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{
"id": "mp-1073692",
"created_at": "2022-09-04T14:46:59.046061Z",
"structure_string": "Mg6 Si6\n1.0\n1.978735 5.732901 0.000000\n-1.978735 5.732901 0.000000\n0.000000 0.363239 10.021479\nMg Si\n6 6\ndirect\n0.446069 0.446069 0.165362 Mg\n0.575532 0.575532 0.832750 Mg\n0.899751 0.899751 0.668893 Mg\n0.116566 0.116566 0.339883 Mg\n0.281164 0.281164 0.877807 Mg\n0.735905 0.735905 0.115108 Mg\n0.838511 0.838511 0.346049 Si\n0.172191 0.172191 0.634367 Si\n0.097697 0.097697 0.054885 Si\n0.923214 0.923214 0.941736 Si\n0.564816 0.564816 0.542073 Si\n0.349360 0.349360 0.481177 Si\n",
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"spacegroup": 8
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{
"id": "mp-5259",
"created_at": "2022-09-04T14:46:59.182512Z",
"structure_string": "Rb2 Al2 F8\n1.0\n5.214932 0.000000 0.000000\n0.000000 5.214932 0.000000\n0.000000 0.000000 6.409506\nRb Al F\n2 2 8\ndirect\n0.500000 0.000000 0.500000 Rb\n0.000000 0.500000 0.500000 Rb\n0.500000 0.500000 0.000000 Al\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.278503 F\n0.000000 0.000000 0.721497 F\n0.500000 0.500000 0.721497 F\n0.000000 0.000000 0.278503 F\n0.215170 0.715170 0.000000 F\n0.284830 0.215170 0.000000 F\n0.715170 0.784830 0.000000 F\n0.784830 0.284830 0.000000 F\n",
"nsites": 12,
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"volume": 174.30982146645215,
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"formula_full": "Rb2 Al2 F8",
"formula_reduced": "RbAlF4",
"formula_anonymous": "ABC4",
"energy": -68.40635335,
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"updated_at": "2021-11-28T01:37:44.951000Z",
"spacegroup": 127
},
{
"id": "mp-1043408",
"created_at": "2022-09-04T14:46:59.024728Z",
"structure_string": "Ti4 Zn4 Si16 O40\n1.0\n7.444189 0.000000 0.000000\n0.000000 7.444189 0.000000\n0.000000 0.000000 15.726512\nTi Zn Si O\n4 4 16 40\ndirect\n0.500000 0.000000 0.574865 Ti\n0.000000 0.500000 0.925135 Ti\n0.000000 0.500000 0.425135 Ti\n0.500000 0.000000 0.074865 Ti\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.000000 Zn\n0.169452 0.251615 0.650328 Si\n0.830548 0.748385 0.650328 Si\n0.251615 0.169452 0.849672 Si\n0.751615 0.330548 0.650328 Si\n0.248385 0.669452 0.650328 Si\n0.330548 0.751615 0.849672 Si\n0.669452 0.248385 0.849672 Si\n0.748385 0.830548 0.849672 Si\n0.330548 0.248385 0.349672 Si\n0.669452 0.751615 0.349672 Si\n0.248385 0.330548 0.150328 Si\n0.748385 0.169452 0.349672 Si\n0.251615 0.830548 0.349672 Si\n0.169452 0.748385 0.150328 Si\n0.830548 0.251615 0.150328 Si\n0.751615 0.669452 0.150328 Si\n0.259353 0.104326 0.587374 O\n0.740647 0.895674 0.587374 O\n0.104326 0.259353 0.912626 O\n0.604326 0.240647 0.587374 O\n0.395674 0.759353 0.587374 O\n0.240647 0.604326 0.912626 O\n0.759353 0.395674 0.912626 O\n0.895674 0.740647 0.912626 O\n0.240647 0.395674 0.412626 O\n0.759353 0.604326 0.412626 O\n0.395674 0.240647 0.087374 O\n0.895674 0.259353 0.412626 O\n0.104326 0.740647 0.412626 O\n0.259353 0.895674 0.087374 O\n0.740647 0.104326 0.087374 O\n0.252204 0.046887 0.368884 O\n0.604326 0.759353 0.087374 O\n0.752204 0.546887 0.631116 O\n0.453113 0.247796 0.868884 O\n0.953113 0.252204 0.631116 O\n0.046887 0.747796 0.631116 O\n0.252204 0.953113 0.868884 O\n0.747796 0.046887 0.868884 O\n0.546887 0.752204 0.868884 O\n0.702967 0.702967 0.250000 O\n0.797033 0.202967 0.250000 O\n0.202967 0.797033 0.250000 O\n0.297033 0.297033 0.250000 O\n0.797033 0.797033 0.750000 O\n0.702967 0.297033 0.750000 O\n0.297033 0.702967 0.750000 O\n0.202967 0.202967 0.750000 O\n0.953113 0.747796 0.131116 O\n0.752204 0.453113 0.131116 O\n0.247796 0.546887 0.131116 O\n0.453113 0.752204 0.368884 O\n0.546887 0.247796 0.368884 O\n0.046887 0.252204 0.131116 O\n0.747796 0.953113 0.368884 O\n0.247796 0.453113 0.631116 O\n",
"nsites": 64,
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"elements": [
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"Si",
"O"
],
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"density": 2.93895161911317,
"density_atomic": 0.0734366372135545,
"volume": 871.4996005861126,
"volume_molar": 8.200458229708357,
"formula_full": "Ti4 Zn4 Si16 O40",
"formula_reduced": "TiZn(Si2O5)2",
"formula_anonymous": "ABC4D10",
"energy": -504.63948844,
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"updated_at": "2021-11-28T01:37:46.465000Z",
"spacegroup": 130
},
{
"id": "mp-8491",
"created_at": "2022-09-04T14:46:59.029469Z",
"structure_string": "Li2 In2 P4 O14\n1.0\n8.612938 0.000000 0.000000\n0.000000 4.992702 0.000000\n0.000000 2.345068 6.753637\nLi In P O\n2 2 4 14\ndirect\n0.391209 0.809110 0.668254 Li\n0.891209 0.190890 0.331746 Li\n0.248376 0.214317 0.268135 In\n0.748376 0.785683 0.731865 In\n0.067038 0.600297 0.531096 P\n0.567038 0.399703 0.468904 P\n0.460815 0.789251 0.079254 P\n0.960815 0.210749 0.920746 P\n0.210755 0.793257 0.495947 O\n0.710755 0.206743 0.504053 O\n0.414176 0.232187 0.496205 O\n0.914176 0.767813 0.503795 O\n0.083395 0.411144 0.762465 O\n0.583395 0.588856 0.237535 O\n0.931818 0.946001 0.865603 O\n0.431818 0.053999 0.134397 O\n0.543552 0.857734 0.878991 O\n0.043552 0.142266 0.121009 O\n0.812005 0.377292 0.923546 O\n0.312005 0.622708 0.076454 O\n0.566561 0.601637 0.590665 O\n0.066561 0.398363 0.409335 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"In",
"P",
"O"
],
"chemical_system": "In-Li-O-P",
"density": 3.381498123633857,
"density_atomic": 0.07575267976574954,
"volume": 290.41876892052835,
"volume_molar": 7.949739571751524,
"formula_full": "Li2 In2 P4 O14",
"formula_reduced": "LiInP2O7",
"formula_anonymous": "ABC2D7",
"energy": -157.52646966999998,
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"updated_at": "2021-11-28T01:37:47.217000Z",
"spacegroup": 4
},
{
"id": "mp-1235504",
"created_at": "2022-09-04T14:46:59.050439Z",
"structure_string": "Li1 Er1 Tl1 O2\n1.0\n3.372343 -0.000752 -0.015690\n-1.716966 0.991290 9.429790\n1.686823 -2.920159 -0.015690\nLi Er Tl O\n1 1 1 2\ndirect\n0.097464 0.302556 0.097464 Li\n0.514213 0.545496 0.514213 Er\n0.985240 0.948531 0.985240 Tl\n0.214859 0.643011 0.214859 O\n0.795367 0.393739 0.795367 O\n",
"nsites": 5,
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"elements": [
"Li",
"Er",
"Tl",
"O"
],
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"density": 7.35115444338889,
"density_atomic": 0.05391088264915349,
"volume": 92.74565271986899,
"volume_molar": 11.170547511142559,
"formula_full": "Li1 Er1 Tl1 O2",
"formula_reduced": "LiErTlO2",
"formula_anonymous": "ABCD2",
"energy": -30.79611446,
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"energy_above_hull": null,
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"total_magnetization": 7.1e-06,
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"updated_at": "2021-11-28T01:37:47.372000Z",
"spacegroup": 160
},
{
"id": "mp-1216941",
"created_at": "2022-09-04T14:46:59.055498Z",
"structure_string": "U2 Mn1 Fe1 Se6\n1.0\n3.891322 0.000000 0.000000\n1.945661 5.985266 -0.010593\n0.000000 -0.013663 9.343280\nU Mn Fe Se\n2 1 1 6\ndirect\n0.737223 0.525555 0.255969 U\n0.262777 0.474445 0.744031 U\n0.500000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Fe\n0.144241 0.711518 0.053551 Se\n0.855759 0.288482 0.946449 Se\n0.136558 0.726884 0.449391 Se\n0.863442 0.273116 0.550609 Se\n0.416698 0.166604 0.252653 Se\n0.583302 0.833396 0.747347 Se\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Mn",
"Fe",
"Se"
],
"chemical_system": "Fe-Mn-Se-U",
"density": 8.093236076252506,
"density_atomic": 0.04595376873650363,
"volume": 217.61000838341351,
"volume_molar": 13.104781012696964,
"formula_full": "U2 Mn1 Fe1 Se6",
"formula_reduced": "U2MnFeSe6",
"formula_anonymous": "ABC2D6",
"energy": -71.85401051999999,
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"spacegroup": 12
},
{
"id": "mp-1194660",
"created_at": "2022-09-04T14:46:59.077419Z",
"structure_string": "K22 Cd4 Sb10\n1.0\n10.050016 0.000000 0.000000\n-3.675074 11.572811 0.000000\n-1.625428 -3.713329 12.345209\nK Cd Sb\n22 4 10\ndirect\n0.857832 0.574041 0.962889 K\n0.142168 0.425959 0.037111 K\n0.304885 0.893853 0.776314 K\n0.695115 0.106147 0.223686 K\n0.633374 0.166255 0.530774 K\n0.366626 0.833745 0.469226 K\n0.634786 0.673945 0.560567 K\n0.365214 0.326055 0.439433 K\n0.203370 0.557715 0.571293 K\n0.796630 0.442285 0.428707 K\n0.049766 0.705845 0.269193 K\n0.950234 0.294155 0.730807 K\n0.202594 0.078906 0.570566 K\n0.797406 0.921094 0.429434 K\n0.876245 0.094735 0.983044 K\n0.123755 0.905265 0.016956 K\n0.586751 0.227086 0.863952 K\n0.413249 0.772914 0.136048 K\n0.392441 0.247497 0.140640 K\n0.607559 0.752503 0.859360 K\n0.349544 0.411879 0.790194 K\n0.650456 0.588121 0.209806 K\n0.946210 0.958735 0.718629 Cd\n0.053790 0.041265 0.281371 Cd\n0.946140 0.624168 0.715224 Cd\n0.053860 0.375832 0.284776 Cd\n0.000960 0.765210 0.555348 Sb\n0.999040 0.234790 0.444652 Sb\n0.660850 0.456281 0.692329 Sb\n0.339150 0.543719 0.307671 Sb\n0.662936 0.973041 0.699761 Sb\n0.337064 0.026959 0.300239 Sb\n0.191961 0.147855 0.865563 Sb\n0.808039 0.852145 0.134437 Sb\n0.189711 0.631353 0.865030 Sb\n0.810289 0.368647 0.134970 Sb\n",
"nsites": 36,
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"Cd",
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],
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"density": 2.922941693727835,
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"volume": 1435.833429550943,
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"formula_full": "K22 Cd4 Sb10",
"formula_reduced": "K11Cd2Sb5",
"formula_anonymous": "A2B5C11",
"energy": -86.89304468,
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"updated_at": "2021-11-28T01:37:42.427000Z",
"spacegroup": 2
},
{
"id": "mp-1306312",
"created_at": "2022-09-04T14:46:59.091283Z",
"structure_string": "Li4 Ti2 V6 O16\n1.0\n6.036711 -0.054092 0.025561\n-0.043147 6.798271 4.851607\n0.052905 -3.469369 4.952090\nLi Ti V O\n4 2 6 16\ndirect\n0.253890 0.125990 0.006601 Li\n0.753545 0.626016 0.507897 Li\n0.746473 0.873992 0.992072 Li\n0.246122 0.373986 0.493324 Li\n0.000457 0.498682 0.000430 Ti\n0.499485 0.001350 0.499784 Ti\n0.250031 0.750064 0.749923 V\n0.750004 0.249945 0.749885 V\n0.249996 0.749968 0.249955 V\n0.499076 0.499952 0.000574 V\n0.000881 0.000085 0.499479 V\n0.749964 0.249840 0.250100 V\n0.530142 0.259868 0.005857 O\n0.029660 0.760387 0.508170 O\n0.470357 0.739620 0.991901 O\n0.969835 0.240153 0.494120 O\n0.757733 0.480466 0.232383 O\n0.259451 0.981307 0.730945 O\n0.757947 0.491395 0.782152 O\n0.258252 0.992170 0.281466 O\n0.980676 0.264655 0.007123 O\n0.476557 0.763422 0.504110 O\n0.023477 0.736573 0.995909 O\n0.519342 0.235369 0.492852 O\n0.241730 0.507884 0.218524 O\n0.742048 0.008654 0.717844 O\n0.240581 0.518647 0.769037 O\n0.742290 0.019559 0.267584 O\n",
"nsites": 28,
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"elements": [
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"V",
"O"
],
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"density": 3.7324928735966796,
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"volume": 304.8089995661399,
"volume_molar": 6.555723929650262,
"formula_full": "Li4 Ti2 V6 O16",
"formula_reduced": "Li2TiV3O8",
"formula_anonymous": "AB2C3D8",
"energy": -233.27495364000004,
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"spacegroup": 12
},
{
"id": "mp-1203225",
"created_at": "2022-09-04T14:46:59.101840Z",
"structure_string": "Al4 Se6 O24\n1.0\n7.136039 -4.629553 0.000000\n7.136039 4.629553 0.000000\n4.132585 0.000000 7.434888\nAl Se O\n4 6 24\ndirect\n0.295040 0.295040 0.295040 Al\n0.795040 0.795040 0.795040 Al\n0.063770 0.063770 0.063770 Al\n0.563770 0.563770 0.563770 Al\n0.574039 0.493145 0.963983 Se\n0.463983 0.993145 0.074039 Se\n0.963983 0.574039 0.493145 Se\n0.074039 0.463983 0.993145 Se\n0.493145 0.963983 0.574039 Se\n0.993145 0.074039 0.463983 Se\n0.661217 0.982533 0.906872 O\n0.406872 0.482533 0.161217 O\n0.906872 0.661217 0.982533 O\n0.161217 0.406872 0.482533 O\n0.982533 0.906872 0.661217 O\n0.482533 0.161217 0.406872 O\n0.304378 0.063438 0.957460 O\n0.457460 0.563438 0.804378 O\n0.957460 0.304378 0.063438 O\n0.804378 0.457460 0.563438 O\n0.063438 0.957460 0.304378 O\n0.563438 0.804378 0.457460 O\n0.096374 0.430695 0.197150 O\n0.697150 0.930695 0.596374 O\n0.197150 0.096374 0.430695 O\n0.596374 0.697150 0.930695 O\n0.430695 0.197150 0.096374 O\n0.930695 0.596374 0.697150 O\n0.034487 0.131878 0.834742 O\n0.334742 0.631878 0.534487 O\n0.834742 0.034487 0.131878 O\n0.534487 0.334742 0.631878 O\n0.131878 0.834742 0.034487 O\n0.631878 0.534487 0.334742 O\n",
"nsites": 34,
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"elements": [
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],
"chemical_system": "Al-O-Se",
"density": 3.264208749378248,
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"volume": 491.2478939953809,
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"formula_full": "Al4 Se6 O24",
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"formula_anonymous": "A2B3C12",
"energy": -200.58412808,
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"spacegroup": 161
},
{
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"created_at": "2022-09-04T14:46:59.109232Z",
"structure_string": "Zr1 Ir1\n1.0\n3.136106 0.000000 0.000000\n0.000000 3.136106 0.000000\n0.000000 0.000000 3.663068\nZr Ir\n1 1\ndirect\n0.500000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 Ir\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Zr",
"Ir"
],
"chemical_system": "Ir-Zr",
"density": 13.064275235468594,
"density_atomic": 0.05551413128133359,
"volume": 36.026862959710805,
"volume_molar": 10.847941994230434,
"formula_full": "Zr1 Ir1",
"formula_reduced": "ZrIr",
"formula_anonymous": "AB",
"energy": -18.96595299,
"energy_per_atom": -9.482976495,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.96595299,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0024856,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.082000Z",
"spacegroup": 123
},
{
"id": "mp-8516",
"created_at": "2022-09-04T14:46:59.048716Z",
"structure_string": "Cd4 S4 O12\n1.0\n9.025715 0.000000 0.000000\n0.000000 4.573479 0.000000\n0.000000 0.136026 7.282023\nCd S O\n4 4 12\ndirect\n0.710632 0.785081 0.473117 Cd\n0.210632 0.214919 0.026883 Cd\n0.289368 0.214919 0.526883 Cd\n0.789368 0.785081 0.973117 Cd\n0.571954 0.258493 0.212305 S\n0.071954 0.741507 0.287695 S\n0.428046 0.741507 0.787695 S\n0.928046 0.258493 0.712305 S\n0.902239 0.734765 0.255043 O\n0.402239 0.265235 0.244957 O\n0.097761 0.265235 0.744957 O\n0.597761 0.734765 0.755043 O\n0.609857 0.930161 0.183981 O\n0.109857 0.069839 0.316019 O\n0.390143 0.069839 0.816019 O\n0.890143 0.930161 0.683981 O\n0.861119 0.306493 0.906360 O\n0.361119 0.693507 0.593640 O\n0.138881 0.693507 0.093640 O\n0.638881 0.306493 0.406360 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Cd",
"S",
"O"
],
"chemical_system": "Cd-O-S",
"density": 4.253057560808945,
"density_atomic": 0.06653492078529191,
"volume": 300.59403038203004,
"volume_molar": 9.051097812881508,
"formula_full": "Cd4 S4 O12",
"formula_reduced": "CdSO3",
"formula_anonymous": "ABC3",
"energy": -112.40869048,
"energy_per_atom": -5.620434524,
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -104.16469048,
"band_gap": 3.0731,
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"is_magnetic": false,
"total_magnetization": 0.0035971,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:45.745000Z",
"spacegroup": 14
},
{
"id": "mp-961678",
"created_at": "2022-09-04T14:46:59.054045Z",
"structure_string": "Sc1 Co1 Te1\n1.0\n0.000000 3.039410 3.039410\n3.039410 0.000000 3.039410\n3.039410 3.039410 0.000000\nSc Co Te\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Sc\n0.750000 0.750000 0.750000 Co\n0.500000 0.500000 0.500000 Te\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Sc",
"Co",
"Te"
],
"chemical_system": "Co-Sc-Te",
"density": 6.845131526473821,
"density_atomic": 0.05342240002772733,
"volume": 56.15621908493325,
"volume_molar": 11.272688529295547,
"formula_full": "Sc1 Co1 Te1",
"formula_reduced": "ScCoTe",
"formula_anonymous": "ABC",
"energy": -19.38662494,
"energy_per_atom": -6.462208313333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.96462494,
"band_gap": 0.8677999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004262,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:44.256000Z",
"spacegroup": 216
}
]
}