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=nelements&page=10393",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nelements&page=10391",
"results": [
{
"id": "mp-938968",
"created_at": "2022-09-04T14:41:32.511092Z",
"structure_string": "Ca2 P2 H8 O12\n1.0\n-5.856077 0.000000 0.000000\n2.873355 -5.819498 0.000000\n-1.436678 2.909749 7.555337\nCa P H O\n2 2 8 12\ndirect\n0.250000 0.171252 0.657496 Ca\n0.750000 0.828748 0.342504 Ca\n0.250000 0.676676 0.646647 P\n0.750000 0.323324 0.353353 P\n0.581944 0.271934 0.985416 H\n0.918056 0.742650 0.985416 H\n0.418056 0.728066 0.014584 H\n0.081944 0.257350 0.014584 H\n0.755290 0.354525 0.823446 H\n0.744710 0.822029 0.823446 H\n0.244710 0.645475 0.176554 H\n0.255290 0.177971 0.176554 H\n0.427712 0.818089 0.767124 O\n0.072288 0.414787 0.767124 O\n0.572288 0.181911 0.232876 O\n0.927712 0.585213 0.232876 O\n0.097288 0.824912 0.528664 O\n0.402712 0.646424 0.528664 O\n0.905516 0.180401 0.457743 O\n0.597288 0.353576 0.471336 O\n0.577924 0.299714 0.858072 O\n0.922076 0.842213 0.858072 O\n0.422076 0.700286 0.141928 O\n0.077924 0.157787 0.141928 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Ca",
"P",
"H",
"O"
],
"chemical_system": "Ca-H-O-P",
"density": 2.206642581296794,
"density_atomic": 0.09321055619493207,
"volume": 257.4815662488762,
"volume_molar": 6.460792646066658,
"formula_full": "Ca2 P2 H8 O12",
"formula_reduced": "CaP(H2O3)2",
"formula_anonymous": "ABC4D6",
"energy": -116.6415709,
"energy_per_atom": -4.860065454166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -108.3975709,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0197413,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:18.965000Z",
"spacegroup": 1
},
{
"id": "mp-760365",
"created_at": "2022-09-04T14:41:32.578030Z",
"structure_string": "Li4 V4 O4 F12\n1.0\n5.757782 3.763854 0.000000\n-5.757782 3.763854 0.000000\n0.000000 0.101906 6.390987\nLi V O F\n4 4 4 12\ndirect\n0.762740 0.842761 0.727499 Li\n0.190453 0.809547 0.500000 Li\n0.727164 0.272836 0.000000 Li\n0.157239 0.237260 0.272501 Li\n0.340962 0.659038 0.000000 V\n0.309475 0.199996 0.764528 V\n0.800004 0.690525 0.235472 V\n0.711036 0.288964 0.500000 V\n0.628498 0.744089 0.031301 O\n0.255911 0.371502 0.968699 O\n0.436144 0.105594 0.547545 O\n0.894406 0.563856 0.452455 O\n0.062081 0.946960 0.739391 F\n0.310477 0.709769 0.729057 F\n0.610302 0.423294 0.752206 F\n0.053040 0.937919 0.260609 F\n0.414995 0.049944 0.969964 F\n0.805357 0.168446 0.727059 F\n0.831554 0.194643 0.272941 F\n0.211685 0.330519 0.549646 F\n0.950056 0.585005 0.030036 F\n0.576706 0.389698 0.247794 F\n0.669481 0.788315 0.450354 F\n0.290231 0.689523 0.270943 F\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 3.1382451594458827,
"density_atomic": 0.08664137290560775,
"volume": 277.0039208190644,
"volume_molar": 6.950652509351251,
"formula_full": "Li4 V4 O4 F12",
"formula_reduced": "LiVOF3",
"formula_anonymous": "ABCD3",
"energy": -156.11467228,
"energy_per_atom": -6.504778011666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -141.02267228,
"band_gap": 0.9088,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9948542,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:25.942000Z",
"spacegroup": 5
},
{
"id": "mp-989568",
"created_at": "2022-09-04T14:41:32.584753Z",
"structure_string": "Cs2 Na1 Mg1 F6\n1.0\n0.000000 4.436028 4.436028\n4.436028 0.000000 4.436028\n4.436028 4.436028 0.000000\nCs Na Mg F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Cs\n0.750000 0.750000 0.750000 Cs\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Mg\n0.271066 0.728934 0.728934 F\n0.271066 0.728934 0.271066 F\n0.728934 0.271066 0.728934 F\n0.728934 0.728934 0.271066 F\n0.271066 0.271066 0.728934 F\n0.728934 0.271066 0.271066 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"Na",
"Mg",
"F"
],
"chemical_system": "Cs-F-Mg-Na",
"density": 4.0622052533578055,
"density_atomic": 0.05727791071464148,
"volume": 174.58737365299504,
"volume_molar": 10.513897390570516,
"formula_full": "Cs2 Na1 Mg1 F6",
"formula_reduced": "Cs2NaMgF6",
"formula_anonymous": "ABC2D6",
"energy": -45.86207611,
"energy_per_atom": -4.586207611,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -43.09007611,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.0012813,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:28.980000Z",
"spacegroup": 225
},
{
"id": "mp-629430",
"created_at": "2022-09-04T14:41:32.556933Z",
"structure_string": "Sr8 Li16 Cr8 N24\n1.0\n7.362858 0.000000 0.000000\n0.000000 9.165502 0.000000\n0.000000 0.000000 10.556400\nSr Li Cr N\n8 16 8 24\ndirect\n0.914612 0.191926 0.081939 Sr\n0.085388 0.808074 0.918061 Sr\n0.585388 0.691926 0.918061 Sr\n0.414612 0.808074 0.418061 Sr\n0.914612 0.691926 0.418061 Sr\n0.414612 0.308074 0.081939 Sr\n0.085388 0.308074 0.581939 Sr\n0.585388 0.191926 0.581939 Sr\n0.288818 0.619912 0.683919 Li\n0.096132 0.381997 0.280182 Li\n0.596132 0.618003 0.219818 Li\n0.711182 0.380088 0.316081 Li\n0.403868 0.381997 0.780182 Li\n0.788818 0.380088 0.816081 Li\n0.211182 0.119912 0.316081 Li\n0.903868 0.118003 0.780182 Li\n0.903868 0.618003 0.719818 Li\n0.096132 0.881997 0.219818 Li\n0.403868 0.881997 0.719818 Li\n0.288818 0.119912 0.816081 Li\n0.788818 0.880088 0.683919 Li\n0.596132 0.118003 0.280182 Li\n0.211182 0.619912 0.183919 Li\n0.711182 0.880088 0.183919 Li\n0.606134 0.547683 0.582240 Cr\n0.106134 0.952317 0.582240 Cr\n0.893866 0.047683 0.417760 Cr\n0.393866 0.452317 0.417760 Cr\n0.106134 0.452317 0.917760 Cr\n0.606134 0.047683 0.917760 Cr\n0.893866 0.547683 0.082240 Cr\n0.393866 0.952317 0.082240 Cr\n0.601947 0.067914 0.096092 N\n0.922553 0.216609 0.344416 N\n0.794169 0.450904 0.625031 N\n0.101947 0.932086 0.403908 N\n0.577447 0.216609 0.844416 N\n0.398053 0.432086 0.596092 N\n0.705831 0.450904 0.125031 N\n0.922553 0.716609 0.155584 N\n0.294169 0.549096 0.874969 N\n0.205831 0.549096 0.374969 N\n0.077447 0.783391 0.655584 N\n0.422553 0.283391 0.344416 N\n0.101947 0.432086 0.096092 N\n0.577447 0.716609 0.655584 N\n0.422553 0.783391 0.155584 N\n0.205831 0.049096 0.125031 N\n0.077447 0.283391 0.844416 N\n0.601947 0.567914 0.403908 N\n0.794169 0.950904 0.874969 N\n0.294169 0.049096 0.625031 N\n0.398053 0.932086 0.903908 N\n0.898053 0.567914 0.903908 N\n0.898053 0.067914 0.596092 N\n0.705831 0.950904 0.374969 N\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Sr",
"Li",
"Cr",
"N"
],
"chemical_system": "Cr-Li-N-Sr",
"density": 3.6459252091953673,
"density_atomic": 0.07860849973279314,
"volume": 712.3911560499921,
"volume_molar": 7.660928246271747,
"formula_full": "Sr8 Li16 Cr8 N24",
"formula_reduced": "SrLi2CrN3",
"formula_anonymous": "ABC2D3",
"energy": -375.20177016,
"energy_per_atom": -6.700031610000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -366.53777016,
"band_gap": 0.6200999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002294,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:08.747000Z",
"spacegroup": 61
},
{
"id": "mp-770691",
"created_at": "2022-09-04T14:41:32.553617Z",
"structure_string": "Li12 Al4 Fe4 O20\n1.0\n5.067524 0.000000 0.000000\n0.000000 5.338314 0.000000\n0.000000 0.000000 16.228865\nLi Al Fe O\n12 4 4 20\ndirect\n0.006222 0.663364 0.600903 Li\n0.006222 0.163364 0.899097 Li\n0.502839 0.328705 0.002232 Li\n0.502839 0.828705 0.497768 Li\n0.496198 0.327984 0.799161 Li\n0.496198 0.827984 0.700839 Li\n0.506222 0.336636 0.399097 Li\n0.506222 0.836636 0.100903 Li\n0.002839 0.671295 0.997768 Li\n0.002839 0.171295 0.502232 Li\n0.996198 0.172016 0.299161 Li\n0.996198 0.672016 0.200839 Li\n0.995409 0.165488 0.702412 Al\n0.995409 0.665488 0.797588 Al\n0.495409 0.334512 0.202412 Al\n0.495409 0.834512 0.297588 Al\n0.002491 0.168861 0.099433 Fe\n0.002491 0.668861 0.400567 Fe\n0.502491 0.331139 0.599433 Fe\n0.502491 0.831139 0.900567 Fe\n0.096460 0.347000 0.789458 O\n0.096460 0.847000 0.710542 O\n0.113897 0.354934 0.402463 O\n0.113897 0.854934 0.097537 O\n0.109671 0.305639 0.005531 O\n0.109671 0.805639 0.494469 O\n0.141701 0.324247 0.195783 O\n0.141701 0.824247 0.304217 O\n0.130113 0.300128 0.611167 O\n0.130113 0.800128 0.888833 O\n0.596460 0.653000 0.210542 O\n0.596460 0.153000 0.289458 O\n0.613897 0.645066 0.597537 O\n0.613897 0.145066 0.902463 O\n0.609671 0.194361 0.505531 O\n0.609671 0.694361 0.994469 O\n0.641701 0.175753 0.695783 O\n0.641701 0.675753 0.804217 O\n0.630113 0.199872 0.111167 O\n0.630113 0.699872 0.388833 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Li",
"Al",
"Fe",
"O"
],
"chemical_system": "Al-Fe-Li-O",
"density": 2.778457503709599,
"density_atomic": 0.09111123093500953,
"volume": 439.02381286597216,
"volume_molar": 6.609657995176959,
"formula_full": "Li12 Al4 Fe4 O20",
"formula_reduced": "Li3AlFeO5",
"formula_anonymous": "ABC3D5",
"energy": -262.37449258,
"energy_per_atom": -6.5593623144999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -239.61049258,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0009586,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.191000Z",
"spacegroup": 33
},
{
"id": "mp-650140",
"created_at": "2022-09-04T14:41:32.911626Z",
"structure_string": "In4 Co12 C48 O48\n1.0\n6.872909 0.000000 0.000000\n0.000000 16.718961 0.000000\n0.000000 9.154336 17.331290\nIn Co C O\n4 12 48 48\ndirect\n0.857462 0.229493 0.782522 In\n0.357462 0.770507 0.717478 In\n0.642538 0.229493 0.282522 In\n0.142538 0.770507 0.217478 In\n0.280055 0.935934 0.143227 Co\n0.688565 0.324900 0.132321 Co\n0.811435 0.324900 0.632321 Co\n0.492277 0.308122 0.359113 Co\n0.219945 0.935934 0.643227 Co\n0.507723 0.691878 0.640887 Co\n0.188565 0.675100 0.367679 Co\n0.311435 0.675100 0.867679 Co\n0.719945 0.064066 0.856773 Co\n0.992277 0.691878 0.140887 Co\n0.780055 0.064066 0.356773 Co\n0.007723 0.308122 0.859113 Co\n0.568866 0.678270 0.864306 C\n0.300507 0.768421 0.372599 C\n0.558602 0.597320 0.731910 C\n0.994325 0.118622 0.307892 C\n0.765102 0.067300 0.944924 C\n0.293048 0.594361 0.965708 C\n0.836241 0.382167 0.169067 C\n0.199493 0.768421 0.872599 C\n0.639518 0.950966 0.893858 C\n0.931134 0.678270 0.364306 C\n0.610311 0.648054 0.582889 C\n0.505675 0.118622 0.807892 C\n0.800507 0.231579 0.127401 C\n0.058602 0.402680 0.768090 C\n0.941398 0.597320 0.231910 C\n0.086982 0.949008 0.196126 C\n0.860482 0.950966 0.393858 C\n0.762895 0.299567 0.889093 C\n0.734898 0.067300 0.444924 C\n0.847000 0.790051 0.101663 C\n0.913018 0.050992 0.803874 C\n0.663759 0.382167 0.669067 C\n0.234898 0.932700 0.055076 C\n0.265102 0.932700 0.555076 C\n0.237105 0.700433 0.110907 C\n0.699493 0.231579 0.627401 C\n0.110311 0.351946 0.917111 C\n0.889689 0.648054 0.082889 C\n0.347000 0.209949 0.398337 C\n0.163759 0.617833 0.830933 C\n0.431134 0.321730 0.135694 C\n0.653000 0.790051 0.601663 C\n0.737105 0.299567 0.389093 C\n0.336241 0.617833 0.330933 C\n0.793048 0.405639 0.534292 C\n0.494325 0.881378 0.192108 C\n0.206952 0.594361 0.465708 C\n0.360482 0.049034 0.106142 C\n0.005675 0.881378 0.692108 C\n0.389689 0.351946 0.417111 C\n0.139518 0.049034 0.606142 C\n0.413018 0.949008 0.696126 C\n0.262895 0.700433 0.610907 C\n0.586982 0.050992 0.303874 C\n0.153000 0.209949 0.898337 C\n0.441398 0.402680 0.268090 C\n0.706952 0.405639 0.034292 C\n0.068866 0.321730 0.635694 C\n0.360852 0.150879 0.776107 O\n0.680428 0.620337 0.544591 O\n0.753245 0.852816 0.570234 O\n0.910048 0.876896 0.416474 O\n0.908897 0.532160 0.288574 O\n0.288954 0.933185 0.496326 O\n0.246755 0.147184 0.429766 O\n0.237964 0.321796 0.632892 O\n0.394943 0.704407 0.088080 O\n0.465997 0.036248 0.269667 O\n0.876990 0.175078 0.119088 O\n0.091103 0.467840 0.711426 O\n0.591103 0.532160 0.788574 O\n0.253245 0.147184 0.929766 O\n0.605057 0.295593 0.911920 O\n0.211046 0.933185 0.996326 O\n0.894943 0.295593 0.411920 O\n0.123010 0.824922 0.880912 O\n0.737964 0.678204 0.867108 O\n0.965997 0.963752 0.230333 O\n0.589952 0.876896 0.916474 O\n0.408897 0.467840 0.211426 O\n0.936896 0.423042 0.189466 O\n0.563104 0.423042 0.689466 O\n0.860852 0.849121 0.723893 O\n0.781745 0.458289 0.469975 O\n0.746755 0.852816 0.070234 O\n0.410048 0.123104 0.083526 O\n0.262036 0.321796 0.132892 O\n0.711046 0.066815 0.503674 O\n0.105057 0.704407 0.588080 O\n0.819572 0.620337 0.044591 O\n0.534003 0.963752 0.730333 O\n0.376990 0.824922 0.380912 O\n0.281745 0.541711 0.030025 O\n0.639148 0.849121 0.223893 O\n0.034003 0.036248 0.769667 O\n0.089952 0.123104 0.583526 O\n0.788954 0.066815 0.003674 O\n0.319572 0.379663 0.455409 O\n0.180428 0.379663 0.955409 O\n0.718255 0.458289 0.969975 O\n0.139148 0.150879 0.276107 O\n0.436896 0.576958 0.310534 O\n0.623010 0.175078 0.619088 O\n0.063104 0.576958 0.810534 O\n0.218255 0.541711 0.530025 O\n0.762036 0.678204 0.367108 O\n",
"nsites": 112,
"nelements": 4,
"elements": [
"In",
"Co",
"C",
"O"
],
"chemical_system": "C-Co-In-O",
"density": 2.0936654368609817,
"density_atomic": 0.05623895664587065,
"volume": 1991.5020953402345,
"volume_molar": 10.708130305333778,
"formula_full": "In4 Co12 C48 O48",
"formula_reduced": "InCo3(CO)12",
"formula_anonymous": "AB3C12D12",
"energy": -867.7835621999999,
"energy_per_atom": -7.748067519642857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -815.1515622,
"band_gap": 3.5689,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0399001,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:32.084000Z",
"spacegroup": 14
},
{
"id": "mp-1112884",
"created_at": "2022-09-04T14:41:32.916160Z",
"structure_string": "Cs2 Nd1 Cu1 I6\n1.0\n0.000000 6.024773 6.024773\n6.024773 0.000000 6.024773\n6.024773 6.024773 0.000000\nCs Nd Cu I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Nd\n0.000000 0.000000 0.000000 Cu\n0.759039 0.240961 0.240961 I\n0.240961 0.240961 0.759039 I\n0.240961 0.759039 0.759039 I\n0.240961 0.759039 0.240961 I\n0.759039 0.240961 0.759039 I\n0.759039 0.759039 0.240961 I\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"Nd",
"Cu",
"I"
],
"chemical_system": "Cs-Cu-I-Nd",
"density": 4.688922345074309,
"density_atomic": 0.0228637750941921,
"volume": 437.37309166149987,
"volume_molar": 26.339223226219342,
"formula_full": "Cs2 Nd1 Cu1 I6",
"formula_reduced": "Cs2NdCuI6",
"formula_anonymous": "ABC2D6",
"energy": -33.82595023,
"energy_per_atom": -3.3825950229999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.551950230000003,
"band_gap": 1.7889,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016821,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:23.939000Z",
"spacegroup": 225
},
{
"id": "mp-1239154",
"created_at": "2022-09-04T14:41:32.693776Z",
"structure_string": "Nb4 Cr12 Cu8 S32\n1.0\n11.408184 -0.090052 0.000000\n-0.053499 6.999867 0.000000\n0.000000 0.000000 11.858900\nNb Cr Cu S\n4 12 8 32\ndirect\n0.082572 0.887315 0.679008 Nb\n0.917428 0.112685 0.179008 Nb\n0.375286 0.394186 0.827598 Nb\n0.624714 0.605814 0.327598 Nb\n0.386541 0.886285 0.193215 Cr\n0.613459 0.113715 0.693215 Cr\n0.126472 0.376113 0.331781 Cr\n0.873528 0.623887 0.831781 Cr\n0.158101 0.609248 0.954290 Cr\n0.841899 0.390752 0.454290 Cr\n0.349894 0.633105 0.458339 Cr\n0.650106 0.366895 0.958339 Cr\n0.140964 0.115607 0.975654 Cr\n0.859036 0.884393 0.475654 Cr\n0.356976 0.131061 0.476708 Cr\n0.643024 0.868939 0.976708 Cr\n0.116523 0.373673 0.684734 Cu\n0.883477 0.626327 0.184734 Cu\n0.403430 0.377195 0.183457 Cu\n0.596570 0.622805 0.683457 Cu\n0.124989 0.877572 0.319529 Cu\n0.875011 0.122428 0.819529 Cu\n0.371591 0.886350 0.821245 Cu\n0.628409 0.113650 0.321245 Cu\n0.024209 0.849442 0.883781 S\n0.975791 0.150558 0.383781 S\n0.475155 0.874162 0.378471 S\n0.524845 0.125838 0.878471 S\n0.034863 0.385560 0.142232 S\n0.965137 0.614440 0.642232 S\n0.467260 0.337544 0.642546 S\n0.532740 0.662456 0.142546 S\n0.021426 0.383233 0.870139 S\n0.978574 0.616767 0.370139 S\n0.472030 0.388674 0.385405 S\n0.527970 0.611326 0.885405 S\n0.044469 0.875006 0.137458 S\n0.955531 0.124994 0.637458 S\n0.471864 0.879220 0.648657 S\n0.528136 0.120780 0.148657 S\n0.215404 0.880163 0.520516 S\n0.784596 0.119837 0.020516 S\n0.285844 0.873620 0.011865 S\n0.714156 0.126380 0.511865 S\n0.219352 0.377028 0.513183 S\n0.780648 0.622972 0.013183 S\n0.283280 0.361164 0.017625 S\n0.716720 0.638836 0.517625 S\n0.224903 0.122304 0.789774 S\n0.775097 0.877696 0.289774 S\n0.265626 0.124115 0.293855 S\n0.734374 0.875885 0.793855 S\n0.241643 0.633260 0.773403 S\n0.758357 0.366740 0.273403 S\n0.264562 0.622664 0.279532 S\n0.735438 0.377336 0.779532 S\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Nb",
"Cr",
"Cu",
"S"
],
"chemical_system": "Cr-Cu-Nb-S",
"density": 4.436594072363222,
"density_atomic": 0.059137575608182454,
"volume": 946.9444667638974,
"volume_molar": 10.183272983491666,
"formula_full": "Nb4 Cr12 Cu8 S32",
"formula_reduced": "NbCr3(CuS4)2",
"formula_anonymous": "AB2C3D8",
"energy": -361.90517365,
"energy_per_atom": -6.462592386607143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -345.80917365,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 35.9972199,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:21.414000Z",
"spacegroup": 4
},
{
"id": "mp-558237",
"created_at": "2022-09-04T14:41:32.858784Z",
"structure_string": "Na4 Zn4 P4 O16\n1.0\n10.138771 0.000000 0.000000\n0.000000 5.281758 0.000000\n0.000000 5.242836 7.453009\nNa Zn P O\n4 4 4 16\ndirect\n0.882825 0.300301 0.482513 Na\n0.617175 0.300301 0.982513 Na\n0.382825 0.699699 0.017487 Na\n0.117175 0.699699 0.517487 Na\n0.831282 0.803706 0.991226 Zn\n0.668718 0.803706 0.491226 Zn\n0.168718 0.196294 0.008774 Zn\n0.331282 0.196294 0.508774 Zn\n0.599128 0.079472 0.718602 P\n0.099128 0.920528 0.781398 P\n0.900872 0.079472 0.218602 P\n0.400872 0.920528 0.281398 P\n0.626762 0.386014 0.700315 O\n0.645590 0.806960 0.911551 O\n0.325878 0.915861 0.430704 O\n0.126762 0.613986 0.799685 O\n0.373238 0.613986 0.299685 O\n0.825878 0.084139 0.069296 O\n0.449188 0.024274 0.715752 O\n0.873238 0.386014 0.200315 O\n0.854410 0.806960 0.411551 O\n0.145590 0.193040 0.588449 O\n0.050812 0.024274 0.215752 O\n0.174122 0.915861 0.930704 O\n0.550812 0.975726 0.284248 O\n0.354410 0.193040 0.088449 O\n0.949188 0.975726 0.784248 O\n0.674122 0.084139 0.569296 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Na",
"Zn",
"P",
"O"
],
"chemical_system": "Na-O-P-Zn",
"density": 3.0517027306994655,
"density_atomic": 0.07015563710409352,
"volume": 399.1126181129959,
"volume_molar": 8.583972733459238,
"formula_full": "Na4 Zn4 P4 O16",
"formula_reduced": "NaZnPO4",
"formula_anonymous": "ABCD4",
"energy": -180.89328161,
"energy_per_atom": -6.460474343214286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -169.90128161,
"band_gap": 3.8335,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006008,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:27.458000Z",
"spacegroup": 14
},
{
"id": "mp-1211020",
"created_at": "2022-09-04T14:41:32.587938Z",
"structure_string": "Li4 Ga4 P16 O48\n1.0\n8.383566 0.000000 0.000000\n0.000000 9.205698 0.000000\n0.000000 0.000000 12.690747\nLi Ga P O\n4 4 16 48\ndirect\n0.002245 0.250000 0.000000 Li\n0.997755 0.750000 0.000000 Li\n0.497755 0.750000 0.500000 Li\n0.502245 0.250000 0.500000 Li\n0.371037 0.250000 0.000000 Ga\n0.628963 0.750000 0.000000 Ga\n0.128963 0.750000 0.500000 Ga\n0.871037 0.250000 0.500000 Ga\n0.180963 0.005204 0.138116 P\n0.819037 0.994796 0.861884 P\n0.319037 0.505204 0.361884 P\n0.180963 0.494796 0.861884 P\n0.680963 0.494796 0.638116 P\n0.819037 0.505204 0.138116 P\n0.319037 0.994796 0.638116 P\n0.680963 0.005204 0.361884 P\n0.035626 0.010272 0.350072 P\n0.964374 0.989728 0.649928 P\n0.464374 0.510272 0.149928 P\n0.035626 0.489728 0.649928 P\n0.535626 0.489728 0.850072 P\n0.964374 0.510272 0.350072 P\n0.464374 0.989728 0.850072 P\n0.535626 0.010272 0.149928 P\n0.368953 0.376112 0.124980 O\n0.631047 0.623888 0.875020 O\n0.131047 0.876112 0.375020 O\n0.368953 0.123888 0.875020 O\n0.868953 0.123888 0.624980 O\n0.631047 0.876112 0.124980 O\n0.131047 0.623888 0.624980 O\n0.868953 0.376112 0.375020 O\n0.035208 0.129737 0.431129 O\n0.964792 0.870263 0.568871 O\n0.464792 0.629737 0.068871 O\n0.035208 0.370263 0.568871 O\n0.535208 0.370263 0.931129 O\n0.964792 0.629737 0.431129 O\n0.464792 0.870263 0.931129 O\n0.535208 0.129737 0.068871 O\n0.102743 0.076771 0.242854 O\n0.897257 0.923229 0.757146 O\n0.397257 0.576771 0.257146 O\n0.102743 0.423229 0.757146 O\n0.602743 0.423229 0.742854 O\n0.897257 0.576771 0.242854 O\n0.397257 0.923229 0.742854 O\n0.602743 0.076771 0.257146 O\n0.405080 0.373040 0.394785 O\n0.594920 0.626960 0.605215 O\n0.094920 0.873040 0.105215 O\n0.405080 0.126960 0.605215 O\n0.905080 0.126960 0.894785 O\n0.594920 0.873040 0.394785 O\n0.094920 0.626960 0.894785 O\n0.905080 0.373040 0.105215 O\n0.192906 0.132742 0.062113 O\n0.807094 0.867258 0.937887 O\n0.307094 0.632742 0.437887 O\n0.192906 0.367258 0.937887 O\n0.692906 0.367258 0.562113 O\n0.807094 0.632742 0.062113 O\n0.307094 0.867258 0.562113 O\n0.692906 0.132742 0.437887 O\n0.142825 0.464400 0.320204 O\n0.857175 0.535600 0.679796 O\n0.357175 0.964400 0.179796 O\n0.142825 0.035600 0.679796 O\n0.642825 0.035600 0.820204 O\n0.857175 0.964400 0.320204 O\n0.357175 0.535600 0.820204 O\n0.642825 0.464400 0.179796 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Li",
"Ga",
"P",
"O"
],
"chemical_system": "Ga-Li-O-P",
"density": 2.6621554883685246,
"density_atomic": 0.0735122641600804,
"volume": 979.4284099754119,
"volume_molar": 8.192021873909608,
"formula_full": "Li4 Ga4 P16 O48",
"formula_reduced": "LiGa(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -532.54488454,
"energy_per_atom": -7.396456729722222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -499.56888454,
"band_gap": 5.0646,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0019094,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:24.815000Z",
"spacegroup": 60
},
{
"id": "mp-1177211",
"created_at": "2022-09-04T14:41:32.629069Z",
"structure_string": "Li8 V6 P16 O58\n1.0\n9.767479 0.000000 0.000000\n-4.862144 8.505473 0.000000\n-0.018272 -0.052565 14.136632\nLi V P O\n8 6 16 58\ndirect\n0.095865 0.323015 0.445522 Li\n0.693620 0.775990 0.444160 Li\n0.687561 0.916354 0.938186 Li\n0.096228 0.771253 0.935155 Li\n0.772941 0.092435 0.563227 Li\n0.223365 0.913376 0.444941 Li\n0.315276 0.093021 0.053386 Li\n0.770628 0.681125 0.055047 Li\n0.568931 0.000367 0.750887 V\n0.431899 0.000312 0.248485 V\n0.998559 0.431091 0.246509 V\n0.995124 0.562406 0.747604 V\n0.428006 0.431034 0.750873 V\n0.561221 0.562946 0.251998 V\n0.228169 0.313900 0.157602 P\n0.086910 0.316101 0.660667 P\n0.680813 0.767148 0.657471 P\n0.334640 0.668127 0.871736 P\n0.329929 0.665250 0.370751 P\n0.679939 0.909293 0.158868 P\n0.769736 0.089800 0.339940 P\n0.084879 0.766970 0.155961 P\n0.917395 0.230880 0.844813 P\n0.229771 0.908549 0.659657 P\n0.319453 0.089958 0.838908 P\n0.664445 0.332448 0.629384 P\n0.666038 0.336039 0.130093 P\n0.313327 0.228438 0.341952 P\n0.913447 0.683599 0.339264 P\n0.768071 0.680730 0.839805 P\n0.233529 0.239750 0.427765 O\n0.254924 0.339680 0.664693 O\n0.006351 0.238139 0.930047 O\n0.085857 0.341945 0.165582 O\n0.381269 0.475499 0.178567 O\n0.334740 0.519958 0.824392 O\n0.521454 0.617230 0.678087 O\n0.760566 0.760916 0.928995 O\n0.660252 0.740999 0.165197 O\n0.183097 0.512813 0.328173 O\n0.096959 0.478244 0.677731 O\n0.484279 0.668797 0.327113 O\n0.336183 0.666661 0.977040 O\n0.335347 0.655878 0.475520 O\n0.488717 0.814006 0.832704 O\n0.097652 0.617714 0.177365 O\n0.183669 0.669050 0.832277 O\n0.663685 0.916647 0.661580 O\n0.789736 0.998986 0.249370 O\n0.763674 0.003949 0.429131 O\n0.751140 0.985539 0.068017 O\n0.518664 0.900541 0.179213 O\n0.325768 0.812114 0.332903 O\n0.746963 0.085991 0.839517 O\n0.380990 0.899614 0.678102 O\n0.083982 0.740892 0.671546 O\n0.994175 0.205686 0.747223 O\n0.001784 0.243897 0.569619 O\n0.006309 0.772585 0.422550 O\n0.921123 0.255496 0.337047 O\n0.623759 0.105203 0.321636 O\n0.249020 0.916031 0.158413 O\n0.672252 0.185455 0.666493 O\n0.480522 0.101358 0.824682 O\n0.239086 0.002361 0.927720 O\n0.230016 0.983890 0.569087 O\n0.209627 0.000993 0.748943 O\n0.337246 0.083203 0.338168 O\n0.814493 0.334669 0.176091 O\n0.907922 0.382701 0.822176 O\n0.513359 0.186697 0.165481 O\n0.676186 0.351070 0.025628 O\n0.672213 0.341718 0.524639 O\n0.520193 0.336359 0.675470 O\n0.907192 0.523842 0.322000 O\n0.815328 0.481441 0.676350 O\n0.339193 0.256771 0.834089 O\n0.208654 0.207534 0.249086 O\n0.239522 0.235987 0.071234 O\n0.475804 0.380047 0.322383 O\n0.669941 0.487796 0.174662 O\n0.617197 0.521463 0.824045 O\n0.916115 0.660914 0.840506 O\n0.998490 0.751142 0.065166 O\n0.988527 0.783829 0.242710 O\n0.743068 0.659603 0.338813 O\n0.755279 0.759719 0.567682 O\n0.790567 0.787913 0.748945 O\n",
"nsites": 88,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.5234392904489957,
"density_atomic": 0.0749300052388874,
"volume": 1174.42938539032,
"volume_molar": 8.037021672159995,
"formula_full": "Li8 V6 P16 O58",
"formula_reduced": "Li4V3P8O29",
"formula_anonymous": "A3B4C8D29",
"energy": -669.3301724600001,
"energy_per_atom": -7.606024687045456,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -619.28417246,
"band_gap": 0.5284,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0003499,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:20.397000Z",
"spacegroup": 1
},
{
"id": "mp-1519267",
"created_at": "2022-09-04T14:41:34.347239Z",
"structure_string": "Na1 Eu1 Nb2 O6\n1.0\n0.000000 -4.053563 -4.053563\n4.053563 0.000000 -4.053563\n4.053563 -4.053563 0.000000\nNa Eu Nb O\n1 1 2 6\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Eu\n0.250000 0.250000 0.250000 Nb\n0.750000 0.750000 0.750000 Nb\n0.000000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Na",
"Eu",
"Nb",
"O"
],
"chemical_system": "Eu-Na-Nb-O",
"density": 5.693760166876517,
"density_atomic": 0.07506875666225891,
"volume": 133.211211223211,
"volume_molar": 8.022166647962683,
"formula_full": "Na1 Eu1 Nb2 O6",
"formula_reduced": "NaEuNb2O6",
"formula_anonymous": "ABC2D6",
"energy": -91.59539949999998,
"energy_per_atom": -9.15953995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.4733995,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.6465064,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:30.782000Z",
"spacegroup": 225
}
]
}