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=-density&page=11542",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-density&page=11540",
"results": [
{
"id": "mp-1182488",
"created_at": "2022-09-04T14:41:26.896712Z",
"structure_string": "Co2 Br4 N12 O2\n1.0\n4.062517 -5.865592 0.000000\n4.062517 5.865592 0.000000\n0.000000 0.000000 11.783070\nCo Br N O\n2 4 12 2\ndirect\n0.788508 0.211492 0.250000 Co\n0.211492 0.788508 0.750000 Co\n0.858139 0.858139 0.500000 Br\n0.858139 0.858139 0.000000 Br\n0.141861 0.141861 0.500000 Br\n0.141861 0.141861 0.000000 Br\n0.266409 0.733591 0.250000 N\n0.733591 0.266409 0.750000 N\n0.916541 0.083459 0.250000 N\n0.083459 0.916541 0.750000 N\n0.521858 0.231955 0.250000 N\n0.231956 0.521858 0.750000 N\n0.478142 0.768044 0.750000 N\n0.768045 0.478142 0.250000 N\n0.644808 0.355192 0.164900 N\n0.355192 0.644808 0.835100 N\n0.644808 0.355192 0.335100 N\n0.355192 0.644808 0.664900 N\n0.363947 0.636053 0.250000 O\n0.636053 0.363947 0.750000 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Co",
"Br",
"N",
"O"
],
"chemical_system": "Br-Co-N-O",
"density": 1.8852795072624233,
"density_atomic": 0.035615127218066124,
"volume": 561.5591340596084,
"volume_molar": 16.90894075185336,
"formula_full": "Co2 Br4 N12 O2",
"formula_reduced": "CoBr2N6O",
"formula_anonymous": "ABC2D6",
"energy": -113.04516911,
"energy_per_atom": -5.6522584555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -104.06316911000002,
"band_gap": 0.0002999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9998838,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.675000Z",
"spacegroup": 63
},
{
"id": "mp-1026821",
"created_at": "2022-09-04T14:47:04.560321Z",
"structure_string": "K1 Mg14 Cr1\n1.0\n6.458339 -0.000000 -0.000000\n-3.229170 5.593085 -0.000000\n0.000000 -0.000000 10.518806\nK Mg Cr\n1 14 1\ndirect\n0.166667 0.333333 0.125000 K\n0.171342 0.835671 0.125000 Mg\n0.165047 0.832523 0.625000 Mg\n0.664329 0.328658 0.125000 Mg\n0.667477 0.334953 0.625000 Mg\n0.664329 0.835671 0.125000 Mg\n0.667477 0.832523 0.625000 Mg\n0.334980 0.165020 0.391129 Mg\n0.334980 0.165020 0.858871 Mg\n0.334980 0.669961 0.391129 Mg\n0.334980 0.669961 0.858871 Mg\n0.830039 0.165020 0.391129 Mg\n0.830039 0.165020 0.858871 Mg\n0.833333 0.666667 0.369949 Mg\n0.833333 0.666667 0.880051 Mg\n0.166667 0.333333 0.625000 Cr\n",
"nsites": 16,
"nelements": 3,
"elements": [
"K",
"Mg",
"Cr"
],
"chemical_system": "Cr-K-Mg",
"density": 1.8851881251193727,
"density_atomic": 0.04210961591627928,
"volume": 379.9607204162248,
"volume_molar": 14.301105885109445,
"formula_full": "K1 Mg14 Cr1",
"formula_reduced": "KMg14Cr",
"formula_anonymous": "ABC14",
"energy": -30.24982412,
"energy_per_atom": -1.8906140075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.24982412,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.8785677,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:55.724000Z",
"spacegroup": 187
},
{
"id": "mp-1210742",
"created_at": "2022-09-04T14:39:28.159044Z",
"structure_string": "Na2 Sb2 O24\n1.0\n9.402494 0.000000 0.000000\n0.000000 9.402494 0.000000\n0.000000 0.000000 6.710522\nNa Sb O\n2 2 24\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.500000 Sb\n0.500000 0.500000 0.000000 Sb\n0.585539 0.125896 0.149208 O\n0.414461 0.874104 0.149208 O\n0.625896 0.914461 0.649208 O\n0.914461 0.374104 0.350792 O\n0.374104 0.085539 0.649208 O\n0.085539 0.625896 0.350792 O\n0.874104 0.585539 0.850792 O\n0.125896 0.414461 0.850792 O\n0.311437 0.913482 0.051757 O\n0.688563 0.086518 0.051757 O\n0.413482 0.188563 0.551757 O\n0.188563 0.586518 0.448243 O\n0.586518 0.811437 0.551757 O\n0.811437 0.413482 0.448243 O\n0.086518 0.311437 0.948243 O\n0.913482 0.688563 0.948243 O\n0.133106 0.052100 0.703296 O\n0.866894 0.947900 0.703296 O\n0.552100 0.366894 0.203296 O\n0.366894 0.447900 0.796704 O\n0.447900 0.633106 0.203296 O\n0.633106 0.552100 0.796704 O\n0.947900 0.133106 0.296704 O\n0.052100 0.866894 0.296704 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Na",
"Sb",
"O"
],
"chemical_system": "Na-O-Sb",
"density": 1.8851012432951995,
"density_atomic": 0.047197130695530685,
"volume": 593.2564032468069,
"volume_molar": 12.759548454012831,
"formula_full": "Na2 Sb2 O24",
"formula_reduced": "NaSbO12",
"formula_anonymous": "ABC12",
"energy": -140.31551259,
"energy_per_atom": -5.011268306785714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -136.45151259,
"band_gap": 0.6369000000000002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 12.0065868,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.728000Z",
"spacegroup": 86
},
{
"id": "mp-558543",
"created_at": "2022-09-04T14:45:21.411160Z",
"structure_string": "Ca4 C8 O16\n1.0\n7.486570 0.000000 0.000000\n0.000000 6.236674 0.000000\n0.000000 0.148897 9.666904\nCa C O\n4 8 16\ndirect\n0.500000 0.404829 0.180818 Ca\n0.500000 0.595171 0.819182 Ca\n0.000000 0.586287 0.679544 Ca\n0.000000 0.413713 0.320456 Ca\n0.895361 0.500000 0.000000 C\n0.395490 0.500000 0.500000 C\n0.500000 0.931115 0.068420 C\n0.104639 0.500000 0.000000 C\n0.604510 0.500000 0.500000 C\n0.000000 0.064736 0.568697 C\n0.500000 0.068885 0.931580 C\n0.000000 0.935264 0.431303 C\n0.180401 0.548156 0.886477 O\n0.180401 0.451844 0.113523 O\n0.819599 0.451844 0.113523 O\n0.680235 0.548410 0.612545 O\n0.500000 0.728572 0.052114 O\n0.319765 0.548410 0.612545 O\n0.500000 0.026691 0.181904 O\n0.000000 0.037417 0.318292 O\n0.319765 0.451590 0.387455 O\n0.680235 0.451590 0.387455 O\n0.000000 0.962583 0.681708 O\n0.500000 0.973309 0.818096 O\n0.500000 0.271428 0.947886 O\n0.000000 0.731833 0.446664 O\n0.000000 0.268167 0.553336 O\n0.819599 0.548156 0.886477 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ca",
"C",
"O"
],
"chemical_system": "C-Ca-O",
"density": 1.8850579633156492,
"density_atomic": 0.06203470088946779,
"volume": 451.3602805934351,
"volume_molar": 9.707696940024153,
"formula_full": "Ca4 C8 O16",
"formula_reduced": "Ca(CO2)2",
"formula_anonymous": "AB2C4",
"energy": -224.12226166,
"energy_per_atom": -8.004366487857142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -213.13026166,
"band_gap": 3.1204,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008478,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:02.124000Z",
"spacegroup": 10
},
{
"id": "mp-1207767",
"created_at": "2022-09-04T14:41:56.853096Z",
"structure_string": "Zn3 Rh1 F6\n1.0\n-2.994737 -4.291367 0.286060\n-4.375572 5.213800 -0.329242\n0.018589 0.816599 -10.634926\nZn Rh F\n3 1 6\ndirect\n0.000000 0.000000 0.500000 Zn\n0.500000 0.500000 0.000000 Zn\n0.000000 0.500000 0.000000 Zn\n0.000000 0.000000 0.000000 Rh\n0.909341 0.250148 0.902298 F\n0.090659 0.749852 0.097702 F\n0.927968 0.959899 0.657851 F\n0.072032 0.040101 0.342149 F\n0.672556 0.813018 0.930261 F\n0.327444 0.186982 0.069739 F\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Zn",
"Rh",
"F"
],
"chemical_system": "F-Rh-Zn",
"density": 1.885055758406368,
"density_atomic": 0.027478676669591882,
"volume": 363.9185438309727,
"volume_molar": 21.91568696124347,
"formula_full": "Zn3 Rh1 F6",
"formula_reduced": "Zn3RhF6",
"formula_anonymous": "AB3C6",
"energy": -37.27788112,
"energy_per_atom": -3.7277881120000003,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.50588112,
"band_gap": 0.0598,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9998218,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:30.196000Z",
"spacegroup": 2
},
{
"id": "mp-24464",
"created_at": "2022-09-04T14:41:55.108100Z",
"structure_string": "Mg4 H16 S8 O36\n1.0\n5.177170 0.000000 0.000000\n0.000000 9.206083 0.000000\n0.000000 5.090211 17.481813\nMg H S O\n4 16 8 36\ndirect\n0.263426 0.224187 0.015321 Mg\n0.763426 0.775813 0.484679 Mg\n0.736574 0.775813 0.984679 Mg\n0.236574 0.224187 0.515321 Mg\n0.318110 0.865000 0.724945 H\n0.818110 0.135000 0.775055 H\n0.681890 0.135000 0.275055 H\n0.181890 0.865000 0.224945 H\n0.147096 0.639302 0.923918 H\n0.647096 0.360698 0.576082 H\n0.852904 0.360698 0.076082 H\n0.352904 0.639302 0.423918 H\n0.943545 0.878420 0.705194 H\n0.443545 0.121580 0.794806 H\n0.056455 0.121580 0.294806 H\n0.556455 0.878420 0.205194 H\n0.145272 0.745997 0.785206 H\n0.645272 0.254003 0.714794 H\n0.854728 0.254003 0.214794 H\n0.354728 0.745997 0.285206 H\n0.239887 0.988762 0.899222 S\n0.739887 0.011238 0.600778 S\n0.760113 0.011238 0.100778 S\n0.260113 0.988762 0.399222 S\n0.746459 0.412141 0.911122 S\n0.246459 0.587859 0.588878 S\n0.253541 0.587859 0.088878 S\n0.753541 0.412141 0.411122 S\n0.334917 0.801130 0.230038 O\n0.834917 0.198870 0.269962 O\n0.665083 0.198870 0.769962 O\n0.165083 0.801130 0.730038 O\n0.755887 0.934186 0.687814 O\n0.255887 0.065814 0.812186 O\n0.244113 0.065814 0.312186 O\n0.744113 0.934186 0.187814 O\n0.028467 0.063971 0.089191 O\n0.528467 0.936029 0.410809 O\n0.971533 0.936029 0.910809 O\n0.471533 0.063971 0.589191 O\n0.573014 0.137375 0.082729 O\n0.073014 0.862625 0.417271 O\n0.426986 0.862625 0.917271 O\n0.926986 0.137375 0.582729 O\n0.303699 0.101783 0.939161 O\n0.803699 0.898217 0.560839 O\n0.696301 0.898217 0.060839 O\n0.196301 0.101783 0.439161 O\n0.063099 0.636366 0.875335 O\n0.563099 0.363634 0.624665 O\n0.936901 0.363634 0.124665 O\n0.436901 0.636366 0.375335 O\n0.793668 0.615072 0.899177 O\n0.293668 0.384928 0.600823 O\n0.206332 0.384928 0.100823 O\n0.706332 0.615072 0.399177 O\n0.480603 0.400555 0.943393 O\n0.980603 0.599445 0.556607 O\n0.519397 0.599445 0.056607 O\n0.019397 0.400555 0.443393 O\n0.932862 0.343906 0.974240 O\n0.432862 0.656094 0.525760 O\n0.067138 0.656094 0.025760 O\n0.567138 0.343906 0.474240 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mg",
"H",
"S",
"O"
],
"chemical_system": "H-Mg-O-S",
"density": 1.8850179475061193,
"density_atomic": 0.07681149034366441,
"volume": 833.2086737759654,
"volume_molar": 7.840156118643412,
"formula_full": "Mg4 H16 S8 O36",
"formula_reduced": "MgH4S2O9",
"formula_anonymous": "AB2C4D9",
"energy": -376.59976587000006,
"energy_per_atom": -5.884371341718751,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -351.86776587,
"band_gap": 4.3876,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.3e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:37.013000Z",
"spacegroup": 14
},
{
"id": "mp-1214207",
"created_at": "2022-09-04T14:41:57.158067Z",
"structure_string": "C8 Cl24\n1.0\n6.649382 0.000000 0.000000\n0.000000 10.551708 0.000000\n0.000000 0.000000 11.889427\nC Cl\n8 24\ndirect\n0.786639 0.750000 0.611124 C\n0.213361 0.250000 0.388876 C\n0.286639 0.250000 0.888876 C\n0.713361 0.750000 0.111124 C\n0.020838 0.750000 0.640343 C\n0.979162 0.250000 0.359657 C\n0.520838 0.250000 0.859657 C\n0.479162 0.750000 0.140343 C\n0.081545 0.612630 0.719949 Cl\n0.918455 0.387370 0.280051 Cl\n0.581545 0.387370 0.780051 Cl\n0.918455 0.112630 0.280051 Cl\n0.418455 0.612630 0.219949 Cl\n0.081545 0.887370 0.719949 Cl\n0.418455 0.887370 0.219949 Cl\n0.581545 0.112630 0.780051 Cl\n0.726867 0.612460 0.531444 Cl\n0.273133 0.387540 0.468556 Cl\n0.226867 0.387540 0.968556 Cl\n0.273133 0.112460 0.468556 Cl\n0.773133 0.612460 0.031444 Cl\n0.726867 0.887540 0.531444 Cl\n0.773133 0.887540 0.031444 Cl\n0.226867 0.112460 0.968556 Cl\n0.162726 0.750000 0.513373 Cl\n0.837274 0.250000 0.486627 Cl\n0.662726 0.250000 0.986627 Cl\n0.337274 0.750000 0.013373 Cl\n0.644775 0.750000 0.737641 Cl\n0.355225 0.250000 0.262359 Cl\n0.144775 0.250000 0.762359 Cl\n0.855225 0.750000 0.237641 Cl\n",
"nsites": 32,
"nelements": 2,
"elements": [
"C",
"Cl"
],
"chemical_system": "C-Cl",
"density": 1.8850143421322216,
"density_atomic": 0.03836056594504162,
"volume": 834.1899868173407,
"volume_molar": 15.698779753739283,
"formula_full": "C8 Cl24",
"formula_reduced": "CCl3",
"formula_anonymous": "AB3",
"energy": -136.86381648,
"energy_per_atom": -4.276994265,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -122.12781648,
"band_gap": 4.7139,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.608000Z",
"spacegroup": 62
},
{
"id": "mp-1216211",
"created_at": "2022-09-04T14:41:17.397941Z",
"structure_string": "Zn3 Co2 C12 N12\n1.0\n7.308061 0.000000 0.000000\n0.000000 7.308061 0.000000\n0.000000 0.000000 10.330989\nZn Co C N\n3 2 12 12\ndirect\n0.500000 0.000000 0.253936 Zn\n0.000000 0.500000 0.746064 Zn\n0.500000 0.500000 0.000000 Zn\n0.500000 0.000000 0.749365 Co\n0.000000 0.500000 0.250635 Co\n0.500000 0.000000 0.930337 C\n0.000000 0.500000 0.431971 C\n0.181289 0.318896 0.250323 C\n0.681104 0.818711 0.749677 C\n0.818711 0.318896 0.250323 C\n0.318896 0.818711 0.749677 C\n0.500000 0.000000 0.568029 C\n0.000000 0.500000 0.069663 C\n0.818711 0.681104 0.250323 C\n0.318896 0.181289 0.749677 C\n0.181289 0.681104 0.250323 C\n0.681104 0.181289 0.749677 C\n0.500000 0.000000 0.043738 N\n0.000000 0.500000 0.544886 N\n0.296034 0.207557 0.247422 N\n0.792443 0.703966 0.752578 N\n0.703966 0.207557 0.247422 N\n0.207557 0.703966 0.752578 N\n0.500000 0.000000 0.455114 N\n0.000000 0.500000 0.956262 N\n0.703966 0.792443 0.247422 N\n0.207557 0.296034 0.752578 N\n0.296034 0.792443 0.247422 N\n0.792443 0.296034 0.752578 N\n",
"nsites": 29,
"nelements": 4,
"elements": [
"Zn",
"Co",
"C",
"N"
],
"chemical_system": "C-Co-N-Zn",
"density": 1.8848934323018192,
"density_atomic": 0.052559566102502314,
"volume": 551.7549354087863,
"volume_molar": 11.457744434677307,
"formula_full": "Zn3 Co2 C12 N12",
"formula_reduced": "Zn3Co2(CN)12",
"formula_anonymous": "A2B3C12D12",
"energy": -220.47864128,
"energy_per_atom": -7.602711768275862,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -216.14664128,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0026775,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.829000Z",
"spacegroup": 115
},
{
"id": "mp-695955",
"created_at": "2022-09-04T14:39:17.400366Z",
"structure_string": "P6 H22 N8 O18\n1.0\n8.034132 0.000000 0.000000\n0.552835 8.241631 0.000000\n2.158495 1.606405 8.090349\nP H N O\n6 22 8 18\ndirect\n0.159594 0.711743 0.537066 P\n0.840406 0.288257 0.462934 P\n0.692922 0.995825 0.694038 P\n0.307078 0.004175 0.305962 P\n0.961373 0.811607 0.848017 P\n0.038627 0.188393 0.151983 P\n0.923040 0.742913 0.340941 H\n0.076960 0.257087 0.659059 H\n0.166609 0.252917 0.829241 H\n0.833391 0.747083 0.170759 H\n0.188428 0.084934 0.739080 H\n0.811572 0.915066 0.260920 H\n0.444358 0.235369 0.655370 H\n0.555642 0.764631 0.344630 H\n0.332496 0.417116 0.588882 H\n0.667504 0.582884 0.411118 H\n0.641542 0.753261 0.513675 H\n0.358458 0.246739 0.486325 H\n0.432183 0.782453 0.048266 H\n0.567817 0.217547 0.951734 H\n0.285628 0.766175 0.940558 H\n0.714372 0.233825 0.059442 H\n0.484997 0.674416 0.893328 H\n0.515003 0.325584 0.106672 H\n0.746572 0.413210 0.788260 H\n0.253428 0.586790 0.211740 H\n0.739446 0.512200 0.941301 H\n0.260554 0.487800 0.058699 H\n0.184223 0.214946 0.712573 N\n0.815777 0.785054 0.287427 N\n0.658091 0.715959 0.397961 N\n0.341909 0.284041 0.602039 N\n0.385970 0.703277 0.988822 N\n0.614030 0.296723 0.011178 N\n0.666883 0.447329 0.891855 N\n0.333117 0.552671 0.108145 N\n0.212525 0.907278 0.490598 O\n0.787475 0.092722 0.509402 O\n0.000343 0.712204 0.697404 O\n0.999657 0.287796 0.302596 O\n0.850886 0.971820 0.783670 O\n0.149114 0.028180 0.216330 O\n0.693135 0.390187 0.414416 O\n0.306865 0.609813 0.585584 O\n0.087255 0.670603 0.404279 O\n0.912745 0.329397 0.595721 O\n0.636964 0.833024 0.675995 O\n0.363036 0.166976 0.324005 O\n0.562717 0.110516 0.778653 O\n0.437283 0.889484 0.221347 O\n0.875731 0.120474 0.136737 O\n0.124269 0.879526 0.863263 O\n0.849140 0.702575 0.994409 O\n0.150860 0.297425 0.005591 O\n",
"nsites": 54,
"nelements": 4,
"elements": [
"P",
"H",
"N",
"O"
],
"chemical_system": "H-N-O-P",
"density": 1.8848473541182587,
"density_atomic": 0.10080321283841899,
"volume": 535.6972112243932,
"volume_molar": 5.9741555754310145,
"formula_full": "P6 H22 N8 O18",
"formula_reduced": "P3H11N4O9",
"formula_anonymous": "A3B4C9D11",
"energy": -338.13775239,
"energy_per_atom": -6.261810229444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -322.88375239,
"band_gap": 5.1567,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0042577,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:44.982000Z",
"spacegroup": 2
},
{
"id": "mp-559493",
"created_at": "2022-09-04T14:43:56.079051Z",
"structure_string": "Ti8 P8 Cl56 O8\n1.0\n13.034221 0.000000 0.000000\n0.000000 13.162022 0.000000\n0.000000 0.000000 14.091866\nTi P Cl O\n8 8 56 8\ndirect\n0.936857 0.865646 0.000775 Ti\n0.063143 0.365646 0.499225 Ti\n0.063143 0.134354 0.999225 Ti\n0.563143 0.134354 0.500775 Ti\n0.936857 0.634354 0.500775 Ti\n0.563143 0.365646 0.000775 Ti\n0.436857 0.865646 0.499225 Ti\n0.436857 0.634354 0.999225 Ti\n0.684789 0.066790 0.716469 P\n0.184789 0.433210 0.283531 P\n0.815211 0.566790 0.716469 P\n0.815211 0.933210 0.216469 P\n0.684789 0.433210 0.216469 P\n0.315211 0.566790 0.783531 P\n0.184789 0.066790 0.783531 P\n0.315211 0.933210 0.283531 P\n0.229020 0.170422 0.023570 Cl\n0.772974 0.186293 0.743095 Cl\n0.880084 0.970099 0.338978 Cl\n0.399592 0.047927 0.541984 Cl\n0.781292 0.954773 0.684967 Cl\n0.770980 0.670422 0.476430 Cl\n0.100408 0.547927 0.541984 Cl\n0.119916 0.470099 0.161022 Cl\n0.490229 0.720962 0.431592 Cl\n0.509771 0.279038 0.568408 Cl\n0.509659 0.169529 0.353916 Cl\n0.490229 0.779038 0.931592 Cl\n0.772974 0.313707 0.243095 Cl\n0.009771 0.220962 0.431592 Cl\n0.119916 0.029901 0.661022 Cl\n0.270980 0.829578 0.523570 Cl\n0.990341 0.830471 0.853916 Cl\n0.218708 0.045227 0.315033 Cl\n0.009659 0.330471 0.646084 Cl\n0.729020 0.329578 0.976430 Cl\n0.509659 0.330471 0.853916 Cl\n0.600408 0.952073 0.458016 Cl\n0.270980 0.670422 0.023570 Cl\n0.227026 0.813707 0.256905 Cl\n0.281292 0.954773 0.815033 Cl\n0.990229 0.779038 0.568408 Cl\n0.218708 0.454773 0.815033 Cl\n0.229020 0.329578 0.523570 Cl\n0.899592 0.047927 0.958016 Cl\n0.227026 0.686293 0.756905 Cl\n0.100408 0.952073 0.041984 Cl\n0.770980 0.829578 0.976430 Cl\n0.718708 0.454773 0.684967 Cl\n0.781292 0.545227 0.184967 Cl\n0.380084 0.529901 0.661022 Cl\n0.490341 0.669529 0.146084 Cl\n0.718708 0.045227 0.184967 Cl\n0.880084 0.529901 0.838978 Cl\n0.281292 0.545227 0.315033 Cl\n0.729020 0.170422 0.476430 Cl\n0.619916 0.470099 0.338978 Cl\n0.990341 0.669529 0.353916 Cl\n0.600408 0.547927 0.958016 Cl\n0.380084 0.970099 0.161022 Cl\n0.490341 0.830471 0.646084 Cl\n0.009659 0.169529 0.146084 Cl\n0.009771 0.279038 0.931592 Cl\n0.727026 0.686293 0.743095 Cl\n0.509771 0.220962 0.068408 Cl\n0.990229 0.720962 0.068408 Cl\n0.272974 0.313707 0.256905 Cl\n0.899592 0.452073 0.458016 Cl\n0.272974 0.186293 0.756905 Cl\n0.727026 0.813707 0.243095 Cl\n0.399592 0.452073 0.041984 Cl\n0.619916 0.029901 0.838978 Cl\n0.893819 0.915313 0.141919 O\n0.606181 0.084687 0.641919 O\n0.106181 0.084687 0.858081 O\n0.893819 0.584687 0.641919 O\n0.606181 0.415313 0.141919 O\n0.393819 0.584687 0.858081 O\n0.106181 0.415313 0.358081 O\n0.393819 0.915313 0.358081 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Ti",
"P",
"Cl",
"O"
],
"chemical_system": "Cl-O-P-Ti",
"density": 1.8848254605377772,
"density_atomic": 0.033091296997830276,
"volume": 2417.554077896839,
"volume_molar": 18.19856369000846,
"formula_full": "Ti8 P8 Cl56 O8",
"formula_reduced": "TiPCl7O",
"formula_anonymous": "ABCD7",
"energy": -396.62913646999993,
"energy_per_atom": -4.9578642058749995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -356.74913646999994,
"band_gap": 2.6085000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001644,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:20.330000Z",
"spacegroup": 61
},
{
"id": "mp-754712",
"created_at": "2022-09-04T14:40:03.071368Z",
"structure_string": "N4 Cl4 O12\n1.0\n4.107239 0.000000 0.000000\n0.000000 6.996504 0.000000\n0.000000 0.000000 11.951562\nN Cl O\n4 4 12\ndirect\n0.164773 0.988725 0.535644 N\n0.335227 0.011275 0.035644 N\n0.664773 0.511275 0.464356 N\n0.835227 0.488725 0.964356 N\n0.216925 0.956367 0.758167 Cl\n0.283075 0.043633 0.258167 Cl\n0.716925 0.543633 0.241833 Cl\n0.783075 0.456367 0.741833 Cl\n0.022111 0.928727 0.453616 O\n0.032065 0.885859 0.639783 O\n0.124683 0.894338 0.048634 O\n0.375317 0.105662 0.548634 O\n0.467935 0.114141 0.139783 O\n0.477889 0.071273 0.953616 O\n0.522111 0.571273 0.546384 O\n0.532065 0.614141 0.360217 O\n0.624683 0.605662 0.951366 O\n0.875317 0.394338 0.451366 O\n0.967935 0.385859 0.860217 O\n0.977889 0.428727 0.046384 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"N",
"Cl",
"O"
],
"chemical_system": "Cl-N-O",
"density": 1.8848222815288678,
"density_atomic": 0.0582336839336459,
"volume": 343.4438395274616,
"volume_molar": 10.341335723946127,
"formula_full": "N4 Cl4 O12",
"formula_reduced": "NClO3",
"formula_anonymous": "ABC3",
"energy": -110.55475626,
"energy_per_atom": -5.527737813,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -102.31075626,
"band_gap": 2.943,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008339,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.072000Z",
"spacegroup": 19
},
{
"id": "mp-1100164",
"created_at": "2022-09-04T14:46:12.157463Z",
"structure_string": "Rb1 Mg6 B1\n1.0\n3.225964 -7.401439 0.000000\n3.225964 7.401439 0.000000\n0.000000 0.000000 4.466686\nRb Mg B\n1 6 1\ndirect\n0.794000 0.206000 0.500000 Rb\n0.280753 0.163617 0.500000 Mg\n0.836383 0.719247 0.500000 Mg\n0.210164 0.358507 0.000000 Mg\n0.641493 0.789836 0.000000 Mg\n0.612054 0.387946 0.000000 Mg\n0.171601 0.828399 0.000000 Mg\n0.453555 0.546445 0.500000 B\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Rb",
"Mg",
"B"
],
"chemical_system": "B-Mg-Rb",
"density": 1.8848143202366026,
"density_atomic": 0.03750583918255286,
"volume": 213.3001200442804,
"volume_molar": 16.056541837894425,
"formula_full": "Rb1 Mg6 B1",
"formula_reduced": "RbMg6B",
"formula_anonymous": "ABC6",
"energy": -13.75993488,
"energy_per_atom": -1.71999186,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.75993488,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0039632,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:27.924000Z",
"spacegroup": 38
}
]
}