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{
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{
"id": "mp-866207",
"created_at": "2022-09-04T14:40:03.706654Z",
"structure_string": "Lu1 Cd1 Pd2\n1.0\n0.000000 3.353809 3.353809\n3.353809 0.000000 3.353809\n3.353809 3.353809 0.000000\nLu Cd Pd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Lu\n0.500000 0.500000 0.500000 Cd\n0.250000 0.250000 0.250000 Pd\n0.750000 0.750000 0.750000 Pd\n",
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{
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"spacegroup": 225
},
{
"id": "mp-1205780",
"created_at": "2022-09-04T14:40:03.719716Z",
"structure_string": "Er7 Te2 Pt2\n1.0\n-1.972151 4.796644 7.778258\n1.972151 -4.796644 7.778258\n1.972151 4.796644 -7.778258\nEr Te Pt\n7 2 2\ndirect\n0.715236 0.130760 0.584476 Er\n0.453716 0.869240 0.584476 Er\n0.693234 0.315917 0.377318 Er\n0.061401 0.684083 0.377318 Er\n0.087744 0.355613 0.732130 Er\n0.376517 0.644387 0.732130 Er\n0.999970 0.000000 0.999970 Er\n0.737093 0.500000 0.237093 Te\n0.337535 0.000000 0.337535 Te\n0.311087 0.237740 0.073347 Pt\n0.835607 0.762260 0.073347 Pt\n",
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"density": 10.24679950701712,
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"volume": 294.3201436166849,
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"formula_full": "Er7 Te2 Pt2",
"formula_reduced": "Er7(TePt)2",
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"spacegroup": 44
},
{
"id": "mp-773526",
"created_at": "2022-09-04T14:40:03.724119Z",
"structure_string": "Na12 Cr4 B8 O24\n1.0\n9.213725 0.000000 0.000000\n0.000000 5.523755 0.000000\n0.000000 4.734506 10.391592\nNa Cr B O\n12 4 8 24\ndirect\n0.938992 0.506518 0.363945 Na\n0.630614 0.445507 0.375113 Na\n0.955711 0.942971 0.876607 Na\n0.130614 0.554493 0.124887 Na\n0.455711 0.057029 0.623393 Na\n0.438992 0.493482 0.136055 Na\n0.561008 0.506518 0.863945 Na\n0.544289 0.942971 0.376607 Na\n0.869386 0.445507 0.875113 Na\n0.044289 0.057029 0.123393 Na\n0.369386 0.554493 0.624887 Na\n0.061008 0.493482 0.636055 Na\n0.285403 0.028282 0.877088 Cr\n0.785403 0.971718 0.622912 Cr\n0.214597 0.028282 0.377088 Cr\n0.714597 0.971718 0.122912 Cr\n0.296714 0.457405 0.383420 B\n0.635116 0.969672 0.864185 B\n0.796714 0.542595 0.116580 B\n0.135116 0.030328 0.635815 B\n0.864884 0.969672 0.364185 B\n0.203286 0.457405 0.883420 B\n0.364884 0.030328 0.135815 B\n0.703286 0.542595 0.616580 B\n0.311602 0.883965 0.071253 O\n0.671333 0.323279 0.593568 O\n0.898816 0.741561 0.103991 O\n0.236201 0.156049 0.685160 O\n0.661676 0.598057 0.152811 O\n0.161676 0.401943 0.347189 O\n0.989523 0.070241 0.652553 O\n0.489523 0.929759 0.847447 O\n0.736201 0.843951 0.814840 O\n0.398816 0.258439 0.396009 O\n0.811602 0.116035 0.428747 O\n0.171333 0.676721 0.906432 O\n0.828667 0.323279 0.093568 O\n0.188398 0.883965 0.571253 O\n0.601184 0.741561 0.603991 O\n0.263799 0.156049 0.185160 O\n0.510477 0.070241 0.152553 O\n0.010477 0.929759 0.347447 O\n0.838324 0.598057 0.652811 O\n0.338324 0.401943 0.847189 O\n0.763799 0.843951 0.314840 O\n0.101184 0.258439 0.896009 O\n0.328667 0.676721 0.406432 O\n0.688398 0.116035 0.928747 O\n",
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"elements": [
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"density": 2.9963898281422114,
"density_atomic": 0.0907589571304436,
"volume": 528.8734194137097,
"volume_molar": 6.6353128665247425,
"formula_full": "Na12 Cr4 B8 O24",
"formula_reduced": "Na3Cr(BO3)2",
"formula_anonymous": "AB2C3D6",
"energy": -344.44973494,
"energy_per_atom": -7.176036144583333,
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"spacegroup": 14
},
{
"id": "mp-541368",
"created_at": "2022-09-04T14:40:03.730745Z",
"structure_string": "Tl4 V2 O7\n1.0\n3.047056 -5.277656 0.000000\n3.047056 5.277656 0.000000\n0.000000 0.000000 7.936142\nTl V O\n4 2 7\ndirect\n0.666667 0.333333 0.924717 Tl\n0.333333 0.666667 0.075283 Tl\n0.666667 0.333333 0.408411 Tl\n0.333333 0.666667 0.591589 Tl\n0.000000 0.000000 0.730736 V\n0.000000 0.000000 0.269264 V\n0.844931 0.155069 0.200178 O\n0.844931 0.689863 0.200178 O\n0.310137 0.155069 0.200178 O\n0.689863 0.844931 0.799822 O\n0.155069 0.310137 0.799822 O\n0.155069 0.844931 0.799822 O\n0.000000 0.000000 0.500000 O\n",
"nsites": 13,
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"elements": [
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"V",
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],
"chemical_system": "O-Tl-V",
"density": 6.709966261905042,
"density_atomic": 0.05093102440092776,
"volume": 255.24717307204196,
"volume_molar": 11.824110806399371,
"formula_full": "Tl4 V2 O7",
"formula_reduced": "Tl4V2O7",
"formula_anonymous": "A2B4C7",
"energy": -85.98643486,
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"updated_at": "2021-11-28T01:34:47.460000Z",
"spacegroup": 164
},
{
"id": "mp-1203377",
"created_at": "2022-09-04T14:40:03.734316Z",
"structure_string": "Rb4 Mn4 P8 O28\n1.0\n9.876735 0.000000 0.000000\n0.000000 7.489739 0.000000\n0.000000 2.337737 8.494181\nRb Mn P O\n4 4 8 28\ndirect\n0.311943 0.818659 0.043807 Rb\n0.811943 0.181341 0.456193 Rb\n0.688057 0.181341 0.956193 Rb\n0.188057 0.818659 0.543807 Rb\n0.601373 0.763848 0.756477 Mn\n0.101373 0.236152 0.743523 Mn\n0.398627 0.236152 0.243523 Mn\n0.898627 0.763848 0.256477 Mn\n0.631248 0.565538 0.189516 P\n0.131248 0.434462 0.310484 P\n0.368752 0.434462 0.810484 P\n0.868752 0.565538 0.689516 P\n0.905381 0.867570 0.831665 P\n0.405381 0.132430 0.668335 P\n0.094619 0.132430 0.168335 P\n0.594619 0.867570 0.331665 P\n0.949737 0.669094 0.805072 O\n0.449737 0.330906 0.694928 O\n0.050263 0.330906 0.194928 O\n0.550263 0.669094 0.305072 O\n0.736752 0.914128 0.255259 O\n0.236752 0.085872 0.244741 O\n0.263248 0.085872 0.744741 O\n0.763248 0.914128 0.755259 O\n0.576314 0.365900 0.236489 O\n0.076314 0.634100 0.263511 O\n0.423686 0.634100 0.763511 O\n0.923686 0.365900 0.736489 O\n0.590463 0.854850 0.503552 O\n0.090463 0.145150 0.996448 O\n0.409537 0.145150 0.496448 O\n0.909537 0.854850 0.003552 O\n0.604398 0.673183 0.021790 O\n0.104398 0.326817 0.478210 O\n0.395602 0.326817 0.978210 O\n0.895602 0.673183 0.521790 O\n0.496871 0.009303 0.226774 O\n0.996871 0.990697 0.273226 O\n0.503129 0.990697 0.773226 O\n0.003129 0.009303 0.726774 O\n0.781637 0.554774 0.244026 O\n0.281637 0.445226 0.255974 O\n0.218363 0.445226 0.755974 O\n0.718363 0.554774 0.744026 O\n",
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"formula_full": "Rb4 Mn4 P8 O28",
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"spacegroup": 14
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{
"id": "mp-1234851",
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"structure_string": "Mg1 Al2 H4 Pb2 O4 F6\n1.0\n7.442135 -0.326249 -1.532511\n-2.732337 7.096492 -0.393866\n0.248490 -0.176079 4.821068\nMg Al H Pb O F\n1 2 4 2 4 6\ndirect\n0.500000 0.000000 0.500000 Mg\n0.158890 0.671892 0.152714 Al\n0.841110 0.328108 0.847286 Al\n0.158107 0.499434 0.662637 H\n0.841893 0.500566 0.337363 H\n0.106457 0.835099 0.765704 H\n0.893543 0.164901 0.234296 H\n0.741481 0.777464 0.921617 Pb\n0.258519 0.222536 0.078383 Pb\n0.099753 0.482921 0.833052 O\n0.900247 0.517079 0.166948 O\n0.079821 0.845459 0.958838 O\n0.920179 0.154541 0.041162 O\n0.222594 0.847480 0.490228 F\n0.777406 0.152520 0.509773 F\n0.257642 0.533974 0.373461 F\n0.742358 0.466026 0.626539 F\n0.415016 0.827165 0.129198 F\n0.584984 0.172835 0.870802 F\n",
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"density": 4.4493707027902145,
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"volume": 251.79865157340978,
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"formula_full": "Mg1 Al2 H4 Pb2 O4 F6",
"formula_reduced": "MgAl2H4Pb2(O2F3)2",
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{
"id": "mp-772144",
"created_at": "2022-09-04T14:40:03.736260Z",
"structure_string": "Mn5 V1 P6 O24\n1.0\n7.487171 -4.306140 0.000000\n7.487171 4.306140 0.000000\n5.010556 0.000000 7.035261\nMn V P O\n5 1 6 24\ndirect\n0.000258 0.000258 0.000258 Mn\n0.356833 0.356833 0.356833 Mn\n0.500907 0.500907 0.500907 Mn\n0.144181 0.144181 0.144181 Mn\n0.643859 0.643859 0.643859 Mn\n0.856492 0.856492 0.856492 V\n0.457625 0.750191 0.041265 P\n0.750191 0.041265 0.457625 P\n0.041265 0.457625 0.750191 P\n0.959029 0.540584 0.251127 P\n0.251127 0.959029 0.540584 P\n0.540584 0.251127 0.959029 P\n0.695408 0.884054 0.486219 O\n0.884054 0.486219 0.695408 O\n0.486219 0.695408 0.884054 O\n0.262766 0.915422 0.057763 O\n0.617978 0.812312 0.000165 O\n0.448028 0.586044 0.236056 O\n0.915422 0.057763 0.262766 O\n0.586044 0.236056 0.448028 O\n0.988446 0.382243 0.196218 O\n0.236056 0.448028 0.586044 O\n0.938428 0.737326 0.083744 O\n0.196218 0.988446 0.382243 O\n0.812312 0.000165 0.617978 O\n0.057763 0.262766 0.915422 O\n0.762240 0.559044 0.413032 O\n0.000165 0.617978 0.812312 O\n0.413032 0.762240 0.559044 O\n0.083744 0.938428 0.737326 O\n0.559044 0.413032 0.762240 O\n0.382243 0.196218 0.988446 O\n0.737326 0.083744 0.938428 O\n0.513710 0.304248 0.116777 O\n0.116777 0.513710 0.304248 O\n0.304248 0.116777 0.513710 O\n",
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{
"id": "mp-865904",
"created_at": "2022-09-04T14:40:03.741932Z",
"structure_string": "Be1 Si1 Ir2\n1.0\n0.000000 2.893474 2.893474\n2.893474 0.000000 2.893474\n2.893474 2.893474 0.000000\nBe Si Ir\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Be\n0.000000 0.000000 0.000000 Si\n0.250000 0.250000 0.250000 Ir\n0.750000 0.750000 0.750000 Ir\n",
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{
"id": "mp-755565",
"created_at": "2022-09-04T14:40:03.742928Z",
"structure_string": "Ho2 Br2 O2\n1.0\n10.087189 -1.914264 0.000000\n10.087189 1.914264 0.000000\n9.723916 0.000000 3.295641\nHo Br O\n2 2 2\ndirect\n0.119768 0.119768 0.119768 Ho\n0.880232 0.880232 0.880232 Ho\n0.388948 0.388948 0.388948 Br\n0.611052 0.611052 0.611052 Br\n0.805007 0.805007 0.805007 O\n0.194993 0.194993 0.194993 O\n",
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{
"id": "mp-1184619",
"created_at": "2022-09-04T14:40:03.749742Z",
"structure_string": "Hf2 Re1 Ru1\n1.0\n0.000000 3.260692 3.260692\n3.260692 0.000000 3.260692\n3.260692 3.260692 0.000000\nHf Re Ru\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Hf\n0.750000 0.750000 0.750000 Hf\n0.500000 0.500000 0.500000 Re\n0.000000 0.000000 0.000000 Ru\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Hf",
"Re",
"Ru"
],
"chemical_system": "Hf-Re-Ru",
"density": 15.429395589112568,
"density_atomic": 0.057690016320486676,
"volume": 69.3360871624426,
"volume_molar": 10.438791915996458,
"formula_full": "Hf2 Re1 Ru1",
"formula_reduced": "Hf2ReRu",
"formula_anonymous": "ABC2",
"energy": -43.91660153,
"energy_per_atom": -10.9791503825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -43.91660153,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0176528,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.027000Z",
"spacegroup": 225
},
{
"id": "mp-1246071",
"created_at": "2022-09-04T14:40:03.752378Z",
"structure_string": "Mo8 Pb12 N16\n1.0\n5.984150 0.000000 0.000000\n0.000000 10.747965 0.000000\n0.000000 0.000000 10.817279\nMo Pb N\n8 12 16\ndirect\n0.750000 0.500000 0.723313 Mo\n0.750000 0.000000 0.776687 Mo\n0.250000 0.500000 0.276687 Mo\n0.250000 0.000000 0.223313 Mo\n0.619580 0.250000 0.750000 Mo\n0.880420 0.750000 0.750000 Mo\n0.380420 0.750000 0.250000 Mo\n0.119580 0.250000 0.250000 Mo\n0.678011 0.171085 0.390487 Pb\n0.821989 0.828915 0.390487 Pb\n0.678011 0.328915 0.109513 Pb\n0.821989 0.671085 0.109513 Pb\n0.321989 0.828915 0.609513 Pb\n0.178011 0.171085 0.609513 Pb\n0.321989 0.671085 0.890487 Pb\n0.178011 0.328915 0.890487 Pb\n0.750000 0.500000 0.429013 Pb\n0.750000 0.000000 0.070987 Pb\n0.250000 0.500000 0.570987 Pb\n0.250000 0.000000 0.929013 Pb\n0.815560 0.337327 0.640885 N\n0.684440 0.662673 0.640885 N\n0.815560 0.162673 0.859115 N\n0.684440 0.837327 0.859115 N\n0.184440 0.662673 0.359115 N\n0.315560 0.337327 0.359115 N\n0.184440 0.837327 0.140885 N\n0.315560 0.162673 0.140885 N\n0.531784 0.417081 0.824600 N\n0.968216 0.582919 0.824600 N\n0.531784 0.082919 0.675400 N\n0.968216 0.917081 0.675400 N\n0.468216 0.582919 0.175400 N\n0.031784 0.417081 0.175400 N\n0.468216 0.917081 0.324600 N\n0.031784 0.082919 0.324600 N\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Mo",
"Pb",
"N"
],
"chemical_system": "Mo-N-Pb",
"density": 8.301093884715415,
"density_atomic": 0.05174349443581849,
"volume": 695.7396363064272,
"volume_molar": 11.638450061523642,
"formula_full": "Mo8 Pb12 N16",
"formula_reduced": "Mo2Pb3N4",
"formula_anonymous": "A2B3C4",
"energy": -261.31778857,
"energy_per_atom": -7.258827460277778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -255.54178857,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.776000Z",
"spacegroup": 52
}
]
}