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{
"id": "mp-1189625",
"created_at": "2022-09-04T14:45:58.211487Z",
"structure_string": "Cs4 Li2 Sc2 Cl12\n1.0\n12.343023 -3.728038 0.000000\n12.343023 3.728038 0.000000\n11.217022 0.000000 6.358216\nCs Li Sc Cl\n4 2 2 12\ndirect\n0.873841 0.873841 0.873841 Cs\n0.126159 0.126159 0.126159 Cs\n0.710959 0.710959 0.710959 Cs\n0.289041 0.289041 0.289041 Cs\n0.588766 0.588766 0.588766 Li\n0.411234 0.411234 0.411234 Li\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Sc\n0.387886 0.848863 0.387886 Cl\n0.387886 0.387886 0.848863 Cl\n0.848863 0.387886 0.387886 Cl\n0.612114 0.151137 0.612114 Cl\n0.612114 0.612114 0.151137 Cl\n0.151137 0.612114 0.612114 Cl\n0.199545 0.719478 0.199545 Cl\n0.199545 0.199545 0.719478 Cl\n0.719478 0.199545 0.199545 Cl\n0.800455 0.280522 0.800455 Cl\n0.800455 0.800455 0.280522 Cl\n0.280522 0.800455 0.800455 Cl\n",
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{
"id": "mp-778603",
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"structure_string": "Fe10 O4 F16\n1.0\n4.807951 0.000000 0.000000\n0.076214 5.780058 0.000000\n0.131543 2.700389 13.301813\nFe O F\n10 4 16\ndirect\n0.485303 0.501241 0.008580 Fe\n0.489014 0.722391 0.396743 Fe\n0.466931 0.119268 0.203642 Fe\n0.517188 0.281680 0.596153 Fe\n0.544610 0.916738 0.795301 Fe\n0.013871 0.190166 0.396177 Fe\n0.984931 0.381511 0.802265 Fe\n0.012675 0.592081 0.197429 Fe\n0.989874 0.805210 0.606450 Fe\n0.992206 0.002658 0.995011 Fe\n0.798090 0.103381 0.856252 O\n0.682972 0.970275 0.665100 O\n0.316120 0.007170 0.337626 O\n0.300288 0.402033 0.145526 O\n0.792381 0.270996 0.262942 F\n0.815558 0.476812 0.665567 F\n0.800333 0.682022 0.056857 F\n0.797439 0.864732 0.462159 F\n0.700267 0.165426 0.070617 F\n0.692198 0.404467 0.452248 F\n0.703013 0.591666 0.856951 F\n0.702610 0.778281 0.260974 F\n0.295057 0.213547 0.743121 F\n0.310358 0.833608 0.928133 F\n0.311004 0.625129 0.536889 F\n0.209667 0.920411 0.136552 F\n0.199751 0.337478 0.931421 F\n0.176143 0.118340 0.539247 F\n0.207132 0.526250 0.346483 F\n0.193012 0.695034 0.747584 F\n",
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"volume": 369.66051772461884,
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"formula_full": "Fe10 O4 F16",
"formula_reduced": "Fe5(OF4)2",
"formula_anonymous": "A2B5C8",
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"spacegroup": 1
},
{
"id": "mp-1205958",
"created_at": "2022-09-04T14:45:59.084082Z",
"structure_string": "Sr2 Cr1 Re1 O6\n1.0\n-3.965100 -3.965100 0.000000\n-3.965100 0.000000 -3.965100\n0.000000 -3.965100 -3.965100\nSr Cr Re O\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Sr\n0.500000 0.500000 0.500000 Cr\n0.000000 0.000000 0.000000 Re\n0.751428 0.751428 0.248572 O\n0.248572 0.248572 0.751428 O\n0.751428 0.248572 0.751428 O\n0.248572 0.751428 0.248572 O\n0.248572 0.751428 0.751428 O\n0.751428 0.248572 0.248572 O\n",
"nsites": 10,
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"density": 6.784991112453052,
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"volume": 124.678747222902,
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"formula_full": "Sr2 Cr1 Re1 O6",
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"formula_anonymous": "ABC2D6",
"energy": -81.87663597,
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"spacegroup": 225
},
{
"id": "mp-1516731",
"created_at": "2022-09-04T14:45:58.226169Z",
"structure_string": "Ba2 Eu2 Sn2 W2 O12\n1.0\n6.028458 0.038246 -0.033388\n0.035874 6.091605 0.048056\n-0.051858 0.063432 8.576431\nBa Eu Sn W O\n2 2 2 2 12\ndirect\n0.994853 0.038617 0.249068 Ba\n0.005147 0.961383 0.750932 Ba\n0.511762 0.545125 0.244998 Eu\n0.488238 0.454875 0.755002 Eu\n0.000000 0.500000 0.000000 Sn\n0.500000 0.000000 0.500000 Sn\n0.500000 0.000000 0.000000 W\n0.000000 0.500000 0.500000 W\n0.234720 0.182328 0.963770 O\n0.258563 0.677058 0.560749 O\n0.765280 0.817672 0.036230 O\n0.741437 0.322942 0.439251 O\n0.336082 0.729579 0.946360 O\n0.177362 0.236347 0.548608 O\n0.663918 0.270421 0.053640 O\n0.822638 0.763653 0.451392 O\n0.424385 0.951935 0.219979 O\n0.110435 0.490910 0.283513 O\n0.575615 0.048065 0.780021 O\n0.889565 0.509090 0.716487 O\n",
"nsites": 20,
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"volume": 314.9112839024492,
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"formula_full": "Ba2 Eu2 Sn2 W2 O12",
"formula_reduced": "BaEuSnWO6",
"formula_anonymous": "ABCDE6",
"energy": -168.24081412,
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"updated_at": "2021-11-28T01:37:08.985000Z",
"spacegroup": 2
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{
"id": "mp-1246587",
"created_at": "2022-09-04T14:45:58.230126Z",
"structure_string": "Cd4 Co8 N8\n1.0\n5.658397 0.000000 0.000000\n0.000000 2.717101 0.000000\n0.000000 0.000000 15.835650\nCd Co N\n4 8 8\ndirect\n0.865190 0.250000 0.272072 Cd\n0.365190 0.250000 0.227928 Cd\n0.134810 0.750000 0.727928 Cd\n0.634810 0.750000 0.772072 Cd\n0.637116 0.250000 0.933645 Co\n0.137117 0.250000 0.566355 Co\n0.362884 0.750000 0.066355 Co\n0.862884 0.750000 0.433645 Co\n0.137338 0.250000 0.933340 Co\n0.637338 0.250000 0.566660 Co\n0.862662 0.750000 0.066660 Co\n0.362662 0.750000 0.433340 Co\n0.637945 0.250000 0.441107 N\n0.137945 0.250000 0.058893 N\n0.362055 0.750000 0.558893 N\n0.862055 0.750000 0.941107 N\n0.640052 0.250000 0.062330 N\n0.140052 0.250000 0.437670 N\n0.359948 0.750000 0.937670 N\n0.859948 0.750000 0.562330 N\n",
"nsites": 20,
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"elements": [
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"density": 7.04665351792833,
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"volume": 243.4641897727766,
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"formula_full": "Cd4 Co8 N8",
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"formula_anonymous": "AB2C2",
"energy": -121.11136806000002,
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{
"id": "mp-758955",
"created_at": "2022-09-04T14:45:58.243104Z",
"structure_string": "Li4 Cu4 P4 O16\n1.0\n5.197332 0.000000 0.000000\n0.000000 6.229665 0.000000\n0.000000 0.000000 10.832888\nLi Cu P O\n4 4 4 16\ndirect\n0.250704 0.509834 0.166676 Li\n0.750704 0.009834 0.333324 Li\n0.250704 0.990166 0.666676 Li\n0.750704 0.490166 0.833324 Li\n0.743884 0.771209 0.087082 Cu\n0.243884 0.271209 0.412918 Cu\n0.743884 0.728791 0.587082 Cu\n0.243884 0.228791 0.912918 Cu\n0.250042 0.005520 0.169657 P\n0.750042 0.505520 0.330343 P\n0.250042 0.494480 0.669657 P\n0.750042 0.994480 0.830343 P\n0.189687 0.204819 0.087976 O\n0.130870 0.798493 0.115941 O\n0.636066 0.545643 0.199052 O\n0.544599 0.981713 0.180961 O\n0.044599 0.481713 0.319039 O\n0.136066 0.045643 0.300948 O\n0.630870 0.298493 0.384059 O\n0.689687 0.704819 0.412024 O\n0.189687 0.295181 0.587976 O\n0.130870 0.701507 0.615941 O\n0.636066 0.954357 0.699052 O\n0.544599 0.518287 0.680961 O\n0.044599 0.018287 0.819039 O\n0.136066 0.454357 0.800948 O\n0.630870 0.201507 0.884059 O\n0.689687 0.795181 0.912024 O\n",
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"formula_full": "Li4 Cu4 P4 O16",
"formula_reduced": "LiCuPO4",
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"spacegroup": 33
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{
"id": "mp-1105484",
"created_at": "2022-09-04T14:45:58.248619Z",
"structure_string": "Sm6 Fe2 O12\n1.0\n4.572187 -5.742090 0.000000\n4.572187 5.742090 0.000000\n0.000000 0.000000 5.595099\nSm Fe O\n6 2 12\ndirect\n0.587418 0.799368 0.041960 Sm\n0.200632 0.412582 0.041960 Sm\n0.412582 0.200632 0.541960 Sm\n0.799368 0.587418 0.541960 Sm\n0.102870 0.897130 0.998139 Sm\n0.897130 0.102870 0.498139 Sm\n0.307206 0.692794 0.573520 Fe\n0.692794 0.307206 0.073520 Fe\n0.173747 0.145866 0.271471 O\n0.854134 0.826253 0.271471 O\n0.826253 0.854134 0.771471 O\n0.145866 0.173747 0.771471 O\n0.606646 0.080753 0.249506 O\n0.919247 0.393354 0.249506 O\n0.393354 0.919247 0.749506 O\n0.080753 0.606646 0.749506 O\n0.541142 0.458858 0.219303 O\n0.458858 0.541142 0.719303 O\n0.285082 0.714918 0.235815 O\n0.714918 0.285082 0.735815 O\n",
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{
"id": "mp-1209293",
"created_at": "2022-09-04T14:45:58.249996Z",
"structure_string": "Pr4 S4 Br4\n1.0\n7.165778 0.000000 0.000000\n0.000000 7.052196 0.000000\n0.000000 1.201106 7.021866\nPr S Br\n4 4 4\ndirect\n0.964670 0.789551 0.319457 Pr\n0.035330 0.210449 0.680543 Pr\n0.464670 0.710449 0.680543 Pr\n0.535330 0.289551 0.319457 Pr\n0.741302 0.992385 0.551930 S\n0.258698 0.007615 0.448070 S\n0.241302 0.507615 0.448070 S\n0.758698 0.492385 0.551930 S\n0.615759 0.711230 0.085285 Br\n0.384241 0.288770 0.914715 Br\n0.115759 0.788770 0.914715 Br\n0.884241 0.211230 0.085285 Br\n",
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"volume": 354.8462833811757,
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"formula_full": "Pr4 S4 Br4",
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{
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"structure_string": "Mn1 Co2 Si1\n1.0\n0.000000 2.814722 2.814722\n2.814722 0.000000 2.814722\n2.814722 2.814722 0.000000\nMn Co Si\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Mn\n0.250000 0.250000 0.250000 Co\n0.750000 0.750000 0.750000 Co\n0.500000 0.500000 0.500000 Si\n",
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{
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{
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"structure_string": "Hf3 Co1\n1.0\n4.242270 0.000000 0.000000\n0.000000 4.242270 0.000000\n0.000000 0.000000 4.242270\nHf Co\n3 1\ndirect\n0.000000 0.500000 0.500000 Hf\n0.500000 0.000000 0.500000 Hf\n0.500000 0.500000 0.000000 Hf\n0.000000 0.000000 0.000000 Co\n",
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{
"id": "mp-26646",
"created_at": "2022-09-04T14:45:58.292408Z",
"structure_string": "Co4 P8 O28\n1.0\n6.186686 -0.085124 -1.903335\n0.519829 9.537784 4.691482\n0.001136 0.073119 9.708385\nCo P O\n4 8 28\ndirect\n0.724241 0.779483 0.092081 Co\n0.624539 0.754339 0.492439 Co\n0.276183 0.224039 0.898674 Co\n0.372248 0.251497 0.497646 Co\n0.888952 0.302515 0.548159 P\n0.078842 0.208582 0.182281 P\n0.107996 0.702913 0.442837 P\n0.920556 0.795834 0.807424 P\n0.697268 0.035626 0.187058 P\n0.582189 0.543635 0.309930 P\n0.414802 0.461917 0.681616 P\n0.303321 0.968713 0.802689 P\n0.363527 0.415909 0.843455 O\n-0.000385 0.286288 0.718318 O\n0.052273 0.281334 0.473850 O\n0.118975 0.174829 0.054384 O\n0.382637 0.063982 0.657154 O\n0.924522 0.086620 0.265337 O\n0.278626 0.198256 0.316653 O\n0.961390 0.353377 0.094577 O\n0.883974 0.827491 0.937839 O\n0.719642 0.808877 0.672615 O\n0.693735 0.210694 0.539247 O\n0.257934 0.050327 0.887926 O\n0.614988 0.941649 0.331413 O\n0.446824 0.837953 0.921105 O\n0.798299 0.463590 0.448629 O\n0.944345 0.725678 0.515838 O\n0.998106 0.717475 0.273234 O\n0.198035 0.541903 0.544086 O\n0.634567 0.588235 0.148705 O\n0.596958 0.563168 0.649297 O\n0.554352 0.683608 0.314372 O\n0.035839 0.650425 0.892553 O\n0.303720 0.794263 0.451525 O\n0.442229 0.322122 0.676392 O\n0.075986 0.917361 0.725316 O\n0.743503 0.953048 0.103093 O\n0.399484 0.442763 0.341796 O\n0.555695 0.166923 0.067138 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Co",
"P",
"O"
],
"chemical_system": "Co-O-P",
"density": 2.7083640415891366,
"density_atomic": 0.07003775890951339,
"volume": 571.120501609407,
"volume_molar": 8.59842012903414,
"formula_full": "Co4 P8 O28",
"formula_reduced": "CoP2O7",
"formula_anonymous": "AB2C7",
"energy": -292.52529365000004,
"energy_per_atom": -7.313132341250001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -266.73729365,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0000004,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:11.998000Z",
"spacegroup": 2
}
]
}