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=decomposes_to&page=12184",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=decomposes_to&page=12182",
"results": [
{
"id": "mp-861871",
"created_at": "2022-09-04T14:39:34.256493Z",
"structure_string": "Se2 I4\n1.0\n8.460407 0.000000 0.000000\n0.000000 8.460407 0.000000\n0.000000 0.000000 3.933051\nSe I\n2 4\ndirect\n0.000000 0.000000 0.000000 Se\n0.500000 0.500000 0.500000 Se\n0.331196 0.331196 0.000000 I\n0.668804 0.668804 0.000000 I\n0.168804 0.831196 0.500000 I\n0.831196 0.168804 0.500000 I\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Se",
"I"
],
"chemical_system": "I-Se",
"density": 3.9256338216107163,
"density_atomic": 0.021312733803334705,
"volume": 281.5218383228344,
"volume_molar": 28.256068956567855,
"formula_full": "Se2 I4",
"formula_reduced": "SeI2",
"formula_anonymous": "AB2",
"energy": -14.20074291,
"energy_per_atom": -2.366790485,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.68474291,
"band_gap": 0.9079000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001143,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.465000Z",
"spacegroup": 136
},
{
"id": "mp-1105942",
"created_at": "2022-09-04T14:39:33.966695Z",
"structure_string": "Sm10 Ga6\n1.0\n-3.892200 3.892200 7.250508\n3.892200 -3.892200 7.250508\n3.892200 3.892200 -7.250508\nSm Ga\n10 6\ndirect\n0.500000 0.500000 0.000000 Sm\n0.000000 0.000000 0.000000 Sm\n0.523396 0.023396 0.842973 Sm\n0.180422 0.680422 0.157027 Sm\n0.023396 0.180422 0.500000 Sm\n0.680422 0.523396 0.500000 Sm\n0.476604 0.976604 0.157027 Sm\n0.819578 0.319578 0.842973 Sm\n0.976604 0.819578 0.500000 Sm\n0.319578 0.476604 0.500000 Sm\n0.250000 0.250000 0.000000 Ga\n0.750000 0.750000 0.000000 Ga\n0.880120 0.380120 0.260239 Ga\n0.119880 0.619880 0.739761 Ga\n0.380120 0.119880 0.500000 Ga\n0.619880 0.880120 0.500000 Ga\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Sm",
"Ga"
],
"chemical_system": "Ga-Sm",
"density": 7.263898165151616,
"density_atomic": 0.03641675619668549,
"volume": 439.35818757674684,
"volume_molar": 16.536730310285332,
"formula_full": "Sm10 Ga6",
"formula_reduced": "Sm5Ga3",
"formula_anonymous": "A3B5",
"energy": -72.5765422,
"energy_per_atom": -4.5360338875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.5765422,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.056344,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:42.639000Z",
"spacegroup": 140
},
{
"id": "mp-1214791",
"created_at": "2022-09-04T14:39:35.010327Z",
"structure_string": "Be4 Tl4 Ni2 O12 F16\n1.0\n-5.026041 0.000000 2.167248\n0.744978 0.000000 -9.296784\n0.000000 -13.881112 0.000000\nBe Tl Ni O F\n4 4 2 12 16\ndirect\n0.738904 0.556025 0.867632 Be\n0.261096 0.443975 0.132368 Be\n0.261096 0.943975 0.367632 Be\n0.738904 0.056025 0.632368 Be\n0.962768 0.729659 0.115582 Tl\n0.037232 0.270341 0.884418 Tl\n0.037232 0.770341 0.615582 Tl\n0.962768 0.229659 0.384418 Tl\n0.500000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.801697 0.040772 0.933092 O\n0.198303 0.959228 0.066908 O\n0.198303 0.459228 0.433092 O\n0.801697 0.540772 0.566908 O\n0.338887 0.566177 0.617142 O\n0.661113 0.433823 0.382858 O\n0.661113 0.933823 0.117142 O\n0.338887 0.066177 0.882858 O\n0.206177 0.952084 0.826716 O\n0.793823 0.047916 0.173284 O\n0.793823 0.547916 0.326716 O\n0.206177 0.452084 0.673284 O\n0.890251 0.643708 0.775133 F\n0.109749 0.356292 0.224867 F\n0.109749 0.856292 0.275133 F\n0.890251 0.143708 0.724867 F\n0.806966 0.666675 0.956532 F\n0.193034 0.333325 0.043468 F\n0.193034 0.833325 0.456532 F\n0.806966 0.166675 0.543468 F\n0.773745 0.900829 0.608595 F\n0.226255 0.099171 0.391405 F\n0.226255 0.599171 0.108595 F\n0.773745 0.400829 0.891405 F\n0.399182 0.483710 0.848144 F\n0.600818 0.516290 0.151856 F\n0.600818 0.016290 0.348144 F\n0.399182 0.983710 0.651856 F\n",
"nsites": 38,
"nelements": 5,
"elements": [
"Be",
"Tl",
"Ni",
"O",
"F"
],
"chemical_system": "Be-F-Ni-O-Tl",
"density": 3.889995187455443,
"density_atomic": 0.06068374890001085,
"volume": 626.1973046954125,
"volume_molar": 9.923811348443113,
"formula_full": "Be4 Tl4 Ni2 O12 F16",
"formula_reduced": "Be2Tl2Ni(O3F4)2",
"formula_anonymous": "AB2C2D6E8",
"energy": -190.92681364,
"energy_per_atom": -5.024389832631579,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -176.52081364,
"band_gap": 1.0590000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9992831,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.614000Z",
"spacegroup": 14
},
{
"id": "mp-1228273",
"created_at": "2022-09-04T14:39:35.011507Z",
"structure_string": "Ba6 Na2 Ir2 Ru2 O18\n1.0\n2.988584 -5.176379 0.000000\n2.988584 5.176379 0.000000\n0.000000 0.000000 14.487637\nBa Na Ir Ru O\n6 2 2 2 18\ndirect\n0.000000 0.000000 0.749575 Ba\n0.000000 0.000000 0.249575 Ba\n0.666667 0.333333 0.412372 Ba\n0.333333 0.666667 0.589324 Ba\n0.333333 0.666667 0.912372 Ba\n0.666667 0.333333 0.089324 Ba\n0.000000 0.000000 0.499986 Na\n0.000000 0.000000 0.999986 Na\n0.666667 0.333333 0.664981 Ir\n0.333333 0.666667 0.164981 Ir\n0.333333 0.666667 0.339025 Ru\n0.666667 0.333333 0.839025 Ru\n0.820226 0.640452 0.908605 O\n0.820226 0.179774 0.908605 O\n0.359548 0.179774 0.908605 O\n0.180214 0.360428 0.091122 O\n0.180214 0.819786 0.091122 O\n0.639572 0.819786 0.091122 O\n0.179774 0.359548 0.408605 O\n0.179774 0.820226 0.408605 O\n0.640452 0.820226 0.408605 O\n0.819786 0.639572 0.591122 O\n0.819786 0.180214 0.591122 O\n0.360428 0.180214 0.591122 O\n0.508123 0.016247 0.748531 O\n0.508123 0.491877 0.748531 O\n0.983753 0.491877 0.748531 O\n0.491877 0.983753 0.248531 O\n0.491877 0.508123 0.248531 O\n0.016247 0.508123 0.248531 O\n",
"nsites": 30,
"nelements": 5,
"elements": [
"Ba",
"Na",
"Ir",
"Ru",
"O"
],
"chemical_system": "Ba-Ir-Na-O-Ru",
"density": 6.4625239521094935,
"density_atomic": 0.06692712503042415,
"volume": 448.24874796821786,
"volume_molar": 8.998056852527906,
"formula_full": "Ba6 Na2 Ir2 Ru2 O18",
"formula_reduced": "Ba3NaIrRuO9",
"formula_anonymous": "ABCD3E9",
"energy": -205.67772607,
"energy_per_atom": -6.855924202333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -193.31172607,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0019361,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.231000Z",
"spacegroup": 186
},
{
"id": "mp-720849",
"created_at": "2022-09-04T14:39:35.035040Z",
"structure_string": "Na8 H24 Pt4 C16 N16 O12\n1.0\n7.371481 0.000000 0.000000\n0.803910 9.076896 0.000000\n0.730333 0.183287 15.487910\nNa H Pt C N O\n8 24 4 16 16 12\ndirect\n0.457009 0.755011 0.754827 Na\n0.542991 0.244989 0.245173 Na\n0.760627 0.433454 0.807758 Na\n0.239373 0.566546 0.192242 Na\n0.693049 0.072062 0.688372 Na\n0.306951 0.927938 0.311628 Na\n0.000000 0.500000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.536109 0.636527 0.931075 H\n0.463891 0.363473 0.068925 H\n0.416175 0.523163 0.898062 H\n0.583825 0.476837 0.101938 H\n0.070507 0.599902 0.815665 H\n0.929493 0.400098 0.184335 H\n0.915758 0.709553 0.852828 H\n0.084242 0.290447 0.147172 H\n0.568541 0.650069 0.272867 H\n0.431459 0.349931 0.727133 H\n0.556844 0.736208 0.188960 H\n0.443156 0.263792 0.811040 H\n0.983988 0.762609 0.312556 H\n0.016012 0.237391 0.687444 H\n0.985633 0.842118 0.225160 H\n0.014367 0.157882 0.774840 H\n0.514177 0.864143 0.577130 H\n0.485823 0.135857 0.422870 H\n0.373925 0.985142 0.614193 H\n0.626075 0.014858 0.385807 H\n0.906353 0.793905 0.649489 H\n0.093647 0.206095 0.350511 H\n0.035917 0.896386 0.688200 H\n0.964083 0.103614 0.311800 H\n0.246284 0.012214 0.987174 Pt\n0.753716 0.987786 0.012826 Pt\n0.247900 0.487071 0.516850 Pt\n0.752100 0.512929 0.483150 Pt\n0.272934 0.220693 0.952795 C\n0.727066 0.779307 0.047205 C\n0.218608 0.805581 0.024623 C\n0.781392 0.194419 0.975377 C\n0.198443 0.963831 0.865899 C\n0.801557 0.036169 0.134101 C\n0.296495 0.058873 0.107963 C\n0.703505 0.941127 0.892037 C\n0.235761 0.542545 0.640413 C\n0.764239 0.457455 0.359587 C\n0.267304 0.431884 0.393513 C\n0.732696 0.568116 0.606487 C\n0.230633 0.277958 0.551846 C\n0.769367 0.722042 0.448154 C\n0.260812 0.695758 0.480369 C\n0.739188 0.304242 0.519631 C\n0.288853 0.344660 0.934100 N\n0.711147 0.655340 0.065900 N\n0.200092 0.685124 0.049077 N\n0.799908 0.314876 0.950923 N\n0.171603 0.935758 0.794079 N\n0.828397 0.064242 0.205921 N\n0.328005 0.086366 0.179184 N\n0.671995 0.913634 0.820816 N\n0.232952 0.572642 0.713928 N\n0.767048 0.427358 0.286072 N\n0.284172 0.399196 0.320437 N\n0.715828 0.600804 0.679563 N\n0.217366 0.154860 0.573182 N\n0.782634 0.845140 0.426818 N\n0.264145 0.818390 0.456422 N\n0.735855 0.181610 0.543578 N\n0.505138 0.592058 0.877564 O\n0.494862 0.407942 0.122436 O\n0.966472 0.607441 0.858430 O\n0.033528 0.392559 0.141570 O\n0.485718 0.720156 0.242745 O\n0.514282 0.279844 0.757255 O\n0.060949 0.772571 0.260456 O\n0.939051 0.227429 0.739544 O\n0.476778 0.914605 0.630617 O\n0.523222 0.085395 0.369383 O\n0.947917 0.892348 0.642457 O\n0.052083 0.107652 0.357543 O\n",
"nsites": 80,
"nelements": 6,
"elements": [
"Na",
"H",
"Pt",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-Na-O-Pt",
"density": 2.5585377259539617,
"density_atomic": 0.07719782432618136,
"volume": 1036.298635334316,
"volume_molar": 7.800920314223951,
"formula_full": "Na8 H24 Pt4 C16 N16 O12",
"formula_reduced": "Na2H6PtC4N4O3",
"formula_anonymous": "AB2C3D4E4F6",
"energy": -513.4671527200001,
"energy_per_atom": -6.4183394090000006,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -499.44715272,
"band_gap": 2.4515,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:44.318000Z",
"spacegroup": 2
},
{
"id": "mp-862668",
"created_at": "2022-09-04T14:39:35.089586Z",
"structure_string": "Ce2 Hg6\n1.0\n3.435208 -5.949955 0.000000\n3.435208 5.949955 0.000000\n0.000000 0.000000 5.061236\nCe Hg\n2 6\ndirect\n0.333333 0.666667 0.250000 Ce\n0.666667 0.333333 0.750000 Ce\n0.836066 0.163934 0.250000 Hg\n0.836066 0.672131 0.250000 Hg\n0.327869 0.163934 0.250000 Hg\n0.163934 0.836066 0.750000 Hg\n0.163934 0.327869 0.750000 Hg\n0.672131 0.836066 0.750000 Hg\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Ce",
"Hg"
],
"chemical_system": "Ce-Hg",
"density": 11.908661891760701,
"density_atomic": 0.03866666210184002,
"volume": 206.89657614949147,
"volume_molar": 15.574503804178706,
"formula_full": "Ce2 Hg6",
"formula_reduced": "CeHg3",
"formula_anonymous": "AB3",
"energy": -16.20762571,
"energy_per_atom": -2.02595321375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.20762571,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.2774516,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:39.611000Z",
"spacegroup": 194
},
{
"id": "mp-558576",
"created_at": "2022-09-04T14:39:35.113979Z",
"structure_string": "Re4 Sb4 O8 F32\n1.0\n10.410419 0.000000 0.000000\n0.000000 5.762133 0.000000\n0.000000 2.184198 12.738061\nRe Sb O F\n4 4 8 32\ndirect\n0.739422 0.666538 0.214404 Re\n0.239422 0.333462 0.285596 Re\n0.260578 0.333462 0.785596 Re\n0.760578 0.666538 0.714404 Re\n0.000000 0.000000 0.500000 Sb\n0.500000 0.000000 0.500000 Sb\n0.500000 0.000000 0.000000 Sb\n0.000000 0.000000 0.000000 Sb\n0.599236 0.523277 0.247865 O\n0.330163 0.406935 0.175984 O\n0.830163 0.593065 0.324016 O\n0.400764 0.476723 0.752135 O\n0.169837 0.406935 0.675984 O\n0.669837 0.593065 0.824016 O\n0.099236 0.476723 0.252135 O\n0.900764 0.523277 0.747865 O\n0.846200 0.810034 0.555747 F\n0.925954 0.271280 0.539724 F\n0.140441 0.808222 0.053407 F\n0.574046 0.271280 0.039724 F\n0.600089 0.884656 0.631298 F\n0.078917 0.926864 0.634011 F\n0.690065 0.467860 0.631033 F\n0.399911 0.115344 0.368702 F\n0.346200 0.189966 0.944253 F\n0.421083 0.926864 0.134011 F\n0.806253 0.970528 0.729376 F\n0.306253 0.029472 0.770624 F\n0.693747 0.970528 0.229376 F\n0.359559 0.808222 0.553407 F\n0.425954 0.728720 0.960276 F\n0.933185 0.753013 0.936082 F\n0.100089 0.115344 0.868702 F\n0.309935 0.532140 0.368967 F\n0.066815 0.246987 0.063918 F\n0.193747 0.029472 0.270624 F\n0.640441 0.191778 0.446593 F\n0.566815 0.753013 0.436082 F\n0.578917 0.073136 0.865989 F\n0.433185 0.246987 0.563918 F\n0.921083 0.073136 0.365989 F\n0.809935 0.467860 0.131033 F\n0.190065 0.532140 0.868967 F\n0.653800 0.810034 0.055747 F\n0.899911 0.884656 0.131298 F\n0.859559 0.191778 0.946593 F\n0.153800 0.189966 0.444253 F\n0.074046 0.728720 0.460276 F\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Re",
"Sb",
"O",
"F"
],
"chemical_system": "F-O-Re-Sb",
"density": 4.276395980389347,
"density_atomic": 0.06281833559265555,
"volume": 764.1081150455052,
"volume_molar": 9.586597134713138,
"formula_full": "Re4 Sb4 O8 F32",
"formula_reduced": "ReSb(OF4)2",
"formula_anonymous": "ABC2D8",
"energy": -287.53080793000004,
"energy_per_atom": -5.990225165208334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -267.25080793,
"band_gap": 3.561,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.59e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:40.027000Z",
"spacegroup": 14
},
{
"id": "mp-755",
"created_at": "2022-09-04T14:39:35.120721Z",
"structure_string": "Co4 Sb8\n1.0\n6.412727 0.000000 0.000000\n0.000000 6.536385 0.000000\n0.000000 3.006997 5.851548\nCo Sb\n4 8\ndirect\n0.000745 0.270549 0.717342 Co\n0.500745 0.729451 0.782658 Co\n0.999255 0.729451 0.282658 Co\n0.499255 0.270549 0.217342 Co\n0.644381 0.348576 0.833618 Sb\n0.144381 0.651424 0.666382 Sb\n0.355619 0.651424 0.166382 Sb\n0.855619 0.348576 0.333618 Sb\n0.359701 0.147008 0.629806 Sb\n0.859701 0.852992 0.870194 Sb\n0.640299 0.852992 0.370194 Sb\n0.140299 0.147008 0.129806 Sb\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Co",
"Sb"
],
"chemical_system": "Co-Sb",
"density": 8.190607545212991,
"density_atomic": 0.0489249170248339,
"volume": 245.27379359496706,
"volume_molar": 12.308944248067316,
"formula_full": "Co4 Sb8",
"formula_reduced": "CoSb2",
"formula_anonymous": "AB2",
"energy": -65.11972244,
"energy_per_atom": -5.426643536666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.58372244,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.75e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.526000Z",
"spacegroup": 14
},
{
"id": "mp-1188020",
"created_at": "2022-09-04T14:39:35.127282Z",
"structure_string": "Zr2 Tc1 Ni1\n1.0\n0.000000 3.267281 3.267281\n3.267281 0.000000 3.267281\n3.267281 3.267281 0.000000\nZr Tc Ni\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Zr\n0.750000 0.750000 0.750000 Zr\n0.000000 0.000000 0.000000 Tc\n0.500000 0.500000 0.500000 Ni\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Zr",
"Tc",
"Ni"
],
"chemical_system": "Ni-Tc-Zr",
"density": 8.0731021684927,
"density_atomic": 0.05734169599503381,
"volume": 69.7572670390919,
"volume_molar": 10.502202028557997,
"formula_full": "Zr2 Tc1 Ni1",
"formula_reduced": "Zr2TcNi",
"formula_anonymous": "ABC2",
"energy": -34.79242383,
"energy_per_atom": -8.6981059575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.79242383,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0030427,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.884000Z",
"spacegroup": 225
},
{
"id": "mp-12128",
"created_at": "2022-09-04T14:39:35.165528Z",
"structure_string": "Li2 Mg1 In1\n1.0\n0.000000 3.359504 3.359504\n3.359504 0.000000 3.359504\n3.359504 3.359504 0.000000\nLi Mg In\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Li\n0.250000 0.250000 0.250000 Li\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 In\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Mg",
"In"
],
"chemical_system": "In-Li-Mg",
"density": 3.3504198840754307,
"density_atomic": 0.05274781910127842,
"volume": 75.8325191098385,
"volume_molar": 11.416852606620933,
"formula_full": "Li2 Mg1 In1",
"formula_reduced": "Li2MgIn",
"formula_anonymous": "ABC2",
"energy": -9.06911904,
"energy_per_atom": -2.26727976,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.06911904,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0037796,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.039000Z",
"spacegroup": 225
},
{
"id": "mp-1195071",
"created_at": "2022-09-04T14:39:34.035144Z",
"structure_string": "Hg4 P8 Xe20 F88\n1.0\n8.783348 0.000000 0.000000\n0.000000 14.998212 0.000000\n0.000000 0.000000 17.904017\nHg P Xe F\n4 8 20 88\ndirect\n0.250000 0.075560 0.250000 Hg\n0.750000 0.424440 0.750000 Hg\n0.750000 0.924440 0.750000 Hg\n0.250000 0.575560 0.250000 Hg\n0.991412 0.224039 0.124623 P\n0.508588 0.224039 0.375377 P\n0.008588 0.275961 0.624623 P\n0.491412 0.275961 0.875377 P\n0.008588 0.775961 0.875377 P\n0.491412 0.775961 0.624623 P\n0.991412 0.724039 0.375377 P\n0.508588 0.724039 0.124623 P\n0.750000 0.991268 0.250000 Xe\n0.250000 0.508732 0.750000 Xe\n0.250000 0.008732 0.750000 Xe\n0.750000 0.491268 0.250000 Xe\n0.279043 0.974538 0.036888 Xe\n0.220957 0.974538 0.463112 Xe\n0.720957 0.525462 0.536888 Xe\n0.779043 0.525462 0.963112 Xe\n0.720957 0.025462 0.963112 Xe\n0.779043 0.025462 0.536888 Xe\n0.279043 0.474538 0.463112 Xe\n0.220957 0.474538 0.036888 Xe\n0.006470 0.263656 0.372976 Xe\n0.493530 0.263656 0.127024 Xe\n0.993530 0.236344 0.872976 Xe\n0.506470 0.236344 0.627024 Xe\n0.993530 0.736344 0.627024 Xe\n0.506470 0.736344 0.872976 Xe\n0.006470 0.763656 0.127024 Xe\n0.493530 0.763656 0.372976 Xe\n0.986660 0.987752 0.256564 F\n0.513340 0.987752 0.243436 F\n0.013340 0.512248 0.756564 F\n0.486660 0.512248 0.743436 F\n0.013340 0.012248 0.743436 F\n0.486660 0.012248 0.756564 F\n0.986660 0.487752 0.243436 F\n0.513340 0.487752 0.256564 F\n0.223887 0.970997 0.152436 F\n0.276113 0.970997 0.347564 F\n0.776113 0.529003 0.652436 F\n0.723887 0.529003 0.847564 F\n0.776113 0.029003 0.847564 F\n0.723887 0.029003 0.652436 F\n0.223887 0.470997 0.347564 F\n0.276113 0.470997 0.152436 F\n0.340583 0.971319 0.926946 F\n0.159417 0.971319 0.573054 F\n0.659417 0.528681 0.426946 F\n0.840583 0.528681 0.073054 F\n0.659417 0.028681 0.073054 F\n0.840583 0.028681 0.426946 F\n0.340583 0.471319 0.573054 F\n0.159417 0.471319 0.926946 F\n0.096579 0.136346 0.340695 F\n0.403421 0.136346 0.159305 F\n0.903421 0.363654 0.840695 F\n0.596579 0.363654 0.659305 F\n0.903421 0.863654 0.659305 F\n0.596579 0.863654 0.840695 F\n0.096579 0.636346 0.159305 F\n0.403421 0.636346 0.340695 F\n0.917954 0.382288 0.407156 F\n0.582046 0.382288 0.092844 F\n0.082046 0.117712 0.907156 F\n0.417954 0.117712 0.592844 F\n0.082046 0.617712 0.592844 F\n0.417954 0.617712 0.907156 F\n0.917954 0.882288 0.092844 F\n0.582046 0.882288 0.407156 F\n0.019115 0.115631 0.125323 F\n0.480885 0.115631 0.374677 F\n0.980885 0.384369 0.625323 F\n0.519115 0.384369 0.874677 F\n0.980885 0.884369 0.874677 F\n0.519115 0.884369 0.625323 F\n0.019115 0.615631 0.374677 F\n0.480885 0.615631 0.125323 F\n0.121863 0.233182 0.192132 F\n0.378137 0.233182 0.307868 F\n0.878137 0.266818 0.692132 F\n0.621863 0.266818 0.807868 F\n0.878137 0.766818 0.807868 F\n0.621863 0.766818 0.692132 F\n0.121863 0.733182 0.307868 F\n0.378137 0.733182 0.192132 F\n0.860369 0.213348 0.188238 F\n0.639631 0.213348 0.311762 F\n0.139631 0.286652 0.688238 F\n0.360369 0.286652 0.811762 F\n0.139631 0.786652 0.811762 F\n0.360369 0.786652 0.688238 F\n0.860369 0.713348 0.311762 F\n0.639631 0.713348 0.188238 F\n0.968474 0.331798 0.125441 F\n0.531526 0.331798 0.374559 F\n0.031526 0.168202 0.625441 F\n0.468474 0.168202 0.874559 F\n0.031526 0.668202 0.874559 F\n0.468474 0.668202 0.625441 F\n0.968474 0.831798 0.374559 F\n0.531526 0.831798 0.125441 F\n0.864931 0.213078 0.058767 F\n0.635069 0.213078 0.441233 F\n0.135069 0.286922 0.558767 F\n0.364931 0.286922 0.941233 F\n0.135069 0.786922 0.941233 F\n0.364931 0.786922 0.558767 F\n0.864931 0.713078 0.441233 F\n0.635069 0.713078 0.058767 F\n0.126243 0.234781 0.062263 F\n0.373757 0.234781 0.437737 F\n0.873757 0.265219 0.562263 F\n0.626243 0.265219 0.937737 F\n0.873757 0.765219 0.937737 F\n0.626243 0.765219 0.562263 F\n0.126243 0.734781 0.437737 F\n0.373757 0.734781 0.062263 F\n",
"nsites": 120,
"nelements": 4,
"elements": [
"Hg",
"P",
"Xe",
"F"
],
"chemical_system": "F-Hg-P-Xe",
"density": 3.7651288664200186,
"density_atomic": 0.050878135359012054,
"volume": 2358.577002738847,
"volume_molar": 11.836402253160202,
"formula_full": "Hg4 P8 Xe20 F88",
"formula_reduced": "HgP2Xe5F22",
"formula_anonymous": "AB2C5D22",
"energy": -422.74117051,
"energy_per_atom": -3.5228430875833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -382.08517051,
"band_gap": 2.0719,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.116325,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:31.909000Z",
"spacegroup": 56
},
{
"id": "mp-1200130",
"created_at": "2022-09-04T14:39:34.039886Z",
"structure_string": "Rb15 Tl27\n1.0\n5.294916 -9.171064 0.000000\n5.294916 9.171064 0.000000\n0.000000 0.000000 18.211075\nRb Tl\n15 27\ndirect\n0.387442 0.387442 0.816624 Rb\n0.612558 0.000000 0.816624 Rb\n0.000000 0.612558 0.816624 Rb\n0.387442 0.387442 0.183376 Rb\n0.612558 0.000000 0.183376 Rb\n0.000000 0.612558 0.183376 Rb\n0.333333 0.666667 0.000000 Rb\n0.666667 0.333333 0.000000 Rb\n0.728994 0.728994 0.688605 Rb\n0.271006 0.000000 0.688605 Rb\n0.000000 0.271006 0.688605 Rb\n0.728994 0.728994 0.311395 Rb\n0.271006 0.000000 0.311395 Rb\n0.000000 0.271006 0.311395 Rb\n0.000000 0.000000 0.500000 Rb\n0.000000 0.000000 0.850398 Tl\n0.000000 0.000000 0.149602 Tl\n0.211654 0.211654 0.000000 Tl\n0.788346 0.000000 0.000000 Tl\n0.000000 0.788346 0.000000 Tl\n0.715481 0.715481 0.909081 Tl\n0.284519 0.000000 0.909081 Tl\n0.000000 0.284519 0.909081 Tl\n0.715481 0.715481 0.090919 Tl\n0.284519 0.000000 0.090919 Tl\n0.000000 0.284519 0.090919 Tl\n0.827779 0.293281 0.500000 Tl\n0.706719 0.534497 0.500000 Tl\n0.465503 0.172221 0.500000 Tl\n0.293281 0.827779 0.500000 Tl\n0.534497 0.706719 0.500000 Tl\n0.172221 0.465503 0.500000 Tl\n0.381331 0.381331 0.599833 Tl\n0.618669 0.000000 0.599833 Tl\n0.000000 0.618669 0.599833 Tl\n0.381331 0.381331 0.400167 Tl\n0.618669 0.000000 0.400167 Tl\n0.000000 0.618669 0.400167 Tl\n0.666667 0.333333 0.655276 Tl\n0.666667 0.333333 0.344724 Tl\n0.333333 0.666667 0.655276 Tl\n0.333333 0.666667 0.344724 Tl\n",
"nsites": 42,
"nelements": 2,
"elements": [
"Rb",
"Tl"
],
"chemical_system": "Rb-Tl",
"density": 6.384648809130687,
"density_atomic": 0.023746790066076322,
"volume": 1768.660096085974,
"volume_molar": 25.35980965529729,
"formula_full": "Rb15 Tl27",
"formula_reduced": "Rb5Tl9",
"formula_anonymous": "A5B9",
"energy": -83.47243608,
"energy_per_atom": -1.987438954285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.47243608,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.4404058,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:37.776000Z",
"spacegroup": 189
}
]
}