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{
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"results": [
{
"id": "mp-1371937",
"created_at": "2022-09-04T14:39:41.023640Z",
"structure_string": "Li4 Zn4 B4 O12\n1.0\n5.063292 0.000000 0.000000\n2.532628 4.387656 0.000000\n0.115024 0.061135 11.502527\nLi Zn B O\n4 4 4 12\ndirect\n0.355325 0.348125 0.532372 Li\n0.349501 0.368959 0.716940 Li\n0.671418 0.640474 0.313842 Li\n0.656581 0.649119 0.935658 Li\n0.001947 0.330873 0.339676 Zn\n0.679906 0.019007 0.122913 Zn\n0.004734 0.677227 0.625476 Zn\n0.304383 0.984673 0.909178 Zn\n0.008245 0.669639 0.125802 B\n0.672330 0.011005 0.625229 B\n0.328482 0.980386 0.370519 B\n0.985164 0.332705 0.879382 B\n0.016787 0.413275 0.165177 O\n0.413653 0.044357 0.634363 O\n0.343126 0.263270 0.374557 O\n0.266832 0.344841 0.874790 O\n0.053476 0.718716 0.398964 O\n0.726703 0.061239 0.910620 O\n0.271325 0.921220 0.083469 O\n0.963515 0.269071 0.617115 O\n0.734594 0.667640 0.127054 O\n0.639235 0.719866 0.624523 O\n0.588449 0.966658 0.341493 O\n0.969291 0.592657 0.850886 O\n",
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],
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"formula_full": "Li4 Zn4 B4 O12",
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},
{
"id": "mp-1198580",
"created_at": "2022-09-04T14:39:41.031930Z",
"structure_string": "K4 Nd2 H8 N10 O34\n1.0\n5.721554 0.000000 6.209918\n5.721554 0.000000 -6.209918\n-5.721554 10.833988 0.000000\nK Nd H N O\n4 2 8 10 34\ndirect\n0.194256 0.720552 0.298371 K\n0.279448 0.805744 0.701629 K\n0.327819 0.354115 0.798371 K\n0.645885 0.672181 0.201629 K\n0.749224 0.250776 0.500000 Nd\n0.999224 0.000776 0.000000 Nd\n0.527910 0.106890 0.214174 H\n0.893110 0.472090 0.785826 H\n0.857283 0.936263 0.714174 H\n0.063737 0.142717 0.285826 H\n0.713987 0.136025 0.221854 H\n0.863975 0.286013 0.778146 H\n0.835830 0.757867 0.721854 H\n0.242133 0.164170 0.278146 H\n0.057115 0.439195 0.482006 N\n0.560805 0.942885 0.517994 N\n0.792812 0.674891 0.982006 N\n0.325109 0.207188 0.017994 N\n0.527861 0.438618 0.353126 N\n0.561382 0.472139 0.646874 N\n0.664508 0.075265 0.853126 N\n0.924735 0.335492 0.146874 N\n0.001995 0.998005 0.500000 N\n0.251995 0.748005 0.000000 N\n0.975817 0.291040 0.402599 O\n0.708960 0.024183 0.597401 O\n0.861560 0.676782 0.902599 O\n0.323218 0.138440 0.097401 O\n0.014914 0.493974 0.577165 O\n0.506026 0.985086 0.422835 O\n0.833191 0.812251 0.077165 O\n0.187749 0.166809 0.922835 O\n0.169927 0.525210 0.468176 O\n0.474790 0.830073 0.531824 O\n0.692966 0.548248 0.968176 O\n0.451752 0.307034 0.031824 O\n0.689359 0.471230 0.386663 O\n0.528770 0.310641 0.613337 O\n0.665433 0.947304 0.886663 O\n0.052696 0.334567 0.113337 O\n0.461760 0.317743 0.377514 O\n0.682257 0.538240 0.622486 O\n0.809770 0.165754 0.877514 O\n0.834246 0.190230 0.122486 O\n0.437896 0.519929 0.298103 O\n0.480071 0.562104 0.701897 O\n0.528174 0.110207 0.798103 O\n0.889793 0.471826 0.201897 O\n0.036342 0.139261 0.589617 O\n0.860739 0.963658 0.410383 O\n0.200357 0.803276 0.089617 O\n0.196724 0.799643 0.910383 O\n0.102852 0.897148 0.500000 O\n0.352852 0.647148 0.000000 O\n0.641559 0.093148 0.259877 O\n0.906852 0.358441 0.740123 O\n0.916729 0.868318 0.759877 O\n0.131682 0.083271 0.240123 O\n",
"nsites": 58,
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"elements": [
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"H",
"N",
"O"
],
"chemical_system": "H-K-N-Nd-O",
"density": 2.4523728885226874,
"density_atomic": 0.07533725307298202,
"volume": 769.871446518142,
"volume_molar": 7.993576237994937,
"formula_full": "K4 Nd2 H8 N10 O34",
"formula_reduced": "K2NdH4N5O17",
"formula_anonymous": "AB2C4D5E17",
"energy": -375.17989226,
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"band_gap": 3.5537,
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"updated_at": "2021-11-28T01:34:25.041000Z",
"spacegroup": 43
},
{
"id": "mp-1189474",
"created_at": "2022-09-04T14:39:41.043223Z",
"structure_string": "Y14 Rh6\n1.0\n4.914050 -8.511385 0.000000\n4.914050 8.511385 0.000000\n0.000000 0.000000 6.220473\nY Rh\n14 6\ndirect\n0.333333 0.666667 0.455555 Y\n0.666667 0.333333 0.955555 Y\n0.124595 0.875405 0.254038 Y\n0.750809 0.875405 0.254038 Y\n0.124595 0.249191 0.254038 Y\n0.875405 0.124595 0.754038 Y\n0.249191 0.124595 0.754038 Y\n0.875405 0.750809 0.754038 Y\n0.540829 0.459171 0.445145 Y\n0.918341 0.459171 0.445145 Y\n0.540829 0.081659 0.445145 Y\n0.459171 0.540829 0.945145 Y\n0.081659 0.540829 0.945145 Y\n0.459171 0.918341 0.945145 Y\n0.810184 0.189816 0.179907 Rh\n0.379633 0.189816 0.179907 Rh\n0.810184 0.620367 0.179907 Rh\n0.189816 0.810184 0.679907 Rh\n0.620367 0.810184 0.679907 Rh\n0.189816 0.379633 0.679907 Rh\n",
"nsites": 20,
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"elements": [
"Y",
"Rh"
],
"chemical_system": "Rh-Y",
"density": 5.94240655223256,
"density_atomic": 0.03843587602790532,
"volume": 520.3471877544705,
"volume_molar": 15.668020043637847,
"formula_full": "Y14 Rh6",
"formula_reduced": "Y7Rh3",
"formula_anonymous": "A3B7",
"energy": -146.64350951,
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"updated_at": "2021-11-28T01:34:34.153000Z",
"spacegroup": 186
},
{
"id": "mp-1234159",
"created_at": "2022-09-04T14:39:41.050425Z",
"structure_string": "Mg1 Mn3 V1 Cr2 P6 O24\n1.0\n9.595581 0.169831 -0.596074\n4.630609 -7.080679 0.068274\n5.189103 -1.975782 -7.152457\nMg Mn V Cr P O\n1 3 1 2 6 24\ndirect\n0.120811 0.625281 0.725712 Mg\n0.872461 0.635806 0.647606 Mn\n0.423494 0.868194 0.877430 Mn\n0.974125 0.365660 0.388304 Mn\n0.572318 0.142390 0.123820 V\n0.002823 0.000318 0.990358 Cr\n0.520956 0.485022 0.493299 Cr\n0.260350 0.255732 0.569305 P\n0.290883 0.926055 0.287581 P\n0.278059 0.538590 0.965068 P\n0.749078 0.452964 0.030241 P\n0.730998 0.053003 0.722796 P\n0.732763 0.766601 0.404994 P\n0.127623 0.087613 0.381451 O\n0.091533 0.504612 0.089280 O\n0.074773 0.361153 0.561908 O\n0.228835 0.089341 0.758078 O\n0.422416 0.181751 0.383775 O\n0.312396 0.392500 0.583397 O\n0.270571 0.898154 0.145846 O\n0.313050 0.736441 0.447366 O\n0.629206 0.609095 0.929662 O\n0.345097 0.547142 0.755487 O\n0.774753 0.253236 0.028011 O\n0.540519 0.036234 0.808020 O\n0.477484 0.969279 0.176177 O\n0.244582 0.742979 0.965133 O\n0.666145 0.451996 0.235686 O\n0.427129 0.385783 0.027024 O\n0.735826 0.239226 0.553981 O\n0.746246 0.088053 0.866292 O\n0.694513 0.604721 0.414872 O\n0.597101 0.834785 0.592299 O\n0.754192 0.925314 0.210713 O\n0.932968 0.680803 0.374547 O\n0.942826 0.479804 0.894421 O\n0.894532 0.862942 0.668629 O\n",
"nsites": 37,
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"elements": [
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"Mn",
"V",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Mg-Mn-O-P-V",
"density": 3.1848019303338457,
"density_atomic": 0.0776507049545532,
"volume": 476.4927764874133,
"volume_molar": 7.755423165217355,
"formula_full": "Mg1 Mn3 V1 Cr2 P6 O24",
"formula_reduced": "MgMn3VCr2(PO4)6",
"formula_anonymous": "ABC2D3E6F24",
"energy": -302.06229617,
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"updated_at": "2021-11-28T01:34:34.691000Z",
"spacegroup": 1
},
{
"id": "mp-1206085",
"created_at": "2022-09-04T14:39:41.062767Z",
"structure_string": "Mn1 Cu1 F6\n1.0\n-4.998782 0.051297 0.049794\n-2.435470 3.769624 2.427337\n-2.490036 3.794090 -2.869349\nMn Cu F\n1 1 6\ndirect\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Cu\n0.742222 0.371849 0.745944 F\n0.257778 0.628151 0.254056 F\n0.625363 0.860009 0.259584 F\n0.374637 0.139991 0.740416 F\n0.149630 0.728312 0.732691 F\n0.850370 0.271688 0.267309 F\n",
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],
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"density": 3.881917741295782,
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"volume": 99.44387169372257,
"volume_molar": 7.485812413237212,
"formula_full": "Mn1 Cu1 F6",
"formula_reduced": "MnCuF6",
"formula_anonymous": "ABC6",
"energy": -42.58188068,
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"spacegroup": 2
},
{
"id": "mp-1205555",
"created_at": "2022-09-04T14:39:41.064760Z",
"structure_string": "U2 Si2 Os4 C2\n1.0\n1.924447 -5.677402 0.000000\n1.924447 5.677402 0.000000\n0.000000 0.000000 6.994827\nU Si Os C\n2 2 4 2\ndirect\n0.552056 0.447944 0.250000 U\n0.447944 0.552056 0.750000 U\n0.272700 0.727300 0.250000 Si\n0.727300 0.272700 0.750000 Si\n0.835411 0.164589 0.052701 Os\n0.164589 0.835411 0.947299 Os\n0.164589 0.835411 0.552701 Os\n0.835411 0.164589 0.447299 Os\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
"nsites": 10,
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"elements": [
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"Os",
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],
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"volume": 152.8489905139497,
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"formula_full": "U2 Si2 Os4 C2",
"formula_reduced": "USiOs2C",
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"energy": -99.67655483,
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"updated_at": "2021-11-28T01:34:23.248000Z",
"spacegroup": 63
},
{
"id": "mp-1234803",
"created_at": "2022-09-04T14:39:41.071032Z",
"structure_string": "Mg1 Mn4 Si8 O22\n1.0\n9.391003 0.547270 -0.276165\n-0.833592 7.448072 -0.682367\n-1.787899 -2.750358 6.531493\nMg Mn Si O\n1 4 8 22\ndirect\n0.497230 0.495332 0.995208 Mg\n0.282056 0.685053 0.735128 Mn\n0.392240 0.630587 0.349458 Mn\n0.602635 0.358727 0.641804 Mn\n0.712353 0.304868 0.255586 Mn\n0.057977 0.367272 0.245503 Si\n0.208796 0.193377 0.930848 Si\n0.239377 0.179385 0.517603 Si\n0.607478 0.002293 0.797467 Si\n0.387153 0.987921 0.192928 Si\n0.755463 0.810130 0.472615 Si\n0.785598 0.797117 0.059557 Si\n0.936660 0.622438 0.744989 Si\n0.096941 0.564175 0.749338 O\n0.098969 0.215586 0.356224 O\n0.204213 0.565201 0.387615 O\n0.059523 0.240104 0.996156 O\n0.183067 0.114986 0.676221 O\n0.305261 0.991691 0.366139 O\n0.383506 0.375967 0.656759 O\n0.462026 0.810525 0.661968 O\n0.420185 0.765812 0.078711 O\n0.272936 0.012957 0.986082 O\n0.338951 0.397467 0.075841 O\n0.655561 0.592959 0.914475 O\n0.721208 0.977865 0.005116 O\n0.574690 0.224746 0.910488 O\n0.532615 0.179691 0.328821 O\n0.611031 0.613870 0.333457 O\n0.689918 0.997759 0.624616 O\n0.811547 0.874980 0.314136 O\n0.934811 0.750891 0.993997 O\n0.790477 0.424530 0.603439 O\n0.896026 0.773336 0.633154 O\n0.897774 0.425398 0.241886 O\n",
"nsites": 35,
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"elements": [
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"O"
],
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"density": 3.1075835920213173,
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"volume": 438.5564646887717,
"volume_molar": 7.545853604467865,
"formula_full": "Mg1 Mn4 Si8 O22",
"formula_reduced": "MgMn4(Si4O11)2",
"formula_anonymous": "AB4C8D22",
"energy": -291.09415260000003,
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"spacegroup": 2
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{
"id": "mp-35264",
"created_at": "2022-09-04T14:39:41.072902Z",
"structure_string": "Pr5 Ag1 Se8\n1.0\n-4.478242 4.478242 4.547089\n4.478242 -4.478242 4.547089\n4.478242 4.478242 -4.547089\nPr Ag Se\n5 1 8\ndirect\n0.378174 0.761569 0.879021 Pr\n0.500847 0.621826 0.383395 Pr\n0.882548 0.499153 0.120979 Pr\n0.238431 0.117452 0.616605 Pr\n0.750000 0.250000 0.500000 Pr\n0.000000 0.000000 0.000000 Ag\n0.272055 0.883563 0.248194 Se\n0.976140 0.727945 0.611508 Se\n0.609680 0.504717 0.742294 Se\n0.495283 0.237577 0.104963 Se\n0.132614 0.390320 0.895037 Se\n0.116437 0.364632 0.388492 Se\n0.635368 0.023860 0.751806 Se\n0.762423 0.867386 0.257706 Se\n",
"nsites": 14,
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],
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"volume": 364.7611393112402,
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"formula_full": "Pr5 Ag1 Se8",
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"spacegroup": 82
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{
"id": "mp-1217168",
"created_at": "2022-09-04T14:39:41.312339Z",
"structure_string": "Ti4 Pd1\n1.0\n-1.494605 1.494605 9.408859\n1.494605 -1.494605 9.408859\n1.494605 1.494605 -9.408859\nTi Pd\n4 1\ndirect\n0.404528 0.404528 0.000000 Ti\n0.804808 0.804808 0.000000 Ti\n0.195192 0.195192 0.000000 Ti\n0.595472 0.595472 0.000000 Ti\n0.000000 0.000000 0.000000 Pd\n",
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],
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"formula_full": "Ti4 Pd1",
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{
"id": "mp-1194002",
"created_at": "2022-09-04T14:39:41.041056Z",
"structure_string": "Zr6 Ga16 Pt7\n1.0\n0.000000 6.262971 6.262971\n6.262971 0.000000 6.262971\n6.262971 6.262971 0.000000\nZr Ga Pt\n6 16 7\ndirect\n0.688802 0.688802 0.311198 Zr\n0.311198 0.688802 0.311198 Zr\n0.688802 0.311198 0.311198 Zr\n0.311198 0.311198 0.688802 Zr\n0.688802 0.311198 0.688802 Zr\n0.311198 0.688802 0.688802 Zr\n0.879621 0.879621 0.361136 Ga\n0.879621 0.361136 0.879621 Ga\n0.361136 0.879621 0.879621 Ga\n0.879621 0.879621 0.879621 Ga\n0.120379 0.120379 0.638864 Ga\n0.120379 0.638864 0.120379 Ga\n0.638864 0.120379 0.120379 Ga\n0.120379 0.120379 0.120379 Ga\n0.660981 0.660981 0.017056 Ga\n0.660981 0.017056 0.660981 Ga\n0.017056 0.660981 0.660981 Ga\n0.660981 0.660981 0.660981 Ga\n0.339019 0.339019 0.982944 Ga\n0.339019 0.982944 0.339019 Ga\n0.982944 0.339019 0.339019 Ga\n0.339019 0.339019 0.339019 Ga\n0.000000 0.000000 0.000000 Pt\n0.000000 0.000000 0.500000 Pt\n0.500000 0.000000 0.500000 Pt\n0.000000 0.500000 0.500000 Pt\n0.500000 0.500000 0.000000 Pt\n0.000000 0.500000 0.000000 Pt\n0.500000 0.000000 0.000000 Pt\n",
"nsites": 29,
"nelements": 3,
"elements": [
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"Ga",
"Pt"
],
"chemical_system": "Ga-Pt-Zr",
"density": 10.235415506697416,
"density_atomic": 0.059023750214689516,
"volume": 491.3276417461972,
"volume_molar": 10.202911096118799,
"formula_full": "Zr6 Ga16 Pt7",
"formula_reduced": "Zr6Ga16Pt7",
"formula_anonymous": "A6B7C16",
"energy": -161.62840572,
"energy_per_atom": -5.573393300689655,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -161.62840572,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0539814,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:28.670000Z",
"spacegroup": 225
},
{
"id": "mp-1222681",
"created_at": "2022-09-04T14:39:41.048481Z",
"structure_string": "Li2 Cr1 Fe1 As2\n1.0\n3.927060 0.000000 0.000000\n0.000000 3.927060 0.000000\n0.000000 0.000000 6.131370\nLi Cr Fe As\n2 1 1 2\ndirect\n0.750000 0.250000 0.000000 Li\n0.250000 0.750000 0.000000 Li\n0.750000 0.250000 0.500000 Cr\n0.250000 0.750000 0.500000 Fe\n0.750000 0.750000 0.272322 As\n0.250000 0.250000 0.727678 As\n",
"nsites": 6,
"nelements": 4,
"elements": [
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"Cr",
"Fe",
"As"
],
"chemical_system": "As-Cr-Fe-Li",
"density": 4.769055478422574,
"density_atomic": 0.06345394857882192,
"volume": 94.55676335960173,
"volume_molar": 9.49056897935887,
"formula_full": "Li2 Cr1 Fe1 As2",
"formula_reduced": "Li2CrFeAs2",
"formula_anonymous": "ABC2D2",
"energy": -32.9644709,
"energy_per_atom": -5.494078483333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.9644709,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 3.0947028,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.849000Z",
"spacegroup": 115
},
{
"id": "mp-866031",
"created_at": "2022-09-04T14:39:41.074277Z",
"structure_string": "Al2 Fe1 Ir1\n1.0\n0.000000 2.960417 2.960417\n2.960417 0.000000 2.960417\n2.960417 2.960417 0.000000\nAl Fe Ir\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Al\n0.250000 0.250000 0.250000 Al\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Ir\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Al",
"Fe",
"Ir"
],
"chemical_system": "Al-Fe-Ir",
"density": 9.665035141862957,
"density_atomic": 0.07708525746849397,
"volume": 51.89059661161367,
"volume_molar": 7.812311922887913,
"formula_full": "Al2 Fe1 Ir1",
"formula_reduced": "Al2FeIr",
"formula_anonymous": "ABC2",
"energy": -27.52279088,
"energy_per_atom": -6.88069772,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.52279088,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.1129146,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.851000Z",
"spacegroup": 225
}
]
}