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{
"id": "mp-1212663",
"created_at": "2022-09-04T14:45:57.608538Z",
"structure_string": "Na44 S20 Cl6 O80\n1.0\n-8.093920 -8.093920 8.093920\n-8.093920 8.093920 -8.093920\n8.093920 -8.093920 -8.093920\nNa S Cl O\n44 20 6 80\ndirect\n0.794386 0.544386 0.750000 Na\n0.705614 0.955614 0.250000 Na\n0.544386 0.750000 0.794386 Na\n0.294386 0.250000 0.044386 Na\n0.955614 0.250000 0.705614 Na\n0.205614 0.750000 0.455614 Na\n0.750000 0.794386 0.544386 Na\n0.044386 0.294386 0.250000 Na\n0.250000 0.705614 0.955614 Na\n0.455614 0.205614 0.750000 Na\n0.250000 0.044386 0.294386 Na\n0.750000 0.455614 0.205614 Na\n0.741698 0.471294 0.465323 Na\n0.758302 0.723626 0.229596 Na\n0.494029 0.028706 0.270404 Na\n0.471294 0.465323 0.741698 Na\n0.241698 0.965323 0.971294 Na\n0.005971 0.776374 0.034677 Na\n0.723626 0.229596 0.758302 Na\n0.258302 0.729596 0.223626 Na\n0.028706 0.270404 0.494029 Na\n0.994029 0.770404 0.528706 Na\n0.776374 0.034677 0.005971 Na\n0.505971 0.534677 0.276374 Na\n0.465323 0.741698 0.471294 Na\n0.971294 0.241698 0.965323 Na\n0.270404 0.494029 0.028706 Na\n0.528706 0.994029 0.770404 Na\n0.034677 0.005971 0.776374 Na\n0.276374 0.505971 0.534677 Na\n0.229596 0.758302 0.723626 Na\n0.223626 0.258302 0.729596 Na\n0.965323 0.971294 0.241698 Na\n0.729596 0.223626 0.258302 Na\n0.534677 0.276374 0.505971 Na\n0.770404 0.528706 0.994029 Na\n0.848654 0.848654 0.848654 Na\n0.651346 -0.000000 0.500000 Na\n0.500000 0.651346 0.000000 Na\n0.348654 0.348654 0.348654 Na\n0.000000 0.500000 0.651346 Na\n0.151346 -0.000000 0.500000 Na\n-0.000000 0.500000 0.151346 Na\n0.500000 0.151346 0.000000 Na\n0.980765 0.730765 0.750000 S\n0.519235 0.769235 0.250000 S\n0.730765 0.750000 0.980765 S\n0.480765 0.250000 0.230765 S\n0.769235 0.250000 0.519235 S\n0.019235 0.750000 0.269235 S\n0.750000 0.980765 0.730765 S\n0.230765 0.480765 0.250000 S\n0.250000 0.519235 0.769235 S\n0.269235 0.019235 0.750000 S\n0.250000 0.230765 0.480765 S\n0.750000 0.269235 0.019235 S\n0.579252 0.579252 0.579252 S\n0.920748 -0.000000 0.500000 S\n0.500000 0.920748 0.000000 S\n0.079252 0.079252 0.079252 S\n-0.000000 0.500000 0.920748 S\n0.420748 -0.000000 0.500000 S\n-0.000000 0.500000 0.420748 S\n0.500000 0.420748 0.000000 S\n0.625000 0.375000 0.750000 Cl\n0.875000 0.125000 0.250000 Cl\n0.375000 0.750000 0.625000 Cl\n0.125000 0.250000 0.875000 Cl\n0.750000 0.625000 0.375000 Cl\n0.250000 0.875000 0.125000 Cl\n0.684876 0.684876 0.684876 O\n0.815124 0.000000 0.500000 O\n0.500000 0.815124 0.000000 O\n0.184876 0.184876 0.184876 O\n-0.000000 0.500000 0.815124 O\n0.315124 0.000000 0.500000 O\n-0.000000 0.500000 0.315124 O\n0.500000 0.315124 0.000000 O\n0.543626 0.606247 0.482601 O\n0.956374 0.938975 0.562620 O\n0.376355 0.893753 0.937380 O\n0.606247 0.482601 0.543626 O\n0.043626 0.982601 0.106247 O\n0.123645 0.561025 0.017399 O\n0.938975 0.562620 0.956374 O\n0.456374 0.062620 0.438975 O\n0.893753 0.937380 0.376355 O\n0.876355 0.437380 0.393753 O\n0.561025 0.017399 0.123645 O\n0.623645 0.517399 0.061025 O\n0.482601 0.543626 0.606247 O\n0.106247 0.043626 0.982601 O\n0.937380 0.376355 0.893753 O\n0.393753 0.876355 0.437380 O\n0.017399 0.123645 0.561025 O\n0.061025 0.623645 0.517399 O\n0.562620 0.956374 0.938975 O\n0.438975 0.456374 0.062620 O\n0.982601 0.106247 0.043626 O\n0.062620 0.438975 0.456374 O\n0.517399 0.061025 0.623645 O\n0.437380 0.393753 0.876355 O\n0.658048 0.905998 0.604475 O\n0.841952 0.946428 0.747950 O\n0.198477 0.594002 0.752050 O\n0.905998 0.604475 0.658048 O\n0.158048 0.104475 0.405998 O\n0.301523 0.553572 0.895525 O\n0.946428 0.747950 0.841952 O\n0.341952 0.247950 0.446428 O\n0.594002 0.752050 0.198477 O\n0.698477 0.252050 0.094002 O\n0.553572 0.895525 0.301523 O\n0.801523 0.395525 0.053572 O\n0.604475 0.658048 0.905998 O\n0.405998 0.158048 0.104475 O\n0.752050 0.198477 0.594002 O\n0.094002 0.698477 0.252050 O\n0.895525 0.301523 0.553572 O\n0.053572 0.801523 0.395525 O\n0.747950 0.841952 0.946428 O\n0.446428 0.341952 0.247950 O\n0.104475 0.405998 0.158048 O\n0.247950 0.446428 0.341952 O\n0.395525 0.053572 0.801523 O\n0.252050 0.094002 0.698477 O\n0.540024 0.735750 0.342156 O\n0.959976 0.802132 0.695726 O\n0.106406 0.764250 0.804274 O\n0.735750 0.342156 0.540024 O\n0.040024 0.842156 0.235750 O\n0.393594 0.697868 0.157844 O\n0.802132 0.695726 0.959976 O\n0.459976 0.195726 0.302132 O\n0.764250 0.804274 0.106406 O\n0.606406 0.304274 0.264250 O\n0.697868 0.157844 0.393594 O\n0.893594 0.657844 0.197868 O\n0.342156 0.540024 0.735750 O\n0.235750 0.040024 0.842156 O\n0.804274 0.106406 0.764250 O\n0.264250 0.606406 0.304274 O\n0.157844 0.393594 0.697868 O\n0.197868 0.893594 0.657844 O\n0.695726 0.959976 0.802132 O\n0.302132 0.459976 0.195726 O\n0.842156 0.235750 0.040024 O\n0.195726 0.302132 0.459976 O\n0.657844 0.197868 0.893594 O\n0.304274 0.264250 0.606406 O\n",
"nsites": 150,
"nelements": 4,
"elements": [
"Na",
"S",
"Cl",
"O"
],
"chemical_system": "Cl-Na-O-S",
"density": 2.4626620250784947,
"density_atomic": 0.07072200182924603,
"volume": 2120.9806866350573,
"volume_molar": 8.515229496105176,
"formula_full": "Na44 S20 Cl6 O80",
"formula_reduced": "Na22S10Cl3O40",
"formula_anonymous": "A3B10C22D40",
"energy": -869.59546893,
"energy_per_atom": -5.7973031262,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -814.6354689299999,
"band_gap": 5.067,
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"is_magnetic": false,
"total_magnetization": 1.9460956,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:09.361000Z",
"spacegroup": 220
},
{
"id": "mp-1186271",
"created_at": "2022-09-04T14:46:23.331784Z",
"structure_string": "Na1 Mg149\n1.0\n13.825210 -7.982007 0.000000\n0.000000 15.964013 0.000000\n0.000000 0.000000 15.666809\nNa Mg\n1 149\ndirect\n-0.000001 -0.000000 0.000000 Na\n0.799883 0.200119 0.000000 Mg\n0.400237 0.200119 0.000000 Mg\n0.600146 0.200294 0.000000 Mg\n0.001212 0.203543 0.000000 Mg\n0.202332 0.203543 0.000000 Mg\n0.799707 0.399853 0.000000 Mg\n0.600146 0.399852 0.000000 Mg\n0.400657 0.400887 0.000000 Mg\n0.000230 0.400888 0.000000 Mg\n0.200970 0.401942 0.000000 Mg\n0.000230 0.599341 0.000000 Mg\n0.599112 0.599343 0.000000 Mg\n0.799883 0.599763 0.000000 Mg\n0.399757 0.600243 0.000000 Mg\n0.200484 0.600242 0.000000 Mg\n0.001212 0.797668 0.000000 Mg\n0.796457 0.797670 0.000000 Mg\n0.598058 0.799029 0.000000 Mg\n0.200970 0.799029 0.000000 Mg\n0.399757 0.799514 0.000000 Mg\n0.202332 0.998788 0.000000 Mg\n0.796457 0.998787 0.000000 Mg\n0.400657 0.999770 0.000000 Mg\n0.599112 0.999769 0.000000 Mg\n0.265301 0.132651 0.165981 Mg\n0.867350 0.132651 0.165980 Mg\n0.867350 0.734699 0.165980 Mg\n0.666667 0.333333 0.166492 Mg\n0.666916 0.133142 0.166634 Mg\n0.466228 0.133143 0.166635 Mg\n0.466228 0.333085 0.166635 Mg\n0.866857 0.333085 0.166635 Mg\n0.866857 0.533771 0.166635 Mg\n0.666916 0.533773 0.166634 Mg\n0.466604 0.533395 0.167141 Mg\n0.066789 0.533395 0.167141 Mg\n0.466604 0.933210 0.167141 Mg\n0.266961 0.533922 0.167171 Mg\n0.266961 0.733039 0.167171 Mg\n0.466076 0.733039 0.167171 Mg\n0.267249 0.334547 0.167294 Mg\n0.067296 0.334546 0.167294 Mg\n0.067296 0.732751 0.167294 Mg\n0.665454 0.732751 0.167294 Mg\n0.665454 0.932703 0.167294 Mg\n0.267249 0.932703 0.167294 Mg\n0.067703 0.135405 0.168971 Mg\n0.067703 0.932297 0.168971 Mg\n0.864595 0.932297 0.168971 Mg\n0.400062 0.200030 0.332991 Mg\n0.799970 0.200030 0.332991 Mg\n0.799970 0.599940 0.332991 Mg\n0.600103 0.200206 0.333183 Mg\n0.799794 0.399897 0.333183 Mg\n0.600103 0.399897 0.333183 Mg\n0.000000 0.000000 0.333390 Mg\n0.599716 0.000192 0.333705 Mg\n0.400475 0.000190 0.333705 Mg\n0.999809 0.400284 0.333704 Mg\n0.400475 0.400284 0.333705 Mg\n0.599716 0.599524 0.333705 Mg\n0.999809 0.599525 0.333704 Mg\n0.399991 0.600009 0.333758 Mg\n0.200019 0.600009 0.333758 Mg\n0.399991 0.799983 0.333758 Mg\n0.200203 0.400405 0.333837 Mg\n0.599593 0.799797 0.333839 Mg\n0.200203 0.799797 0.333837 Mg\n0.799453 0.000117 0.333851 Mg\n0.200663 0.000116 0.333850 Mg\n0.200663 0.200548 0.333850 Mg\n0.999884 0.200548 0.333851 Mg\n0.799453 0.799336 0.333851 Mg\n0.999884 0.799336 0.333851 Mg\n0.066765 0.133530 0.500000 Mg\n0.866476 0.133523 0.500000 Mg\n0.267048 0.133524 0.500000 Mg\n0.466928 0.133723 0.500000 Mg\n0.666796 0.133724 0.500000 Mg\n0.866277 0.333203 0.500000 Mg\n0.466928 0.333204 0.500000 Mg\n0.666668 0.333333 0.500000 Mg\n0.066926 0.333779 0.500000 Mg\n0.266852 0.333778 0.500000 Mg\n0.866277 0.533073 0.500000 Mg\n0.666796 0.533073 0.500000 Mg\n0.466610 0.533391 0.500000 Mg\n0.066781 0.533391 0.500000 Mg\n0.266835 0.533670 0.500000 Mg\n0.866476 0.732953 0.500000 Mg\n0.666222 0.733148 0.500000 Mg\n0.066926 0.733147 0.500000 Mg\n0.266835 0.733165 0.500000 Mg\n0.466330 0.733166 0.500000 Mg\n0.666222 0.933075 0.500000 Mg\n0.266852 0.933074 0.500000 Mg\n0.466610 0.933219 0.500000 Mg\n0.866472 0.933236 0.500000 Mg\n0.066765 0.933235 0.500000 Mg\n0.799453 0.000117 0.666149 Mg\n0.200663 0.000116 0.666150 Mg\n0.200663 0.200548 0.666150 Mg\n0.999884 0.200548 0.666149 Mg\n0.799453 0.799336 0.666149 Mg\n0.999884 0.799336 0.666149 Mg\n0.200203 0.400405 0.666163 Mg\n0.599593 0.799797 0.666161 Mg\n0.200203 0.799797 0.666163 Mg\n0.399991 0.600009 0.666242 Mg\n0.200019 0.600009 0.666242 Mg\n0.399991 0.799983 0.666242 Mg\n0.599716 0.000192 0.666295 Mg\n0.400475 0.000190 0.666295 Mg\n0.999809 0.400284 0.666296 Mg\n0.400475 0.400284 0.666295 Mg\n0.599716 0.599524 0.666295 Mg\n0.999809 0.599525 0.666296 Mg\n0.000000 0.000000 0.666610 Mg\n0.600103 0.200206 0.666817 Mg\n0.799794 0.399897 0.666817 Mg\n0.600103 0.399897 0.666817 Mg\n0.400062 0.200030 0.667009 Mg\n0.799970 0.200030 0.667009 Mg\n0.799970 0.599940 0.667009 Mg\n0.067703 0.135405 0.831029 Mg\n0.067703 0.932297 0.831029 Mg\n0.864595 0.932297 0.831029 Mg\n0.267249 0.334547 0.832706 Mg\n0.067296 0.334546 0.832706 Mg\n0.067296 0.732751 0.832706 Mg\n0.665454 0.732751 0.832706 Mg\n0.665454 0.932703 0.832706 Mg\n0.267249 0.932703 0.832706 Mg\n0.266961 0.533922 0.832830 Mg\n0.266961 0.733039 0.832830 Mg\n0.466076 0.733039 0.832830 Mg\n0.466604 0.533395 0.832859 Mg\n0.066789 0.533395 0.832859 Mg\n0.466604 0.933210 0.832859 Mg\n0.666916 0.133142 0.833366 Mg\n0.466228 0.133143 0.833365 Mg\n0.466228 0.333085 0.833365 Mg\n0.866857 0.333085 0.833365 Mg\n0.866857 0.533771 0.833365 Mg\n0.666916 0.533773 0.833366 Mg\n0.666667 0.333333 0.833508 Mg\n0.265301 0.132651 0.834020 Mg\n0.867350 0.132651 0.834021 Mg\n0.867350 0.734699 0.834021 Mg\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Na",
"Mg"
],
"chemical_system": "Mg-Na",
"density": 1.7501888808713693,
"density_atomic": 0.043380734468128054,
"volume": 3457.756117757882,
"volume_molar": 13.8820627032594,
"formula_full": "Na1 Mg149",
"formula_reduced": "NaMg149",
"formula_anonymous": "AB149",
"energy": -243.33044247,
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"energy_uncorrected": -243.33044247,
"band_gap": 0.5468999999999999,
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"total_magnetization": 0.0209542,
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"updated_at": "2021-11-28T01:37:29.983000Z",
"spacegroup": 187
},
{
"id": "mp-1185642",
"created_at": "2022-09-04T14:46:27.093233Z",
"structure_string": "Mg149 Zn1\n1.0\n13.823068 -7.980757 -0.000000\n-0.000000 15.961512 0.000000\n0.000000 -0.000000 15.631200\nMg Zn\n149 1\ndirect\n0.197068 0.000953 -0.000000 Mg\n0.803885 0.000953 -0.000000 Mg\n0.197068 0.196115 -0.000000 Mg\n0.999047 0.196115 -0.000000 Mg\n0.399044 0.199523 -0.000000 Mg\n0.800477 0.199523 -0.000000 Mg\n0.599858 0.199716 -0.000000 Mg\n0.199165 0.398331 -0.000000 Mg\n0.399330 0.399385 -0.000000 Mg\n0.000055 0.399385 -0.000000 Mg\n0.599858 0.400141 -0.000000 Mg\n0.800284 0.400141 -0.000000 Mg\n0.199811 0.599906 -0.000000 Mg\n0.400094 0.599906 -0.000000 Mg\n0.600615 0.600669 -0.000000 Mg\n0.000055 0.600670 -0.000000 Mg\n0.800477 0.600956 -0.000000 Mg\n0.400094 0.800189 -0.000000 Mg\n0.199165 0.800834 -0.000000 Mg\n0.601669 0.800834 -0.000000 Mg\n0.803885 0.802932 -0.000000 Mg\n0.999047 0.802932 -0.000000 Mg\n0.600615 0.999946 -0.000000 Mg\n0.399330 0.999946 -0.000000 Mg\n0.065473 0.130945 0.163790 Mg\n0.065473 0.934527 0.163790 Mg\n0.869055 0.934527 0.163790 Mg\n0.066228 0.332206 0.166079 Mg\n0.265978 0.332206 0.166079 Mg\n0.667794 0.734022 0.166079 Mg\n0.066228 0.734022 0.166079 Mg\n0.667794 0.933772 0.166079 Mg\n0.265978 0.933772 0.166079 Mg\n0.266439 0.532878 0.166400 Mg\n0.266439 0.733560 0.166400 Mg\n0.467122 0.733561 0.166400 Mg\n0.466689 0.533310 0.166378 Mg\n0.066620 0.533311 0.166378 Mg\n0.466689 0.933379 0.166378 Mg\n0.666667 0.333333 0.166580 Mg\n0.466751 0.133325 0.166518 Mg\n0.666574 0.133325 0.166518 Mg\n0.466751 0.333426 0.166518 Mg\n0.866675 0.333426 0.166518 Mg\n0.666574 0.533249 0.166518 Mg\n0.866675 0.533249 0.166518 Mg\n0.267251 0.133626 0.167027 Mg\n0.866375 0.133626 0.167027 Mg\n0.866375 0.732749 0.167027 Mg\n0.000000 -0.000000 0.332230 Mg\n0.800432 0.999819 0.332916 Mg\n0.199386 0.999820 0.332916 Mg\n0.000180 0.199568 0.332916 Mg\n0.199386 0.199568 0.332916 Mg\n0.800432 0.800613 0.332916 Mg\n0.000180 0.800614 0.332916 Mg\n0.600251 0.999932 0.333044 Mg\n0.399680 0.999932 0.333044 Mg\n0.000069 0.399748 0.333044 Mg\n0.399680 0.399748 0.333044 Mg\n0.000069 0.600320 0.333044 Mg\n0.600251 0.600320 0.333044 Mg\n0.199889 0.399778 0.333022 Mg\n0.600221 0.800111 0.333022 Mg\n0.199889 0.800111 0.333022 Mg\n0.599977 0.199954 0.333177 Mg\n0.599977 0.400023 0.333177 Mg\n0.800046 0.400023 0.333177 Mg\n0.200014 0.600007 0.333195 Mg\n0.399993 0.600007 0.333195 Mg\n0.399993 0.799985 0.333195 Mg\n0.800091 0.199908 0.333382 Mg\n0.399819 0.199909 0.333382 Mg\n0.800091 0.600182 0.333382 Mg\n0.066499 0.132997 0.500000 Mg\n0.866804 0.133196 0.500000 Mg\n0.266393 0.133196 0.500000 Mg\n0.666592 0.133260 0.500000 Mg\n0.466669 0.133261 0.500000 Mg\n0.066403 0.332972 0.500000 Mg\n0.266570 0.332972 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.866739 0.333408 0.500000 Mg\n0.466669 0.333408 0.500000 Mg\n0.266526 0.533053 0.500000 Mg\n0.466773 0.533227 0.500000 Mg\n0.066454 0.533227 0.500000 Mg\n0.866739 0.533332 0.500000 Mg\n0.666592 0.533332 0.500000 Mg\n0.266526 0.733474 0.500000 Mg\n0.466947 0.733474 0.500000 Mg\n0.066403 0.733430 0.500000 Mg\n0.667028 0.733430 0.500000 Mg\n0.866804 0.733607 0.500000 Mg\n0.066499 0.933501 0.500000 Mg\n0.867003 0.933501 0.500000 Mg\n0.466773 0.933546 0.500000 Mg\n0.266570 0.933597 0.500000 Mg\n0.667028 0.933597 0.500000 Mg\n0.800091 0.199908 0.666617 Mg\n0.399819 0.199909 0.666617 Mg\n0.800091 0.600182 0.666617 Mg\n0.200014 0.600007 0.666805 Mg\n0.399993 0.600007 0.666805 Mg\n0.399993 0.799985 0.666805 Mg\n0.599977 0.199954 0.666823 Mg\n0.599977 0.400023 0.666823 Mg\n0.800046 0.400023 0.666823 Mg\n0.199889 0.399778 0.666978 Mg\n0.600221 0.800111 0.666978 Mg\n0.199889 0.800111 0.666978 Mg\n0.600251 0.999932 0.666956 Mg\n0.399680 0.999932 0.666956 Mg\n0.000069 0.399748 0.666956 Mg\n0.399680 0.399748 0.666956 Mg\n0.000069 0.600320 0.666956 Mg\n0.600251 0.600320 0.666956 Mg\n0.800432 0.999819 0.667084 Mg\n0.199386 0.999820 0.667084 Mg\n0.000180 0.199568 0.667084 Mg\n0.199386 0.199568 0.667084 Mg\n0.800432 0.800613 0.667084 Mg\n0.000180 0.800614 0.667084 Mg\n0.000000 -0.000000 0.667769 Mg\n0.267251 0.133626 0.832973 Mg\n0.866375 0.133626 0.832973 Mg\n0.866375 0.732749 0.832973 Mg\n0.466751 0.133325 0.833482 Mg\n0.666574 0.133325 0.833482 Mg\n0.466751 0.333426 0.833482 Mg\n0.866675 0.333426 0.833482 Mg\n0.666574 0.533249 0.833482 Mg\n0.866675 0.533249 0.833482 Mg\n0.666667 0.333333 0.833420 Mg\n0.466689 0.533310 0.833622 Mg\n0.066620 0.533311 0.833622 Mg\n0.466689 0.933379 0.833622 Mg\n0.266439 0.532878 0.833600 Mg\n0.266439 0.733560 0.833600 Mg\n0.467122 0.733561 0.833600 Mg\n0.066228 0.332206 0.833920 Mg\n0.265978 0.332206 0.833920 Mg\n0.667794 0.734022 0.833920 Mg\n0.066228 0.734022 0.833920 Mg\n0.667794 0.933772 0.833920 Mg\n0.265978 0.933772 0.833920 Mg\n0.065473 0.130945 0.836210 Mg\n0.065473 0.934527 0.836210 Mg\n0.869055 0.934527 0.836210 Mg\n0.000000 -0.000000 -0.000000 Zn\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Zn"
],
"chemical_system": "Mg-Zn",
"density": 1.7751466785679675,
"density_atomic": 0.04349311027102134,
"volume": 3448.8221022892044,
"volume_molar": 13.846194770789804,
"formula_full": "Mg149 Zn1",
"formula_reduced": "Mg149Zn",
"formula_anonymous": "AB149",
"energy": -243.85994611000004,
"energy_per_atom": -1.6257329740666668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -243.85994611000004,
"band_gap": 0.5787,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0010162,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:35.255000Z",
"spacegroup": 187
},
{
"id": "mp-1185534",
"created_at": "2022-09-04T14:46:20.481226Z",
"structure_string": "Ho1 Mg149\n1.0\n13.878054 -8.012663 -0.000007\n-0.000152 16.025064 0.000014\n-0.000000 0.000013 15.656133\nHo Mg\n1 149\ndirect\n0.999992 0.999971 0.000024 Ho\n0.600039 0.200077 0.999999 Mg\n0.799371 0.200631 0.999999 Mg\n0.401261 0.200630 1.000000 Mg\n0.002690 0.204616 0.999999 Mg\n0.201926 0.204611 0.999998 Mg\n0.000157 0.400224 0.999997 Mg\n0.400069 0.400222 0.999999 Mg\n0.600039 0.399958 0.000002 Mg\n0.799925 0.399964 0.000002 Mg\n0.201487 0.402972 0.999999 Mg\n0.799368 0.598735 1.000000 Mg\n0.200460 0.600232 0.000001 Mg\n0.399774 0.600232 0.000001 Mg\n0.599774 0.599931 0.999995 Mg\n0.000159 0.599930 0.999998 Mg\n0.597032 0.798521 0.999999 Mg\n0.201485 0.798518 0.000002 Mg\n0.002681 0.798068 0.999996 Mg\n0.795367 0.798054 0.000000 Mg\n0.399771 0.799545 0.999997 Mg\n0.795368 0.997317 0.999998 Mg\n0.201932 0.997316 0.999999 Mg\n0.400075 0.999846 0.000000 Mg\n0.599774 0.999849 0.000000 Mg\n0.867905 0.132093 0.164746 Mg\n0.264177 0.132088 0.164747 Mg\n0.867914 0.735821 0.164749 Mg\n0.666664 0.333332 0.166068 Mg\n0.667317 0.133021 0.166510 Mg\n0.465708 0.133020 0.166511 Mg\n0.866982 0.332683 0.166506 Mg\n0.465703 0.332686 0.166510 Mg\n0.866979 0.534298 0.166510 Mg\n0.667312 0.534293 0.166508 Mg\n0.466636 0.533362 0.167182 Mg\n0.066727 0.533365 0.167181 Mg\n0.466637 0.933273 0.167179 Mg\n0.267107 0.534218 0.167267 Mg\n0.267109 0.732892 0.167268 Mg\n0.465780 0.732892 0.167264 Mg\n0.067972 0.335433 0.167592 Mg\n0.267463 0.335435 0.167588 Mg\n0.067969 0.732537 0.167589 Mg\n0.664566 0.732539 0.167592 Mg\n0.664569 0.932031 0.167592 Mg\n0.267461 0.932028 0.167590 Mg\n0.067872 0.135752 0.169460 Mg\n0.067881 0.932123 0.169462 Mg\n0.864248 0.932128 0.169461 Mg\n0.399632 0.199818 0.332833 Mg\n0.800185 0.199814 0.332830 Mg\n0.800184 0.600372 0.332834 Mg\n0.599949 0.199892 0.332703 Mg\n0.599946 0.400054 0.332705 Mg\n0.800106 0.400051 0.332705 Mg\n0.200559 0.000028 0.333456 Mg\n0.799471 0.000031 0.333457 Mg\n0.200559 0.200531 0.333458 Mg\n0.999967 0.200525 0.333454 Mg\n0.999970 0.799442 0.333453 Mg\n0.799474 0.799446 0.333456 Mg\n0.599753 0.000159 0.333699 Mg\n0.400404 0.000158 0.333705 Mg\n0.999838 0.400245 0.333701 Mg\n0.400409 0.400246 0.333702 Mg\n0.999843 0.599593 0.333699 Mg\n0.599756 0.599595 0.333701 Mg\n0.400114 0.599884 0.333586 Mg\n0.199766 0.599882 0.333585 Mg\n0.400116 0.800229 0.333585 Mg\n0.200168 0.400336 0.334090 Mg\n0.599672 0.799835 0.334091 Mg\n0.200164 0.799835 0.334092 Mg\n0.000002 -0.000000 0.334762 Mg\n0.267066 0.133532 0.500000 Mg\n0.866468 0.133534 0.499998 Mg\n0.066783 0.133566 0.499998 Mg\n0.667111 0.134072 0.500001 Mg\n0.466959 0.134073 0.500001 Mg\n0.466965 0.332894 0.499999 Mg\n0.865932 0.332892 0.500000 Mg\n0.666669 0.333331 0.500002 Mg\n0.266689 0.333480 0.500002 Mg\n0.066793 0.333484 0.499996 Mg\n0.865930 0.533043 0.499999 Mg\n0.667112 0.533045 0.499999 Mg\n0.467020 0.532980 0.500000 Mg\n0.065964 0.532979 0.500001 Mg\n0.266749 0.533494 0.500000 Mg\n0.866466 0.732935 0.499998 Mg\n0.666518 0.733308 0.500003 Mg\n0.066790 0.733312 0.499997 Mg\n0.266745 0.733253 0.499999 Mg\n0.466508 0.733255 0.499999 Mg\n0.066787 0.933219 0.500000 Mg\n0.866428 0.933214 0.500001 Mg\n0.266688 0.933211 0.500005 Mg\n0.666519 0.933210 0.500000 Mg\n0.467017 0.934034 0.499999 Mg\n0.999999 0.999999 0.665238 Mg\n0.200164 0.400330 0.665910 Mg\n0.599669 0.799838 0.665907 Mg\n0.200167 0.799835 0.665906 Mg\n0.400115 0.599884 0.666413 Mg\n0.199769 0.599885 0.666410 Mg\n0.400120 0.800234 0.666416 Mg\n0.599756 0.000162 0.666300 Mg\n0.400406 0.000161 0.666297 Mg\n0.999840 0.400245 0.666299 Mg\n0.400403 0.400247 0.666296 Mg\n0.999844 0.599592 0.666297 Mg\n0.599749 0.599592 0.666300 Mg\n0.200555 0.000025 0.666545 Mg\n0.799469 0.000030 0.666544 Mg\n0.200557 0.200531 0.666545 Mg\n0.999974 0.200533 0.666543 Mg\n0.999973 0.799441 0.666541 Mg\n0.799468 0.799439 0.666542 Mg\n0.599947 0.199892 0.667295 Mg\n0.599948 0.400055 0.667301 Mg\n0.800110 0.400058 0.667296 Mg\n0.399628 0.199816 0.667169 Mg\n0.800185 0.199813 0.667161 Mg\n0.800187 0.600377 0.667167 Mg\n0.067865 0.135747 0.830539 Mg\n0.067878 0.932118 0.830532 Mg\n0.864255 0.932133 0.830541 Mg\n0.067971 0.335433 0.832408 Mg\n0.267464 0.335435 0.832411 Mg\n0.067973 0.732536 0.832408 Mg\n0.664566 0.732542 0.832412 Mg\n0.664569 0.932030 0.832409 Mg\n0.267464 0.932029 0.832408 Mg\n0.267111 0.534222 0.832736 Mg\n0.267106 0.732888 0.832731 Mg\n0.465780 0.732890 0.832732 Mg\n0.466633 0.533361 0.832819 Mg\n0.066731 0.533361 0.832822 Mg\n0.466638 0.933272 0.832821 Mg\n0.667319 0.133019 0.833490 Mg\n0.465702 0.133017 0.833489 Mg\n0.866981 0.332680 0.833490 Mg\n0.465703 0.332684 0.833490 Mg\n0.866983 0.534296 0.833491 Mg\n0.667317 0.534294 0.833494 Mg\n0.666666 0.333329 0.833943 Mg\n0.867906 0.132088 0.835254 Mg\n0.264185 0.132092 0.835254 Mg\n0.867911 0.735820 0.835254 Mg\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Ho",
"Mg"
],
"chemical_system": "Ho-Mg",
"density": 1.805769397868543,
"density_atomic": 0.04308050541258614,
"volume": 3481.853301474428,
"volume_molar": 13.978807124766481,
"formula_full": "Ho1 Mg149",
"formula_reduced": "HoMg149",
"formula_anonymous": "AB149",
"energy": -246.879873,
"energy_per_atom": -1.64586582,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -246.879873,
"band_gap": 0.2799,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001821,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:26.075000Z",
"spacegroup": 187
},
{
"id": "mp-1185590",
"created_at": "2022-09-04T14:42:24.609372Z",
"structure_string": "Mg149 I1\n1.0\n13.786166 -7.959450 0.000000\n0.000000 15.918902 0.000000\n-0.000000 -0.000000 15.601034\nMg I\n149 1\ndirect\n0.207051 0.001150 0.000000 Mg\n0.794100 0.001151 0.000000 Mg\n0.799297 0.200703 0.000000 Mg\n0.401406 0.200703 0.000000 Mg\n0.600501 0.201002 0.000000 Mg\n0.998850 0.205900 0.000000 Mg\n0.207051 0.205900 0.000000 Mg\n0.600501 0.399498 0.000000 Mg\n0.798998 0.399498 0.000000 Mg\n0.200160 0.400320 0.000000 Mg\n0.000484 0.402261 0.000000 Mg\n0.401777 0.402261 0.000000 Mg\n0.597738 0.598223 0.000000 Mg\n0.000484 0.598223 0.000000 Mg\n0.799297 0.598595 0.000000 Mg\n0.399487 0.600513 0.000000 Mg\n0.201026 0.600513 0.000000 Mg\n0.794100 0.792949 0.000000 Mg\n0.998850 0.792949 0.000000 Mg\n0.399487 0.798974 0.000000 Mg\n0.200160 0.799840 0.000000 Mg\n0.599680 0.799840 0.000000 Mg\n0.401777 0.999516 0.000000 Mg\n0.597738 0.999516 0.000000 Mg\n0.666667 0.333333 0.166108 Mg\n0.666850 0.133330 0.166232 Mg\n0.466481 0.133331 0.166232 Mg\n0.866670 0.333150 0.166232 Mg\n0.466481 0.333150 0.166232 Mg\n0.666850 0.533520 0.166232 Mg\n0.866670 0.533520 0.166232 Mg\n0.266691 0.533380 0.166473 Mg\n0.466619 0.733309 0.166473 Mg\n0.266691 0.733309 0.166473 Mg\n0.267135 0.333746 0.166766 Mg\n0.066610 0.333746 0.166766 Mg\n0.666254 0.732865 0.166766 Mg\n0.066610 0.732865 0.166766 Mg\n0.267135 0.933390 0.166766 Mg\n0.666254 0.933390 0.166766 Mg\n0.266006 0.133003 0.167043 Mg\n0.866998 0.133003 0.167043 Mg\n0.866998 0.733994 0.167043 Mg\n0.067059 0.533529 0.166953 Mg\n0.466471 0.533529 0.166953 Mg\n0.466471 0.932941 0.166953 Mg\n0.068315 0.136630 0.172442 Mg\n0.068315 0.931685 0.172442 Mg\n0.863369 0.931685 0.172442 Mg\n0.799961 0.200039 0.332773 Mg\n0.400079 0.200039 0.332773 Mg\n0.799961 0.599922 0.332773 Mg\n0.000000 0.000000 0.332897 Mg\n0.199845 0.399690 0.332841 Mg\n0.199845 0.800154 0.332841 Mg\n0.600309 0.800155 0.332841 Mg\n0.600201 0.200403 0.332898 Mg\n0.600201 0.399798 0.332898 Mg\n0.799597 0.399798 0.332898 Mg\n0.399876 0.600124 0.333127 Mg\n0.200249 0.600124 0.333127 Mg\n0.399876 0.799751 0.333127 Mg\n0.400324 0.000041 0.333571 Mg\n0.599718 0.000041 0.333571 Mg\n0.400324 0.400282 0.333571 Mg\n0.999959 0.400282 0.333571 Mg\n0.599718 0.599676 0.333571 Mg\n0.999959 0.599676 0.333571 Mg\n0.799327 0.000290 0.335050 Mg\n0.200962 0.000290 0.335050 Mg\n0.999710 0.200672 0.335050 Mg\n0.200962 0.200673 0.335050 Mg\n0.999710 0.799038 0.335050 Mg\n0.799327 0.799038 0.335050 Mg\n0.066564 0.133128 0.500000 Mg\n0.466636 0.133348 0.500000 Mg\n0.666712 0.133348 0.500000 Mg\n0.866347 0.133653 0.500000 Mg\n0.267304 0.133653 0.500000 Mg\n0.866652 0.333289 0.500000 Mg\n0.466636 0.333289 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.266700 0.333906 0.500000 Mg\n0.067206 0.333906 0.500000 Mg\n0.866652 0.533364 0.500000 Mg\n0.666712 0.533364 0.500000 Mg\n0.066758 0.533379 0.500000 Mg\n0.466621 0.533379 0.500000 Mg\n0.266746 0.533493 0.500000 Mg\n0.866347 0.732695 0.500000 Mg\n0.666094 0.733300 0.500000 Mg\n0.067206 0.733300 0.500000 Mg\n0.466507 0.733254 0.500000 Mg\n0.266746 0.733254 0.500000 Mg\n0.666094 0.932794 0.500000 Mg\n0.266700 0.932794 0.500000 Mg\n0.466621 0.933242 0.500000 Mg\n0.866872 0.933436 0.500000 Mg\n0.066564 0.933436 0.500000 Mg\n0.799327 0.000290 0.664950 Mg\n0.200962 0.000290 0.664950 Mg\n0.999710 0.200672 0.664950 Mg\n0.200962 0.200673 0.664950 Mg\n0.999710 0.799038 0.664950 Mg\n0.799327 0.799038 0.664950 Mg\n0.400324 0.000041 0.666429 Mg\n0.599718 0.000041 0.666429 Mg\n0.400324 0.400282 0.666429 Mg\n0.999959 0.400282 0.666429 Mg\n0.599718 0.599676 0.666429 Mg\n0.999959 0.599676 0.666429 Mg\n0.399876 0.600124 0.666872 Mg\n0.200249 0.600124 0.666872 Mg\n0.399876 0.799751 0.666872 Mg\n0.600201 0.200403 0.667102 Mg\n0.600201 0.399798 0.667102 Mg\n0.799597 0.399798 0.667102 Mg\n0.199845 0.399690 0.667159 Mg\n0.199845 0.800154 0.667159 Mg\n0.600309 0.800155 0.667159 Mg\n0.000000 0.000000 0.667103 Mg\n0.799961 0.200039 0.667226 Mg\n0.400079 0.200039 0.667226 Mg\n0.799961 0.599922 0.667226 Mg\n0.068315 0.136630 0.827558 Mg\n0.068315 0.931685 0.827558 Mg\n0.863369 0.931685 0.827558 Mg\n0.067059 0.533529 0.833046 Mg\n0.466471 0.533529 0.833046 Mg\n0.466471 0.932941 0.833046 Mg\n0.266006 0.133003 0.832957 Mg\n0.866998 0.133003 0.832957 Mg\n0.866998 0.733994 0.832957 Mg\n0.267135 0.333746 0.833234 Mg\n0.066610 0.333746 0.833234 Mg\n0.666254 0.732865 0.833234 Mg\n0.066610 0.732865 0.833234 Mg\n0.267135 0.933390 0.833234 Mg\n0.666254 0.933390 0.833234 Mg\n0.266691 0.533380 0.833527 Mg\n0.466619 0.733309 0.833527 Mg\n0.266691 0.733309 0.833527 Mg\n0.666850 0.133330 0.833768 Mg\n0.466481 0.133331 0.833768 Mg\n0.866670 0.333150 0.833768 Mg\n0.466481 0.333150 0.833768 Mg\n0.666850 0.533520 0.833768 Mg\n0.866670 0.533520 0.833768 Mg\n0.666667 0.333333 0.833892 Mg\n0.000000 0.000000 0.000000 I\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"I"
],
"chemical_system": "I-Mg",
"density": 1.8179384538556742,
"density_atomic": 0.043810808011128376,
"volume": 3423.812680238596,
"volume_molar": 13.745787930846465,
"formula_full": "Mg149 I1",
"formula_reduced": "Mg149I",
"formula_anonymous": "AB149",
"energy": -243.58182932,
"energy_per_atom": -1.6238788621333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -243.20282932,
"band_gap": 0.0012999999999996,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0339969,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:48.572000Z",
"spacegroup": 187
},
{
"id": "mp-1185583",
"created_at": "2022-09-04T14:41:26.922068Z",
"structure_string": "Mg149 Re1\n1.0\n13.809797 -7.973093 0.000000\n-0.000000 15.946188 -0.000000\n-0.000000 -0.000000 15.652750\nMg Re\n149 1\ndirect\n0.603400 0.000555 0.000000 Mg\n0.397156 0.000556 0.000000 Mg\n0.812770 0.001650 -0.000000 Mg\n0.188880 0.001650 0.000000 Mg\n0.998350 0.187229 -0.000000 Mg\n0.188880 0.187229 -0.000000 Mg\n0.800885 0.199115 -0.000000 Mg\n0.398231 0.199115 -0.000000 Mg\n0.599695 0.199390 -0.000000 Mg\n0.198294 0.396587 0.000000 Mg\n0.999445 0.396600 -0.000000 Mg\n0.397156 0.396600 0.000000 Mg\n0.599695 0.400304 0.000000 Mg\n0.800610 0.400305 -0.000000 Mg\n0.199478 0.599738 0.000000 Mg\n0.400262 0.599738 0.000000 Mg\n0.800885 0.601770 -0.000000 Mg\n0.999445 0.602845 0.000000 Mg\n0.603400 0.602845 0.000000 Mg\n0.400262 0.800523 0.000000 Mg\n0.603413 0.801706 0.000000 Mg\n0.198294 0.801707 0.000000 Mg\n0.812770 0.811120 -0.000000 Mg\n0.998350 0.811120 0.000000 Mg\n0.062796 0.125592 0.156004 Mg\n0.874408 0.937204 0.156004 Mg\n0.062796 0.937204 0.156004 Mg\n0.066088 0.330949 0.165383 Mg\n0.264861 0.330950 0.165383 Mg\n0.066088 0.735138 0.165383 Mg\n0.669051 0.735139 0.165383 Mg\n0.264861 0.933912 0.165383 Mg\n0.669051 0.933912 0.165383 Mg\n0.066569 0.533285 0.165852 Mg\n0.466716 0.533285 0.165852 Mg\n0.466716 0.933431 0.165852 Mg\n0.266412 0.532824 0.166175 Mg\n0.467176 0.733588 0.166175 Mg\n0.266412 0.733588 0.166175 Mg\n0.467175 0.133695 0.166791 Mg\n0.666520 0.133695 0.166791 Mg\n0.467175 0.333480 0.166791 Mg\n0.866305 0.333480 0.166791 Mg\n0.866305 0.532825 0.166791 Mg\n0.666520 0.532825 0.166791 Mg\n0.666667 0.333333 0.166797 Mg\n0.269134 0.134567 0.166941 Mg\n0.865433 0.134567 0.166941 Mg\n0.865433 0.730866 0.166941 Mg\n0.000338 0.198837 0.330678 Mg\n0.198500 0.198838 0.330678 Mg\n0.801162 0.801500 0.330678 Mg\n0.000338 0.801500 0.330678 Mg\n0.801162 0.999662 0.330678 Mg\n0.198500 0.999662 0.330678 Mg\n0.000000 0.000000 0.332367 Mg\n0.399164 0.999752 0.332577 Mg\n0.600588 0.999752 0.332577 Mg\n0.000249 0.399412 0.332577 Mg\n0.399164 0.399412 0.332577 Mg\n0.000249 0.600836 0.332577 Mg\n0.600588 0.600837 0.332577 Mg\n0.199956 0.399911 0.332987 Mg\n0.600089 0.800044 0.332987 Mg\n0.199956 0.800044 0.332987 Mg\n0.200053 0.600026 0.333246 Mg\n0.399973 0.600026 0.333246 Mg\n0.399973 0.799947 0.333246 Mg\n0.599813 0.199626 0.333545 Mg\n0.599813 0.400187 0.333545 Mg\n0.800373 0.400187 0.333545 Mg\n0.399916 0.199957 0.333782 Mg\n0.800042 0.199958 0.333782 Mg\n0.800042 0.600083 0.333782 Mg\n0.867120 0.132880 0.500000 Mg\n0.265759 0.132880 0.500000 Mg\n0.066485 0.132969 0.500000 Mg\n0.466714 0.133463 0.500000 Mg\n0.666749 0.133463 0.500000 Mg\n0.266325 0.332523 0.500000 Mg\n0.066197 0.332523 0.500000 Mg\n0.466714 0.333251 0.500000 Mg\n0.866537 0.333251 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.266365 0.532730 0.500000 Mg\n0.065937 0.532968 0.500000 Mg\n0.467031 0.532969 0.500000 Mg\n0.866537 0.533286 0.500000 Mg\n0.666749 0.533286 0.500000 Mg\n0.467270 0.733635 0.500000 Mg\n0.266365 0.733635 0.500000 Mg\n0.066197 0.733675 0.500000 Mg\n0.667477 0.733675 0.500000 Mg\n0.867120 0.734242 0.500000 Mg\n0.066485 0.933515 0.500000 Mg\n0.867031 0.933515 0.500000 Mg\n0.467031 0.934063 0.500000 Mg\n0.266325 0.933803 0.500000 Mg\n0.667477 0.933803 0.500000 Mg\n0.399916 0.199957 0.666218 Mg\n0.800042 0.199958 0.666218 Mg\n0.800042 0.600083 0.666218 Mg\n0.599813 0.199626 0.666455 Mg\n0.599813 0.400187 0.666455 Mg\n0.800373 0.400187 0.666455 Mg\n0.200053 0.600026 0.666754 Mg\n0.399973 0.600026 0.666754 Mg\n0.399973 0.799947 0.666754 Mg\n0.199956 0.399911 0.667013 Mg\n0.600089 0.800044 0.667013 Mg\n0.199956 0.800044 0.667013 Mg\n0.399164 0.999752 0.667424 Mg\n0.600588 0.999752 0.667424 Mg\n0.000249 0.399412 0.667424 Mg\n0.399164 0.399412 0.667424 Mg\n0.000249 0.600836 0.667424 Mg\n0.600588 0.600837 0.667424 Mg\n0.000000 0.000000 0.667634 Mg\n0.000338 0.198837 0.669322 Mg\n0.198500 0.198838 0.669322 Mg\n0.801162 0.801500 0.669322 Mg\n0.000338 0.801500 0.669322 Mg\n0.801162 0.999662 0.669322 Mg\n0.198500 0.999662 0.669322 Mg\n0.269134 0.134567 0.833058 Mg\n0.865433 0.134567 0.833058 Mg\n0.865433 0.730866 0.833058 Mg\n0.666667 0.333333 0.833203 Mg\n0.467175 0.133695 0.833209 Mg\n0.666520 0.133695 0.833209 Mg\n0.467175 0.333480 0.833209 Mg\n0.866305 0.333480 0.833209 Mg\n0.866305 0.532825 0.833209 Mg\n0.666520 0.532825 0.833209 Mg\n0.266412 0.532824 0.833825 Mg\n0.467176 0.733588 0.833825 Mg\n0.266412 0.733588 0.833825 Mg\n0.066569 0.533285 0.834148 Mg\n0.466716 0.533285 0.834148 Mg\n0.466716 0.933431 0.834148 Mg\n0.066088 0.330949 0.834618 Mg\n0.264861 0.330950 0.834618 Mg\n0.066088 0.735138 0.834618 Mg\n0.669051 0.735139 0.834618 Mg\n0.264861 0.933912 0.834618 Mg\n0.669051 0.933912 0.834618 Mg\n0.062796 0.125592 0.843997 Mg\n0.874408 0.937204 0.843997 Mg\n0.062796 0.937204 0.843997 Mg\n0.000000 0.000000 -0.000000 Re\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Re"
],
"chemical_system": "Mg-Re",
"density": 1.8343048872964698,
"density_atomic": 0.04351674824224755,
"volume": 3446.9487279928435,
"volume_molar": 13.83867362165057,
"formula_full": "Mg149 Re1",
"formula_reduced": "Mg149Re",
"formula_anonymous": "AB149",
"energy": -253.03486945,
"energy_per_atom": -1.6868991296666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -253.03486945,
"band_gap": 0.1088,
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"is_magnetic": false,
"total_magnetization": 0.0004839,
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"updated_at": "2021-11-28T01:35:22.642000Z",
"spacegroup": 187
},
{
"id": "mp-1185557",
"created_at": "2022-09-04T14:42:54.248581Z",
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"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Bi"
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"chemical_system": "Bi-Mg",
"density": 1.8362984437972254,
"density_atomic": 0.043305037515170265,
"volume": 3463.800255280999,
"volume_molar": 13.906328467884073,
"formula_full": "Mg149 Bi1",
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"formula_anonymous": "AB149",
"energy": -246.4498248,
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"band_gap": 0.2863000000000002,
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"total_magnetization": 0.0345469,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:00.734000Z",
"spacegroup": 187
},
{
"id": "mp-1185638",
"created_at": "2022-09-04T14:41:05.821130Z",
"structure_string": "Mg149 Te1\n1.0\n13.773927 -7.952384 0.000000\n0.000000 15.904769 -0.000000\n-0.000000 -0.000000 15.573247\nMg Te\n149 1\ndirect\n0.797284 0.001482 -0.000000 Mg\n0.204198 0.001482 -0.000000 Mg\n0.400461 0.200231 -0.000000 Mg\n0.799769 0.200231 -0.000000 Mg\n0.600312 0.200625 -0.000000 Mg\n0.204198 0.202716 -0.000000 Mg\n0.998518 0.202715 -0.000000 Mg\n0.199644 0.399288 -0.000000 Mg\n0.799375 0.399687 -0.000000 Mg\n0.600312 0.399688 -0.000000 Mg\n0.000336 0.401362 -0.000000 Mg\n0.401026 0.401362 -0.000000 Mg\n0.598638 0.598973 -0.000000 Mg\n0.000336 0.598974 -0.000000 Mg\n0.799769 0.599539 -0.000000 Mg\n0.399704 0.600296 -0.000000 Mg\n0.200592 0.600296 -0.000000 Mg\n0.797284 0.795802 -0.000000 Mg\n0.998518 0.795803 -0.000000 Mg\n0.399704 0.799408 -0.000000 Mg\n0.199644 0.800356 -0.000000 Mg\n0.600713 0.800356 -0.000000 Mg\n0.598638 0.999664 -0.000000 Mg\n0.401026 0.999665 -0.000000 Mg\n0.666666 0.333333 0.166238 Mg\n0.666678 0.133374 0.166205 Mg\n0.466697 0.133374 0.166205 Mg\n0.466697 0.333322 0.166205 Mg\n0.866626 0.333322 0.166205 Mg\n0.666678 0.533303 0.166205 Mg\n0.866626 0.533304 0.166205 Mg\n0.266593 0.533186 0.166341 Mg\n0.466813 0.733407 0.166341 Mg\n0.266593 0.733407 0.166341 Mg\n0.266672 0.332963 0.166285 Mg\n0.066291 0.332964 0.166285 Mg\n0.066291 0.733327 0.166285 Mg\n0.667036 0.733327 0.166285 Mg\n0.667036 0.933708 0.166285 Mg\n0.266672 0.933709 0.166285 Mg\n0.466534 0.533467 0.166552 Mg\n0.066932 0.533467 0.166552 Mg\n0.466534 0.933068 0.166552 Mg\n0.266872 0.133436 0.167252 Mg\n0.866564 0.133437 0.167252 Mg\n0.866564 0.733128 0.167252 Mg\n0.067185 0.134369 0.169660 Mg\n0.067185 0.932816 0.169660 Mg\n0.865631 0.932816 0.169660 Mg\n-0.000000 0.000000 0.332676 Mg\n0.199813 0.399624 0.332679 Mg\n0.199813 0.800188 0.332679 Mg\n0.600376 0.800188 0.332679 Mg\n0.800011 0.199989 0.332895 Mg\n0.399977 0.199989 0.332895 Mg\n0.800011 0.600023 0.332895 Mg\n0.600222 0.200446 0.332907 Mg\n0.600222 0.399777 0.332907 Mg\n0.799554 0.399777 0.332907 Mg\n0.200322 0.600162 0.333005 Mg\n0.399838 0.600162 0.333005 Mg\n0.399838 0.799678 0.333005 Mg\n0.399995 -0.000014 0.333303 Mg\n0.599991 -0.000014 0.333303 Mg\n0.399995 0.400009 0.333303 Mg\n0.000014 0.400009 0.333303 Mg\n0.599991 0.600005 0.333303 Mg\n0.000014 0.600005 0.333303 Mg\n0.799854 0.000105 0.334386 Mg\n0.200252 0.000106 0.334386 Mg\n0.200252 0.200146 0.334386 Mg\n0.999894 0.200146 0.334386 Mg\n0.999894 0.799748 0.334386 Mg\n0.799854 0.799748 0.334386 Mg\n0.066495 0.132990 0.500000 Mg\n0.666532 0.133207 0.500000 Mg\n0.466677 0.133208 0.500000 Mg\n0.266895 0.133447 0.500000 Mg\n0.866552 0.133447 0.500000 Mg\n0.666666 0.333333 0.500000 Mg\n0.866792 0.333468 0.500000 Mg\n0.466677 0.333468 0.500000 Mg\n0.066845 0.333441 0.500000 Mg\n0.266597 0.333441 0.500000 Mg\n0.866792 0.533323 0.500000 Mg\n0.666532 0.533323 0.500000 Mg\n0.466621 0.533379 0.500000 Mg\n0.066756 0.533379 0.500000 Mg\n0.266643 0.533286 0.500000 Mg\n0.866552 0.733104 0.500000 Mg\n0.466714 0.733357 0.500000 Mg\n0.266643 0.733357 0.500000 Mg\n0.666560 0.733403 0.500000 Mg\n0.066845 0.733403 0.500000 Mg\n0.466621 0.933243 0.500000 Mg\n0.666560 0.933156 0.500000 Mg\n0.266597 0.933156 0.500000 Mg\n0.867011 0.933506 0.500000 Mg\n0.066495 0.933506 0.500000 Mg\n0.799854 0.000105 0.665614 Mg\n0.200252 0.000106 0.665614 Mg\n0.200252 0.200146 0.665614 Mg\n0.999894 0.200146 0.665614 Mg\n0.999894 0.799748 0.665614 Mg\n0.799854 0.799748 0.665614 Mg\n0.399995 -0.000014 0.666696 Mg\n0.599991 -0.000014 0.666696 Mg\n0.399995 0.400009 0.666696 Mg\n0.000014 0.400009 0.666696 Mg\n0.599991 0.600005 0.666696 Mg\n0.000014 0.600005 0.666696 Mg\n0.200322 0.600162 0.666994 Mg\n0.399838 0.600162 0.666994 Mg\n0.399838 0.799678 0.666994 Mg\n0.600222 0.200446 0.667093 Mg\n0.600222 0.399777 0.667093 Mg\n0.799554 0.399777 0.667093 Mg\n0.800011 0.199989 0.667105 Mg\n0.399977 0.199989 0.667105 Mg\n0.800011 0.600023 0.667105 Mg\n0.199813 0.399624 0.667321 Mg\n0.199813 0.800188 0.667321 Mg\n0.600376 0.800188 0.667321 Mg\n-0.000000 0.000000 0.667324 Mg\n0.067185 0.134369 0.830340 Mg\n0.067185 0.932816 0.830340 Mg\n0.865631 0.932816 0.830340 Mg\n0.266872 0.133436 0.832748 Mg\n0.866564 0.133437 0.832748 Mg\n0.866564 0.733128 0.832748 Mg\n0.466534 0.533467 0.833448 Mg\n0.066932 0.533467 0.833448 Mg\n0.466534 0.933068 0.833448 Mg\n0.266672 0.332963 0.833714 Mg\n0.066291 0.332964 0.833714 Mg\n0.066291 0.733327 0.833714 Mg\n0.667036 0.733327 0.833714 Mg\n0.667036 0.933708 0.833714 Mg\n0.266672 0.933709 0.833714 Mg\n0.266593 0.533186 0.833659 Mg\n0.466813 0.733407 0.833659 Mg\n0.266593 0.733407 0.833659 Mg\n0.666678 0.133374 0.833796 Mg\n0.466697 0.133374 0.833796 Mg\n0.466697 0.333322 0.833796 Mg\n0.866626 0.333322 0.833796 Mg\n0.666678 0.533303 0.833796 Mg\n0.866626 0.533304 0.833796 Mg\n0.666666 0.333333 0.833762 Mg\n-0.000000 0.000000 -0.000000 Te\n",
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"nelements": 2,
"elements": [
"Mg",
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],
"chemical_system": "Mg-Te",
"density": 1.824758671746656,
"density_atomic": 0.04396701124454312,
"volume": 3411.6487737978086,
"volume_molar": 13.696952759661203,
"formula_full": "Mg149 Te1",
"formula_reduced": "Mg149Te",
"formula_anonymous": "AB149",
"energy": -246.20480254,
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"band_gap": 0.1577000000000001,
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"total_magnetization": 0.0002741,
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"updated_at": "2021-11-28T01:35:09.950000Z",
"spacegroup": 187
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{
"id": "mp-1185586",
"created_at": "2022-09-04T14:41:11.923449Z",
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"elements": [
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"updated_at": "2021-11-28T01:35:22.952000Z",
"spacegroup": 187
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{
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"elements": [
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"formula_full": "Ho20 B40 O90",
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},
{
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"created_at": "2022-09-04T14:41:07.614787Z",
"structure_string": "Lu1 Mg149\n1.0\n13.864598 -8.004733 0.000000\n-0.000000 16.009465 -0.000000\n0.000000 0.000000 15.644167\nLu Mg\n1 149\ndirect\n0.000000 0.000000 0.000000 Lu\n0.599948 0.199896 0.000000 Mg\n0.400950 0.200475 0.000000 Mg\n0.799525 0.200475 0.000000 Mg\n0.201261 0.203626 0.000000 Mg\n0.002364 0.203626 0.000000 Mg\n0.000129 0.399973 0.000000 Mg\n0.399845 0.399973 0.000000 Mg\n0.800104 0.400052 0.000000 Mg\n0.599948 0.400052 0.000000 Mg\n0.201283 0.402566 0.000000 Mg\n0.799525 0.599050 0.000000 Mg\n0.200343 0.600172 0.000000 Mg\n0.399828 0.600172 0.000000 Mg\n0.000129 0.600156 0.000000 Mg\n0.600027 0.600156 0.000000 Mg\n0.201283 0.798717 0.000000 Mg\n0.597434 0.798717 0.000000 Mg\n0.002364 0.798738 0.000000 Mg\n0.796374 0.798738 0.000000 Mg\n0.399828 0.799657 0.000000 Mg\n0.201261 0.997635 0.000000 Mg\n0.796374 0.997636 0.000000 Mg\n0.600027 0.999871 0.000000 Mg\n0.399845 0.999872 0.000000 Mg\n0.867846 0.132154 0.165014 Mg\n0.264309 0.132154 0.165014 Mg\n0.867846 0.735692 0.165014 Mg\n0.666667 0.333333 0.166191 Mg\n0.667216 0.132950 0.166510 Mg\n0.465734 0.132950 0.166510 Mg\n0.465734 0.332784 0.166510 Mg\n0.867050 0.332784 0.166510 Mg\n0.667216 0.534266 0.166510 Mg\n0.867050 0.534266 0.166510 Mg\n0.066660 0.533330 0.167132 Mg\n0.466670 0.533331 0.167132 Mg\n0.466670 0.933339 0.167132 Mg\n0.267054 0.534109 0.167295 Mg\n0.465891 0.732946 0.167295 Mg\n0.267054 0.732946 0.167295 Mg\n0.067771 0.335213 0.167486 Mg\n0.267442 0.335213 0.167486 Mg\n0.067771 0.732558 0.167486 Mg\n0.664787 0.732558 0.167486 Mg\n0.664787 0.932229 0.167486 Mg\n0.267442 0.932229 0.167486 Mg\n0.067536 0.135073 0.168676 Mg\n0.864927 0.932464 0.168676 Mg\n0.067536 0.932464 0.168676 Mg\n0.600011 0.200023 0.332857 Mg\n0.600011 0.399989 0.332857 Mg\n0.799977 0.399989 0.332857 Mg\n0.800108 0.199892 0.332922 Mg\n0.399785 0.199892 0.332922 Mg\n0.800108 0.600215 0.332922 Mg\n0.000011 0.200362 0.333330 Mg\n0.200351 0.200362 0.333330 Mg\n0.000011 0.799649 0.333330 Mg\n0.799638 0.799649 0.333330 Mg\n0.200351 0.999989 0.333330 Mg\n0.799638 0.999989 0.333330 Mg\n0.599837 0.000179 0.333649 Mg\n0.400341 0.000179 0.333649 Mg\n0.999821 0.400162 0.333649 Mg\n0.400341 0.400163 0.333649 Mg\n0.999821 0.599659 0.333649 Mg\n0.599837 0.599659 0.333649 Mg\n0.199881 0.599940 0.333708 Mg\n0.400060 0.599941 0.333708 Mg\n0.400060 0.800119 0.333708 Mg\n0.200210 0.400420 0.334035 Mg\n0.200210 0.799790 0.334035 Mg\n0.599580 0.799790 0.334035 Mg\n0.000000 0.000000 0.334573 Mg\n0.866528 0.133472 0.500000 Mg\n0.266943 0.133472 0.500000 Mg\n0.066774 0.133548 0.500000 Mg\n0.467005 0.134032 0.500000 Mg\n0.667027 0.134032 0.500000 Mg\n0.467005 0.332973 0.500000 Mg\n0.865968 0.332973 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.266771 0.333493 0.500000 Mg\n0.066722 0.333493 0.500000 Mg\n0.667027 0.532995 0.500000 Mg\n0.865968 0.532995 0.500000 Mg\n0.066193 0.533096 0.500000 Mg\n0.466904 0.533096 0.500000 Mg\n0.266729 0.533457 0.500000 Mg\n0.866528 0.733057 0.500000 Mg\n0.666507 0.733228 0.500000 Mg\n0.066722 0.733229 0.500000 Mg\n0.466543 0.733271 0.500000 Mg\n0.266729 0.733271 0.500000 Mg\n0.866451 0.933226 0.500000 Mg\n0.066774 0.933226 0.500000 Mg\n0.266771 0.933278 0.500000 Mg\n0.666507 0.933278 0.500000 Mg\n0.466904 0.933808 0.500000 Mg\n0.000000 0.000000 0.665426 Mg\n0.200210 0.400420 0.665965 Mg\n0.200210 0.799790 0.665965 Mg\n0.599580 0.799790 0.665965 Mg\n0.199881 0.599940 0.666293 Mg\n0.400060 0.599941 0.666293 Mg\n0.400060 0.800119 0.666293 Mg\n0.599837 0.000179 0.666352 Mg\n0.400341 0.000179 0.666352 Mg\n0.999821 0.400162 0.666352 Mg\n0.400341 0.400163 0.666352 Mg\n0.999821 0.599659 0.666352 Mg\n0.599837 0.599659 0.666352 Mg\n0.000011 0.200362 0.666671 Mg\n0.200351 0.200362 0.666671 Mg\n0.000011 0.799649 0.666671 Mg\n0.799638 0.799649 0.666671 Mg\n0.200351 0.999989 0.666671 Mg\n0.799638 0.999989 0.666671 Mg\n0.800108 0.199892 0.667078 Mg\n0.399785 0.199892 0.667078 Mg\n0.800108 0.600215 0.667078 Mg\n0.600011 0.200023 0.667142 Mg\n0.600011 0.399989 0.667142 Mg\n0.799977 0.399989 0.667142 Mg\n0.067536 0.135073 0.831324 Mg\n0.864927 0.932464 0.831324 Mg\n0.067536 0.932464 0.831324 Mg\n0.067771 0.335213 0.832514 Mg\n0.267442 0.335213 0.832514 Mg\n0.067771 0.732558 0.832514 Mg\n0.664787 0.732558 0.832514 Mg\n0.664787 0.932229 0.832514 Mg\n0.267442 0.932229 0.832514 Mg\n0.267054 0.534109 0.832705 Mg\n0.465891 0.732946 0.832705 Mg\n0.267054 0.732946 0.832705 Mg\n0.066660 0.533330 0.832868 Mg\n0.466670 0.533331 0.832868 Mg\n0.466670 0.933339 0.832868 Mg\n0.667216 0.132950 0.833490 Mg\n0.465734 0.132950 0.833490 Mg\n0.465734 0.332784 0.833490 Mg\n0.867050 0.332784 0.833490 Mg\n0.667216 0.534266 0.833490 Mg\n0.867050 0.534266 0.833490 Mg\n0.666667 0.333333 0.833809 Mg\n0.867846 0.132154 0.834985 Mg\n0.264309 0.132154 0.834985 Mg\n0.867846 0.735692 0.834985 Mg\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Lu",
"Mg"
],
"chemical_system": "Lu-Mg",
"density": 1.8154566815378013,
"density_atomic": 0.04319711223524207,
"volume": 3472.4543433165773,
"volume_molar": 13.941072558750527,
"formula_full": "Lu1 Mg149",
"formula_reduced": "LuMg149",
"formula_anonymous": "AB149",
"energy": -246.86640624,
"energy_per_atom": -1.6457760416,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -246.86640624,
"band_gap": 0.3246000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001022,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:16.763000Z",
"spacegroup": 187
},
{
"id": "mp-1185592",
"created_at": "2022-09-04T14:44:08.198473Z",
"structure_string": "Mg149 Fe1\n1.0\n13.803202 -7.969287 -0.000000\n0.000000 15.938573 -0.000000\n0.000000 0.000000 15.675762\nMg Fe\n149 1\ndirect\n0.397382 0.000204 -0.000000 Mg\n0.602823 0.000204 0.000000 Mg\n0.811073 0.001601 0.000000 Mg\n0.190528 0.001601 0.000000 Mg\n0.998399 0.188926 0.000000 Mg\n0.190528 0.188927 0.000000 Mg\n0.801175 0.198825 0.000000 Mg\n0.397650 0.198825 0.000000 Mg\n0.599710 0.199421 0.000000 Mg\n0.999797 0.397178 0.000000 Mg\n0.397382 0.397178 0.000000 Mg\n0.198605 0.397212 -0.000000 Mg\n0.599710 0.400290 0.000000 Mg\n0.800579 0.400290 0.000000 Mg\n0.199680 0.599840 0.000000 Mg\n0.400160 0.599840 0.000000 Mg\n0.801175 0.602350 0.000000 Mg\n0.999797 0.602619 0.000000 Mg\n0.602823 0.602619 0.000000 Mg\n0.400160 0.800320 0.000000 Mg\n0.198605 0.801394 0.000000 Mg\n0.602788 0.801394 0.000000 Mg\n0.811073 0.809472 0.000000 Mg\n0.998399 0.809472 -0.000000 Mg\n0.063336 0.126671 0.157094 Mg\n0.873329 0.936664 0.157094 Mg\n0.063336 0.936664 0.157094 Mg\n0.264899 0.331290 0.165590 Mg\n0.066391 0.331291 0.165590 Mg\n0.066391 0.735101 0.165590 Mg\n0.668710 0.735102 0.165590 Mg\n0.264899 0.933609 0.165590 Mg\n0.668710 0.933609 0.165590 Mg\n0.066567 0.533283 0.166315 Mg\n0.466716 0.533284 0.166315 Mg\n0.466716 0.933433 0.166315 Mg\n0.666538 0.133526 0.166639 Mg\n0.466988 0.133526 0.166639 Mg\n0.866474 0.333461 0.166639 Mg\n0.466988 0.333462 0.166639 Mg\n0.666538 0.533012 0.166639 Mg\n0.866474 0.533013 0.166639 Mg\n0.666667 0.333334 0.166552 Mg\n0.266531 0.533063 0.166550 Mg\n0.466936 0.733468 0.166550 Mg\n0.266531 0.733469 0.166550 Mg\n0.865875 0.134125 0.166923 Mg\n0.268250 0.134125 0.166923 Mg\n0.865875 0.731750 0.166923 Mg\n0.800832 0.999569 0.331161 Mg\n0.198736 0.999569 0.331161 Mg\n0.198736 0.199167 0.331161 Mg\n0.000431 0.199168 0.331161 Mg\n0.800832 0.801264 0.331161 Mg\n0.000431 0.801264 0.331161 Mg\n0.000000 0.000000 0.331869 Mg\n0.600491 -0.000043 0.332954 Mg\n0.399467 -0.000043 0.332954 Mg\n0.399467 0.399509 0.332954 Mg\n0.000043 0.399509 0.332954 Mg\n0.000043 0.600533 0.332954 Mg\n0.600491 0.600533 0.332954 Mg\n0.599814 0.199627 0.333275 Mg\n0.800373 0.400186 0.333275 Mg\n0.599814 0.400187 0.333275 Mg\n0.200081 0.400161 0.333309 Mg\n0.599839 0.799919 0.333309 Mg\n0.200081 0.799920 0.333309 Mg\n0.399753 0.199876 0.333403 Mg\n0.800125 0.199876 0.333403 Mg\n0.800125 0.600247 0.333403 Mg\n0.199936 0.599967 0.333513 Mg\n0.400032 0.599968 0.333513 Mg\n0.400032 0.800064 0.333513 Mg\n0.866780 0.133219 0.500000 Mg\n0.266441 0.133220 0.500000 Mg\n0.066699 0.133397 0.500000 Mg\n0.467045 0.133674 0.500000 Mg\n0.666629 0.133674 0.500000 Mg\n0.266629 0.332953 0.500000 Mg\n0.066324 0.332953 0.500000 Mg\n0.866327 0.333371 0.500000 Mg\n0.467045 0.333372 0.500000 Mg\n0.666667 0.333334 0.500000 Mg\n0.666629 0.532956 0.500000 Mg\n0.866327 0.532956 0.500000 Mg\n0.066016 0.533008 0.500000 Mg\n0.466991 0.533009 0.500000 Mg\n0.266529 0.533058 0.500000 Mg\n0.667047 0.733371 0.500000 Mg\n0.066324 0.733371 0.500000 Mg\n0.466942 0.733471 0.500000 Mg\n0.266529 0.733471 0.500000 Mg\n0.866780 0.733560 0.500000 Mg\n0.866603 0.933300 0.500000 Mg\n0.066699 0.933301 0.500000 Mg\n0.466991 0.933984 0.500000 Mg\n0.667047 0.933676 0.500000 Mg\n0.266629 0.933676 0.500000 Mg\n0.199936 0.599967 0.666487 Mg\n0.400032 0.599968 0.666487 Mg\n0.400032 0.800064 0.666487 Mg\n0.399753 0.199876 0.666597 Mg\n0.800125 0.199876 0.666597 Mg\n0.800125 0.600247 0.666597 Mg\n0.200081 0.400161 0.666692 Mg\n0.599839 0.799919 0.666692 Mg\n0.200081 0.799920 0.666692 Mg\n0.599814 0.199627 0.666726 Mg\n0.800373 0.400186 0.666726 Mg\n0.599814 0.400187 0.666726 Mg\n0.600491 -0.000043 0.667046 Mg\n0.399467 -0.000043 0.667046 Mg\n0.399467 0.399509 0.667046 Mg\n0.000043 0.399509 0.667046 Mg\n0.000043 0.600533 0.667046 Mg\n0.600491 0.600533 0.667046 Mg\n0.000000 0.000000 0.668131 Mg\n0.800832 0.999569 0.668839 Mg\n0.198736 0.999569 0.668839 Mg\n0.198736 0.199167 0.668839 Mg\n0.000431 0.199168 0.668839 Mg\n0.800832 0.801264 0.668839 Mg\n0.000431 0.801264 0.668839 Mg\n0.865875 0.134125 0.833077 Mg\n0.268250 0.134125 0.833077 Mg\n0.865875 0.731750 0.833077 Mg\n0.266531 0.533063 0.833449 Mg\n0.466936 0.733468 0.833449 Mg\n0.266531 0.733469 0.833449 Mg\n0.666667 0.333334 0.833448 Mg\n0.666538 0.133526 0.833361 Mg\n0.466988 0.133526 0.833361 Mg\n0.866474 0.333461 0.833361 Mg\n0.466988 0.333462 0.833361 Mg\n0.666538 0.533012 0.833361 Mg\n0.866474 0.533013 0.833361 Mg\n0.066567 0.533283 0.833685 Mg\n0.466716 0.533284 0.833685 Mg\n0.466716 0.933433 0.833685 Mg\n0.264899 0.331290 0.834410 Mg\n0.066391 0.331291 0.834410 Mg\n0.066391 0.735101 0.834410 Mg\n0.668710 0.735102 0.834410 Mg\n0.264899 0.933609 0.834410 Mg\n0.668710 0.933609 0.834410 Mg\n0.063336 0.126671 0.842907 Mg\n0.873329 0.936664 0.842907 Mg\n0.063336 0.936664 0.842907 Mg\n0.000000 0.000000 0.000000 Fe\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Fe"
],
"chemical_system": "Fe-Mg",
"density": 1.7705942013882257,
"density_atomic": 0.04349439742290317,
"volume": 3448.7200395380896,
"volume_molar": 13.845785013287427,
"formula_full": "Mg149 Fe1",
"formula_reduced": "Mg149Fe",
"formula_anonymous": "AB149",
"energy": -249.07205679,
"energy_per_atom": -1.6604803786,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy_per_atom": null,
"energy_uncorrected": -249.07205679,
"band_gap": 0.0552999999999999,
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"is_magnetic": false,
"total_magnetization": 0.0760802,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:31.062000Z",
"spacegroup": 187
}
]
}