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=-decomposes_to&page=70",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-decomposes_to&page=68",
"results": [
{
"id": "mp-1540546",
"created_at": "2022-09-04T14:39:06.744007Z",
"structure_string": "Rb2 Pb2 F6\n1.0\n6.711313 -0.077208 6.815496\n3.301954 4.745371 3.406284\n0.004466 0.002315 6.821396\nRb Pb F\n2 2 6\ndirect\n0.247165 0.431957 0.537994 Rb\n0.747142 0.431980 0.537840 Rb\n0.983396 0.904095 0.065573 Pb\n0.483390 0.904106 0.065620 Pb\n0.188741 0.419019 0.016391 F\n0.827327 0.780485 0.550461 F\n0.327349 0.780188 0.016601 F\n0.688875 0.419010 0.189072 F\n0.654144 0.953137 0.189986 F\n0.154322 0.953113 0.550524 F\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Rb",
"Pb",
"F"
],
"chemical_system": "F-Pb-Rb",
"density": 5.306470235616777,
"density_atomic": 0.04569586978221504,
"volume": 218.83815862701945,
"volume_molar": 13.178741949111194,
"formula_full": "Rb2 Pb2 F6",
"formula_reduced": "RbPbF3",
"formula_anonymous": "ABC3",
"energy": -48.65931515,
"energy_per_atom": -4.865931515,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.88731515,
"band_gap": 3.8195,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006365,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.360000Z",
"spacegroup": 161
},
{
"id": "mp-1177426",
"created_at": "2022-09-04T14:39:06.752068Z",
"structure_string": "Li4 Fe3 Cu2 Sn3 O16\n1.0\n6.132694 0.009000 0.007632\n-3.058552 5.297499 0.000009\n0.012386 0.007170 9.680245\nLi Fe Cu Sn O\n4 3 2 3 16\ndirect\n0.339727 0.669881 0.889414 Li\n0.979959 0.989978 0.992584 Li\n0.985292 0.992668 0.500094 Li\n0.668654 0.334355 0.395736 Li\n0.663787 0.831908 0.212988 Fe\n0.831722 0.661719 0.712540 Fe\n0.831723 0.170030 0.712544 Fe\n0.338943 0.669475 0.489483 Cu\n0.675098 0.337577 0.984603 Cu\n0.171045 0.831715 0.213358 Sn\n0.171039 0.339335 0.213353 Sn\n0.342467 0.171247 0.712754 Sn\n0.159257 0.830892 0.599438 O\n0.035778 0.517891 0.345393 O\n0.341197 0.670607 0.096415 O\n0.993611 0.996812 0.315842 O\n0.991738 0.995859 0.808427 O\n0.159251 0.328383 0.599445 O\n0.486205 0.960681 0.344080 O\n0.486203 0.525538 0.344074 O\n0.322815 0.161415 0.094037 O\n0.668524 0.834288 0.607037 O\n0.528671 0.486602 0.843215 O\n0.528670 0.042090 0.843207 O\n0.678873 0.339482 0.600406 O\n0.830977 0.671428 0.100368 O\n0.957796 0.478890 0.836641 O\n0.830975 0.159556 0.100361 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Fe",
"Cu",
"Sn",
"O"
],
"chemical_system": "Cu-Fe-Li-O-Sn",
"density": 4.930128903442078,
"density_atomic": 0.08895750725871508,
"volume": 314.75702122101524,
"volume_molar": 6.7696824535402165,
"formula_full": "Li4 Fe3 Cu2 Sn3 O16",
"formula_reduced": "Li4Fe3Cu2Sn3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -180.43089486,
"energy_per_atom": -6.4439605307142855,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -162.67089486,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.7089323,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.088000Z",
"spacegroup": 8
},
{
"id": "mp-1080260",
"created_at": "2022-09-04T14:39:06.754050Z",
"structure_string": "Ce2 Se4\n1.0\n-3.350514 3.350514 5.673823\n3.350514 -3.350514 5.673823\n3.350514 3.350514 -5.673823\nCe Se\n2 4\ndirect\n0.000000 0.000000 0.000000 Ce\n0.750000 0.250000 0.500000 Ce\n0.875000 0.368202 0.993202 Se\n0.375000 0.881798 0.006798 Se\n0.118202 0.125000 0.493202 Se\n0.631798 0.625000 0.506798 Se\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Ce",
"Se"
],
"chemical_system": "Ce-Se",
"density": 3.884983426563981,
"density_atomic": 0.023550091653143125,
"volume": 254.77607851259495,
"volume_molar": 25.571623451394302,
"formula_full": "Ce2 Se4",
"formula_reduced": "CeSe2",
"formula_anonymous": "AB2",
"energy": -34.31502165,
"energy_per_atom": -5.719170275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.42702165,
"band_gap": 0.5335,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017334,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.742000Z",
"spacegroup": 122
},
{
"id": "mp-1226987",
"created_at": "2022-09-04T14:39:06.762837Z",
"structure_string": "Ce2 Ga5 Au3\n1.0\n4.350747 0.000000 0.000000\n0.000000 4.350747 0.000000\n0.000000 0.000000 10.991730\nCe Ga Au\n2 5 3\ndirect\n0.500000 0.000000 0.251766 Ce\n0.000000 0.500000 0.748234 Ce\n0.500000 0.500000 0.000000 Ga\n0.000000 0.000000 0.000000 Ga\n0.500000 0.000000 0.870844 Ga\n0.000000 0.500000 0.129156 Ga\n0.500000 0.500000 0.500000 Ga\n0.500000 0.000000 0.647312 Au\n0.000000 0.500000 0.352688 Au\n0.000000 0.000000 0.500000 Au\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Ce",
"Ga",
"Au"
],
"chemical_system": "Au-Ce-Ga",
"density": 9.734755341610278,
"density_atomic": 0.04806249249549989,
"volume": 208.0624512125813,
"volume_molar": 12.529813680727973,
"formula_full": "Ce2 Ga5 Au3",
"formula_reduced": "Ce2Ga5Au3",
"formula_anonymous": "A2B3C5",
"energy": -41.52668556,
"energy_per_atom": -4.152668556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.52668556,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.3544871,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.176000Z",
"spacegroup": 115
},
{
"id": "mp-2498",
"created_at": "2022-09-04T14:39:06.764581Z",
"structure_string": "Pr2 Os4\n1.0\n0.000000 3.868295 3.868295\n3.868295 0.000000 3.868295\n3.868295 3.868295 0.000000\nPr Os\n2 4\ndirect\n0.750000 0.750000 0.750000 Pr\n0.500000 0.500000 0.500000 Pr\n0.125000 0.625000 0.125000 Os\n0.125000 0.125000 0.625000 Os\n0.625000 0.125000 0.125000 Os\n0.125000 0.125000 0.125000 Os\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Pr",
"Os"
],
"chemical_system": "Os-Pr",
"density": 14.9566530241698,
"density_atomic": 0.05182776674453633,
"volume": 115.76805980420752,
"volume_molar": 11.61952586088393,
"formula_full": "Pr2 Os4",
"formula_reduced": "PrOs2",
"formula_anonymous": "AB2",
"energy": -54.64634698,
"energy_per_atom": -9.107724496666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -54.64634698,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0053713,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:23.800000Z",
"spacegroup": 227
},
{
"id": "mp-1227087",
"created_at": "2022-09-04T14:39:06.765490Z",
"structure_string": "Ca1 La1 V1 Fe1 O6\n1.0\n0.000000 3.906912 3.906912\n3.906912 0.000000 3.906912\n3.906912 3.906912 0.000000\nCa La V Fe O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ca\n0.250000 0.250000 0.250000 La\n0.500000 0.500000 0.500000 V\n0.000000 0.000000 0.000000 Fe\n0.746927 0.746927 0.253073 O\n0.253073 0.746927 0.253073 O\n0.746927 0.253073 0.253073 O\n0.253073 0.253073 0.746927 O\n0.746927 0.253073 0.746927 O\n0.253073 0.746927 0.746927 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ca",
"La",
"V",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-La-O-V",
"density": 5.315154373381025,
"density_atomic": 0.08384344542629993,
"volume": 119.2699077328615,
"volume_molar": 7.182601727995044,
"formula_full": "Ca1 La1 V1 Fe1 O6",
"formula_reduced": "CaLaVFeO6",
"formula_anonymous": "ABCDE6",
"energy": -81.83445217,
"energy_per_atom": -8.183445217000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.75645217,
"band_gap": 1.0776000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0000195,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.237000Z",
"spacegroup": 216
},
{
"id": "mp-1208241",
"created_at": "2022-09-04T14:39:06.766168Z",
"structure_string": "Ti4 Fe1 Se8\n1.0\n3.558788 6.011993 0.000000\n-3.558788 6.011993 0.000000\n0.000000 5.977060 6.155033\nTi Fe Se\n4 1 8\ndirect\n0.738379 0.261621 0.500000 Ti\n0.261621 0.738379 0.500000 Ti\n0.746457 0.746457 0.009515 Ti\n0.253543 0.253543 0.990485 Ti\n0.000000 0.000000 0.000000 Fe\n0.453469 0.453469 0.330980 Se\n0.546531 0.546531 0.669020 Se\n0.543761 0.048339 0.169170 Se\n0.456239 0.951661 0.830830 Se\n0.951661 0.456239 0.830830 Se\n0.048339 0.543761 0.169170 Se\n0.955643 0.955643 0.335222 Se\n0.044357 0.044357 0.664778 Se\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Ti",
"Fe",
"Se"
],
"chemical_system": "Fe-Se-Ti",
"density": 5.541834460145279,
"density_atomic": 0.04935854933872141,
"volume": 263.37889127956197,
"volume_molar": 12.200805819217376,
"formula_full": "Ti4 Fe1 Se8",
"formula_reduced": "Ti4FeSe8",
"formula_anonymous": "AB4C8",
"energy": -84.86527917,
"energy_per_atom": -6.5280983976923075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.08927917,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0887243,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.487000Z",
"spacegroup": 12
},
{
"id": "mp-760115",
"created_at": "2022-09-04T14:39:06.773367Z",
"structure_string": "V3 O4 F4\n1.0\n2.999932 0.000000 0.000000\n0.000000 4.791178 0.000000\n0.000000 0.113067 9.673437\nV O F\n3 4 4\ndirect\n0.500000 0.981920 0.137572 V\n0.500000 0.554871 0.629043 V\n0.000000 0.468481 0.361809 V\n0.000000 0.711934 0.526058 O\n0.500000 0.675601 0.272942 O\n0.500000 0.305111 0.465501 O\n0.000000 0.163006 0.230062 O\n0.500000 0.795382 0.765276 F\n0.000000 0.772692 0.053415 F\n0.000000 0.330122 0.705383 F\n0.500000 0.211758 0.993457 F\n",
"nsites": 11,
"nelements": 3,
"elements": [
"V",
"O",
"F"
],
"chemical_system": "F-O-V",
"density": 3.497107246382175,
"density_atomic": 0.0791148777026562,
"volume": 139.03832400957737,
"volume_molar": 7.611894165637841,
"formula_full": "V3 O4 F4",
"formula_reduced": "V3(OF)4",
"formula_anonymous": "A3B4C4",
"energy": -83.93992459,
"energy_per_atom": -7.6309022354545455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -74.24392459,
"band_gap": 0.4489999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9998072,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.320000Z",
"spacegroup": 6
},
{
"id": "mp-1207689",
"created_at": "2022-09-04T14:39:06.852288Z",
"structure_string": "Y4 Cl4 O8\n1.0\n3.596208 0.000000 0.000000\n0.000000 6.278051 0.000000\n0.000000 0.000000 11.896001\nY Cl O\n4 4 8\ndirect\n0.250000 0.752297 0.081416 Y\n0.750000 0.247703 0.918584 Y\n0.750000 0.252297 0.418584 Y\n0.250000 0.747703 0.581416 Y\n0.250000 0.096147 0.260587 Cl\n0.750000 0.903853 0.739413 Cl\n0.750000 0.596147 0.239413 Cl\n0.250000 0.403853 0.760587 Cl\n0.250000 0.403329 0.028633 O\n0.750000 0.596671 0.971367 O\n0.750000 0.903329 0.471367 O\n0.250000 0.096671 0.528633 O\n0.250000 0.509219 0.435673 O\n0.750000 0.490781 0.564327 O\n0.750000 0.009219 0.064327 O\n0.250000 0.990781 0.935673 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Y",
"Cl",
"O"
],
"chemical_system": "Cl-O-Y",
"density": 3.8668523462928004,
"density_atomic": 0.05957298318453597,
"volume": 268.57812291248996,
"volume_molar": 10.108845382722473,
"formula_full": "Y4 Cl4 O8",
"formula_reduced": "YClO2",
"formula_anonymous": "ABC2",
"energy": -106.99710089,
"energy_per_atom": -6.687318805625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.04510089,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0073275,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.885000Z",
"spacegroup": 62
},
{
"id": "mp-1237032",
"created_at": "2022-09-04T14:39:06.760519Z",
"structure_string": "Ce4 H48 N20 F16\n1.0\n9.672115 0.000000 0.000000\n0.000000 9.672115 0.000000\n0.000000 0.000000 10.597377\nCe H N F\n4 48 20 16\ndirect\n0.000000 0.000000 0.250000 Ce\n0.000000 0.000000 0.750000 Ce\n0.500000 0.500000 0.750000 Ce\n0.500000 0.500000 0.250000 Ce\n0.757409 0.082275 0.665944 H\n0.242591 0.082275 0.165944 H\n0.757409 0.917725 0.165944 H\n0.242591 0.917725 0.665944 H\n0.582275 0.257409 0.165944 H\n0.417725 0.257409 0.665944 H\n0.582275 0.742591 0.665944 H\n0.417725 0.742591 0.165944 H\n0.742591 0.417725 0.334056 H\n0.257409 0.417725 0.834056 H\n0.742591 0.582275 0.834056 H\n0.257409 0.582275 0.334056 H\n0.917725 0.242591 0.834056 H\n0.082275 0.242591 0.334056 H\n0.917725 0.757409 0.334056 H\n0.082275 0.757409 0.834056 H\n0.749505 0.756315 0.357290 H\n0.250495 0.756315 0.857290 H\n0.749505 0.243685 0.857290 H\n0.250495 0.243685 0.357290 H\n0.256315 0.249505 0.857290 H\n0.743685 0.249505 0.357290 H\n0.256315 0.750495 0.357290 H\n0.743685 0.750495 0.857290 H\n0.750495 0.743685 0.642710 H\n0.249505 0.743685 0.142710 H\n0.750495 0.256315 0.142710 H\n0.249505 0.256315 0.642710 H\n0.243685 0.250495 0.142710 H\n0.756315 0.250495 0.642710 H\n0.243685 0.749505 0.642710 H\n0.756315 0.749505 0.142710 H\n0.605914 0.986976 0.304831 H\n0.394086 0.986976 0.804831 H\n0.605914 0.013024 0.804831 H\n0.394086 0.013024 0.304831 H\n0.486976 0.105914 0.804831 H\n0.513024 0.105914 0.304831 H\n0.486976 0.894086 0.304831 H\n0.513024 0.894086 0.804831 H\n0.894086 0.513024 0.695169 H\n0.105914 0.513024 0.195169 H\n0.894086 0.486976 0.195169 H\n0.105914 0.486976 0.695169 H\n0.013024 0.394086 0.195169 H\n0.986976 0.394086 0.695169 H\n0.013024 0.605914 0.695169 H\n0.986976 0.605914 0.195169 H\n0.813338 0.829210 0.182545 N\n0.186662 0.829210 0.682545 N\n0.813338 0.170790 0.682545 N\n0.186662 0.170790 0.182545 N\n0.329210 0.313338 0.682545 N\n0.670790 0.313338 0.182545 N\n0.329210 0.686662 0.182545 N\n0.670790 0.686662 0.682545 N\n0.686662 0.670790 0.817455 N\n0.313338 0.670790 0.317455 N\n0.686662 0.329210 0.317455 N\n0.313338 0.329210 0.817455 N\n0.170790 0.186662 0.317455 N\n0.829210 0.186662 0.817455 N\n0.170790 0.813338 0.817455 N\n0.829210 0.813338 0.317455 N\n0.000000 0.500000 0.229238 N\n0.000000 0.500000 0.729238 N\n0.500000 0.000000 0.770762 N\n0.500000 0.000000 0.270762 N\n0.872069 0.131135 0.379394 F\n0.127931 0.131135 0.879394 F\n0.872069 0.868865 0.879394 F\n0.127931 0.868865 0.379394 F\n0.631135 0.372069 0.879394 F\n0.368865 0.372069 0.379394 F\n0.631135 0.627931 0.379394 F\n0.368865 0.627931 0.879394 F\n0.627931 0.368865 0.620606 F\n0.372069 0.368865 0.120606 F\n0.627931 0.631135 0.120606 F\n0.372069 0.631135 0.620606 F\n0.868865 0.127931 0.120606 F\n0.131135 0.127931 0.620606 F\n0.868865 0.872069 0.620606 F\n0.131135 0.872069 0.120606 F\n",
"nsites": 88,
"nelements": 4,
"elements": [
"Ce",
"H",
"N",
"F"
],
"chemical_system": "Ce-F-H-N",
"density": 1.9981650173627632,
"density_atomic": 0.08876492376582654,
"volume": 991.3825897282974,
"volume_molar": 6.7843698890422015,
"formula_full": "Ce4 H48 N20 F16",
"formula_reduced": "CeH12N5F4",
"formula_anonymous": "AB4C5D12",
"energy": -459.95993643,
"energy_per_atom": -5.226817459431818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -445.34793643,
"band_gap": 0.0002999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9999668,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:32.824000Z",
"spacegroup": 130
},
{
"id": "mp-1103281",
"created_at": "2022-09-04T14:39:06.778128Z",
"structure_string": "N4 Cl4 O4\n1.0\n6.100883 0.000000 0.000000\n0.000000 6.338951 0.000000\n0.000000 4.108333 6.450630\nN Cl O\n4 4 4\ndirect\n0.157542 0.766583 0.646191 N\n0.657542 0.233417 0.853809 N\n0.842458 0.233417 0.353809 N\n0.342458 0.766583 0.146191 N\n0.629204 0.817233 0.916983 Cl\n0.129204 0.182767 0.583017 Cl\n0.370796 0.182767 0.083017 Cl\n0.870796 0.817233 0.416983 Cl\n0.322805 0.732160 0.596667 O\n0.822805 0.267840 0.903333 O\n0.677195 0.267840 0.403333 O\n0.177195 0.732160 0.096667 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"N",
"Cl",
"O"
],
"chemical_system": "Cl-N-O",
"density": 1.7428776294329364,
"density_atomic": 0.048102652261614066,
"volume": 249.46649375456587,
"volume_molar": 12.519352835780474,
"formula_full": "N4 Cl4 O4",
"formula_reduced": "NClO",
"formula_anonymous": "ABC",
"energy": -65.14344921,
"energy_per_atom": -5.4286207675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -59.93944921000001,
"band_gap": 1.7027,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0009623,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.376000Z",
"spacegroup": 14
},
{
"id": "mp-583553",
"created_at": "2022-09-04T14:48:30.720837Z",
"structure_string": "Mo24 Pb4 Cl56\n1.0\n13.086287 0.000000 0.000000\n0.000000 13.086287 0.000000\n0.000000 0.000000 13.086287\nMo Pb Cl\n24 4 56\ndirect\n0.787333 0.115385 0.279010 Mo\n0.279010 0.787333 0.115385 Mo\n0.615385 0.220990 0.287333 Mo\n0.115385 0.720990 0.212667 Mo\n0.720990 0.212667 0.115385 Mo\n0.884615 0.720990 0.787333 Mo\n0.384615 0.220990 0.712667 Mo\n0.220990 0.287333 0.615385 Mo\n0.720990 0.787333 0.884615 Mo\n0.787333 0.884615 0.720990 Mo\n0.615385 0.779010 0.712667 Mo\n0.779010 0.712667 0.615385 Mo\n0.712667 0.384615 0.220990 Mo\n0.884615 0.279010 0.212667 Mo\n0.779010 0.287333 0.384615 Mo\n0.287333 0.615385 0.220990 Mo\n0.712667 0.615385 0.779010 Mo\n0.220990 0.712667 0.384615 Mo\n0.279010 0.212667 0.884615 Mo\n0.115385 0.279010 0.787333 Mo\n0.287333 0.384615 0.779010 Mo\n0.384615 0.779010 0.287333 Mo\n0.212667 0.884615 0.279010 Mo\n0.212667 0.115385 0.720990 Mo\n0.750000 0.750000 0.250000 Pb\n0.250000 0.250000 0.250000 Pb\n0.250000 0.750000 0.750000 Pb\n0.750000 0.250000 0.750000 Pb\n0.939552 0.678055 0.158908 Cl\n0.938526 0.813636 0.629642 Cl\n0.186364 0.629642 0.061474 Cl\n0.561474 0.313636 0.129642 Cl\n0.178055 0.658908 0.560448 Cl\n0.841092 0.939552 0.321945 Cl\n0.061474 0.186364 0.629642 Cl\n0.560448 0.821945 0.341092 Cl\n0.321945 0.841092 0.939552 Cl\n0.686364 0.870358 0.561474 Cl\n0.439552 0.821945 0.658908 Cl\n0.313636 0.870358 0.438526 Cl\n0.114635 0.885365 0.114635 Cl\n0.629642 0.061474 0.186364 Cl\n0.614635 0.614635 0.614635 Cl\n0.686364 0.129642 0.438526 Cl\n0.370358 0.938526 0.186364 Cl\n0.341092 0.560448 0.821945 Cl\n0.439552 0.178055 0.341092 Cl\n0.885365 0.114635 0.114635 Cl\n0.129642 0.438526 0.686364 Cl\n0.821945 0.341092 0.560448 Cl\n0.438526 0.686364 0.129642 Cl\n0.060448 0.321945 0.158908 Cl\n0.178055 0.341092 0.439552 Cl\n0.438526 0.313636 0.870358 Cl\n0.370358 0.061474 0.813636 Cl\n0.821945 0.658908 0.439552 Cl\n0.114635 0.114635 0.885365 Cl\n0.158908 0.060448 0.321945 Cl\n0.678055 0.158908 0.939552 Cl\n0.186364 0.370358 0.938526 Cl\n0.939552 0.321945 0.841092 Cl\n0.813636 0.370358 0.061474 Cl\n0.885365 0.885365 0.885365 Cl\n0.870358 0.438526 0.313636 Cl\n0.129642 0.561474 0.313636 Cl\n0.560448 0.178055 0.658908 Cl\n0.061474 0.813636 0.370358 Cl\n0.658908 0.439552 0.821945 Cl\n0.561474 0.686364 0.870358 Cl\n0.313636 0.129642 0.561474 Cl\n0.870358 0.561474 0.686364 Cl\n0.158908 0.939552 0.678055 Cl\n0.060448 0.678055 0.841092 Cl\n0.841092 0.060448 0.678055 Cl\n0.341092 0.439552 0.178055 Cl\n0.614635 0.385365 0.385365 Cl\n0.678055 0.841092 0.060448 Cl\n0.321945 0.158908 0.060448 Cl\n0.629642 0.938526 0.813636 Cl\n0.658908 0.560448 0.178055 Cl\n0.385365 0.385365 0.614635 Cl\n0.385365 0.614635 0.385365 Cl\n0.938526 0.186364 0.370358 Cl\n0.813636 0.629642 0.938526 Cl\n",
"nsites": 84,
"nelements": 3,
"elements": [
"Mo",
"Pb",
"Cl"
],
"chemical_system": "Cl-Mo-Pb",
"density": 3.791334529384044,
"density_atomic": 0.03748262205486595,
"volume": 2241.038523853622,
"volume_molar": 16.066487427653726,
"formula_full": "Mo24 Pb4 Cl56",
"formula_reduced": "Mo6PbCl14",
"formula_anonymous": "AB6C14",
"energy": -495.28897327,
"energy_per_atom": -5.896297300833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -460.90497327,
"band_gap": 2.6058000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.13e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:40:01.157000Z",
"spacegroup": 201
}
]
}