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{
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{
"id": "mp-1099279",
"created_at": "2022-09-04T14:39:58.519143Z",
"structure_string": "Sr1 Mg6 Fe1\n1.0\n3.195899 -6.113392 0.000000\n3.195899 6.113392 0.000000\n0.000000 0.000000 5.011099\nSr Mg Fe\n1 6 1\ndirect\n0.309359 0.690641 0.500000 Sr\n0.180840 0.299005 0.000000 Mg\n0.700995 0.819160 0.000000 Mg\n0.678172 0.321828 0.000000 Mg\n0.316988 0.162061 0.500000 Mg\n0.837939 0.683012 0.500000 Mg\n0.841100 0.158900 0.500000 Mg\n0.134607 0.865393 0.000000 Fe\n",
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{
"id": "mp-1277299",
"created_at": "2022-09-04T14:39:59.274133Z",
"structure_string": "Rb4 Co2 O6\n1.0\n0.000017 0.000019 5.403152\n6.357429 0.096439 0.000021\n-2.154499 5.982012 0.000014\nRb Co O\n4 2 6\ndirect\n0.741532 0.183291 0.505105 Rb\n0.241543 0.494877 0.816680 Rb\n0.741532 0.505105 0.183292 Rb\n0.241543 0.816680 0.494877 Rb\n0.739548 0.926439 0.926439 Co\n0.239543 0.073568 0.073568 Co\n0.237740 0.316841 0.316844 O\n0.737756 0.683170 0.683167 O\n0.989815 0.116960 0.882762 O\n0.489815 0.117252 0.883056 O\n0.989815 0.882760 0.116959 O\n0.489816 0.883055 0.117251 O\n",
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"volume": 206.60569535288693,
"volume_molar": 10.368404826939692,
"formula_full": "Rb4 Co2 O6",
"formula_reduced": "Rb2CoO3",
"formula_anonymous": "AB2C3",
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"total_magnetization": 1e-07,
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"updated_at": "2021-11-28T01:34:43.152000Z",
"spacegroup": 63
},
{
"id": "mp-754608",
"created_at": "2022-09-04T14:39:58.549464Z",
"structure_string": "V4 Si4 O12\n1.0\n-0.979206 -0.000006 4.958919\n4.853476 4.568484 0.051087\n-4.853467 4.568474 -0.051095\nV Si O\n4 4 12\ndirect\n0.250017 0.905737 0.905745 V\n0.249996 0.276503 0.276486 V\n0.749974 0.094246 0.094262 V\n0.750002 0.723498 0.723493 V\n0.710592 0.208406 0.612552 Si\n0.210598 0.387447 0.791602 Si\n0.789408 0.612553 0.208405 Si\n0.289404 0.791602 0.387448 Si\n0.649865 0.032909 0.780190 O\n0.149873 0.219807 0.967110 O\n0.850136 0.780191 0.032908 O\n0.350131 0.967110 0.219811 O\n0.915486 0.405590 0.704124 O\n0.415477 0.295873 0.594408 O\n0.584517 0.704126 0.405591 O\n0.084521 0.594409 0.295870 O\n0.854215 0.144333 0.393908 O\n0.354212 0.606083 0.855668 O\n0.645780 0.393909 0.144335 O\n0.145794 0.855667 0.606084 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"V",
"Si",
"O"
],
"chemical_system": "O-Si-V",
"density": 3.8287414944775016,
"density_atomic": 0.09075844880135737,
"volume": 220.3651589922379,
"volume_molar": 6.635350030255182,
"formula_full": "V4 Si4 O12",
"formula_reduced": "VSiO3",
"formula_anonymous": "ABC3",
"energy": -173.58838253000002,
"energy_per_atom": -8.679419126500001,
"energy_above_hull": null,
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"total_magnetization": 1.5e-06,
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"updated_at": "2021-11-28T01:34:41.440000Z",
"spacegroup": 15
},
{
"id": "mp-1026670",
"created_at": "2022-09-04T14:39:58.551284Z",
"structure_string": "Na1 Mg14 Nb1\n1.0\n6.443884 0.000000 0.000000\n-3.221942 5.580567 -0.000000\n-0.000000 -0.000000 10.045018\nNa Mg Nb\n1 14 1\ndirect\n0.166667 0.333333 0.125000 Na\n0.169581 0.834790 0.125000 Mg\n0.168433 0.834216 0.625000 Mg\n0.665210 0.330419 0.125000 Mg\n0.665784 0.331567 0.625000 Mg\n0.665210 0.834790 0.125000 Mg\n0.665784 0.834216 0.625000 Mg\n0.330383 0.169617 0.383170 Mg\n0.330383 0.169617 0.866830 Mg\n0.330383 0.660768 0.383170 Mg\n0.330383 0.660768 0.866830 Mg\n0.839232 0.169617 0.383170 Mg\n0.839232 0.169617 0.866830 Mg\n0.833333 0.666667 0.374999 Mg\n0.833333 0.666667 0.875001 Mg\n0.166667 0.333333 0.625000 Nb\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Mg-Na-Nb",
"density": 2.0969853294554377,
"density_atomic": 0.04429382881630099,
"volume": 361.2241349998555,
"volume_molar": 13.595891167989826,
"formula_full": "Na1 Mg14 Nb1",
"formula_reduced": "NaMg14Nb",
"formula_anonymous": "ABC14",
"energy": -32.1497357,
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"total_magnetization": 7e-06,
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"updated_at": "2021-11-28T01:34:50.260000Z",
"spacegroup": 187
},
{
"id": "mp-753026",
"created_at": "2022-09-04T14:39:58.556729Z",
"structure_string": "Zn4 Co4 O12\n1.0\n4.290982 4.776436 0.000000\n-4.290982 4.776436 0.000000\n0.000000 0.624040 5.052639\nZn Co O\n4 4 12\ndirect\n0.781012 0.588381 0.198802 Zn\n0.588381 0.781012 0.698802 Zn\n0.411619 0.218988 0.301198 Zn\n0.218988 0.411619 0.801198 Zn\n0.911429 0.088571 0.250000 Co\n0.745919 0.254081 0.750000 Co\n0.254081 0.745919 0.250000 Co\n0.088571 0.911429 0.750000 Co\n0.981057 0.816364 0.107536 O\n0.870288 0.333144 0.408085 O\n0.816364 0.981057 0.607536 O\n0.734708 0.519778 0.847694 O\n0.519778 0.734708 0.347694 O\n0.666856 0.129712 0.091915 O\n0.333144 0.870288 0.908085 O\n0.480222 0.265292 0.652306 O\n0.265292 0.480222 0.152306 O\n0.183636 0.018943 0.392464 O\n0.129712 0.666856 0.591915 O\n0.018943 0.183636 0.892464 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
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"Co",
"O"
],
"chemical_system": "Co-O-Zn",
"density": 5.526971835232615,
"density_atomic": 0.09656529561693487,
"volume": 207.1137448730862,
"volume_molar": 6.236340624782268,
"formula_full": "Zn4 Co4 O12",
"formula_reduced": "ZnCoO3",
"formula_anonymous": "ABC3",
"energy": -119.47120264,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:07.492000Z",
"spacegroup": 15
},
{
"id": "mp-863438",
"created_at": "2022-09-04T14:39:58.884478Z",
"structure_string": "Ta4 Co8 O18\n1.0\n2.603965 -4.510200 0.000000\n2.603965 4.510200 0.000000\n0.000000 0.000000 14.314736\nTa Co O\n4 8 18\ndirect\n0.000000 0.000000 0.643287 Ta\n0.000000 0.000000 0.856713 Ta\n0.000000 0.000000 0.143287 Ta\n0.000000 0.000000 0.356713 Ta\n0.333333 0.666667 0.514615 Co\n0.333333 0.666667 0.808344 Co\n0.333333 0.666667 0.308344 Co\n0.333333 0.666667 0.014615 Co\n0.666667 0.333333 0.691656 Co\n0.666667 0.333333 0.191656 Co\n0.666667 0.333333 0.485385 Co\n0.666667 0.333333 0.985385 Co\n0.000000 0.712293 0.250000 O\n0.021642 0.679997 0.915531 O\n0.320003 0.978358 0.415531 O\n0.000000 0.287707 0.750000 O\n0.021642 0.341645 0.415531 O\n0.320003 0.341645 0.915531 O\n0.287707 0.287707 0.250000 O\n0.341645 0.320003 0.584469 O\n0.658355 0.978358 0.915531 O\n0.287707 0.000000 0.750000 O\n0.341645 0.021642 0.084469 O\n0.658355 0.679997 0.415531 O\n0.712293 0.712293 0.750000 O\n0.679997 0.658355 0.084469 O\n0.978358 0.658355 0.584469 O\n0.679997 0.021642 0.584469 O\n0.712293 0.000000 0.250000 O\n0.978358 0.320003 0.084469 O\n",
"nsites": 30,
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"elements": [
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"O"
],
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"density": 7.325176331153413,
"density_atomic": 0.08922303106656872,
"volume": 336.2360552133361,
"volume_molar": 6.749536176939473,
"formula_full": "Ta4 Co8 O18",
"formula_reduced": "Ta2Co4O9",
"formula_anonymous": "A2B4C9",
"energy": -260.68872182,
"energy_per_atom": -8.689624060666667,
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"updated_at": "2021-11-28T01:34:54.630000Z",
"spacegroup": 165
},
{
"id": "mp-1245881",
"created_at": "2022-09-04T14:39:58.900343Z",
"structure_string": "Mn6 Ga6 N10\n1.0\n5.909501 0.793226 -0.457069\n0.163544 6.106186 0.577468\n-2.885088 -2.062464 7.378093\nMn Ga N\n6 6 10\ndirect\n0.862095 0.377205 0.700828 Mn\n0.137905 0.622795 0.299172 Mn\n0.686233 0.712817 0.923585 Mn\n0.313767 0.287183 0.076415 Mn\n0.673698 0.516714 0.281381 Mn\n0.326302 0.483286 0.718619 Mn\n0.871741 0.198744 0.015009 Ga\n0.128259 0.801256 0.984991 Ga\n0.658670 0.839466 0.636110 Ga\n0.341330 0.160534 0.363890 Ga\n0.189008 0.996994 0.676780 Ga\n0.810992 0.003006 0.323220 Ga\n0.212440 0.292592 0.811222 N\n0.787560 0.707408 0.188778 N\n0.764753 0.552694 0.519830 N\n0.235247 0.447306 0.480170 N\n0.667045 0.404711 0.827341 N\n0.332955 0.595289 0.172659 N\n0.219612 0.929879 0.443049 N\n0.780388 0.070121 0.556951 N\n0.316642 0.775309 0.838597 N\n0.683358 0.224691 0.161403 N\n",
"nsites": 22,
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"volume": 263.0964922549998,
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"formula_full": "Mn6 Ga6 N10",
"formula_reduced": "Mn3Ga3N5",
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"energy": -160.85119912000002,
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"spacegroup": 2
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{
"id": "mp-1257684",
"created_at": "2022-09-04T14:39:58.910976Z",
"structure_string": "Al4 Cu6 Se12\n1.0\n-2.739814 2.739814 16.838093\n2.739814 -2.739814 16.838093\n2.739814 2.739814 -16.838093\nAl Cu Se\n4 6 12\ndirect\n0.919100 0.419100 0.500000 Al\n0.580900 0.080900 0.500000 Al\n0.169100 0.169100 0.000000 Al\n0.830900 0.830900 0.000000 Al\n0.750000 0.250000 0.500000 Cu\n0.418579 0.918579 0.500000 Cu\n0.081421 0.581421 0.500000 Cu\n0.668579 0.668579 0.000000 Cu\n0.331421 0.331421 0.000000 Cu\n0.000000 0.000000 0.000000 Cu\n0.965328 0.469039 0.014556 Se\n0.618655 0.125000 0.993655 Se\n0.295516 0.780961 0.996289 Se\n0.530961 0.545516 0.496289 Se\n0.219039 0.215328 0.514556 Se\n0.875000 0.868655 0.493655 Se\n0.049228 0.034672 0.503711 Se\n0.700772 0.704484 0.485444 Se\n0.375000 0.381345 0.506345 Se\n0.454484 0.950772 0.985444 Se\n0.131345 0.625000 0.006345 Se\n0.784672 0.299228 0.003711 Se\n",
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],
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"density": 4.718748488957622,
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"formula_full": "Al4 Cu6 Se12",
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},
{
"id": "mp-754271",
"created_at": "2022-09-04T14:39:58.915345Z",
"structure_string": "Mn6 O4 F8\n1.0\n4.795100 0.000001 0.053929\n0.000001 4.683570 0.000006\n0.109087 0.000012 9.727365\nMn O F\n6 4 8\ndirect\n0.965290 0.977246 0.008165 Mn\n0.999978 0.999957 0.333327 Mn\n0.034775 0.022792 0.658485 Mn\n0.499987 0.499991 0.833327 Mn\n0.534713 0.477153 0.158509 Mn\n0.465300 0.522791 0.508165 Mn\n0.193408 0.828541 0.499989 O\n0.306587 0.328548 0.666680 O\n0.693407 0.671463 0.999991 O\n0.806585 0.171466 0.166678 O\n0.217970 0.771397 0.170230 F\n0.185184 0.805813 0.845557 F\n0.282023 0.271404 0.996438 F\n0.314805 0.305806 0.321115 F\n0.685181 0.694197 0.345558 F\n0.717975 0.728618 0.670229 F\n0.782021 0.228610 0.496439 F\n0.814810 0.194206 0.821113 F\n",
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"density": 4.1478091530795975,
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"formula_full": "Mn6 O4 F8",
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{
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