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=created_at&page=10234",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=created_at&page=10232",
"results": [
{
"id": "mp-778758",
"created_at": "2022-09-04T14:47:00.187060Z",
"structure_string": "Li4 Ti3 Fe2 Cu3 O16\n1.0\n5.885234 -0.000278 -0.052992\n-2.942919 5.099315 0.000968\n-0.082896 -0.046379 9.624413\nLi Ti Fe Cu O\n4 3 2 3 16\ndirect\n0.332532 0.666581 0.896938 Li\n0.978446 0.989139 0.990571 Li\n0.998279 0.999195 0.496307 Li\n0.677162 0.338545 0.398521 Li\n0.177507 0.835855 0.217115 Ti\n0.177822 0.341669 0.217053 Ti\n0.350475 0.175422 0.721432 Ti\n0.336887 0.668393 0.494675 Fe\n0.671060 0.335660 0.991793 Fe\n0.659604 0.829815 0.210245 Cu\n0.834091 0.661413 0.709864 Cu\n0.834185 0.172738 0.709961 Cu\n0.176970 0.844245 0.597536 O\n0.035688 0.517882 0.332817 O\n0.317132 0.658601 0.102505 O\n0.998770 0.999461 0.307945 O\n0.994347 0.996697 0.801370 O\n0.176325 0.332308 0.597760 O\n0.475095 0.964902 0.343330 O\n0.475026 0.509941 0.343244 O\n0.327325 0.163563 0.104232 O\n0.678449 0.838916 0.599165 O\n0.503983 0.472541 0.844503 O\n0.505531 0.032191 0.844269 O\n0.667411 0.333886 0.605080 O\n0.840249 0.672145 0.097330 O\n0.959378 0.480384 0.835047 O\n0.840273 0.168211 0.097232 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Ti",
"Fe",
"Cu",
"O"
],
"chemical_system": "Cu-Fe-Li-O-Ti",
"density": 4.195558099632944,
"density_atomic": 0.09695365971617508,
"volume": 288.7977625802678,
"volume_molar": 6.211359919397975,
"formula_full": "Li4 Ti3 Fe2 Cu3 O16",
"formula_reduced": "Li4Ti3Fe2Cu3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -199.09996352,
"energy_per_atom": -7.110712982857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -183.59596352,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.334000Z",
"spacegroup": 8
},
{
"id": "mp-1663809",
"created_at": "2022-09-04T14:47:00.188551Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n-0.000255 4.995827 0.000119\n-0.203378 0.000201 8.502229\n7.825611 -0.000498 -1.401089\nLi Mn P O\n4 4 4 16\ndirect\n0.030930 0.543416 0.137053 Li\n0.530857 0.456581 0.862913 Li\n0.963170 0.957259 0.657192 Li\n0.463457 0.042687 0.342715 Li\n0.981355 0.177720 0.030657 Mn\n0.481192 0.822355 0.969435 Mn\n0.398487 0.724632 0.487747 Mn\n0.898799 0.275309 0.512406 Mn\n0.542198 0.379536 0.229480 P\n0.042008 0.620502 0.770509 P\n0.992906 0.902244 0.259952 P\n0.492801 0.097713 0.740050 P\n0.150446 0.964083 0.114604 O\n0.650306 0.035994 0.885511 O\n0.095626 0.474536 0.625784 O\n0.595644 0.525547 0.374162 O\n0.209673 0.603927 0.932224 O\n0.709873 0.396091 0.067781 O\n0.695693 0.872790 0.209936 O\n0.195545 0.127152 0.789971 O\n0.535182 0.965725 0.574362 O\n0.035138 0.034178 0.425694 O\n0.741002 0.644634 0.814838 O\n0.241235 0.355368 0.185024 O\n0.155574 0.772843 0.710553 O\n0.655807 0.227223 0.289513 O\n0.619844 0.254055 0.705156 O\n0.120022 0.745899 0.294777 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.1477501033280624,
"density_atomic": 0.08459867078488291,
"volume": 330.9744673317417,
"volume_molar": 7.118481536563466,
"formula_full": "Li4 Mn4 P4 O16",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
"energy": -217.91747142000003,
"energy_per_atom": -7.782766836428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -200.25347142,
"band_gap": 3.7109,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0001012,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.061000Z",
"spacegroup": 4
},
{
"id": "mp-1176176",
"created_at": "2022-09-04T14:47:00.188646Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n3.022720 0.000000 0.000000\n1.260130 9.686247 0.000000\n0.281255 0.435899 9.976471\nLi Mn Co O\n9 2 5 16\ndirect\n0.867129 0.256791 0.811380 Li\n0.131829 0.746388 0.686076 Li\n0.378992 0.251888 0.563408 Li\n0.628263 0.751638 0.441241 Li\n0.874075 0.248399 0.308415 Li\n0.118788 0.747889 0.186569 Li\n0.360415 0.254847 0.065439 Li\n0.637763 0.741738 0.937107 Li\n0.250711 0.499612 0.875003 Li\n0.998691 0.000069 0.999649 Mn\n0.250613 0.500009 0.375016 Mn\n0.494173 0.999509 0.748635 Co\n0.765957 0.499360 0.635611 Co\n0.000423 0.001362 0.500307 Co\n0.506178 0.999158 0.251646 Co\n0.734380 0.501052 0.114306 Co\n0.398955 0.118312 0.901174 O\n0.695240 0.614961 0.763738 O\n0.946468 0.114610 0.653033 O\n0.168232 0.614832 0.528309 O\n0.456475 0.116086 0.403245 O\n0.664771 0.610893 0.272646 O\n0.960924 0.113135 0.155887 O\n0.155041 0.613935 0.038334 O\n0.349919 0.385858 0.711179 O\n0.542446 0.886123 0.595695 O\n0.836600 0.389235 0.477501 O\n0.055356 0.884354 0.348053 O\n0.331803 0.385236 0.222137 O\n0.595054 0.883763 0.097777 O\n0.803702 0.384586 0.986856 O\n0.040636 0.884371 0.844628 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.11015188891067,
"density_atomic": 0.10955181443701742,
"volume": 292.09922413833834,
"volume_molar": 5.4970707613995735,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -207.46282057,
"energy_per_atom": -6.4832131428125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -184.94482057,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9998749,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.924000Z",
"spacegroup": 1
},
{
"id": "mp-1193249",
"created_at": "2022-09-04T14:47:00.189223Z",
"structure_string": "Na5 Cu3 P4 O16\n1.0\n5.153277 0.004998 0.017932\n-2.358154 7.267881 -3.727957\n0.046320 -0.006040 9.192740\nNa Cu P O\n5 3 4 16\ndirect\n0.500000 0.000000 0.500000 Na\n0.787746 0.536384 0.755672 Na\n0.212254 0.463616 0.244328 Na\n0.164458 0.352536 0.864412 Na\n0.835542 0.647464 0.135588 Na\n0.000000 0.000000 0.000000 Cu\n0.348055 0.750349 0.707267 Cu\n0.651945 0.249651 0.292733 Cu\n0.570724 0.183417 0.931184 P\n0.429276 0.816583 0.068816 P\n0.777805 0.694189 0.476568 P\n0.222195 0.305811 0.523432 P\n0.762765 0.174294 0.061623 O\n0.237235 0.825706 0.938377 O\n0.527586 0.010100 0.765959 O\n0.472414 0.989900 0.234041 O\n0.297562 0.200984 0.002775 O\n0.702438 0.799016 0.997225 O\n0.702969 0.355815 0.909050 O\n0.297031 0.644185 0.090950 O\n0.471715 0.694934 0.495850 O\n0.528285 0.305066 0.504150 O\n0.761458 0.500473 0.324883 O\n0.238542 0.499527 0.675117 O\n0.917675 0.727175 0.636884 O\n0.082325 0.272825 0.363116 O\n0.912934 0.825708 0.407111 O\n0.087066 0.174292 0.592889 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Na",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-Na-O-P",
"density": 3.3061367434320474,
"density_atomic": 0.08132795275435359,
"volume": 344.2850711436496,
"volume_molar": 7.404761285691686,
"formula_full": "Na5 Cu3 P4 O16",
"formula_reduced": "Na5Cu3(PO4)4",
"formula_anonymous": "A3B4C5D16",
"energy": -181.75239254,
"energy_per_atom": -6.491156876428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -170.76039254,
"band_gap": 0.0026000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:44.353000Z",
"spacegroup": 2
},
{
"id": "mp-1190612",
"created_at": "2022-09-04T14:47:00.190469Z",
"structure_string": "U4 Mn4 B16\n1.0\n3.432765 0.000000 0.000000\n0.000000 5.849136 0.000000\n0.000000 0.000000 11.356088\nU Mn B\n4 4 16\ndirect\n0.000000 0.626235 0.349662 U\n0.000000 0.373765 0.650338 U\n0.000000 0.126235 0.150338 U\n0.000000 0.873765 0.849662 U\n0.000000 0.635038 0.090894 Mn\n0.000000 0.364962 0.909106 Mn\n0.000000 0.135038 0.409106 Mn\n0.000000 0.864962 0.590894 Mn\n0.500000 0.783121 0.187170 B\n0.500000 0.216879 0.812830 B\n0.500000 0.283121 0.312830 B\n0.500000 0.716879 0.687170 B\n0.500000 0.864119 0.033528 B\n0.500000 0.135881 0.966472 B\n0.500000 0.364119 0.466472 B\n0.500000 0.635881 0.533528 B\n0.500000 0.885850 0.454218 B\n0.500000 0.114150 0.545782 B\n0.500000 0.385850 0.045782 B\n0.500000 0.614150 0.954218 B\n0.500000 0.973260 0.308660 B\n0.500000 0.026740 0.691340 B\n0.500000 0.473260 0.191340 B\n0.500000 0.526740 0.808660 B\n",
"nsites": 24,
"nelements": 3,
"elements": [
"U",
"Mn",
"B"
],
"chemical_system": "B-Mn-U",
"density": 9.793916721197645,
"density_atomic": 0.10525596069375952,
"volume": 228.01559020327224,
"volume_molar": 5.721424915327427,
"formula_full": "U4 Mn4 B16",
"formula_reduced": "UMnB4",
"formula_anonymous": "ABC4",
"energy": -202.80442437,
"energy_per_atom": -8.45018434875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -202.80442437,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9626097,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:49.343000Z",
"spacegroup": 55
},
{
"id": "mp-1217995",
"created_at": "2022-09-04T14:47:00.196221Z",
"structure_string": "Ta4 Al4 Zn4\n1.0\n2.539265 -4.339065 0.000000\n2.539265 4.339065 0.000000\n0.000000 0.000000 8.341001\nTa Al Zn\n4 4 4\ndirect\n0.665398 0.334602 0.316224 Ta\n0.336366 0.663634 0.191011 Ta\n0.336366 0.663634 0.808989 Ta\n0.665398 0.334602 0.683776 Ta\n0.002106 0.997894 0.242809 Al\n0.002106 0.997894 0.757191 Al\n0.654409 0.830949 0.500000 Al\n0.169051 0.345591 0.500000 Al\n0.167884 0.832116 0.500000 Zn\n0.346374 0.172804 0.000000 Zn\n0.827196 0.653626 0.000000 Zn\n0.827389 0.172611 0.000000 Zn\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ta",
"Al",
"Zn"
],
"chemical_system": "Al-Ta-Zn",
"density": 9.877736001345024,
"density_atomic": 0.06528732797473212,
"volume": 183.8028967067592,
"volume_molar": 9.224057633865371,
"formula_full": "Ta4 Al4 Zn4",
"formula_reduced": "TaAlZn",
"formula_anonymous": "ABC",
"energy": -70.37756566,
"energy_per_atom": -5.8647971383333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.37756566,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.3e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:44.496000Z",
"spacegroup": 38
},
{
"id": "mp-631528",
"created_at": "2022-09-04T14:47:00.200719Z",
"structure_string": "Zn1 B1 Se2\n1.0\n0.000000 3.247477 3.247477\n3.247477 0.000000 3.247477\n3.247477 3.247477 0.000000\nZn B Se\n1 1 2\ndirect\n0.750000 0.750000 0.750000 Zn\n0.500000 0.500000 0.500000 B\n0.000000 0.000000 0.000000 Se\n0.250000 0.250000 0.250000 Se\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Zn",
"B",
"Se"
],
"chemical_system": "B-Se-Zn",
"density": 5.676183986334018,
"density_atomic": 0.05839716230831846,
"volume": 68.49647897069504,
"volume_molar": 10.312385948147636,
"formula_full": "Zn1 B1 Se2",
"formula_reduced": "ZnBSe2",
"formula_anonymous": "ABC2",
"energy": -11.34728586,
"energy_per_atom": -2.836821465,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.40328586,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0072424,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.787000Z",
"spacegroup": 216
},
{
"id": "mp-1190341",
"created_at": "2022-09-04T14:47:00.207151Z",
"structure_string": "Nd2 Co1 Te2 S2 O14\n1.0\n-5.417332 0.000000 0.000000\n-0.502773 -8.071184 0.000000\n2.475016 3.463073 7.174428\nNd Co Te S O\n2 1 2 2 14\ndirect\n0.093402 0.250901 0.983969 Nd\n0.906598 0.749099 0.016031 Nd\n0.000000 0.000000 0.500000 Co\n0.521732 0.265238 0.655513 Te\n0.478268 0.734762 0.344487 Te\n0.781068 0.247441 0.254052 S\n0.218932 0.752559 0.745948 S\n0.926305 0.402706 0.262898 O\n0.073695 0.597294 0.737102 O\n0.880621 0.221554 0.426024 O\n0.119379 0.778446 0.573976 O\n0.501137 0.278965 0.221854 O\n0.498863 0.721035 0.778146 O\n0.821483 0.080031 0.089322 O\n0.178517 0.919969 0.910678 O\n0.747730 0.431376 0.890066 O\n0.252270 0.568624 0.109934 O\n0.280946 0.188802 0.740736 O\n0.719054 0.811198 0.259264 O\n0.751686 0.076131 0.661414 O\n0.248314 0.923869 0.338586 O\n",
"nsites": 21,
"nelements": 5,
"elements": [
"Nd",
"Co",
"Te",
"S",
"O"
],
"chemical_system": "Co-Nd-O-S-Te",
"density": 4.715084537416207,
"density_atomic": 0.06694363846340427,
"volume": 313.6967228257239,
"volume_molar": 8.995837241939116,
"formula_full": "Nd2 Co1 Te2 S2 O14",
"formula_reduced": "Nd2CoTe2(SO7)2",
"formula_anonymous": "AB2C2D2E14",
"energy": -149.30414111,
"energy_per_atom": -7.109721005238095,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -138.04814111,
"band_gap": 3.1295,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0007989,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:48.452000Z",
"spacegroup": 2
},
{
"id": "mp-550722",
"created_at": "2022-09-04T14:47:00.207999Z",
"structure_string": "Ba2 Tl2 Cu1 O6\n1.0\n-1.953537 1.953537 11.986220\n1.953537 -1.953537 11.986220\n1.953537 1.953537 -11.986220\nBa Tl Cu O\n2 2 1 6\ndirect\n0.918751 0.918751 0.000000 Ba\n0.081249 0.081249 0.000000 Ba\n0.702272 0.702272 0.000000 Tl\n0.297728 0.297728 0.000000 Tl\n0.500000 0.500000 0.000000 Cu\n0.788813 0.788813 0.000000 O\n0.211187 0.211187 0.000000 O\n0.382161 0.382161 0.000000 O\n0.617839 0.617839 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 11,
"nelements": 4,
"elements": [
"Ba",
"Tl",
"Cu",
"O"
],
"chemical_system": "Ba-Cu-O-Tl",
"density": 7.650187716268667,
"density_atomic": 0.060118365826359196,
"volume": 182.97237206632445,
"volume_molar": 10.017139816131799,
"formula_full": "Ba2 Tl2 Cu1 O6",
"formula_reduced": "Ba2Tl2CuO6",
"formula_anonymous": "AB2C2D6",
"energy": -61.95551364,
"energy_per_atom": -5.632319421818182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -57.83351364,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.01e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:46.113000Z",
"spacegroup": 139
},
{
"id": "mp-1340758",
"created_at": "2022-09-04T14:47:00.216787Z",
"structure_string": "Y4 Cu4 O12\n1.0\n5.262028 0.000000 0.000000\n0.000000 5.666390 0.000000\n0.000000 0.000000 7.494229\nY Cu O\n4 4 12\ndirect\n0.520340 0.424417 0.250000 Y\n0.020340 0.075583 0.750000 Y\n0.979660 0.924417 0.250000 Y\n0.479660 0.575583 0.750000 Y\n0.500000 0.000000 0.000000 Cu\n0.000000 0.500000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.199085 0.805380 0.948522 O\n0.699085 0.694620 0.051478 O\n0.300915 0.305380 0.551478 O\n0.800915 0.194620 0.448522 O\n0.800915 0.194620 0.051478 O\n0.300915 0.305380 0.948522 O\n0.699085 0.694620 0.448522 O\n0.199085 0.805380 0.551478 O\n0.603314 0.968901 0.750000 O\n0.103314 0.531099 0.250000 O\n0.896686 0.468901 0.750000 O\n0.396686 0.031099 0.250000 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Y",
"Cu",
"O"
],
"chemical_system": "Cu-O-Y",
"density": 5.958386637879136,
"density_atomic": 0.08950420079269483,
"volume": 223.45319909981657,
"volume_molar": 6.728333091257004,
"formula_full": "Y4 Cu4 O12",
"formula_reduced": "YCuO3",
"formula_anonymous": "ABC3",
"energy": -149.97036926,
"energy_per_atom": -7.498518463000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -141.72636926,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0025272,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:46.954000Z",
"spacegroup": 62
},
{
"id": "mp-1080113",
"created_at": "2022-09-04T14:47:00.220162Z",
"structure_string": "Sc2 Fe2 C4\n1.0\n3.354222 0.000000 0.000000\n0.000000 3.354222 0.000000\n0.000000 0.000000 7.314984\nSc Fe C\n2 2 4\ndirect\n0.000000 0.500000 0.651652 Sc\n0.500000 0.000000 0.348348 Sc\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.156510 C\n0.500000 0.000000 0.843490 C\n0.000000 0.500000 0.349899 C\n0.500000 0.000000 0.650101 C\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Sc",
"Fe",
"C"
],
"chemical_system": "C-Fe-Sc",
"density": 5.037027580260493,
"density_atomic": 0.09720598384946937,
"volume": 82.29946021006886,
"volume_molar": 6.195236673213174,
"formula_full": "Sc2 Fe2 C4",
"formula_reduced": "ScFeC2",
"formula_anonymous": "ABC2",
"energy": -68.57195719,
"energy_per_atom": -8.57149464875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.57195719,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.748099,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:49.402000Z",
"spacegroup": 129
},
{
"id": "mp-1181785",
"created_at": "2022-09-04T14:47:00.220660Z",
"structure_string": "Co1 Cu3 Hg1 Se4\n1.0\n5.859072 0.000000 0.000000\n0.000000 5.859072 0.000000\n0.000000 0.000000 5.859072\nCo Cu Hg Se\n1 3 1 4\ndirect\n0.000000 0.000000 0.000000 Co\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Hg\n0.225732 0.225732 0.225732 Se\n0.774268 0.774268 0.225732 Se\n0.225732 0.774268 0.774268 Se\n0.774268 0.225732 0.774268 Se\n",
"nsites": 9,
"nelements": 4,
"elements": [
"Co",
"Cu",
"Hg",
"Se"
],
"chemical_system": "Co-Cu-Hg-Se",
"density": 6.324002600374512,
"density_atomic": 0.04474618405171043,
"volume": 201.13446969241556,
"volume_molar": 13.458445424174226,
"formula_full": "Co1 Cu3 Hg1 Se4",
"formula_reduced": "CoCu3HgSe4",
"formula_anonymous": "ABC3D4",
"energy": -36.427268,
"energy_per_atom": -4.047474222222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.539268,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0065831,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.006000Z",
"spacegroup": 215
}
]
}