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=10240",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=decomposes_to&page=10238",
"results": [
{
"id": "mp-1245492",
"created_at": "2022-09-04T14:45:38.232322Z",
"structure_string": "Mn2 C4 N4\n1.0\n6.117806 0.000000 0.000000\n0.000000 6.117806 0.000000\n0.000000 0.000000 6.117806\nMn C N\n2 4 4\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.803732 0.803732 0.196268 C\n0.803732 0.196268 0.803732 C\n0.196268 0.803732 0.803732 C\n0.196268 0.196268 0.196268 C\n0.693157 0.693157 0.306843 N\n0.693157 0.306843 0.693157 N\n0.306843 0.693157 0.693157 N\n0.306843 0.306843 0.306843 N\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Mn",
"C",
"N"
],
"chemical_system": "C-Mn-N",
"density": 1.5515491443501623,
"density_atomic": 0.04367298703966975,
"volume": 228.97449150699583,
"volume_molar": 13.789166183045534,
"formula_full": "Mn2 C4 N4",
"formula_reduced": "Mn(CN)2",
"formula_anonymous": "AB2C2",
"energy": -87.00283728000001,
"energy_per_atom": -8.700283728,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.55883728,
"band_gap": 1.5421,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9993775,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:07.771000Z",
"spacegroup": 215
},
{
"id": "mp-1120789",
"created_at": "2022-09-04T14:45:38.245440Z",
"structure_string": "K24 Sn8 S28\n1.0\n9.818525 0.000000 0.000000\n0.000000 13.303606 0.000000\n0.000000 0.000000 14.638826\nK Sn S\n24 8 28\ndirect\n0.972911 0.839439 0.186920 K\n0.527089 0.160561 0.686920 K\n0.027089 0.339439 0.313080 K\n0.472911 0.660561 0.813080 K\n0.720393 0.858672 0.936454 K\n0.779607 0.141328 0.436454 K\n0.279607 0.358672 0.563546 K\n0.220393 0.641328 0.063546 K\n0.754189 0.891124 0.633103 K\n0.745811 0.108876 0.133103 K\n0.245811 0.391124 0.866897 K\n0.254189 0.608876 0.366897 K\n0.561297 0.817804 0.384094 K\n0.938703 0.182196 0.884094 K\n0.438703 0.317804 0.115906 K\n0.061297 0.682196 0.615906 K\n0.644898 0.654153 0.137412 K\n0.855102 0.345847 0.637412 K\n0.355102 0.154153 0.362588 K\n0.144898 0.845847 0.862588 K\n0.638800 0.570237 0.585418 K\n0.861200 0.429763 0.085418 K\n0.361200 0.070237 0.914582 K\n0.138800 0.929763 0.414582 K\n0.924075 0.607679 0.857153 Sn\n0.575925 0.392321 0.357153 Sn\n0.075925 0.107679 0.642847 Sn\n0.424075 0.892321 0.142847 Sn\n0.877432 0.608738 0.381932 Sn\n0.622568 0.391262 0.881932 Sn\n0.122568 0.108738 0.118068 Sn\n0.377432 0.891262 0.618068 Sn\n0.626077 0.576539 0.361150 S\n0.873923 0.423461 0.861150 S\n0.373923 0.076539 0.138850 S\n0.126077 0.923461 0.638850 S\n0.972077 0.591581 0.233045 S\n0.527923 0.408419 0.733045 S\n0.027923 0.091581 0.266955 S\n0.472077 0.908419 0.766955 S\n0.516483 0.505969 0.987822 S\n0.983517 0.494031 0.487822 S\n0.483517 0.005969 0.512178 S\n0.016483 0.994031 0.012178 S\n0.658067 0.891462 0.186358 S\n0.841933 0.108538 0.686358 S\n0.341933 0.391462 0.313642 S\n0.158067 0.608538 0.813642 S\n0.784027 0.696729 0.750689 S\n0.715973 0.303271 0.250689 S\n0.215973 0.196729 0.749311 S\n0.284027 0.803271 0.249311 S\n0.906735 0.675926 0.007741 S\n0.593265 0.324074 0.507741 S\n0.093265 0.175926 0.492259 S\n0.406735 0.824074 0.992259 S\n0.881293 0.776124 0.443346 S\n0.618707 0.223876 0.943346 S\n0.118707 0.276124 0.056654 S\n0.381293 0.723876 0.556654 S\n",
"nsites": 60,
"nelements": 3,
"elements": [
"K",
"Sn",
"S"
],
"chemical_system": "K-S-Sn",
"density": 2.419281403682395,
"density_atomic": 0.03137829755946156,
"volume": 1912.1496278216052,
"volume_molar": 19.192057021538865,
"formula_full": "K24 Sn8 S28",
"formula_reduced": "K6Sn2S7",
"formula_anonymous": "A2B6C7",
"energy": -248.55326355,
"energy_per_atom": -4.1425543925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -234.46926355,
"band_gap": 2.1272,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.47e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:59.747000Z",
"spacegroup": 19
},
{
"id": "mp-1209800",
"created_at": "2022-09-04T14:45:38.266893Z",
"structure_string": "Rb16 Zn8 Ge8 O32\n1.0\n0.000000 -5.795980 0.000000\n-11.555375 0.000000 0.000000\n0.000000 0.000000 -16.392722\nRb Zn Ge O\n16 8 8 32\ndirect\n0.966820 0.768211 0.629354 Rb\n0.033180 0.231789 0.129354 Rb\n0.033180 0.268211 0.629354 Rb\n0.966820 0.731789 0.129354 Rb\n0.986487 0.505067 0.755255 Rb\n0.013513 0.494933 0.255255 Rb\n0.013513 0.005067 0.755255 Rb\n0.986487 0.994933 0.255255 Rb\n0.463666 0.735168 0.999951 Rb\n0.536334 0.264832 0.499951 Rb\n0.536334 0.235168 0.999951 Rb\n0.463666 0.764832 0.499951 Rb\n0.492222 0.989990 0.875875 Rb\n0.507778 0.010010 0.375875 Rb\n0.507778 0.489990 0.875875 Rb\n0.492222 0.510010 0.375875 Rb\n0.981852 0.983970 0.004335 Zn\n0.018148 0.016030 0.504335 Zn\n0.018148 0.483970 0.004335 Zn\n0.981852 0.516030 0.504335 Zn\n0.487696 0.760734 0.751277 Zn\n0.512304 0.239266 0.251277 Zn\n0.512304 0.260734 0.751277 Zn\n0.487696 0.739266 0.251277 Zn\n0.479263 0.513268 0.625950 Ge\n0.520737 0.486732 0.125950 Ge\n0.520737 0.013268 0.625950 Ge\n0.479263 0.986732 0.125950 Ge\n0.989333 0.733031 0.880095 Ge\n0.010667 0.266969 0.380095 Ge\n0.010667 0.233031 0.880095 Ge\n0.989333 0.766969 0.380095 Ge\n0.419214 0.658086 0.658363 O\n0.580786 0.341914 0.158363 O\n0.580786 0.158086 0.658363 O\n0.419214 0.841914 0.158363 O\n0.740380 0.699181 0.820680 O\n0.259620 0.300819 0.320680 O\n0.259620 0.199181 0.820680 O\n0.740380 0.800819 0.320680 O\n0.900980 0.400409 0.418141 O\n0.099020 0.599591 0.918141 O\n0.099020 0.900409 0.418141 O\n0.900980 0.099591 0.918141 O\n0.777199 0.491761 0.600808 O\n0.222801 0.508239 0.100808 O\n0.222801 0.991761 0.600808 O\n0.777199 0.008239 0.100808 O\n0.790912 0.297779 0.818728 O\n0.209088 0.702221 0.318728 O\n0.209088 0.797779 0.818728 O\n0.790912 0.202221 0.318728 O\n0.692129 0.988004 0.537030 O\n0.307871 0.011996 0.037030 O\n0.307871 0.488004 0.537030 O\n0.692129 0.511996 0.037030 O\n0.914719 0.824903 0.963565 O\n0.085281 0.175097 0.463565 O\n0.085281 0.324903 0.963565 O\n0.914719 0.675097 0.463565 O\n0.593466 0.913724 0.705891 O\n0.406534 0.086276 0.205891 O\n0.406534 0.413724 0.705891 O\n0.593466 0.586276 0.205891 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Rb",
"Zn",
"Ge",
"O"
],
"chemical_system": "Ge-O-Rb-Zn",
"density": 4.512998557671298,
"density_atomic": 0.058293210932565995,
"volume": 1097.8980052074273,
"volume_molar": 10.330775511691156,
"formula_full": "Rb16 Zn8 Ge8 O32",
"formula_reduced": "Rb2ZnGeO4",
"formula_anonymous": "ABC2D4",
"energy": -349.46153368999995,
"energy_per_atom": -5.460336463906249,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -327.47753369,
"band_gap": 2.8121,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016872,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:11.864000Z",
"spacegroup": 29
},
{
"id": "mp-9848",
"created_at": "2022-09-04T14:45:38.523555Z",
"structure_string": "Pr2 P10\n1.0\n9.632730 0.000000 0.000000\n0.000000 5.082169 0.000000\n0.000000 1.144145 5.374323\nPr P\n2 10\ndirect\n0.250000 0.991330 0.348489 Pr\n0.750000 0.008670 0.651511 Pr\n0.250000 0.708259 0.901168 P\n0.750000 0.291741 0.098832 P\n0.409736 0.385424 0.951739 P\n0.909736 0.614576 0.048261 P\n0.590264 0.614576 0.048261 P\n0.090264 0.385424 0.951739 P\n0.469997 0.294538 0.597600 P\n0.969997 0.705462 0.402400 P\n0.530003 0.705462 0.402400 P\n0.030003 0.294538 0.597600 P\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Pr",
"P"
],
"chemical_system": "P-Pr",
"density": 3.7335368784010567,
"density_atomic": 0.045609886511222934,
"volume": 263.10085198408103,
"volume_molar": 13.20358637270051,
"formula_full": "Pr2 P10",
"formula_reduced": "PrP5",
"formula_anonymous": "AB5",
"energy": -70.08333362,
"energy_per_atom": -5.840277801666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.08333362,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0019985,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:03.218000Z",
"spacegroup": 11
},
{
"id": "mp-1176195",
"created_at": "2022-09-04T14:45:38.578128Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.966518 0.000000 0.000000\n1.456859 6.291049 0.000000\n0.808468 0.274969 15.391402\nLi Mn Co O\n9 2 5 16\ndirect\n0.924504 0.127203 0.806429 Li\n0.179897 0.620662 0.560778 Li\n0.440105 0.122082 0.313966 Li\n0.555111 0.891301 0.685196 Li\n0.822851 0.369764 0.436716 Li\n0.064282 0.878754 0.188600 Li\n0.693693 0.619227 0.064134 Li\n0.319310 0.374691 0.939611 Li\n0.898469 0.239377 0.628804 Li\n0.990500 0.001605 0.001710 Mn\n0.256377 0.487125 0.745146 Mn\n0.504840 0.009079 0.504442 Co\n0.744059 0.503554 0.250727 Co\n0.122835 0.749533 0.376214 Co\n0.381414 0.253826 0.127323 Co\n0.609578 0.757648 0.872550 Co\n0.420971 0.056179 0.910050 O\n0.744032 0.554862 0.667124 O\n0.954454 0.039004 0.409366 O\n0.089995 0.794844 0.785489 O\n0.361717 0.280241 0.524026 O\n0.565931 0.797471 0.284552 O\n0.243185 0.547207 0.159561 O\n0.817693 0.302814 0.036249 O\n0.402937 0.204811 0.720490 O\n0.675664 0.711513 0.466112 O\n0.937414 0.205956 0.217569 O\n0.071871 0.936269 0.584455 O\n0.258005 0.457033 0.342333 O\n0.551933 0.954716 0.095107 O\n0.144195 0.699902 0.963184 O\n0.752180 0.451748 0.831986 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.179651171539534,
"density_atomic": 0.1114042453738413,
"volume": 287.24219523786553,
"volume_molar": 5.405665412293212,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.08077029,
"energy_per_atom": -6.5025240715625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.56277029,
"band_gap": 0.2616,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9995689,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:05.680000Z",
"spacegroup": 1
},
{
"id": "mp-1224406",
"created_at": "2022-09-04T14:45:38.582451Z",
"structure_string": "K4 Fe10 Se10\n1.0\n-4.155174 4.155174 7.623196\n4.155174 -4.155174 7.623196\n4.155174 4.155174 -7.623196\nK Fe Se\n4 10 10\ndirect\n0.379616 0.806954 0.186570 K\n0.806954 0.620384 0.427337 K\n0.193046 0.379616 0.572663 K\n0.620384 0.193046 0.813430 K\n0.947623 0.649665 0.098719 Fe\n0.350335 0.449054 0.297958 Fe\n0.750000 0.250000 0.500000 Fe\n0.151097 0.052377 0.702042 Fe\n0.550946 0.848903 0.901281 Fe\n0.649665 0.550946 0.702042 Fe\n0.052377 0.350335 0.901281 Fe\n0.449054 0.151097 0.098719 Fe\n0.848903 0.947623 0.297958 Fe\n0.250000 0.750000 0.500000 Fe\n0.955434 0.555459 0.798180 Se\n0.360168 0.360168 0.000000 Se\n0.757278 0.157254 0.201820 Se\n0.157254 0.955434 0.399975 Se\n0.555459 0.757278 0.600025 Se\n0.639832 0.639832 0.000000 Se\n0.044566 0.444541 0.201820 Se\n0.444541 0.242722 0.399975 Se\n0.842746 0.044566 0.600025 Se\n0.242722 0.842746 0.798180 Se\n",
"nsites": 24,
"nelements": 3,
"elements": [
"K",
"Fe",
"Se"
],
"chemical_system": "Fe-K-Se",
"density": 4.745143887784882,
"density_atomic": 0.045586445954600784,
"volume": 526.4722769548964,
"volume_molar": 13.21037565858371,
"formula_full": "K4 Fe10 Se10",
"formula_reduced": "K2(FeSe)5",
"formula_anonymous": "A2B5C5",
"energy": -139.78081529,
"energy_per_atom": -5.824200637083333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -135.06081529,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.1849985,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:04.295000Z",
"spacegroup": 87
},
{
"id": "mp-732341",
"created_at": "2022-09-04T14:45:38.219955Z",
"structure_string": "Pb14 Cl4 O16\n1.0\n20.327408 0.000000 0.000000\n0.000000 5.973509 0.000000\n0.000000 2.837322 6.604021\nPb Cl O\n14 4 16\ndirect\n0.002618 0.688671 0.346473 Pb\n0.502618 0.311329 0.653527 Pb\n0.971793 0.331568 0.046564 Pb\n0.471793 0.668432 0.953436 Pb\n0.127469 0.856105 0.997264 Pb\n0.627469 0.143895 0.002736 Pb\n0.133538 0.157139 0.369171 Pb\n0.633538 0.842861 0.630829 Pb\n0.848821 0.197119 0.457683 Pb\n0.348821 0.802881 0.542317 Pb\n0.839837 0.831680 0.155094 Pb\n0.339837 0.168320 0.844906 Pb\n0.771575 0.440561 0.797275 Pb\n0.271575 0.559439 0.202725 Pb\n0.934498 0.975683 0.805232 Cl\n0.434498 0.024317 0.194768 Cl\n0.070267 0.537200 0.668804 Cl\n0.570267 0.462800 0.331196 Cl\n0.927948 0.955843 0.298825 O\n0.427948 0.044157 0.701175 O\n0.926897 0.471493 0.286933 O\n0.426897 0.528507 0.713067 O\n0.063841 0.517033 0.193662 O\n0.563841 0.482967 0.806338 O\n0.063436 0.016469 0.181486 O\n0.563436 0.983531 0.818514 O\n0.708777 0.674900 0.864688 O\n0.208777 0.325100 0.135312 O\n0.698380 0.211824 0.756797 O\n0.198380 0.788176 0.243203 O\n0.826331 0.261065 0.067807 O\n0.326331 0.738935 0.932193 O\n0.820475 0.550986 0.517483 O\n0.320475 0.449014 0.482517 O\n",
"nsites": 34,
"nelements": 3,
"elements": [
"Pb",
"Cl",
"O"
],
"chemical_system": "Cl-O-Pb",
"density": 6.830603808981878,
"density_atomic": 0.04239932522154462,
"volume": 801.8995543524212,
"volume_molar": 14.203388210857502,
"formula_full": "Pb14 Cl4 O16",
"formula_reduced": "Pb7(ClO4)2",
"formula_anonymous": "A2B7C8",
"energy": -184.20763043,
"energy_per_atom": -5.417871483235294,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -170.75963043,
"band_gap": 0.4493999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001939,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:18.064000Z",
"spacegroup": 4
},
{
"id": "mp-1208862",
"created_at": "2022-09-04T14:45:38.325328Z",
"structure_string": "Sm4 Mg4 B20 O40\n1.0\n7.682532 0.000000 0.000000\n0.000000 8.707369 0.000000\n0.000000 8.203545 9.457238\nSm Mg B O\n4 4 20 40\ndirect\n0.186622 0.947829 0.237707 Sm\n0.813378 0.052171 0.762293 Sm\n0.686622 0.052171 0.262293 Sm\n0.313378 0.947829 0.737707 Sm\n0.909344 0.523136 0.373593 Mg\n0.090656 0.476864 0.626407 Mg\n0.409344 0.476864 0.126407 Mg\n0.590656 0.523136 0.873593 Mg\n0.826343 0.910318 0.105366 B\n0.173657 0.089682 0.894634 B\n0.326343 0.089682 0.394634 B\n0.673657 0.910318 0.605366 B\n0.577455 0.655467 0.260008 B\n0.422545 0.344533 0.739992 B\n0.077455 0.344533 0.239992 B\n0.922545 0.655467 0.760008 B\n0.813869 0.480003 0.087567 B\n0.186131 0.519997 0.912433 B\n0.313869 0.519997 0.412433 B\n0.686131 0.480003 0.587567 B\n0.467440 0.723627 0.555774 B\n0.532560 0.276373 0.444226 B\n0.967440 0.276373 0.944226 B\n0.032560 0.723627 0.055774 B\n0.598088 0.844111 0.998869 B\n0.401912 0.155889 0.001131 B\n0.098088 0.155889 0.501131 B\n0.901912 0.844111 0.498869 B\n0.914676 0.315619 0.192776 O\n0.085324 0.684381 0.807224 O\n0.414676 0.684381 0.307224 O\n0.585324 0.315619 0.692776 O\n0.875161 0.674875 0.009944 O\n0.124839 0.325125 0.990056 O\n0.375161 0.325125 0.490056 O\n0.624839 0.674875 0.509944 O\n0.391605 0.908677 0.418876 O\n0.608395 0.091323 0.581124 O\n0.891605 0.091323 0.081124 O\n0.108395 0.908677 0.918876 O\n0.712231 0.799619 0.232539 O\n0.287769 0.200381 0.767461 O\n0.212231 0.200381 0.267461 O\n0.787769 0.799619 0.732539 O\n0.652182 0.428474 0.071487 O\n0.347818 0.571526 0.928513 O\n0.152182 0.571526 0.428513 O\n0.847818 0.428474 0.571487 O\n0.773292 0.971392 0.482719 O\n0.226708 0.028608 0.517281 O\n0.273292 0.028608 0.017281 O\n0.726708 0.971392 0.982719 O\n0.651129 0.450279 0.366139 O\n0.348871 0.549721 0.633861 O\n0.151129 0.549721 0.133861 O\n0.848871 0.450279 0.866139 O\n0.531518 0.686852 0.130250 O\n0.468482 0.313148 0.869750 O\n0.031518 0.313148 0.369750 O\n0.968482 0.686852 0.630250 O\n0.952682 0.878680 0.381020 O\n0.047318 0.121320 0.618980 O\n0.452682 0.121320 0.118980 O\n0.547318 0.878680 0.881020 O\n0.972332 0.765991 0.148291 O\n0.027668 0.234009 0.851709 O\n0.472332 0.234009 0.351709 O\n0.527668 0.765991 0.648291 O\n",
"nsites": 68,
"nelements": 4,
"elements": [
"Sm",
"Mg",
"B",
"O"
],
"chemical_system": "B-Mg-O-Sm",
"density": 4.081160038492894,
"density_atomic": 0.10748633797973281,
"volume": 632.6385406564117,
"volume_molar": 5.602703444167491,
"formula_full": "Sm4 Mg4 B20 O40",
"formula_reduced": "SmMg(BO2)5",
"formula_anonymous": "ABC5D10",
"energy": -567.7420227700001,
"energy_per_atom": -8.349147393676471,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -540.26202277,
"band_gap": 6.005599999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014123,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:03.151000Z",
"spacegroup": 14
},
{
"id": "mp-769512",
"created_at": "2022-09-04T14:45:38.358965Z",
"structure_string": "Li8 Ti8 Mn10 O36\n1.0\n2.910913 0.000000 0.000000\n0.000000 9.126851 0.000000\n0.000000 0.000000 26.238298\nLi Ti Mn O\n8 8 10 36\ndirect\n0.000000 0.196447 0.485012 Li\n0.000000 0.203726 0.683712 Li\n0.000000 0.296274 0.183712 Li\n0.000000 0.303553 0.985012 Li\n0.000000 0.696447 0.014988 Li\n0.000000 0.703726 0.816288 Li\n0.000000 0.796274 0.316288 Li\n0.000000 0.803553 0.514988 Li\n0.000000 0.995106 0.601474 Ti\n0.500000 0.147807 0.307843 Ti\n0.500000 0.352193 0.807843 Ti\n0.000000 0.504894 0.101474 Ti\n0.000000 0.495106 0.898526 Ti\n0.500000 0.647807 0.192157 Ti\n0.500000 0.852193 0.692157 Ti\n0.000000 0.004894 0.398526 Ti\n0.000000 0.000000 0.000000 Mn\n0.000000 0.010718 0.809265 Mn\n0.500000 0.152892 0.085453 Mn\n0.500000 0.347108 0.585453 Mn\n0.000000 0.489282 0.309265 Mn\n0.000000 0.500000 0.500000 Mn\n0.000000 0.510718 0.690735 Mn\n0.500000 0.652892 0.414547 Mn\n0.500000 0.847108 0.914547 Mn\n0.000000 0.989282 0.190735 Mn\n0.000000 0.986415 0.925913 O\n0.000000 0.013585 0.074087 O\n0.500000 0.059902 0.442024 O\n0.500000 0.049165 0.655222 O\n0.500000 0.118201 0.166947 O\n0.000000 0.099302 0.263471 O\n0.500000 0.142781 0.999545 O\n0.500000 0.142798 0.791149 O\n0.000000 0.183467 0.358589 O\n0.000000 0.203537 0.583847 O\n0.000000 0.296463 0.083847 O\n0.000000 0.316533 0.858589 O\n0.500000 0.357202 0.291149 O\n0.500000 0.357219 0.499545 O\n0.000000 0.400698 0.763471 O\n0.500000 0.381799 0.666947 O\n0.500000 0.450835 0.155222 O\n0.500000 0.440098 0.942024 O\n0.000000 0.486415 0.574087 O\n0.000000 0.513585 0.425913 O\n0.500000 0.559902 0.057976 O\n0.500000 0.549165 0.844778 O\n0.500000 0.618201 0.333053 O\n0.000000 0.599302 0.236529 O\n0.500000 0.642781 0.500455 O\n0.500000 0.642798 0.708851 O\n0.000000 0.683467 0.141411 O\n0.000000 0.703537 0.916153 O\n0.000000 0.796463 0.416153 O\n0.000000 0.816533 0.641411 O\n0.500000 0.857202 0.208851 O\n0.500000 0.857219 0.000455 O\n0.000000 0.900698 0.736529 O\n0.500000 0.881799 0.833053 O\n0.500000 0.950835 0.344778 O\n0.500000 0.940098 0.557976 O\n",
"nsites": 62,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O-Ti",
"density": 3.7252103906004868,
"density_atomic": 0.08894178538924193,
"volume": 697.0851746304082,
"volume_molar": 6.770879102150806,
"formula_full": "Li8 Ti8 Mn10 O36",
"formula_reduced": "Li4Ti4Mn5O18",
"formula_anonymous": "A4B4C5D18",
"energy": -509.7706731299999,
"energy_per_atom": -8.222107631129031,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -468.35867313,
"band_gap": 0.2472000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 38.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:04.861000Z",
"spacegroup": 55
},
{
"id": "mp-1207258",
"created_at": "2022-09-04T14:45:38.442896Z",
"structure_string": "Dy2 Te3\n1.0\n9.610718 0.000000 0.000000\n0.000000 9.610718 0.000000\n0.000000 0.000000 35.859001\nDy Te\n2 3\ndirect\n0.500000 0.500000 0.284470 Dy\n0.500000 0.500000 0.715530 Dy\n0.500000 0.500000 0.642296 Te\n0.500000 0.500000 0.357704 Te\n0.500000 0.500000 0.000000 Te\n",
"nsites": 5,
"nelements": 2,
"elements": [
"Dy",
"Te"
],
"chemical_system": "Dy-Te",
"density": 0.35485407830645743,
"density_atomic": 0.001509593959847446,
"volume": 3312.1489175177157,
"volume_molar": 398.9245399874663,
"formula_full": "Dy2 Te3",
"formula_reduced": "Dy2Te3",
"formula_anonymous": "A2B3",
"energy": -12.61873073,
"energy_per_atom": -2.5237461459999997,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.35273073,
"band_gap": 0.0266999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9026843,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:06.775000Z",
"spacegroup": 123
},
{
"id": "mp-1198411",
"created_at": "2022-09-04T14:45:38.450371Z",
"structure_string": "U22 Pb6 O72\n1.0\n6.828969 0.000000 0.000000\n0.000000 8.474555 0.000000\n0.000000 0.000000 28.680483\nU Pb O\n22 6 72\ndirect\n0.321154 0.000000 0.000000 U\n0.678846 0.500000 0.500000 U\n0.248327 0.000000 0.866148 U\n0.248327 0.000000 0.133852 U\n0.751673 0.500000 0.633852 U\n0.751673 0.500000 0.366148 U\n0.772202 0.000000 0.786908 U\n0.772202 0.000000 0.213092 U\n0.227798 0.500000 0.713092 U\n0.227798 0.500000 0.286908 U\n0.779460 0.000000 0.928112 U\n0.779460 0.000000 0.071888 U\n0.220540 0.500000 0.571888 U\n0.220540 0.500000 0.428112 U\n0.223144 0.000000 0.572857 U\n0.223144 0.000000 0.427143 U\n0.776856 0.500000 0.927143 U\n0.776856 0.500000 0.072857 U\n0.227455 0.000000 0.719415 U\n0.227455 0.000000 0.280585 U\n0.772545 0.500000 0.780585 U\n0.772545 0.500000 0.219415 U\n0.763120 0.000000 0.500000 Pb\n0.236880 0.500000 0.000000 Pb\n0.692314 0.000000 0.646297 Pb\n0.692314 0.000000 0.353703 Pb\n0.307686 0.500000 0.853703 Pb\n0.307686 0.500000 0.146297 Pb\n0.322225 0.781506 0.000000 O\n0.322225 0.218494 0.000000 O\n0.677775 0.718494 0.500000 O\n0.677775 0.281506 0.500000 O\n0.244260 0.781074 0.865338 O\n0.244260 0.781074 0.134662 O\n0.244260 0.218926 0.865338 O\n0.244260 0.218926 0.134662 O\n0.755740 0.718926 0.634662 O\n0.755740 0.718926 0.365338 O\n0.755740 0.281074 0.634662 O\n0.755740 0.281074 0.365338 O\n0.222346 0.727578 0.717290 O\n0.222346 0.727578 0.282710 O\n0.222346 0.272422 0.717290 O\n0.222346 0.272422 0.282710 O\n0.777654 0.772422 0.782710 O\n0.777654 0.772422 0.217290 O\n0.777654 0.227578 0.782710 O\n0.777654 0.227578 0.217290 O\n0.222490 0.735395 0.572104 O\n0.222490 0.735395 0.427896 O\n0.222490 0.264605 0.572104 O\n0.222490 0.264605 0.427896 O\n0.777510 0.764605 0.927896 O\n0.777510 0.764605 0.072104 O\n0.777510 0.235395 0.927896 O\n0.777510 0.235395 0.072104 O\n0.083088 0.000000 0.943020 O\n0.083088 0.000000 0.056980 O\n0.916912 0.500000 0.556980 O\n0.916912 0.500000 0.443020 O\n0.140700 0.000000 0.786578 O\n0.140700 0.000000 0.213422 O\n0.859300 0.500000 0.713422 O\n0.859300 0.500000 0.286578 O\n0.283787 0.000000 0.649968 O\n0.283787 0.000000 0.350032 O\n0.716213 0.500000 0.850032 O\n0.716213 0.500000 0.149968 O\n0.151842 0.000000 0.500000 O\n0.848158 0.500000 0.000000 O\n0.690092 0.000000 0.000000 O\n0.309908 0.500000 0.500000 O\n0.907145 0.000000 0.859060 O\n0.907145 0.000000 0.140940 O\n0.092855 0.500000 0.640940 O\n0.092855 0.500000 0.359060 O\n0.937522 0.000000 0.711243 O\n0.937522 0.000000 0.288757 O\n0.062478 0.500000 0.788757 O\n0.062478 0.500000 0.211243 O\n0.949447 0.000000 0.584495 O\n0.949447 0.000000 0.415505 O\n0.050553 0.500000 0.915505 O\n0.050553 0.500000 0.084495 O\n0.465210 0.000000 0.926061 O\n0.465210 0.000000 0.073939 O\n0.534790 0.500000 0.573939 O\n0.534790 0.500000 0.426061 O\n0.530690 0.000000 0.828257 O\n0.530690 0.000000 0.171743 O\n0.469310 0.500000 0.671743 O\n0.469310 0.500000 0.328257 O\n0.516139 0.000000 0.730640 O\n0.516139 0.000000 0.269360 O\n0.483861 0.500000 0.769360 O\n0.483861 0.500000 0.230640 O\n0.498681 0.000000 0.563697 O\n0.498681 0.000000 0.436303 O\n0.501319 0.500000 0.936303 O\n0.501319 0.500000 0.063697 O\n",
"nsites": 100,
"nelements": 3,
"elements": [
"U",
"Pb",
"O"
],
"chemical_system": "O-Pb-U",
"density": 7.6351428126269845,
"density_atomic": 0.06024784194316177,
"volume": 1659.810489051885,
"volume_molar": 9.99561239999489,
"formula_full": "U22 Pb6 O72",
"formula_reduced": "U11(PbO12)3",
"formula_anonymous": "A3B11C36",
"energy": -966.4432749900002,
"energy_per_atom": -9.664432749900001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -916.97927499,
"band_gap": 1.6609999999999996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0729888,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:07.386000Z",
"spacegroup": 59
},
{
"id": "mp-1187508",
"created_at": "2022-09-04T14:45:38.524910Z",
"structure_string": "Tl1 Au3\n1.0\n4.326075 0.000000 0.000000\n0.000000 4.326075 0.000000\n0.000000 0.000000 4.326075\nTl Au\n1 3\ndirect\n0.000000 0.000000 0.000000 Tl\n0.000000 0.500000 0.500000 Au\n0.500000 0.000000 0.500000 Au\n0.500000 0.500000 0.000000 Au\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Tl",
"Au"
],
"chemical_system": "Au-Tl",
"density": 16.3113034437524,
"density_atomic": 0.0494057911393525,
"volume": 80.9621687611017,
"volume_molar": 12.18913941285573,
"formula_full": "Tl1 Au3",
"formula_reduced": "TlAu3",
"formula_anonymous": "AB3",
"energy": -11.74942487,
"energy_per_atom": -2.9373562175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.74942487,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.22e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:07.716000Z",
"spacegroup": 221
}
]
}