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{
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"results": [
{
"id": "mp-770538",
"created_at": "2022-09-04T14:43:04.418206Z",
"structure_string": "Mn8 P4 O20\n1.0\n6.270404 0.000000 0.000000\n0.000000 7.847567 0.000000\n0.000000 0.000000 8.179852\nMn P O\n8 4 20\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.250000 0.130336 0.344256 Mn\n0.250000 0.369664 0.844256 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.750000 0.630336 0.155744 Mn\n0.750000 0.869664 0.655744 Mn\n0.750000 0.160309 0.328102 P\n0.750000 0.339691 0.828102 P\n0.250000 0.660309 0.171898 P\n0.250000 0.839691 0.671898 P\n0.750000 0.048748 0.478584 O\n0.954069 0.129590 0.221831 O\n0.545931 0.129590 0.221831 O\n0.750000 0.146671 0.877174 O\n0.250000 0.138606 0.959152 O\n0.250000 0.361394 0.459152 O\n0.750000 0.353329 0.377174 O\n0.545931 0.370410 0.721831 O\n0.954069 0.370410 0.721831 O\n0.750000 0.451252 0.978584 O\n0.250000 0.548748 0.021416 O\n0.045931 0.629590 0.278169 O\n0.454069 0.629590 0.278169 O\n0.250000 0.646671 0.622826 O\n0.750000 0.638606 0.540848 O\n0.750000 0.861394 0.040848 O\n0.250000 0.853329 0.122826 O\n0.045931 0.870410 0.778169 O\n0.454069 0.870410 0.778169 O\n0.250000 0.951252 0.521416 O\n",
"nsites": 32,
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],
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"formula_full": "Mn8 P4 O20",
"formula_reduced": "Mn2PO5",
"formula_anonymous": "AB2C5",
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"updated_at": "2021-11-28T01:36:00.973000Z",
"spacegroup": 62
},
{
"id": "mp-1106319",
"created_at": "2022-09-04T14:43:04.430233Z",
"structure_string": "Cd2 C2 S2 Br4 N6 O2\n1.0\n8.667767 5.035238 0.000000\n-8.667767 5.035238 0.000000\n0.000000 4.844831 5.269989\nCd C S Br N O\n2 2 2 4 6 2\ndirect\n0.335661 0.960447 0.446403 Cd\n0.960447 0.335661 0.946403 Cd\n0.852269 0.220808 0.584686 C\n0.220808 0.852269 0.084686 C\n0.757671 0.099696 0.490826 S\n0.099696 0.757671 0.990826 S\n0.335027 0.675177 0.589369 Br\n0.675177 0.335027 0.089369 Br\n0.085234 0.016083 0.544020 Br\n0.016083 0.085234 0.044020 Br\n0.916825 0.300986 0.661494 N\n0.300986 0.916825 0.161494 N\n0.606593 0.449024 0.581881 N\n0.449024 0.606593 0.081881 N\n0.502957 0.323298 0.594424 N\n0.323298 0.502957 0.094424 N\n0.817912 0.896931 0.508497 O\n0.896931 0.817912 0.008497 O\n",
"nsites": 18,
"nelements": 6,
"elements": [
"Cd",
"C",
"S",
"Br",
"N",
"O"
],
"chemical_system": "Br-C-Cd-N-O-S",
"density": 2.7023927059714516,
"density_atomic": 0.03912961448644815,
"volume": 460.0096432392397,
"volume_molar": 15.390237903022689,
"formula_full": "Cd2 C2 S2 Br4 N6 O2",
"formula_reduced": "CdCSBr2N3O",
"formula_anonymous": "ABCDE2F3",
"energy": -95.97445897,
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"updated_at": "2021-11-28T01:35:56.435000Z",
"spacegroup": 9
},
{
"id": "mp-22247",
"created_at": "2022-09-04T14:43:04.454570Z",
"structure_string": "Er4 Si4 Ru4\n1.0\n4.305360 0.000000 0.000000\n0.000000 6.944558 0.000000\n0.000000 0.000000 7.113514\nEr Si Ru\n4 4 4\ndirect\n0.250000 0.987955 0.812527 Er\n0.750000 0.012045 0.187473 Er\n0.250000 0.487955 0.687473 Er\n0.750000 0.512045 0.312527 Er\n0.250000 0.302348 0.106562 Si\n0.750000 0.697652 0.893438 Si\n0.250000 0.802348 0.393438 Si\n0.750000 0.197652 0.606562 Si\n0.750000 0.845725 0.566044 Ru\n0.250000 0.154275 0.433956 Ru\n0.750000 0.345725 0.933956 Ru\n0.250000 0.654275 0.066044 Ru\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Er",
"Si",
"Ru"
],
"chemical_system": "Er-Ru-Si",
"density": 9.25699995983067,
"density_atomic": 0.056421285186129155,
"volume": 212.68569052287611,
"volume_molar": 10.67352638305465,
"formula_full": "Er4 Si4 Ru4",
"formula_reduced": "ErSiRu",
"formula_anonymous": "ABC",
"energy": -87.31802478,
"energy_per_atom": -7.276502065,
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"band_gap": 0.0,
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"total_magnetization": 8.13e-05,
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"updated_at": "2021-11-28T01:36:02.727000Z",
"spacegroup": 62
},
{
"id": "mp-531283",
"created_at": "2022-09-04T14:43:04.324889Z",
"structure_string": "Al16 Cu8 O32\n1.0\n18.999269 -2.874121 0.000000\n18.999269 2.874121 0.000000\n18.564485 0.000000 4.959100\nAl Cu O\n16 8 32\ndirect\n0.130231 0.622263 0.622263 Al\n0.622263 0.130231 0.622263 Al\n0.872282 0.872282 0.380006 Al\n0.380006 0.872282 0.872282 Al\n0.622263 0.622263 0.130231 Al\n0.872282 0.380006 0.872282 Al\n0.123773 0.123773 0.626697 Al\n0.626697 0.123773 0.123773 Al\n0.094461 0.094461 0.094461 Al\n0.123773 0.626697 0.123773 Al\n0.250147 0.250147 0.250147 Al\n0.344749 0.344749 0.344749 Al\n0.374011 0.877463 0.374011 Al\n0.877463 0.374011 0.374011 Al\n0.374011 0.374011 0.877463 Al\n0.843874 0.843874 0.843874 Al\n0.156600 0.156600 0.156600 Cu\n0.499360 0.499360 0.499360 Cu\n0.406069 0.406069 0.406069 Cu\n0.749124 0.749124 0.749124 Cu\n0.655670 0.655670 0.655670 Cu\n0.998847 0.998847 0.998847 Cu\n0.906521 0.906521 0.906521 Cu\n0.593938 0.593938 0.593938 Cu\n0.323845 0.781889 0.323845 O\n0.440752 0.440752 0.440752 O\n0.781889 0.323845 0.323845 O\n0.323845 0.323845 0.781889 O\n0.574078 0.031257 0.574078 O\n0.934862 0.934862 0.449391 O\n0.449391 0.934862 0.934862 O\n0.031257 0.574078 0.574078 O\n0.690578 0.690578 0.690578 O\n0.810554 0.810554 0.810554 O\n0.574078 0.574078 0.031257 O\n0.934862 0.449391 0.934862 O\n0.823114 0.282582 0.823114 O\n0.184271 0.184271 0.701246 O\n0.701246 0.184271 0.184271 O\n0.282582 0.823114 0.823114 O\n0.061221 0.061221 0.061221 O\n0.940940 0.940940 0.940940 O\n0.823114 0.823114 0.282582 O\n0.184271 0.701246 0.184271 O\n0.081690 0.521298 0.081690 O\n0.417855 0.417855 0.982058 O\n0.191268 0.191268 0.191268 O\n0.521298 0.081690 0.081690 O\n0.982058 0.417855 0.417855 O\n0.312421 0.312421 0.312421 O\n0.081690 0.081690 0.521298 O\n0.417855 0.982058 0.417855 O\n0.687043 0.687043 0.193454 O\n0.193454 0.687043 0.687043 O\n0.557159 0.557159 0.557159 O\n0.687043 0.193454 0.687043 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Al",
"Cu",
"O"
],
"chemical_system": "Al-Cu-O",
"density": 4.4520177746923295,
"density_atomic": 0.10339825889413097,
"volume": 541.5951931776546,
"volume_molar": 5.824218729027192,
"formula_full": "Al16 Cu8 O32",
"formula_reduced": "Al2CuO4",
"formula_anonymous": "AB2C4",
"energy": -399.71420985,
"energy_per_atom": -7.137753747321428,
"energy_above_hull": null,
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"energy_uncorrected": -377.73020985,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 8.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:00.966000Z",
"spacegroup": 160
},
{
"id": "mp-1186487",
"created_at": "2022-09-04T14:43:04.338703Z",
"structure_string": "Pr2 Sm6\n1.0\n3.667398 -6.352119 0.000000\n3.667398 6.352119 0.000000\n0.000000 0.000000 6.004412\nPr Sm\n2 6\ndirect\n0.333333 0.666667 0.750000 Pr\n0.666667 0.333333 0.250000 Pr\n0.166052 0.332104 0.250000 Sm\n0.667896 0.833948 0.250000 Sm\n0.166052 0.833948 0.250000 Sm\n0.833948 0.667896 0.750000 Sm\n0.332104 0.166052 0.750000 Sm\n0.833948 0.166052 0.750000 Sm\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Pr",
"Sm"
],
"chemical_system": "Pr-Sm",
"density": 7.027722274902459,
"density_atomic": 0.028596497089948127,
"volume": 279.7545438812524,
"volume_molar": 21.059015518781234,
"formula_full": "Pr2 Sm6",
"formula_reduced": "PrSm3",
"formula_anonymous": "AB3",
"energy": -37.63867387,
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"energy_above_hull": null,
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"energy_uncorrected": -37.63867387,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:59.447000Z",
"spacegroup": 194
},
{
"id": "mp-29043",
"created_at": "2022-09-04T14:43:04.595001Z",
"structure_string": "Hg32 Sb16 I24\n1.0\n13.910731 0.000000 0.000000\n0.000000 13.910731 0.000000\n0.000000 0.000000 13.910731\nHg Sb I\n32 16 24\ndirect\n0.029016 0.005694 0.249029 Hg\n0.249029 0.029016 0.005694 Hg\n0.005694 0.249029 0.029016 Hg\n0.494306 0.750972 0.529016 Hg\n0.749028 0.470984 0.994306 Hg\n0.994306 0.749028 0.470984 Hg\n0.250972 0.970984 0.505694 Hg\n0.750972 0.529016 0.494306 Hg\n0.505694 0.250972 0.970984 Hg\n0.529016 0.494306 0.750972 Hg\n0.970984 0.505694 0.250972 Hg\n0.470984 0.994306 0.749028 Hg\n0.970984 0.994306 0.750972 Hg\n0.750972 0.970984 0.994306 Hg\n0.994306 0.750972 0.970984 Hg\n0.505694 0.249029 0.470984 Hg\n0.250972 0.529016 0.005694 Hg\n0.005694 0.250972 0.529016 Hg\n0.749028 0.029016 0.494306 Hg\n0.249029 0.470984 0.505694 Hg\n0.494306 0.749028 0.029016 Hg\n0.470984 0.505694 0.249029 Hg\n0.029016 0.494306 0.749028 Hg\n0.529016 0.005694 0.250972 Hg\n0.778452 0.221548 0.721548 Hg\n0.721548 0.778452 0.221548 Hg\n0.221548 0.721548 0.778452 Hg\n0.278452 0.278452 0.278452 Hg\n0.221548 0.778452 0.278452 Hg\n0.278452 0.221548 0.778452 Hg\n0.778452 0.278452 0.221548 Hg\n0.721548 0.721548 0.721548 Hg\n0.892479 0.107521 0.607521 Sb\n0.607521 0.892479 0.107521 Sb\n0.107521 0.607521 0.892479 Sb\n0.392479 0.392479 0.392479 Sb\n0.107521 0.892479 0.392479 Sb\n0.392479 0.107521 0.892479 Sb\n0.892479 0.392479 0.107521 Sb\n0.607521 0.607521 0.607521 Sb\n0.558853 0.058853 0.441147 Sb\n0.441147 0.558853 0.058853 Sb\n0.058853 0.441147 0.558853 Sb\n0.941147 0.941147 0.941147 Sb\n0.441147 0.941147 0.558853 Sb\n0.558853 0.441147 0.941147 Sb\n0.941147 0.558853 0.441147 Sb\n0.058853 0.058853 0.058853 Sb\n0.237404 0.184324 0.567937 I\n0.567937 0.237404 0.184324 I\n0.184324 0.567937 0.237404 I\n0.315676 0.432063 0.737404 I\n0.067937 0.262596 0.815676 I\n0.815676 0.067937 0.262596 I\n0.932063 0.762596 0.684324 I\n0.432063 0.737404 0.315676 I\n0.684324 0.932063 0.762596 I\n0.737404 0.315676 0.432063 I\n0.762596 0.684324 0.932063 I\n0.262596 0.815676 0.067937 I\n0.762596 0.815676 0.432063 I\n0.432063 0.762596 0.815676 I\n0.815676 0.432063 0.762596 I\n0.684324 0.567937 0.262596 I\n0.932063 0.737404 0.184324 I\n0.184324 0.932063 0.737404 I\n0.067937 0.237404 0.315676 I\n0.567937 0.262596 0.684324 I\n0.315676 0.067937 0.237404 I\n0.262596 0.684324 0.567937 I\n0.237404 0.315676 0.067937 I\n0.737404 0.184324 0.932063 I\n",
"nsites": 72,
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"elements": [
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"Sb",
"I"
],
"chemical_system": "Hg-I-Sb",
"density": 7.040272034448397,
"density_atomic": 0.02674746568141818,
"volume": 2691.843812702575,
"volume_molar": 22.514808811152754,
"formula_full": "Hg32 Sb16 I24",
"formula_reduced": "Hg4Sb2I3",
"formula_anonymous": "A2B3C4",
"energy": -137.76138721,
"energy_per_atom": -1.913352600138889,
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"energy_uncorrected": -125.59338721,
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"updated_at": "2021-11-28T01:36:06.888000Z",
"spacegroup": 205
},
{
"id": "mp-677551",
"created_at": "2022-09-04T14:43:04.734112Z",
"structure_string": "Na6 Mg1 Al4 Si13 O36\n1.0\n4.329674 13.661229 0.000000\n-4.329674 13.661229 0.000000\n0.000000 0.334230 5.285596\nNa Mg Al Si O\n6 1 4 13 36\ndirect\n0.035892 0.964108 0.500000 Na\n0.364789 0.300973 0.834756 Na\n0.699027 0.635211 0.165244 Na\n0.296654 0.034566 0.668976 Na\n0.635868 0.364132 0.000000 Na\n0.965434 0.703346 0.331024 Na\n0.238127 0.761873 0.000000 Mg\n0.093719 0.238862 0.166201 Al\n0.569696 0.096233 0.332717 Al\n0.761138 0.906281 0.833799 Al\n0.903767 0.430304 0.667283 Al\n0.147047 0.660784 0.707774 Si\n0.002660 0.524787 0.952843 Si\n0.475213 0.997340 0.047157 Si\n0.339216 0.852953 0.292226 Si\n0.806333 0.331404 0.380582 Si\n0.332241 0.474155 0.220832 Si\n0.429078 0.570922 0.500000 Si\n0.668596 0.193667 0.619418 Si\n0.188811 0.337890 0.451699 Si\n0.662110 0.811189 0.548301 Si\n0.525845 0.667759 0.779168 Si\n0.994297 0.147393 0.877470 Si\n0.852607 0.005703 0.122530 Si\n0.109460 0.458500 0.690148 O\n0.234681 0.692900 0.665089 O\n0.443851 0.784465 0.024860 O\n0.282079 0.141407 0.029008 O\n0.143097 0.957018 0.851406 O\n0.552100 0.041060 0.026533 O\n0.215535 0.556149 0.975140 O\n0.034196 0.228324 0.861492 O\n0.770203 0.132620 0.354251 O\n0.307100 0.765319 0.334911 O\n0.125141 0.444492 0.189097 O\n0.192450 0.047471 0.302485 O\n0.611589 0.472914 0.357650 O\n0.042982 0.856903 0.148594 O\n0.474820 0.281902 0.194356 O\n0.883183 0.375850 0.361930 O\n0.541500 0.890540 0.309852 O\n0.386994 0.540698 0.223600 O\n0.624150 0.116817 0.638070 O\n0.463753 0.776195 0.521774 O\n0.109716 0.295758 0.469188 O\n0.527086 0.388411 0.642350 O\n0.952529 0.807550 0.697515 O\n0.382283 0.191984 0.471031 O\n0.808016 0.617717 0.528969 O\n0.867380 0.229797 0.645749 O\n0.704242 0.890284 0.530812 O\n0.223805 0.536247 0.478226 O\n0.958940 0.447900 0.973467 O\n0.788630 0.112822 0.858175 O\n0.459302 0.613006 0.776400 O\n0.858593 0.717921 0.970992 O\n0.718098 0.525180 0.805644 O\n0.555508 0.874859 0.810903 O\n0.771676 0.965804 0.138508 O\n0.887178 0.211370 0.141825 O\n",
"nsites": 60,
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"elements": [
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"Mg",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Mg-Na-O-Si",
"density": 3.216750853669869,
"density_atomic": 0.09595825032000838,
"volume": 625.2719260710543,
"volume_molar": 6.2757925867936715,
"formula_full": "Na6 Mg1 Al4 Si13 O36",
"formula_reduced": "Na6MgAl4Si13O36",
"formula_anonymous": "AB4C6D13E36",
"energy": -460.41286609,
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"updated_at": "2021-11-28T01:36:00.649000Z",
"spacegroup": 5
},
{
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{
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{
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"structure_string": "Cs2 Ti1 Cl6\n1.0\n0.000000 5.283426 5.283426\n5.283426 0.000000 5.283426\n5.283426 5.283426 0.000000\nCs Ti Cl\n2 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.000000 0.000000 0.000000 Ti\n0.775989 0.775989 0.224011 Cl\n0.775989 0.224011 0.775989 Cl\n0.224011 0.775989 0.224011 Cl\n0.224011 0.224011 0.775989 Cl\n0.224011 0.775989 0.775989 Cl\n0.775989 0.224011 0.224011 Cl\n",
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{
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{
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"structure_string": "Li4 Mn8 F20\n1.0\n5.223793 0.000000 0.000000\n0.000000 7.493630 0.000000\n0.000000 0.000000 9.931414\nLi Mn F\n4 8 20\ndirect\n0.754431 0.120086 0.501893 Li\n0.254431 0.379914 0.001893 Li\n0.745569 0.620086 0.501893 Li\n0.245569 0.879914 0.001893 Li\n0.261042 0.976602 0.362841 Mn\n0.234139 0.281672 0.643423 Mn\n0.734139 0.218328 0.143423 Mn\n0.761042 0.523398 0.862841 Mn\n0.238958 0.476602 0.362841 Mn\n0.265861 0.781672 0.643423 Mn\n0.765861 0.718328 0.143423 Mn\n0.738958 0.023398 0.862841 Mn\n0.420134 0.036433 0.569442 F\n0.641440 0.065892 0.316487 F\n0.025835 0.124719 0.009701 F\n0.885652 0.152646 0.691815 F\n0.074041 0.221404 0.415918 F\n0.574041 0.278596 0.915918 F\n0.385652 0.347354 0.191815 F\n0.525835 0.375281 0.509701 F\n0.141440 0.434108 0.816487 F\n0.920134 0.463567 0.069442 F\n0.079866 0.536433 0.569442 F\n0.858560 0.565892 0.316487 F\n0.474165 0.624719 0.009701 F\n0.614348 0.652646 0.691815 F\n0.425959 0.721404 0.415918 F\n0.925959 0.778596 0.915918 F\n0.114348 0.847354 0.191815 F\n0.974165 0.875281 0.509701 F\n0.358560 0.934108 0.816487 F\n0.579866 0.963567 0.069442 F\n",
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}