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"results": [
{
"id": "mp-1103940",
"created_at": "2022-09-04T14:44:04.424957Z",
"structure_string": "Li6 P1 Br1 O5\n1.0\n0.000000 4.200380 4.200380\n4.200380 0.000000 4.200380\n4.200380 4.200380 0.000000\nLi P Br O\n6 1 1 5\ndirect\n0.981908 0.518092 0.981908 Li\n0.518092 0.981908 0.981908 Li\n0.518092 0.518092 0.981908 Li\n0.518092 0.981908 0.518092 Li\n0.981908 0.981908 0.518092 Li\n0.981908 0.518092 0.518092 Li\n0.500000 0.500000 0.500000 P\n0.000000 0.000000 0.000000 Br\n0.822303 0.392566 0.392566 O\n0.392566 0.822303 0.392566 O\n0.392566 0.392566 0.392566 O\n0.392566 0.392566 0.822303 O\n0.750000 0.750000 0.750000 O\n",
"nsites": 13,
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"elements": [
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"volume": 148.21622283898975,
"volume_molar": 6.865991975784025,
"formula_full": "Li6 P1 Br1 O5",
"formula_reduced": "Li6PBrO5",
"formula_anonymous": "ABC5D6",
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"updated_at": "2021-11-28T01:36:26.651000Z",
"spacegroup": 216
},
{
"id": "mp-1103943",
"created_at": "2022-09-04T14:44:28.595651Z",
"structure_string": "Er3 Ga9 Ru3\n1.0\n6.405082 0.000000 0.000000\n0.000000 6.405082 0.000000\n0.000000 0.000000 6.405082\nEr Ga Ru\n3 9 3\ndirect\n0.500000 0.500000 0.000000 Er\n0.500000 0.000000 0.500000 Er\n0.000000 0.500000 0.500000 Er\n0.500000 0.500000 0.500000 Ga\n0.211401 0.211401 0.788599 Ga\n0.211401 0.788599 0.211401 Ga\n0.788599 0.211401 0.211401 Ga\n0.788599 0.788599 0.788599 Ga\n0.788599 0.788599 0.211401 Ga\n0.788599 0.211401 0.788599 Ga\n0.211401 0.788599 0.788599 Ga\n0.211401 0.211401 0.211401 Ga\n0.000000 0.000000 0.500000 Ru\n0.000000 0.500000 0.000000 Ru\n0.500000 0.000000 0.000000 Ru\n",
"nsites": 15,
"nelements": 3,
"elements": [
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"Ga",
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],
"chemical_system": "Er-Ga-Ru",
"density": 9.052485269007727,
"density_atomic": 0.05708436531318491,
"volume": 262.76897216435225,
"volume_molar": 10.549544918228342,
"formula_full": "Er3 Ga9 Ru3",
"formula_reduced": "ErGa3Ru",
"formula_anonymous": "ABC3",
"energy": -77.53979608,
"energy_per_atom": -5.169319738666667,
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"updated_at": "2021-11-28T01:36:40.591000Z",
"spacegroup": 221
},
{
"id": "mp-1103945",
"created_at": "2022-09-04T14:41:06.393581Z",
"structure_string": "U1 Br4 N2 O4\n1.0\n6.712237 0.451928 -1.053162\n-2.548598 4.718720 -0.036126\n-0.476076 0.910375 7.571757\nU Br N O\n1 4 2 4\ndirect\n0.000000 0.500000 0.000000 U\n0.630956 0.299242 0.149097 Br\n0.369044 0.700758 0.850903 Br\n0.777137 0.311608 0.672293 Br\n0.222863 0.688392 0.327707 Br\n0.810721 0.883701 0.349488 N\n0.189279 0.116299 0.650512 N\n0.018395 0.129017 0.032737 O\n0.981605 0.870983 0.967263 O\n0.780336 0.829493 0.493947 O\n0.219664 0.170507 0.506053 O\n",
"nsites": 11,
"nelements": 4,
"elements": [
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"N",
"O"
],
"chemical_system": "Br-N-O-U",
"density": 4.335080011640665,
"density_atomic": 0.04420356654568538,
"volume": 248.84869841059665,
"volume_molar": 13.623653543376374,
"formula_full": "U1 Br4 N2 O4",
"formula_reduced": "UBr4(NO2)2",
"formula_anonymous": "AB2C4D4",
"energy": -63.63793522,
"energy_per_atom": -5.785266838181818,
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"updated_at": "2021-11-28T01:35:16.566000Z",
"spacegroup": 2
},
{
"id": "mp-1103947",
"created_at": "2022-09-04T14:43:57.030755Z",
"structure_string": "La4 H10\n1.0\n-2.787410 2.787410 5.673171\n2.787410 -2.787410 5.673171\n2.787410 2.787410 -5.673171\nLa H\n4 10\ndirect\n0.748502 0.248502 0.500000 La\n0.998502 0.998502 0.000000 La\n0.240514 0.740514 0.500000 La\n0.490514 0.490514 0.000000 La\n0.618439 0.638275 0.517727 H\n0.120548 0.100712 0.482273 H\n0.850712 0.370548 0.982273 H\n0.388275 0.868439 0.017727 H\n0.618439 0.100712 0.980164 H\n0.120548 0.638275 0.019836 H\n0.850712 0.868439 0.480164 H\n0.388275 0.370548 0.519836 H\n0.989010 0.489010 0.500000 H\n0.239010 0.239010 0.000000 H\n",
"nsites": 14,
"nelements": 2,
"elements": [
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"H"
],
"chemical_system": "H-La",
"density": 5.327809474281688,
"density_atomic": 0.07940364930894844,
"volume": 176.31431454148873,
"volume_molar": 7.584211572655429,
"formula_full": "La4 H10",
"formula_reduced": "La2H5",
"formula_anonymous": "A2B5",
"energy": -63.90999389,
"energy_per_atom": -4.564999563571429,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:19.875000Z",
"spacegroup": 109
},
{
"id": "mp-1103948",
"created_at": "2022-09-04T14:43:20.207614Z",
"structure_string": "Ho4 Fe2 C8\n1.0\n0.000000 0.000000 -5.003074\n-3.723335 4.775013 -2.501537\n3.723335 4.775013 -2.501537\nHo Fe C\n4 2 8\ndirect\n0.144694 0.511463 0.199149 Ho\n0.855306 0.488537 0.800851 Ho\n0.644694 0.199149 0.511463 Ho\n0.355306 0.800851 0.488537 Ho\n0.250000 0.000000 0.000000 Fe\n0.750000 0.000000 0.000000 Fe\n0.371229 0.467068 0.790474 C\n0.628771 0.532932 0.209526 C\n0.871229 0.790474 0.467068 C\n0.128771 0.209526 0.532932 C\n0.422360 0.243403 0.911877 C\n0.577640 0.756597 0.088123 C\n0.922360 0.911877 0.243403 C\n0.077640 0.088123 0.756597 C\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ho",
"Fe",
"C"
],
"chemical_system": "C-Fe-Ho",
"density": 8.097359584192766,
"density_atomic": 0.07869632326985859,
"volume": 177.89903540972833,
"volume_molar": 7.652378802182916,
"formula_full": "Ho4 Fe2 C8",
"formula_reduced": "Ho2FeC4",
"formula_anonymous": "AB2C4",
"energy": -113.295068,
"energy_per_atom": -8.092504857142858,
"energy_above_hull": null,
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"total_magnetization": 7.29e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:07.262000Z",
"spacegroup": 72
},
{
"id": "mp-1103949",
"created_at": "2022-09-04T14:44:28.403246Z",
"structure_string": "Cs4 Li2 I6\n1.0\n-4.982002 0.000000 0.000000\n0.000000 0.000000 -8.869052\n2.491001 -12.886480 0.000000\nCs Li I\n4 2 6\ndirect\n0.323893 0.991788 0.647785 Cs\n0.676107 0.491788 0.352215 Cs\n0.489516 0.486673 0.979033 Cs\n0.510484 0.986673 0.020967 Cs\n0.150755 0.982233 0.301509 Li\n0.849245 0.482233 0.698491 Li\n0.913597 0.228417 0.827195 I\n0.086403 0.728418 0.172805 I\n0.294922 0.472566 0.589844 I\n0.705078 0.972566 0.410156 I\n0.910111 0.741793 0.820221 I\n0.089889 0.241793 0.179779 I\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Cs",
"Li",
"I"
],
"chemical_system": "Cs-I-Li",
"density": 3.811414925307596,
"density_atomic": 0.021074915560023947,
"volume": 569.3972991646172,
"volume_molar": 28.574922366109625,
"formula_full": "Cs4 Li2 I6",
"formula_reduced": "Cs2LiI3",
"formula_anonymous": "AB2C3",
"energy": -35.953524540000004,
"energy_per_atom": -2.996127045,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:35.944000Z",
"spacegroup": 36
},
{
"id": "mp-1103952",
"created_at": "2022-09-04T14:47:41.941275Z",
"structure_string": "Nd3 Al12\n1.0\n-4.431432 0.000000 0.000000\n-2.215716 -6.151333 -5.680882\n-2.215716 -6.151333 5.680882\nNd Al\n3 12\ndirect\n0.000000 0.988196 0.011804 Nd\n0.331186 0.687482 0.650145 Nd\n0.668814 0.349855 0.312518 Nd\n0.000000 0.408761 0.591239 Al\n0.000000 0.632324 0.367676 Al\n0.500000 0.758382 0.241618 Al\n0.500000 0.277988 0.722012 Al\n0.846349 0.398691 0.908612 Al\n0.153651 0.091388 0.601309 Al\n0.677378 0.713377 0.931866 Al\n0.322622 0.068134 0.286623 Al\n0.652221 0.959750 0.735808 Al\n0.347779 0.264192 0.040250 Al\n0.818248 0.942492 0.421012 Al\n0.181752 0.578988 0.057508 Al\n",
"nsites": 15,
"nelements": 2,
"elements": [
"Nd",
"Al"
],
"chemical_system": "Al-Nd",
"density": 4.056033193129188,
"density_atomic": 0.04843197366220907,
"volume": 309.7127551443218,
"volume_molar": 12.434225377643468,
"formula_full": "Nd3 Al12",
"formula_reduced": "NdAl4",
"formula_anonymous": "AB4",
"energy": -63.53259721,
"energy_per_atom": -4.2355064806666665,
"energy_above_hull": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:16.236000Z",
"spacegroup": 44
},
{
"id": "mp-1103953",
"created_at": "2022-09-04T14:41:58.354916Z",
"structure_string": "Nb2 Cu3 O8\n1.0\n5.215200 -0.077589 0.672772\n2.067487 4.853189 1.644765\n0.091298 -0.137756 6.212035\nNb Cu O\n2 3 8\ndirect\n0.781784 0.457977 0.346074 Nb\n0.218121 0.542015 0.653995 Nb\n0.000060 0.999993 0.000006 Cu\n0.536311 0.933116 0.753559 Cu\n0.463678 0.066873 0.246335 Cu\n0.761250 0.799606 0.107156 O\n0.238836 0.200358 0.892842 O\n0.737216 0.254313 0.167083 O\n0.262849 0.745729 0.832869 O\n0.631041 0.262569 0.624113 O\n0.368927 0.737357 0.375897 O\n0.830033 0.685773 0.601153 O\n0.169893 0.314319 0.398918 O\n",
"nsites": 13,
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"elements": [
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"Cu",
"O"
],
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"density": 5.271383690157102,
"density_atomic": 0.08180959358061685,
"volume": 158.9055687850293,
"volume_molar": 7.361166944394682,
"formula_full": "Nb2 Cu3 O8",
"formula_reduced": "Nb2Cu3O8",
"formula_anonymous": "A2B3C8",
"energy": -98.11907991,
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"updated_at": "2021-11-28T01:35:36.532000Z",
"spacegroup": 2
},
{
"id": "mp-1103954",
"created_at": "2022-09-04T14:45:07.841621Z",
"structure_string": "Tb3 Ga8 Ir3\n1.0\n-2.114487 4.960414 6.174258\n2.114487 -4.960414 6.174258\n2.114487 4.960414 -6.174258\nTb Ga Ir\n3 8 3\ndirect\n0.500000 0.500000 0.000000 Tb\n0.172135 0.172135 0.000000 Tb\n0.827865 0.827865 0.000000 Tb\n0.661152 0.375776 0.285376 Ga\n0.338848 0.624224 0.714624 Ga\n0.090399 0.375776 0.714624 Ga\n0.909601 0.624224 0.285376 Ga\n0.537730 0.166735 0.370995 Ga\n0.462270 0.833265 0.629005 Ga\n0.795740 0.166735 0.629005 Ga\n0.204260 0.833265 0.370995 Ga\n0.000000 0.500000 0.500000 Ir\n0.216569 0.000000 0.216569 Ir\n0.783431 0.000000 0.783431 Ir\n",
"nsites": 14,
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"elements": [
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"Ga",
"Ir"
],
"chemical_system": "Ga-Ir-Tb",
"density": 10.328418352938073,
"density_atomic": 0.05404559808566184,
"volume": 259.0405231118011,
"volume_molar": 11.142703519452139,
"formula_full": "Tb3 Ga8 Ir3",
"formula_reduced": "Tb3Ga8Ir3",
"formula_anonymous": "A3B3C8",
"energy": -73.92225006,
"energy_per_atom": -5.2801607185714285,
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"updated_at": "2021-11-28T01:36:48.209000Z",
"spacegroup": 71
},
{
"id": "mp-1103956",
"created_at": "2022-09-04T14:47:18.322064Z",
"structure_string": "K2 Te6 Mo6\n1.0\n4.923507 -8.527765 0.000000\n4.923507 8.527765 0.000000\n0.000000 0.000000 4.629021\nK Te Mo\n2 6 6\ndirect\n0.333333 0.666667 0.250000 K\n0.666667 0.333333 0.750000 K\n0.357414 0.056351 0.250000 Te\n0.943649 0.301062 0.250000 Te\n0.698938 0.642586 0.250000 Te\n0.301062 0.357414 0.750000 Te\n0.056351 0.698938 0.750000 Te\n0.642586 0.943649 0.750000 Te\n0.141355 0.168397 0.250000 Mo\n0.027042 0.858645 0.250000 Mo\n0.831603 0.972958 0.250000 Mo\n0.168397 0.027042 0.750000 Mo\n0.972958 0.141355 0.750000 Mo\n0.858645 0.831603 0.750000 Mo\n",
"nsites": 14,
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"elements": [
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"Te",
"Mo"
],
"chemical_system": "K-Mo-Te",
"density": 6.063678495834245,
"density_atomic": 0.036016300842943896,
"volume": 388.71287923348183,
"volume_molar": 16.72059767120649,
"formula_full": "K2 Te6 Mo6",
"formula_reduced": "K(TeMo)3",
"formula_anonymous": "AB3C3",
"energy": -92.93974548,
"energy_per_atom": -6.638553248571428,
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"updated_at": "2021-11-28T01:38:04.134000Z",
"spacegroup": 176
},
{
"id": "mp-1103957",
"created_at": "2022-09-04T14:40:16.898997Z",
"structure_string": "Fe2 Si2 Sb1 O9\n1.0\n-2.596657 -4.524768 0.556697\n-2.596657 4.524768 0.556697\n0.024311 0.000000 -8.055764\nFe Si Sb O\n2 2 1 9\ndirect\n0.653191 0.327985 0.991519 Fe\n0.327985 0.653191 0.991519 Fe\n0.872050 0.531592 0.640117 Si\n0.531592 0.872050 0.640117 Si\n0.076436 0.076436 0.242003 Sb\n0.030027 0.375760 0.130802 O\n0.375760 0.030027 0.130802 O\n0.700244 0.700244 0.135716 O\n0.950783 0.579830 0.847513 O\n0.579830 0.950783 0.847513 O\n0.339891 0.339891 0.861104 O\n0.175424 0.677166 0.559294 O\n0.677166 0.175424 0.559294 O\n0.680622 0.680622 0.572288 O\n",
"nsites": 14,
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"elements": [
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"Sb",
"O"
],
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"density": 3.8061634955690673,
"density_atomic": 0.07400507100606232,
"volume": 189.17622548937427,
"volume_molar": 8.137470416732226,
"formula_full": "Fe2 Si2 Sb1 O9",
"formula_reduced": "Fe2Si2SbO9",
"formula_anonymous": "AB2C2D9",
"energy": -108.15679816,
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"updated_at": "2021-11-28T01:34:51.829000Z",
"spacegroup": 8
},
{
"id": "mp-1103958",
"created_at": "2022-09-04T14:39:18.243331Z",
"structure_string": "Gd3 Ir9\n1.0\n-2.670032 -4.625534 0.006550\n2.670006 -4.625520 0.006491\n-0.000107 -3.096045 8.784039\nGd Ir\n3 9\ndirect\n0.139733 0.139720 0.581486 Gd\n0.860278 0.860287 0.418482 Gd\n0.999993 0.000001 0.000014 Gd\n0.084094 0.579410 0.755304 Ir\n0.581308 0.581302 0.754884 Ir\n0.579412 0.084091 0.755297 Ir\n0.915910 0.420575 0.244714 Ir\n0.418685 0.418685 0.245138 Ir\n0.420575 0.915904 0.244726 Ir\n0.332134 0.332115 0.003226 Ir\n0.667893 0.667918 0.996693 Ir\n0.499984 0.499992 0.500036 Ir\n",
"nsites": 12,
"nelements": 2,
"elements": [
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"Ir"
],
"chemical_system": "Gd-Ir",
"density": 16.85869078318607,
"density_atomic": 0.055334661738161504,
"volume": 216.86226359859015,
"volume_molar": 10.88312564102445,
"formula_full": "Gd3 Ir9",
"formula_reduced": "GdIr3",
"formula_anonymous": "AB3",
"energy": -128.73856712,
"energy_per_atom": -10.728213926666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -128.73856712,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.3488735,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.869000Z",
"spacegroup": 166
}
]
}