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=density&page=10124",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=density&page=10122",
"results": [
{
"id": "mp-1211902",
"created_at": "2022-09-04T14:39:16.702296Z",
"structure_string": "La2 Ga8 Fe18 C2\n1.0\n-4.173843 4.173843 5.801053\n4.173843 -4.173843 5.801053\n4.173843 4.173843 -5.801053\nLa Ga Fe C\n2 8 18 2\ndirect\n0.750000 0.750000 0.000000 La\n0.250000 0.250000 0.000000 La\n0.305470 0.805470 0.866257 Ga\n0.694530 0.194530 0.133743 Ga\n0.939212 0.439212 0.133743 Ga\n0.805470 0.939212 0.500000 Ga\n0.560788 0.694530 0.500000 Ga\n0.060788 0.560788 0.866257 Ga\n0.194530 0.060788 0.500000 Ga\n0.439212 0.305470 0.500000 Ga\n0.711879 0.564814 0.276694 Fe\n0.288121 0.435186 0.723306 Fe\n0.564814 0.288121 0.852935 Fe\n0.211879 0.935186 0.147065 Fe\n0.435186 0.711879 0.147065 Fe\n0.788121 0.064814 0.852935 Fe\n0.064814 0.211879 0.276694 Fe\n0.935186 0.788121 0.723306 Fe\n0.782518 0.282518 0.716556 Fe\n0.217482 0.717482 0.283444 Fe\n0.565961 0.065961 0.283444 Fe\n0.282518 0.565961 0.500000 Fe\n0.934039 0.217482 0.500000 Fe\n0.434039 0.934039 0.716556 Fe\n0.717482 0.434039 0.500000 Fe\n0.065961 0.782518 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 C\n0.000000 0.000000 0.000000 C\n",
"nsites": 30,
"nelements": 4,
"elements": [
"La",
"Ga",
"Fe",
"C"
],
"chemical_system": "C-Fe-Ga-La",
"density": 7.660347121244529,
"density_atomic": 0.07421338007892594,
"volume": 404.2397741228737,
"volume_molar": 8.114629401861837,
"formula_full": "La2 Ga8 Fe18 C2",
"formula_reduced": "LaGa4Fe9C",
"formula_anonymous": "ABC4D9",
"energy": -211.72734037,
"energy_per_atom": -7.057578012333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -211.72734037,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 30.7287254,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.945000Z",
"spacegroup": 140
},
{
"id": "mp-1221071",
"created_at": "2022-09-04T14:46:21.309438Z",
"structure_string": "Nd8 Cr6 Fe50 B4\n1.0\n8.764949 -0.016691 0.000000\n-0.016691 8.764949 0.000000\n0.000000 0.000000 12.137017\nNd Cr Fe B\n8 6 50 4\ndirect\n0.233933 0.766067 0.499463 Nd\n0.766067 0.233933 0.499463 Nd\n0.266470 0.266470 0.000491 Nd\n0.733530 0.733530 0.000491 Nd\n0.641871 0.641871 0.499571 Nd\n0.358129 0.358129 0.499571 Nd\n0.857721 0.142279 0.000694 Nd\n0.142279 0.857721 0.000694 Nd\n0.678050 0.678050 0.245120 Cr\n0.321950 0.321950 0.245120 Cr\n0.500000 0.500000 0.117303 Cr\n0.000000 0.000000 0.620327 Cr\n0.500000 0.500000 0.879252 Cr\n0.000000 0.000000 0.377796 Cr\n0.402030 0.597970 0.293884 Fe\n0.597970 0.402030 0.293884 Fe\n0.099522 0.099522 0.793947 Fe\n0.900478 0.900478 0.793947 Fe\n0.599678 0.400322 0.705525 Fe\n0.400322 0.599678 0.705525 Fe\n0.899589 0.899589 0.206661 Fe\n0.100411 0.100411 0.206661 Fe\n0.140494 0.537696 0.323810 Fe\n0.859506 0.462304 0.323810 Fe\n0.359892 0.037640 0.824130 Fe\n0.640108 0.962360 0.824130 Fe\n0.859832 0.462002 0.675589 Fe\n0.140168 0.537998 0.675589 Fe\n0.640827 0.961296 0.176452 Fe\n0.359173 0.038704 0.176452 Fe\n0.537696 0.140494 0.323810 Fe\n0.462304 0.859506 0.323810 Fe\n0.037640 0.359892 0.824130 Fe\n0.962360 0.640108 0.824130 Fe\n0.462002 0.859832 0.675589 Fe\n0.537998 0.140168 0.675589 Fe\n0.961296 0.640827 0.176452 Fe\n0.038704 0.359173 0.176452 Fe\n0.932590 0.723010 0.372752 Fe\n0.067410 0.276990 0.372752 Fe\n0.567142 0.223463 0.873522 Fe\n0.432858 0.776537 0.873522 Fe\n0.066708 0.276373 0.626380 Fe\n0.933292 0.723627 0.626380 Fe\n0.433314 0.776770 0.128619 Fe\n0.566686 0.223230 0.128619 Fe\n0.723010 0.932590 0.372752 Fe\n0.276990 0.067410 0.372752 Fe\n0.223463 0.567142 0.873522 Fe\n0.776537 0.432858 0.873522 Fe\n0.276373 0.066708 0.626380 Fe\n0.723627 0.933292 0.626380 Fe\n0.776770 0.433314 0.128619 Fe\n0.223230 0.566686 0.128619 Fe\n0.000000 0.500000 0.499108 Fe\n0.500000 0.000000 0.001063 Fe\n0.500000 0.000000 0.499108 Fe\n0.000000 0.500000 0.001063 Fe\n0.181230 0.818770 0.254146 Fe\n0.818770 0.181230 0.254146 Fe\n0.318040 0.318040 0.753726 Fe\n0.681960 0.681960 0.753726 Fe\n0.818305 0.181695 0.745858 Fe\n0.181695 0.818305 0.745858 Fe\n0.874129 0.874129 0.499395 B\n0.125871 0.125871 0.499395 B\n0.626708 0.373292 0.001500 B\n0.373292 0.626708 0.001500 B\n",
"nsites": 68,
"nelements": 4,
"elements": [
"Nd",
"Cr",
"Fe",
"B"
],
"chemical_system": "B-Cr-Fe-Nd",
"density": 7.660381916378117,
"density_atomic": 0.07292891299877637,
"volume": 932.4148297828178,
"volume_molar": 8.25754904656407,
"formula_full": "Nd8 Cr6 Fe50 B4",
"formula_reduced": "Nd4Cr3Fe25B2",
"formula_anonymous": "A2B3C4D25",
"energy": -546.63970598,
"energy_per_atom": -8.038819205588236,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -546.63970598,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 102.29536,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:25.829000Z",
"spacegroup": 35
},
{
"id": "mp-560665",
"created_at": "2022-09-04T14:41:07.046497Z",
"structure_string": "La2 Pb12 Br2 O14\n1.0\n4.938468 -8.353089 0.000000\n4.938468 8.353089 0.000000\n0.000000 0.000000 8.271082\nLa Pb Br O\n2 12 2 14\ndirect\n0.000000 0.000000 0.500000 La\n0.000000 0.000000 0.000000 La\n0.614344 0.812673 0.750000 Pb\n0.812673 0.614344 0.250000 Pb\n0.385656 0.187327 0.250000 Pb\n0.187327 0.385656 0.750000 Pb\n0.366274 0.104628 0.750000 Pb\n0.227670 0.772330 0.014263 Pb\n0.227670 0.772330 0.485737 Pb\n0.895372 0.633726 0.750000 Pb\n0.772330 0.227670 0.514263 Pb\n0.633726 0.895372 0.250000 Pb\n0.772330 0.227670 0.985737 Pb\n0.104628 0.366274 0.250000 Pb\n0.500000 0.500000 0.500000 Br\n0.500000 0.500000 0.000000 Br\n0.860430 0.842044 0.750000 O\n0.020735 0.279079 0.528817 O\n0.020735 0.279079 0.971183 O\n0.139570 0.157956 0.250000 O\n0.720921 0.979265 0.528817 O\n0.192935 0.807065 0.750000 O\n0.979265 0.720921 0.471183 O\n0.842044 0.860430 0.250000 O\n0.157956 0.139570 0.750000 O\n0.720921 0.979265 0.971183 O\n0.979265 0.720921 0.028817 O\n0.279079 0.020735 0.028817 O\n0.807065 0.192935 0.250000 O\n0.279079 0.020735 0.471183 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"La",
"Pb",
"Br",
"O"
],
"chemical_system": "Br-La-O-Pb",
"density": 7.660437972329734,
"density_atomic": 0.043963228695442336,
"volume": 682.3884616807068,
"volume_molar": 13.69813123080361,
"formula_full": "La2 Pb12 Br2 O14",
"formula_reduced": "LaPb6BrO7",
"formula_anonymous": "ABC6D7",
"energy": -183.31523992,
"energy_per_atom": -6.110507997333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -172.62923992,
"band_gap": 1.9305,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004583,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:24.057000Z",
"spacegroup": 63
},
{
"id": "mp-684966",
"created_at": "2022-09-04T14:47:46.552139Z",
"structure_string": "Tb16 O26\n1.0\n9.369725 0.000000 0.000000\n-2.916421 8.931507 0.000000\n-3.446239 -4.303456 7.664011\nTb O\n16 26\ndirect\n0.274587 0.527024 0.744535 Tb\n0.192603 0.725918 0.478887 Tb\n0.010668 0.492619 0.021345 Tb\n0.999453 0.773528 0.740327 Tb\n0.473365 0.729417 0.220418 Tb\n0.240869 0.969993 0.264088 Tb\n0.755654 0.768084 0.974002 Tb\n0.490765 0.995238 0.008753 Tb\n0.525794 0.500032 0.512201 Tb\n0.267157 0.267910 0.007793 Tb\n0.812413 0.039182 0.773834 Tb\n0.524637 0.264335 0.746126 Tb\n0.984339 0.247049 0.259712 Tb\n0.998701 0.003737 0.491982 Tb\n0.729309 0.219727 0.483045 Tb\n0.732468 0.468063 0.249014 Tb\n0.023729 0.269207 0.539066 O\n0.267607 0.503395 0.480032 O\n0.990886 0.993213 0.239241 O\n0.041732 0.254535 0.043235 O\n0.228191 0.482245 0.953853 O\n0.502403 0.492270 0.752077 O\n0.241520 0.755373 0.746870 O\n0.267895 0.011074 0.542482 O\n0.531374 0.757900 0.018428 O\n0.262029 0.736239 0.274618 O\n0.248941 0.024052 0.040965 O\n0.713303 0.008660 0.955228 O\n0.483895 0.234509 0.962770 O\n0.479466 0.983057 0.237720 O\n0.727650 0.956450 0.472001 O\n0.474651 0.238929 0.471467 O\n0.739092 0.232091 0.249950 O\n0.502717 0.507840 0.265792 O\n0.757896 0.535934 0.025857 O\n0.974749 0.484453 0.239934 O\n0.001099 0.722495 0.972798 O\n0.763813 0.256963 0.756386 O\n0.042442 0.035967 0.754093 O\n0.787913 0.494759 0.537632 O\n0.742331 0.767280 0.727560 O\n0.950694 0.740551 0.460185 O\n",
"nsites": 42,
"nelements": 2,
"elements": [
"Tb",
"O"
],
"chemical_system": "O-Tb",
"density": 7.660472057008432,
"density_atomic": 0.06548496254598482,
"volume": 641.3686191010155,
"volume_molar": 9.196219293507475,
"formula_full": "Tb16 O26",
"formula_reduced": "Tb8O13",
"formula_anonymous": "A8B13",
"energy": -359.37403935000003,
"energy_per_atom": -8.556524746428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -341.51203935,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0007538,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:18.069000Z",
"spacegroup": 1
},
{
"id": "mp-1105026",
"created_at": "2022-09-04T14:42:48.507430Z",
"structure_string": "Ho4 Te10\n1.0\n2.189832 -21.865473 0.000000\n2.189832 21.865473 0.000000\n0.000000 0.000000 4.381618\nHo Te\n4 10\ndirect\n0.099667 0.900333 0.750000 Ho\n0.900333 0.099667 0.250000 Ho\n0.306393 0.693607 0.750000 Ho\n0.693607 0.306393 0.250000 Ho\n0.955830 0.044170 0.750000 Te\n0.044170 0.955830 0.250000 Te\n0.544241 0.455759 0.750000 Te\n0.455759 0.544241 0.250000 Te\n0.750001 0.249999 0.750000 Te\n0.249999 0.750001 0.250000 Te\n0.173514 0.826486 0.750000 Te\n0.826486 0.173514 0.250000 Te\n0.378501 0.621499 0.750000 Te\n0.621499 0.378501 0.250000 Te\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Ho",
"Te"
],
"chemical_system": "Ho-Te",
"density": 7.660510987177004,
"density_atomic": 0.033365209305313066,
"volume": 419.59874646344997,
"volume_molar": 18.0491622423032,
"formula_full": "Ho4 Te10",
"formula_reduced": "Ho2Te5",
"formula_anonymous": "A2B5",
"energy": -67.49786327,
"energy_per_atom": -4.821275947857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.27786327,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0186969,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:48.888000Z",
"spacegroup": 63
},
{
"id": "mp-1197434",
"created_at": "2022-09-04T14:39:39.919489Z",
"structure_string": "Ge12 Ir8 S12\n1.0\n8.460864 0.000000 0.000000\n0.000000 8.460864 0.000000\n0.000000 0.000000 8.460864\nGe Ir S\n12 8 12\ndirect\n0.669109 0.000000 0.144472 Ge\n0.330891 0.000000 0.855528 Ge\n0.330891 0.000000 0.144472 Ge\n0.669109 0.000000 0.855528 Ge\n0.144472 0.669109 0.000000 Ge\n0.855528 0.330891 0.000000 Ge\n0.144472 0.330891 0.000000 Ge\n0.855528 0.669109 0.000000 Ge\n0.000000 0.144472 0.669109 Ge\n0.000000 0.855528 0.330891 Ge\n0.000000 0.144472 0.330891 Ge\n0.000000 0.855528 0.669109 Ge\n0.735757 0.264243 0.264243 Ir\n0.264243 0.264243 0.735757 Ir\n0.264243 0.735757 0.264243 Ir\n0.735757 0.735757 0.735757 Ir\n0.264243 0.735757 0.735757 Ir\n0.735757 0.735757 0.264243 Ir\n0.735757 0.264243 0.735757 Ir\n0.264243 0.264243 0.264243 Ir\n0.169292 0.500000 0.628777 S\n0.830708 0.500000 0.371223 S\n0.830708 0.500000 0.628777 S\n0.169292 0.500000 0.371223 S\n0.628777 0.169292 0.500000 S\n0.371223 0.830708 0.500000 S\n0.628777 0.830708 0.500000 S\n0.371223 0.169292 0.500000 S\n0.500000 0.628777 0.169292 S\n0.500000 0.371223 0.830708 S\n0.500000 0.628777 0.830708 S\n0.500000 0.371223 0.169292 S\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Ge",
"Ir",
"S"
],
"chemical_system": "Ge-Ir-S",
"density": 7.660582981158604,
"density_atomic": 0.05283306858318046,
"volume": 605.6812685339137,
"volume_molar": 11.398430796270585,
"formula_full": "Ge12 Ir8 S12",
"formula_reduced": "Ge3Ir2S3",
"formula_anonymous": "A2B3C3",
"energy": -186.54808154,
"energy_per_atom": -5.829627548125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -180.51208154,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0140128,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:43.899000Z",
"spacegroup": 200
},
{
"id": "mp-980067",
"created_at": "2022-09-04T14:47:22.820001Z",
"structure_string": "Y1 Ho1 Cu2\n1.0\n0.000000 3.456210 3.456210\n3.456210 0.000000 3.456210\n3.456210 3.456210 0.000000\nY Ho Cu\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Ho\n0.750000 0.750000 0.750000 Cu\n0.250000 0.250000 0.250000 Cu\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Y",
"Ho",
"Cu"
],
"chemical_system": "Cu-Ho-Y",
"density": 7.660583043711288,
"density_atomic": 0.048442843603654966,
"volume": 82.57153590583613,
"volume_molar": 12.431435299858482,
"formula_full": "Y1 Ho1 Cu2",
"formula_reduced": "YHoCu2",
"formula_anonymous": "ABC2",
"energy": -20.23991449,
"energy_per_atom": -5.0599786225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.23991449,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001969,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:59.001000Z",
"spacegroup": 225
},
{
"id": "mp-18127",
"created_at": "2022-09-04T14:45:29.490524Z",
"structure_string": "Sr2 Ni8 Sn4\n1.0\n-3.943054 3.943054 3.902337\n3.943054 -3.943054 3.902337\n3.943054 3.943054 -3.902337\nSr Ni Sn\n2 8 4\ndirect\n0.250000 0.250000 0.000000 Sr\n0.750000 0.750000 0.000000 Sr\n0.201496 0.973965 0.500000 Ni\n0.701496 0.201496 0.227531 Ni\n0.973965 0.473965 0.772469 Ni\n0.473965 0.701496 0.500000 Ni\n0.526035 0.298504 0.500000 Ni\n0.298504 0.798504 0.772469 Ni\n0.798504 0.026035 0.500000 Ni\n0.026035 0.526035 0.227531 Ni\n0.840245 0.659755 0.500000 Sn\n0.659755 0.159755 0.819511 Sn\n0.340245 0.840245 0.180489 Sn\n0.159755 0.340245 0.500000 Sn\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Sr",
"Ni",
"Sn"
],
"chemical_system": "Ni-Sn-Sr",
"density": 7.660768268192533,
"density_atomic": 0.05768698259513152,
"volume": 242.6890672763586,
"volume_molar": 10.439340886081009,
"formula_full": "Sr2 Ni8 Sn4",
"formula_reduced": "Sr(Ni2Sn)2",
"formula_anonymous": "AB2C4",
"energy": -70.08988024,
"energy_per_atom": -5.006420017142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.08988024,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014324,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:10.275000Z",
"spacegroup": 140
},
{
"id": "mp-7127",
"created_at": "2022-09-04T14:40:02.451992Z",
"structure_string": "Ba2 Yb1 Ta1 O6\n1.0\n0.000000 4.282420 4.282420\n4.282420 0.000000 4.282420\n4.282420 4.282420 0.000000\nBa Yb Ta O\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.500000 0.500000 0.500000 Yb\n0.000000 0.000000 0.000000 Ta\n0.766127 0.766127 0.233873 O\n0.766127 0.233873 0.766127 O\n0.233873 0.766127 0.233873 O\n0.766127 0.233873 0.233873 O\n0.233873 0.233873 0.766127 O\n0.233873 0.766127 0.766127 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ba",
"Yb",
"Ta",
"O"
],
"chemical_system": "Ba-O-Ta-Yb",
"density": 7.6607730814186095,
"density_atomic": 0.06366521768994156,
"volume": 157.07163758869697,
"volume_molar": 9.459075109628401,
"formula_full": "Ba2 Yb1 Ta1 O6",
"formula_reduced": "Ba2YbTaO6",
"formula_anonymous": "ABC2D6",
"energy": -79.76255351,
"energy_per_atom": -7.976255351000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -75.64055351,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.999856,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:44.260000Z",
"spacegroup": 225
},
{
"id": "mp-1192914",
"created_at": "2022-09-04T14:41:54.622173Z",
"structure_string": "Lu8 Pb4 Se16\n1.0\n4.069112 0.000000 0.000000\n0.000000 12.611669 0.000000\n0.000000 0.000000 14.748902\nLu Pb Se\n8 4 16\ndirect\n0.250000 0.439770 0.387642 Lu\n0.250000 0.939770 0.112358 Lu\n0.750000 0.560230 0.612358 Lu\n0.750000 0.060230 0.887642 Lu\n0.250000 0.416732 0.903102 Lu\n0.250000 0.916732 0.596898 Lu\n0.750000 0.583268 0.096898 Lu\n0.750000 0.083268 0.403102 Lu\n0.250000 0.759489 0.333081 Pb\n0.250000 0.259489 0.166919 Pb\n0.750000 0.240511 0.666919 Pb\n0.750000 0.740511 0.833081 Pb\n0.250000 0.205450 0.832052 Se\n0.250000 0.705450 0.667948 Se\n0.750000 0.794550 0.167948 Se\n0.750000 0.294550 0.332052 Se\n0.250000 0.126593 0.530837 Se\n0.250000 0.626593 0.969163 Se\n0.750000 0.873407 0.469163 Se\n0.750000 0.373407 0.030837 Se\n0.250000 0.029208 0.285081 Se\n0.250000 0.529208 0.214919 Se\n0.750000 0.970792 0.714919 Se\n0.750000 0.470792 0.785081 Se\n0.250000 0.410695 0.575554 Se\n0.250000 0.910695 0.924446 Se\n0.750000 0.589305 0.424446 Se\n0.750000 0.089305 0.075554 Se\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Lu",
"Pb",
"Se"
],
"chemical_system": "Lu-Pb-Se",
"density": 7.6608771915461125,
"density_atomic": 0.03699356059396406,
"volume": 756.8884841154904,
"volume_molar": 16.278889253451812,
"formula_full": "Lu8 Pb4 Se16",
"formula_reduced": "Lu2PbSe4",
"formula_anonymous": "AB2C4",
"energy": -155.38216656,
"energy_per_atom": -5.549363091428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -147.83016656,
"band_gap": 1.8021,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0038464,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:32.476000Z",
"spacegroup": 62
},
{
"id": "mp-1191705",
"created_at": "2022-09-04T14:43:53.572343Z",
"structure_string": "Er8 Si12 Rh4\n1.0\n4.079035 -7.065096 0.000000\n4.079035 7.065096 0.000000\n0.000000 0.000000 7.847440\nEr Si Rh\n8 12 4\ndirect\n0.000000 0.000000 0.250000 Er\n0.000000 0.000000 0.750000 Er\n0.495512 0.504488 0.250000 Er\n0.495512 0.991024 0.250000 Er\n0.008976 0.504488 0.250000 Er\n0.504488 0.495512 0.750000 Er\n0.991024 0.495512 0.750000 Er\n0.504488 0.008976 0.750000 Er\n0.833885 0.166115 0.498511 Si\n0.833885 0.667771 0.498511 Si\n0.332229 0.166115 0.498511 Si\n0.833885 0.166115 0.001489 Si\n0.833885 0.667771 0.001489 Si\n0.332229 0.166115 0.001489 Si\n0.166115 0.833885 0.998511 Si\n0.667771 0.833885 0.998511 Si\n0.166115 0.332229 0.998511 Si\n0.166115 0.833885 0.501489 Si\n0.667771 0.833885 0.501489 Si\n0.166115 0.332229 0.501489 Si\n0.666667 0.333333 0.485346 Rh\n0.666667 0.333333 0.014654 Rh\n0.333333 0.666667 0.985346 Rh\n0.333333 0.666667 0.514654 Rh\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Er",
"Si",
"Rh"
],
"chemical_system": "Er-Rh-Si",
"density": 7.660899716118845,
"density_atomic": 0.053061282534873876,
"volume": 452.3071975168767,
"volume_molar": 11.349406709198977,
"formula_full": "Er8 Si12 Rh4",
"formula_reduced": "Er2Si3Rh",
"formula_anonymous": "AB2C3",
"energy": -153.15969163,
"energy_per_atom": -6.381653817916667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -153.15969163,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0022302,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:25.925000Z",
"spacegroup": 194
},
{
"id": "mp-1214085",
"created_at": "2022-09-04T14:47:05.431474Z",
"structure_string": "Ce4 Ni24 P10\n1.0\n3.662108 0.000000 0.000000\n0.000000 10.807688 0.000000\n0.000000 4.036042 12.479879\nCe Ni P\n4 24 10\ndirect\n0.250000 0.279163 0.683154 Ce\n0.750000 0.720837 0.316846 Ce\n0.250000 0.246526 0.187724 Ce\n0.750000 0.753474 0.812276 Ce\n0.250000 0.837929 0.138699 Ni\n0.750000 0.162071 0.861301 Ni\n0.250000 0.287881 0.439195 Ni\n0.750000 0.712119 0.560805 Ni\n0.250000 0.070926 0.016265 Ni\n0.750000 0.929074 0.983735 Ni\n0.250000 0.065491 0.446933 Ni\n0.750000 0.934509 0.553067 Ni\n0.250000 0.594963 0.695908 Ni\n0.750000 0.405037 0.304092 Ni\n0.250000 0.581561 0.009098 Ni\n0.750000 0.418439 0.990902 Ni\n0.250000 0.580502 0.508197 Ni\n0.750000 0.419498 0.491803 Ni\n0.250000 0.298224 0.917552 Ni\n0.750000 0.701776 0.082448 Ni\n0.250000 0.994738 0.659316 Ni\n0.750000 0.005262 0.340684 Ni\n0.250000 0.839439 0.437473 Ni\n0.750000 0.160561 0.562527 Ni\n0.250000 0.989937 0.847693 Ni\n0.750000 0.010063 0.152307 Ni\n0.250000 0.565595 0.203075 Ni\n0.750000 0.434405 0.796925 Ni\n0.250000 0.509567 0.871173 P\n0.750000 0.490433 0.128827 P\n0.250000 0.799719 0.982198 P\n0.750000 0.200281 0.017802 P\n0.250000 0.496176 0.377204 P\n0.750000 0.503824 0.622796 P\n0.250000 0.810355 0.613072 P\n0.750000 0.189645 0.386928 P\n0.250000 0.951273 0.259004 P\n0.750000 0.048727 0.740996 P\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Ce",
"Ni",
"P"
],
"chemical_system": "Ce-Ni-P",
"density": 7.661066348888569,
"density_atomic": 0.07693239896269366,
"volume": 493.94014111567094,
"volume_molar": 7.827834360033773,
"formula_full": "Ce4 Ni24 P10",
"formula_reduced": "Ce2Ni12P5",
"formula_anonymous": "A2B5C12",
"energy": -244.73883769,
"energy_per_atom": -6.44049572868421,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -244.73883769,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.6986368,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:56.057000Z",
"spacegroup": 11
}
]
}