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{
"id": "mp-42175",
"created_at": "2022-09-04T14:39:36.739465Z",
"structure_string": "Ca4 Al2 H20 Cl2 O16\n1.0\n2.844371 5.078808 0.000000\n-2.844371 5.078808 0.000000\n0.000000 3.003216 15.878843\nCa Al H Cl O\n4 2 20 2 16\ndirect\n0.157503 0.654044 0.538260 Ca\n0.345956 0.842497 0.961740 Ca\n0.654044 0.157503 0.038260 Ca\n0.842497 0.345956 0.461740 Ca\n0.000000 0.500000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.097368 0.667074 0.120317 H\n0.182775 0.114444 0.119000 H\n0.612124 0.611196 0.117690 H\n0.216454 0.000747 0.777448 H\n0.493554 0.721298 0.776557 H\n0.278702 0.506446 0.723443 H\n0.999253 0.783546 0.722552 H\n0.114444 0.182775 0.619000 H\n0.611196 0.612124 0.617690 H\n0.667074 0.097368 0.620317 H\n0.332926 0.902632 0.379683 H\n0.388804 0.387876 0.382310 H\n0.885556 0.817225 0.381000 H\n0.000747 0.216454 0.277448 H\n0.721298 0.493554 0.276557 H\n0.506446 0.278702 0.223443 H\n0.783546 0.999253 0.222552 H\n0.387876 0.388804 0.882310 H\n0.817225 0.885556 0.881000 H\n0.902632 0.332926 0.879683 H\n0.251598 0.748402 0.250000 Cl\n0.748402 0.251598 0.750000 Cl\n0.109387 0.612777 0.696071 O\n0.037082 0.729592 0.063963 O\n0.237929 0.168179 0.062739 O\n0.673418 0.537236 0.063253 O\n0.387223 0.890613 0.803929 O\n0.168179 0.237929 0.562739 O\n0.537236 0.673418 0.563253 O\n0.729592 0.037082 0.563963 O\n0.270408 0.962918 0.436037 O\n0.462764 0.326582 0.436747 O\n0.831821 0.762071 0.437261 O\n0.612777 0.109387 0.196071 O\n0.326582 0.462764 0.936747 O\n0.762071 0.831821 0.937261 O\n0.962918 0.270408 0.936037 O\n0.890613 0.387223 0.303929 O\n",
"nsites": 44,
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"elements": [
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"Al",
"H",
"Cl",
"O"
],
"chemical_system": "Al-Ca-Cl-H-O",
"density": 2.0317519158283606,
"density_atomic": 0.0959082107664441,
"volume": 458.7719825901966,
"volume_molar": 6.279066945232803,
"formula_full": "Ca4 Al2 H20 Cl2 O16",
"formula_reduced": "Ca2AlH10ClO8",
"formula_anonymous": "ABC2D8E10",
"energy": -251.39886143,
"energy_per_atom": -5.713610487045455,
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"updated_at": "2021-11-28T01:34:25.481000Z",
"spacegroup": 15
},
{
"id": "mp-1192612",
"created_at": "2022-09-04T14:39:27.542005Z",
"structure_string": "Rb2 Zn4 H2 Se4 O14\n1.0\n4.923260 0.033920 1.023485\n2.288540 7.164229 1.006927\n0.052583 0.031190 12.113888\nRb Zn H Se O\n2 4 2 4 14\ndirect\n0.325161 0.622086 0.708858 Rb\n0.674839 0.377914 0.291141 Rb\n0.654958 0.702638 0.924548 Zn\n0.345042 0.297362 0.075452 Zn\n0.656788 0.990514 0.642838 Zn\n0.343212 0.009486 0.357162 Zn\n0.421252 0.980617 0.155356 H\n0.578748 0.019383 0.844644 H\n0.950815 0.259213 0.906407 Se\n0.049185 0.740787 0.093593 Se\n0.943527 0.743399 0.426182 Se\n0.056473 0.256601 0.573818 Se\n0.243408 0.703363 0.959654 O\n0.756592 0.296637 0.040346 O\n0.849893 0.479846 0.836051 O\n0.150107 0.520154 0.163949 O\n0.709463 0.762791 0.070480 O\n0.290537 0.237209 0.929520 O\n0.751168 0.961791 0.377173 O\n0.248832 0.038209 0.622827 O\n0.713085 0.239041 0.602003 O\n0.286915 0.760959 0.397997 O\n0.851999 0.749934 0.572094 O\n0.148001 0.250066 0.427906 O\n0.668484 0.905475 0.803846 O\n0.331516 0.094525 0.196154 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
"Rb",
"Zn",
"H",
"Se",
"O"
],
"chemical_system": "H-O-Rb-Se-Zn",
"density": 3.7994457380894815,
"density_atomic": 0.061051834429316165,
"volume": 425.8676294174577,
"volume_molar": 9.863980036459413,
"formula_full": "Rb2 Zn4 H2 Se4 O14",
"formula_reduced": "RbZn2HSe2O7",
"formula_anonymous": "ABC2D2E7",
"energy": -138.66159661999998,
"energy_per_atom": -5.333138331538461,
"energy_above_hull": null,
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"energy_uncorrected": -129.04359662,
"band_gap": 4.2094,
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"updated_at": "2021-11-28T01:34:25.481000Z",
"spacegroup": 2
},
{
"id": "mp-560663",
"created_at": "2022-09-04T14:39:06.170028Z",
"structure_string": "Rb1 Co2 S2\n1.0\n-1.880101 1.880101 6.644316\n1.880101 -1.880101 6.644316\n1.880101 1.880101 -6.644316\nRb Co S\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Rb\n0.750000 0.250000 0.500000 Co\n0.250000 0.750000 0.500000 Co\n0.339535 0.339535 0.000000 S\n0.660465 0.660465 0.000000 S\n",
"nsites": 5,
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"elements": [
"Rb",
"Co",
"S"
],
"chemical_system": "Co-Rb-S",
"density": 4.727615088499618,
"density_atomic": 0.05322275765567592,
"volume": 93.94477513449131,
"volume_molar": 11.314973190529091,
"formula_full": "Rb1 Co2 S2",
"formula_reduced": "Rb(CoS)2",
"formula_anonymous": "AB2C2",
"energy": -27.54049741,
"energy_per_atom": -5.508099482,
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"energy_uncorrected": -26.53449741,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 2.0218986,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.484000Z",
"spacegroup": 139
},
{
"id": "mp-605344",
"created_at": "2022-09-04T14:39:08.343900Z",
"structure_string": "Zn8 H32 Se8 O48\n1.0\n9.094160 0.000000 0.000000\n0.000000 10.330761 0.000000\n0.000000 0.000000 10.531417\nZn H Se O\n8 32 8 48\ndirect\n0.835699 0.872048 0.668893 Zn\n0.664301 0.872048 0.168893 Zn\n0.164301 0.627952 0.168893 Zn\n0.335699 0.627952 0.668893 Zn\n0.164301 0.127952 0.331107 Zn\n0.664301 0.372048 0.331107 Zn\n0.835699 0.372048 0.831107 Zn\n0.335699 0.127952 0.831107 Zn\n0.331072 0.824532 0.087503 H\n0.852299 0.438824 0.516561 H\n0.381826 0.461014 0.095225 H\n0.308120 0.870403 0.673918 H\n0.668928 0.175468 0.912497 H\n0.831072 0.675468 0.087503 H\n0.168928 0.824532 0.587503 H\n0.352299 0.061176 0.516561 H\n0.647701 0.938824 0.483439 H\n0.331072 0.324532 0.412497 H\n0.808120 0.129597 0.826082 H\n0.191880 0.870403 0.173918 H\n0.881826 0.538986 0.404775 H\n0.831072 0.175468 0.412497 H\n0.147701 0.561176 0.483439 H\n0.381826 0.961014 0.404775 H\n0.308120 0.370403 0.826082 H\n0.668928 0.675468 0.587503 H\n0.647701 0.438824 0.016561 H\n0.808120 0.629597 0.673918 H\n0.191880 0.370403 0.326082 H\n0.618174 0.038986 0.595225 H\n0.691880 0.129597 0.326082 H\n0.691880 0.629597 0.173918 H\n0.147701 0.061176 0.016561 H\n0.168928 0.324532 0.912497 H\n0.352299 0.561176 0.983439 H\n0.118174 0.461014 0.595225 H\n0.852299 0.938824 0.983439 H\n0.118174 0.961014 0.904775 H\n0.881826 0.038986 0.095225 H\n0.618174 0.538986 0.904775 H\n0.968396 0.345785 0.135225 Se\n0.468396 0.154215 0.135225 Se\n0.031604 0.654215 0.864775 Se\n0.531604 0.345785 0.635225 Se\n0.031604 0.154215 0.635225 Se\n0.468396 0.654215 0.364775 Se\n0.531604 0.845785 0.864775 Se\n0.968396 0.845785 0.364775 Se\n0.855363 0.448753 0.424049 O\n0.355363 0.051247 0.424049 O\n0.503034 0.695133 0.811031 O\n0.911311 0.555759 0.789359 O\n0.088689 0.444241 0.210641 O\n0.996966 0.695133 0.311031 O\n0.144637 0.051247 0.924049 O\n0.773737 0.192005 0.891453 O\n0.499590 0.355641 0.478100 O\n0.411311 0.944241 0.789359 O\n0.273737 0.307995 0.891453 O\n0.855363 0.948753 0.075951 O\n0.794222 0.391249 0.159973 O\n0.588689 0.055759 0.210641 O\n0.411311 0.444241 0.710641 O\n0.726263 0.192005 0.391453 O\n0.003034 0.804867 0.811031 O\n0.294222 0.608751 0.340027 O\n0.773737 0.692005 0.608547 O\n0.355363 0.551247 0.075951 O\n0.205778 0.608751 0.840027 O\n0.205778 0.108751 0.659973 O\n0.500410 0.644359 0.521900 O\n0.294222 0.108751 0.159973 O\n0.499590 0.855641 0.021900 O\n0.911311 0.055759 0.710641 O\n0.496966 0.304867 0.188969 O\n0.705778 0.891249 0.840027 O\n0.644637 0.448753 0.924049 O\n0.226263 0.307995 0.391453 O\n0.726263 0.692005 0.108547 O\n0.503034 0.195133 0.688969 O\n0.000410 0.855641 0.521900 O\n0.003034 0.304867 0.688969 O\n0.644637 0.948753 0.575951 O\n0.500410 0.144359 0.978100 O\n0.705778 0.391249 0.659973 O\n0.273737 0.807995 0.608547 O\n0.088689 0.944241 0.289359 O\n0.226263 0.807995 0.108547 O\n0.794222 0.891249 0.340027 O\n0.496966 0.804867 0.311031 O\n0.144637 0.551247 0.575951 O\n0.999590 0.144359 0.478100 O\n0.996966 0.195133 0.188969 O\n0.000410 0.355641 0.978100 O\n0.588689 0.555759 0.289359 O\n0.999590 0.644359 0.021900 O\n",
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"elements": [
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"H",
"Se",
"O"
],
"chemical_system": "H-O-Se-Zn",
"density": 3.2813573190455134,
"density_atomic": 0.09702631077698556,
"volume": 989.4223456630797,
"volume_molar": 6.206708996533793,
"formula_full": "Zn8 H32 Se8 O48",
"formula_reduced": "ZnH4SeO6",
"formula_anonymous": "ABC4D6",
"energy": -510.44583124,
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"updated_at": "2021-11-28T01:34:25.485000Z",
"spacegroup": 61
},
{
"id": "mp-699457",
"created_at": "2022-09-04T14:39:31.614376Z",
"structure_string": "Na16 Zn8 Ge16 H32 O64\n1.0\n8.838708 0.000000 0.000000\n0.000000 13.144533 0.000000\n0.000000 0.000000 13.263048\nNa Zn Ge H O\n16 8 16 32 64\ndirect\n0.744332 0.874441 0.147228 Na\n0.755668 0.374441 0.352772 Na\n0.755668 0.125559 0.647228 Na\n0.744332 0.625559 0.852772 Na\n0.255668 0.125559 0.852772 Na\n0.244332 0.625559 0.647228 Na\n0.244332 0.874441 0.352772 Na\n0.255668 0.374441 0.147228 Na\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.500000 0.000000 0.500000 Na\n0.000000 0.500000 0.000000 Na\n0.494402 0.750000 0.000000 Na\n0.005598 0.250000 0.500000 Na\n0.505598 0.250000 0.000000 Na\n0.994402 0.750000 0.500000 Na\n0.876206 0.627072 0.251328 Zn\n0.623794 0.127072 0.248672 Zn\n0.623794 0.372928 0.751328 Zn\n0.876206 0.872928 0.748672 Zn\n0.123794 0.372928 0.748672 Zn\n0.376206 0.872928 0.751328 Zn\n0.376206 0.627072 0.248672 Zn\n0.123794 0.127072 0.251328 Zn\n0.874039 0.000664 0.377535 Ge\n0.625961 0.500664 0.122465 Ge\n0.625961 0.999336 0.877535 Ge\n0.874039 0.499336 0.622465 Ge\n0.125961 0.999336 0.622465 Ge\n0.374039 0.499336 0.877535 Ge\n0.374039 0.000664 0.122465 Ge\n0.125961 0.500664 0.377535 Ge\n0.120382 0.752268 0.120692 Ge\n0.379618 0.252268 0.379308 Ge\n0.379618 0.247732 0.620692 Ge\n0.120382 0.747732 0.879308 Ge\n0.879618 0.247732 0.879308 Ge\n0.620382 0.747732 0.620692 Ge\n0.620382 0.752268 0.379308 Ge\n0.879618 0.252268 0.120692 Ge\n0.090533 0.920495 0.169238 H\n0.409467 0.420495 0.330762 H\n0.409467 0.079505 0.669238 H\n0.090533 0.579505 0.830762 H\n0.909467 0.079505 0.830762 H\n0.590533 0.579505 0.669238 H\n0.590533 0.920495 0.330762 H\n0.909467 0.420495 0.169238 H\n0.902838 0.832722 0.329490 H\n0.597162 0.332722 0.170510 H\n0.597162 0.167278 0.829490 H\n0.902838 0.667278 0.670510 H\n0.097162 0.167278 0.670510 H\n0.402838 0.667278 0.829490 H\n0.402838 0.832722 0.170510 H\n0.097162 0.332722 0.329490 H\n0.849509 0.957938 0.545964 H\n0.650491 0.457938 0.954036 H\n0.650491 0.042062 0.045964 H\n0.849509 0.542062 0.454036 H\n0.150491 0.042062 0.454036 H\n0.349509 0.542062 0.045964 H\n0.349509 0.957938 0.954036 H\n0.150491 0.457938 0.545964 H\n0.846182 0.709175 0.044828 H\n0.653818 0.209175 0.455172 H\n0.653818 0.290825 0.544828 H\n0.846182 0.790825 0.955172 H\n0.153818 0.290825 0.955172 H\n0.346182 0.790825 0.544828 H\n0.346182 0.709175 0.455172 H\n0.153818 0.209175 0.044828 H\n0.021305 0.873292 0.131550 O\n0.478695 0.373292 0.368450 O\n0.478695 0.126708 0.631550 O\n0.021305 0.626708 0.868450 O\n0.978695 0.126708 0.868450 O\n0.521305 0.626708 0.631550 O\n0.521305 0.873292 0.368450 O\n0.978695 0.373292 0.131550 O\n0.972179 0.879300 0.367581 O\n0.527821 0.379300 0.132419 O\n0.527821 0.120700 0.867581 O\n0.972179 0.620700 0.632419 O\n0.027821 0.120700 0.632419 O\n0.472179 0.620700 0.867581 O\n0.472179 0.879300 0.132419 O\n0.027821 0.379300 0.367581 O\n0.783706 0.000555 0.500565 O\n0.716294 0.500555 0.999435 O\n0.716294 0.999445 0.000565 O\n0.783706 0.499445 0.499435 O\n0.216294 0.999445 0.499435 O\n0.283706 0.499445 0.000565 O\n0.283706 0.000555 0.999435 O\n0.216294 0.500555 0.500565 O\n0.982953 0.656227 0.122789 O\n0.517047 0.156227 0.377211 O\n0.517047 0.343773 0.622789 O\n0.982953 0.843773 0.877211 O\n0.017047 0.343773 0.877211 O\n0.482953 0.843773 0.622789 O\n0.482953 0.656227 0.377211 O\n0.017047 0.156227 0.122789 O\n0.214812 0.750000 0.000000 O\n0.285188 0.250000 0.500000 O\n0.785188 0.250000 0.000000 O\n0.714812 0.750000 0.500000 O\n0.011286 0.097023 0.377000 O\n0.488714 0.597023 0.123000 O\n0.488714 0.902977 0.877000 O\n0.011286 0.402977 0.623000 O\n0.988714 0.902977 0.623000 O\n0.511286 0.402977 0.877000 O\n0.511286 0.097023 0.123000 O\n0.988714 0.597023 0.377000 O\n0.733201 0.000379 0.284345 O\n0.766799 0.500379 0.215655 O\n0.766799 0.999621 0.784345 O\n0.733201 0.499621 0.715655 O\n0.266799 0.999621 0.715655 O\n0.233201 0.499621 0.784345 O\n0.233201 0.000379 0.215655 O\n0.266799 0.500379 0.284345 O\n0.760594 0.751807 0.285692 O\n0.739406 0.251807 0.214308 O\n0.739406 0.248193 0.785692 O\n0.760594 0.748193 0.714308 O\n0.239406 0.248193 0.714308 O\n0.260594 0.748193 0.785692 O\n0.260594 0.751807 0.214308 O\n0.239406 0.251807 0.285692 O\n0.777209 0.750000 0.000000 O\n0.722791 0.250000 0.500000 O\n0.222791 0.250000 0.000000 O\n0.277209 0.750000 0.500000 O\n",
"nsites": 136,
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],
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"density": 3.350975916699305,
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"volume_molar": 6.823218564454682,
"formula_full": "Na16 Zn8 Ge16 H32 O64",
"formula_reduced": "Na2ZnGe2(HO2)4",
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"energy": -775.02692957,
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"spacegroup": 60
},
{
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"id": "mp-849717",
"created_at": "2022-09-04T14:39:48.200545Z",
"structure_string": "Li6 Mn8 P16 O56\n1.0\n9.687269 -0.006472 0.175243\n0.121753 9.670998 0.008720\n-2.164808 0.002267 10.837939\nLi Mn P O\n6 8 16 56\ndirect\n0.091293 0.103149 0.022044 Li\n0.417127 0.595937 0.976732 Li\n0.391221 0.206546 0.545330 Li\n0.906544 0.894754 0.978680 Li\n0.835826 0.581192 0.461324 Li\n0.889982 0.283451 0.551250 Li\n0.195064 0.920941 0.662972 Mn\n0.274688 0.220131 0.836385 Mn\n0.227504 0.714262 0.167466 Mn\n0.304175 0.429609 0.333034 Mn\n0.695678 0.580394 0.673657 Mn\n0.756366 0.293431 0.830869 Mn\n0.719580 0.774293 0.167416 Mn\n0.806870 0.072777 0.333278 Mn\n0.023518 0.441167 0.752761 P\n0.118438 0.709260 0.883226 P\n0.061985 0.930380 0.242781 P\n0.131510 0.152985 0.427604 P\n0.373637 0.648963 0.574682 P\n0.430460 0.424878 0.758337 P\n0.532407 0.062504 0.757187 P\n0.386703 0.213739 0.116939 P\n0.612642 0.791023 0.885194 P\n0.465715 0.937241 0.247690 P\n0.564156 0.569411 0.242628 P\n0.629059 0.346545 0.423448 P\n0.872982 0.857399 0.567526 P\n0.938487 0.067868 0.757738 P\n0.880930 0.288302 0.116926 P\n0.970039 0.561441 0.242029 P\n0.019004 0.417989 0.619178 O\n0.031730 0.852820 0.558668 O\n0.088944 0.071533 0.722985 O\n0.108332 0.334880 0.841463 O\n0.098616 0.586066 0.784366 O\n0.186231 0.824157 0.812970 O\n0.227548 0.656593 0.996138 O\n0.022199 0.253456 0.091039 O\n0.129974 0.069595 0.302313 O\n0.061155 0.938279 0.107252 O\n0.120750 0.553448 0.205295 O\n0.199531 0.291322 0.407648 O\n0.157532 0.809081 0.297911 O\n0.223828 0.073177 0.533231 O\n0.291144 0.570124 0.466604 O\n0.337343 0.305966 0.694179 O\n0.319042 0.794200 0.599326 O\n0.380627 0.055800 0.793210 O\n0.364060 0.566127 0.699206 O\n0.415066 0.423788 0.890580 O\n0.473363 0.759868 0.913894 O\n0.274394 0.163575 0.003027 O\n0.318206 0.330458 0.186758 O\n0.398639 0.088541 0.214650 O\n0.413084 0.578915 0.272903 O\n0.372855 0.838675 0.155646 O\n0.533942 0.092819 0.626486 O\n0.478462 0.337200 0.444201 O\n0.533653 0.650563 0.571006 O\n0.469071 0.912940 0.379711 O\n0.623650 0.159526 0.851358 O\n0.582686 0.415511 0.730168 O\n0.601484 0.912318 0.785695 O\n0.685164 0.673437 0.819823 O\n0.720251 0.839916 0.999743 O\n0.523324 0.243101 0.082679 O\n0.570504 0.584893 0.108878 O\n0.624535 0.421977 0.293278 O\n0.616419 0.937457 0.207861 O\n0.698065 0.206226 0.408639 O\n0.669735 0.677284 0.310224 O\n0.724548 0.434297 0.521716 O\n0.785224 0.940554 0.463753 O\n0.847710 0.192770 0.701907 O\n0.818059 0.712127 0.585901 O\n0.867171 0.454981 0.784087 O\n0.938883 0.058318 0.892266 O\n0.864763 0.932180 0.695643 O\n0.981019 0.742562 0.916811 O\n0.779229 0.340012 0.000749 O\n0.812942 0.174254 0.186973 O\n0.897510 0.413801 0.214365 O\n0.880069 0.664286 0.151904 O\n0.911586 0.922930 0.275229 O\n0.976499 0.167053 0.440650 O\n0.974776 0.587136 0.374581 O\n",
"nsites": 86,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.0515969929731592,
"density_atomic": 0.08439350581648165,
"volume": 1019.0357559859139,
"volume_molar": 7.1357869325816115,
"formula_full": "Li6 Mn8 P16 O56",
"formula_reduced": "Li3Mn4(P2O7)4",
"formula_anonymous": "A3B4C8D28",
"energy": -658.39449113,
"energy_per_atom": -7.655749896860465,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -606.57849113,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 30.0038591,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.495000Z",
"spacegroup": 1
}
]
}