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=formation_energy_per_atom&page=12166",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy_per_atom&page=12164",
"results": [
{
"id": "mp-862689",
"created_at": "2022-09-04T14:43:01.253426Z",
"structure_string": "Cs6 Rb2\n1.0\n5.373780 -9.307660 0.000000\n5.373780 9.307660 0.000000\n0.000000 0.000000 8.714808\nCs Rb\n6 2\ndirect\n0.167849 0.335699 0.250000 Cs\n0.664301 0.832151 0.250000 Cs\n0.167849 0.832151 0.250000 Cs\n0.832151 0.664301 0.750000 Cs\n0.335699 0.167849 0.750000 Cs\n0.832151 0.167849 0.750000 Cs\n0.333333 0.666667 0.750000 Rb\n0.666667 0.333333 0.250000 Rb\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Cs",
"Rb"
],
"chemical_system": "Cs-Rb",
"density": 1.844511870386351,
"density_atomic": 0.009176599432285914,
"volume": 871.7826313583766,
"volume_molar": 65.62497147704167,
"formula_full": "Cs6 Rb2",
"formula_reduced": "Cs3Rb",
"formula_anonymous": "AB3",
"energy": -6.88169605,
"energy_per_atom": -0.86021200625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -6.88169605,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.3645057,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:02.901000Z",
"spacegroup": 194
},
{
"id": "mp-29076",
"created_at": "2022-09-04T14:43:01.302819Z",
"structure_string": "Fe2 W2 N4\n1.0\n1.444559 -2.502050 0.000000\n1.444559 2.502050 0.000000\n0.000000 0.000000 11.049448\nFe W N\n2 2 4\ndirect\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.000000 0.750000 W\n0.000000 0.000000 0.250000 W\n0.666667 0.333333 0.631523 N\n0.333333 0.666667 0.131523 N\n0.666667 0.333333 0.868477 N\n0.333333 0.666667 0.368477 N\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Fe",
"W",
"N"
],
"chemical_system": "Fe-N-W",
"density": 11.130713950664896,
"density_atomic": 0.10015857576042904,
"volume": 79.87334024332907,
"volume_molar": 6.012606223958754,
"formula_full": "Fe2 W2 N4",
"formula_reduced": "FeWN2",
"formula_anonymous": "ABC2",
"energy": -79.31052067,
"energy_per_atom": -9.91381508375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.86652067,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.2732015,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:04.831000Z",
"spacegroup": 194
},
{
"id": "mp-19992",
"created_at": "2022-09-04T14:43:01.456662Z",
"structure_string": "La6 U1 O12\n1.0\n4.515717 -5.258029 0.000000\n4.515717 5.258029 0.000000\n-1.606648 0.000000 6.742200\nLa U O\n6 1 12\ndirect\n0.310769 0.605949 0.144162 La\n0.605949 0.144162 0.310769 La\n0.394051 0.855838 0.689231 La\n0.689231 0.394051 0.855838 La\n0.855838 0.689231 0.394051 La\n0.144162 0.310769 0.605949 La\n0.000000 0.000000 0.000000 U\n0.436621 0.177241 0.592604 O\n0.929208 0.704770 0.044171 O\n0.177241 0.592604 0.436621 O\n0.822759 0.407396 0.563379 O\n0.563379 0.822759 0.407396 O\n0.592604 0.436621 0.177241 O\n0.407396 0.563379 0.822759 O\n0.955829 0.070792 0.295230 O\n0.044171 0.929208 0.704770 O\n0.704770 0.044171 0.929208 O\n0.070792 0.295230 0.955829 O\n0.295230 0.955829 0.070792 O\n",
"nsites": 19,
"nelements": 3,
"elements": [
"La",
"U",
"O"
],
"chemical_system": "La-O-U",
"density": 6.552807250857924,
"density_atomic": 0.05934338019885787,
"volume": 320.1705048875136,
"volume_molar": 10.147957092804603,
"formula_full": "La6 U1 O12",
"formula_reduced": "La6UO12",
"formula_anonymous": "AB6C12",
"energy": -175.13650757,
"energy_per_atom": -9.217710924736842,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -166.89250757,
"band_gap": 1.9728000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.53e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:05.270000Z",
"spacegroup": 148
},
{
"id": "mp-1232148",
"created_at": "2022-09-04T14:43:01.580506Z",
"structure_string": "Eu8 Mg4 Se16\n1.0\n6.953675 0.000000 0.000000\n0.000000 8.544322 0.000000\n0.000000 0.000000 14.539547\nEu Mg Se\n8 4 16\ndirect\n0.500000 0.000000 0.000000 Eu\n0.000000 0.000000 0.500000 Eu\n0.000000 0.500000 0.500000 Eu\n0.500000 0.500000 0.000000 Eu\n0.000409 0.750000 0.232338 Eu\n0.999591 0.250000 0.767662 Eu\n0.500409 0.250000 0.267662 Eu\n0.499591 0.750000 0.732338 Eu\n0.924462 0.250000 0.091448 Mg\n0.075538 0.750000 0.908552 Mg\n0.424462 0.750000 0.408552 Mg\n0.575538 0.250000 0.591448 Mg\n0.750343 0.013010 0.166944 Se\n0.249657 0.986990 0.833056 Se\n0.250343 0.986990 0.333056 Se\n0.749657 0.013010 0.666944 Se\n0.749657 0.486990 0.666944 Se\n0.250343 0.513010 0.333056 Se\n0.249657 0.513010 0.833056 Se\n0.750343 0.486990 0.166944 Se\n0.244563 0.750000 0.068359 Se\n0.755437 0.250000 0.931641 Se\n0.744563 0.250000 0.431641 Se\n0.255437 0.750000 0.568359 Se\n0.289756 0.250000 0.091857 Se\n0.710244 0.750000 0.908143 Se\n0.789756 0.750000 0.408143 Se\n0.210244 0.250000 0.591857 Se\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Eu",
"Mg",
"Se"
],
"chemical_system": "Eu-Mg-Se",
"density": 4.95223575181501,
"density_atomic": 0.03241269630788505,
"volume": 863.8590178993666,
"volume_molar": 18.579573580661947,
"formula_full": "Eu8 Mg4 Se16",
"formula_reduced": "Eu2MgSe4",
"formula_anonymous": "AB2C4",
"energy": -191.40877147,
"energy_per_atom": -6.8360275525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -183.85677147,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 48.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:07.562000Z",
"spacegroup": 62
},
{
"id": "mp-753038",
"created_at": "2022-09-04T14:43:01.797835Z",
"structure_string": "Co6 O4 F8\n1.0\n3.123124 0.000000 0.000000\n0.000000 4.714688 0.000000\n0.000000 0.000000 14.054067\nCo O F\n6 4 8\ndirect\n0.500000 0.427863 0.840704 Co\n0.500000 0.572137 0.159296 Co\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.000000 0.072137 0.340704 Co\n0.000000 0.927863 0.659296 Co\n0.000000 0.737589 0.098240 O\n0.500000 0.762411 0.598240 O\n0.500000 0.237589 0.401760 O\n0.000000 0.262411 0.901760 O\n0.000000 0.629633 0.768907 F\n0.000000 0.717694 0.433848 F\n0.500000 0.782306 0.933848 F\n0.500000 0.870367 0.268907 F\n0.500000 0.217694 0.066152 F\n0.500000 0.129633 0.731093 F\n0.000000 0.370367 0.231093 F\n0.000000 0.282306 0.566152 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Co",
"O",
"F"
],
"chemical_system": "Co-F-O",
"density": 4.570489019085814,
"density_atomic": 0.08698178176842286,
"volume": 206.93988596281628,
"volume_molar": 6.923450678480154,
"formula_full": "Co6 O4 F8",
"formula_reduced": "Co3(OF2)2",
"formula_anonymous": "A2B3C4",
"energy": -110.71479454,
"energy_per_atom": -6.150821918888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -94.44279454,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.0365824,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.054000Z",
"spacegroup": 58
},
{
"id": "mp-771270",
"created_at": "2022-09-04T14:43:02.155001Z",
"structure_string": "Na12 V4 As4 C4 O28\n1.0\n0.064625 -0.000083 5.313821\n9.156872 -0.000029 0.137002\n-0.000049 14.011238 -0.000228\nNa V As C O\n12 4 4 4 28\ndirect\n0.767341 0.080763 0.125012 Na\n0.767420 0.080734 0.624993 Na\n0.232669 0.919237 0.374990 Na\n0.232604 0.919270 0.875009 Na\n0.251862 0.262959 0.004146 Na\n0.251789 0.262961 0.504068 Na\n0.251864 0.262906 0.245897 Na\n0.251833 0.262966 0.745907 Na\n0.748141 0.737101 0.254110 Na\n0.748219 0.737040 0.754098 Na\n0.748166 0.737043 0.495860 Na\n0.748207 0.737067 0.995942 Na\n0.780528 0.337952 0.875017 V\n0.219497 0.662056 0.624985 V\n0.780422 0.337883 0.374966 V\n0.219479 0.662091 0.125004 V\n0.708053 0.414386 0.125008 As\n0.708118 0.414366 0.624996 As\n0.291912 0.585613 0.374984 As\n0.291900 0.585640 0.875001 As\n0.716156 0.055134 0.374983 C\n0.716116 0.055184 0.875010 C\n0.283834 0.944841 0.125015 C\n0.283906 0.944819 0.624999 C\n0.308411 0.084666 0.125007 O\n0.308472 0.084636 0.624944 O\n0.691580 0.915312 0.375011 O\n0.691548 0.915367 0.875059 O\n0.938412 0.112956 0.374965 O\n0.938393 0.112990 0.874981 O\n0.061569 0.887024 0.125022 O\n0.061628 0.887014 0.625032 O\n0.519174 0.144281 0.374963 O\n0.519129 0.144339 0.874987 O\n0.480801 0.855689 0.125035 O\n0.480896 0.855668 0.625019 O\n0.384106 0.442193 0.125108 O\n0.384181 0.442121 0.625036 O\n0.615847 0.557811 0.374888 O\n0.615846 0.557887 0.874976 O\n0.156180 0.417461 0.374991 O\n0.156235 0.417526 0.875046 O\n0.843750 0.582552 0.125008 O\n0.843797 0.582476 0.624961 O\n0.791071 0.305266 0.028610 O\n0.791057 0.305138 0.528627 O\n0.791184 0.305140 0.221302 O\n0.791306 0.305160 0.721332 O\n0.208795 0.694846 0.278686 O\n0.208728 0.694849 0.778661 O\n0.208945 0.694740 0.471380 O\n0.208924 0.694879 0.971365 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
"Na",
"V",
"As",
"C",
"O"
],
"chemical_system": "As-C-Na-O-V",
"density": 3.1069113258133987,
"density_atomic": 0.07628722198911825,
"volume": 681.6344683178709,
"volume_molar": 7.894035990534575,
"formula_full": "Na12 V4 As4 C4 O28",
"formula_reduced": "Na3VAsCO7",
"formula_anonymous": "ABCD3E7",
"energy": -354.05521792,
"energy_per_atom": -6.808754190769231,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -328.01921792,
"band_gap": 1.2654999999999994,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:02.476000Z",
"spacegroup": 11
},
{
"id": "mp-1096577",
"created_at": "2022-09-04T14:43:03.476110Z",
"structure_string": "Li2 Ag1 Ge1\n1.0\n-5.204153 5.482518 7.755558\n5.204153 -5.482518 7.755558\n5.204153 5.482518 -7.755558\nLi Ag Ge\n2 1 1\ndirect\n0.000000 0.251817 0.251817 Li\n0.000000 0.748183 0.748183 Li\n0.000000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Ge\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Ag",
"Ge"
],
"chemical_system": "Ag-Ge-Li",
"density": 0.3646870151141582,
"density_atomic": 0.004519150737271049,
"volume": 885.1220577819129,
"volume_molar": 133.2582405435883,
"formula_full": "Li2 Ag1 Ge1",
"formula_reduced": "Li2AgGe",
"formula_anonymous": "ABC2",
"energy": -6.77895864,
"energy_per_atom": -1.69473966,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -6.77895864,
"band_gap": 0.1660999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9998667,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.191000Z",
"spacegroup": 71
},
{
"id": "mp-29735",
"created_at": "2022-09-04T14:43:01.226250Z",
"structure_string": "Nb30 Ge21\n1.0\n7.198786 -12.468663 0.000000\n7.198786 12.468663 0.000000\n0.000000 0.000000 5.564384\nNb Ge\n30 21\ndirect\n0.908856 0.091144 0.235770 Nb\n0.908856 0.817713 0.235770 Nb\n0.182287 0.091144 0.235770 Nb\n0.817713 0.908856 0.764230 Nb\n0.091144 0.182287 0.764230 Nb\n0.091144 0.908856 0.764230 Nb\n0.600938 0.399062 0.456045 Nb\n0.600938 0.201876 0.456045 Nb\n0.798124 0.399062 0.456045 Nb\n0.201876 0.600938 0.543955 Nb\n0.399062 0.798124 0.543955 Nb\n0.399062 0.600938 0.543955 Nb\n0.507556 0.492444 0.261199 Nb\n0.507556 0.015111 0.261199 Nb\n0.984889 0.492444 0.261199 Nb\n0.015111 0.507556 0.738801 Nb\n0.492444 0.984889 0.738801 Nb\n0.492444 0.507556 0.738801 Nb\n0.318606 0.000000 0.500000 Nb\n0.000000 0.318606 0.500000 Nb\n0.681394 0.681394 0.500000 Nb\n0.681394 0.000000 0.500000 Nb\n0.000000 0.681394 0.500000 Nb\n0.318606 0.318606 0.500000 Nb\n0.307605 0.000000 0.000000 Nb\n0.000000 0.307605 0.000000 Nb\n0.692395 0.692395 0.000000 Nb\n0.692395 0.000000 0.000000 Nb\n0.000000 0.692395 0.000000 Nb\n0.307605 0.307605 0.000000 Nb\n0.795752 0.204248 0.324200 Ge\n0.795752 0.591503 0.324200 Ge\n0.408497 0.204248 0.324200 Ge\n0.591503 0.795752 0.675800 Ge\n0.204248 0.408497 0.675800 Ge\n0.204248 0.795752 0.675800 Ge\n0.419882 0.580118 0.074161 Ge\n0.419882 0.839764 0.074161 Ge\n0.160236 0.580118 0.074161 Ge\n0.839764 0.419882 0.925839 Ge\n0.580118 0.160236 0.925839 Ge\n0.580118 0.419882 0.925839 Ge\n0.128526 0.871474 0.263161 Ge\n0.128526 0.257052 0.263161 Ge\n0.742948 0.871474 0.263161 Ge\n0.257052 0.128526 0.736839 Ge\n0.871474 0.742948 0.736839 Ge\n0.871474 0.128526 0.736839 Ge\n0.333333 0.666667 0.919615 Ge\n0.666667 0.333333 0.080385 Ge\n0.000000 0.000000 0.000000 Ge\n",
"nsites": 51,
"nelements": 2,
"elements": [
"Nb",
"Ge"
],
"chemical_system": "Ge-Nb",
"density": 7.169109252695855,
"density_atomic": 0.05105566494697656,
"volume": 998.9097204583591,
"volume_molar": 11.795244986534295,
"formula_full": "Nb30 Ge21",
"formula_reduced": "Nb10Ge7",
"formula_anonymous": "A7B10",
"energy": -392.56142123,
"energy_per_atom": -7.697282769215686,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -392.56142123,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1089374,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:02.735000Z",
"spacegroup": 164
},
{
"id": "mp-777855",
"created_at": "2022-09-04T14:43:01.267021Z",
"structure_string": "Li4 Nb1 Fe3 Cu2 P6 O24\n1.0\n8.736918 0.000000 0.000000\n4.183088 7.709044 0.000000\n4.268073 2.485818 7.255041\nLi Nb Fe Cu P O\n4 1 3 2 6 24\ndirect\n0.734160 0.159470 0.356451 Li\n0.311797 0.829346 0.645061 Li\n0.643062 0.309146 0.834882 Li\n0.829002 0.641523 0.313668 Li\n0.854177 0.848599 0.854292 Nb\n0.145939 0.148068 0.143486 Fe\n0.354236 0.358314 0.354230 Fe\n0.651692 0.649657 0.658229 Fe\n0.035742 0.997489 0.989869 Cu\n0.464783 0.519110 0.502256 Cu\n0.051340 0.749493 0.439666 P\n0.445976 0.044843 0.749737 P\n0.751938 0.438742 0.048589 P\n0.248963 0.540466 0.961166 P\n0.545357 0.961162 0.253312 P\n0.951837 0.248787 0.536756 P\n0.126229 0.267967 0.510007 O\n0.286206 0.530243 0.116301 O\n0.066562 0.918035 0.262489 O\n0.556614 0.111482 0.285012 O\n0.985542 0.812916 0.611617 O\n0.233559 0.593932 0.443540 O\n0.260962 0.082368 0.906487 O\n0.475148 0.214313 0.580756 O\n0.168877 0.395027 0.010182 O\n0.600461 0.436974 0.236754 O\n0.101592 0.743460 0.902875 O\n0.383960 0.025629 0.188853 O\n0.611743 0.973915 0.822583 O\n0.909348 0.252878 0.076080 O\n0.416855 0.541135 0.776756 O\n0.820238 0.606406 0.981959 O\n0.542472 0.779763 0.420299 O\n0.739688 0.896870 0.100675 O\n0.774675 0.419990 0.551323 O\n0.967384 0.187343 0.390564 O\n0.462258 0.887909 0.704491 O\n0.899632 0.098006 0.738506 O\n0.692455 0.462528 0.899589 O\n0.897538 0.693698 0.463654 O\n",
"nsites": 40,
"nelements": 6,
"elements": [
"Li",
"Nb",
"Fe",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-Fe-Li-Nb-O-P",
"density": 3.3476652648769125,
"density_atomic": 0.08185803894128757,
"volume": 488.65084623747066,
"volume_molar": 7.356810446337911,
"formula_full": "Li4 Nb1 Fe3 Cu2 P6 O24",
"formula_reduced": "Li4NbFe3Cu2(PO4)6",
"formula_anonymous": "AB2C3D4E6F24",
"energy": -297.34626975000003,
"energy_per_atom": -7.433656743750001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -274.09026975,
"band_gap": 0.1427,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.274000Z",
"spacegroup": 1
},
{
"id": "mp-1208658",
"created_at": "2022-09-04T14:43:01.457825Z",
"structure_string": "Ta2 P8 S20 Cl10\n1.0\n10.127260 0.000000 0.000000\n4.365619 10.642549 0.000000\n4.550700 2.421526 10.957278\nTa P S Cl\n2 8 20 10\ndirect\n0.457205 0.370015 0.658425 Ta\n0.542795 0.629985 0.341575 Ta\n0.479449 0.174769 0.237463 P\n0.520551 0.825231 0.762537 P\n0.194125 0.148216 0.161476 P\n0.805875 0.851784 0.838524 P\n0.199383 0.447996 0.162275 P\n0.800617 0.552004 0.837725 P\n0.119786 0.229170 0.435016 P\n0.880214 0.770830 0.564984 P\n0.349808 0.153965 0.422951 S\n0.650192 0.846035 0.577049 S\n0.154521 0.627092 0.083364 S\n0.845479 0.372908 0.916636 S\n0.994749 0.789657 0.396214 S\n0.005251 0.210343 0.603786 S\n0.146973 0.056474 0.081224 S\n0.853027 0.943526 0.918776 S\n0.071765 0.426738 0.348091 S\n0.928235 0.573262 0.651909 S\n0.428984 0.372948 0.151473 S\n0.571016 0.627052 0.848527 S\n0.424228 0.074251 0.149940 S\n0.575772 0.925749 0.850060 S\n0.065915 0.128239 0.347288 S\n0.934085 0.871761 0.652712 S\n0.687595 0.106275 0.226904 S\n0.312405 0.893725 0.773096 S\n0.145774 0.346210 0.075351 S\n0.854226 0.653790 0.924649 S\n0.366771 0.487932 0.466604 Cl\n0.633229 0.512068 0.533396 Cl\n0.627501 0.219171 0.545041 Cl\n0.372499 0.780829 0.454959 Cl\n0.281364 0.264568 0.734585 Cl\n0.718636 0.735432 0.265415 Cl\n0.426765 0.708731 0.192351 Cl\n0.573235 0.291269 0.807649 Cl\n0.703509 0.451442 0.261739 Cl\n0.296491 0.548558 0.738261 Cl\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Ta",
"P",
"S",
"Cl"
],
"chemical_system": "Cl-P-S-Ta",
"density": 2.2574773301374274,
"density_atomic": 0.0338703506377446,
"volume": 1180.9738974306517,
"volume_molar": 17.77997761053297,
"formula_full": "Ta2 P8 S20 Cl10",
"formula_reduced": "TaP4(S2Cl)5",
"formula_anonymous": "AB4C5D10",
"energy": -204.96242177,
"energy_per_atom": -5.12406054425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -188.76242177,
"band_gap": 1.7349,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002377,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:03.566000Z",
"spacegroup": 2
},
{
"id": "mp-1208880",
"created_at": "2022-09-04T14:43:01.498260Z",
"structure_string": "Sm8 Si4 O20\n1.0\n7.185400 0.000000 0.000000\n0.000000 6.851760 0.000000\n0.000000 2.827517 8.826820\nSm Si O\n8 4 20\ndirect\n0.352946 0.416005 0.385887 Sm\n0.647054 0.583995 0.614113 Sm\n0.852946 0.083995 0.614113 Sm\n0.147054 0.916005 0.385887 Sm\n0.375762 0.265841 0.025245 Sm\n0.624238 0.734159 0.974755 Sm\n0.875762 0.234159 0.974755 Sm\n0.124238 0.765841 0.025245 Sm\n0.913529 0.460342 0.299178 Si\n0.086471 0.539658 0.700822 Si\n0.413529 0.039658 0.700822 Si\n0.586471 0.960342 0.299178 Si\n0.431142 0.142609 0.295440 O\n0.568858 0.857391 0.704560 O\n0.931142 0.357391 0.704560 O\n0.068858 0.642609 0.295440 O\n0.233824 0.049702 0.595099 O\n0.766176 0.950298 0.404901 O\n0.733824 0.450298 0.404901 O\n0.266176 0.549702 0.595099 O\n0.121774 0.049861 0.115863 O\n0.878226 0.950139 0.884137 O\n0.621774 0.450139 0.884137 O\n0.378226 0.549861 0.115863 O\n0.135850 0.493030 0.883428 O\n0.864150 0.506970 0.116572 O\n0.635850 0.006970 0.116572 O\n0.364150 0.993030 0.883428 O\n0.040909 0.253632 0.367799 O\n0.959091 0.746368 0.632201 O\n0.540909 0.246368 0.632201 O\n0.459091 0.753632 0.367799 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Sm",
"Si",
"O"
],
"chemical_system": "O-Si-Sm",
"density": 6.248348863894912,
"density_atomic": 0.07363641149741465,
"volume": 434.5676187808732,
"volume_molar": 8.17821053136387,
"formula_full": "Sm8 Si4 O20",
"formula_reduced": "Sm2SiO5",
"formula_anonymous": "AB2C5",
"energy": -278.0927016,
"energy_per_atom": -8.690396925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -264.3527016,
"band_gap": 4.8314,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0026645,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:12.801000Z",
"spacegroup": 14
},
{
"id": "mp-775872",
"created_at": "2022-09-04T14:43:01.510118Z",
"structure_string": "Li4 Co12 P16 O60\n1.0\n6.350891 0.000000 0.000000\n-0.011534 10.481856 0.000000\n-0.067243 -0.006771 17.547942\nLi Co P O\n4 12 16 60\ndirect\n0.312450 0.542181 0.532479 Li\n0.676427 0.031209 0.497710 Li\n0.311427 0.960704 0.031262 Li\n0.175928 0.529865 0.002352 Li\n0.420252 0.490701 0.867039 Co\n0.398249 0.012828 0.841084 Co\n0.680808 0.743427 0.757763 Co\n0.183498 0.242928 0.741572 Co\n0.893013 0.508098 0.659383 Co\n0.918545 0.990169 0.633380 Co\n0.402078 0.004961 0.367503 Co\n0.395444 0.486738 0.341568 Co\n0.680136 0.755719 0.258086 Co\n0.183149 0.256328 0.240304 Co\n0.890211 0.992292 0.159291 Co\n0.900739 0.505619 0.133038 Co\n0.352626 0.226461 0.950812 P\n0.537523 0.761893 0.929905 P\n0.914539 0.480176 0.820393 P\n0.901285 0.004373 0.792828 P\n0.399937 0.505112 0.706102 P\n0.413709 0.980444 0.679781 P\n0.030938 0.258711 0.570478 P\n0.867306 0.727736 0.551614 P\n0.358750 0.274586 0.451551 P\n0.543286 0.735565 0.429214 P\n0.910620 0.019773 0.320116 P\n0.900051 0.495791 0.292329 P\n0.398060 0.995031 0.206498 P\n0.410524 0.520234 0.179590 P\n0.036091 0.238640 0.070714 P\n0.873189 0.772864 0.051513 P\n0.497696 0.135846 0.989800 O\n0.120989 0.199237 0.988933 O\n0.384106 0.372200 0.955824 O\n0.416275 0.635965 0.940865 O\n0.395837 0.878519 0.919043 O\n0.707110 0.752845 0.867997 O\n0.102388 0.503686 0.873215 O\n0.316524 0.189915 0.865337 O\n0.712973 0.457566 0.866314 O\n0.092947 0.979527 0.842540 O\n0.701596 0.032550 0.838230 O\n0.882932 0.596163 0.763797 O\n0.951175 0.369686 0.761830 O\n0.446015 0.610948 0.768016 O\n0.365067 0.388051 0.762438 O\n0.867952 0.887200 0.736716 O\n0.947459 0.111535 0.731876 O\n0.453095 0.868696 0.737671 O\n0.380263 0.097250 0.735689 O\n0.208086 0.533429 0.655748 O\n0.585961 0.482346 0.654865 O\n0.212053 0.956741 0.633823 O\n0.817277 0.688372 0.635408 O\n0.601020 0.003906 0.627634 O\n0.208217 0.249192 0.630199 O\n0.895332 0.375373 0.588574 O\n0.906933 0.134032 0.560367 O\n0.882046 0.874458 0.545702 O\n0.643990 0.694523 0.509213 O\n0.039234 0.649722 0.518300 O\n0.491590 0.370902 0.491600 O\n0.122539 0.287020 0.488034 O\n0.418548 0.132200 0.455102 O\n0.446791 0.867838 0.442585 O\n0.388601 0.625947 0.416240 O\n0.713832 0.739804 0.367068 O\n0.105244 0.996960 0.370510 O\n0.317120 0.310615 0.366327 O\n0.716546 0.038913 0.370126 O\n0.090730 0.519948 0.342600 O\n0.699486 0.466736 0.337140 O\n0.878544 0.904059 0.263688 O\n0.946534 0.130621 0.261900 O\n0.444407 0.889794 0.268905 O\n0.365729 0.113036 0.262351 O\n0.868829 0.613285 0.236370 O\n0.947074 0.388774 0.231039 O\n0.449303 0.633722 0.236018 O\n0.375993 0.404610 0.235949 O\n0.205525 0.966275 0.156468 O\n0.583255 0.016035 0.154525 O\n0.216047 0.539474 0.129454 O\n0.818414 0.811982 0.134839 O\n0.604054 0.495763 0.129927 O\n0.215382 0.243461 0.130531 O\n0.887627 0.129231 0.091371 O\n0.937827 0.369980 0.057988 O\n0.913607 0.628124 0.046540 O\n0.644784 0.793745 0.010266 O\n0.036681 0.856848 0.017281 O\n",
"nsites": 92,
"nelements": 4,
"elements": [
"Li",
"Co",
"P",
"O"
],
"chemical_system": "Co-Li-O-P",
"density": 3.113827943247134,
"density_atomic": 0.07875693186239231,
"volume": 1168.1511433272512,
"volume_molar": 7.64648979790396,
"formula_full": "Li4 Co12 P16 O60",
"formula_reduced": "LiCo3P4O15",
"formula_anonymous": "AB3C4D15",
"energy": -674.0412688499999,
"energy_per_atom": -7.32653553097826,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -613.16526885,
"band_gap": 0.6998000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 35.9999832,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:05Z",
"spacegroup": 1
}
]
}