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=-energy_above_hull&page=10122",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_above_hull&page=10120",
"results": [
{
"id": "mp-570183",
"created_at": "2022-09-04T14:41:19.829093Z",
"structure_string": "Pr1 As2 Pd2\n1.0\n-2.167354 2.167354 5.247493\n2.167354 -2.167354 5.247493\n2.167354 2.167354 -5.247493\nPr As Pd\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Pr\n0.379201 0.379201 0.000000 As\n0.620799 0.620799 0.000000 As\n0.250000 0.750000 0.500000 Pd\n0.750000 0.250000 0.500000 Pd\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Pr",
"As",
"Pd"
],
"chemical_system": "As-Pd-Pr",
"density": 8.481162130766538,
"density_atomic": 0.050710564119173296,
"volume": 98.59878482616872,
"volume_molar": 11.875515219762804,
"formula_full": "Pr1 As2 Pd2",
"formula_reduced": "Pr(AsPd)2",
"formula_anonymous": "AB2C2",
"energy": -28.76014294,
"energy_per_atom": -5.752028588,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.76014294,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003197,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:20.408000Z",
"spacegroup": 139
},
{
"id": "mp-27233",
"created_at": "2022-09-04T14:41:19.829502Z",
"structure_string": "Sr32 Al32\n1.0\n12.771334 0.000000 0.000000\n0.000000 12.771334 0.000000\n0.000000 0.000000 12.771334\nSr Al\n32 32\ndirect\n0.201681 0.936307 0.981530 Sr\n0.295195 0.704805 0.204805 Sr\n0.704805 0.204805 0.295195 Sr\n0.795195 0.795195 0.795195 Sr\n0.807760 0.692240 0.307760 Sr\n0.692240 0.307760 0.807760 Sr\n0.307760 0.807760 0.692240 Sr\n0.192240 0.192240 0.192240 Sr\n0.018470 0.701681 0.563693 Sr\n0.518470 0.798319 0.436307 Sr\n0.981530 0.201681 0.936307 Sr\n0.798319 0.436307 0.518470 Sr\n0.936307 0.981530 0.201681 Sr\n0.436307 0.518470 0.798319 Sr\n0.701681 0.563693 0.018470 Sr\n0.563693 0.018470 0.701681 Sr\n0.204805 0.295195 0.704805 Sr\n0.298319 0.063693 0.481530 Sr\n0.063693 0.481530 0.298319 Sr\n0.481530 0.298319 0.063693 Sr\n0.302788 0.562235 0.498777 Sr\n0.802788 0.937765 0.501223 Sr\n0.697212 0.062235 0.001223 Sr\n0.937765 0.501223 0.802788 Sr\n0.001223 0.697212 0.062235 Sr\n0.501223 0.802788 0.937765 Sr\n0.562235 0.498777 0.302788 Sr\n0.498777 0.302788 0.562235 Sr\n0.062235 0.001223 0.697212 Sr\n0.437765 0.998777 0.197212 Sr\n0.998777 0.197212 0.437765 Sr\n0.197212 0.437765 0.998777 Sr\n0.064205 0.435795 0.564205 Al\n0.435795 0.564205 0.064205 Al\n0.564205 0.064205 0.435795 Al\n0.935795 0.935795 0.935795 Al\n0.436443 0.063557 0.936443 Al\n0.063557 0.936443 0.436443 Al\n0.936443 0.436443 0.063557 Al\n0.563557 0.563557 0.563557 Al\n0.258542 0.678280 0.923492 Al\n0.758542 0.821720 0.076508 Al\n0.741458 0.178280 0.576508 Al\n0.821720 0.076508 0.758542 Al\n0.576508 0.741458 0.178280 Al\n0.076508 0.758542 0.821720 Al\n0.678280 0.923492 0.258542 Al\n0.236210 0.812633 0.433494 Al\n0.178280 0.576508 0.741458 Al\n0.321720 0.423492 0.241458 Al\n0.423492 0.241458 0.321720 Al\n0.241458 0.321720 0.423492 Al\n0.263790 0.187367 0.933494 Al\n0.763790 0.312633 0.066506 Al\n0.736210 0.687367 0.566506 Al\n0.312633 0.066506 0.763790 Al\n0.566506 0.736210 0.687367 Al\n0.066506 0.763790 0.312633 Al\n0.187367 0.933494 0.263790 Al\n0.933494 0.263790 0.187367 Al\n0.687367 0.566506 0.736210 Al\n0.812633 0.433494 0.236210 Al\n0.433494 0.236210 0.812633 Al\n0.923492 0.258542 0.678280 Al\n",
"nsites": 64,
"nelements": 2,
"elements": [
"Sr",
"Al"
],
"chemical_system": "Al-Sr",
"density": 2.92334946768121,
"density_atomic": 0.030723535139573016,
"volume": 2083.0936189229637,
"volume_molar": 19.601067170956075,
"formula_full": "Sr32 Al32",
"formula_reduced": "SrAl",
"formula_anonymous": "AB",
"energy": -184.75881708,
"energy_per_atom": -2.886856516875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -184.75881708,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0039579,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:17.700000Z",
"spacegroup": 198
},
{
"id": "mp-1209413",
"created_at": "2022-09-04T14:41:19.838061Z",
"structure_string": "S48 N16\n1.0\n8.410512 0.000000 0.000000\n0.000000 13.380115 0.000000\n0.000000 0.000000 14.621980\nS N\n48 16\ndirect\n0.105827 0.145867 0.491746 S\n0.894173 0.854133 0.508254 S\n0.394173 0.854133 0.991746 S\n0.894173 0.645867 0.008254 S\n0.605827 0.145867 0.008254 S\n0.105827 0.354133 0.991746 S\n0.605827 0.354133 0.508254 S\n0.394173 0.645867 0.491746 S\n0.390575 0.397793 0.311742 S\n0.609425 0.602207 0.688258 S\n0.109425 0.602207 0.811742 S\n0.609425 0.897793 0.188258 S\n0.890575 0.397793 0.188258 S\n0.390575 0.102207 0.811742 S\n0.890575 0.102207 0.688258 S\n0.109425 0.897793 0.311742 S\n0.099064 0.130563 0.036066 S\n0.900936 0.869437 0.963934 S\n0.400936 0.869437 0.536066 S\n0.900936 0.630563 0.463934 S\n0.599064 0.130563 0.463934 S\n0.099064 0.369437 0.536066 S\n0.599064 0.369437 0.963934 S\n0.400936 0.630563 0.036066 S\n0.400648 0.142969 0.288263 S\n0.599352 0.857031 0.711737 S\n0.099352 0.857031 0.788263 S\n0.599352 0.642969 0.211737 S\n0.900648 0.142969 0.211737 S\n0.400648 0.357031 0.788263 S\n0.900648 0.357031 0.711737 S\n0.099352 0.642969 0.288263 S\n0.462450 0.278699 0.231507 S\n0.537550 0.721301 0.768493 S\n0.037550 0.721301 0.731507 S\n0.537550 0.778699 0.268493 S\n0.962450 0.278699 0.268493 S\n0.462450 0.221301 0.731507 S\n0.962450 0.221301 0.768493 S\n0.037550 0.778699 0.231507 S\n0.093834 0.430117 0.114770 S\n0.906166 0.569883 0.885230 S\n0.406166 0.569883 0.614770 S\n0.906166 0.930117 0.385230 S\n0.593834 0.430117 0.385230 S\n0.093834 0.069883 0.614770 S\n0.593834 0.069883 0.885230 S\n0.406166 0.930117 0.114770 S\n0.016401 0.103371 0.128712 N\n0.983599 0.896629 0.871288 N\n0.483599 0.896629 0.628712 N\n0.983599 0.603371 0.371288 N\n0.516401 0.103371 0.371288 N\n0.016401 0.396629 0.628712 N\n0.516401 0.396629 0.871288 N\n0.483599 0.603371 0.128712 N\n0.151238 0.234577 0.998954 N\n0.848762 0.765423 0.001046 N\n0.348762 0.765423 0.498954 N\n0.848762 0.734577 0.501046 N\n0.651238 0.234577 0.501046 N\n0.151238 0.265423 0.498954 N\n0.651238 0.265423 0.001046 N\n0.348762 0.734577 0.998954 N\n",
"nsites": 64,
"nelements": 2,
"elements": [
"S",
"N"
],
"chemical_system": "N-S",
"density": 1.779380831321717,
"density_atomic": 0.03889479685183916,
"volume": 1645.4643083442081,
"volume_molar": 15.4831526256326,
"formula_full": "S48 N16",
"formula_reduced": "S3N",
"formula_anonymous": "AB3",
"energy": -315.3620567,
"energy_per_atom": -4.9275321359375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -309.5860567,
"band_gap": 1.6651,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:19.246000Z",
"spacegroup": 61
},
{
"id": "mp-31362",
"created_at": "2022-09-04T14:41:19.871113Z",
"structure_string": "Na6 Y2 Cl12\n1.0\n7.323448 0.000000 0.000000\n0.000000 6.937051 0.000000\n0.000000 6.816003 10.308762\nNa Y Cl\n6 2 12\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.500000 0.000000 Na\n0.925607 0.281950 0.741325 Na\n0.425607 0.718050 0.758675 Na\n0.074393 0.718050 0.258675 Na\n0.574393 0.281950 0.241325 Na\n0.000000 0.000000 0.500000 Y\n0.500000 0.000000 0.000000 Y\n0.933658 0.099843 0.261787 Cl\n0.305108 0.248382 0.420789 Cl\n0.805108 0.751618 0.079211 Cl\n0.694892 0.751618 0.579211 Cl\n0.321274 0.620545 0.065099 Cl\n0.821274 0.379455 0.434901 Cl\n0.678726 0.379455 0.934901 Cl\n0.178726 0.620545 0.565099 Cl\n0.066342 0.900157 0.738213 Cl\n0.566342 0.099843 0.761787 Cl\n0.194892 0.248382 0.920789 Cl\n0.433658 0.900157 0.238213 Cl\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Na",
"Y",
"Cl"
],
"chemical_system": "Cl-Na-Y",
"density": 2.350062904383632,
"density_atomic": 0.03818853454400145,
"volume": 523.7173994450003,
"volume_molar": 15.769499489594686,
"formula_full": "Na6 Y2 Cl12",
"formula_reduced": "Na3YCl6",
"formula_anonymous": "AB3C6",
"energy": -90.30920575,
"energy_per_atom": -4.5154602875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.94120575,
"band_gap": 5.1827,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008622,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:19.144000Z",
"spacegroup": 14
},
{
"id": "mp-7736",
"created_at": "2022-09-04T14:41:19.784292Z",
"structure_string": "Lu12 Ni12 Sn24\n1.0\n4.408832 0.000000 0.000000\n0.000000 14.423357 0.000000\n0.000000 0.000000 16.085835\nLu Ni Sn\n12 12 24\ndirect\n0.250000 0.401426 0.648413 Lu\n0.750000 0.598574 0.351587 Lu\n0.750000 0.901426 0.851587 Lu\n0.250000 0.098574 0.148413 Lu\n0.250000 0.278159 0.870901 Lu\n0.750000 0.721841 0.129099 Lu\n0.750000 0.778159 0.629099 Lu\n0.250000 0.221841 0.370901 Lu\n0.250000 0.969620 0.349314 Lu\n0.750000 0.030380 0.650686 Lu\n0.750000 0.469620 0.150686 Lu\n0.250000 0.530380 0.849314 Lu\n0.750000 0.238981 0.188569 Ni\n0.250000 0.049926 0.800282 Ni\n0.750000 0.950074 0.199718 Ni\n0.750000 0.549926 0.699718 Ni\n0.250000 0.450074 0.300282 Ni\n0.250000 0.738981 0.311431 Ni\n0.750000 0.261019 0.688569 Ni\n0.250000 0.761019 0.811431 Ni\n0.250000 0.607017 0.053815 Ni\n0.750000 0.392983 0.946185 Ni\n0.750000 0.107017 0.446185 Ni\n0.250000 0.892983 0.553815 Ni\n0.250000 0.899293 0.715051 Sn\n0.750000 0.100707 0.284949 Sn\n0.750000 0.399293 0.784949 Sn\n0.250000 0.600707 0.215051 Sn\n0.250000 0.766878 0.972425 Sn\n0.250000 0.863675 0.176360 Sn\n0.750000 0.233122 0.027575 Sn\n0.750000 0.266878 0.527575 Sn\n0.250000 0.733122 0.472425 Sn\n0.250000 0.636325 0.676360 Sn\n0.750000 0.363675 0.323640 Sn\n0.750000 0.136325 0.823640 Sn\n0.250000 0.319583 0.182115 Sn\n0.750000 0.680417 0.817885 Sn\n0.750000 0.819583 0.317885 Sn\n0.250000 0.180417 0.682115 Sn\n0.250000 0.443490 0.458529 Sn\n0.750000 0.556510 0.541471 Sn\n0.750000 0.943490 0.041471 Sn\n0.250000 0.056510 0.958529 Sn\n0.250000 0.421721 0.020300 Sn\n0.750000 0.578279 0.979700 Sn\n0.750000 0.921721 0.479700 Sn\n0.250000 0.078279 0.520300 Sn\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Lu",
"Ni",
"Sn"
],
"chemical_system": "Lu-Ni-Sn",
"density": 9.176812656610164,
"density_atomic": 0.04692537203021313,
"volume": 1022.9007874267883,
"volume_molar": 12.833442761247827,
"formula_full": "Lu12 Ni12 Sn24",
"formula_reduced": "LuNiSn2",
"formula_anonymous": "ABC2",
"energy": -244.5201044,
"energy_per_atom": -5.094168841666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -244.5201044,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012576,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:28.705000Z",
"spacegroup": 62
},
{
"id": "mp-32838",
"created_at": "2022-09-04T14:41:19.795383Z",
"structure_string": "Ce16 Te24\n1.0\n-4.747797 4.747797 14.312892\n4.747797 -4.747797 14.312892\n4.747797 4.747797 -14.312892\nCe Te\n16 24\ndirect\n0.839386 0.955027 0.375376 Ce\n0.167298 0.167298 0.000000 Ce\n0.875000 0.504341 0.129341 Ce\n0.582702 0.082702 0.500000 Ce\n0.170350 0.294973 0.384359 Ce\n0.910614 0.785990 0.615641 Ce\n0.375000 0.745659 0.870659 Ce\n0.214010 0.829650 0.124624 Ce\n0.917298 0.417298 0.500000 Ce\n0.495659 0.625000 0.370659 Ce\n0.254341 0.125000 0.629341 Ce\n0.705027 0.089386 0.875376 Ce\n0.832702 0.832702 0.000000 Ce\n0.535990 0.160614 0.115641 Ce\n0.044973 0.420350 0.884359 Ce\n0.579650 0.464010 0.624624 Ce\n0.509775 0.107171 0.251607 Te\n0.072485 0.825358 0.602001 Te\n0.855564 0.258168 0.748393 Te\n0.894436 0.142829 0.902604 Te\n0.240225 0.991832 0.097396 Te\n0.223356 0.470484 0.397999 Te\n0.841384 0.436643 0.246514 Te\n0.526644 0.424642 0.747128 Te\n0.405130 0.158616 0.595260 Te\n0.190130 0.594870 0.753486 Te\n0.677515 0.779516 0.252872 Te\n0.220484 0.473356 0.897999 Te\n0.575358 0.322485 0.102001 Te\n0.563357 0.809870 0.404740 Te\n0.174642 0.776644 0.247128 Te\n0.857171 0.759775 0.751607 Te\n0.741832 0.490225 0.597396 Te\n0.529516 0.927515 0.752872 Te\n0.008168 0.105564 0.248393 Te\n0.559870 0.813357 0.904740 Te\n0.908616 0.655130 0.095260 Te\n0.892829 0.144436 0.402604 Te\n0.186643 0.091384 0.746514 Te\n0.344870 0.440130 0.253486 Te\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Ce",
"Te"
],
"chemical_system": "Ce-Te",
"density": 6.824988199405776,
"density_atomic": 0.03099476317610928,
"volume": 1290.5405914129371,
"volume_molar": 19.429542744955885,
"formula_full": "Ce16 Te24",
"formula_reduced": "Ce2Te3",
"formula_anonymous": "A2B3",
"energy": -235.79909717,
"energy_per_atom": -5.89497742925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -225.67109717,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.199000Z",
"spacegroup": 122
},
{
"id": "mp-24174",
"created_at": "2022-09-04T14:41:19.799176Z",
"structure_string": "V2 Co1 P2 H8 O14\n1.0\n5.853626 -0.000023 -2.460599\n-1.034174 5.761662 -2.460398\n-1.076723 5.710956 5.632001\nV Co P H O\n2 1 2 8 14\ndirect\n0.277805 0.722199 0.555600 V\n0.722352 0.277630 0.444759 V\n0.000057 0.999943 0.000113 Co\n0.249998 0.249984 0.500015 P\n0.750016 0.750003 0.500009 P\n0.112820 0.419560 0.879644 H\n0.580438 0.233172 0.879642 H\n0.299202 0.887172 0.879653 H\n0.766828 0.700801 0.879648 H\n0.887101 0.580610 0.120191 H\n0.233091 0.299189 0.120188 H\n0.419393 0.766911 0.120195 H\n0.700808 0.112905 0.120184 H\n0.844114 0.155888 0.688254 O\n0.156081 0.843918 0.312128 O\n0.182247 0.270325 0.999983 O\n0.729673 0.182267 0.999981 O\n0.270317 0.817745 0.999993 O\n0.817741 0.729686 0.999990 O\n0.297538 0.985797 0.637444 O\n0.339866 0.376737 0.637441 O\n0.623260 0.702465 0.637433 O\n0.376765 0.297559 0.362526 O\n0.702436 0.014276 0.362511 O\n0.985723 0.339891 0.362510 O\n0.014204 0.660131 0.637444 O\n0.660116 0.623238 0.362518 O\n",
"nsites": 27,
"nelements": 5,
"elements": [
"V",
"Co",
"P",
"H",
"O"
],
"chemical_system": "Co-H-O-P-V",
"density": 2.7820908761546397,
"density_atomic": 0.09945978897013778,
"volume": 271.4664919317956,
"volume_molar": 6.054849726061767,
"formula_full": "V2 Co1 P2 H8 O14",
"formula_reduced": "V2CoP2(H4O7)2",
"formula_anonymous": "AB2C2D8E14",
"energy": -185.01879578,
"energy_per_atom": -6.852547991851852,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -170.36279578,
"band_gap": 2.0634,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.8521823,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:19.563000Z",
"spacegroup": 87
},
{
"id": "mp-778405",
"created_at": "2022-09-04T14:41:19.815012Z",
"structure_string": "Li4 Fe8 F20\n1.0\n3.399483 7.078717 0.000000\n-3.399483 7.078717 0.000000\n0.000000 4.635437 8.889098\nLi Fe F\n4 8 20\ndirect\n0.704632 0.926237 0.312616 Li\n0.073763 0.295368 0.187384 Li\n0.926237 0.704632 0.812616 Li\n0.295368 0.073763 0.687384 Li\n0.773989 0.525464 0.634243 Fe\n0.154420 0.731391 0.003358 Fe\n0.268609 0.845580 0.496642 Fe\n0.525464 0.773989 0.134243 Fe\n0.474536 0.226011 0.865757 Fe\n0.731391 0.154420 0.503358 Fe\n0.845580 0.268609 0.996642 Fe\n0.226011 0.474536 0.365757 Fe\n0.892227 0.964392 0.133043 F\n0.115262 0.284257 0.547970 F\n0.434484 0.808035 0.624917 F\n0.157006 0.468534 0.196829 F\n0.531466 0.842994 0.303171 F\n0.614321 0.338424 0.905440 F\n0.661576 0.385679 0.594560 F\n0.035608 0.107773 0.366957 F\n0.284257 0.115262 0.047970 F\n0.191965 0.565516 0.875083 F\n0.808035 0.434484 0.124917 F\n0.715743 0.884738 0.952030 F\n0.964392 0.892227 0.633043 F\n0.338424 0.614321 0.405440 F\n0.385679 0.661576 0.094560 F\n0.468534 0.157006 0.696829 F\n0.842994 0.531466 0.803171 F\n0.565516 0.191965 0.375083 F\n0.884738 0.715743 0.452030 F\n0.107773 0.035608 0.866957 F\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Li",
"Fe",
"F"
],
"chemical_system": "F-Fe-Li",
"density": 3.316668128730231,
"density_atomic": 0.07479884033589955,
"volume": 427.8141192603713,
"volume_molar": 8.051115141566822,
"formula_full": "Li4 Fe8 F20",
"formula_reduced": "LiFe2F5",
"formula_anonymous": "AB2C5",
"energy": -198.88318337,
"energy_per_atom": -6.2150994803125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -171.59518337,
"band_gap": 3.052,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 31.999856,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.245000Z",
"spacegroup": 15
},
{
"id": "mp-1097102",
"created_at": "2022-09-04T14:41:19.828302Z",
"structure_string": "Ti2 Zn1 Os1\n1.0\n-5.019730 5.217661 7.471430\n5.019730 -5.217661 7.471430\n5.019730 5.217661 -7.471430\nTi Zn Os\n2 1 1\ndirect\n0.000000 0.283378 0.283378 Ti\n0.000000 0.716622 0.716622 Ti\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 Os\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ti",
"Zn",
"Os"
],
"chemical_system": "Os-Ti-Zn",
"density": 0.7454139979015001,
"density_atomic": 0.005110225340465519,
"volume": 782.7443475585791,
"volume_molar": 117.84491600230314,
"formula_full": "Ti2 Zn1 Os1",
"formula_reduced": "Ti2ZnOs",
"formula_anonymous": "ABC2",
"energy": -16.9265696,
"energy_per_atom": -4.2316424,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.9265696,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.2974736,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:16.067000Z",
"spacegroup": 71
},
{
"id": "mp-1192373",
"created_at": "2022-09-04T14:41:19.828132Z",
"structure_string": "Ba12 Al4 P12\n1.0\n3.400342 -9.750720 0.000000\n3.400342 9.750720 0.000000\n0.000000 0.000000 13.080518\nBa Al P\n12 4 12\ndirect\n0.836400 0.836400 0.344969 Ba\n0.163600 0.163600 0.655031 Ba\n0.663600 0.663600 0.844969 Ba\n0.336400 0.336400 0.155031 Ba\n0.860307 0.508106 0.130143 Ba\n0.491894 0.139693 0.869857 Ba\n0.991894 0.639693 0.630143 Ba\n0.360307 0.008106 0.369857 Ba\n0.139693 0.491894 0.869857 Ba\n0.508106 0.860307 0.130143 Ba\n0.008106 0.360307 0.369857 Ba\n0.639693 0.991894 0.630143 Ba\n0.081931 0.918069 0.000000 Al\n0.581931 0.418069 0.500000 Al\n0.918069 0.081931 0.000000 Al\n0.418069 0.581931 0.500000 Al\n0.798700 0.798700 0.092402 P\n0.201300 0.201300 0.907598 P\n0.701300 0.701300 0.592402 P\n0.298700 0.298700 0.407598 P\n0.030821 0.341057 0.116811 P\n0.658943 0.969179 0.883189 P\n0.158943 0.469179 0.616811 P\n0.530821 0.841057 0.383189 P\n0.969179 0.658943 0.883189 P\n0.341057 0.030821 0.116811 P\n0.841057 0.530821 0.383189 P\n0.469179 0.158943 0.616811 P\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ba",
"Al",
"P"
],
"chemical_system": "Al-Ba-P",
"density": 4.0729740966847325,
"density_atomic": 0.032280764214430234,
"volume": 867.3896260325635,
"volume_molar": 18.65550864904235,
"formula_full": "Ba12 Al4 P12",
"formula_reduced": "Ba3AlP3",
"formula_anonymous": "AB3C3",
"energy": -131.29568447,
"energy_per_atom": -4.689131588214286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -131.29568447,
"band_gap": 0.6886999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0020079,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:18.223000Z",
"spacegroup": 64
},
{
"id": "mp-978093",
"created_at": "2022-09-04T14:41:19.833843Z",
"structure_string": "Ho4 S6\n1.0\n6.459849 -3.435385 0.000000\n6.459849 3.435385 0.000000\n4.632891 0.000000 5.662848\nHo S\n4 6\ndirect\n0.850187 0.850187 0.850187 Ho\n0.649813 0.649813 0.649813 Ho\n0.350187 0.350187 0.350187 Ho\n0.149813 0.149813 0.149813 Ho\n0.551392 0.948608 0.250000 S\n0.250000 0.551392 0.948608 S\n0.948608 0.250000 0.551392 S\n0.051392 0.750000 0.448608 S\n0.750000 0.448608 0.051392 S\n0.448608 0.051392 0.750000 S\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Ho",
"S"
],
"chemical_system": "Ho-S",
"density": 5.629667303827902,
"density_atomic": 0.03978664494071402,
"volume": 251.34061982107252,
"volume_molar": 15.136085912681446,
"formula_full": "Ho4 S6",
"formula_reduced": "Ho2S3",
"formula_anonymous": "A2B3",
"energy": -66.73019743,
"energy_per_atom": -6.673019743,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.71219743,
"band_gap": 2.4745,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0031846,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:29.081000Z",
"spacegroup": 167
},
{
"id": "mp-1044800",
"created_at": "2022-09-04T14:41:19.816967Z",
"structure_string": "Ba6 Al3 V6 F33\n1.0\n3.740478 -6.478698 0.000000\n3.740478 6.478698 0.000000\n0.000000 0.000000 14.569966\nBa Al V F\n6 3 6 33\ndirect\n0.870693 0.859390 0.665551 Ba\n0.518787 0.164328 0.797940 Ba\n0.988696 0.129307 0.998884 Ba\n0.835672 0.354459 0.464607 Ba\n0.645541 0.481213 0.131273 Ba\n0.140610 0.011304 0.332217 Ba\n0.499622 0.677825 0.874133 Al\n0.178203 0.500378 0.207466 Al\n0.322175 0.821797 0.540799 Al\n0.978546 0.664988 0.883795 V\n0.143343 0.437439 0.724755 V\n0.562561 0.705904 0.391421 V\n0.686442 0.021454 0.217128 V\n0.294096 0.856657 0.058088 V\n0.335012 0.313558 0.550461 V\n0.984882 0.740798 0.022710 F\n0.838292 0.357621 0.923432 F\n0.755916 0.015118 0.356043 F\n0.420385 0.090114 0.499790 F\n0.870699 0.900930 0.177726 F\n0.242194 0.299173 0.194102 F\n0.909886 0.330270 0.166456 F\n0.700827 0.943020 0.860768 F\n0.030231 0.129301 0.511060 F\n0.607858 0.007209 0.080595 F\n0.669730 0.579615 0.833123 F\n0.259202 0.244084 0.689377 F\n0.582790 0.667110 0.986323 F\n0.356328 0.154857 0.023541 F\n0.084319 0.417210 0.319656 F\n0.642379 0.480671 0.590099 F\n0.322204 0.783684 0.912628 F\n0.399351 0.392142 0.413929 F\n0.309631 0.751028 0.420194 F\n0.332890 0.915681 0.652990 F\n0.441396 0.690369 0.753528 F\n0.845143 0.201471 0.690207 F\n0.798529 0.643672 0.356874 F\n0.461480 0.677796 0.245961 F\n0.992791 0.600649 0.747262 F\n0.099070 0.969769 0.844393 F\n0.519329 0.161708 0.256765 F\n0.265206 0.424980 0.870756 F\n0.159774 0.734794 0.204089 F\n0.248972 0.558604 0.086861 F\n0.056980 0.757806 0.527435 F\n0.216316 0.538520 0.579294 F\n0.575020 0.840226 0.537423 F\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Ba",
"Al",
"V",
"F"
],
"chemical_system": "Al-Ba-F-V",
"density": 4.320895477928155,
"density_atomic": 0.06797322296455917,
"volume": 706.1604247458872,
"volume_molar": 8.859578077002332,
"formula_full": "Ba6 Al3 V6 F33",
"formula_reduced": "Ba2AlV2F11",
"formula_anonymous": "AB2C2D11",
"energy": -314.85164595000003,
"energy_per_atom": -6.559409290625001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -289.40564595,
"band_gap": 2.4566,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:16.521000Z",
"spacegroup": 145
}
]
}