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{
"id": "mp-1191458",
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"structure_string": "Sm16 Ga6 Co2\n1.0\n5.173934 -8.961517 0.000000\n5.173934 8.961517 0.000000\n0.000000 0.000000 6.973441\nSm Ga Co\n16 6 2\ndirect\n0.828393 0.656786 0.497219 Sm\n0.343214 0.171607 0.497219 Sm\n0.828393 0.171607 0.497219 Sm\n0.171607 0.343214 0.997219 Sm\n0.656786 0.828393 0.997219 Sm\n0.171607 0.828393 0.997219 Sm\n0.666667 0.333333 0.168181 Sm\n0.333333 0.666667 0.668181 Sm\n0.535587 0.071175 0.787952 Sm\n0.928825 0.464413 0.787952 Sm\n0.535587 0.464413 0.787952 Sm\n0.464413 0.928825 0.287952 Sm\n0.071175 0.535587 0.287952 Sm\n0.464413 0.535587 0.287952 Sm\n0.000000 0.000000 0.782118 Sm\n0.000000 0.000000 0.282118 Sm\n0.836072 0.672144 0.032435 Ga\n0.327856 0.163928 0.032435 Ga\n0.836072 0.163928 0.032435 Ga\n0.163928 0.327856 0.532435 Ga\n0.672144 0.836072 0.532435 Ga\n0.163928 0.836072 0.532435 Ga\n0.666667 0.333333 0.559950 Co\n0.333333 0.666667 0.059950 Co\n",
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{
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"structure_string": "Lu3 Ag3 Sn3\n1.0\n3.662146 -6.343023 0.000000\n3.662146 6.343023 0.000000\n0.000000 0.000000 4.462299\nLu Ag Sn\n3 3 3\ndirect\n0.000000 0.432140 0.000000 Lu\n0.567860 0.567860 0.000000 Lu\n0.432140 0.000000 0.000000 Lu\n0.246665 0.246665 0.500000 Ag\n0.753335 0.000000 0.500000 Ag\n0.000000 0.753335 0.500000 Ag\n0.333333 0.666667 0.500000 Sn\n0.000000 0.000000 0.000000 Sn\n0.666667 0.333333 0.500000 Sn\n",
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{
"id": "mp-580324",
"created_at": "2022-09-04T14:46:18.790277Z",
"structure_string": "Ce8 In16 Ni14\n1.0\n4.409305 0.000000 0.000000\n0.000000 12.421760 -6.440099\n0.000000 -0.041557 13.991900\nCe In Ni\n8 16 14\ndirect\n0.000000 0.997171 0.347367 Ce\n0.500000 0.396363 0.603637 Ce\n0.000000 0.652633 0.002829 Ce\n0.000000 0.809493 0.809493 Ce\n0.000000 0.002829 0.652633 Ce\n0.500000 0.603637 0.396363 Ce\n0.000000 0.347367 0.997171 Ce\n0.000000 0.190507 0.190507 Ce\n0.500000 0.181016 0.370185 In\n0.500000 0.877630 0.441533 In\n0.000000 0.720972 0.279028 In\n0.000000 0.915223 0.084777 In\n0.500000 0.441533 0.877630 In\n0.500000 0.370185 0.181016 In\n0.500000 0.629815 0.818984 In\n0.500000 0.809082 0.190918 In\n0.500000 0.122370 0.558467 In\n0.500000 0.818984 0.629815 In\n0.000000 0.279028 0.720972 In\n0.000000 0.084777 0.915223 In\n0.500000 0.000000 0.000000 In\n0.500000 0.190918 0.809082 In\n0.500000 0.558467 0.122370 In\n0.000000 0.500000 0.500000 In\n0.000000 0.403478 0.296396 Ni\n0.500000 0.617065 0.617065 Ni\n0.000000 0.296396 0.403478 Ni\n0.000000 0.510066 0.201008 Ni\n0.000000 0.489934 0.798992 Ni\n0.500000 0.193717 0.001155 Ni\n0.500000 0.382935 0.382935 Ni\n0.500000 0.998845 0.806283 Ni\n0.500000 0.806283 0.998845 Ni\n0.500000 0.001155 0.193717 Ni\n0.000000 0.798992 0.489934 Ni\n0.000000 0.201008 0.510066 Ni\n0.000000 0.703604 0.596522 Ni\n0.000000 0.596522 0.703604 Ni\n",
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"elements": [
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],
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"volume": 765.1748833520472,
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"formula_full": "Ce8 In16 Ni14",
"formula_reduced": "Ce4In8Ni7",
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{
"id": "mp-669304",
"created_at": "2022-09-04T14:46:29.671833Z",
"structure_string": "Cs6 Tb4 Br18\n1.0\n7.791608 -7.021812 0.000000\n7.791608 7.021812 0.000000\n1.463536 0.000000 10.386196\nCs Tb Br\n6 4 18\ndirect\n0.750000 0.411813 0.088187 Cs\n0.088187 0.750000 0.411813 Cs\n0.250000 0.588187 0.911813 Cs\n0.411813 0.088187 0.750000 Cs\n0.911813 0.250000 0.588187 Cs\n0.588187 0.911813 0.250000 Cs\n0.348910 0.348910 0.348910 Tb\n0.651090 0.651090 0.651090 Tb\n0.848910 0.848910 0.848910 Tb\n0.151090 0.151090 0.151090 Tb\n0.418503 0.764345 0.580998 Br\n0.235655 0.419002 0.581497 Br\n0.404694 0.250000 0.095306 Br\n0.095306 0.404694 0.250000 Br\n0.919002 0.735655 0.081497 Br\n0.918503 0.080998 0.264345 Br\n0.595306 0.750000 0.904694 Br\n0.750000 0.904694 0.595306 Br\n0.580998 0.418503 0.764345 Br\n0.250000 0.095306 0.404694 Br\n0.764345 0.580998 0.418503 Br\n0.735655 0.081497 0.919002 Br\n0.080998 0.264345 0.918503 Br\n0.419002 0.581497 0.235655 Br\n0.581497 0.235655 0.419002 Br\n0.904694 0.595306 0.750000 Br\n0.264345 0.918503 0.080998 Br\n0.081497 0.919002 0.735655 Br\n",
"nsites": 28,
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"elements": [
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],
"chemical_system": "Br-Cs-Tb",
"density": 4.195472857231442,
"density_atomic": 0.024637420121939906,
"volume": 1136.4826293263425,
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"formula_full": "Cs6 Tb4 Br18",
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"energy": -116.44975757,
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"updated_at": "2021-11-28T01:37:31.555000Z",
"spacegroup": 167
},
{
"id": "mp-1204805",
"created_at": "2022-09-04T14:46:18.806659Z",
"structure_string": "Ga40 Ge1 Mo8\n1.0\n6.559405 -7.034530 0.000000\n6.559405 7.034530 0.000000\n-0.984666 0.000000 9.567697\nGa Ge Mo\n40 1 8\ndirect\n0.500000 0.500000 0.500000 Ga\n0.500000 0.000000 0.500000 Ga\n0.000000 0.500000 0.500000 Ga\n0.500000 0.500000 0.000000 Ga\n0.365776 0.733500 0.389842 Ga\n0.733500 0.389842 0.365776 Ga\n0.389842 0.365776 0.733500 Ga\n0.634224 0.266500 0.610158 Ga\n0.266500 0.610158 0.634224 Ga\n0.610158 0.634224 0.266500 Ga\n0.221566 0.326276 0.468539 Ga\n0.326276 0.468539 0.221566 Ga\n0.468539 0.221566 0.326276 Ga\n0.778434 0.673724 0.531461 Ga\n0.673724 0.531461 0.778434 Ga\n0.531461 0.778434 0.673724 Ga\n0.925221 0.222097 0.550993 Ga\n0.222097 0.550993 0.925221 Ga\n0.550993 0.925221 0.222097 Ga\n0.074779 0.777903 0.449007 Ga\n0.777903 0.449007 0.074779 Ga\n0.449007 0.074779 0.777903 Ga\n0.214941 0.033693 0.401370 Ga\n0.033693 0.401370 0.214941 Ga\n0.401370 0.214941 0.033693 Ga\n0.785059 0.966307 0.598630 Ga\n0.966307 0.598630 0.785059 Ga\n0.598630 0.785059 0.966307 Ga\n0.255655 0.950657 0.125868 Ga\n0.950657 0.125868 0.255655 Ga\n0.125868 0.255655 0.950657 Ga\n0.744345 0.049343 0.874132 Ga\n0.049343 0.874132 0.744345 Ga\n0.874132 0.744345 0.049343 Ga\n0.825070 0.875161 0.317036 Ga\n0.875161 0.317036 0.825070 Ga\n0.317036 0.825070 0.875161 Ga\n0.174930 0.124839 0.682964 Ga\n0.124839 0.682964 0.174930 Ga\n0.682964 0.174930 0.124839 Ga\n0.000000 0.000000 0.000000 Ge\n0.212721 0.212721 0.212721 Mo\n0.787279 0.787279 0.787279 Mo\n0.387115 0.712978 0.110819 Mo\n0.712978 0.110819 0.387115 Mo\n0.110819 0.387115 0.712978 Mo\n0.612885 0.287022 0.889181 Mo\n0.287022 0.889181 0.612885 Mo\n0.889181 0.612885 0.287022 Mo\n",
"nsites": 49,
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{
"id": "mp-977143",
"created_at": "2022-09-04T14:46:18.809873Z",
"structure_string": "La1 Dy1 Ru2\n1.0\n0.000000 3.484401 3.484401\n3.484401 0.000000 3.484401\n3.484401 3.484401 0.000000\nLa Dy Ru\n1 1 2\ndirect\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 Dy\n0.250000 0.250000 0.250000 Ru\n0.750000 0.750000 0.750000 Ru\n",
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{
"id": "mp-510293",
"created_at": "2022-09-04T14:46:25.855998Z",
"structure_string": "Pb6 Se2 O10\n1.0\n5.388227 -5.556166 0.000000\n5.388227 5.556166 0.000000\n0.000000 0.000000 5.898421\nPb Se O\n6 2 10\ndirect\n0.113633 0.886367 0.184469 Pb\n0.886367 0.113633 0.684469 Pb\n0.644280 0.859260 0.187747 Pb\n0.355720 0.140740 0.687747 Pb\n0.140740 0.355720 0.187747 Pb\n0.859260 0.644280 0.687747 Pb\n0.628990 0.371010 0.141576 Se\n0.371010 0.628990 0.641576 Se\n0.868996 0.863719 0.951279 O\n0.131004 0.136281 0.451279 O\n0.136281 0.131004 0.951279 O\n0.863719 0.868996 0.451279 O\n0.775937 0.224063 0.230987 O\n0.224063 0.775937 0.730987 O\n0.441286 0.302519 0.283958 O\n0.558714 0.697481 0.783958 O\n0.697481 0.558714 0.283958 O\n0.302519 0.441286 0.783958 O\n",
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"formula_full": "Pb6 Se2 O10",
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{
"id": "mp-559939",
"created_at": "2022-09-04T14:46:18.301038Z",
"structure_string": "Ba4 P8 O24\n1.0\n6.990060 0.000000 0.000000\n0.000000 7.673851 0.000000\n0.000000 6.855308 9.823238\nBa P O\n4 8 24\ndirect\n0.097348 0.319671 0.825533 Ba\n0.402652 0.319671 0.325533 Ba\n0.597348 0.680329 0.674467 Ba\n0.902652 0.680329 0.174467 Ba\n0.105285 0.955904 0.664087 P\n0.204910 0.707981 0.420627 P\n0.605285 0.044096 0.835913 P\n0.795090 0.292019 0.579373 P\n0.704910 0.292019 0.079373 P\n0.295090 0.707981 0.920627 P\n0.394715 0.955904 0.164087 P\n0.894715 0.044096 0.335913 P\n0.224329 0.614179 0.062103 O\n0.031343 0.209639 0.316559 O\n0.498171 0.181152 0.102293 O\n0.998171 0.818848 0.397707 O\n0.157587 0.906545 0.814660 O\n0.342413 0.906545 0.314660 O\n0.001829 0.181152 0.602293 O\n0.818146 0.432085 0.629193 O\n0.724329 0.385821 0.437897 O\n0.842413 0.093455 0.185340 O\n0.775671 0.385821 0.937897 O\n0.789426 0.001440 0.912567 O\n0.275671 0.614179 0.562103 O\n0.181854 0.567915 0.370807 O\n0.531343 0.790361 0.183441 O\n0.710574 0.001440 0.412567 O\n0.289426 0.998560 0.587433 O\n0.657587 0.093455 0.685340 O\n0.468657 0.209639 0.816559 O\n0.501829 0.818848 0.897707 O\n0.210574 0.998560 0.087433 O\n0.318146 0.567915 0.870807 O\n0.968657 0.790361 0.683441 O\n0.681854 0.432085 0.129193 O\n",
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{
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"structure_string": "Al1 Fe1 Rh2\n1.0\n0.000000 3.010062 3.010062\n3.010062 0.000000 3.010062\n3.010062 3.010062 0.000000\nAl Fe Rh\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Fe\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
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{
"id": "mp-1217291",
"created_at": "2022-09-04T14:46:14.914380Z",
"structure_string": "Te1 Pb2 Se1\n1.0\n7.497059 -2.261549 0.000000\n7.497059 2.261549 0.000000\n6.814843 0.000000 3.857253\nTe Pb Se\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Te\n0.255040 0.255040 0.255040 Pb\n0.744960 0.744960 0.744960 Pb\n0.000000 0.000000 0.000000 Se\n",
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"total_magnetization": 9.72e-05,
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"updated_at": "2021-11-28T01:37:28.367000Z",
"spacegroup": 166
},
{
"id": "mp-505517",
"created_at": "2022-09-04T14:46:25.865942Z",
"structure_string": "Ba1 Nb4 O6\n1.0\n4.242957 0.000000 0.000000\n0.000000 4.242957 0.000000\n0.000000 0.000000 8.301189\nBa Nb O\n1 4 6\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.000000 0.500000 Nb\n0.000000 0.500000 0.500000 Nb\n0.500000 0.500000 0.253557 Nb\n0.500000 0.500000 0.746443 Nb\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.243110 O\n0.000000 0.500000 0.243110 O\n0.500000 0.000000 0.756890 O\n0.000000 0.500000 0.756890 O\n0.000000 0.000000 0.500000 O\n",
"nsites": 11,
"nelements": 3,
"elements": [
"Ba",
"Nb",
"O"
],
"chemical_system": "Ba-Nb-O",
"density": 6.721872032921708,
"density_atomic": 0.07360632286713732,
"volume": 149.44368325334617,
"volume_molar": 8.181553602222776,
"formula_full": "Ba1 Nb4 O6",
"formula_reduced": "BaNb4O6",
"formula_anonymous": "AB4C6",
"energy": -102.0219888,
"energy_per_atom": -9.274726254545454,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -97.8999888,
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"updated_at": "2021-11-28T01:37:37.221000Z",
"spacegroup": 123
},
{
"id": "mp-1042444",
"created_at": "2022-09-04T14:46:25.783674Z",
"structure_string": "Mg4 Sb6 O16\n1.0\n3.267495 -5.659467 0.000000\n3.267495 5.659467 0.000000\n0.000000 0.000000 9.625322\nMg Sb O\n4 6 16\ndirect\n0.666667 0.333333 0.029424 Mg\n0.333333 0.666667 0.529424 Mg\n0.666667 0.333333 0.404683 Mg\n0.333333 0.666667 0.904683 Mg\n0.669646 0.834823 0.242235 Sb\n0.834823 0.165177 0.742235 Sb\n0.165177 0.330354 0.242235 Sb\n0.834823 0.669646 0.742235 Sb\n0.330354 0.165177 0.742235 Sb\n0.165177 0.834823 0.242235 Sb\n0.830252 0.169748 0.146084 O\n0.660504 0.830252 0.646084 O\n0.169748 0.339496 0.646084 O\n0.830252 0.660504 0.146084 O\n0.339496 0.169748 0.146084 O\n0.169748 0.830252 0.646084 O\n0.517725 0.482275 0.876464 O\n0.035450 0.517725 0.376464 O\n0.482275 0.964550 0.376464 O\n0.517725 0.035450 0.876464 O\n0.000000 0.000000 0.348201 O\n0.000000 0.000000 0.848201 O\n0.333333 0.666667 0.116848 O\n0.964550 0.482275 0.876464 O\n0.482275 0.517725 0.376464 O\n0.666667 0.333333 0.616848 O\n",
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"elements": [
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"O"
],
"chemical_system": "Mg-O-Sb",
"density": 5.055343338969287,
"density_atomic": 0.07303610791418348,
"volume": 355.98830143782686,
"volume_molar": 8.245429462199631,
"formula_full": "Mg4 Sb6 O16",
"formula_reduced": "Mg2Sb3O8",
"formula_anonymous": "A2B3C8",
"energy": -162.22374534,
"energy_per_atom": -6.23937482076923,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -151.23174534,
"band_gap": 0.0,
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"total_magnetization": 0.0491414,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:37.149000Z",
"spacegroup": 186
}
]
}