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{
"id": "mp-1226349",
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{
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{
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"structure_string": "Ba4 Fe8 F28\n1.0\n11.130567 0.000000 0.000000\n0.000000 5.585900 0.000000\n0.000000 0.712262 9.198054\nBa Fe F\n4 8 28\ndirect\n0.669082 0.771917 0.542285 Ba\n0.330918 0.228083 0.457715 Ba\n0.169082 0.228083 0.957715 Ba\n0.830918 0.771917 0.042285 Ba\n0.063634 0.816763 0.616467 Fe\n0.936366 0.183237 0.383533 Fe\n0.563634 0.183237 0.883533 Fe\n0.436366 0.816763 0.116467 Fe\n0.379239 0.693334 0.735505 Fe\n0.620761 0.306666 0.264495 Fe\n0.879239 0.306666 0.764495 Fe\n0.120761 0.693334 0.235505 Fe\n0.899740 0.859804 0.509105 F\n0.100260 0.140196 0.490895 F\n0.399740 0.140196 0.990895 F\n0.600260 0.859804 0.009105 F\n0.284755 0.407700 0.715705 F\n0.715245 0.592300 0.284295 F\n0.784755 0.592300 0.784295 F\n0.215245 0.407700 0.215705 F\n0.484076 0.986791 0.721563 F\n0.515924 0.013209 0.278437 F\n0.984076 0.013209 0.778437 F\n0.015924 0.986791 0.221563 F\n0.028810 0.496152 0.747521 F\n0.971190 0.503848 0.252479 F\n0.528810 0.503848 0.752479 F\n0.471190 0.496152 0.247521 F\n0.235603 0.899039 0.714248 F\n0.764397 0.100961 0.285752 F\n0.735603 0.100961 0.785752 F\n0.264397 0.899039 0.214248 F\n0.403617 0.716895 0.524332 F\n0.596383 0.283105 0.475668 F\n0.903617 0.283105 0.975668 F\n0.096383 0.716895 0.024332 F\n0.354989 0.655903 0.946251 F\n0.645011 0.344097 0.053749 F\n0.854989 0.344097 0.553749 F\n0.145011 0.655903 0.446251 F\n",
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"formula_full": "Ba4 Fe8 F28",
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{
"id": "mp-757208",
"created_at": "2022-09-04T14:39:10.396076Z",
"structure_string": "Li6 V4 Cr2 O12\n1.0\n0.000238 -1.551320 2.536617\n6.058330 -2.851218 -0.001286\n6.993950 8.269783 5.058797\nLi V Cr O\n6 4 2 12\ndirect\n0.333274 0.333444 0.083326 Li\n0.333263 0.333468 0.583310 Li\n0.997201 0.005652 0.249559 Li\n0.997236 0.005567 0.749574 Li\n0.669368 0.661118 0.417073 Li\n0.669369 0.661114 0.917028 Li\n0.999547 0.000926 0.000057 V\n0.667128 0.665735 0.666613 V\n0.999518 0.000982 0.500059 V\n0.667129 0.665749 0.166597 V\n0.333323 0.333364 0.333363 Cr\n0.333305 0.333387 0.833330 Cr\n0.494665 0.010750 0.881124 O\n0.494621 0.010929 0.381122 O\n0.172059 0.655735 0.285533 O\n0.172102 0.655610 0.785566 O\n0.163953 0.672247 0.047991 O\n0.163967 0.672216 0.547981 O\n0.502794 0.994354 0.618675 O\n0.502794 0.994429 0.118702 O\n0.830571 0.339017 0.216579 O\n0.830578 0.338948 0.716581 O\n0.836091 0.327708 0.450121 O\n0.836142 0.327555 0.950141 O\n",
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"density": 3.9915984178806116,
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"formula_full": "Li6 V4 Cr2 O12",
"formula_reduced": "Li3V2CrO6",
"formula_anonymous": "AB2C3D6",
"energy": -185.60953802,
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"updated_at": "2021-11-28T01:34:31.916000Z",
"spacegroup": 12
},
{
"id": "mp-1043246",
"created_at": "2022-09-04T14:39:06.009588Z",
"structure_string": "Mn4 Zn2 O10\n1.0\n1.839563 -4.847768 0.000000\n1.839563 4.847768 0.000000\n0.000000 0.000000 11.645003\nMn Zn O\n4 2 10\ndirect\n0.780907 0.219093 0.598379 Mn\n0.219093 0.780907 0.401621 Mn\n0.219093 0.780907 0.098379 Mn\n0.780907 0.219093 0.901621 Mn\n0.081995 0.918005 0.750000 Zn\n0.918005 0.081995 0.250000 Zn\n0.302314 0.697686 0.250000 O\n0.697686 0.302314 0.750000 O\n0.764876 0.235124 0.074924 O\n0.235124 0.764876 0.925076 O\n0.235124 0.764876 0.574924 O\n0.764876 0.235124 0.425076 O\n0.958754 0.041246 0.618320 O\n0.041246 0.958754 0.381680 O\n0.958754 0.041246 0.881680 O\n0.041246 0.958754 0.118320 O\n",
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"density": 4.082003249265228,
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"volume": 207.69502499764124,
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"formula_full": "Mn4 Zn2 O10",
"formula_reduced": "Mn2ZnO5",
"formula_anonymous": "AB2C5",
"energy": -113.20349465,
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{
"id": "mp-753765",
"created_at": "2022-09-04T14:39:16.903726Z",
"structure_string": "Li8 Cr6 Ni2 O16\n1.0\n5.122413 0.000000 0.000000\n1.707144 5.659747 0.000000\n2.542399 2.309963 10.079940\nLi Cr Ni O\n8 6 2 16\ndirect\n0.495708 0.316707 0.625223 Li\n0.503582 0.932984 0.875605 Li\n0.504292 0.683293 0.374777 Li\n0.496418 0.067016 0.124395 Li\n0.498500 0.809086 0.626291 Li\n0.500986 0.440980 0.874522 Li\n0.501500 0.190914 0.373709 Li\n0.499014 0.559020 0.125478 Li\n0.001426 0.124694 0.749997 Cr\n0.000000 0.500000 0.500000 Cr\n0.998574 0.875306 0.250003 Cr\n0.999690 0.251892 0.000562 Cr\n0.000000 0.000000 0.500000 Cr\n0.000310 0.748108 0.999438 Cr\n0.999555 0.624778 0.750447 Ni\n0.000445 0.375222 0.249553 Ni\n0.773033 0.720905 0.184414 O\n0.227001 0.540784 0.316246 O\n0.772999 0.459216 0.683754 O\n0.226967 0.279095 0.815586 O\n0.224670 0.911603 0.065702 O\n0.775330 0.088397 0.934298 O\n0.772243 0.838635 0.436502 O\n0.225635 0.662613 0.562591 O\n0.772214 0.209330 0.184659 O\n0.225588 0.029416 0.316593 O\n0.774412 0.970584 0.683407 O\n0.227786 0.790670 0.815341 O\n0.770846 0.588585 0.938074 O\n0.774365 0.337387 0.437409 O\n0.229154 0.411415 0.061926 O\n0.227757 0.161365 0.563498 O\n",
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"formula_full": "Li8 Cr6 Ni2 O16",
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{
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"structure_string": "Li4 V2 P2 C2 O14\n1.0\n8.413782 0.108849 0.000270\n0.475832 5.065488 -0.000165\n0.000209 -0.000229 6.450784\nLi V P C O\n4 2 2 2 14\ndirect\n0.100655 0.787130 0.245374 Li\n0.276649 0.269779 0.457959 Li\n0.723367 0.730186 0.957915 Li\n0.899314 0.212799 0.745326 Li\n0.323978 0.799074 0.757693 V\n0.676005 0.200991 0.257553 V\n0.417344 0.730546 0.253092 P\n0.582657 0.269478 0.753027 P\n0.044596 0.679955 0.748461 C\n0.955424 0.320011 0.248424 C\n0.071831 0.929015 0.760293 O\n0.090766 0.401281 0.275295 O\n0.174584 0.516673 0.712643 O\n0.303569 0.789176 0.063841 O\n0.309684 0.844830 0.436792 O\n0.427839 0.137550 0.732087 O\n0.456642 0.428552 0.284867 O\n0.543359 0.571471 0.784888 O\n0.572143 0.862507 0.232063 O\n0.696378 0.210876 0.563720 O\n0.690349 0.155159 0.936672 O\n0.825466 0.483354 0.212573 O\n0.909255 0.598633 0.775258 O\n0.928147 0.070975 0.260206 O\n",
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"formula_full": "Li4 V2 P2 C2 O14",
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{
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"structure_string": "Ce1 Er3\n1.0\n-2.496219 2.496219 4.970452\n2.496219 -2.496219 4.970452\n2.496219 2.496219 -4.970452\nCe Er\n1 3\ndirect\n0.000000 0.000000 0.000000 Ce\n0.750000 0.250000 0.500000 Er\n0.250000 0.750000 0.500000 Er\n0.500000 0.500000 0.000000 Er\n",
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{
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"structure_string": "Na12 Co2 Se8\n1.0\n4.663161 -8.076831 0.000000\n4.663161 8.076831 0.000000\n0.000000 0.000000 7.207812\nNa Co Se\n12 2 8\ndirect\n0.148348 0.851652 0.532602 Na\n0.296696 0.148348 0.032602 Na\n0.851652 0.703304 0.032602 Na\n0.148348 0.296696 0.532602 Na\n0.703304 0.851652 0.532602 Na\n0.851652 0.148348 0.032602 Na\n0.529028 0.470972 0.358862 Na\n0.058056 0.529028 0.858862 Na\n0.470972 0.941944 0.858862 Na\n0.529028 0.058056 0.358862 Na\n0.941944 0.470972 0.358862 Na\n0.470972 0.529028 0.858862 Na\n0.333333 0.666667 0.243733 Co\n0.666667 0.333333 0.743733 Co\n0.333333 0.666667 0.582808 Se\n0.666667 0.333333 0.082808 Se\n0.189369 0.810631 0.135922 Se\n0.378737 0.189369 0.635922 Se\n0.810631 0.621263 0.635922 Se\n0.189369 0.378737 0.135922 Se\n0.621263 0.810631 0.135922 Se\n0.810631 0.189369 0.635922 Se\n",
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{
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"structure_string": "Ce4 Si4 Pd8\n1.0\n5.621621 0.000000 0.000000\n0.000000 6.876253 0.000000\n0.000000 0.000000 7.698924\nCe Si Pd\n4 4 8\ndirect\n0.853471 0.250000 0.533364 Ce\n0.646529 0.250000 0.033364 Ce\n0.146529 0.750000 0.466636 Ce\n0.353471 0.750000 0.966636 Ce\n0.153845 0.250000 0.877934 Si\n0.346155 0.250000 0.377934 Si\n0.846155 0.750000 0.122066 Si\n0.653845 0.750000 0.622066 Si\n0.406254 0.050007 0.675491 Pd\n0.093746 0.449993 0.175491 Pd\n0.593746 0.550007 0.324509 Pd\n0.906254 0.949993 0.824509 Pd\n0.593746 0.949993 0.324509 Pd\n0.906254 0.550007 0.824509 Pd\n0.406254 0.449993 0.675491 Pd\n0.093746 0.050007 0.175491 Pd\n",
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{
"id": "mp-1208133",
"created_at": "2022-09-04T14:39:10.382482Z",
"structure_string": "Yb6 N8 O33\n1.0\n9.338219 0.000000 0.000000\n-1.165396 9.547063 0.000000\n-3.502569 -4.651957 8.138070\nYb N O\n6 8 33\ndirect\n0.872305 0.786296 0.648217 Yb\n0.127695 0.213704 0.351783 Yb\n0.785492 0.385416 0.153784 Yb\n0.214508 0.614584 0.846216 Yb\n0.786697 0.343829 0.535814 Yb\n0.213303 0.656171 0.464186 Yb\n0.740177 0.509784 0.871388 N\n0.259823 0.490216 0.128612 N\n0.887754 0.089008 0.669703 N\n0.112246 0.910992 0.330297 N\n0.539083 0.820040 0.669873 N\n0.460917 0.179960 0.330127 N\n0.451654 0.220246 0.915912 N\n0.548346 0.779754 0.084088 N\n0.731670 0.559678 0.373534 O\n0.268330 0.440322 0.626466 O\n0.897374 0.229053 0.690366 O\n0.102626 0.770947 0.309634 O\n0.311217 0.149825 0.810568 O\n0.688783 0.850175 0.189432 O\n0.677444 0.388812 0.726867 O\n0.322556 0.611188 0.273133 O\n0.949141 0.609512 0.737086 O\n0.050859 0.390488 0.262914 O\n0.110976 0.706289 0.656024 O\n0.889024 0.293711 0.343976 O\n0.782056 0.966331 0.539111 O\n0.217944 0.033669 0.460889 O\n0.530876 0.160727 0.999422 O\n0.469124 0.839273 0.000578 O\n0.848258 0.651875 0.371657 O\n0.151742 0.348125 0.628343 O\n0.721956 0.641592 0.891826 O\n0.278044 0.358408 0.108174 O\n0.013896 0.929594 0.218295 O\n0.986104 0.070406 0.781705 O\n0.000000 0.500000 0.500000 O\n0.822184 0.492661 0.990845 O\n0.177816 0.507339 0.009155 O\n0.485064 0.666646 0.599183 O\n0.514936 0.333354 0.400817 O\n0.689287 0.891847 0.746138 O\n0.310713 0.108153 0.253862 O\n0.527752 0.358954 0.949155 O\n0.472248 0.641046 0.050845 O\n0.439489 0.897576 0.660020 O\n0.560511 0.102424 0.339980 O\n",
"nsites": 47,
"nelements": 3,
"elements": [
"Yb",
"N",
"O"
],
"chemical_system": "N-O-Yb",
"density": 3.8411091452478985,
"density_atomic": 0.0647802461013452,
"volume": 725.5298154698431,
"volume_molar": 9.296261009226003,
"formula_full": "Yb6 N8 O33",
"formula_reduced": "Yb6N8O33",
"formula_anonymous": "A6B8C33",
"energy": -287.82133032,
"energy_per_atom": -6.123858091914894,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -282.50833032,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.223000Z",
"spacegroup": 2
},
{
"id": "mp-796008",
"created_at": "2022-09-04T14:39:23.674156Z",
"structure_string": "Mn1 Sb2 F12\n1.0\n5.360693 0.000000 0.000000\n-2.637459 -5.007308 0.000000\n0.210636 2.812852 -8.823251\nMn Sb F\n1 2 12\ndirect\n0.500000 0.500000 0.500000 Mn\n0.225772 0.486172 0.759111 Sb\n0.774228 0.513828 0.240889 Sb\n0.051264 0.648888 0.792771 F\n0.948736 0.351112 0.207229 F\n0.978547 0.035578 0.860208 F\n0.539946 0.033564 0.372843 F\n0.460054 0.966436 0.627157 F\n0.051747 0.387068 0.426187 F\n0.948253 0.612932 0.573813 F\n0.598867 0.601911 0.317548 F\n0.401133 0.398089 0.682452 F\n0.482353 0.619903 0.077694 F\n0.517647 0.380097 0.922306 F\n0.021453 0.964422 0.139792 F\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Mn",
"Sb",
"F"
],
"chemical_system": "F-Mn-Sb",
"density": 3.6909926517022287,
"density_atomic": 0.06333406783176994,
"volume": 236.83935855570653,
"volume_molar": 9.508533031537166,
"formula_full": "Mn1 Sb2 F12",
"formula_reduced": "MnSb2F12",
"formula_anonymous": "AB2C12",
"energy": -27.27014324,
"energy_per_atom": -1.8180095493333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.05814324,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.8102651,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.009000Z",
"spacegroup": 2
}
]
}