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=1769",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy_per_atom&page=1767",
"results": [
{
"id": "mp-1095974",
"created_at": "2022-09-04T14:47:12.384782Z",
"structure_string": "Ca2 Zn1 Cd1\n1.0\n-6.479656 6.791448 9.161412\n6.479656 -6.791448 9.161412\n6.479656 6.791448 -9.161412\nCa Zn Cd\n2 1 1\ndirect\n0.246514 0.000000 0.246514 Ca\n0.753486 0.000000 0.753486 Ca\n0.000000 0.000000 0.000000 Zn\n0.500000 0.000000 0.500000 Cd\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ca",
"Zn",
"Cd"
],
"chemical_system": "Ca-Cd-Zn",
"density": 0.26563889591258016,
"density_atomic": 0.002480408755960824,
"volume": 1612.6374293702006,
"volume_molar": 242.78823986279767,
"formula_full": "Ca2 Zn1 Cd1",
"formula_reduced": "Ca2ZnCd",
"formula_anonymous": "ABC2",
"energy": -1.50271653,
"energy_per_atom": -0.3756791325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1.50271653,
"band_gap": 0.3149999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003149,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:56.723000Z",
"spacegroup": 71
},
{
"id": "mp-720111",
"created_at": "2022-09-04T14:47:12.498630Z",
"structure_string": "Na8 Al6 Si6 Cl2 O32\n1.0\n9.130873 0.000000 0.000000\n0.000000 9.195875 0.000000\n0.000000 0.011106 9.203270\nNa Al Si Cl O\n8 6 6 2 32\ndirect\n0.789632 0.783084 0.217813 Na\n0.789632 0.216916 0.782187 Na\n0.712875 0.711563 0.713216 Na\n0.712875 0.288437 0.286784 Na\n0.283707 0.283039 0.716980 Na\n0.283707 0.716961 0.283020 Na\n0.211236 0.788158 0.783679 Na\n0.211236 0.211842 0.216321 Na\n0.000542 0.500361 0.749595 Al\n0.750700 0.000000 0.500000 Al\n0.500903 0.750304 0.000546 Al\n0.500903 0.249696 0.999454 Al\n0.249787 0.000000 0.500000 Al\n0.000542 0.499639 0.250405 Al\n0.999777 0.250926 0.501242 Si\n0.999777 0.749074 0.498758 Si\n0.751337 0.500000 0.000000 Si\n0.500548 0.000734 0.249646 Si\n0.500548 0.999266 0.750354 Si\n0.250660 0.500000 0.000000 Si\n0.984966 0.000000 0.000000 Cl\n0.484863 0.500000 0.500000 Cl\n0.954450 0.351458 0.361254 O\n0.954450 0.648542 0.638746 O\n0.853859 0.155088 0.544408 O\n0.853859 0.844912 0.455592 O\n0.849019 0.455083 0.857983 O\n0.849019 0.544917 0.142017 O\n0.655624 0.644903 0.957124 O\n0.655624 0.355097 0.042876 O\n0.644103 0.955366 0.652894 O\n0.644103 0.044634 0.347106 O\n0.576636 0.499139 0.630808 O\n0.576636 0.500861 0.369192 O\n0.547422 0.141244 0.848411 O\n0.547422 0.858756 0.151589 O\n0.456959 0.856864 0.848371 O\n0.456959 0.143136 0.151629 O\n0.393686 0.369685 0.498872 O\n0.393686 0.630315 0.501128 O\n0.356962 0.042228 0.653735 O\n0.356962 0.957772 0.346265 O\n0.348653 0.357363 0.955122 O\n0.348653 0.642637 0.044878 O\n0.153800 0.543571 0.856533 O\n0.153800 0.456429 0.143467 O\n0.143169 0.153714 0.460380 O\n0.143169 0.846286 0.539620 O\n0.076664 0.867359 0.041515 O\n0.076664 0.132641 0.958485 O\n0.042449 0.346637 0.645286 O\n0.042449 0.653363 0.354714 O\n0.000169 0.931149 0.825854 O\n0.000169 0.068851 0.174146 O\n",
"nsites": 54,
"nelements": 5,
"elements": [
"Na",
"Al",
"Si",
"Cl",
"O"
],
"chemical_system": "Al-Cl-Na-O-Si",
"density": 2.357709079053348,
"density_atomic": 0.06987892817327807,
"volume": 772.7651441089187,
"volume_molar": 8.617963837491839,
"formula_full": "Na8 Al6 Si6 Cl2 O32",
"formula_reduced": "Na4Al3Si3ClO16",
"formula_anonymous": "AB3C3D4E16",
"energy": -368.82114767,
"energy_per_atom": -6.830021253148148,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -346.83714767,
"band_gap": 0.2924,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0047994,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:59.931000Z",
"spacegroup": 3
},
{
"id": "mp-7876",
"created_at": "2022-09-04T14:47:12.502126Z",
"structure_string": "Ba1 Mg2 Ge2\n1.0\n-2.350260 2.350260 5.736378\n2.350260 -2.350260 5.736378\n2.350260 2.350260 -5.736378\nBa Mg Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.250000 0.750000 0.500000 Mg\n0.750000 0.250000 0.500000 Mg\n0.616216 0.616216 0.000000 Ge\n0.383784 0.383784 0.000000 Ge\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ba",
"Mg",
"Ge"
],
"chemical_system": "Ba-Ge-Mg",
"density": 4.339424587376933,
"density_atomic": 0.039449402795779936,
"volume": 126.74463098678062,
"volume_molar": 15.265480167533013,
"formula_full": "Ba1 Mg2 Ge2",
"formula_reduced": "Ba(MgGe)2",
"formula_anonymous": "AB2C2",
"energy": -16.71600765,
"energy_per_atom": -3.3432015300000004,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.71600765,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.83e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:01.178000Z",
"spacegroup": 139
},
{
"id": "mp-1225021",
"created_at": "2022-09-04T14:47:12.511446Z",
"structure_string": "Fe4 Te3 S1\n1.0\n3.604555 0.000000 0.000000\n0.000000 3.621229 6.367114\n0.000000 -3.621229 6.367114\nFe Te S\n4 3 1\ndirect\n0.750000 0.116077 0.874370 Fe\n0.750000 0.624370 0.366077 Fe\n0.250000 0.370738 0.620738 Fe\n0.250000 0.870896 0.120896 Fe\n0.750000 0.226843 0.476843 Te\n0.250000 0.264942 0.014978 Te\n0.250000 0.764978 0.514942 Te\n0.750000 0.761156 0.011156 S\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Fe",
"Te",
"S"
],
"chemical_system": "Fe-S-Te",
"density": 6.376116608931946,
"density_atomic": 0.04812931928576838,
"volume": 166.2188478606961,
"volume_molar": 12.512416234776708,
"formula_full": "Fe4 Te3 S1",
"formula_reduced": "Fe4Te3S",
"formula_anonymous": "AB3C4",
"energy": -50.22096702,
"energy_per_atom": -6.2776208775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.45196702,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.40655,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:52.589000Z",
"spacegroup": 38
},
{
"id": "mp-1383748",
"created_at": "2022-09-04T14:47:12.693442Z",
"structure_string": "Mg8 Si6\n1.0\n5.790090 0.000000 0.000000\n-1.285563 6.940821 0.000000\n-1.205435 -3.626060 6.450777\nMg Si\n8 6\ndirect\n0.449542 0.059118 0.148299 Mg\n0.550458 0.940882 0.851701 Mg\n0.112708 0.805064 0.557925 Mg\n0.746913 0.512386 0.984570 Mg\n0.253087 0.487614 0.015430 Mg\n0.887292 0.194936 0.442075 Mg\n0.849744 0.351172 0.718282 Mg\n0.150256 0.648828 0.281718 Mg\n0.048720 0.904392 0.858676 Si\n0.592547 0.736824 0.553453 Si\n0.343655 0.396403 0.711711 Si\n0.656345 0.603597 0.288289 Si\n0.407453 0.263176 0.446547 Si\n0.951280 0.095608 0.141324 Si\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.3248305309250714,
"density_atomic": 0.05400324391119622,
"volume": 259.2436858612016,
"volume_molar": 11.151442624266984,
"formula_full": "Mg8 Si6",
"formula_reduced": "Mg4Si3",
"formula_anonymous": "A3B4",
"energy": -21.95861246,
"energy_per_atom": -1.5684723185714287,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.38461246,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007981,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:58.545000Z",
"spacegroup": 2
},
{
"id": "mp-1251946",
"created_at": "2022-09-04T14:46:13.944441Z",
"structure_string": "Ca8 Fe8 Si12 O48\n1.0\n-6.095363 6.095363 6.079772\n6.095363 -6.095363 6.079772\n6.095363 6.095363 -6.079772\nCa Fe Si O\n8 8 12 48\ndirect\n0.375000 0.746415 0.871415 Ca\n0.875000 0.503585 0.128585 Ca\n0.753585 0.125000 0.128585 Ca\n0.253585 0.125000 0.628585 Ca\n0.496415 0.625000 0.371415 Ca\n0.375000 0.246415 0.371415 Ca\n0.875000 0.003585 0.628585 Ca\n0.996415 0.625000 0.871415 Ca\n0.125000 0.375000 0.750000 Fe\n0.625000 0.375000 0.750000 Fe\n0.125000 0.375000 0.250000 Fe\n0.625000 0.375000 0.250000 Fe\n0.625000 0.875000 0.750000 Fe\n0.125000 0.875000 0.250000 Fe\n0.125000 0.875000 0.750000 Fe\n0.625000 0.875000 0.250000 Fe\n0.247357 0.625000 0.122357 Si\n0.002643 0.125000 0.377643 Si\n0.250000 0.750000 0.500000 Si\n0.375000 0.997357 0.122357 Si\n0.500000 0.500000 0.000000 Si\n0.875000 0.252643 0.877643 Si\n0.502643 0.125000 0.877643 Si\n0.875000 0.752643 0.377643 Si\n0.375000 0.497357 0.622357 Si\n0.750000 0.250000 0.500000 Si\n0.000000 0.000000 0.000000 Si\n0.747357 0.625000 0.622357 Si\n0.930673 0.682364 0.669353 O\n0.827719 0.385819 0.868586 O\n0.632210 0.487709 0.953474 O\n0.736989 0.567636 0.748309 O\n0.209133 0.577719 0.941900 O\n0.517233 0.959133 0.131414 O\n0.540867 0.982767 0.868586 O\n0.117790 0.571264 0.355499 O\n0.635819 0.267233 0.058100 O\n0.511320 0.680673 0.748309 O\n0.737709 0.284235 0.355499 O\n0.928736 0.382210 0.644501 O\n0.817636 0.569327 0.330647 O\n0.821264 0.965765 0.953474 O\n0.238680 0.486989 0.669353 O\n0.012291 0.867790 0.046526 O\n0.932364 0.763011 0.251691 O\n0.013011 0.261320 0.330647 O\n0.819327 0.988680 0.251691 O\n0.614181 0.482767 0.441900 O\n0.922281 0.290867 0.058100 O\n0.215765 0.762291 0.644501 O\n0.534235 0.678736 0.046526 O\n0.114181 0.672281 0.131414 O\n0.319327 0.067636 0.830647 O\n0.422281 0.364181 0.631414 O\n0.617790 0.262291 0.546526 O\n0.513011 0.182364 0.751691 O\n0.040867 0.172281 0.558100 O\n0.732767 0.790867 0.368586 O\n0.709133 0.767233 0.631414 O\n0.132210 0.178736 0.144501 O\n0.135819 0.077719 0.368586 O\n0.715765 0.071264 0.453474 O\n0.034235 0.987709 0.855499 O\n0.017233 0.885819 0.558100 O\n0.327719 0.459133 0.441900 O\n0.430673 0.761320 0.248309 O\n0.236989 0.488680 0.169353 O\n0.317636 0.986989 0.248309 O\n0.237709 0.882210 0.453474 O\n0.011320 0.263011 0.830647 O\n0.428736 0.784235 0.546526 O\n0.432364 0.180673 0.169353 O\n0.321264 0.367790 0.855499 O\n0.512291 0.465765 0.144501 O\n0.738680 0.069327 0.751691 O\n0.232767 0.864181 0.941900 O\n",
"nsites": 76,
"nelements": 4,
"elements": [
"Ca",
"Fe",
"Si",
"O"
],
"chemical_system": "Ca-Fe-O-Si",
"density": 3.4410971676282904,
"density_atomic": 0.08411378171702819,
"volume": 903.5380225285292,
"volume_molar": 7.159517307472176,
"formula_full": "Ca8 Fe8 Si12 O48",
"formula_reduced": "Ca2Fe2(SiO4)3",
"formula_anonymous": "A2B2C3D12",
"energy": -589.72827877,
"energy_per_atom": -7.759582615394737,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -538.70427877,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 32.0003264,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:30.206000Z",
"spacegroup": 142
},
{
"id": "mp-9625",
"created_at": "2022-09-04T14:46:13.954681Z",
"structure_string": "Li4 Mg4 P4 O16\n1.0\n4.739302 0.000000 0.000000\n0.000000 5.972210 0.000000\n0.000000 0.000000 10.254675\nLi Mg P O\n4 4 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.017370 0.750000 0.278107 Mg\n0.982630 0.250000 0.721893 Mg\n0.482630 0.750000 0.778107 Mg\n0.517370 0.250000 0.221893 Mg\n0.082377 0.250000 0.404947 P\n0.417623 0.250000 0.904947 P\n0.917623 0.750000 0.595053 P\n0.582377 0.750000 0.095053 P\n0.780365 0.544266 0.666240 O\n0.219635 0.455734 0.333760 O\n0.719635 0.544266 0.166240 O\n0.780365 0.955734 0.666240 O\n0.280365 0.044266 0.833760 O\n0.741768 0.250000 0.898400 O\n0.280365 0.455734 0.833760 O\n0.219635 0.044266 0.333760 O\n0.258232 0.750000 0.101600 O\n0.758232 0.250000 0.398400 O\n0.801480 0.750000 0.453435 O\n0.241768 0.750000 0.601600 O\n0.698520 0.750000 0.953435 O\n0.301480 0.250000 0.046565 O\n0.198520 0.250000 0.546565 O\n0.719635 0.955734 0.166240 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mg",
"P",
"O"
],
"chemical_system": "Li-Mg-O-P",
"density": 2.888396650072459,
"density_atomic": 0.09646875556171065,
"volume": 290.24941637283297,
"volume_molar": 6.242581574660888,
"formula_full": "Li4 Mg4 P4 O16",
"formula_reduced": "LiMgPO4",
"formula_anonymous": "ABCD4",
"energy": -197.49122455,
"energy_per_atom": -7.053258019642857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.49922455,
"band_gap": 5.4297,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0017093,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:28.803000Z",
"spacegroup": 62
},
{
"id": "mp-745984",
"created_at": "2022-09-04T14:46:13.965752Z",
"structure_string": "Sr4 Re8 H32 C6 N12 O42\n1.0\n0.000000 9.900504 17.482810\n3.920362 0.000000 17.482810\n3.920362 9.900504 0.000000\nSr Re H C N O\n4 8 32 6 12 42\ndirect\n0.734705 0.257506 0.468361 Sr\n0.781639 0.710572 0.515295 Sr\n0.992494 0.515295 0.710572 Sr\n0.539428 0.468361 0.257506 Sr\n0.521128 0.793096 0.501567 Re\n0.162513 0.290106 0.972742 Re\n0.277258 0.675360 0.087487 Re\n0.748433 0.065791 0.728872 Re\n0.456904 0.728872 0.065791 Re\n0.959894 0.087487 0.675360 Re\n0.574640 0.972742 0.290106 Re\n0.184209 0.501567 0.793096 Re\n0.098916 0.966051 0.916197 H\n0.320667 0.795127 0.700177 H\n0.775663 0.961480 0.292549 H\n0.117406 0.121633 0.038378 H\n0.662611 0.496258 0.507684 H\n0.775848 0.032714 0.395976 H\n0.594684 0.037029 0.594271 H\n0.080943 0.066045 0.141122 H\n0.108878 0.538110 0.169057 H\n0.655729 0.475984 0.655316 H\n0.854024 0.454538 0.474152 H\n0.742316 0.916553 0.587389 H\n0.211622 0.527417 0.132594 H\n0.957451 0.279692 0.474337 H\n0.549823 0.065970 0.929333 H\n0.333803 0.231165 0.151084 H\n0.283949 0.151084 0.231165 H\n0.454873 0.929333 0.065970 H\n0.288520 0.474337 0.279692 H\n0.128367 0.132594 0.527417 H\n0.753742 0.587389 0.916553 H\n0.217286 0.474152 0.454538 H\n0.212971 0.655316 0.475984 H\n0.183955 0.169057 0.538110 H\n0.711890 0.141122 0.066045 H\n0.774016 0.594271 0.037029 H\n0.795462 0.395976 0.032714 H\n0.333447 0.507684 0.496258 H\n0.722583 0.038378 0.121633 H\n0.970308 0.292549 0.961480 H\n0.184030 0.700177 0.795127 H\n0.018835 0.916197 0.966051 H\n0.921912 0.236174 0.100425 C\n0.149575 0.508512 0.328088 C\n0.526605 0.973395 0.973395 C\n0.013826 0.328088 0.508512 C\n0.741488 0.100425 0.236174 C\n0.276605 0.723395 0.723395 C\n0.226782 0.838689 0.784584 N\n0.763547 0.027705 0.316220 N\n0.059348 0.122979 0.081486 N\n0.168514 0.513813 0.190652 N\n0.933780 0.357472 0.486453 N\n0.465416 0.100056 0.023218 N\n0.411311 0.023218 0.100056 N\n0.222295 0.486453 0.357472 N\n0.127021 0.190652 0.513813 N\n0.736187 0.081486 0.122979 N\n0.892528 0.316220 0.027705 N\n0.149944 0.784584 0.838689 N\n0.828872 0.259983 0.178046 O\n0.991990 0.679034 0.036071 O\n0.513974 0.701144 0.521357 O\n0.646579 0.868210 0.385714 O\n0.360075 0.286361 0.740125 O\n0.065739 0.289600 0.072368 O\n0.658746 0.698653 0.522865 O\n0.407108 0.060086 0.803993 O\n0.071926 0.429925 0.153748 O\n0.721655 0.406790 0.527576 O\n0.722424 0.906021 0.528345 O\n0.096252 0.905599 0.178074 O\n0.446007 0.521187 0.842892 O\n0.727135 0.130264 0.591254 O\n0.177632 0.677707 0.184261 O\n0.509875 0.636561 0.889925 O\n0.864286 0.150503 0.603421 O\n0.728643 0.986475 0.736026 O\n0.213929 0.957094 0.258010 O\n0.071954 0.516901 0.421128 O\n0.690151 0.809849 0.809849 O\n0.990017 0.421128 0.516901 O\n0.570966 0.258010 0.957094 O\n0.548856 0.736026 0.986475 O\n0.381790 0.603421 0.150503 O\n0.963639 0.889925 0.636561 O\n0.960400 0.184261 0.677707 O\n0.551347 0.591254 0.130264 O\n0.189914 0.842892 0.521187 O\n0.820075 0.178074 0.905599 O\n0.843210 0.528345 0.906021 O\n0.343979 0.527576 0.406790 O\n0.344401 0.153748 0.429925 O\n0.728813 0.803993 0.060086 O\n0.119736 0.522865 0.698653 O\n0.572293 0.072368 0.289600 O\n0.613439 0.740125 0.286361 O\n0.099497 0.385714 0.868210 O\n0.263525 0.521357 0.701144 O\n0.292906 0.036071 0.679034 O\n0.733099 0.178046 0.259983 O\n0.440151 0.559849 0.559849 O\n",
"nsites": 104,
"nelements": 6,
"elements": [
"Sr",
"Re",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-Re-Sr",
"density": 3.407007505780858,
"density_atomic": 0.07663173022621714,
"volume": 1357.140178004485,
"volume_molar": 7.858547291340832,
"formula_full": "Sr4 Re8 H32 C6 N12 O42",
"formula_reduced": "Sr2Re4H16C3(N2O7)3",
"formula_anonymous": "A2B3C4D6E16F21",
"energy": -738.9951773500001,
"energy_per_atom": -7.105722859134616,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -705.80917735,
"band_gap": 3.2433000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0564455,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:25.296000Z",
"spacegroup": 43
},
{
"id": "mp-1214737",
"created_at": "2022-09-04T14:46:13.974670Z",
"structure_string": "Ba4 Eu8 Cu4 O20\n1.0\n0.000000 -5.805143 0.000000\n-12.470988 0.000000 0.000000\n0.000000 0.000000 -7.481900\nBa Eu Cu O\n4 8 4 20\ndirect\n0.750000 0.594943 0.931104 Ba\n0.250000 0.405057 0.068896 Ba\n0.250000 0.905057 0.431104 Ba\n0.750000 0.094943 0.568896 Ba\n0.750000 0.426953 0.390761 Eu\n0.250000 0.573047 0.609239 Eu\n0.250000 0.073047 0.890761 Eu\n0.750000 0.926953 0.109239 Eu\n0.750000 0.713825 0.385985 Eu\n0.250000 0.286175 0.614015 Eu\n0.250000 0.786175 0.885985 Eu\n0.750000 0.213825 0.114015 Eu\n0.750000 0.839041 0.718874 Cu\n0.250000 0.160959 0.281126 Cu\n0.250000 0.660959 0.218874 Cu\n0.750000 0.339041 0.781126 Cu\n0.986761 0.732726 0.649508 O\n0.013239 0.267274 0.350492 O\n0.013239 0.767274 0.149508 O\n0.486761 0.267274 0.350492 O\n0.986761 0.232726 0.850492 O\n0.513239 0.732726 0.649508 O\n0.513239 0.232726 0.850492 O\n0.486761 0.767274 0.149508 O\n0.750000 0.902764 0.421875 O\n0.250000 0.097236 0.578125 O\n0.250000 0.597236 0.921875 O\n0.750000 0.402764 0.078125 O\n0.981761 0.931399 0.826103 O\n0.018239 0.068601 0.173897 O\n0.018239 0.568601 0.326103 O\n0.481761 0.068601 0.173897 O\n0.981761 0.431399 0.673897 O\n0.518239 0.931399 0.826103 O\n0.518239 0.431399 0.673897 O\n0.481761 0.568601 0.326103 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Ba",
"Eu",
"Cu",
"O"
],
"chemical_system": "Ba-Cu-Eu-O",
"density": 7.171157888008587,
"density_atomic": 0.06646252211161201,
"volume": 541.6586499613179,
"volume_molar": 9.06095731649618,
"formula_full": "Ba4 Eu8 Cu4 O20",
"formula_reduced": "BaEu2CuO5",
"formula_anonymous": "ABC2D5",
"energy": -299.98986445,
"energy_per_atom": -8.333051790277779,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -286.24986445,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 51.9990102,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:25.512000Z",
"spacegroup": 62
},
{
"id": "mp-755327",
"created_at": "2022-09-04T14:46:14.241294Z",
"structure_string": "Li1 Cr3 Fe2 O8\n1.0\n5.200988 -2.998724 0.000000\n5.200988 2.998724 0.000000\n3.472019 0.000000 4.897725\nLi Cr Fe O\n1 3 2 8\ndirect\n0.750237 0.750237 0.750237 Li\n0.865835 0.378046 0.378046 Cr\n0.378046 0.865835 0.378046 Cr\n0.378046 0.378046 0.865835 Cr\n0.999951 0.999951 0.999951 Fe\n0.379488 0.379488 0.379488 Fe\n0.614235 0.159837 0.614235 O\n0.614235 0.614235 0.159837 O\n0.159837 0.614235 0.614235 O\n0.612065 0.612065 0.612065 O\n0.133036 0.133036 0.133036 O\n0.603463 0.130768 0.130768 O\n0.130768 0.603463 0.130768 O\n0.130768 0.130768 0.603463 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-Li-O",
"density": 4.376145667908077,
"density_atomic": 0.09163920149552372,
"volume": 152.77304659495374,
"volume_molar": 6.571577078063215,
"formula_full": "Li1 Cr3 Fe2 O8",
"formula_reduced": "LiCr3(FeO4)2",
"formula_anonymous": "AB2C3D8",
"energy": -117.12941361,
"energy_per_atom": -8.366386686428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -101.12441361,
"band_gap": 1.3003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.0001111,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:25.981000Z",
"spacegroup": 160
},
{
"id": "mp-24025",
"created_at": "2022-09-04T14:46:14.419653Z",
"structure_string": "Ni1 H12 N6 O4\n1.0\n2.866402 6.588691 0.000000\n-2.866402 6.588691 0.000000\n0.000000 2.786401 6.185696\nNi H N O\n1 12 6 4\ndirect\n0.000000 0.000000 0.000000 Ni\n0.434200 0.703122 0.280292 H\n0.296878 0.565800 0.719708 H\n0.565800 0.296878 0.719708 H\n0.703122 0.434200 0.280292 H\n0.143428 0.411408 0.190437 H\n0.588592 0.856572 0.809563 H\n0.856572 0.588592 0.809563 H\n0.411408 0.143428 0.190437 H\n0.056062 0.697501 0.401496 H\n0.302499 0.943938 0.598504 H\n0.943938 0.302499 0.598504 H\n0.697501 0.056062 0.401496 H\n0.155224 0.930874 0.679594 N\n0.864787 0.864787 0.057589 N\n0.135213 0.135213 0.942411 N\n0.844776 0.069126 0.320406 N\n0.069126 0.844776 0.320406 N\n0.930874 0.155224 0.679594 N\n0.271990 0.271990 0.283739 O\n0.614579 0.614579 0.281358 O\n0.385421 0.385421 0.718642 O\n0.728010 0.728010 0.716261 O\n",
"nsites": 23,
"nelements": 4,
"elements": [
"Ni",
"H",
"N",
"O"
],
"chemical_system": "H-N-Ni-O",
"density": 1.5552283534345643,
"density_atomic": 0.09844032286035023,
"volume": 233.64409351469055,
"volume_molar": 6.117554864730738,
"formula_full": "Ni1 H12 N6 O4",
"formula_reduced": "NiH12(N3O2)2",
"formula_anonymous": "AB4C6D12",
"energy": -119.28546263,
"energy_per_atom": -5.186324462173913,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -111.83046263,
"band_gap": 0.6323,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9995977,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:25.477000Z",
"spacegroup": 12
},
{
"id": "mp-1193242",
"created_at": "2022-09-04T14:46:14.424895Z",
"structure_string": "Cs8 Co4 Cl16\n1.0\n7.468564 0.000000 0.000000\n0.000000 9.935714 0.000000\n0.000000 0.000000 13.182057\nCs Co Cl\n8 4 16\ndirect\n0.250000 0.859036 0.598269 Cs\n0.250000 0.359036 0.901731 Cs\n0.750000 0.140964 0.401731 Cs\n0.750000 0.640964 0.098269 Cs\n0.250000 0.520671 0.324855 Cs\n0.250000 0.020671 0.175145 Cs\n0.750000 0.479329 0.675145 Cs\n0.750000 0.979329 0.824855 Cs\n0.250000 0.266535 0.578103 Co\n0.250000 0.766535 0.921897 Co\n0.750000 0.733465 0.421897 Co\n0.750000 0.233465 0.078103 Co\n0.250000 0.491893 0.596868 Cl\n0.250000 0.991893 0.903132 Cl\n0.750000 0.508107 0.403132 Cl\n0.750000 0.008107 0.096868 Cl\n0.250000 0.191255 0.416776 Cl\n0.250000 0.691255 0.083224 Cl\n0.750000 0.808745 0.583224 Cl\n0.750000 0.308745 0.916776 Cl\n0.493453 0.178177 0.651599 Cl\n0.006547 0.678177 0.848401 Cl\n0.993453 0.821823 0.348401 Cl\n0.506547 0.321823 0.151599 Cl\n0.506547 0.821823 0.348401 Cl\n0.993453 0.321823 0.151599 Cl\n0.006547 0.178177 0.651599 Cl\n0.493453 0.678177 0.848401 Cl\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Cs",
"Co",
"Cl"
],
"chemical_system": "Cl-Co-Cs",
"density": 3.168061368372294,
"density_atomic": 0.028624549302053843,
"volume": 978.1813402382887,
"volume_molar": 21.038377570430097,
"formula_full": "Cs8 Co4 Cl16",
"formula_reduced": "Cs2CoCl4",
"formula_anonymous": "AB2C4",
"energy": -115.62121779,
"energy_per_atom": -4.129329206785714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -105.79721779,
"band_gap": 0.7496999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 11.8880871,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:27.648000Z",
"spacegroup": 62
}
]
}