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{
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{
"id": "mp-16719",
"created_at": "2022-09-04T14:46:28.416339Z",
"structure_string": "Al12 Tc1\n1.0\n-3.766302 3.766302 3.766302\n3.766302 -3.766302 3.766302\n3.766302 3.766302 -3.766302\nAl Tc\n12 1\ndirect\n0.308023 0.187524 0.495547 Al\n0.812476 0.120498 0.308023 Al\n0.879502 0.691977 0.187524 Al\n0.812476 0.504453 0.691977 Al\n0.120498 0.308023 0.812476 Al\n0.187524 0.879502 0.691977 Al\n0.504453 0.691977 0.812476 Al\n0.495547 0.308023 0.187524 Al\n0.187524 0.495547 0.308023 Al\n0.308023 0.812476 0.120498 Al\n0.691977 0.187524 0.879502 Al\n0.691977 0.812476 0.504453 Al\n0.000000 0.000000 0.000000 Tc\n",
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{
"id": "mp-1180952",
"created_at": "2022-09-04T14:46:28.959008Z",
"structure_string": "K1 Fe3 H6 S2 O14\n1.0\n8.102990 -4.368731 0.000000\n8.102990 4.368731 0.000000\n5.747586 0.000000 7.190933\nK Fe H S O\n1 3 6 2 14\ndirect\n0.000000 0.000000 0.000000 K\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.051312 0.472370 0.472370 H\n0.472370 0.472370 0.051312 H\n0.472370 0.051312 0.472370 H\n0.527630 0.948688 0.527630 H\n0.948688 0.527630 0.527630 H\n0.527630 0.527630 0.948688 H\n0.352545 0.352545 0.352545 S\n0.647455 0.647455 0.647455 S\n0.416833 0.416833 0.416833 O\n0.583167 0.583167 0.583167 O\n0.474977 0.123864 0.123864 O\n0.123864 0.123864 0.474977 O\n0.123864 0.474977 0.123864 O\n0.876136 0.525023 0.876136 O\n0.525023 0.876136 0.876136 O\n0.876136 0.876136 0.525023 O\n0.665751 0.030430 0.030430 O\n0.030430 0.030430 0.665751 O\n0.030430 0.665751 0.030430 O\n0.969570 0.334249 0.969570 O\n0.334249 0.969570 0.969570 O\n0.969570 0.969570 0.334249 O\n",
"nsites": 26,
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"elements": [
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"formula_full": "K1 Fe3 H6 S2 O14",
"formula_reduced": "KFe3H6(SO7)2",
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"updated_at": "2021-11-28T01:37:37.812000Z",
"spacegroup": 166
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{
"id": "mp-1226832",
"created_at": "2022-09-04T14:46:29.005932Z",
"structure_string": "Ce2 U2 C8\n1.0\n0.000000 5.889673 0.000000\n-0.007274 0.000000 4.965031\n5.879630 0.000000 0.008086\nCe U C\n2 2 8\ndirect\n0.500000 0.500000 0.000000 Ce\n0.000000 0.000000 0.000000 Ce\n0.500000 0.000000 0.500000 U\n0.000000 0.500000 0.500000 U\n0.994821 0.500253 0.115218 C\n0.494821 0.999747 0.884782 C\n0.112911 0.000015 0.492905 C\n0.612911 0.499985 0.507095 C\n0.005179 0.499747 0.884782 C\n0.505179 0.000253 0.115218 C\n0.887089 0.999985 0.507095 C\n0.387089 0.500015 0.492905 C\n",
"nsites": 12,
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"elements": [
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"density": 8.232201559410669,
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"volume": 171.93489179107385,
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"formula_full": "Ce2 U2 C8",
"formula_reduced": "CeUC4",
"formula_anonymous": "ABC4",
"energy": -109.81080764,
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},
{
"id": "mp-1215604",
"created_at": "2022-09-04T14:46:28.024526Z",
"structure_string": "Zn3 Cr8 Fe1 Se16\n1.0\n12.403747 -3.739098 0.000000\n12.403747 3.739098 0.000000\n11.276599 0.000000 6.377468\nZn Cr Fe Se\n3 8 1 16\ndirect\n0.187533 0.187533 0.187533 Zn\n0.812504 0.812504 0.812504 Zn\n0.312505 0.312505 0.312505 Zn\n0.999872 0.999872 0.999872 Cr\n0.500061 0.500061 0.500061 Cr\n0.750094 0.250171 0.250171 Cr\n0.249594 0.750035 0.750035 Cr\n0.250171 0.750094 0.250171 Cr\n0.750035 0.249594 0.750035 Cr\n0.250171 0.250171 0.750094 Cr\n0.750035 0.750035 0.249594 Cr\n0.687390 0.687390 0.687390 Fe\n0.119710 0.119710 0.119710 Se\n0.620684 0.620684 0.620684 Se\n0.353036 0.888175 0.888175 Se\n0.848876 0.390700 0.390700 Se\n0.888175 0.353036 0.888175 Se\n0.390700 0.848876 0.390700 Se\n0.888175 0.888175 0.353036 Se\n0.390700 0.390700 0.848876 Se\n0.380176 0.380176 0.380176 Se\n0.880181 0.880181 0.880181 Se\n0.150903 0.609474 0.609474 Se\n0.650878 0.109446 0.109446 Se\n0.609474 0.150903 0.609474 Se\n0.109446 0.650878 0.109446 Se\n0.609474 0.609474 0.150903 Se\n0.109446 0.109446 0.650878 Se\n",
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"elements": [
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"chemical_system": "Cr-Fe-Se-Zn",
"density": 5.421550074206422,
"density_atomic": 0.047332560671777095,
"volume": 591.558952285789,
"volume_molar": 12.723040280368377,
"formula_full": "Zn3 Cr8 Fe1 Se16",
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"formula_anonymous": "AB3C8D16",
"energy": -168.11431012,
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"updated_at": "2021-11-28T01:37:35.433000Z",
"spacegroup": 160
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{
"id": "mp-1208472",
"created_at": "2022-09-04T14:46:28.520113Z",
"structure_string": "Tb3 Co6 Sn5\n1.0\n-4.316603 0.000000 0.000000\n-2.158302 -4.815253 6.161857\n-2.158302 4.815253 6.161857\nTb Co Sn\n3 6 5\ndirect\n0.000000 0.000000 0.000000 Tb\n0.682756 0.317244 0.317244 Tb\n0.317244 0.682756 0.682756 Tb\n0.500000 0.303212 0.696788 Co\n0.500000 0.696788 0.303212 Co\n0.892737 0.833529 0.380997 Co\n0.107263 0.166471 0.619003 Co\n0.892737 0.380997 0.833529 Co\n0.107263 0.619003 0.166471 Co\n0.676532 0.982663 0.664274 Sn\n0.323468 0.017337 0.335726 Sn\n0.676532 0.664274 0.982663 Sn\n0.323468 0.335726 0.017337 Sn\n0.000000 0.500000 0.500000 Sn\n",
"nsites": 14,
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"elements": [
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],
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"density": 9.23067477966585,
"density_atomic": 0.054654409445038035,
"volume": 256.1549954003031,
"volume_molar": 11.018581704841269,
"formula_full": "Tb3 Co6 Sn5",
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"formula_anonymous": "A3B5C6",
"energy": -81.42927802,
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"spacegroup": 71
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{
"id": "mp-1246155",
"created_at": "2022-09-04T14:46:29.535244Z",
"structure_string": "Ca6 Ir6 N10\n1.0\n6.577859 1.106378 0.336324\n0.429033 6.689601 0.515651\n-2.460505 -2.694165 7.318297\nCa Ir N\n6 6 10\ndirect\n0.934840 0.359977 0.610533 Ca\n0.065160 0.640023 0.389467 Ca\n0.644122 0.829688 0.848271 Ca\n0.355878 0.170312 0.151729 Ca\n0.563617 0.652604 0.210942 Ca\n0.436383 0.347396 0.789058 Ca\n0.893404 0.353631 0.970251 Ir\n0.106596 0.646369 0.029749 Ir\n0.716170 0.000462 0.543742 Ir\n0.283830 0.999538 0.456258 Ir\n0.102457 0.835732 0.763054 Ir\n0.897543 0.164268 0.236946 Ir\n0.850844 0.064271 0.804619 N\n0.149156 0.935729 0.195381 N\n0.823669 0.713764 0.596284 N\n0.176331 0.286236 0.403716 N\n0.840088 0.655311 0.100137 N\n0.159912 0.344689 0.899863 N\n0.289102 0.887679 0.641096 N\n0.710898 0.112321 0.358904 N\n0.339788 0.721575 0.934551 N\n0.660212 0.278425 0.065449 N\n",
"nsites": 22,
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"elements": [
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"density": 7.684714078338746,
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"volume": 331.4366981428599,
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"formula_full": "Ca6 Ir6 N10",
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{
"id": "mp-1219869",
"created_at": "2022-09-04T14:46:28.263323Z",
"structure_string": "Pr2 Fe1 Si3\n1.0\n2.029598 -3.515366 0.000000\n2.029598 3.515366 0.000000\n0.000000 0.000000 8.703544\nPr Fe Si\n2 1 3\ndirect\n0.000000 0.000000 0.243271 Pr\n0.000000 0.000000 0.756729 Pr\n0.333333 0.666667 0.000000 Fe\n0.333333 0.666667 0.500000 Si\n0.666667 0.333333 0.000000 Si\n0.666667 0.333333 0.500000 Si\n",
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{
"id": "mp-1208443",
"created_at": "2022-09-04T14:46:37.668671Z",
"structure_string": "Th8 Mg2\n1.0\n-5.729867 -5.729867 0.000000\n-5.729867 0.000000 -5.729867\n0.000000 -5.729867 -5.729867\nTh Mg\n8 2\ndirect\n0.601947 0.601947 0.601947 Th\n0.194159 0.601947 0.601947 Th\n0.601947 0.194159 0.601947 Th\n0.555841 0.148053 0.148053 Th\n0.148053 0.148053 0.148053 Th\n0.601947 0.601947 0.194159 Th\n0.148053 0.555841 0.148053 Th\n0.148053 0.148053 0.555841 Th\n0.000000 0.000000 0.000000 Mg\n0.750000 0.750000 0.750000 Mg\n",
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"formula_full": "Th8 Mg2",
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{
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"created_at": "2022-09-04T14:46:29.221470Z",
"structure_string": "Lu2 Cd1 In1\n1.0\n0.000000 3.683690 3.683690\n3.683690 0.000000 3.683690\n3.683690 3.683690 0.000000\nLu Cd In\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Lu\n0.750000 0.750000 0.750000 Lu\n0.500000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 In\n",
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"formula_full": "Lu2 Cd1 In1",
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{
"id": "mp-1180698",
"created_at": "2022-09-04T14:46:29.456618Z",
"structure_string": "Li1 Co1 C8 N8 O12\n1.0\n4.105966 -7.111741 0.000000\n4.105966 7.111741 0.000000\n0.000000 0.000000 7.261913\nLi Co C N O\n1 1 8 8 12\ndirect\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Co\n0.815731 0.407866 0.369700 C\n0.592134 0.184269 0.369700 C\n0.592134 0.407866 0.369700 C\n0.184269 0.592134 0.630300 C\n0.407866 0.815731 0.630300 C\n0.407866 0.592134 0.630300 C\n0.666667 0.333333 0.517171 C\n0.333333 0.666667 0.482829 C\n0.235337 0.117668 0.842032 N\n0.882332 0.764663 0.842032 N\n0.882332 0.117668 0.842032 N\n0.764663 0.882332 0.157968 N\n0.117668 0.235337 0.157968 N\n0.117668 0.882332 0.157968 N\n0.666667 0.333333 0.228976 N\n0.333333 0.666667 0.771024 N\n0.230865 0.115433 0.671839 O\n0.884567 0.769135 0.671839 O\n0.884567 0.115433 0.671839 O\n0.769135 0.884567 0.328161 O\n0.115433 0.230865 0.328161 O\n0.115433 0.884567 0.328161 O\n0.379414 0.189707 0.934671 O\n0.810293 0.620586 0.934671 O\n0.810293 0.189707 0.934671 O\n0.620586 0.810293 0.065329 O\n0.189707 0.379414 0.065329 O\n0.189707 0.810293 0.065329 O\n",
"nsites": 30,
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"elements": [
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"formula_full": "Li1 Co1 C8 N8 O12",
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{
"id": "mp-1099674",
"created_at": "2022-09-04T14:46:28.986996Z",
"structure_string": "Sr4 Ca4 Mn6 Fe2 O24\n1.0\n7.685071 0.000000 0.000000\n0.000000 7.735958 0.000000\n0.000000 0.001240 7.737730\nSr Ca Mn Fe O\n4 4 6 2 24\ndirect\n0.500000 0.749584 0.250363 Sr\n0.000000 0.749692 0.250341 Sr\n0.000000 0.250340 0.250358 Sr\n0.500000 0.250332 0.749659 Sr\n0.500000 0.749540 0.749535 Ca\n0.000000 0.749436 0.749515 Ca\n0.500000 0.250521 0.250493 Ca\n0.000000 0.250551 0.749545 Ca\n0.250024 0.000029 0.500897 Mn\n0.749976 0.000029 0.500897 Mn\n0.250034 0.499949 0.998890 Mn\n0.749966 0.499949 0.998890 Mn\n0.250041 0.499949 0.501001 Mn\n0.749959 0.499949 0.501001 Mn\n0.250027 0.000033 0.998760 Fe\n0.749973 0.000033 0.998760 Fe\n0.250021 0.746276 0.995205 O\n0.749979 0.746276 0.995205 O\n0.250012 0.749388 0.505271 O\n0.749988 0.749388 0.505271 O\n0.249963 0.253744 0.999284 O\n0.750037 0.253744 0.999284 O\n0.249976 0.250618 0.500467 O\n0.750024 0.250618 0.500467 O\n0.252010 0.002088 0.253810 O\n0.747990 0.002088 0.253810 O\n0.248073 0.997987 0.746240 O\n0.751927 0.997987 0.746240 O\n0.252444 0.497563 0.250629 O\n0.747556 0.497563 0.250629 O\n0.247589 0.502376 0.749380 O\n0.752411 0.502376 0.749380 O\n0.500000 0.999963 0.999256 O\n0.000000 0.000020 0.995516 O\n0.500000 0.999973 0.500673 O\n0.000000 0.000030 0.504961 O\n0.500000 0.500023 0.999642 O\n0.000000 0.499981 0.994897 O\n0.500000 0.500018 0.500356 O\n0.000000 0.499976 0.505198 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Mn-O-Sr",
"density": 4.82293223903361,
"density_atomic": 0.08695297240740509,
"volume": 460.01877673124284,
"volume_molar": 6.925744564296393,
"formula_full": "Sr4 Ca4 Mn6 Fe2 O24",
"formula_reduced": "Sr2Ca2Mn3FeO12",
"formula_anonymous": "AB2C2D3E12",
"energy": -300.57081404,
"energy_per_atom": -7.514270351,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -269.56281404,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.5278213,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:34.135000Z",
"spacegroup": 6
},
{
"id": "mp-1221750",
"created_at": "2022-09-04T14:46:30.336810Z",
"structure_string": "Mn3 Co2 As3 Rh1\n1.0\n0.000000 0.000000 -3.629199\n-6.202644 -0.065212 0.000000\n-3.044848 5.404254 0.000000\nMn Co As Rh\n3 2 3 1\ndirect\n0.500000 0.593559 0.406441 Mn\n0.500000 0.412040 0.001392 Mn\n0.500000 0.998608 0.587960 Mn\n0.000000 0.741791 0.002531 Co\n0.000000 0.997469 0.258209 Co\n0.500000 0.983358 0.016642 As\n0.000000 0.337089 0.319855 As\n0.000000 0.680145 0.662911 As\n0.000000 0.255842 0.744158 Rh\n",
"nsites": 9,
"nelements": 4,
"elements": [
"Mn",
"Co",
"As",
"Rh"
],
"chemical_system": "As-Co-Mn-Rh",
"density": 8.282096299399797,
"density_atomic": 0.0735451692853648,
"volume": 122.3737750208832,
"volume_molar": 8.188356650092562,
"formula_full": "Mn3 Co2 As3 Rh1",
"formula_reduced": "Mn3Co2As3Rh",
"formula_anonymous": "AB2C3D3",
"energy": -65.61743249,
"energy_per_atom": -7.290825832222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -65.61743249,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.3277008,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:35.051000Z",
"spacegroup": 38
}
]
}