185204 0.834367 0.356523 S\n0.813901 0.347083 0.132922 S\n0.652917 0.186099 0.367078 S\n0.186099 0.652917 0.867078 S\n0.347083 0.813901 0.632922 S\n0.329310 0.432960 0.252575 O\n0.567040 0.670690 0.247425 O\n0.670690 0.567040 0.747425 O\n0.432960 0.329310 0.752575 O\n0.876105 0.123895 0.750000 O\n0.123895 0.876105 0.250000 O\n0.781720 0.218280 0.250000 O\n0.218280 0.781720 0.750000 O\n0.069003 0.357820 0.321851 O\n0.642180 0.930997 0.178149 O\n0.930997 0.642180 0.678149 O\n0.357820 0.069003 0.821851 O\n0.215039 0.238236 0.421944 O\n0.761764 0.784961 0.078056 O\n0.784961 0.761764 0.578056 O\n0.238236 0.215039 0.921944 O\n0.216137 0.473495 0.420830 O\n0.526505 0.783863 0.079170 O\n0.783863 0.526505 0.579170 O\n0.473495 0.216137 0.920830 O\n0.330800 0.447296 0.061776 O\n0.552704 0.669200 0.438224 O\n0.669200 0.552704 0.938224 O\n0.447296 0.330800 0.561776 O\n0.519465 0.384274 0.132922 O\n0.615726 0.480535 0.367078 O\n0.480535 0.615726 0.867078 O\n0.384274 0.519465 0.632922 O\n0.294431 0.217352 0.192156 O\n0.782648 0.705569 0.307844 O\n0.705569 0.782648 0.807844 O\n0.217352 0.294431 0.692156 O\n0.698517 0.103960 0.920231 O\n0.896040 0.301483 0.579769 O\n0.301483 0.896040 0.079769 O\n0.103960 0.698517 0.420231 O\n0.862735 0.331998 0.819427 O\n0.668002 0.137265 0.680573 O\n0.137265 0.668002 0.180573 O\n0.331998 0.862735 0.319427 O\n0.936143 0.131694 0.917358 O\n0.868306 0.063857 0.582642 O\n0.063857 0.868306 0.082642 O\n0.131694 0.936143 0.417358 O\n0.957078 0.052710 0.201428 O\n0.947290 0.042922 0.298572 O\n0.042922 0.947290 0.798572 O\n0.052710 0.957078 0.701428 O\n0.963900 0.326371 0.077627 O\n0.673629 0.036100 0.422373 O\n0.036100 0.673629 0.922373 O\n0.326371 0.963900 0.577627 O\n0.834053 0.477344 0.161521 O\n0.522656 0.165947 0.338479 O\n0.165947 0.522656 0.838479 O\n0.477344 0.834053 0.661521 O\n",
"nsites": 88,
"nelements": 3,
"elements": [
"H",
"S",
"O"
],
"chemical_system": "H-O-S",
"density": 1.8726203443600091,
"density_atomic": 0.0696350322868858,
"volume": 1263.7317325775523,
"volume_molar": 8.648148155068975,
"formula_full": "H16 S16 O56",
"formula_reduced": "H2S2O7",
"formula_anonymous": "A2B2C7",
"energy": -522.69937032,
"energy_per_atom": -5.939765571818182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -484.22737032,
"band_gap": 3.5825,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003945,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:04.226000Z",
"spacegroup": 15
},
{
"id": "mp-1198688",
"created_at": "2022-09-04T14:40:41.159631Z",
"structure_string": "Ca8 Al16 H64\n1.0\n9.090475 0.000000 0.000000\n0.000000 9.485150 0.000000\n0.000000 0.000000 13.562840\nCa Al H\n8 16 64\ndirect\n0.717426 0.468005 0.606613 Ca\n0.282574 0.031995 0.106613 Ca\n0.782574 0.968005 0.393387 Ca\n0.217426 0.531995 0.893387 Ca\n0.282574 0.531995 0.393387 Ca\n0.717426 0.968005 0.893387 Ca\n0.217426 0.031995 0.606613 Ca\n0.782574 0.468005 0.106613 Ca\n0.495010 0.222454 0.439706 Al\n0.504990 0.277546 0.939706 Al\n0.004990 0.722454 0.560294 Al\n0.995010 0.777546 0.060294 Al\n0.504990 0.777546 0.560294 Al\n0.495010 0.722454 0.060294 Al\n0.995010 0.277546 0.439706 Al\n0.004990 0.222454 0.939706 Al\n0.820046 0.108403 0.655867 Al\n0.179954 0.391597 0.155867 Al\n0.679954 0.608403 0.344133 Al\n0.320046 0.891597 0.844133 Al\n0.179954 0.891597 0.344133 Al\n0.820046 0.608403 0.844133 Al\n0.320046 0.391597 0.655867 Al\n0.679954 0.108403 0.155867 Al\n0.604942 0.336401 0.490975 H\n0.395058 0.163599 0.990975 H\n0.895058 0.836401 0.509025 H\n0.104942 0.663599 0.009025 H\n0.395058 0.663599 0.509025 H\n0.604942 0.836401 0.009025 H\n0.104942 0.163599 0.490975 H\n0.895058 0.336401 0.990975 H\n0.910151 0.614876 0.628444 H\n0.089849 0.885124 0.128444 H\n0.589849 0.114876 0.371556 H\n0.410151 0.385124 0.871556 H\n0.089849 0.385124 0.371556 H\n0.910151 0.114876 0.871556 H\n0.410151 0.885124 0.628444 H\n0.589849 0.614876 0.128444 H\n0.617960 0.687773 0.629154 H\n0.382040 0.812227 0.129154 H\n0.882040 0.187773 0.370846 H\n0.117960 0.312227 0.870846 H\n0.382040 0.312227 0.370846 H\n0.617960 0.187773 0.870846 H\n0.117960 0.812227 0.629154 H\n0.882040 0.687773 0.129154 H\n0.907792 0.367581 0.523339 H\n0.092208 0.132419 0.023339 H\n0.592208 0.867581 0.476661 H\n0.407792 0.632419 0.976661 H\n0.092208 0.632419 0.476661 H\n0.907792 0.867581 0.976661 H\n0.407792 0.132419 0.523339 H\n0.592208 0.367581 0.023339 H\n0.995433 0.083350 0.668072 H\n0.004567 0.416650 0.168072 H\n0.504567 0.583350 0.331928 H\n0.495433 0.916650 0.831928 H\n0.004567 0.916650 0.331928 H\n0.995433 0.583350 0.831928 H\n0.495433 0.416650 0.668072 H\n0.504567 0.083350 0.168072 H\n0.773053 0.086921 0.540095 H\n0.226947 0.413079 0.040095 H\n0.726947 0.586921 0.459905 H\n0.273053 0.913079 0.959905 H\n0.226947 0.913079 0.459905 H\n0.773053 0.586921 0.959905 H\n0.273053 0.413079 0.540095 H\n0.726947 0.086921 0.040095 H\n0.774515 0.267401 0.687019 H\n0.225485 0.232599 0.187019 H\n0.725485 0.767401 0.312981 H\n0.274515 0.732599 0.812981 H\n0.225485 0.732599 0.312981 H\n0.774515 0.767401 0.812981 H\n0.274515 0.232599 0.687019 H\n0.725485 0.267401 0.187019 H\n0.732695 0.995831 0.724817 H\n0.267305 0.504169 0.224817 H\n0.767305 0.495831 0.275183 H\n0.232695 0.004169 0.775183 H\n0.267305 0.004169 0.275183 H\n0.732695 0.495831 0.775183 H\n0.232695 0.504169 0.724817 H\n0.767305 0.995831 0.224817 H\n",
"nsites": 88,
"nelements": 3,
"elements": [
"Ca",
"Al",
"H"
],
"chemical_system": "Al-Ca-H",
"density": 1.1598530325139547,
"density_atomic": 0.07524909023036877,
"volume": 1169.4493545449573,
"volume_molar": 8.002941619046453,
"formula_full": "Ca8 Al16 H64",
"formula_reduced": "Ca(AlH4)2",
"formula_anonymous": "AB2C8",
"energy": -318.39536644000003,
"energy_per_atom": -3.6181291640909095,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -306.93936644,
"band_gap": 4.7209,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005832,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:05.067000Z",
"spacegroup": 61
},
{
"id": "mp-510619",
"created_at": "2022-09-04T14:40:52.605271Z",
"structure_string": "Fe12 Mo12 N4\n1.0\n0.000000 5.517761 5.517761\n5.517761 0.000000 5.517761\n5.517761 5.517761 0.000000\nFe Mo N\n12 12 4\ndirect\n0.125000 0.625000 0.625000 Fe\n0.625000 0.125000 0.625000 Fe\n0.625000 0.625000 0.125000 Fe\n0.625000 0.625000 0.625000 Fe\n0.731144 0.422952 0.422952 Fe\n0.422952 0.731144 0.422952 Fe\n0.422952 0.422952 0.731144 Fe\n0.422952 0.422952 0.422952 Fe\n0.518856 0.827048 0.827048 Fe\n0.827048 0.518856 0.827048 Fe\n0.827048 0.827048 0.518856 Fe\n0.827048 0.827048 0.827048 Fe\n0.797779 0.797779 0.202221 Mo\n0.202221 0.202221 0.797779 Mo\n0.797779 0.202221 0.797779 Mo\n0.202221 0.797779 0.202221 Mo\n0.202221 0.797779 0.797779 Mo\n0.797779 0.202221 0.202221 Mo\n0.452221 0.452221 0.047779 Mo\n0.047779 0.047779 0.452221 Mo\n0.452221 0.047779 0.452221 Mo\n0.047779 0.452221 0.047779 Mo\n0.047779 0.452221 0.452221 Mo\n0.452221 0.047779 0.047779 Mo\n0.625000 0.125000 0.125000 N\n0.125000 0.625000 0.125000 N\n0.125000 0.125000 0.625000 N\n0.125000 0.125000 0.125000 N\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Fe",
"Mo",
"N"
],
"chemical_system": "Fe-Mo-N",
"density": 9.278933999945165,
"density_atomic": 0.08333729119527894,
"volume": 335.9840426585188,
"volume_molar": 7.2262257071551605,
"formula_full": "Fe12 Mo12 N4",
"formula_reduced": "Fe3Mo3N",
"formula_anonymous": "AB3C3",
"energy": -270.33614691,
"energy_per_atom": -9.654862389642858,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -268.89214691,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.3841153,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:00.588000Z",
"spacegroup": 227
},
{
"id": "mp-554121",
"created_at": "2022-09-04T14:40:54.768265Z",
"structure_string": "Na1 Hf2 V1 F11\n1.0\n3.430181 4.624578 0.000000\n-3.430181 4.624578 0.000000\n0.000000 3.408907 7.035050\nNa Hf V F\n1 2 1 11\ndirect\n0.000000 0.000000 0.000000 Na\n0.496317 0.496317 0.234227 Hf\n0.503683 0.503683 0.765773 Hf\n0.000000 0.000000 0.500000 V\n0.198292 0.776520 0.306714 F\n0.223480 0.801708 0.693286 F\n0.801708 0.223480 0.693286 F\n0.776520 0.198292 0.306714 F\n0.500000 0.500000 0.500000 F\n0.667582 0.332418 0.000000 F\n0.332418 0.667582 0.000000 F\n0.745830 0.745830 0.648531 F\n0.254170 0.254170 0.351469 F\n0.731314 0.731314 0.111704 F\n0.268686 0.268686 0.888296 F\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Na",
"Hf",
"V",
"F"
],
"chemical_system": "F-Hf-Na-V",
"density": 4.760697699050345,
"density_atomic": 0.06720551742111952,
"volume": 223.1959603258141,
"volume_molar": 8.960783267636188,
"formula_full": "Na1 Hf2 V1 F11",
"formula_reduced": "NaHf2VF11",
"formula_anonymous": "ABC2D11",
"energy": -108.76616536,
"energy_per_atom": -7.2510776906666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -101.98416536,
"band_gap": 3.1712,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9986076,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:24.640000Z",
"spacegroup": 12
},
{
"id": "mp-1007663",
"created_at": "2022-09-04T14:40:54.078235Z",
"structure_string": "Ho1 Tl1 Te2\n1.0\n8.337576 -2.215701 0.000000\n8.337576 2.215701 0.000000\n7.748757 0.000000 3.792266\nHo Tl Te\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ho\n0.500000 0.500000 0.500000 Tl\n0.737044 0.737044 0.737044 Te\n0.262956 0.262956 0.262956 Te\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ho",
"Tl",
"Te"
],
"chemical_system": "Ho-Te-Tl",
"density": 7.401355495811659,
"density_atomic": 0.0285482994756659,
"volume": 140.11342438836098,
"volume_molar": 21.094569100808172,
"formula_full": "Ho1 Tl1 Te2",
"formula_reduced": "HoTlTe2",
"formula_anonymous": "ABC2",
"energy": -18.24649196,
"energy_per_atom": -4.56162299,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.40249196,
"band_gap": 0.8373000000000008,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009214,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:01.582000Z",
"spacegroup": 166
},
{
"id": "mp-560489",
"created_at": "2022-09-04T14:40:41.072462Z",
"structure_string": "Gd4 I12 O36\n1.0\n8.661065 0.000000 0.000000\n0.000000 7.286517 0.000000\n0.000000 2.448114 13.416562\nGd I O\n4 12 36\ndirect\n0.754707 0.826731 0.645392 Gd\n0.254707 0.173269 0.854608 Gd\n0.745293 0.826731 0.145392 Gd\n0.245293 0.173269 0.354608 Gd\n0.979758 0.733377 0.390465 I\n0.793783 0.167773 0.889613 I\n0.293783 0.832227 0.610387 I\n0.043555 0.668057 0.856893 I\n0.520242 0.733377 0.890465 I\n0.479758 0.266623 0.109535 I\n0.206217 0.832227 0.110387 I\n0.706217 0.167773 0.389613 I\n0.456445 0.668057 0.356893 I\n0.956445 0.331943 0.143107 I\n0.020242 0.266623 0.609535 I\n0.543555 0.331943 0.643107 I\n0.531965 0.661461 0.231953 O\n0.310995 0.852274 0.323434 O\n0.669061 0.967260 0.488284 O\n0.165732 0.639188 0.045278 O\n0.971997 0.161521 0.817718 O\n0.027781 0.979184 0.386460 O\n0.207211 0.231094 0.675164 O\n0.792789 0.768906 0.324836 O\n0.577946 0.678931 0.020768 O\n0.830939 0.967260 0.988284 O\n0.472219 0.979184 0.886460 O\n0.330939 0.032740 0.511716 O\n0.031965 0.338539 0.268047 O\n0.972219 0.020816 0.613540 O\n0.825692 0.528152 0.136985 O\n0.922054 0.678931 0.520768 O\n0.468035 0.338539 0.768047 O\n0.834268 0.360812 0.954722 O\n0.707211 0.768906 0.824836 O\n0.810995 0.147726 0.176566 O\n0.169061 0.032740 0.011716 O\n0.527781 0.020816 0.113540 O\n0.174308 0.471848 0.863015 O\n0.674308 0.528152 0.636985 O\n0.325692 0.471848 0.363015 O\n0.665732 0.360812 0.454722 O\n0.689005 0.147726 0.676566 O\n0.334268 0.639188 0.545278 O\n0.968035 0.661461 0.731953 O\n0.528003 0.161521 0.317718 O\n0.422054 0.321069 0.979232 O\n0.189005 0.852274 0.823434 O\n0.077946 0.321069 0.479232 O\n0.028003 0.838479 0.182282 O\n0.471997 0.838479 0.682282 O\n0.292789 0.231094 0.175164 O\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Gd",
"I",
"O"
],
"chemical_system": "Gd-I-O",
"density": 5.349758793147682,
"density_atomic": 0.06141448598011415,
"volume": 846.7057758463934,
"volume_molar": 9.805733393176903,
"formula_full": "Gd4 I12 O36",
"formula_reduced": "Gd(IO3)3",
"formula_anonymous": "AB3C9",
"energy": -328.88080936,
"energy_per_atom": -6.3246309492307695,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -304.14880936,
"band_gap": 3.0524,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.0061956,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:06.514000Z",
"spacegroup": 14
},
{
"id": "mp-10062",
"created_at": "2022-09-04T14:40:54.768369Z",
"structure_string": "Ba2 Nd1 Nb1 Cu2 O8\n1.0\n4.002066 0.000000 0.000000\n0.000000 4.002066 0.000000\n0.000000 0.000000 12.193063\nBa Nd Nb Cu O\n2 1 1 2 8\ndirect\n0.500000 0.500000 0.804127 Ba\n0.500000 0.500000 0.195873 Ba\n0.500000 0.500000 0.500000 Nd\n0.000000 0.000000 0.000000 Nb\n0.000000 0.000000 0.360927 Cu\n0.000000 0.000000 0.639073 Cu\n0.500000 0.000000 0.624601 O\n0.000000 0.500000 0.624601 O\n0.500000 0.000000 0.375399 O\n0.000000 0.500000 0.375399 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n0.000000 0.000000 0.163948 O\n0.000000 0.000000 0.836052 O\n",
"nsites": 14,
"nelements": 5,
"elements": [
"Ba",
"Nd",
"Nb",
"Cu",
"O"
],
"chemical_system": "Ba-Cu-Nb-Nd-O",
"density": 6.520796147877304,
"density_atomic": 0.07168804301226113,
"volume": 195.29058698959764,
"volume_molar": 8.400481456817012,
"formula_full": "Ba2 Nd1 Nb1 Cu2 O8",
"formula_reduced": "Ba2NdNb(CuO4)2",
"formula_anonymous": "ABC2D2E8",
"energy": -103.9396382,
"energy_per_atom": -7.424259871428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -98.4436382,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013461,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:58.063000Z",
"spacegroup": 123
},
{
"id": "mp-996",
"created_at": "2022-09-04T14:40:55.091167Z",
"structure_string": "Os2 O4\n1.0\n4.516491 0.000000 0.000000\n0.000000 4.516491 0.000000\n0.000000 0.000000 3.222372\nOs O\n2 4\ndirect\n0.500000 0.500000 0.500000 Os\n0.000000 0.000000 0.000000 Os\n0.808410 0.191590 0.500000 O\n0.191590 0.808410 0.500000 O\n0.308410 0.308410 0.000000 O\n0.691590 0.691590 0.000000 O\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Os",
"O"
],
"chemical_system": "O-Os",
"density": 11.22797561553578,
"density_atomic": 0.09127950512710897,
"volume": 65.73217056386153,
"volume_molar": 6.597473059931712,
"formula_full": "Os2 O4",
"formula_reduced": "OsO2",
"formula_anonymous": "AB2",
"energy": -50.3069841,
"energy_per_atom": -8.38449735,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.5589841,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007279,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:22.326000Z",
"spacegroup": 136
},
{
"id": "mp-1095149",
"created_at": "2022-09-04T14:40:54.821961Z",
"structure_string": "Li2 La2 Bi4\n1.0\n4.558042 0.000000 0.000000\n0.000000 4.558042 0.000000\n0.000000 0.000000 11.081966\nLi La Bi\n2 2 4\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.500000 0.259156 La\n0.500000 0.000000 0.740844 La\n0.000000 0.500000 0.837805 Bi\n0.500000 0.000000 0.162195 Bi\n0.000000 0.000000 0.500000 Bi\n0.500000 0.500000 0.500000 Bi\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Li",
"La",
"Bi"
],
"chemical_system": "Bi-La-Li",
"density": 8.132729094962388,
"density_atomic": 0.0347469371153984,
"volume": 230.23612047965898,
"volume_molar": 17.331429069560315,
"formula_full": "Li2 La2 Bi4",
"formula_reduced": "LiLaBi2",
"formula_anonymous": "ABC2",
"energy": -35.24124293,
"energy_per_atom": -4.40515536625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.24124293,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0011455,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:19.682000Z",
"spacegroup": 129
}
]
}