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{
"id": "mp-1273241",
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{
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"elements": [
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"formula_full": "Ta3 Si12 Mo3",
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{
"id": "mp-1031621",
"created_at": "2022-09-04T14:47:15.342241Z",
"structure_string": "Mg6 V1 Cd1 O8\n1.0\n8.793020 0.000000 0.000000\n0.000000 4.373605 0.000000\n0.000000 0.000000 4.373605\nMg V Cd O\n6 1 1 8\ndirect\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.245674 -0.000000 0.500000 Mg\n0.754326 0.000000 0.500000 Mg\n0.245674 0.500000 -0.000000 Mg\n0.754326 0.500000 0.000000 Mg\n0.000000 0.000000 -0.000000 V\n0.500000 0.000000 -0.000000 Cd\n0.239560 -0.000000 -0.000000 O\n0.760440 0.000000 0.000000 O\n0.249880 0.500000 0.500000 O\n0.750120 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
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"formula_full": "Mg6 V1 Cd1 O8",
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"spacegroup": 123
},
{
"id": "mp-1105888",
"created_at": "2022-09-04T14:47:15.344962Z",
"structure_string": "Yb8 S12\n1.0\n4.050633 0.000000 0.000000\n0.000000 10.270610 0.000000\n0.000000 0.000000 11.433734\nYb S\n8 12\ndirect\n0.250000 0.171898 0.502973 Yb\n0.250000 0.328102 0.002973 Yb\n0.750000 0.828102 0.497027 Yb\n0.750000 0.671898 0.997027 Yb\n0.750000 0.518558 0.654673 Yb\n0.750000 0.981442 0.154673 Yb\n0.250000 0.481442 0.345327 Yb\n0.250000 0.018558 0.845327 Yb\n0.250000 0.655223 0.528558 S\n0.250000 0.844777 0.028558 S\n0.750000 0.344777 0.471442 S\n0.750000 0.155223 0.971442 S\n0.750000 0.056797 0.649791 S\n0.750000 0.443203 0.149791 S\n0.250000 0.943203 0.350209 S\n0.250000 0.556797 0.850209 S\n0.250000 0.372016 0.764721 S\n0.250000 0.127984 0.264721 S\n0.750000 0.627984 0.235279 S\n0.750000 0.872016 0.735279 S\n",
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"formula_full": "Yb8 S12",
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"spacegroup": 62
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{
"id": "mp-1113764",
"created_at": "2022-09-04T14:47:15.351719Z",
"structure_string": "K1 Rb2 Ir1 F6\n1.0\n0.000000 4.562068 4.562068\n4.562068 0.000000 4.562068\n4.562068 4.562068 0.000000\nK Rb Ir F\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 K\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Ir\n0.776635 0.223365 0.223365 F\n0.223365 0.223365 0.776635 F\n0.223365 0.776635 0.776635 F\n0.223365 0.776635 0.223365 F\n0.776635 0.223365 0.776635 F\n0.776635 0.776635 0.223365 F\n",
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"elements": [
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"F"
],
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"density": 4.51426033058561,
"density_atomic": 0.05266047124936413,
"volume": 189.89575601492078,
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"formula_full": "K1 Rb2 Ir1 F6",
"formula_reduced": "KRb2IrF6",
"formula_anonymous": "ABC2D6",
"energy": -48.78220109,
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"spacegroup": 225
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{
"id": "mp-1042370",
"created_at": "2022-09-04T14:47:15.372987Z",
"structure_string": "Sn4 As8 O28\n1.0\n9.321392 0.000000 0.000000\n0.000000 7.278749 0.000000\n0.000000 2.744057 9.353166\nSn As O\n4 8 28\ndirect\n0.929266 0.188880 0.712957 Sn\n0.429266 0.811120 0.787043 Sn\n0.070734 0.811120 0.287043 Sn\n0.570734 0.188880 0.212957 Sn\n0.750202 0.586319 0.753675 As\n0.250202 0.413681 0.746325 As\n0.249798 0.413681 0.246325 As\n0.749798 0.586319 0.253675 As\n0.707099 0.963818 0.967106 As\n0.207099 0.036182 0.532894 As\n0.292901 0.036182 0.032894 As\n0.792901 0.963818 0.467106 As\n0.681801 0.148320 0.043042 O\n0.181801 0.851680 0.456958 O\n0.318199 0.851680 0.956958 O\n0.818199 0.148320 0.543042 O\n0.565787 0.627945 0.732963 O\n0.065787 0.372055 0.767037 O\n0.434213 0.372055 0.267037 O\n0.934213 0.627945 0.232963 O\n0.827228 0.618931 0.896319 O\n0.327228 0.381069 0.603681 O\n0.172772 0.381069 0.103681 O\n0.672772 0.618931 0.396319 O\n0.834676 0.749646 0.594237 O\n0.334676 0.250354 0.905763 O\n0.165324 0.250354 0.405763 O\n0.665324 0.749646 0.094237 O\n0.907370 0.981087 0.326118 O\n0.407370 0.018913 0.173882 O\n0.092630 0.018913 0.673882 O\n0.592630 0.981087 0.826118 O\n0.735919 0.371028 0.213091 O\n0.235919 0.628972 0.286909 O\n0.264081 0.628972 0.786909 O\n0.764081 0.371028 0.713091 O\n0.620664 0.996175 0.401803 O\n0.120664 0.003825 0.098197 O\n0.379336 0.003825 0.598197 O\n0.879336 0.996175 0.901803 O\n",
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"formula_full": "Sn4 As8 O28",
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{
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"structure_string": "Y4 U1 Pd15\n1.0\n4.139900 0.000000 0.000000\n0.000000 4.139900 0.000000\n0.000000 0.000000 20.749935\nY U Pd\n4 1 15\ndirect\n0.000000 0.000000 0.203424 Y\n0.000000 0.000000 0.400846 Y\n0.000000 0.000000 0.599154 Y\n0.000000 0.000000 0.796576 Y\n0.000000 0.000000 0.000000 U\n0.500000 0.500000 0.000000 Pd\n0.500000 0.500000 0.198851 Pd\n0.500000 0.500000 0.400051 Pd\n0.500000 0.500000 0.599949 Pd\n0.500000 0.500000 0.801149 Pd\n0.500000 0.000000 0.096034 Pd\n0.500000 0.000000 0.299686 Pd\n0.500000 0.000000 0.500000 Pd\n0.500000 0.000000 0.700314 Pd\n0.500000 0.000000 0.903966 Pd\n0.000000 0.500000 0.096034 Pd\n0.000000 0.500000 0.299686 Pd\n0.000000 0.500000 0.500000 Pd\n0.000000 0.500000 0.700314 Pd\n0.000000 0.500000 0.903966 Pd\n",
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"formula_full": "Y4 U1 Pd15",
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{
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"structure_string": "Ni4 Ge1\n1.0\n9.720855 -1.318433 0.000000\n9.720855 1.318433 0.000000\n9.542036 0.000000 2.276581\nNi Ge\n4 1\ndirect\n0.600438 0.600438 0.600438 Ni\n0.199627 0.199627 0.199627 Ni\n0.800373 0.800373 0.800373 Ni\n0.399562 0.399562 0.399562 Ni\n0.000000 0.000000 0.000000 Ge\n",
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{
"id": "mp-543031",
"created_at": "2022-09-04T14:47:15.390355Z",
"structure_string": "Mn1 Hg1 C4 Se4 N4\n1.0\n-5.793036 5.793036 2.446986\n5.793036 -5.793036 2.446986\n5.793036 5.793036 -2.446986\nMn Hg C Se N\n1 1 4 4 4\ndirect\n0.750000 0.250000 0.500000 Mn\n0.000000 0.000000 0.000000 Hg\n0.182838 0.388983 0.355288 C\n0.172450 0.817162 0.206145 C\n0.611017 0.966305 0.793855 C\n0.033695 0.827550 0.644712 C\n0.427418 0.466924 0.275391 Se\n0.847973 0.572582 0.039506 Se\n0.533076 0.808467 0.960494 Se\n0.191533 0.152027 0.724609 Se\n0.655902 0.066605 0.684872 N\n0.028969 0.344098 0.410703 N\n0.933395 0.618266 0.589297 N\n0.381734 0.971031 0.315128 N\n",
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{
"id": "mp-778223",
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"structure_string": "Li4 Ti3 Mn2 Cr3 O16\n1.0\n2.970470 5.098192 0.000000\n-2.970470 5.098192 0.000000\n0.000000 0.255732 9.579023\nLi Ti Mn Cr O\n4 3 2 3 16\ndirect\n0.668363 0.668363 0.103887 Li\n0.994773 0.994773 0.005430 Li\n0.990683 0.990683 0.504054 Li\n0.337756 0.337756 0.601227 Li\n0.162964 0.162964 0.291929 Ti\n0.341825 0.839193 0.785200 Ti\n0.839193 0.341825 0.785200 Ti\n0.669071 0.669071 0.510134 Mn\n0.336911 0.336911 0.020303 Mn\n0.831518 0.831518 0.792217 Cr\n0.165076 0.658288 0.284600 Cr\n0.658288 0.165076 0.284600 Cr\n0.319964 0.841963 0.395839 O\n0.525936 0.525936 0.658596 O\n0.659498 0.659498 0.896628 O\n0.005388 0.005388 0.691503 O\n0.001114 0.001114 0.188433 O\n0.841963 0.319964 0.395839 O\n0.516964 0.969675 0.668018 O\n0.969675 0.516964 0.668018 O\n0.164923 0.164923 0.899181 O\n0.832101 0.832101 0.400169 O\n0.044376 0.475299 0.153686 O\n0.475299 0.044376 0.153686 O\n0.325413 0.325413 0.394391 O\n0.173079 0.668509 0.901311 O\n0.479016 0.479016 0.156773 O\n0.668509 0.173079 0.901311 O\n",
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"formula_full": "Li4 Ti3 Mn2 Cr3 O16",
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{
"id": "mp-1221343",
"created_at": "2022-09-04T14:47:15.402347Z",
"structure_string": "Mn1 Ni7 O8\n1.0\n0.000000 4.262429 4.262429\n4.262429 0.000000 4.262429\n4.262429 4.262429 0.000000\nMn Ni O\n1 7 8\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Ni\n0.500000 0.000000 0.500000 Ni\n0.000000 0.500000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n0.000000 0.500000 0.000000 Ni\n0.500000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.750000 0.750000 0.750000 O\n0.250000 0.250000 0.250000 O\n0.744736 0.744736 0.255264 O\n0.255264 0.744736 0.255264 O\n0.744736 0.255264 0.255264 O\n0.255264 0.255264 0.744736 O\n0.744736 0.255264 0.744736 O\n0.255264 0.744736 0.744736 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mn",
"Ni",
"O"
],
"chemical_system": "Mn-Ni-O",
"density": 6.3661716767277605,
"density_atomic": 0.103304327100174,
"volume": 154.88218595611036,
"volume_molar": 5.829514531526198,
"formula_full": "Mn1 Ni7 O8",
"formula_reduced": "MnNi7O8",
"formula_anonymous": "AB7C8",
"energy": -109.51802693,
"energy_per_atom": -6.844876683125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.56702693,
"band_gap": 1.1078,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 18.9985527,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:03.254000Z",
"spacegroup": 225
},
{
"id": "mp-1378332",
"created_at": "2022-09-04T14:47:15.428325Z",
"structure_string": "Ca3 Co2 Rh2 O12\n1.0\n6.333652 0.000000 0.000000\n-0.380316 6.362766 0.000000\n-0.357553 -0.311323 6.458543\nCa Co Rh O\n3 2 2 12\ndirect\n0.122163 0.748008 0.380625 Ca\n0.369225 0.123014 0.745836 Ca\n0.746015 0.368795 0.117964 Ca\n0.745944 0.776430 0.764467 Co\n0.251228 0.250389 0.251269 Co\n0.996362 0.990791 0.999609 Rh\n0.514221 0.506959 0.505500 Rh\n0.100727 0.291161 0.992583 O\n0.469504 0.794959 0.591257 O\n0.695633 0.036698 0.907735 O\n0.995879 0.102645 0.295513 O\n0.596683 0.468149 0.791741 O\n0.209395 0.399961 0.508552 O\n0.025567 0.899884 0.700499 O\n0.509778 0.205566 0.401283 O\n0.907007 0.703222 0.041493 O\n0.298930 0.996517 0.105198 O\n0.795680 0.578586 0.440932 O\n0.400645 0.508194 0.207453 O\n",
"nsites": 19,
"nelements": 4,
"elements": [
"Ca",
"Co",
"Rh",
"O"
],
"chemical_system": "Ca-Co-O-Rh",
"density": 4.057010011190081,
"density_atomic": 0.07299933372834368,
"volume": 260.27634814730936,
"volume_molar": 8.249583184430854,
"formula_full": "Ca3 Co2 Rh2 O12",
"formula_reduced": "Ca3Co2(RhO6)2",
"formula_anonymous": "A2B2C3D12",
"energy": -125.08701402,
"energy_per_atom": -6.58352705368421,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -113.56701402000002,
"band_gap": 0.0801,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0008675,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:02.560000Z",
"spacegroup": 1
}
]
}