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=12151",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy&page=12149",
"results": [
{
"id": "mp-1021302",
"created_at": "2022-09-04T14:47:03.374061Z",
"structure_string": "K2 Sr2 Mg12\n1.0\n5.566184 0.000000 0.000000\n0.000000 7.040728 0.000000\n0.000000 0.000000 12.339981\nK Sr Mg\n2 2 12\ndirect\n0.000000 0.000000 0.839552 K\n0.000000 0.500000 0.339552 K\n0.500000 0.000000 0.661154 Sr\n0.500000 0.500000 0.161154 Sr\n0.000000 0.742707 0.580870 Mg\n0.000000 0.257293 0.580870 Mg\n0.000000 0.500000 0.833131 Mg\n0.500000 0.257631 0.919511 Mg\n0.500000 0.742369 0.919511 Mg\n0.500000 0.500000 0.665399 Mg\n0.000000 0.242707 0.080870 Mg\n0.000000 0.757293 0.080870 Mg\n0.000000 0.000000 0.333131 Mg\n0.500000 0.757631 0.419511 Mg\n0.500000 0.242369 0.419511 Mg\n0.500000 0.000000 0.165399 Mg\n",
"nsites": 16,
"nelements": 3,
"elements": [
"K",
"Sr",
"Mg"
],
"chemical_system": "K-Mg-Sr",
"density": 1.8716858375312677,
"density_atomic": 0.03308494113082193,
"volume": 483.6037016579244,
"volume_molar": 18.20205977150666,
"formula_full": "K2 Sr2 Mg12",
"formula_reduced": "KSrMg6",
"formula_anonymous": "ABC6",
"energy": -21.92801547,
"energy_per_atom": -1.370500966875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.92801547,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0129247,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.486000Z",
"spacegroup": 38
},
{
"id": "mp-532143",
"created_at": "2022-09-04T14:47:03.238902Z",
"structure_string": "Mn16 Si16 O48\n1.0\n-5.957361 5.957361 5.880916\n5.957361 -5.957361 5.880916\n5.957361 5.957361 -5.880916\nMn Si O\n16 16 48\ndirect\n0.258134 0.625654 0.115013 Mn\n0.749032 0.749032 0.000000 Mn\n0.393121 0.008134 0.132480 Mn\n0.510641 0.143121 0.884987 Mn\n0.999032 0.499032 0.500000 Mn\n0.875654 0.260641 0.867520 Mn\n0.625000 0.375000 0.250000 Mn\n0.625000 0.875000 0.250000 Mn\n0.625000 0.375000 0.750000 Mn\n0.125000 0.375000 0.750000 Mn\n0.374346 0.489359 0.632480 Mn\n0.250968 0.250968 0.000000 Mn\n0.739359 0.606879 0.615013 Mn\n0.856879 0.741866 0.367520 Mn\n0.500968 0.000968 0.500000 Mn\n0.991866 0.124346 0.384987 Mn\n0.758420 0.120719 0.109258 Si\n0.899162 0.508420 0.137701 Si\n0.011461 0.649162 0.890742 Si\n0.370719 0.761461 0.862299 Si\n0.625000 0.875000 0.750000 Si\n0.879281 0.988539 0.637701 Si\n0.125000 0.875000 0.750000 Si\n0.238539 0.100838 0.609258 Si\n0.000000 0.000000 0.000000 Si\n0.125000 0.875000 0.250000 Si\n0.125000 0.375000 0.250000 Si\n0.350838 0.241580 0.362299 Si\n0.500000 0.500000 0.000000 Si\n0.250000 0.750000 0.500000 Si\n0.491580 0.629281 0.390742 Si\n0.750000 0.250000 0.500000 Si\n0.655845 0.674588 0.148428 O\n0.708545 0.072067 0.917194 O\n0.619485 0.159030 0.119697 O\n0.768677 0.986365 0.158264 O\n0.749788 0.369485 0.960455 O\n0.013003 0.944005 0.136749 O\n0.941310 0.279521 0.243797 O\n0.041351 0.458545 0.136478 O\n0.757417 0.405845 0.481257 O\n0.860413 0.518677 0.282312 O\n0.924588 0.276160 0.518743 O\n0.947513 0.691310 0.161789 O\n0.526160 0.507417 0.851572 O\n0.194005 0.557256 0.431002 O\n0.828101 0.610413 0.841736 O\n0.039333 0.499788 0.880303 O\n0.126254 0.763003 0.568998 O\n0.035724 0.697513 0.756203 O\n0.236365 0.578101 0.717688 O\n0.807256 0.876254 0.863251 O\n0.154873 0.791351 0.082806 O\n0.322067 0.904873 0.863522 O\n0.529521 0.785724 0.838211 O\n0.840970 0.960667 0.460455 O\n0.409030 0.789333 0.039545 O\n0.720479 0.964276 0.661789 O\n0.927933 0.845127 0.636478 O\n0.095127 0.958649 0.417194 O\n0.442744 0.873746 0.636749 O\n0.013635 0.171899 0.782312 O\n0.214276 0.052487 0.743797 O\n0.123746 0.986997 0.931002 O\n0.210667 0.250212 0.619697 O\n0.421899 0.139587 0.658264 O\n0.055995 0.192744 0.068998 O\n0.723840 0.242583 0.648428 O\n0.302487 0.058690 0.338211 O\n0.325412 0.473840 0.981257 O\n0.389587 0.231323 0.217688 O\n0.492583 0.344155 0.018743 O\n0.208649 0.291455 0.363522 O\n0.308690 0.470479 0.256203 O\n0.236997 0.805995 0.363251 O\n0.500212 0.380515 0.539545 O\n0.481323 0.763635 0.341736 O\n0.630515 0.590970 0.380303 O\n0.541455 0.677933 0.582806 O\n0.594155 0.075412 0.351572 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Mn",
"Si",
"O"
],
"chemical_system": "Mn-O-Si",
"density": 4.16965051865004,
"density_atomic": 0.09582463716994115,
"volume": 834.8583658931389,
"volume_molar": 6.2845432425900825,
"formula_full": "Mn16 Si16 O48",
"formula_reduced": "MnSiO3",
"formula_anonymous": "ABC3",
"energy": -688.00589449,
"energy_per_atom": -8.600073681125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -628.34189449,
"band_gap": 2.4641,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 80.0027794,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.453000Z",
"spacegroup": 88
},
{
"id": "mp-754920",
"created_at": "2022-09-04T14:47:03.239586Z",
"structure_string": "Ba4 Y4 F20\n1.0\n9.805623 0.000000 0.000000\n0.000000 5.624526 0.000000\n0.000000 0.412149 8.333762\nBa Y F\n4 4 20\ndirect\n0.568413 0.000693 0.743195 Ba\n0.300517 0.498130 0.005857 Ba\n0.800517 0.501870 0.994143 Ba\n0.068413 0.999307 0.256805 Ba\n0.061751 0.004521 0.738033 Y\n0.317683 0.467787 0.540846 Y\n0.817683 0.532213 0.459154 Y\n0.561751 0.995479 0.261967 Y\n0.688293 0.856207 0.490334 F\n0.596158 0.189040 0.019711 F\n0.345370 0.099721 0.181092 F\n0.482719 0.229030 0.473975 F\n0.289481 0.174154 0.780782 F\n0.939661 0.239936 0.568562 F\n0.697064 0.317658 0.295918 F\n0.720666 0.424529 0.690090 F\n0.955806 0.436909 0.253382 F\n0.034916 0.282457 0.919581 F\n0.534916 0.717543 0.080419 F\n0.455806 0.563091 0.746618 F\n0.220666 0.575471 0.309910 F\n0.197064 0.682342 0.704082 F\n0.439661 0.760064 0.431438 F\n0.789481 0.825846 0.219218 F\n0.982719 0.770970 0.526025 F\n0.845370 0.900279 0.818908 F\n0.096158 0.810960 0.980289 F\n0.188293 0.143793 0.509666 F\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ba",
"Y",
"F"
],
"chemical_system": "Ba-F-Y",
"density": 4.642116457455133,
"density_atomic": 0.06091942806986097,
"volume": 459.62348773022387,
"volume_molar": 9.885419070405504,
"formula_full": "Ba4 Y4 F20",
"formula_reduced": "BaYF5",
"formula_anonymous": "ABC5",
"energy": -191.66356272,
"energy_per_atom": -6.845127239999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -182.42356272,
"band_gap": 6.618500000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013032,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.336000Z",
"spacegroup": 4
},
{
"id": "mp-1076939",
"created_at": "2022-09-04T14:47:03.243814Z",
"structure_string": "Gd2 Mn4\n1.0\n0.000000 3.637697 3.637697\n3.637697 0.000000 3.637697\n3.637697 3.637697 0.000000\nGd Mn\n2 4\ndirect\n0.250000 0.250000 0.250000 Gd\n0.000000 0.000000 0.000000 Gd\n0.625000 0.625000 0.125000 Mn\n0.625000 0.125000 0.625000 Mn\n0.125000 0.625000 0.625000 Mn\n0.625000 0.625000 0.625000 Mn\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Gd",
"Mn"
],
"chemical_system": "Gd-Mn",
"density": 9.214798417109286,
"density_atomic": 0.062322044052718094,
"volume": 96.27412083795923,
"volume_molar": 9.662938453857327,
"formula_full": "Gd2 Mn4",
"formula_reduced": "GdMn2",
"formula_anonymous": "AB2",
"energy": -63.49042362,
"energy_per_atom": -10.58173727,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.49042362,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.789824,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:52.923000Z",
"spacegroup": 227
},
{
"id": "mp-754386",
"created_at": "2022-09-04T14:47:03.244986Z",
"structure_string": "Li6 Cr3 Fe3 O12\n1.0\n5.177546 0.000000 0.000000\n-1.723945 5.697847 0.000000\n-0.868639 -1.811782 7.608781\nLi Cr Fe O\n6 3 3 12\ndirect\n0.500098 0.582363 0.834963 Li\n0.499902 0.417637 0.165037 Li\n0.498043 0.248977 0.499251 Li\n0.502003 0.085221 0.833245 Li\n0.497997 0.914779 0.166755 Li\n0.501957 0.751023 0.500749 Li\n0.000996 0.165431 0.666494 Cr\n0.000000 0.000000 0.000000 Cr\n0.999004 0.834569 0.333506 Cr\n0.000000 0.500000 0.000000 Fe\n0.000254 0.334626 0.333307 Fe\n0.999746 0.665374 0.666693 Fe\n0.771120 0.548332 0.417565 O\n0.772631 0.212790 0.084512 O\n0.228880 0.451668 0.582435 O\n0.772448 0.377491 0.750823 O\n0.227664 0.283239 0.913548 O\n0.774659 0.047287 0.420453 O\n0.225277 0.118041 0.247111 O\n0.772336 0.716761 0.086452 O\n0.227369 0.787210 0.915488 O\n0.774723 0.881959 0.752889 O\n0.225341 0.952713 0.579547 O\n0.227552 0.622509 0.249177 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-Li-O",
"density": 4.121742254944753,
"density_atomic": 0.10692060516375378,
"volume": 224.46562066537976,
"volume_molar": 5.632348180948674,
"formula_full": "Li6 Cr3 Fe3 O12",
"formula_reduced": "Li2CrFeO4",
"formula_anonymous": "ABC2D4",
"energy": -177.29337088,
"energy_per_atom": -7.387223786666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -156.28437088,
"band_gap": 1.6805999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0033606,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.391000Z",
"spacegroup": 2
},
{
"id": "mp-1100714",
"created_at": "2022-09-04T14:47:03.247667Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.921189 0.000000 0.000000\n0.000000 8.372959 -0.025763\n0.000000 0.096546 11.779227\nLi Mn Co O\n9 2 5 16\ndirect\n0.500000 0.249337 0.119152 Li\n0.500000 0.750000 0.375000 Li\n0.500000 0.250663 0.630848 Li\n0.000000 0.483342 0.998914 Li\n0.000000 0.002241 0.252085 Li\n0.000000 0.497759 0.497915 Li\n0.500000 0.750000 0.875000 Li\n0.000000 0.016658 0.751086 Li\n0.500000 0.250000 0.875000 Li\n0.000000 0.011412 0.997160 Mn\n0.000000 0.488588 0.752840 Mn\n0.000000 0.499673 0.248613 Co\n0.000000 0.000327 0.501387 Co\n0.500000 0.750078 0.123632 Co\n0.500000 0.250000 0.375000 Co\n0.500000 0.749922 0.626368 Co\n0.500000 0.996916 0.111838 O\n0.500000 0.497425 0.365693 O\n0.500000 0.994613 0.619048 O\n0.000000 0.229417 0.001623 O\n0.000000 0.747571 0.240630 O\n0.000000 0.245940 0.490970 O\n0.500000 0.502282 0.861736 O\n0.000000 0.735350 0.741528 O\n0.500000 0.505387 0.130952 O\n0.500000 0.002575 0.384307 O\n0.500000 0.503084 0.638162 O\n0.000000 0.764650 0.008472 O\n0.000000 0.254060 0.259030 O\n0.000000 0.752429 0.509370 O\n0.500000 0.997718 0.888264 O\n0.000000 0.270583 0.748377 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.166984737947908,
"density_atomic": 0.11106663478914428,
"volume": 288.1153287911421,
"volume_molar": 5.422097078418556,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -209.26912526,
"energy_per_atom": -6.539660164375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.75112526,
"band_gap": 1.1179,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0000751,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:46.245000Z",
"spacegroup": 10
},
{
"id": "mp-570388",
"created_at": "2022-09-04T14:47:03.252691Z",
"structure_string": "H16 C4 N2 Cl2\n1.0\n6.043543 0.000000 0.000000\n0.000000 4.624365 0.000000\n0.000000 0.545289 8.356544\nH C N Cl\n16 4 2 2\ndirect\n0.750000 0.013237 0.026230 H\n0.250000 0.986763 0.973770 H\n0.397613 0.305991 0.570360 H\n0.750000 0.955807 0.533674 H\n0.250000 0.044193 0.466326 H\n0.892062 0.741699 0.125449 H\n0.602387 0.694009 0.429640 H\n0.102398 0.824317 0.730686 H\n0.897613 0.694009 0.429640 H\n0.607938 0.741699 0.125449 H\n0.897602 0.175683 0.269314 H\n0.392062 0.258301 0.874551 H\n0.602398 0.175683 0.269314 H\n0.397602 0.824317 0.730686 H\n0.102387 0.305991 0.570360 H\n0.107938 0.258301 0.874551 H\n0.250000 0.167084 0.574105 C\n0.250000 0.963299 0.723834 C\n0.750000 0.832916 0.425895 C\n0.750000 0.036701 0.276166 C\n0.250000 0.130251 0.870958 N\n0.750000 0.869749 0.129042 N\n0.750000 0.369337 0.849903 Cl\n0.250000 0.630663 0.150097 Cl\n",
"nsites": 24,
"nelements": 4,
"elements": [
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N",
"density": 1.1595887148812416,
"density_atomic": 0.10276395623111258,
"volume": 233.5449206142359,
"volume_molar": 5.860168273841476,
"formula_full": "H16 C4 N2 Cl2",
"formula_reduced": "H8C2NCl",
"formula_anonymous": "ABC2D8",
"energy": -122.11999199000002,
"energy_per_atom": -5.088332999583334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -120.16999199,
"band_gap": 5.3908000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004113,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:55.801000Z",
"spacegroup": 11
},
{
"id": "mp-1187256",
"created_at": "2022-09-04T14:47:03.381007Z",
"structure_string": "Ta1 Ti3\n1.0\n-1.997865 1.997865 4.397963\n1.997865 -1.997865 4.397963\n1.997865 1.997865 -4.397963\nTa Ti\n1 3\ndirect\n0.000000 0.000000 0.000000 Ta\n0.750000 0.250000 0.500000 Ti\n0.250000 0.750000 0.500000 Ti\n0.500000 0.500000 0.000000 Ti\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ta",
"Ti"
],
"chemical_system": "Ta-Ti",
"density": 7.67512349620988,
"density_atomic": 0.056966055850240005,
"volume": 70.21725377153959,
"volume_molar": 10.571454649821307,
"formula_full": "Ta1 Ti3",
"formula_reduced": "TaTi3",
"formula_anonymous": "AB3",
"energy": -35.15431096,
"energy_per_atom": -8.78857774,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.15431096,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.036444,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:51.349000Z",
"spacegroup": 139
},
{
"id": "mp-1184934",
"created_at": "2022-09-04T14:47:03.535933Z",
"structure_string": "In6 Si2\n1.0\n3.261028 -5.648267 0.000000\n3.261028 5.648267 0.000000\n0.000000 0.000000 5.290631\nIn Si\n6 2\ndirect\n0.171284 0.342568 0.250000 In\n0.657432 0.828716 0.250000 In\n0.171284 0.828716 0.250000 In\n0.828716 0.657432 0.750000 In\n0.342568 0.171284 0.750000 In\n0.828716 0.171284 0.750000 In\n0.333333 0.666667 0.750000 Si\n0.666667 0.333333 0.250000 Si\n",
"nsites": 8,
"nelements": 2,
"elements": [
"In",
"Si"
],
"chemical_system": "In-Si",
"density": 6.348106535641657,
"density_atomic": 0.041047127759951584,
"volume": 194.89792432700622,
"volume_molar": 14.671284176613248,
"formula_full": "In6 Si2",
"formula_reduced": "In3Si",
"formula_anonymous": "AB3",
"energy": -24.86368723,
"energy_per_atom": -3.10796090375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.00568723,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0020816,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.073000Z",
"spacegroup": 194
},
{
"id": "mp-1225858",
"created_at": "2022-09-04T14:47:03.258407Z",
"structure_string": "Fe22 S24\n1.0\n-6.623331 0.000000 0.076068\n3.311665 -5.684616 -0.038034\n-3.487796 0.000000 15.851598\nFe S\n22 24\ndirect\n0.242327 0.554402 0.831549 Fe\n0.937925 0.945598 0.331549 Fe\n0.826161 0.557650 0.671115 Fe\n0.518511 0.942350 0.171115 Fe\n0.660026 0.965393 0.835244 Fe\n0.944633 0.534607 0.335244 Fe\n0.841780 0.996575 0.669581 Fe\n0.095205 0.503425 0.169581 Fe\n0.302690 0.502526 0.651187 Fe\n0.050164 0.997474 0.151187 Fe\n0.662221 0.522809 0.844033 Fe\n0.389412 0.977191 0.344033 Fe\n0.297949 0.457212 0.481555 Fe\n0.090737 0.042788 0.981555 Fe\n0.437924 0.037265 0.518820 Fe\n0.650659 0.462735 0.018820 Fe\n0.862600 0.037328 0.501593 Fe\n0.075272 0.462672 0.001593 Fe\n0.863107 0.455322 0.502130 Fe\n0.657786 0.044678 0.002130 Fe\n0.281726 0.023921 0.818812 Fe\n0.507805 0.476079 0.318812 Fe\n0.754774 0.827027 0.078156 S\n0.177747 0.672973 0.578156 S\n0.988899 0.680534 0.922053 S\n0.558365 0.819466 0.422053 S\n0.430271 0.363272 0.744915 S\n0.316999 0.136728 0.244915 S\n0.182521 0.172469 0.576439 S\n0.260052 0.327531 0.076439 S\n0.561739 0.327475 0.425024 S\n0.484264 0.172525 0.925024 S\n0.678713 0.674735 0.585484 S\n0.253979 0.825265 0.085484 S\n0.044676 0.822359 0.431442 S\n0.472317 0.677641 0.931442 S\n0.750884 0.316104 0.101411 S\n0.684780 0.183896 0.601411 S\n0.991147 0.189446 0.899584 S\n0.051701 0.310554 0.399584 S\n0.823773 0.143046 0.248946 S\n0.930727 0.356954 0.748946 S\n0.935608 0.850019 0.759808 S\n0.335589 0.649981 0.259808 S\n0.856116 0.661779 0.234521 S\n0.444337 0.838221 0.734521 S\n",
"nsites": 46,
"nelements": 2,
"elements": [
"Fe",
"S"
],
"chemical_system": "Fe-S",
"density": 5.573466424593577,
"density_atomic": 0.07726913243326246,
"volume": 595.3218128821404,
"volume_molar": 7.793721205814415,
"formula_full": "Fe22 S24",
"formula_reduced": "Fe11S12",
"formula_anonymous": "A11B12",
"energy": -313.17913461,
"energy_per_atom": -6.808242056739131,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -301.10713461,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.1221698,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:53.936000Z",
"spacegroup": 9
},
{
"id": "mp-1232182",
"created_at": "2022-09-04T14:47:03.259122Z",
"structure_string": "Ho8 Mg4 Se16\n1.0\n4.005658 0.000000 0.000000\n0.000000 13.103961 0.000000\n0.000000 0.000000 14.045565\nHo Mg Se\n8 4 16\ndirect\n0.250000 0.115297 0.074269 Ho\n0.750000 0.884703 0.925731 Ho\n0.750000 0.384703 0.574269 Ho\n0.250000 0.615297 0.425731 Ho\n0.250000 0.143210 0.702859 Ho\n0.750000 0.856790 0.297141 Ho\n0.750000 0.356790 0.202859 Ho\n0.250000 0.643210 0.797141 Ho\n0.750000 0.112973 0.452668 Mg\n0.250000 0.887027 0.547332 Mg\n0.250000 0.387027 0.952668 Mg\n0.750000 0.612973 0.047332 Mg\n0.750000 0.010914 0.617119 Se\n0.250000 0.989086 0.382881 Se\n0.250000 0.489086 0.117119 Se\n0.750000 0.510914 0.882881 Se\n0.250000 0.029026 0.881070 Se\n0.750000 0.970974 0.118930 Se\n0.750000 0.470974 0.381070 Se\n0.250000 0.529026 0.618930 Se\n0.250000 0.220658 0.249582 Se\n0.750000 0.779342 0.750418 Se\n0.750000 0.279342 0.749582 Se\n0.250000 0.720658 0.250418 Se\n0.750000 0.259037 0.014011 Se\n0.250000 0.740963 0.985989 Se\n0.250000 0.240963 0.514011 Se\n0.750000 0.759037 0.485989 Se\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ho",
"Mg",
"Se"
],
"chemical_system": "Ho-Mg-Se",
"density": 6.03631471850242,
"density_atomic": 0.03797889797365074,
"volume": 737.2515131804518,
"volume_molar": 15.856544242484556,
"formula_full": "Ho8 Mg4 Se16",
"formula_reduced": "Ho2MgSe4",
"formula_anonymous": "AB2C4",
"energy": -152.21084395,
"energy_per_atom": -5.436101569642857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -144.65884395,
"band_gap": 1.5904000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0043717,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:55.347000Z",
"spacegroup": 62
},
{
"id": "mp-1223283",
"created_at": "2022-09-04T14:47:03.259870Z",
"structure_string": "K1 V5 S8\n1.0\n0.000000 3.274170 0.000000\n-0.062270 0.000000 8.491510\n8.526933 1.637085 -2.177175\nK V S\n1 5 8\ndirect\n0.042301 0.000000 0.000000 K\n0.150294 0.506930 0.702807 V\n0.853100 0.493070 0.297193 V\n0.790728 0.858438 0.421402 V\n0.212130 0.141562 0.578598 V\n0.500314 0.500000 0.000000 V\n0.260095 0.659605 0.481906 S\n0.742001 0.340395 0.518094 S\n0.663297 0.998993 0.678038 S\n0.341335 0.001007 0.321962 S\n0.925188 0.677084 0.149890 S\n0.075078 0.322916 0.850110 S\n0.588548 0.683425 0.830043 S\n0.418591 0.316575 0.169957 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"K",
"V",
"S"
],
"chemical_system": "K-S-V",
"density": 3.8619255530295558,
"density_atomic": 0.05916474025064927,
"volume": 236.62742269617866,
"volume_molar": 10.178597479660047,
"formula_full": "K1 V5 S8",
"formula_reduced": "KV5S8",
"formula_anonymous": "AB5C8",
"energy": -97.6971582,
"energy_per_atom": -6.9783684428571435,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -93.6731582,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0040176,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.130000Z",
"spacegroup": 5
}
]
}