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{
"id": "mp-1191980",
"created_at": "2022-09-04T14:47:18.892240Z",
"structure_string": "Na4 Ge2 O18\n1.0\n5.105691 0.000000 0.000000\n0.000000 6.537545 0.000000\n0.000000 0.908418 11.500831\nNa Ge O\n4 2 18\ndirect\n0.050678 0.125406 0.607149 Na\n0.550678 0.874594 0.392851 Na\n0.170808 0.625539 0.916554 Na\n0.670808 0.374461 0.083446 Na\n0.429960 0.192882 0.827037 Ge\n0.929960 0.807118 0.172963 Ge\n0.405088 0.291561 0.685123 O\n0.905088 0.708439 0.314877 O\n0.448894 0.894937 0.817373 O\n0.948894 0.105063 0.182627 O\n0.368830 0.311260 0.950398 O\n0.868830 0.688740 0.049602 O\n0.828660 0.207749 0.865898 O\n0.328660 0.792251 0.134102 O\n0.601000 0.851118 0.711877 O\n0.101000 0.148882 0.288123 O\n0.708509 0.381529 0.495240 O\n0.208509 0.618471 0.504760 O\n0.065959 0.654484 0.587391 O\n0.565959 0.345516 0.412609 O\n0.482451 0.915644 0.614501 O\n0.982451 0.084356 0.385499 O\n0.000463 0.095565 0.811301 O\n0.500463 0.904435 0.188699 O\n",
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{
"id": "mp-1078398",
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"structure_string": "Ce2 As2 O6\n1.0\n5.329352 0.000000 0.000000\n0.000000 4.409537 0.000000\n0.000000 1.634977 5.965962\nCe As O\n2 2 6\ndirect\n0.750000 0.663047 0.702010 Ce\n0.250000 0.336953 0.297990 Ce\n0.750000 0.920552 0.141417 As\n0.250000 0.079448 0.858583 As\n0.750000 0.336315 0.115495 O\n0.250000 0.663685 0.884505 O\n0.500903 0.805164 0.344547 O\n0.000903 0.194836 0.655453 O\n0.499097 0.194836 0.655453 O\n0.999097 0.805164 0.344547 O\n",
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"formula_full": "Ce2 As2 O6",
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"updated_at": "2021-11-28T01:38:04.580000Z",
"spacegroup": 11
},
{
"id": "mp-759002",
"created_at": "2022-09-04T14:47:18.900009Z",
"structure_string": "K8 Li10 Fe4 O16\n1.0\n5.603636 0.000000 0.000000\n-0.060950 8.912602 0.000000\n-1.638597 -0.263318 10.755737\nK Li Fe O\n8 10 4 16\ndirect\n0.173395 0.994530 0.875264 K\n0.095193 0.741752 0.362747 K\n0.421615 0.508496 0.650511 K\n0.326342 0.259511 0.135657 K\n0.678287 0.728191 0.868849 K\n0.561688 0.536660 0.316459 K\n0.884131 0.252421 0.657261 K\n0.786989 0.964132 0.145603 K\n0.099789 0.754027 0.695629 Li\n0.274930 0.484070 0.925144 Li\n0.196987 0.988585 0.570891 Li\n0.403909 0.244039 0.804364 Li\n0.378451 0.971401 0.294896 Li\n0.592504 0.015637 0.698956 Li\n0.720646 0.508417 0.067130 Li\n0.801413 0.028699 0.432070 Li\n0.914302 0.253892 0.303995 Li\n0.953681 0.472375 0.492703 Li\n0.336741 0.217849 0.450292 Fe\n0.673367 0.797385 0.551566 Fe\n0.204512 0.718409 0.058719 Fe\n0.812798 0.270313 0.944216 Fe\n0.113384 0.283505 0.894563 O\n0.180898 0.702482 0.882253 O\n0.122366 0.058444 0.380988 O\n0.167270 0.398356 0.405110 O\n0.375533 0.188857 0.626649 O\n0.277552 0.913871 0.113407 O\n0.402446 0.820611 0.637581 O\n0.387591 0.554307 0.094266 O\n0.594034 0.416943 0.881781 O\n0.620621 0.208133 0.375043 O\n0.668989 0.099083 0.867059 O\n0.614441 0.836949 0.381281 O\n0.846655 0.613271 0.587865 O\n0.887422 0.952358 0.625255 O\n0.835947 0.298023 0.113175 O\n0.926814 0.682405 0.117938 O\n",
"nsites": 38,
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"elements": [
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"density": 2.663320602420171,
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"volume": 537.1735301358375,
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"formula_full": "K8 Li10 Fe4 O16",
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"spacegroup": 1
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{
"id": "mp-1286090",
"created_at": "2022-09-04T14:47:18.907600Z",
"structure_string": "Li6 Fe4 O12\n1.0\n-0.912609 1.567538 -4.802095\n2.554788 -4.430199 0.092656\n-7.474035 -4.332012 -0.013656\nLi Fe O\n6 4 12\ndirect\n0.000031 0.250048 0.250148 Li\n0.000108 0.750111 0.750135 Li\n0.999144 0.750892 0.094937 Li\n0.999776 0.250554 0.599405 Li\n0.000229 0.249462 0.900790 Li\n0.000772 0.749118 0.405430 Li\n0.501501 0.249355 0.416716 Fe\n0.500801 0.748818 0.579962 Fe\n0.499164 0.751240 0.919943 Fe\n0.498516 0.250728 0.083111 Fe\n0.264945 0.551286 0.749927 O\n0.262007 0.051463 0.248524 O\n0.738133 0.448609 0.251421 O\n0.735048 0.948676 0.749874 O\n0.261046 0.492624 0.057362 O\n0.279608 0.983235 0.562570 O\n0.722276 0.519757 0.564577 O\n0.737558 0.005652 0.057018 O\n0.720361 0.516756 0.937392 O\n0.739091 0.007202 0.442553 O\n0.262314 0.494447 0.442871 O\n0.277571 0.979967 0.935336 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
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],
"chemical_system": "Fe-Li-O",
"density": 3.6018161545808165,
"density_atomic": 0.10441455918323606,
"volume": 210.69858621336917,
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"formula_full": "Li6 Fe4 O12",
"formula_reduced": "Li3(FeO3)2",
"formula_anonymous": "A2B3C6",
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"updated_at": "2021-11-28T01:38:02.749000Z",
"spacegroup": 10
},
{
"id": "mp-1039255",
"created_at": "2022-09-04T14:47:18.932203Z",
"structure_string": "Mg4 Cd2\n1.0\n1.613292 -8.089837 0.000000\n1.613292 8.089837 0.000000\n0.000000 0.000000 5.153413\nMg Cd\n4 2\ndirect\n0.612692 0.387308 0.250000 Mg\n0.943571 0.056429 0.250000 Mg\n0.056429 0.943571 0.750000 Mg\n0.387308 0.612692 0.750000 Mg\n0.279447 0.720553 0.250000 Cd\n0.720553 0.279447 0.750000 Cd\n",
"nsites": 6,
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"volume": 134.51716189239448,
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"formula_full": "Mg4 Cd2",
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"energy": -8.62516455,
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{
"id": "mp-997630",
"created_at": "2022-09-04T14:47:18.938549Z",
"structure_string": "Zn12 O12\n1.0\n1.527739 -2.646121 0.000000\n1.527739 2.646121 0.000000\n0.000000 0.000000 30.409913\nZn O\n12 12\ndirect\n0.333333 0.666667 0.834938 Zn\n0.666667 0.333333 0.165062 Zn\n0.666667 0.333333 0.334938 Zn\n0.333333 0.666667 0.665062 Zn\n0.333333 0.666667 0.417472 Zn\n0.666667 0.333333 0.582528 Zn\n0.666667 0.333333 0.917472 Zn\n0.333333 0.666667 0.082528 Zn\n0.000000 0.000000 0.250000 Zn\n0.000000 0.000000 0.750000 Zn\n0.000000 0.000000 0.000000 Zn\n0.000000 0.000000 0.500000 Zn\n0.333333 0.666667 0.958731 O\n0.666667 0.333333 0.041269 O\n0.666667 0.333333 0.458731 O\n0.333333 0.666667 0.541269 O\n0.333333 0.666667 0.206158 O\n0.666667 0.333333 0.793842 O\n0.666667 0.333333 0.706158 O\n0.333333 0.666667 0.293842 O\n0.000000 0.000000 0.123759 O\n0.000000 0.000000 0.876241 O\n0.000000 0.000000 0.623759 O\n0.000000 0.000000 0.376241 O\n",
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"spacegroup": 194
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{
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"structure_string": "Ho4 Mn4 Ge4\n1.0\n4.094812 0.000000 0.000000\n0.000000 7.042692 0.000000\n0.000000 0.000000 7.898175\nHo Mn Ge\n4 4 4\ndirect\n0.250000 0.522831 0.183210 Ho\n0.750000 0.477169 0.816790 Ho\n0.250000 0.022831 0.316790 Ho\n0.750000 0.977169 0.683210 Ho\n0.750000 0.366781 0.443964 Mn\n0.250000 0.133219 0.943964 Mn\n0.750000 0.866781 0.056036 Mn\n0.250000 0.633219 0.556036 Mn\n0.250000 0.274794 0.617041 Ge\n0.750000 0.225206 0.117041 Ge\n0.250000 0.774794 0.882959 Ge\n0.750000 0.725206 0.382959 Ge\n",
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"volume": 227.77151747786374,
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"formula_full": "Ho4 Mn4 Ge4",
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{
"id": "mp-1520455",
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"structure_string": "Ba2 La1 Bi1 O6\n1.0\n0.000000 -4.469637 -4.469637\n4.469637 0.000000 -4.469637\n4.469637 -4.469637 0.000000\nBa La Bi O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 La\n0.000000 0.000000 0.000000 Bi\n0.761348 0.238652 0.238652 O\n0.238652 0.761348 0.761348 O\n0.761348 0.238652 0.761348 O\n0.238652 0.761348 0.238652 O\n0.761348 0.761348 0.238652 O\n0.238652 0.238652 0.761348 O\n",
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{
"id": "mp-1201591",
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"structure_string": "La3 Cd33\n1.0\n9.487197 0.000000 0.000000\n0.000000 9.487197 0.000000\n0.000000 0.000000 9.487197\nLa Cd\n3 33\ndirect\n0.500000 0.000000 0.000000 La\n0.000000 0.000000 0.500000 La\n0.000000 0.500000 0.000000 La\n0.500000 0.500000 0.500000 Cd\n0.154842 0.154842 0.845158 Cd\n0.154842 0.845158 0.154842 Cd\n0.845158 0.154842 0.154842 Cd\n0.845158 0.845158 0.845158 Cd\n0.845158 0.845158 0.154842 Cd\n0.845158 0.154842 0.845158 Cd\n0.154842 0.845158 0.845158 Cd\n0.154842 0.154842 0.154842 Cd\n0.000000 0.345921 0.654079 Cd\n0.345921 0.345921 0.000000 Cd\n0.345921 0.000000 0.654079 Cd\n0.000000 0.654079 0.345921 Cd\n0.345921 0.654079 0.000000 Cd\n0.345921 0.000000 0.345921 Cd\n0.000000 0.345921 0.345921 Cd\n0.654079 0.345921 0.000000 Cd\n0.654079 0.000000 0.345921 Cd\n0.000000 0.654079 0.654079 Cd\n0.654079 0.654079 0.000000 Cd\n0.654079 0.000000 0.654079 Cd\n0.500000 0.266827 0.733173 Cd\n0.266827 0.266827 0.500000 Cd\n0.266827 0.500000 0.733173 Cd\n0.500000 0.733173 0.266827 Cd\n0.266827 0.733173 0.500000 Cd\n0.266827 0.500000 0.266827 Cd\n0.500000 0.266827 0.266827 Cd\n0.733173 0.266827 0.500000 Cd\n0.733173 0.500000 0.266827 Cd\n0.500000 0.733173 0.733173 Cd\n0.733173 0.733173 0.500000 Cd\n0.733173 0.500000 0.733173 Cd\n",
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{
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"structure_string": "Ca1 Mg1 S2\n1.0\n6.405383 -1.937946 0.000000\n6.405383 1.937946 0.000000\n5.819059 0.000000 3.305015\nCa Mg S\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Mg\n0.242897 0.242897 0.242897 S\n0.757103 0.757103 0.757103 S\n",
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{
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"formula_anonymous": "ABC",
"energy": -17.17283652,
"energy_per_atom": -5.72427884,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.17283652,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010504,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:00.225000Z",
"spacegroup": 216
},
{
"id": "mp-1080527",
"created_at": "2022-09-04T14:47:18.920104Z",
"structure_string": "Sn1 Br6 N2\n1.0\n0.000000 5.277127 5.277127\n5.277127 0.000000 5.277127\n5.277127 5.277127 0.000000\nSn Br N\n1 6 2\ndirect\n0.000000 0.000000 0.000000 Sn\n0.750993 0.750993 0.249007 Br\n0.249007 0.750993 0.249007 Br\n0.750993 0.249007 0.249007 Br\n0.249007 0.249007 0.750993 Br\n0.750993 0.249007 0.750993 Br\n0.249007 0.750993 0.750993 Br\n0.750000 0.750000 0.750000 N\n0.250000 0.250000 0.250000 N\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Sn",
"Br",
"N"
],
"chemical_system": "Br-N-Sn",
"density": 3.5375537320785804,
"density_atomic": 0.030621035678184336,
"volume": 293.9155975841785,
"volume_molar": 19.66667889123821,
"formula_full": "Sn1 Br6 N2",
"formula_reduced": "Sn(Br3N)2",
"formula_anonymous": "AB2C6",
"energy": -25.68829627,
"energy_per_atom": -2.854255141111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.76229627,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.4632025,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:05.052000Z",
"spacegroup": 225
}
]
}