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{
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{
"id": "mp-1387328",
"created_at": "2022-09-04T14:46:13.673015Z",
"structure_string": "Ca1 Bi1 F6\n1.0\n5.462994 -2.805522 0.000000\n5.462994 2.805522 0.000000\n4.022217 0.000000 4.640801\nCa Bi F\n1 1 6\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Bi\n0.617912 0.896583 0.242296 F\n0.896583 0.242296 0.617912 F\n0.757704 0.382088 0.103417 F\n0.103417 0.757704 0.382088 F\n0.382088 0.103417 0.757704 F\n0.242296 0.617912 0.896583 F\n",
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"density": 4.237861724179402,
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"volume": 142.25493576747934,
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"formula_full": "Ca1 Bi1 F6",
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{
"id": "mp-1189736",
"created_at": "2022-09-04T14:46:13.674406Z",
"structure_string": "Er4 Ni4 O12\n1.0\n5.559041 0.000000 0.000000\n0.000000 5.181402 0.000000\n0.000000 5.187244 7.425960\nEr Ni O\n4 4 12\ndirect\n0.575899 0.728180 0.751166 Er\n0.924101 0.728180 0.251166 Er\n0.424101 0.271820 0.248834 Er\n0.075899 0.271820 0.748834 Er\n0.500000 0.500000 0.500000 Ni\n0.000000 0.500000 0.000000 Ni\n0.500000 0.000000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.964505 0.863012 0.744987 O\n0.535495 0.863012 0.244987 O\n0.035495 0.136988 0.255013 O\n0.464505 0.136988 0.755013 O\n0.811305 0.646018 0.551685 O\n0.688695 0.646018 0.051685 O\n0.188695 0.353982 0.448315 O\n0.311305 0.353982 0.948315 O\n0.701646 0.243382 0.443463 O\n0.798354 0.243382 0.943463 O\n0.298354 0.756618 0.556537 O\n0.201646 0.756618 0.056537 O\n",
"nsites": 20,
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"elements": [
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"density": 8.507100699687618,
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"volume": 213.8945756855631,
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"formula_full": "Er4 Ni4 O12",
"formula_reduced": "ErNiO3",
"formula_anonymous": "ABC3",
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"updated_at": "2021-11-28T01:37:23.547000Z",
"spacegroup": 14
},
{
"id": "mp-1223954",
"created_at": "2022-09-04T14:46:13.676030Z",
"structure_string": "Ho2 Fe2 Ni2\n1.0\n-2.374141 2.544500 3.706788\n2.374141 -2.544500 3.706788\n2.374141 2.544500 -3.706788\nHo Fe Ni\n2 2 2\ndirect\n0.129648 0.879648 0.250000 Ho\n0.870352 0.120352 0.750000 Ho\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n",
"nsites": 6,
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"elements": [
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"density": 10.362047908655777,
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"volume": 89.57085154278123,
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"formula_full": "Ho2 Fe2 Ni2",
"formula_reduced": "HoFeNi",
"formula_anonymous": "ABC",
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"updated_at": "2021-11-28T01:37:22.376000Z",
"spacegroup": 74
},
{
"id": "mp-1235061",
"created_at": "2022-09-04T14:46:13.678160Z",
"structure_string": "Li1 Si6 O12\n1.0\n4.755465 -0.020342 1.660230\n1.877070 7.097192 2.147961\n-0.044521 -0.031575 7.652511\nLi Si O\n1 6 12\ndirect\n0.000000 0.000000 0.000000 Li\n0.411342 0.339801 0.340819 Si\n0.069626 0.182811 0.175729 Si\n0.588658 0.660199 0.659181 Si\n0.930374 0.817189 0.824271 Si\n0.991617 0.255521 0.741563 Si\n0.008383 0.744479 0.258437 Si\n0.714774 0.432395 0.716105 O\n0.910499 0.049958 0.771348 O\n0.285226 0.567605 0.283895 O\n0.089501 0.950042 0.228652 O\n0.275910 0.267112 0.565168 O\n0.067736 0.237008 0.946389 O\n0.235561 0.704433 0.699239 O\n0.657075 0.772576 0.790150 O\n0.764439 0.295567 0.300761 O\n0.342925 0.227424 0.209850 O\n0.932264 0.762992 0.053611 O\n0.724090 0.732888 0.434832 O\n",
"nsites": 19,
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"elements": [
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"O"
],
"chemical_system": "Li-O-Si",
"density": 2.352935425662155,
"density_atomic": 0.07326896258480696,
"volume": 259.318534475058,
"volume_molar": 8.219224822556379,
"formula_full": "Li1 Si6 O12",
"formula_reduced": "Li(SiO2)6",
"formula_anonymous": "AB6C12",
"energy": -149.31446754,
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"total_magnetization": 6.8e-06,
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"updated_at": "2021-11-28T01:37:30.978000Z",
"spacegroup": 2
},
{
"id": "mp-1100665",
"created_at": "2022-09-04T14:46:13.699663Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n1.448252 7.697350 0.000000\n-1.448252 7.697350 0.000000\n0.000000 0.454492 12.943889\nLi Mn Co O\n9 2 5 16\ndirect\n0.436671 0.436671 0.199186 Li\n0.308480 0.308480 0.547649 Li\n0.194317 0.194317 0.940634 Li\n0.057842 0.057842 0.316755 Li\n0.937750 0.937750 0.683438 Li\n0.806730 0.806730 0.068693 Li\n0.690255 0.690255 0.430463 Li\n0.561299 0.561299 0.808778 Li\n0.875382 0.875382 0.371436 Li\n0.003024 0.003024 0.001916 Mn\n0.494775 0.494775 0.494465 Mn\n0.750786 0.750786 0.748548 Co\n0.630357 0.630357 0.137215 Co\n0.373431 0.373431 0.876441 Co\n0.258800 0.258800 0.258864 Co\n0.126484 0.126484 0.621436 Co\n0.420044 0.420044 0.026499 O\n0.275495 0.275495 0.395412 O\n0.166886 0.166886 0.772340 O\n0.034147 0.034147 0.143911 O\n0.914929 0.914929 0.528616 O\n0.786560 0.786560 0.907230 O\n0.655216 0.655216 0.274604 O\n0.534544 0.534544 0.647694 O\n0.470762 0.470762 0.356789 O\n0.334594 0.334594 0.726507 O\n0.213923 0.213923 0.099477 O\n0.080457 0.080457 0.474965 O\n0.968485 0.968485 0.855346 O\n0.838789 0.838789 0.217810 O\n0.713221 0.713221 0.591633 O\n0.585565 0.585565 0.975250 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.1601417400303635,
"density_atomic": 0.11088424181235956,
"volume": 288.58924836363144,
"volume_molar": 5.431015860838714,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.06045464,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:31.089000Z",
"spacegroup": 8
},
{
"id": "mp-800299",
"created_at": "2022-09-04T14:46:13.707027Z",
"structure_string": "Li3 Co5 O1 F11\n1.0\n5.234166 0.000000 0.000000\n-2.569496 -4.951493 0.000000\n0.005851 2.808271 -8.625932\nLi Co O F\n3 5 1 11\ndirect\n0.790179 0.694316 0.941654 Li\n0.278054 0.709969 0.422996 Li\n0.211907 0.277187 0.072881 Li\n0.478825 0.300244 0.826243 Co\n0.968584 0.298803 0.335000 Co\n0.022583 0.731068 0.668815 Co\n0.518313 0.693330 0.172038 Co\n0.743854 0.287347 0.573458 Co\n0.971594 0.194212 0.524315 O\n0.028473 0.202527 0.779017 F\n0.519945 0.198917 0.271408 F\n0.570500 0.481680 0.628950 F\n0.924556 0.496943 0.876545 F\n0.465243 0.185233 0.026733 F\n0.523267 0.811692 0.967477 F\n0.041697 0.810391 0.470671 F\n0.069283 0.504028 0.133521 F\n0.445997 0.507542 0.374773 F\n0.469147 0.797216 0.721649 F\n0.957999 0.817356 0.211855 F\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"O",
"F"
],
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"density": 4.0145017292059295,
"density_atomic": 0.0894623504050106,
"volume": 223.55773025699355,
"volume_molar": 6.7314805979686305,
"formula_full": "Li3 Co5 O1 F11",
"formula_reduced": "Li3Co5OF11",
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"energy": -92.30531129,
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"updated_at": "2021-11-28T01:37:20.645000Z",
"spacegroup": 1
},
{
"id": "mp-1185610",
"created_at": "2022-09-04T14:46:14.817984Z",
"structure_string": "La2 Pu6\n1.0\n6.866828 0.021518 0.000000\n-3.416258 6.027499 0.000000\n0.000000 0.000000 5.366244\nLa Pu\n2 6\ndirect\n0.328025 0.655802 0.750001 La\n0.668812 0.326761 0.250000 La\n0.170201 0.340111 0.250000 Pu\n0.680437 0.846823 0.250000 Pu\n0.159996 0.873052 0.250000 Pu\n0.834172 0.651825 0.750001 Pu\n0.312814 0.155492 0.750001 Pu\n0.845541 0.150133 0.750001 Pu\n",
"nsites": 8,
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"elements": [
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"volume": 222.50223820077673,
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"formula_full": "La2 Pu6",
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"energy": -91.9611266,
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{
"id": "mp-760121",
"created_at": "2022-09-04T14:46:13.719210Z",
"structure_string": "Bi12 Rh12 O41\n1.0\n-3.656966 5.180996 10.977630\n3.656966 -5.180996 10.977630\n3.656966 5.180996 -10.977630\nBi Rh O\n12 12 41\ndirect\n0.429297 0.421788 0.007509 Bi\n0.416992 0.415595 0.502822 Bi\n0.416992 0.914170 0.001397 Bi\n0.911866 0.916857 0.995009 Bi\n0.751441 0.748205 0.003236 Bi\n0.585722 0.578212 0.007509 Bi\n0.740384 0.257221 0.997605 Bi\n0.087227 0.085830 0.502822 Bi\n0.740384 0.742779 0.483163 Bi\n0.087227 0.584405 0.001397 Bi\n0.078152 0.083143 0.995009 Bi\n0.255031 0.251795 0.003236 Bi\n0.415214 0.916074 0.499140 Rh\n0.583589 0.081559 0.999116 Rh\n0.583589 0.584473 0.502030 Rh\n0.583065 0.083926 0.499140 Rh\n0.750164 0.249619 0.500545 Rh\n0.918180 0.417002 0.501178 Rh\n0.917556 0.918441 0.502030 Rh\n0.917556 0.415527 0.999116 Rh\n0.084177 0.582998 0.501178 Rh\n0.250926 0.750381 0.500545 Rh\n0.248090 0.250257 0.498347 Rh\n0.248090 0.749743 0.997833 Rh\n0.307162 0.719188 0.164472 O\n0.307162 0.142690 0.587975 O\n0.249322 0.833506 0.415816 O\n0.389716 0.972308 0.833741 O\n0.289364 0.165568 0.123796 O\n0.526486 0.109090 0.831576 O\n0.389716 0.555975 0.417408 O\n0.526486 0.694910 0.417397 O\n0.500554 0.334303 0.166252 O\n0.331302 0.500000 0.831302 O\n0.666937 0.833154 0.833783 O\n0.546660 0.657961 0.888699 O\n0.777774 0.613801 0.582737 O\n0.445285 0.857310 0.164472 O\n0.639228 0.472028 0.583765 O\n0.445285 0.280812 0.587975 O\n0.777774 0.195037 0.163972 O\n0.639228 0.055463 0.167200 O\n0.582310 0.166494 0.415816 O\n0.916552 0.333010 0.583541 O\n0.584789 0.000000 0.584789 O\n0.055206 0.638718 0.833285 O\n0.861433 0.027692 0.417408 O\n0.861433 0.444025 0.833741 O\n0.055206 0.221922 0.416488 O\n0.722487 0.305090 0.831576 O\n0.722487 0.890910 0.417397 O\n0.958228 0.834432 0.123796 O\n0.831949 0.665697 0.166252 O\n0.000629 0.166846 0.833783 O\n0.849541 0.000000 0.849541 O\n0.230738 0.342039 0.888699 O\n0.968935 0.804963 0.582737 O\n0.111737 0.527972 0.167200 O\n0.968935 0.386199 0.163972 O\n0.111737 0.944537 0.583765 O\n0.919373 0.500000 0.419373 O\n0.250531 0.666990 0.583541 O\n0.194567 0.361282 0.416488 O\n0.194567 0.778078 0.833285 O\n0.165243 0.000000 0.165243 O\n",
"nsites": 65,
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"elements": [
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],
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"density": 8.779330931036133,
"density_atomic": 0.07812869979434622,
"volume": 831.9606005359853,
"volume_molar": 7.707975143387439,
"formula_full": "Bi12 Rh12 O41",
"formula_reduced": "Bi12Rh12O41",
"formula_anonymous": "A12B12C41",
"energy": -432.1602212300001,
"energy_per_atom": -6.648618788153848,
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"updated_at": "2021-11-28T01:37:25.399000Z",
"spacegroup": 44
},
{
"id": "mp-1077157",
"created_at": "2022-09-04T14:46:13.720967Z",
"structure_string": "Ir2 C4\n1.0\n-2.281422 2.281422 2.626063\n2.281422 -2.281422 2.626063\n2.281422 2.281422 -2.626063\nIr C\n2 4\ndirect\n0.750000 0.750000 0.000000 Ir\n0.250000 0.250000 0.000000 Ir\n0.112803 0.612803 0.725607 C\n0.887197 0.387197 0.274393 C\n0.612803 0.887197 0.500000 C\n0.387197 0.112803 0.500000 C\n",
"nsites": 6,
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"elements": [
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"density": 13.13516491934383,
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"volume": 54.673437768608544,
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"formula_full": "Ir2 C4",
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"energy": -46.09223331,
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{
"id": "mp-1217347",
"created_at": "2022-09-04T14:46:13.723041Z",
"structure_string": "Th2 Si2 Rh2\n1.0\n4.059759 0.000000 0.000000\n0.000000 3.988572 0.000000\n2.029880 1.994286 7.729204\nTh Si Rh\n2 2 2\ndirect\n0.747432 0.247432 0.505135 Th\n0.002568 0.002568 0.994865 Th\n0.335262 0.835262 0.329476 Si\n0.414738 0.414738 0.170524 Si\n0.182791 0.682791 0.634418 Rh\n0.567209 0.567209 0.865582 Rh\n",
"nsites": 6,
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],
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"density": 9.633143390984612,
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"volume": 125.15622616086902,
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"formula_full": "Th2 Si2 Rh2",
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"formula_anonymous": "ABC",
"energy": -45.48431953,
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{
"id": "mp-1196188",
"created_at": "2022-09-04T14:46:13.733190Z",
"structure_string": "Pr5 Zr3 Ni16 As12\n1.0\n6.414571 -11.110362 0.000000\n6.414571 11.110362 0.000000\n0.000000 0.000000 4.011989\nPr Zr Ni As\n5 3 16 12\ndirect\n0.812601 0.000000 0.500000 Pr\n0.000000 0.812601 0.500000 Pr\n0.187399 0.187399 0.500000 Pr\n0.333333 0.666667 0.000000 Pr\n0.666667 0.333333 0.000000 Pr\n0.430983 0.000000 0.000000 Zr\n0.000000 0.430983 0.000000 Zr\n0.569017 0.569017 0.000000 Zr\n0.275794 0.000000 0.500000 Ni\n0.000000 0.275794 0.500000 Ni\n0.724206 0.724206 0.500000 Ni\n0.620489 0.806734 0.000000 Ni\n0.193266 0.813756 0.000000 Ni\n0.186244 0.379511 0.000000 Ni\n0.379511 0.186244 0.000000 Ni\n0.806734 0.620489 0.000000 Ni\n0.813756 0.193266 0.000000 Ni\n0.514892 0.881412 0.500000 Ni\n0.118588 0.633480 0.500000 Ni\n0.366520 0.485108 0.500000 Ni\n0.485108 0.366520 0.500000 Ni\n0.881412 0.514892 0.500000 Ni\n0.633480 0.118588 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.180830 0.000000 0.000000 As\n0.000000 0.180830 0.000000 As\n0.819170 0.819170 0.000000 As\n0.525875 0.697015 0.500000 As\n0.302985 0.828860 0.500000 As\n0.171140 0.474125 0.500000 As\n0.474125 0.171140 0.500000 As\n0.697015 0.525875 0.500000 As\n0.828860 0.302985 0.500000 As\n0.636847 0.000000 0.000000 As\n0.000000 0.636847 0.000000 As\n0.363153 0.363153 0.000000 As\n",
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"elements": [
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],
"chemical_system": "As-Ni-Pr-Zr",
"density": 8.178097867320774,
"density_atomic": 0.0629530745763166,
"volume": 571.8545161183193,
"volume_molar": 9.566078861961689,
"formula_full": "Pr5 Zr3 Ni16 As12",
"formula_reduced": "Pr5Zr3(Ni4As3)4",
"formula_anonymous": "A3B5C12D16",
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"energy_per_atom": -6.319564173611111,
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -227.50431025,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0340507,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:21.156000Z",
"spacegroup": 189
},
{
"id": "mp-1096903",
"created_at": "2022-09-04T14:46:13.742152Z",
"structure_string": "Cr4 N8\n1.0\n2.580879 4.843841 0.000000\n-2.580879 4.843841 0.000000\n0.000000 4.052214 8.546293\nCr N\n4 8\ndirect\n0.683280 0.942645 0.312599 Cr\n0.057355 0.316720 0.187401 Cr\n0.316720 0.057355 0.687401 Cr\n0.942645 0.683280 0.812599 Cr\n0.000000 0.500000 0.000000 N\n0.500000 0.000000 0.500000 N\n0.572306 0.821944 0.803982 N\n0.178056 0.427694 0.696018 N\n0.427694 0.178056 0.196018 N\n0.821944 0.572306 0.303982 N\n0.972765 0.027235 0.250000 N\n0.027235 0.972765 0.750000 N\n",
"nsites": 12,
"nelements": 2,
"elements": [
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],
"chemical_system": "Cr-N",
"density": 2.4870547659021915,
"density_atomic": 0.0561585582334637,
"volume": 213.6806993889215,
"volume_molar": 10.723460411794425,
"formula_full": "Cr4 N8",
"formula_reduced": "CrN2",
"formula_anonymous": "AB2",
"energy": -106.19974469,
"energy_per_atom": -8.849978724166666,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -103.31174469,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.7e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:24.318000Z",
"spacegroup": 15
}
]
}