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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy&page=1725",
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"results": [
{
"id": "mp-1111107",
"created_at": "2022-09-04T14:44:04.561967Z",
"structure_string": "K2 Li1 Ti1 F6\n1.0\n0.000000 4.098163 4.098163\n4.098163 0.000000 4.098163\n4.098163 4.098163 0.000000\nK Li Ti F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Ti\n0.243265 0.243265 0.756735 F\n0.243265 0.756735 0.756735 F\n0.756735 0.756735 0.243265 F\n0.243265 0.756735 0.243265 F\n0.756735 0.243265 0.756735 F\n0.756735 0.243265 0.243265 F\n",
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"F"
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"chemical_system": "F-K-Li-Ti",
"density": 2.979474091774128,
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"volume": 137.6568031819992,
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"formula_full": "K2 Li1 Ti1 F6",
"formula_reduced": "K2LiTiF6",
"formula_anonymous": "ABC2D6",
"energy": -56.92630284,
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"spacegroup": 225
},
{
"id": "mp-1208463",
"created_at": "2022-09-04T14:44:04.589039Z",
"structure_string": "Tb16 Cd4 Ir4\n1.0\n0.000000 6.855015 6.855015\n6.855015 0.000000 6.855015\n6.855015 6.855015 0.000000\nTb Cd Ir\n16 4 4\ndirect\n0.598948 0.598948 0.598948 Tb\n0.598948 0.598948 0.203157 Tb\n0.598948 0.203157 0.598948 Tb\n0.203157 0.598948 0.598948 Tb\n0.060816 0.439184 0.439184 Tb\n0.439184 0.060816 0.060816 Tb\n0.439184 0.060816 0.439184 Tb\n0.060816 0.439184 0.060816 Tb\n0.439184 0.439184 0.060816 Tb\n0.060816 0.060816 0.439184 Tb\n0.187228 0.812772 0.812772 Tb\n0.812772 0.187228 0.187228 Tb\n0.812772 0.187228 0.812772 Tb\n0.187228 0.812772 0.187228 Tb\n0.812772 0.812772 0.187228 Tb\n0.187228 0.187228 0.812772 Tb\n0.831203 0.831203 0.831203 Cd\n0.831203 0.831203 0.506392 Cd\n0.831203 0.506392 0.831203 Cd\n0.506392 0.831203 0.831203 Cd\n0.391933 0.391933 0.391933 Ir\n0.391933 0.391933 0.824201 Ir\n0.391933 0.824201 0.391933 Ir\n0.824201 0.391933 0.391933 Ir\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Tb",
"Cd",
"Ir"
],
"chemical_system": "Cd-Ir-Tb",
"density": 9.694688953105098,
"density_atomic": 0.03725255098066175,
"volume": 644.2511819515042,
"volume_molar": 16.16571376045138,
"formula_full": "Tb16 Cd4 Ir4",
"formula_reduced": "Tb4CdIr",
"formula_anonymous": "ABC4",
"energy": -125.6378771,
"energy_per_atom": -5.2349115458333335,
"energy_above_hull": null,
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"energy_uncorrected": -125.6378771,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0160421,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:32.457000Z",
"spacegroup": 216
},
{
"id": "mp-1097495",
"created_at": "2022-09-04T14:44:04.610466Z",
"structure_string": "Re1 Mo1 W2\n1.0\n-4.600031 5.447795 7.705908\n4.600031 -5.447795 7.705908\n4.600031 5.447795 -7.705908\nRe Mo W\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Re\n0.000000 0.000000 0.000000 Mo\n0.000000 0.249068 0.249068 W\n0.000000 0.750932 0.750932 W\n",
"nsites": 4,
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"elements": [
"Re",
"Mo",
"W"
],
"chemical_system": "Mo-Re-W",
"density": 1.3969521272413898,
"density_atomic": 0.0051783889239051676,
"volume": 772.4410156863012,
"volume_molar": 116.29371313150683,
"formula_full": "Re1 Mo1 W2",
"formula_reduced": "ReMoW2",
"formula_anonymous": "ABC2",
"energy": -28.83529759,
"energy_per_atom": -7.2088243975,
"energy_above_hull": null,
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"energy_uncorrected": -28.83529759,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.3345085,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:32.693000Z",
"spacegroup": 71
},
{
"id": "mp-752453",
"created_at": "2022-09-04T14:44:04.625572Z",
"structure_string": "Sm8 Ti4 O20\n1.0\n3.696599 0.000000 0.000000\n0.000000 7.630321 0.000000\n0.000000 0.000000 15.897039\nSm Ti O\n8 4 20\ndirect\n0.250000 0.122475 0.079134 Sm\n0.250000 0.140976 0.738703 Sm\n0.750000 0.359024 0.238703 Sm\n0.750000 0.377525 0.579134 Sm\n0.250000 0.622475 0.420866 Sm\n0.250000 0.640976 0.761297 Sm\n0.750000 0.859024 0.261297 Sm\n0.750000 0.877525 0.920866 Sm\n0.250000 0.124050 0.422113 Ti\n0.750000 0.375950 0.922113 Ti\n0.250000 0.624050 0.077887 Ti\n0.750000 0.875950 0.577887 Ti\n0.750000 0.090134 0.171485 O\n0.750000 0.088078 0.453511 O\n0.750000 0.101642 0.648139 O\n0.750000 0.156396 0.990652 O\n0.250000 0.255032 0.324091 O\n0.750000 0.244968 0.824091 O\n0.250000 0.343604 0.490652 O\n0.250000 0.398358 0.148139 O\n0.250000 0.411922 0.953511 O\n0.250000 0.409866 0.671485 O\n0.750000 0.590134 0.328515 O\n0.750000 0.588078 0.046489 O\n0.750000 0.601642 0.851861 O\n0.750000 0.656396 0.509348 O\n0.250000 0.755032 0.175909 O\n0.750000 0.744968 0.675909 O\n0.250000 0.843604 0.009348 O\n0.250000 0.898358 0.351861 O\n0.250000 0.911922 0.546489 O\n0.250000 0.909866 0.828515 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Sm",
"Ti",
"O"
],
"chemical_system": "O-Sm-Ti",
"density": 6.348683145801588,
"density_atomic": 0.07136554525202836,
"volume": 448.3956492869434,
"volume_molar": 8.438442863054897,
"formula_full": "Sm8 Ti4 O20",
"formula_reduced": "Sm2TiO5",
"formula_anonymous": "AB2C5",
"energy": -288.38210807,
"energy_per_atom": -9.0119408771875,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -274.64210807,
"band_gap": 2.7385,
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"total_magnetization": 0.0002081,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:26.449000Z",
"spacegroup": 62
},
{
"id": "mp-1229162",
"created_at": "2022-09-04T14:44:04.457024Z",
"structure_string": "Ba1 Cr10 S16\n1.0\n6.947510 0.000000 0.000000\n1.727762 8.988357 0.000000\n3.454483 2.200222 8.363536\nBa Cr S\n1 10 16\ndirect\n0.000000 0.000000 0.000000 Ba\n0.840511 0.683345 0.475951 Cr\n0.342422 0.682204 0.473393 Cr\n0.657578 0.317796 0.526607 Cr\n0.159489 0.316655 0.524049 Cr\n0.815763 0.408829 0.164395 Cr\n0.316768 0.403030 0.163938 Cr\n0.683232 0.596970 0.836062 Cr\n0.184237 0.591171 0.835605 Cr\n0.500000 0.000000 0.500000 Cr\n0.000000 0.000000 0.500000 Cr\n0.787890 0.151025 0.347686 S\n0.287435 0.151632 0.349119 S\n0.712565 0.848368 0.650881 S\n0.212110 0.848975 0.652314 S\n0.958589 0.474113 0.344094 S\n0.460135 0.474384 0.343994 S\n0.539865 0.525616 0.656006 S\n0.041411 0.525887 0.655906 S\n0.630138 0.827740 0.327119 S\n0.127152 0.827281 0.327627 S\n0.872848 0.172719 0.672373 S\n0.369862 0.172260 0.672881 S\n0.338707 0.654862 0.992152 S\n0.843810 0.658135 0.990392 S\n0.156190 0.341865 0.009608 S\n0.661293 0.345138 0.007848 S\n",
"nsites": 27,
"nelements": 3,
"elements": [
"Ba",
"Cr",
"S"
],
"chemical_system": "Ba-Cr-S",
"density": 3.7209794238488794,
"density_atomic": 0.05169688072976872,
"volume": 522.2752247110441,
"volume_molar": 11.648944143224213,
"formula_full": "Ba1 Cr10 S16",
"formula_reduced": "Ba(Cr5S8)2",
"formula_anonymous": "AB10C16",
"energy": -195.22680632,
"energy_per_atom": -7.230622456296296,
"energy_above_hull": null,
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"energy_uncorrected": -187.17880632,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:27.161000Z",
"spacegroup": 2
},
{
"id": "mp-768687",
"created_at": "2022-09-04T14:44:04.502762Z",
"structure_string": "Li8 Cr6 Fe2 O16\n1.0\n5.125079 0.000000 0.000000\n1.690005 5.634933 0.000000\n2.530777 2.309837 10.036540\nLi Cr Fe O\n8 6 2 16\ndirect\n0.996994 0.313703 0.625628 Li\n0.002154 0.936420 0.874832 Li\n0.003006 0.686297 0.374372 Li\n0.997846 0.063580 0.125168 Li\n0.000136 0.811320 0.625875 Li\n0.000686 0.438545 0.873743 Li\n0.999864 0.188680 0.374125 Li\n0.999314 0.561455 0.126257 Li\n0.499978 0.124885 0.750183 Cr\n0.500000 0.500000 0.500000 Cr\n0.500022 0.875115 0.249817 Cr\n0.499978 0.251902 0.000037 Cr\n0.500000 0.000000 0.500000 Cr\n0.500022 0.748098 0.999963 Cr\n0.500041 0.625056 0.749929 Fe\n0.499959 0.374944 0.250071 Fe\n0.275390 0.709332 0.186555 O\n0.723815 0.533882 0.313547 O\n0.276185 0.466118 0.686453 O\n0.724610 0.290668 0.813445 O\n0.726536 0.911103 0.064274 O\n0.273464 0.088897 0.935726 O\n0.273342 0.838888 0.435448 O\n0.724688 0.660333 0.566775 O\n0.275960 0.216466 0.186406 O\n0.724426 0.040390 0.313440 O\n0.275574 0.959610 0.686560 O\n0.724040 0.783534 0.813594 O\n0.275105 0.589666 0.933021 O\n0.275312 0.339667 0.433225 O\n0.724895 0.410334 0.066979 O\n0.726658 0.161112 0.564552 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-Li-O",
"density": 4.211845136774164,
"density_atomic": 0.1104019229194974,
"volume": 289.85002392878323,
"volume_molar": 5.454742635589065,
"formula_full": "Li8 Cr6 Fe2 O16",
"formula_reduced": "Li4Cr3FeO8",
"formula_anonymous": "AB3C4D8",
"energy": -242.12442269,
"energy_per_atom": -7.5663882090625,
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"updated_at": "2021-11-28T01:36:26.619000Z",
"spacegroup": 2
},
{
"id": "mp-1223917",
"created_at": "2022-09-04T14:44:04.520278Z",
"structure_string": "K2 Ca1 Mg5 Si8 H2 O24\n1.0\n5.339454 0.000000 0.000000\n-2.645431 9.963003 0.000000\n-1.346989 -4.979438 9.159980\nK Ca Mg Si H O\n2 1 5 8 2 24\ndirect\n0.487143 0.509922 0.002744 K\n0.214839 0.714966 0.430214 K\n0.777594 0.277665 0.556052 Ca\n0.410763 0.910969 0.821205 Mg\n0.588405 0.088711 0.176660 Mg\n0.818165 0.818157 0.636254 Mg\n0.178737 0.178836 0.357440 Mg\n0.999557 0.999513 0.998213 Mg\n0.300467 0.113022 0.659165 Si\n0.637222 0.449442 0.342162 Si\n0.705123 0.893129 0.342424 Si\n0.358615 0.546357 0.658840 Si\n0.880684 0.185441 0.829413 Si\n0.046326 0.352046 0.167876 Si\n0.121298 0.815940 0.167805 Si\n0.948530 0.644135 0.829427 Si\n0.446081 0.200586 0.000986 H\n0.554356 0.801165 0.000940 H\n0.020999 0.325463 0.999094 O\n0.978707 0.673217 0.999125 O\n0.801258 0.022200 0.826390 O\n0.974785 0.193313 0.174230 O\n0.199655 0.980945 0.174122 O\n0.025376 0.804383 0.826523 O\n0.103579 0.212933 0.738500 O\n0.362650 0.461038 0.253981 O\n0.890930 0.793212 0.253825 O\n0.634692 0.526070 0.738739 O\n0.220443 0.956215 0.669149 O\n0.561921 0.286606 0.345996 O\n0.783737 0.059552 0.345996 O\n0.448378 0.713218 0.669127 O\n0.621583 0.222853 0.768889 O\n0.835585 0.441102 0.226141 O\n0.390662 0.784948 0.225764 O\n0.148161 0.546583 0.769459 O\n0.388927 0.103801 0.001876 O\n0.613780 0.898846 0.001939 O\n0.324400 0.123109 0.512010 O\n0.780680 0.599916 0.494609 O\n0.713147 0.894518 0.494506 O\n0.187060 0.388956 0.512187 O\n",
"nsites": 42,
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"elements": [
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"Mg",
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"H",
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],
"chemical_system": "Ca-H-K-Mg-O-Si",
"density": 2.898238763656363,
"density_atomic": 0.08619213819342493,
"volume": 487.2834214385915,
"volume_molar": 6.986879414089524,
"formula_full": "K2 Ca1 Mg5 Si8 H2 O24",
"formula_reduced": "K2CaMg5Si8(HO12)2",
"formula_anonymous": "AB2C2D5E8F24",
"energy": -310.08295132,
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"updated_at": "2021-11-28T01:36:24.841000Z",
"spacegroup": 1
},
{
"id": "mp-31516",
"created_at": "2022-09-04T14:44:04.574210Z",
"structure_string": "Co2 Re4 O16\n1.0\n5.805542 -0.013539 -0.002039\n-0.023941 10.032232 0.008029\n-0.002161 0.005178 6.732656\nCo Re O\n2 4 16\ndirect\n0.499993 0.499999 0.999999 Co\n0.000004 0.000004 0.999999 Co\n0.999770 0.332904 0.265241 Re\n0.499099 0.833779 0.264829 Re\n0.500916 0.166223 0.735171 Re\n0.000242 0.667118 0.734762 Re\n0.500295 0.166952 0.477454 O\n0.000468 0.667005 0.477311 O\n0.999521 0.332989 0.522712 O\n0.499713 0.833038 0.522537 O\n0.744337 0.080342 0.821466 O\n0.244861 0.582555 0.822211 O\n0.994245 0.167590 0.178714 O\n0.492007 0.668804 0.177425 O\n0.249861 0.413422 0.178365 O\n0.749629 0.913712 0.178095 O\n0.755126 0.417444 0.177794 O\n0.255675 0.919653 0.178523 O\n0.507994 0.331195 0.822565 O\n0.005754 0.832425 0.821293 O\n0.250367 0.086276 0.821894 O\n0.750124 0.586571 0.821640 O\n",
"nsites": 22,
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"elements": [
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"Re",
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],
"chemical_system": "Co-O-Re",
"density": 4.737320856182402,
"density_atomic": 0.0561046232409764,
"volume": 392.12454748171535,
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"formula_full": "Co2 Re4 O16",
"formula_reduced": "Co(ReO4)2",
"formula_anonymous": "AB2C8",
"energy": -188.00555848,
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"updated_at": "2021-11-28T01:36:26.120000Z",
"spacegroup": 164
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{
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