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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy&page=12136",
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"results": [
{
"id": "mp-1258448",
"created_at": "2022-09-04T14:48:18.163695Z",
"structure_string": "Mg8 Si14\n1.0\n15.860966 -0.024157 4.039612\n-0.005934 3.771893 0.000941\n0.258062 0.001701 6.731580\nMg Si\n8 14\ndirect\n0.927615 0.071464 0.872267 Mg\n0.514227 0.068530 0.766142 Mg\n0.364443 0.567012 0.995357 Mg\n0.663784 0.569317 0.482724 Mg\n0.842176 0.071163 0.361782 Mg\n0.190716 0.567288 0.285555 Mg\n0.424923 0.567034 0.509930 Mg\n0.583060 0.568251 0.042054 Mg\n0.945428 0.576122 0.503128 Si\n0.003362 0.566556 0.098571 Si\n0.092316 0.066935 0.123887 Si\n0.056473 0.063973 0.505512 Si\n0.558382 0.067600 0.359961 Si\n0.448661 0.067653 0.184443 Si\n0.247373 0.565795 0.676313 Si\n0.798595 0.571218 0.096271 Si\n0.699269 0.069112 0.758757 Si\n0.095185 0.563889 0.697032 Si\n0.241462 0.066202 0.923947 Si\n0.801271 0.571518 0.724343 Si\n0.701825 0.069652 0.130276 Si\n0.303045 0.067439 0.398082 Si\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "Mg-Si",
"density": 2.4468904909291216,
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"volume": 398.78948367202986,
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"formula_full": "Mg8 Si14",
"formula_reduced": "Mg4Si7",
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"energy": -84.78263926,
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"updated_at": "2021-11-28T01:38:46.968000Z",
"spacegroup": 6
},
{
"id": "mp-1177013",
"created_at": "2022-09-04T14:48:18.167104Z",
"structure_string": "Li12 Mn2 V6 P12 O48\n1.0\n9.830624 0.000000 0.000000\n0.481708 9.827291 0.000000\n0.543347 0.864856 9.811988\nLi Mn V P O\n12 2 6 12 48\ndirect\n0.238936 0.509194 0.984450 Li\n0.386725 0.256753 0.009562 Li\n0.460477 0.570010 0.785460 Li\n0.174693 0.733220 0.774221 Li\n0.617254 0.979280 0.749266 Li\n0.821893 0.744137 0.624361 Li\n0.755664 0.012540 0.495529 Li\n0.538962 0.220655 0.436006 Li\n0.976986 0.922655 0.300547 Li\n0.823915 0.228405 0.263046 Li\n0.179160 0.379429 0.245810 Li\n0.014611 0.695258 0.076195 Li\n0.781697 0.262812 0.969794 Mn\n0.722480 0.745466 0.021186 Mn\n0.999413 0.243280 0.750097 V\n0.218055 0.029020 0.747736 V\n0.002433 0.462794 0.532610 V\n0.500935 0.534146 0.469682 V\n0.281651 0.967783 0.250821 V\n0.507338 0.749601 0.251510 V\n0.400296 0.822819 0.951382 P\n0.907945 0.942269 0.824995 P\n0.927443 0.547066 0.840260 P\n0.301330 0.343368 0.682921 P\n0.699626 0.316129 0.656653 P\n0.429853 0.838810 0.555509 P\n0.071791 0.153304 0.446512 P\n0.807174 0.681965 0.351762 P\n0.198823 0.652629 0.316472 P\n0.572039 0.444052 0.168178 P\n0.591537 0.059902 0.180334 P\n0.094398 0.173889 0.051404 P\n0.882427 0.871348 0.967948 O\n0.553316 0.828605 0.911766 O\n0.789269 0.604450 0.888794 O\n0.328351 0.957478 0.895901 O\n0.336382 0.695599 0.905655 O\n0.924453 0.384434 0.873593 O\n0.052486 0.596494 0.906047 O\n0.123360 0.162373 0.892511 O\n0.878452 0.101506 0.829675 O\n0.668980 0.308005 0.813402 O\n0.061133 0.906464 0.783480 O\n0.346585 0.406943 0.808410 O\n0.812425 0.903050 0.717794 O\n0.943574 0.583688 0.681950 O\n0.330847 0.186740 0.688680 O\n0.140218 0.375951 0.674101 O\n0.292567 0.880565 0.625797 O\n0.552661 0.912835 0.590738 O\n0.860644 0.323138 0.620672 O\n0.634212 0.454322 0.600468 O\n0.447351 0.679299 0.593038 O\n0.653310 0.191510 0.592672 O\n0.078613 0.122618 0.605360 O\n0.366379 0.403120 0.546244 O\n0.846042 0.804037 0.426378 O\n0.139589 0.593219 0.453257 O\n0.861178 0.543155 0.414988 O\n0.417983 0.867228 0.392359 O\n0.642901 0.674697 0.378879 O\n0.942500 0.095590 0.396857 O\n0.071052 0.312187 0.409114 O\n0.204952 0.089109 0.385084 O\n0.362189 0.630418 0.327438 O\n0.158913 0.808371 0.295871 O\n0.549317 0.408638 0.326747 O\n0.653327 0.111697 0.304408 O\n0.846029 0.700899 0.199227 O\n0.618521 0.897755 0.188501 O\n0.160136 0.579926 0.193861 O\n0.433407 0.089739 0.177606 O\n0.574826 0.608272 0.139087 O\n0.376166 0.825342 0.114572 O\n0.713575 0.382837 0.129007 O\n0.939355 0.203020 0.088648 O\n0.453540 0.403067 0.091661 O\n0.131150 0.034157 0.126944 O\n0.184601 0.288299 0.085001 O\n0.655226 0.117974 0.042740 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.870229285612208,
"density_atomic": 0.08439526412195346,
"volume": 947.9204885762051,
"volume_molar": 7.135638264367349,
"formula_full": "Li12 Mn2 V6 P12 O48",
"formula_reduced": "Li6MnV3(PO4)6",
"formula_anonymous": "AB3C6D6E24",
"energy": -610.18315317,
"energy_per_atom": -7.627289414624999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -563.67115317,
"band_gap": 0.4025999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:08.313000Z",
"spacegroup": 1
},
{
"id": "mp-1030459",
"created_at": "2022-09-04T14:48:18.184502Z",
"structure_string": "Te4 Mo4 Se2 S2\n1.0\n1.698943 -2.942655 0.000000\n1.698943 2.942655 0.000000\n0.000000 0.000000 38.625527\nTe Mo Se S\n4 4 2 2\ndirect\n0.000000 0.000000 0.705965 Te\n0.333333 0.666667 0.045447 Te\n0.333333 0.666667 0.142424 Te\n0.000000 0.000000 0.609104 Te\n0.000000 0.000000 0.093915 Mo\n0.000000 0.000000 0.469664 Mo\n0.333333 0.666667 0.281807 Mo\n0.333333 0.666667 0.657550 Mo\n0.333333 0.666667 0.427023 Se\n0.333333 0.666667 0.512265 Se\n0.000000 0.000000 0.320653 S\n0.000000 0.000000 0.242931 S\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Te",
"Mo",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-Te",
"density": 4.799239645176454,
"density_atomic": 0.031071246479654764,
"volume": 386.209159901503,
"volume_molar": 19.381716031068322,
"formula_full": "Te4 Mo4 Se2 S2",
"formula_reduced": "Te2Mo2SeS",
"formula_anonymous": "ABC2D2",
"energy": -80.46332881000001,
"energy_per_atom": -6.705277400833334,
"energy_above_hull": null,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:39:00.866000Z",
"spacegroup": 156
},
{
"id": "mp-1202254",
"created_at": "2022-09-04T14:48:18.187559Z",
"structure_string": "Ho6 Ge26 Os8\n1.0\n9.057093 0.000000 0.000000\n0.000000 9.057093 0.000000\n0.000000 0.000000 9.057093\nHo Ge Os\n6 26 8\ndirect\n0.000000 0.500000 0.750000 Ho\n0.500000 0.250000 0.000000 Ho\n0.750000 0.000000 0.500000 Ho\n0.000000 0.500000 0.250000 Ho\n0.500000 0.750000 0.000000 Ho\n0.250000 0.000000 0.500000 Ho\n0.500000 0.500000 0.500000 Ge\n0.000000 0.000000 0.000000 Ge\n0.800966 0.354424 0.500000 Ge\n0.645576 0.500000 0.800966 Ge\n0.500000 0.199034 0.645576 Ge\n0.199034 0.645576 0.500000 Ge\n0.354424 0.500000 0.199034 Ge\n0.500000 0.800966 0.354424 Ge\n0.800966 0.645576 0.500000 Ge\n0.645576 0.500000 0.199034 Ge\n0.199034 0.354424 0.500000 Ge\n0.354424 0.500000 0.800966 Ge\n0.500000 0.800966 0.645576 Ge\n0.500000 0.199034 0.354424 Ge\n0.300966 0.000000 0.854424 Ge\n0.145576 0.300966 0.000000 Ge\n0.000000 0.145576 0.699034 Ge\n0.699034 0.000000 0.145576 Ge\n0.854424 0.699034 0.000000 Ge\n0.000000 0.854424 0.300966 Ge\n0.300966 0.000000 0.145576 Ge\n0.145576 0.699034 0.000000 Ge\n0.699034 0.000000 0.854424 Ge\n0.854424 0.300966 0.000000 Ge\n0.000000 0.145576 0.300966 Ge\n0.000000 0.854424 0.699034 Ge\n0.750000 0.250000 0.750000 Os\n0.250000 0.750000 0.250000 Os\n0.750000 0.750000 0.250000 Os\n0.250000 0.250000 0.750000 Os\n0.250000 0.750000 0.750000 Os\n0.750000 0.250000 0.250000 Os\n0.250000 0.250000 0.250000 Os\n0.750000 0.750000 0.750000 Os\n",
"nsites": 40,
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"elements": [
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"Ge",
"Os"
],
"chemical_system": "Ge-Ho-Os",
"density": 9.834253614166064,
"density_atomic": 0.05383856921223787,
"volume": 742.9617945884738,
"volume_molar": 11.185551265784989,
"formula_full": "Ho6 Ge26 Os8",
"formula_reduced": "Ho3Ge13Os4",
"formula_anonymous": "A3B4C13",
"energy": -250.87857951,
"energy_per_atom": -6.27196448775,
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"updated_at": "2021-11-28T01:39:03.444000Z",
"spacegroup": 223
},
{
"id": "mp-755176",
"created_at": "2022-09-04T14:48:18.191319Z",
"structure_string": "Ni4 Te4 O16\n1.0\n-1.731863 4.333864 2.646618\n0.001570 -3.226036 5.285017\n8.519783 2.549784 5.179401\nNi Te O\n4 4 16\ndirect\n0.250446 0.874864 0.749949 Ni\n0.749561 0.625154 0.250052 Ni\n0.249989 0.374917 0.749846 Ni\n0.749933 0.125051 0.250197 Ni\n0.249947 0.375026 0.249961 Te\n0.249921 0.875044 0.249969 Te\n0.750078 0.124978 0.750031 Te\n0.750111 0.624958 0.750023 Te\n0.407027 0.577562 0.844792 O\n0.407041 0.077661 0.844789 O\n0.906961 0.327713 0.344878 O\n0.906975 0.827613 0.344877 O\n0.093046 0.172291 0.655118 O\n0.093030 0.672385 0.655124 O\n0.592979 0.922440 0.155204 O\n0.592964 0.422337 0.155212 O\n0.354313 0.068959 0.362119 O\n0.354360 0.568982 0.362086 O\n0.854419 0.818949 0.862077 O\n0.854427 0.318946 0.862081 O\n0.145579 0.681056 0.137918 O\n0.145570 0.181053 0.137913 O\n0.645683 0.431039 0.637876 O\n0.645638 0.931024 0.637908 O\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Ni-O-Te",
"density": 5.193029049137061,
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"volume": 320.13530414388487,
"volume_molar": 8.032916099166192,
"formula_full": "Ni4 Te4 O16",
"formula_reduced": "NiTeO4",
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"energy": -146.35874651,
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"total_magnetization": 4e-06,
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"updated_at": "2021-11-28T01:39:01.483000Z",
"spacegroup": 10
},
{
"id": "mp-1073910",
"created_at": "2022-09-04T14:48:18.199013Z",
"structure_string": "Mg12 Si10\n1.0\n4.260885 0.000000 0.000000\n-0.113735 7.204540 0.000000\n-0.273760 -3.346393 13.862158\nMg Si\n12 10\ndirect\n0.418968 0.550077 0.053945 Mg\n0.460984 0.240047 0.444586 Mg\n0.911553 0.742227 0.746848 Mg\n0.434913 0.010059 0.220601 Mg\n0.437617 0.532574 0.292193 Mg\n0.396142 0.397336 0.786560 Mg\n0.014747 0.021922 0.592595 Mg\n0.955399 0.587034 0.473327 Mg\n0.926178 0.320482 0.144993 Mg\n0.409644 0.813006 0.902337 Mg\n0.895510 0.178243 0.897770 Mg\n0.919612 0.894031 0.056992 Mg\n0.445861 0.861977 0.441000 Si\n0.513023 0.823661 0.607534 Si\n0.906205 0.571396 0.908604 Si\n0.924378 0.711081 0.199602 Si\n0.947156 0.264179 0.324683 Si\n0.414888 0.512155 0.611474 Si\n0.913176 0.372864 0.624221 Si\n0.950473 0.933431 0.357455 Si\n0.416539 0.143400 0.042377 Si\n0.390601 0.015162 0.766683 Si\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "Mg-Si",
"density": 2.23408170856325,
"density_atomic": 0.05169943136949931,
"volume": 425.53659522412386,
"volume_molar": 11.648369431685534,
"formula_full": "Mg12 Si10",
"formula_reduced": "Mg6Si5",
"formula_anonymous": "A5B6",
"energy": -72.72937112000001,
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"updated_at": "2021-11-28T01:38:51.027000Z",
"spacegroup": 1
},
{
"id": "mp-760051",
"created_at": "2022-09-04T14:48:18.201241Z",
"structure_string": "Mn12 O4 F24\n1.0\n-4.832111 -0.016264 -0.030848\n-0.032598 -10.233577 -0.130009\n-2.132705 -4.935516 10.315172\nMn O F\n12 4 24\ndirect\n0.983164 0.012229 0.981370 Mn\n0.963791 0.161012 0.208797 Mn\n0.832641 0.815711 0.351029 Mn\n0.512855 0.510205 0.973428 Mn\n0.579703 0.872930 0.786230 Mn\n0.673911 0.687917 0.643339 Mn\n0.680969 0.467664 0.518471 Mn\n0.277729 0.984005 0.498023 Mn\n0.371477 0.669314 0.190072 Mn\n0.113910 0.368870 0.797981 Mn\n0.151276 0.186658 0.653009 Mn\n0.317189 0.322793 0.333968 Mn\n0.588241 0.676090 0.492796 O\n0.475542 0.852990 0.641648 O\n0.345396 0.342177 0.657971 O\n0.133059 0.153264 0.347877 O\n0.866718 0.200995 0.790049 F\n0.896054 0.513577 0.655663 F\n0.948177 0.027643 0.642843 F\n0.743444 0.902650 0.911916 F\n0.845261 0.404840 0.919308 F\n0.988997 0.331090 0.492619 F\n0.823181 0.705255 0.780290 F\n0.673444 0.291140 0.236122 F\n0.776630 0.118608 0.094680 F\n0.622891 0.976651 0.361239 F\n0.645909 0.603695 0.091534 F\n0.517949 0.473437 0.360968 F\n0.621455 0.793933 0.212872 F\n0.251922 0.197422 0.923358 F\n0.385930 0.521592 0.792187 F\n0.326440 0.026945 0.786473 F\n0.324851 0.702378 0.913370 F\n0.439059 0.172169 0.509232 F\n0.238451 0.331566 0.091516 F\n0.148514 0.505397 0.213888 F\n0.075722 0.664618 0.340791 F\n0.028069 0.825497 0.500338 F\n0.181125 0.834376 0.077239 F\n0.111412 0.967850 0.234383 F\n",
"nsites": 40,
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"elements": [
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],
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"volume": 513.8418879167058,
"volume_molar": 7.736070443546364,
"formula_full": "Mn12 O4 F24",
"formula_reduced": "Mn3OF6",
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"energy": -281.06503709000003,
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{
"id": "mp-1723",
"created_at": "2022-09-04T14:48:18.202676Z",
"structure_string": "U1 Al3\n1.0\n4.259557 0.000000 0.000000\n0.000000 4.259557 0.000000\n0.000000 0.000000 4.259557\nU Al\n1 3\ndirect\n0.000000 0.000000 0.000000 U\n0.000000 0.500000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n",
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],
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"formula_full": "U1 Al3",
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"energy": -23.03375706,
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{
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],
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{
"id": "mp-935922",
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"formula_full": "Ni5 P4 O16",
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{
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"created_at": "2022-09-04T14:48:18.214569Z",
"structure_string": "Yb1 Ga4\n1.0\n-2.171972 2.171972 5.352062\n2.171972 -2.171972 5.352062\n2.171972 2.171972 -5.352062\nYb Ga\n1 4\ndirect\n0.000000 0.000000 0.000000 Yb\n0.614356 0.614356 0.000000 Ga\n0.750000 0.250000 0.500000 Ga\n0.250000 0.750000 0.500000 Ga\n0.385644 0.385644 0.000000 Ga\n",
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"density": 7.430749474060268,
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"volume": 100.99260432159531,
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"formula_full": "Yb1 Ga4",
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"formula_anonymous": "AB4",
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"updated_at": "2021-11-28T01:38:55.487000Z",
"spacegroup": 139
},
{
"id": "mp-28805",
"created_at": "2022-09-04T14:48:18.216286Z",
"structure_string": "Tl4 Pt10 S12\n1.0\n7.092458 0.000000 0.000000\n0.000000 7.043923 0.000000\n0.000000 5.505280 11.224536\nTl Pt S\n4 10 12\ndirect\n0.212644 0.661198 0.454463 Tl\n0.712644 0.338802 0.045537 Tl\n0.787356 0.338802 0.545537 Tl\n0.287356 0.661198 0.954463 Tl\n0.688860 0.499828 0.244879 Pt\n0.188860 0.500172 0.255121 Pt\n0.928016 0.000424 0.267134 Pt\n0.428016 0.999576 0.232866 Pt\n0.071984 0.999576 0.732866 Pt\n0.571984 0.000424 0.767134 Pt\n0.000000 0.000000 0.000000 Pt\n0.500000 0.000000 0.500000 Pt\n0.311140 0.500172 0.755121 Pt\n0.811140 0.499828 0.744879 Pt\n0.158605 0.151271 0.113418 S\n0.658605 0.848729 0.386582 S\n0.841395 0.848729 0.886582 S\n0.341395 0.151271 0.613418 S\n0.064001 0.257880 0.806949 S\n0.564001 0.742120 0.693051 S\n0.941222 0.258263 0.334856 S\n0.441222 0.741737 0.165144 S\n0.058778 0.741737 0.665144 S\n0.558778 0.258263 0.834856 S\n0.435999 0.257880 0.306949 S\n0.935999 0.742120 0.193051 S\n",
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"volume": 560.763541317632,
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"formula_full": "Tl4 Pt10 S12",
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]
}