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{
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"results": [
{
"id": "mp-777623",
"created_at": "2022-09-04T14:39:46.757407Z",
"structure_string": "Na8 Mn4 C8 S2 O32\n1.0\n0.000000 7.107822 7.148521\n6.806065 0.000000 7.148521\n6.806065 7.107822 0.000000\nNa Mn C S O\n8 4 8 2 32\ndirect\n0.545914 0.545914 0.954086 Na\n0.959833 0.540167 0.540167 Na\n0.709833 0.290167 0.290167 Na\n0.295914 0.295914 0.704086 Na\n0.954086 0.954086 0.545914 Na\n0.540167 0.959833 0.959833 Na\n0.290167 0.709833 0.709833 Na\n0.704086 0.704086 0.295914 Na\n0.125000 0.125000 0.125000 Mn\n0.125000 0.625000 0.125000 Mn\n0.625000 0.125000 0.125000 Mn\n0.125000 0.125000 0.625000 Mn\n0.919898 0.268926 0.913008 C\n0.268926 0.919898 0.898168 C\n0.336992 0.351832 0.330102 C\n0.898168 0.913008 0.268926 C\n0.351832 0.336992 0.981074 C\n0.913008 0.898168 0.919898 C\n0.981074 0.330102 0.351832 C\n0.330102 0.981074 0.336992 C\n0.500000 0.500000 0.500000 S\n0.750000 0.750000 0.750000 S\n0.947500 0.273630 0.765679 O\n0.280690 0.776454 0.919570 O\n0.776454 0.280690 0.023286 O\n0.310417 0.487557 0.210867 O\n0.762443 0.939583 0.258841 O\n0.273630 0.947500 0.013190 O\n0.484321 0.236810 0.302500 O\n0.013190 0.765679 0.273630 O\n0.226714 0.330430 0.473546 O\n0.919570 0.023286 0.280690 O\n0.565904 0.556401 0.315389 O\n0.693599 0.684096 0.687694 O\n0.258841 0.039133 0.762443 O\n0.210867 0.991159 0.310417 O\n0.562306 0.315389 0.556401 O\n0.315389 0.562306 0.565904 O\n0.934611 0.687694 0.684096 O\n0.687694 0.934611 0.693599 O\n0.039133 0.258841 0.939583 O\n0.991159 0.210867 0.487557 O\n0.556401 0.565904 0.562306 O\n0.684096 0.693599 0.934611 O\n0.330430 0.226714 0.969310 O\n0.023286 0.919570 0.776454 O\n0.236810 0.484321 0.976370 O\n0.765679 0.013190 0.947500 O\n0.976370 0.302500 0.236810 O\n0.487557 0.310417 0.991159 O\n0.939583 0.762443 0.039133 O\n0.473546 0.969310 0.226714 O\n0.969310 0.473546 0.330430 O\n0.302500 0.976370 0.484321 O\n",
"nsites": 54,
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"elements": [
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"Mn",
"C",
"S",
"O"
],
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"density_atomic": 0.07807552821450066,
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"volume_molar": 7.71322448623733,
"formula_full": "Na8 Mn4 C8 S2 O32",
"formula_reduced": "Na4Mn2C4SO16",
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"energy": -394.68057382,
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"updated_at": "2021-11-28T01:34:26.292000Z",
"spacegroup": 70
},
{
"id": "mp-1219895",
"created_at": "2022-09-04T14:39:40.127351Z",
"structure_string": "Rb15 Bi3 I30 O6\n1.0\n8.404943 -11.522702 0.000000\n8.404943 11.522702 0.000000\n-7.392031 0.000000 12.197279\nRb Bi I O\n15 3 30 6\ndirect\n0.019822 0.237642 0.237642 Rb\n0.237642 0.237642 0.019822 Rb\n0.237642 0.019822 0.237642 Rb\n0.984293 0.763575 0.763575 Rb\n0.763575 0.763575 0.984293 Rb\n0.763575 0.984293 0.763575 Rb\n0.165145 0.835776 0.500057 Rb\n0.835776 0.500057 0.165145 Rb\n0.500057 0.165145 0.835776 Rb\n0.500057 0.835776 0.165145 Rb\n0.835776 0.165145 0.500057 Rb\n0.165145 0.500057 0.835776 Rb\n0.368102 0.583676 0.583676 Rb\n0.583676 0.583676 0.368102 Rb\n0.583676 0.368102 0.583676 Rb\n0.497275 0.497275 0.996130 Bi\n0.497275 0.996130 0.497275 Bi\n0.996130 0.497275 0.497275 Bi\n0.701140 0.701140 0.198377 I\n0.701140 0.198377 0.701140 I\n0.198377 0.701140 0.701140 I\n0.296088 0.296088 0.801392 I\n0.296088 0.801392 0.296088 I\n0.801392 0.296088 0.296088 I\n0.500385 0.000247 0.000247 I\n0.000247 0.000247 0.500385 I\n0.000247 0.500385 0.000247 I\n0.337700 0.337700 0.337700 I\n0.671941 0.671941 0.671941 I\n0.999748 0.999748 0.999748 I\n0.716618 0.016123 0.016123 I\n0.016123 0.016123 0.716618 I\n0.016123 0.716618 0.016123 I\n0.283441 0.983432 0.983432 I\n0.983432 0.983432 0.283441 I\n0.983432 0.283441 0.983432 I\n0.540555 0.352101 0.111431 I\n0.352101 0.111431 0.540555 I\n0.111431 0.540555 0.352101 I\n0.111431 0.352101 0.540555 I\n0.352101 0.540555 0.111431 I\n0.540555 0.111431 0.352101 I\n0.460181 0.651420 0.889751 I\n0.651420 0.889751 0.460181 I\n0.889751 0.460181 0.651420 I\n0.889751 0.651420 0.460181 I\n0.651420 0.460181 0.889751 I\n0.460181 0.889751 0.651420 I\n0.737335 0.263425 0.000359 O\n0.263425 0.000359 0.737335 O\n0.000359 0.737335 0.263425 O\n0.000359 0.263425 0.737335 O\n0.263425 0.737335 0.000359 O\n0.737335 0.000359 0.263425 O\n",
"nsites": 54,
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"elements": [
"Rb",
"Bi",
"I",
"O"
],
"chemical_system": "Bi-I-O-Rb",
"density": 4.085067853165444,
"density_atomic": 0.022856603965084044,
"volume": 2362.5557008596243,
"volume_molar": 26.347487007253903,
"formula_full": "Rb15 Bi3 I30 O6",
"formula_reduced": "Rb5Bi(I5O)2",
"formula_anonymous": "AB2C5D10",
"energy": -151.92312189999998,
"energy_per_atom": -2.813391146296296,
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"updated_at": "2021-11-28T01:34:27.708000Z",
"spacegroup": 160
},
{
"id": "mp-1201215",
"created_at": "2022-09-04T14:39:35.324504Z",
"structure_string": "H14 Au2 N8 O30\n1.0\n4.415226 6.225752 0.000000\n-4.415226 6.225752 0.000000\n0.000000 5.725175 11.046618\nH Au N O\n14 2 8 30\ndirect\n0.972984 0.123942 0.112579 H\n0.876058 0.027016 0.387421 H\n0.027016 0.876058 0.887421 H\n0.123942 0.972984 0.612579 H\n0.035241 0.238415 0.969019 H\n0.761585 0.964759 0.530981 H\n0.964759 0.761585 0.030981 H\n0.238415 0.035241 0.469019 H\n0.000000 0.000000 0.000000 H\n0.000000 0.000000 0.500000 H\n0.699739 0.168889 0.256298 H\n0.831111 0.300261 0.243702 H\n0.300261 0.831111 0.743702 H\n0.168889 0.699739 0.756298 H\n0.000000 0.500000 0.500000 Au\n0.500000 0.000000 0.000000 Au\n0.415699 0.475970 0.401731 N\n0.524030 0.584301 0.098269 N\n0.584301 0.524030 0.598269 N\n0.475970 0.415699 0.901731 N\n0.978892 0.585194 0.257425 N\n0.414806 0.021108 0.242575 N\n0.021108 0.414806 0.742575 N\n0.585194 0.978892 0.757425 N\n0.559329 0.546860 0.341746 O\n0.453140 0.440671 0.158254 O\n0.440671 0.453140 0.658254 O\n0.546860 0.559329 0.841746 O\n0.414720 0.303297 0.454285 O\n0.696703 0.585280 0.045715 O\n0.585280 0.696703 0.545715 O\n0.303297 0.414720 0.954285 O\n0.245090 0.609501 0.406799 O\n0.390499 0.754910 0.093201 O\n0.754910 0.390499 0.593201 O\n0.609501 0.245090 0.906799 O\n0.979904 0.538160 0.171583 O\n0.461840 0.020096 0.328417 O\n0.020096 0.461840 0.828417 O\n0.538160 0.979904 0.671583 O\n0.953105 0.750743 0.261035 O\n0.249257 0.046895 0.238965 O\n0.046895 0.249257 0.738965 O\n0.750743 0.953105 0.761035 O\n0.009448 0.431806 0.353243 O\n0.568194 0.990552 0.146757 O\n0.990552 0.568194 0.646757 O\n0.431806 0.009448 0.853243 O\n0.047401 0.109343 0.029148 O\n0.890657 0.952599 0.470852 O\n0.952599 0.890657 0.970852 O\n0.109343 0.047401 0.529148 O\n0.832597 0.167403 0.250000 O\n0.167403 0.832597 0.750000 O\n",
"nsites": 54,
"nelements": 4,
"elements": [
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"Au",
"N",
"O"
],
"chemical_system": "Au-H-N-O",
"density": 2.7345112117026593,
"density_atomic": 0.0889179973646037,
"volume": 607.3011268863352,
"volume_molar": 6.772690499659503,
"formula_full": "H14 Au2 N8 O30",
"formula_reduced": "H7AuN4O15",
"formula_anonymous": "AB4C7D15",
"energy": -319.72298396,
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"updated_at": "2021-11-28T01:34:31.519000Z",
"spacegroup": 15
},
{
"id": "mp-626317",
"created_at": "2022-09-04T14:39:59.187419Z",
"structure_string": "Ca2 H32 O20\n1.0\n6.060477 0.000000 0.000000\n0.156806 6.366505 0.000000\n0.049572 0.436151 11.316787\nCa H O\n2 32 20\ndirect\n0.994399 0.003734 0.514025 Ca\n0.002520 0.002592 0.998671 Ca\n0.738423 0.621198 0.388378 H\n0.985708 0.674191 0.335970 H\n0.083910 0.372788 0.317397 H\n0.300041 0.378400 0.398170 H\n0.409400 0.961068 0.387872 H\n0.378313 0.717279 0.402723 H\n0.686887 0.095824 0.298810 H\n0.622345 0.279625 0.395041 H\n0.291423 0.637651 0.889291 H\n0.074630 0.650098 0.803339 H\n0.956495 0.421736 0.914472 H\n0.710043 0.377645 0.897828 H\n0.731349 0.855893 0.801491 H\n0.621105 0.724979 0.907917 H\n0.369214 0.299821 0.891989 H\n0.426211 0.067061 0.859508 H\n0.161854 0.258488 0.716379 H\n0.279024 0.375966 0.607305 H\n0.973504 0.545369 0.625329 H\n0.728685 0.616594 0.602403 H\n0.627027 0.265424 0.614973 H\n0.546197 0.033031 0.631038 H\n0.280479 0.836720 0.718873 H\n0.382782 0.729654 0.605080 H\n0.701650 0.412190 0.103667 H\n0.841269 0.280020 0.202832 H\n0.017429 0.575972 0.124735 H\n0.267361 0.625775 0.103642 H\n0.262619 0.121799 0.206445 H\n0.368909 0.261698 0.098180 H\n0.741408 0.832665 0.216488 H\n0.556076 0.967121 0.139229 H\n0.509552 0.498813 0.434901 O\n0.485666 0.504535 0.936008 O\n0.499916 0.502467 0.567106 O\n0.476413 0.470184 0.067091 O\n0.839705 0.731826 0.353234 O\n0.170704 0.286682 0.373567 O\n0.294094 0.855884 0.387026 O\n0.696125 0.136942 0.381512 O\n0.168839 0.735886 0.850957 O\n0.862828 0.315593 0.882339 O\n0.689925 0.865013 0.884888 O\n0.299207 0.164562 0.865817 O\n0.134063 0.309984 0.634160 O\n0.878129 0.675641 0.622443 O\n0.682152 0.117879 0.633129 O\n0.321312 0.868344 0.634897 O\n0.864155 0.364327 0.130524 O\n0.118653 0.697191 0.117298 O\n0.303954 0.114584 0.123011 O\n0.716963 0.947014 0.154967 O\n",
"nsites": 54,
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"elements": [
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"H",
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],
"chemical_system": "Ca-H-O",
"density": 1.644378616587361,
"density_atomic": 0.12366953450469692,
"volume": 436.64755605552233,
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"formula_full": "Ca2 H32 O20",
"formula_reduced": "Ca(H8O5)2",
"formula_anonymous": "AB10C16",
"energy": -284.32327826,
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"updated_at": "2021-11-28T01:34:45.172000Z",
"spacegroup": 1
},
{
"id": "mp-675520",
"created_at": "2022-09-04T14:39:44.935428Z",
"structure_string": "Ta9 Mn11 O34\n1.0\n3.053122 0.026185 1.660771\n1.013423 2.880140 1.660771\n-0.461901 -0.330117 70.139715\nTa Mn O\n9 11 34\ndirect\n0.932324 0.932324 0.003357 Ta\n0.951512 0.951512 0.154269 Ta\n0.033367 0.033367 0.343851 Ta\n0.062441 0.062441 0.250782 Ta\n0.048155 0.048155 0.289143 Ta\n0.003375 0.003375 0.448843 Ta\n0.018256 0.018256 0.396990 Ta\n0.990231 0.990231 0.501976 Ta\n0.968400 0.968400 0.605722 Ta\n0.964415 0.964415 0.051487 Mn\n0.996206 0.996206 0.098861 Mn\n0.021456 0.021456 0.195591 Mn\n0.959927 0.959927 0.656291 Mn\n0.939653 0.939653 0.558220 Mn\n0.972693 0.972693 0.703950 Mn\n0.991765 0.991765 0.751249 Mn\n0.061405 0.061405 0.893315 Mn\n0.009875 0.009875 0.798417 Mn\n0.030166 0.030166 0.845772 Mn\n0.149138 0.149138 0.940452 Mn\n0.697721 0.697721 0.040429 O\n0.734574 0.734574 0.087377 O\n0.749106 0.749106 0.134955 O\n0.734044 0.734044 0.188002 O\n0.781324 0.781324 0.231612 O\n0.256098 0.256098 0.309646 O\n0.744893 0.744893 0.284042 O\n0.255705 0.255705 0.360619 O\n0.735366 0.735366 0.338022 O\n0.264843 0.264843 0.410103 O\n0.755820 0.755820 0.385610 O\n0.287766 0.287766 0.456953 O\n0.770694 0.770694 0.433886 O\n0.305165 0.305165 0.505046 O\n0.774442 0.774442 0.484064 O\n0.204087 0.204087 0.569238 O\n0.789687 0.789687 0.532773 O\n0.238716 0.238716 0.615178 O\n0.694801 0.694801 0.596007 O\n0.200170 0.200170 0.669076 O\n0.740673 0.740673 0.641013 O\n0.226053 0.226053 0.715788 O\n0.711460 0.711460 0.693235 O\n0.244265 0.244265 0.763168 O\n0.739892 0.739892 0.739191 O\n0.261823 0.261823 0.810317 O\n0.758149 0.758149 0.786534 O\n0.291269 0.291269 0.857014 O\n0.776113 0.776113 0.833826 O\n0.310369 0.310369 0.908239 O\n0.803249 0.803249 0.881657 O\n0.091337 0.091337 0.972987 O\n0.784223 0.784223 0.938732 O\n0.579343 0.579343 0.006118 O\n",
"nsites": 54,
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"elements": [
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"Mn",
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],
"chemical_system": "Mn-O-Ta",
"density": 7.458633464566532,
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"volume": 618.2141919939315,
"volume_molar": 6.8943942296613345,
"formula_full": "Ta9 Mn11 O34",
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"formula_anonymous": "A9B11C34",
"energy": -492.0433918700001,
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"updated_at": "2021-11-28T01:34:29.920000Z",
"spacegroup": 8
},
{
"id": "mp-558703",
"created_at": "2022-09-04T14:39:48.525316Z",
"structure_string": "Al6 Pb10 F38\n1.0\n7.329817 0.000000 0.000000\n-3.503146 -10.252799 0.000000\n-3.599109 0.028525 -10.231487\nAl Pb F\n6 10 38\ndirect\n0.246280 0.000836 0.997609 Al\n0.673551 0.516894 0.829923 Al\n0.834698 0.167841 0.517585 Al\n0.326449 0.483106 0.170077 Al\n0.753720 0.999164 0.002391 Al\n0.165302 0.832159 0.482415 Al\n0.761007 0.539666 0.477833 Pb\n0.720927 0.279501 0.160427 Pb\n0.076655 0.325722 0.841785 Pb\n0.249290 0.157373 0.324372 Pb\n0.750710 0.842627 0.675628 Pb\n0.439520 0.155215 0.724078 Pb\n0.279073 0.720499 0.839573 Pb\n0.923345 0.674278 0.158215 Pb\n0.560480 0.844785 0.275922 Pb\n0.238993 0.460334 0.522167 Pb\n0.407271 0.286998 0.540299 F\n0.067595 0.165101 0.649410 F\n0.759775 0.385692 0.800806 F\n0.904557 0.340803 0.562398 F\n0.274705 0.519860 0.995770 F\n0.699018 0.834417 0.067925 F\n0.793780 0.163481 0.936477 F\n0.634193 0.933075 0.838021 F\n0.240225 0.614308 0.199194 F\n0.725295 0.480140 0.004230 F\n0.206220 0.836519 0.063523 F\n0.766184 0.995683 0.479084 F\n0.095443 0.659197 0.437602 F\n0.592729 0.713002 0.459701 F\n0.365807 0.066925 0.161979 F\n0.126907 0.537435 0.706901 F\n0.617675 0.558655 0.653643 F\n0.076750 0.362704 0.140206 F\n0.382325 0.441345 0.346357 F\n0.981239 0.223112 0.400520 F\n0.233816 0.004317 0.520916 F\n0.617004 0.191148 0.385172 F\n0.873093 0.462565 0.293099 F\n0.000000 0.000000 0.000000 F\n0.422699 0.351485 0.155281 F\n0.923250 0.637296 0.859794 F\n0.859529 0.064670 0.168183 F\n0.932405 0.834899 0.350590 F\n0.413790 0.397330 0.783466 F\n0.300844 0.876217 0.363354 F\n0.699156 0.123783 0.636646 F\n0.586210 0.602670 0.216534 F\n0.382996 0.808852 0.614828 F\n0.500000 0.000000 0.000000 F\n0.577301 0.648515 0.844719 F\n0.140471 0.935330 0.831817 F\n0.300982 0.165583 0.932075 F\n0.018761 0.776888 0.599480 F\n",
"nsites": 54,
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"elements": [
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"Pb",
"F"
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"created_at": "2022-09-04T14:42:03.075269Z",
"structure_string": "Gd2 Ta14 O38\n1.0\n3.134841 -5.429703 0.000000\n3.134841 5.429703 0.000000\n0.000000 0.000000 20.134189\nGd Ta O\n2 14 38\ndirect\n0.666667 0.333333 0.500000 Gd\n0.666667 0.333333 0.000000 Gd\n0.693645 0.026748 0.655557 Ta\n0.693645 0.026748 0.844443 Ta\n0.973252 0.306355 0.155557 Ta\n0.973252 0.306355 0.344443 Ta\n0.693645 0.666897 0.344443 Ta\n0.693645 0.666897 0.155557 Ta\n0.000000 0.000000 0.000000 Ta\n0.000000 0.000000 0.500000 Ta\n0.973252 0.666897 0.655557 Ta\n0.973252 0.666897 0.844443 Ta\n0.333103 0.306355 0.655557 Ta\n0.333103 0.306355 0.844443 Ta\n0.333103 0.026748 0.344443 Ta\n0.333103 0.026748 0.155557 Ta\n0.333296 0.420257 0.153274 O\n0.333296 0.420257 0.346726 O\n0.375470 0.292925 0.750000 O\n0.579743 0.666704 0.846726 O\n0.579743 0.666704 0.653274 O\n0.375470 0.082545 0.250000 O\n0.333296 0.913039 0.653274 O\n0.333296 0.913039 0.846726 O\n0.707075 0.624530 0.250000 O\n0.666667 0.333333 0.631275 O\n0.666667 0.333333 0.368725 O\n0.666667 0.333333 0.131275 O\n0.666667 0.333333 0.868725 O\n0.917455 0.624530 0.750000 O\n0.579743 0.913039 0.153274 O\n0.579743 0.913039 0.346726 O\n0.707075 0.082545 0.750000 O\n0.762027 0.047859 0.556067 O\n0.762027 0.047859 0.943933 O\n0.086961 0.666704 0.153274 O\n0.086961 0.666704 0.346726 O\n0.917455 0.292925 0.250000 O\n0.952141 0.237973 0.056067 O\n0.952141 0.237973 0.443933 O\n0.086961 0.420257 0.653274 O\n0.086961 0.420257 0.846726 O\n0.762027 0.714168 0.056067 O\n0.762027 0.714168 0.443933 O\n0.000000 0.000000 0.833316 O\n0.000000 0.000000 0.166684 O\n0.000000 0.000000 0.333316 O\n0.000000 0.000000 0.666684 O\n0.952141 0.714168 0.943933 O\n0.952141 0.714168 0.556067 O\n0.285832 0.237973 0.943933 O\n0.285832 0.237973 0.556067 O\n0.285832 0.047859 0.443933 O\n0.285832 0.047859 0.056067 O\n",
"nsites": 54,
"nelements": 3,
"elements": [
"Gd",
"Ta",
"O"
],
"chemical_system": "Gd-O-Ta",
"density": 8.372118618196032,
"density_atomic": 0.07878400060208385,
"volume": 685.4183538195659,
"volume_molar": 7.643862604053536,
"formula_full": "Gd2 Ta14 O38",
"formula_reduced": "GdTa7O19",
"formula_anonymous": "AB7C19",
"energy": -566.78223971,
"energy_per_atom": -10.495967402037037,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -540.67623971,
"band_gap": 2.4964,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 14.0675025,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:40.984000Z",
"spacegroup": 188
}
]
}