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&page=95",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy&page=93",
"results": [
{
"id": "mp-1178729",
"created_at": "2022-09-04T14:46:30.086043Z",
"structure_string": "Y1 Cd1 Cu3 Se4\n1.0\n6.058780 0.000000 0.000000\n0.000000 6.058780 0.000000\n0.000000 0.000000 6.058780\nY Cd Cu Se\n1 1 3 4\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Cd\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.250255 0.250255 0.250255 Se\n0.749745 0.749745 0.250255 Se\n0.250255 0.749745 0.749745 Se\n0.749745 0.250255 0.749745 Se\n",
"nsites": 9,
"nelements": 4,
"elements": [
"Y",
"Cd",
"Cu",
"Se"
],
"chemical_system": "Cd-Cu-Se-Y",
"density": 5.284464033149611,
"density_atomic": 0.04046569091849665,
"volume": 222.4106346812961,
"volume_molar": 14.882090539685588,
"formula_full": "Y1 Cd1 Cu3 Se4",
"formula_reduced": "YCdCu3Se4",
"formula_anonymous": "ABC3D4",
"energy": -40.3505206,
"energy_per_atom": -4.483391177777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.4625206,
"band_gap": 1.2091000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3.4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:36.117000Z",
"spacegroup": 215
},
{
"id": "mp-757199",
"created_at": "2022-09-04T14:46:30.116900Z",
"structure_string": "Li4 Mn1 Nb2 W1 O12\n1.0\n5.463489 -0.003262 -0.009584\n6.066718 9.099879 -0.012372\n6.060999 6.173193 4.242531\nLi Mn Nb W O\n4 1 2 1 12\ndirect\n0.254490 0.997876 0.312021 Li\n0.323842 0.498623 0.270518 Li\n0.773518 0.006302 0.732219 Li\n0.767588 0.496229 0.812733 Li\n0.001683 0.500060 0.998518 Mn\n0.487993 0.004471 0.505995 Nb\n0.524988 0.498331 0.502156 Nb\n0.003394 0.003070 0.004770 W\n0.352223 0.299845 0.135928 O\n0.225315 0.124053 0.633708 O\n0.114030 0.312691 0.743992 O\n0.857131 0.205653 0.231082 O\n0.368725 0.818696 0.112664 O\n0.729907 0.390443 0.355120 O\n0.242876 0.613846 0.631504 O\n0.623979 0.171824 0.885225 O\n0.136583 0.803947 0.739922 O\n0.887406 0.691012 0.238588 O\n0.752218 0.872627 0.367026 O\n0.643312 0.690401 0.857517 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Nb",
"W",
"O"
],
"chemical_system": "Li-Mn-Nb-O-W",
"density": 5.056603698612905,
"density_atomic": 0.09451910433067238,
"volume": 211.59743463110453,
"volume_molar": 6.371347679017052,
"formula_full": "Li4 Mn1 Nb2 W1 O12",
"formula_reduced": "Li4MnNb2WO12",
"formula_anonymous": "ABC2D4E12",
"energy": -159.40146887,
"energy_per_atom": -7.9700734435000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -145.05146887,
"band_gap": 0.9842,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0000316,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:30.957000Z",
"spacegroup": 1
},
{
"id": "mp-1182065",
"created_at": "2022-09-04T14:46:30.148564Z",
"structure_string": "Cd2 H16 N4 O20\n1.0\n2.929756 12.871871 -0.002032\n-0.001674 12.871387 5.525971\n2.935334 -0.002082 5.530068\nCd H N O\n2 16 4 20\ndirect\n0.256993 0.242381 0.246828 Cd\n0.005736 0.995160 0.998120 Cd\n0.491360 0.623744 0.991433 H\n0.886550 0.998609 0.621562 H\n0.248972 0.366825 0.753669 H\n0.631397 0.753609 0.359391 H\n0.495129 0.499997 0.059671 H\n0.946245 0.059024 0.500573 H\n0.194513 0.301480 0.753759 H\n0.752682 0.752447 0.301347 H\n0.150027 0.179059 0.637069 H\n0.032344 0.637552 0.178247 H\n0.614137 0.215410 0.104544 H\n0.072761 0.098558 0.222199 H\n0.435217 0.962045 0.771723 H\n0.830288 0.769658 0.964694 H\n0.480069 0.417411 0.819362 H\n0.287112 0.814633 0.422970 H\n0.828646 0.490574 0.016369 N\n0.666783 0.013052 0.494716 N\n0.235148 0.584312 0.423496 N\n0.758919 0.421327 0.587324 N\n0.782443 0.620760 0.005243 O\n0.593506 0.002074 0.624138 O\n0.245565 0.658654 0.466111 O\n0.627720 0.468882 0.659683 O\n0.067987 0.240097 0.150137 O\n0.547931 0.142482 0.244870 O\n0.106619 0.700953 0.185646 O\n0.008972 0.181608 0.708553 O\n0.644438 0.606696 0.896799 O\n0.850994 0.897611 0.611129 O\n0.351379 0.399936 0.611495 O\n0.643963 0.605048 0.401073 O\n0.434455 0.612142 0.079183 O\n0.877201 0.077501 0.615159 O\n0.172550 0.373156 0.817203 O\n0.639010 0.815245 0.371342 O\n0.247775 0.154567 0.639357 O\n0.958869 0.637333 0.156587 O\n0.611655 0.291100 0.006519 O\n0.094766 0.002904 0.295569 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Cd",
"H",
"N",
"O"
],
"chemical_system": "Cd-H-N-O",
"density": 2.453535165687878,
"density_atomic": 0.1005848954720773,
"volume": 417.55772378029997,
"volume_molar": 5.987122352452777,
"formula_full": "Cd2 H16 N4 O20",
"formula_reduced": "CdH8(NO5)2",
"formula_anonymous": "AB2C8D10",
"energy": -236.74250463,
"energy_per_atom": -5.636726300714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -223.00250463,
"band_gap": 3.5725,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003429,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:30.829000Z",
"spacegroup": 43
},
{
"id": "mp-1041064",
"created_at": "2022-09-04T14:46:29.878924Z",
"structure_string": "Mg6 Mo12 O24\n1.0\n3.166173 5.561255 0.000000\n-3.166173 5.561255 0.000000\n0.000000 0.283529 15.463276\nMg Mo O\n6 12 24\ndirect\n0.334709 0.334709 0.045617 Mg\n0.000013 0.000013 0.374703 Mg\n0.999969 0.999969 0.004174 Mg\n0.663644 0.663644 0.708051 Mg\n0.333933 0.333933 0.289521 Mg\n0.998798 0.998798 0.624727 Mg\n0.838073 0.838073 0.165892 Mo\n0.333680 0.835706 0.164428 Mo\n0.499159 0.499159 0.499661 Mo\n0.835706 0.333680 0.164428 Mo\n0.666662 0.666662 0.331693 Mo\n0.999417 0.499079 0.499603 Mo\n0.163009 0.163009 0.834831 Mo\n0.499079 0.999417 0.499603 Mo\n0.162960 0.663351 0.834321 Mo\n0.330835 0.330835 0.667106 Mo\n0.663351 0.162960 0.834321 Mo\n0.667917 0.667917 0.955897 Mo\n0.688896 0.161973 0.085052 O\n0.001191 0.001191 0.242200 O\n0.161973 0.688896 0.085052 O\n0.156474 0.156474 0.081225 O\n0.511346 0.511346 0.247539 O\n0.351101 0.826996 0.419349 O\n0.508355 0.981774 0.245936 O\n0.677328 0.677328 0.091158 O\n0.826996 0.351101 0.419349 O\n0.663401 0.663401 0.576306 O\n0.981774 0.508355 0.245936 O\n0.823205 0.823205 0.417351 O\n0.175371 0.175371 0.582712 O\n0.015095 0.489293 0.753954 O\n0.172274 0.646354 0.580931 O\n0.335095 0.335095 0.423245 O\n0.327839 0.327839 0.910707 O\n0.489293 0.015095 0.753954 O\n0.646354 0.172274 0.580931 O\n0.486665 0.486665 0.752087 O\n0.851770 0.851770 0.921977 O\n0.999527 0.999527 0.757986 O\n0.830470 0.310950 0.911602 O\n0.310950 0.830470 0.911602 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Mg",
"Mo",
"O"
],
"chemical_system": "Mg-Mo-O",
"density": 5.126282732889967,
"density_atomic": 0.07712769223564384,
"volume": 544.5514935372343,
"volume_molar": 7.8080136789272725,
"formula_full": "Mg6 Mo12 O24",
"formula_reduced": "Mg(MoO2)2",
"formula_anonymous": "AB2C4",
"energy": -347.57355264999995,
"energy_per_atom": -8.275560777380951,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -292.66155265,
"band_gap": 1.5321999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 36.0002215,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:36.360000Z",
"spacegroup": 8
},
{
"id": "mp-771324",
"created_at": "2022-09-04T14:46:29.883840Z",
"structure_string": "Na6 Ca2 P2 C2 O14\n1.0\n6.886549 0.000000 0.000000\n0.000000 5.332896 0.000000\n0.000000 0.064342 9.195909\nNa Ca P C O\n6 2 2 2 14\ndirect\n0.482481 0.987617 0.015795 Na\n0.198728 0.504015 0.170463 Na\n0.473641 0.532246 0.480665 Na\n0.973641 0.467754 0.519335 Na\n0.698728 0.495985 0.829537 Na\n0.982481 0.012383 0.984205 Na\n0.762248 0.975041 0.309059 Ca\n0.262248 0.024959 0.690941 Ca\n0.235372 0.996921 0.336745 P\n0.735372 0.003079 0.663255 P\n0.746165 0.485561 0.147289 C\n0.246165 0.514439 0.852711 C\n0.725980 0.287494 0.066890 O\n0.767780 0.706080 0.086526 O\n0.085025 0.083321 0.220087 O\n0.433782 0.938838 0.263458 O\n0.746392 0.465689 0.288403 O\n0.162713 0.754103 0.411865 O\n0.254292 0.206213 0.452641 O\n0.754292 0.793787 0.547359 O\n0.662713 0.245897 0.588135 O\n0.246392 0.534311 0.711597 O\n0.933782 0.061162 0.736542 O\n0.585025 0.916679 0.779913 O\n0.267780 0.293920 0.913474 O\n0.225980 0.712506 0.933110 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
"Na",
"Ca",
"P",
"C",
"O"
],
"chemical_system": "C-Ca-Na-O-P",
"density": 2.596384155987884,
"density_atomic": 0.07698638490689788,
"volume": 337.7220534701381,
"volume_molar": 7.822345168282379,
"formula_full": "Na6 Ca2 P2 C2 O14",
"formula_reduced": "Na3CaPCO7",
"formula_anonymous": "ABCD3E7",
"energy": -177.48088407999998,
"energy_per_atom": -6.826187849230768,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -167.86288408,
"band_gap": 3.995800000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.82e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:42.854000Z",
"spacegroup": 4
},
{
"id": "mp-18165",
"created_at": "2022-09-04T14:46:29.885634Z",
"structure_string": "Na12 Ga4 S12\n1.0\n7.003588 0.000000 0.000000\n0.000000 7.245428 0.000000\n0.000000 7.142318 12.803275\nNa Ga S\n12 4 12\ndirect\n0.036736 0.932706 0.292569 Na\n0.536736 0.067294 0.207431 Na\n0.963264 0.067294 0.707431 Na\n0.463264 0.932706 0.792569 Na\n0.997911 0.730836 0.110538 Na\n0.497911 0.269164 0.389462 Na\n0.002089 0.269164 0.889462 Na\n0.502089 0.730836 0.610538 Na\n0.998749 0.308374 0.396102 Na\n0.498749 0.691626 0.103898 Na\n0.001251 0.691626 0.603898 Na\n0.501251 0.308374 0.896102 Na\n0.857336 0.666980 0.917787 Ga\n0.142664 0.333020 0.082213 Ga\n0.642664 0.666980 0.417787 Ga\n0.357336 0.333020 0.582213 Ga\n0.242493 0.052683 0.571717 S\n0.257507 0.052683 0.071717 S\n0.742493 0.947317 0.928283 S\n0.757507 0.947317 0.428283 S\n0.806591 0.351657 0.070700 S\n0.306591 0.648343 0.429300 S\n0.193409 0.648343 0.929300 S\n0.693409 0.351657 0.570700 S\n0.244629 0.343679 0.226071 S\n0.744629 0.656321 0.273929 S\n0.755371 0.656321 0.773929 S\n0.255371 0.343679 0.726071 S\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Na",
"Ga",
"S"
],
"chemical_system": "Ga-Na-S",
"density": 2.4013912855854174,
"density_atomic": 0.04309752423718372,
"volume": 649.68929180025,
"volume_molar": 13.973287019592211,
"formula_full": "Na12 Ga4 S12",
"formula_reduced": "Na3GaS3",
"formula_anonymous": "AB3C3",
"energy": -112.55722471,
"energy_per_atom": -4.0199008825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -106.52122471,
"band_gap": 2.7699000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000574,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:40.276000Z",
"spacegroup": 14
},
{
"id": "mp-5487",
"created_at": "2022-09-04T14:46:29.910300Z",
"structure_string": "Sr12 Si4 O20\n1.0\n7.127171 0.000000 0.000000\n0.000000 7.127171 0.000000\n0.000000 0.000000 10.838143\nSr Si O\n12 4 20\ndirect\n0.500000 0.000000 0.486584 Sr\n0.000000 0.500000 0.013416 Sr\n0.000000 0.500000 0.513416 Sr\n0.500000 0.000000 0.986584 Sr\n0.197329 0.197329 0.250000 Sr\n0.302671 0.697329 0.250000 Sr\n0.697329 0.302671 0.250000 Sr\n0.802671 0.802671 0.250000 Sr\n0.302671 0.302671 0.750000 Sr\n0.197329 0.802671 0.750000 Sr\n0.802671 0.197329 0.750000 Sr\n0.697329 0.697329 0.750000 Sr\n0.500000 0.500000 0.500000 Si\n0.000000 0.000000 0.500000 Si\n0.000000 0.000000 0.000000 Si\n0.500000 0.500000 0.000000 Si\n0.500000 0.000000 0.712696 O\n0.000000 0.500000 0.787304 O\n0.000000 0.500000 0.287304 O\n0.500000 0.000000 0.212696 O\n0.919291 0.166274 0.092257 O\n0.080709 0.833726 0.092257 O\n0.166274 0.919291 0.407743 O\n0.666274 0.580709 0.092257 O\n0.333726 0.419291 0.092257 O\n0.580709 0.666274 0.407743 O\n0.419291 0.333726 0.407743 O\n0.833726 0.080709 0.407743 O\n0.580709 0.333726 0.907743 O\n0.419291 0.666274 0.907743 O\n0.333726 0.580709 0.592257 O\n0.833726 0.919291 0.907743 O\n0.666274 0.419291 0.592257 O\n0.080709 0.166274 0.592257 O\n0.919291 0.833726 0.592257 O\n0.166274 0.080709 0.907743 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Sr",
"Si",
"O"
],
"chemical_system": "O-Si-Sr",
"density": 4.475344264550135,
"density_atomic": 0.06539029043019876,
"volume": 550.5404512376101,
"volume_molar": 9.20953358729668,
"formula_full": "Sr12 Si4 O20",
"formula_reduced": "Sr3SiO5",
"formula_anonymous": "AB3C5",
"energy": -261.18915122,
"energy_per_atom": -7.255254200555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -247.44915122,
"band_gap": 3.7632,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001079,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:34.525000Z",
"spacegroup": 130
},
{
"id": "mp-11365",
"created_at": "2022-09-04T14:46:29.947642Z",
"structure_string": "Ti3 Cu1\n1.0\n3.968062 0.000000 0.000000\n0.000000 3.968062 0.000000\n0.000000 0.000000 3.968062\nTi Cu\n3 1\ndirect\n0.500000 0.500000 0.000000 Ti\n0.000000 0.500000 0.500000 Ti\n0.500000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Cu\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ti",
"Cu"
],
"chemical_system": "Cu-Ti",
"density": 5.50544461084138,
"density_atomic": 0.06402132283707267,
"volume": 62.47918385222322,
"volume_molar": 9.406460993200183,
"formula_full": "Ti3 Cu1",
"formula_reduced": "Ti3Cu",
"formula_anonymous": "AB3",
"energy": -27.70249689,
"energy_per_atom": -6.9256242225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.70249689,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.8584379,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:36.226000Z",
"spacegroup": 221
},
{
"id": "mp-776010",
"created_at": "2022-09-04T14:46:29.994195Z",
"structure_string": "Cr2 Fe3 Cu1 P6 O24\n1.0\n7.196290 -4.310539 0.000000\n7.196290 4.310539 0.000000\n4.614300 0.000000 7.005396\nCr Fe Cu P O\n2 3 1 6 24\ndirect\n0.000827 0.000827 0.000827 Cr\n0.500530 0.500530 0.500530 Cr\n0.854848 0.854848 0.854848 Fe\n0.646547 0.646547 0.646547 Fe\n0.354247 0.354247 0.354247 Fe\n0.145887 0.145887 0.145887 Cu\n0.546671 0.951558 0.250057 P\n0.250057 0.546671 0.951558 P\n0.951558 0.250057 0.546671 P\n0.049458 0.751317 0.451724 P\n0.751317 0.451724 0.049458 P\n0.451724 0.049458 0.751317 P\n0.495231 0.894840 0.676041 O\n0.894840 0.676041 0.495231 O\n0.750616 0.939694 0.094990 O\n0.676041 0.495231 0.894840 O\n0.392765 0.982980 0.180648 O\n0.566942 0.746665 0.404544 O\n0.094990 0.750616 0.939694 O\n0.404544 0.566942 0.746665 O\n0.006237 0.825601 0.606202 O\n0.746665 0.404544 0.566942 O\n0.059376 0.905450 0.249001 O\n0.825601 0.606202 0.006237 O\n0.180648 0.392765 0.982980 O\n0.939694 0.094990 0.750616 O\n0.252738 0.596140 0.436540 O\n0.982980 0.180648 0.392765 O\n0.596140 0.436540 0.252738 O\n0.905450 0.249001 0.059376 O\n0.436540 0.252738 0.596140 O\n0.606202 0.006237 0.825601 O\n0.325250 0.501729 0.106107 O\n0.249001 0.059376 0.905450 O\n0.106107 0.325250 0.501729 O\n0.501729 0.106107 0.325250 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Cr",
"Fe",
"Cu",
"P",
"O"
],
"chemical_system": "Cr-Cu-Fe-O-P",
"density": 3.4573824504975663,
"density_atomic": 0.08283227315836486,
"volume": 434.61320844319386,
"volume_molar": 7.270283103889262,
"formula_full": "Cr2 Fe3 Cu1 P6 O24",
"formula_reduced": "Cr2Fe3Cu(PO4)6",
"formula_anonymous": "AB2C3D6E24",
"energy": -282.51834776,
"energy_per_atom": -7.847731882222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -255.26434776,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.001814,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:31.515000Z",
"spacegroup": 146
},
{
"id": "mp-1225157",
"created_at": "2022-09-04T14:46:30.315775Z",
"structure_string": "Eu1 Cu3 Pd2\n1.0\n0.000000 0.000000 -4.303163\n-2.603136 -4.508763 0.000000\n-2.605012 4.509846 0.000000\nEu Cu Pd\n1 3 2\ndirect\n0.000000 0.999984 0.000000 Eu\n0.500000 0.499990 0.000000 Cu\n0.500000 0.499991 0.499999 Cu\n0.500000 0.999992 0.500001 Cu\n0.000000 0.333278 0.666613 Pd\n0.000000 0.666665 0.333387 Pd\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Eu",
"Cu",
"Pd"
],
"chemical_system": "Cu-Eu-Pd",
"density": 9.126560880519065,
"density_atomic": 0.059370484366888555,
"volume": 101.06031749584737,
"volume_molar": 10.143324286838059,
"formula_full": "Eu1 Cu3 Pd2",
"formula_reduced": "EuCu3Pd2",
"formula_anonymous": "AB2C3",
"energy": -35.08691908,
"energy_per_atom": -5.847819846666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.08691908,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.7889628,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:41.939000Z",
"spacegroup": 191
},
{
"id": "mp-1201159",
"created_at": "2022-09-04T14:46:29.892829Z",
"structure_string": "Na4 Mn2 H8 Se4 O20\n1.0\n-0.001528 0.000000 5.790689\n5.798978 0.000000 -1.642554\n0.000000 13.704505 0.000000\nNa Mn H Se O\n4 2 8 4 20\ndirect\n0.737831 0.573433 0.376946 Na\n0.762169 0.426567 0.876946 Na\n0.262169 0.426567 0.623054 Na\n0.237831 0.573433 0.123054 Na\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.496031 0.905762 0.301266 H\n0.003969 0.094238 0.801266 H\n0.503969 0.094238 0.698734 H\n0.996031 0.905762 0.198734 H\n0.310100 0.694998 0.350888 H\n0.189900 0.305002 0.850888 H\n0.689900 0.305002 0.649112 H\n0.810100 0.694998 0.149112 H\n0.066564 0.224205 0.381530 Se\n0.433436 0.775795 0.881530 Se\n0.933436 0.775795 0.618470 Se\n0.566564 0.224205 0.118470 Se\n0.004338 0.972914 0.323217 O\n0.495662 0.027086 0.823217 O\n0.995662 0.027086 0.676783 O\n0.504338 0.972914 0.176783 O\n0.322917 0.267184 0.446895 O\n0.177083 0.732816 0.946895 O\n0.677083 0.732816 0.553105 O\n0.822917 0.267184 0.053105 O\n0.842074 0.234322 0.458892 O\n0.657926 0.765678 0.958892 O\n0.157926 0.765678 0.541108 O\n0.342074 0.234322 0.041108 O\n0.091306 0.449070 0.306591 O\n0.408694 0.550930 0.806591 O\n0.908694 0.550930 0.693409 O\n0.591306 0.449070 0.193409 O\n0.466334 0.812726 0.362179 O\n0.033666 0.187274 0.862179 O\n0.533666 0.187274 0.637821 O\n0.966334 0.812726 0.137821 O\n",
"nsites": 38,
"nelements": 5,
"elements": [
"Na",
"Mn",
"H",
"Se",
"O"
],
"chemical_system": "H-Mn-Na-O-Se",
"density": 3.051873567680856,
"density_atomic": 0.08257926286551726,
"volume": 460.1639525637824,
"volume_molar": 7.292558144781739,
"formula_full": "Na4 Mn2 H8 Se4 O20",
"formula_reduced": "Na2MnH4(SeO5)2",
"formula_anonymous": "AB2C2D4E10",
"energy": -222.23391766,
"energy_per_atom": -5.848260991052632,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -205.15791766,
"band_gap": 2.38,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0013451,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:36.551000Z",
"spacegroup": 14
},
{
"id": "mp-1226622",
"created_at": "2022-09-04T14:46:26.519223Z",
"structure_string": "Ce2 Ga2 Ag2\n1.0\n2.337249 5.259917 0.000000\n-2.337249 5.259917 0.000000\n0.000000 4.883091 5.455472\nCe Ga Ag\n2 2 2\ndirect\n0.531948 0.531948 0.709477 Ce\n0.468052 0.468052 0.290523 Ce\n0.841250 0.841250 0.111634 Ga\n0.158750 0.158750 0.888366 Ga\n0.172302 0.172302 0.276117 Ag\n0.827698 0.827698 0.723883 Ag\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ce",
"Ga",
"Ag"
],
"chemical_system": "Ag-Ce-Ga",
"density": 7.866108810409565,
"density_atomic": 0.044730633589165965,
"volume": 134.13626230085944,
"volume_molar": 13.463124209934286,
"formula_full": "Ce2 Ga2 Ag2",
"formula_reduced": "CeGaAg",
"formula_anonymous": "ABC",
"energy": -25.87620792,
"energy_per_atom": -4.3127013199999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.87620792,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.3314632,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:38.056000Z",
"spacegroup": 12
}
]
}