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=-structure_string&page=10399",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-structure_string&page=10397",
"results": [
{
"id": "mp-1226961",
"created_at": "2022-09-04T14:48:21.312624Z",
"structure_string": "Ce2 Pr4 S8\n1.0\n-4.321010 4.321010 4.323213\n4.321010 -4.321010 4.323213\n4.321010 4.321010 -4.323213\nCe Pr S\n2 4 8\ndirect\n0.750000 0.250000 0.500000 Ce\n0.000000 0.000000 0.000000 Ce\n0.375000 0.504114 0.629114 Pr\n0.875000 0.745886 0.370886 Pr\n0.495886 0.125000 0.870886 Pr\n0.254114 0.625000 0.129114 Pr\n0.974668 0.372344 0.249335 S\n0.123010 0.725333 0.750665 S\n0.626990 0.877656 0.102323 S\n0.775332 0.524667 0.897677 S\n0.122344 0.224668 0.749335 S\n0.475333 0.373010 0.250665 S\n0.627656 0.876990 0.602323 S\n0.274667 0.025332 0.397677 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ce",
"Pr",
"S"
],
"chemical_system": "Ce-Pr-S",
"density": 5.6592078448390915,
"density_atomic": 0.04336015922179491,
"volume": 322.87704314893114,
"volume_molar": 13.888650014396122,
"formula_full": "Ce2 Pr4 S8",
"formula_reduced": "Ce(PrS2)2",
"formula_anonymous": "AB2C4",
"energy": -96.32450884,
"energy_per_atom": -6.880322059999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.30050884,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.685095,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:52.945000Z",
"spacegroup": 122
},
{
"id": "mp-755658",
"created_at": "2022-09-04T14:44:14.323150Z",
"structure_string": "Ce2 Pr2 O4\n1.0\n-2.524078 2.524078 5.040850\n2.524078 -2.524078 5.040850\n2.524078 2.524078 -5.040850\nCe Pr O\n2 2 4\ndirect\n0.500000 0.500000 0.000000 Ce\n0.250000 0.750000 0.500000 Ce\n0.000000 0.000000 0.000000 Pr\n0.750000 0.250000 0.500000 Pr\n0.252161 0.252161 0.000000 O\n0.497839 0.997839 0.500000 O\n0.747839 0.747839 0.000000 O\n0.002161 0.502161 0.500000 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Ce",
"Pr",
"O"
],
"chemical_system": "Ce-O-Pr",
"density": 8.092547751403938,
"density_atomic": 0.06227599545376709,
"volume": 128.4604114588437,
"volume_molar": 9.670083498658423,
"formula_full": "Ce2 Pr2 O4",
"formula_reduced": "CePrO2",
"formula_anonymous": "ABC2",
"energy": -66.27506322,
"energy_per_atom": -8.2843829025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.52706322,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.8164266,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:29.716000Z",
"spacegroup": 141
},
{
"id": "mp-1226790",
"created_at": "2022-09-04T14:48:30.773267Z",
"structure_string": "Ce2 Pr1 O6\n1.0\n-1.959882 2.778037 5.883919\n1.959882 -2.778037 5.883919\n1.959882 2.778037 -5.883919\nCe Pr O\n2 1 6\ndirect\n0.667728 0.667728 0.000000 Ce\n0.332272 0.332272 0.000000 Ce\n0.000000 0.000000 0.000000 Pr\n0.571363 0.828604 0.742759 O\n0.264882 0.500000 0.764882 O\n0.914155 0.171396 0.742759 O\n0.085845 0.828604 0.257241 O\n0.735118 0.500000 0.235118 O\n0.428637 0.171396 0.257241 O\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Ce",
"Pr",
"O"
],
"chemical_system": "Ce-O-Pr",
"density": 6.701303455799224,
"density_atomic": 0.07023407753185887,
"volume": 128.14292315461125,
"volume_molar": 8.574385784832579,
"formula_full": "Ce2 Pr1 O6",
"formula_reduced": "Ce2PrO6",
"formula_anonymous": "AB2C6",
"energy": -78.86382080999999,
"energy_per_atom": -8.762646756666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -74.74182081,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.9998061,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:52.419000Z",
"spacegroup": 71
},
{
"id": "mp-1183863",
"created_at": "2022-09-04T14:39:41.860717Z",
"structure_string": "Ce2 Pm6\n1.0\n3.669424 -6.355629 0.000000\n3.669424 6.355629 0.000000\n0.000000 0.000000 5.982921\nCe Pm\n2 6\ndirect\n0.333333 0.666667 0.750000 Ce\n0.666667 0.333333 0.250000 Ce\n0.166877 0.333754 0.250000 Pm\n0.666246 0.833123 0.250000 Pm\n0.166877 0.833123 0.250000 Pm\n0.833123 0.666246 0.750000 Pm\n0.333754 0.166877 0.750000 Pm\n0.833123 0.166877 0.750000 Pm\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Ce",
"Pm"
],
"chemical_system": "Ce-Pm",
"density": 6.844391511471545,
"density_atomic": 0.028667530802742282,
"volume": 279.0613553377515,
"volume_molar": 21.006834531503962,
"formula_full": "Ce2 Pm6",
"formula_reduced": "CePm3",
"formula_anonymous": "AB3",
"energy": -39.61517832,
"energy_per_atom": -4.95189729,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.61517832,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.6566956,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.329000Z",
"spacegroup": 194
},
{
"id": "mp-1226828",
"created_at": "2022-09-04T14:41:24.183296Z",
"structure_string": "Ce2 Pd3 Rh3\n1.0\n4.117400 0.000000 0.000000\n0.000000 4.210981 0.000000\n0.000000 0.000000 8.100172\nCe Pd Rh\n2 3 3\ndirect\n0.000000 0.000000 0.244708 Ce\n0.000000 0.000000 0.755292 Ce\n0.500000 0.500000 0.250256 Pd\n0.500000 0.500000 0.749744 Pd\n0.000000 0.500000 0.500000 Pd\n0.000000 0.500000 0.000000 Rh\n0.500000 0.000000 0.500000 Rh\n0.500000 0.000000 0.000000 Rh\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Ce",
"Pd",
"Rh"
],
"chemical_system": "Ce-Pd-Rh",
"density": 10.73826399663567,
"density_atomic": 0.05696254754552754,
"volume": 140.44315685856515,
"volume_molar": 10.572105742262984,
"formula_full": "Ce2 Pd3 Rh3",
"formula_reduced": "Ce2(PdRh)3",
"formula_anonymous": "A2B3C3",
"energy": -55.17520442,
"energy_per_atom": -6.8969005525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -55.17520442,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0886512,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:21.872000Z",
"spacegroup": 47
},
{
"id": "mp-1018086",
"created_at": "2022-09-04T14:45:30.269925Z",
"structure_string": "Ce2 Pd2\n1.0\n1.915363 -5.530470 0.000000\n1.915363 5.530470 0.000000\n0.000000 0.000000 4.516241\nCe Pd\n2 2\ndirect\n0.863085 0.136915 0.750000 Ce\n0.136915 0.863085 0.250000 Ce\n0.589547 0.410453 0.750000 Pd\n0.410453 0.589547 0.250000 Pd\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ce",
"Pd"
],
"chemical_system": "Ce-Pd",
"density": 8.55734810768853,
"density_atomic": 0.04180610933464391,
"volume": 95.67979569639783,
"volume_molar": 14.40492993929375,
"formula_full": "Ce2 Pd2",
"formula_reduced": "CePd",
"formula_anonymous": "AB",
"energy": -24.95651401,
"energy_per_atom": -6.2391285025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.95651401,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.6702364,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:05.767000Z",
"spacegroup": 63
},
{
"id": "mp-1018661",
"created_at": "2022-09-04T14:45:52.871525Z",
"structure_string": "Ce2 Pb2 Au2\n1.0\n2.473014 -4.283385 0.000000\n2.473014 4.283385 0.000000\n0.000000 0.000000 7.475913\nCe Pb Au\n2 2 2\ndirect\n0.000000 0.000000 0.500000 Ce\n0.000000 0.000000 0.000000 Ce\n0.333333 0.666667 0.750000 Pb\n0.666667 0.333333 0.250000 Pb\n0.333333 0.666667 0.250000 Au\n0.666667 0.333333 0.750000 Au\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ce",
"Pb",
"Au"
],
"chemical_system": "Au-Ce-Pb",
"density": 11.41288912892461,
"density_atomic": 0.037882909770205815,
"volume": 158.3827651148087,
"volume_molar": 15.896721757989926,
"formula_full": "Ce2 Pb2 Au2",
"formula_reduced": "CePbAu",
"formula_anonymous": "ABC",
"energy": -28.82933932,
"energy_per_atom": -4.8048898866666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.82933932,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.2726296,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:10.639000Z",
"spacegroup": 194
},
{
"id": "mp-686050",
"created_at": "2022-09-04T14:47:14.383755Z",
"structure_string": "Ce2 Pa2 O8\n1.0\n-2.750967 2.750967 5.452051\n2.750967 -2.750967 5.452051\n2.750967 2.750967 -5.452051\nCe Pa O\n2 2 8\ndirect\n0.500000 0.500000 0.000000 Ce\n0.250000 0.750000 0.500000 Ce\n0.000000 0.000000 0.000000 Pa\n0.750000 0.250000 0.500000 Pa\n0.375000 0.361564 0.486564 O\n0.875000 0.888436 0.513436 O\n0.875000 0.361564 0.986564 O\n0.638436 0.125000 0.013436 O\n0.375000 0.888436 0.013436 O\n0.111564 0.625000 0.986564 O\n0.111564 0.125000 0.486564 O\n0.638436 0.625000 0.513436 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ce",
"Pa",
"O"
],
"chemical_system": "Ce-O-Pa",
"density": 8.756426357276984,
"density_atomic": 0.07270940380715049,
"volume": 165.04055007558568,
"volume_molar": 8.282478530525047,
"formula_full": "Ce2 Pa2 O8",
"formula_reduced": "CePaO4",
"formula_anonymous": "ABC4",
"energy": -119.84888006999998,
"energy_per_atom": -9.987406672499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -114.35288007,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9936275,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:58.513000Z",
"spacegroup": 141
},
{
"id": "mp-1213804",
"created_at": "2022-09-04T14:48:00.237218Z",
"structure_string": "Ce2 P8 N2 O24\n1.0\n6.240907 3.972132 0.000000\n-6.240907 3.972132 0.000000\n0.000000 3.715571 9.887022\nCe P N O\n2 8 2 24\ndirect\n0.883689 0.116311 0.750000 Ce\n0.116311 0.883689 0.250000 Ce\n0.694405 0.739742 0.558687 P\n0.305595 0.260258 0.441313 P\n0.260258 0.305595 0.941313 P\n0.739742 0.694405 0.058687 P\n0.628214 0.285567 0.999191 P\n0.371786 0.714433 0.000809 P\n0.714433 0.371786 0.500809 P\n0.285567 0.628214 0.499191 P\n0.183354 0.816646 0.750000 N\n0.816646 0.183354 0.250000 N\n0.154464 0.141588 0.581479 O\n0.845536 0.858412 0.418521 O\n0.858412 0.845536 0.918521 O\n0.141588 0.154464 0.081479 O\n0.518561 0.911631 0.887338 O\n0.481439 0.088369 0.112662 O\n0.088369 0.481439 0.612662 O\n0.911631 0.518561 0.387338 O\n0.502848 0.359787 0.910077 O\n0.497152 0.640213 0.089923 O\n0.640213 0.497152 0.589923 O\n0.359787 0.502848 0.410077 O\n0.707379 0.191521 0.600200 O\n0.292621 0.808479 0.399800 O\n0.808479 0.292621 0.899800 O\n0.191521 0.707379 0.100200 O\n0.750690 0.813112 0.675269 O\n0.249310 0.186888 0.324731 O\n0.186888 0.249310 0.824731 O\n0.813112 0.750690 0.175269 O\n0.470732 0.725506 0.564798 O\n0.529268 0.274494 0.435202 O\n0.274494 0.529268 0.935202 O\n0.725506 0.470732 0.064798 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Ce",
"P",
"N",
"O"
],
"chemical_system": "Ce-N-O-P",
"density": 3.1843428298414613,
"density_atomic": 0.0734404993839675,
"volume": 490.1927451743202,
"volume_molar": 8.200026974918242,
"formula_full": "Ce2 P8 N2 O24",
"formula_reduced": "CeP4NO12",
"formula_anonymous": "ABC4D12",
"energy": -277.68425503,
"energy_per_atom": -7.7134515286111105,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -261.19625503,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0001179,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:31.575000Z",
"spacegroup": 15
},
{
"id": "mp-1196668",
"created_at": "2022-09-04T14:45:32.147699Z",
"structure_string": "Ce2 P8 H100 C24 Cl6 O22\n1.0\n10.540767 -0.066548 1.377752\n2.592295 10.355965 3.775536\n-0.010185 -0.086665 16.147112\nCe P H C Cl O\n2 8 100 24 6 22\ndirect\n0.825725 0.552526 0.762166 Ce\n0.174275 0.447474 0.237834 Ce\n0.542411 0.467062 0.692574 P\n0.457589 0.532938 0.307426 P\n0.863667 0.719177 0.919794 P\n0.136333 0.280823 0.080206 P\n0.780921 0.869903 0.571760 P\n0.219079 0.130097 0.428240 P\n0.025390 0.217955 0.779055 P\n0.974610 0.782045 0.220945 P\n0.539671 0.628212 0.553849 H\n0.460329 0.371788 0.446151 H\n0.377913 0.609651 0.593697 H\n0.622087 0.390349 0.406303 H\n0.456967 0.695268 0.638860 H\n0.543033 0.304732 0.361140 H\n0.468799 0.353512 0.835663 H\n0.531201 0.646488 0.164337 H\n0.417593 0.524413 0.814742 H\n0.582407 0.475587 0.185258 H\n0.335338 0.446958 0.765454 H\n0.664662 0.553042 0.234546 H\n0.583722 0.246533 0.695922 H\n0.416278 0.753467 0.304078 H\n0.446792 0.346358 0.631662 H\n0.553208 0.653642 0.368338 H\n0.610630 0.351718 0.587911 H\n0.389370 0.648282 0.412089 H\n0.724827 0.884038 0.812754 H\n0.275173 0.115962 0.187246 H\n0.800345 0.949815 0.874685 H\n0.199655 0.050185 0.125315 H\n0.894039 0.888178 0.789934 H\n0.105961 0.111822 0.210066 H\n0.089253 0.719623 0.910421 H\n0.910747 0.280377 0.089579 H\n0.000256 0.791525 0.990757 H\n0.999744 0.208475 0.009243 H\n0.040905 0.620523 0.016007 H\n0.959095 0.379477 0.983993 H\n0.648343 0.713407 0.985892 H\n0.351657 0.286593 0.014108 H\n0.774415 0.618155 0.061261 H\n0.225585 0.381845 0.938739 H\n0.731585 0.790201 0.034469 H\n0.268415 0.209799 0.965531 H\n0.795802 0.048412 0.616712 H\n0.204198 0.951588 0.383288 H\n0.731946 0.100488 0.509946 H\n0.268054 0.899512 0.490054 H\n0.630369 0.047160 0.606602 H\n0.369631 0.952840 0.393398 H\n0.008857 0.866410 0.552909 H\n0.991143 0.133590 0.447091 H\n0.970583 0.761410 0.503763 H\n0.029417 0.238590 0.496237 H\n0.928622 0.932679 0.450050 H\n0.071378 0.067321 0.549950 H\n0.570778 0.870450 0.533919 H\n0.429222 0.129550 0.466081 H\n0.667222 0.935603 0.438389 H\n0.332778 0.064397 0.561611 H\n0.698474 0.764924 0.490215 H\n0.301526 0.235076 0.509785 H\n0.962515 0.071195 0.913026 H\n0.037484 0.928805 0.086974 H\n0.088901 0.992188 0.849788 H\n0.911099 0.007812 0.150212 H\n0.129959 0.078733 0.912737 H\n0.870041 0.921267 0.087263 H\n0.823638 0.185338 0.752030 H\n0.176362 0.814662 0.247970 H\n0.900847 0.267126 0.652409 H\n0.099153 0.732874 0.347591 H\n0.961999 0.096284 0.702874 H\n0.038001 0.903716 0.297126 H\n0.170481 0.301915 0.659947 H\n0.829519 0.698085 0.340053 H\n0.252778 0.216034 0.760525 H\n0.747222 0.783966 0.239475 H\n0.209291 0.127808 0.699544 H\n0.790709 0.872192 0.300456 H\n0.699820 0.333014 0.906918 H\n0.300180 0.666986 0.093082 H\n0.713295 0.416851 0.962616 H\n0.286705 0.583149 0.037384 H\n0.111193 0.582965 0.665777 H\n0.888807 0.417035 0.334223 H\n0.092751 0.673046 0.724756 H\n0.907249 0.326954 0.275244 H\n0.999561 0.525440 0.586348 H\n0.000439 0.474560 0.413652 H\n0.864306 0.505593 0.569022 H\n0.135694 0.494407 0.430978 H\n0.567418 0.782687 0.761941 H\n0.432582 0.217313 0.238059 H\n0.532940 0.672271 0.841821 H\n0.467060 0.327729 0.158179 H\n0.304977 0.750004 0.846830 H\n0.695023 0.249996 0.153170 H\n0.354282 0.764540 0.930318 H\n0.645718 0.235460 0.069682 H\n0.379865 0.916917 0.725083 H\n0.620135 0.083083 0.274917 H\n0.459020 0.975020 0.772253 H\n0.540980 0.024980 0.227747 H\n0.580578 0.018546 0.079298 H\n0.419422 0.981454 0.920702 H\n0.476087 0.937386 0.112989 H\n0.523913 0.062614 0.887011 H\n0.472003 0.615197 0.611766 C\n0.527997 0.384803 0.388234 C\n0.430036 0.446009 0.786451 C\n0.569964 0.553991 0.213549 C\n0.546295 0.340136 0.647564 C\n0.453705 0.659864 0.352436 C\n0.815938 0.876083 0.841425 C\n0.184062 0.123917 0.158575 C\n0.013098 0.712004 0.963479 C\n0.986902 0.287996 0.036521 C\n0.742668 0.709028 0.008930 C\n0.257332 0.290972 0.991070 C\n0.729777 0.032645 0.576593 C\n0.270223 0.967355 0.423407 C\n0.937588 0.856378 0.513669 C\n0.062412 0.143622 0.486331 C\n0.668592 0.859078 0.501557 C\n0.331408 0.140922 0.498443 C\n0.054169 0.076642 0.873413 C\n0.945831 0.923358 0.126587 C\n0.917177 0.189004 0.714666 C\n0.082823 0.810996 0.285334 C\n0.179312 0.216516 0.718330 C\n0.820688 0.783484 0.281670 C\n0.337211 0.865075 0.041354 Cl\n0.662789 0.134925 0.958646 Cl\n0.191844 0.529047 0.544354 Cl\n0.808156 0.470953 0.455646 Cl\n0.193496 0.844854 0.726895 Cl\n0.806504 0.155146 0.273105 Cl\n0.678831 0.463867 0.714400 O\n0.321169 0.536133 0.285600 O\n0.880862 0.610522 0.879748 O\n0.119138 0.389478 0.120252 O\n0.782608 0.771606 0.662394 O\n0.217392 0.228394 0.337606 O\n0.969975 0.341496 0.803436 O\n0.030025 0.658504 0.196564 O\n0.712194 0.418835 0.901841 O\n0.287806 0.581165 0.098158 O\n0.064175 0.600310 0.719196 O\n0.935825 0.399690 0.280804 O\n0.909028 0.524810 0.611458 O\n0.090972 0.475190 0.388542 O\n0.603417 0.691613 0.797098 O\n0.396583 0.308387 0.202902 O\n0.361074 0.702785 0.897794 O\n0.638926 0.297215 0.102206 O\n0.464206 0.939258 0.723031 O\n0.535794 0.060742 0.276969 O\n0.543128 0.965304 0.133724 O\n0.456872 0.034696 0.866276 O\n",
"nsites": 162,
"nelements": 6,
"elements": [
"Ce",
"P",
"H",
"C",
"Cl",
"O"
],
"chemical_system": "C-Ce-Cl-H-O-P",
"density": 1.391171766708662,
"density_atomic": 0.09159328154330164,
"volume": 1768.6886774922775,
"volume_molar": 6.574871713874531,
"formula_full": "Ce2 P8 H100 C24 Cl6 O22",
"formula_reduced": "CeP4H50C12Cl3O11",
"formula_anonymous": "AB3C4D11E12F50",
"energy": -862.32605629,
"energy_per_atom": -5.323000347469136,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -843.52805629,
"band_gap": 0.2078999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0000047,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:03.603000Z",
"spacegroup": 2
},
{
"id": "mp-5843",
"created_at": "2022-09-04T14:44:27.971572Z",
"structure_string": "Ce2 P6 O18\n1.0\n4.353477 -5.678736 0.000000\n4.353477 5.678736 0.000000\n0.000000 0.000000 7.445202\nCe P O\n2 6 18\ndirect\n0.371196 0.371196 0.000000 Ce\n0.628804 0.628804 0.500000 Ce\n0.831820 0.183203 0.047175 P\n0.168180 0.816797 0.547175 P\n0.183203 0.831820 0.952825 P\n0.816797 0.168180 0.452825 P\n0.751326 0.751326 0.000000 P\n0.248674 0.248674 0.500000 P\n0.751701 0.969725 0.959839 O\n0.248299 0.030275 0.459839 O\n0.969725 0.751701 0.040161 O\n0.030275 0.248299 0.540161 O\n0.673039 0.636900 0.832636 O\n0.326961 0.363100 0.332636 O\n0.636900 0.673039 0.167364 O\n0.363100 0.326961 0.667364 O\n0.719506 0.328721 0.462724 O\n0.280494 0.671279 0.962724 O\n0.328721 0.719506 0.537276 O\n0.671279 0.280494 0.037276 O\n0.721294 0.976769 0.535517 O\n0.278706 0.023231 0.035517 O\n0.976769 0.721294 0.464483 O\n0.023231 0.278706 0.964483 O\n0.872770 0.127230 0.250000 O\n0.127230 0.872770 0.750000 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Ce",
"P",
"O"
],
"chemical_system": "Ce-O-P",
"density": 3.4014395657123093,
"density_atomic": 0.07062832933965987,
"volume": 368.12423914153436,
"volume_molar": 8.526523020300852,
"formula_full": "Ce2 P6 O18",
"formula_reduced": "Ce(PO3)3",
"formula_anonymous": "AB3C9",
"energy": -210.68868567000004,
"energy_per_atom": -8.103410987307694,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -198.32268567,
"band_gap": 0.1594999999999995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9938689,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:39.809000Z",
"spacegroup": 20
},
{
"id": "mp-505610",
"created_at": "2022-09-04T14:40:54.700461Z",
"structure_string": "Ce2 P6 H16 O14\n1.0\n7.238639 0.000000 0.000000\n-2.081848 7.807543 0.000000\n-1.192853 -3.634326 8.195601\nCe P H O\n2 6 16 14\ndirect\n0.346424 0.187775 0.132323 Ce\n0.653576 0.812225 0.867677 Ce\n0.852134 0.186042 0.266417 P\n0.147866 0.813958 0.733583 P\n0.031659 0.781612 0.189357 P\n0.968341 0.218388 0.810643 P\n0.469655 0.310986 0.586050 P\n0.530345 0.689014 0.413950 P\n0.867526 0.377673 0.323440 H\n0.132474 0.622327 0.676560 H\n0.849533 0.146258 0.406989 H\n0.150467 0.853742 0.593011 H\n0.048479 0.617018 0.204751 H\n0.951521 0.382982 0.795249 H\n0.040242 0.901128 0.351242 H\n0.959758 0.098872 0.648758 H\n0.463930 0.153170 0.622804 H\n0.536070 0.846830 0.377196 H\n0.275892 0.321187 0.583422 H\n0.724108 0.678813 0.416578 H\n0.680347 0.283590 0.970830 H\n0.319653 0.716410 0.029170 H\n0.668052 0.490869 0.048352 H\n0.331948 0.509131 0.951648 H\n0.035158 0.159920 0.209683 O\n0.964842 0.840080 0.790317 O\n0.654852 0.067449 0.140269 O\n0.345148 0.932551 0.859731 O\n0.215905 0.867823 0.141868 O\n0.784095 0.132177 0.858132 O\n0.828458 0.731872 0.080580 O\n0.171542 0.268128 0.919420 O\n0.616314 0.483154 0.726592 O\n0.383686 0.516846 0.273408 O\n0.501258 0.267822 0.414810 O\n0.498742 0.732178 0.585190 O\n0.622249 0.364952 0.048728 O\n0.377751 0.635048 0.951272 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Ce",
"P",
"H",
"O"
],
"chemical_system": "Ce-H-O-P",
"density": 2.531748295839898,
"density_atomic": 0.08204110226492248,
"volume": 463.1824652634792,
"volume_molar": 7.340394745738111,
"formula_full": "Ce2 P6 H16 O14",
"formula_reduced": "CeP3H8O7",
"formula_anonymous": "AB3C7D8",
"energy": -229.72120271,
"energy_per_atom": -6.0452948081578946,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -220.10320271,
"band_gap": 3.8196,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9977699,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:58.422000Z",
"spacegroup": 2
}
]
}