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{
"id": "mp-22658",
"created_at": "2022-09-04T14:44:29.200555Z",
"structure_string": "Co4 Ni2 S8\n1.0\n0.000000 4.662653 4.662653\n4.662653 0.000000 4.662653\n4.662653 4.662653 0.000000\nCo Ni S\n4 2 8\ndirect\n0.125000 0.125000 0.125000 Co\n0.625000 0.125000 0.125000 Co\n0.125000 0.125000 0.625000 Co\n0.125000 0.625000 0.125000 Co\n0.500000 0.500000 0.500000 Ni\n0.750000 0.750000 0.750000 Ni\n0.365788 0.365788 0.365788 S\n0.347363 0.884212 0.884212 S\n0.884212 0.884212 0.347363 S\n0.884212 0.347363 0.884212 S\n0.365788 0.365788 0.902637 S\n0.365788 0.902637 0.365788 S\n0.884212 0.884212 0.884212 S\n0.902637 0.365788 0.365788 S\n",
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{
"id": "mp-1112031",
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"structure_string": "K2 In1 Hg1 I6\n1.0\n0.000000 6.065002 6.065002\n6.065002 0.000000 6.065002\n6.065002 6.065002 0.000000\nK In Hg I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 Hg\n0.753596 0.246404 0.246404 I\n0.246404 0.246404 0.753596 I\n0.246404 0.753596 0.753596 I\n0.246404 0.753596 0.246404 I\n0.753596 0.246404 0.753596 I\n0.753596 0.753596 0.246404 I\n",
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"volume": 446.1930906608455,
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"formula_full": "K2 In1 Hg1 I6",
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"formula_anonymous": "ABC2D6",
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"updated_at": "2021-11-28T01:36:38.957000Z",
"spacegroup": 225
},
{
"id": "mp-754508",
"created_at": "2022-09-04T14:44:29.218012Z",
"structure_string": "Mg2 Fe2 O6\n1.0\n2.548753 1.471523 4.653950\n-2.548753 1.471523 4.653950\n0.000000 -2.943046 4.653950\nMg Fe O\n2 2 6\ndirect\n0.141492 0.141492 0.141492 Mg\n0.858508 0.858508 0.858508 Mg\n0.347590 0.347590 0.347590 Fe\n0.652410 0.652410 0.652410 Fe\n0.058382 0.724193 0.458340 O\n0.541660 0.941618 0.275807 O\n0.275807 0.541660 0.941618 O\n0.724193 0.458340 0.058382 O\n0.458340 0.058382 0.724193 O\n0.941618 0.275807 0.541660 O\n",
"nsites": 10,
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"elements": [
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"chemical_system": "Fe-Mg-O",
"density": 4.063720553067422,
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"volume": 104.72919564011151,
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"formula_full": "Mg2 Fe2 O6",
"formula_reduced": "MgFeO3",
"formula_anonymous": "ABC3",
"energy": -69.97321394,
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},
{
"id": "mp-1233916",
"created_at": "2022-09-04T14:44:29.220525Z",
"structure_string": "Ba2 Mg1 V2 Si4 O14\n1.0\n0.214177 -0.047513 5.706604\n7.396380 -0.914170 0.306233\n-1.040464 7.751070 -2.880342\nBa Mg V Si O\n2 1 2 4 14\ndirect\n0.815850 0.689329 0.626917 Ba\n0.160946 0.311593 0.287310 Ba\n0.299226 0.068390 0.553676 Mg\n0.054556 0.742869 0.180135 V\n0.918910 0.219671 0.754530 V\n0.416257 0.461164 0.770759 Si\n0.589482 0.495767 0.188225 Si\n0.406294 0.910543 0.834084 Si\n0.655025 0.064158 0.258331 Si\n0.158686 0.333552 0.651305 O\n0.389176 0.605359 0.275887 O\n0.129297 0.987309 0.725030 O\n0.507243 0.044217 0.386404 O\n0.499889 0.453098 0.975213 O\n0.505523 0.956094 0.050089 O\n0.982325 0.755062 0.965072 O\n0.024510 0.311085 0.981973 O\n0.364333 0.679700 0.753737 O\n0.648941 0.291334 0.251729 O\n0.617416 0.381710 0.673104 O\n0.859793 0.604456 0.279862 O\n0.580977 0.984699 0.745186 O\n0.953842 0.000695 0.323631 O\n",
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],
"chemical_system": "Ba-Mg-O-Si-V",
"density": 3.8159268697841098,
"density_atomic": 0.07169813016001789,
"volume": 320.7893978360099,
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"formula_full": "Ba2 Mg1 V2 Si4 O14",
"formula_reduced": "Ba2MgV2(Si2O7)2",
"formula_anonymous": "AB2C2D4E14",
"energy": -182.06395565,
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"updated_at": "2021-11-28T01:36:39.591000Z",
"spacegroup": 1
},
{
"id": "mp-1022597",
"created_at": "2022-09-04T14:44:29.225958Z",
"structure_string": "Li2 Mg12 Zn2\n1.0\n5.039699 0.000000 0.000000\n0.000000 6.281844 0.000000\n0.000000 0.000000 10.750270\nLi Mg Zn\n2 12 2\ndirect\n0.500000 0.500000 0.832941 Li\n0.500000 0.000000 0.332941 Li\n0.500000 0.248567 0.083873 Mg\n0.500000 0.751433 0.083873 Mg\n0.000000 0.248582 0.913720 Mg\n0.000000 0.751418 0.913720 Mg\n0.000000 0.500000 0.169529 Mg\n0.000000 0.500000 0.668653 Mg\n0.500000 0.748567 0.583873 Mg\n0.500000 0.251433 0.583873 Mg\n0.000000 0.748582 0.413720 Mg\n0.000000 0.251418 0.413720 Mg\n0.000000 0.000000 0.669529 Mg\n0.000000 0.000000 0.168653 Mg\n0.500000 0.500000 0.333695 Zn\n0.500000 0.000000 0.833695 Zn\n",
"nsites": 16,
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"elements": [
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"Zn"
],
"chemical_system": "Li-Mg-Zn",
"density": 2.1290355478239444,
"density_atomic": 0.047012014873848346,
"volume": 340.33852926606676,
"volume_molar": 12.809790808072709,
"formula_full": "Li2 Mg12 Zn2",
"formula_reduced": "LiMg6Zn",
"formula_anonymous": "ABC6",
"energy": -25.93192755,
"energy_per_atom": -1.620745471875,
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"updated_at": "2021-11-28T01:36:33.881000Z",
"spacegroup": 38
},
{
"id": "mp-1195118",
"created_at": "2022-09-04T14:44:29.235812Z",
"structure_string": "Ba4 Te12 O28\n1.0\n5.363520 0.000000 0.000000\n0.000000 10.469830 0.000000\n0.000000 8.133805 13.651381\nBa Te O\n4 12 28\ndirect\n0.739944 0.419062 0.395968 Ba\n0.760056 0.419062 0.895968 Ba\n0.260056 0.580938 0.604032 Ba\n0.239944 0.580938 0.104032 Ba\n0.224961 0.735768 0.292122 Te\n0.275039 0.735768 0.792122 Te\n0.775039 0.264232 0.707878 Te\n0.724961 0.264232 0.207878 Te\n0.737253 0.811447 0.393584 Te\n0.762747 0.811447 0.893584 Te\n0.262747 0.188553 0.606416 Te\n0.237253 0.188553 0.106416 Te\n0.308524 0.075631 0.407293 Te\n0.191476 0.075631 0.907293 Te\n0.691476 0.924369 0.592707 Te\n0.808524 0.924369 0.092707 Te\n0.280855 0.564083 0.287912 O\n0.219145 0.564083 0.787912 O\n0.719145 0.435917 0.712088 O\n0.780855 0.435917 0.212088 O\n0.026225 0.658944 0.411152 O\n0.473775 0.658944 0.911152 O\n0.973775 0.341056 0.588848 O\n0.526225 0.341056 0.088848 O\n0.869606 0.760540 0.230984 O\n0.630394 0.760540 0.730984 O\n0.130394 0.239460 0.769016 O\n0.369606 0.239460 0.269016 O\n0.521198 0.657934 0.404258 O\n0.978802 0.657934 0.904258 O\n0.478802 0.342066 0.595742 O\n0.021198 0.342066 0.095742 O\n0.772960 0.744227 0.527141 O\n0.727040 0.744227 0.027141 O\n0.227040 0.255773 0.472859 O\n0.272960 0.255773 0.972859 O\n0.380727 0.918232 0.380172 O\n0.119273 0.918232 0.880172 O\n0.619273 0.081768 0.619828 O\n0.880727 0.081768 0.119828 O\n0.648264 0.103872 0.433502 O\n0.851736 0.103872 0.933502 O\n0.351736 0.896128 0.566498 O\n0.148264 0.896128 0.066498 O\n",
"nsites": 44,
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"density": 5.477021198447548,
"density_atomic": 0.05739665121294268,
"volume": 766.5952467637729,
"volume_molar": 10.4921465499054,
"formula_full": "Ba4 Te12 O28",
"formula_reduced": "BaTe3O7",
"formula_anonymous": "AB3C7",
"energy": -267.83825946,
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"updated_at": "2021-11-28T01:36:41.589000Z",
"spacegroup": 14
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{
"id": "mp-1187614",
"created_at": "2022-09-04T14:44:29.532989Z",
"structure_string": "Yb1 Lu1 Hg2\n1.0\n0.000000 3.683556 3.683556\n3.683556 0.000000 3.683556\n3.683556 3.683556 0.000000\nYb Lu Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.500000 Lu\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
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"updated_at": "2021-11-28T01:36:39.047000Z",
"spacegroup": 225
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{
"id": "mp-18830",
"created_at": "2022-09-04T14:44:29.208924Z",
"structure_string": "Fe4 P2 O10\n1.0\n-2.709226 2.709226 6.329987\n2.709226 -2.709226 6.329987\n2.709226 2.709226 -6.329987\nFe P O\n4 2 10\ndirect\n0.875000 0.625000 0.250000 Fe\n0.375000 0.625000 0.250000 Fe\n0.375000 0.125000 0.750000 Fe\n0.375000 0.625000 0.750000 Fe\n0.000000 0.000000 0.000000 P\n0.750000 0.250000 0.500000 P\n0.250000 0.750000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.694826 0.932468 0.762359 O\n0.067532 0.829891 0.762359 O\n0.067532 0.305174 0.237641 O\n0.055174 0.317532 0.737641 O\n0.170109 0.932468 0.237641 O\n0.682468 0.944826 0.262359 O\n0.682468 0.420109 0.737641 O\n0.579891 0.317532 0.262359 O\n",
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"formula_full": "Fe4 P2 O10",
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"updated_at": "2021-11-28T01:36:41.412000Z",
"spacegroup": 141
},
{
"id": "mp-1207198",
"created_at": "2022-09-04T14:44:29.235568Z",
"structure_string": "Yb1 Zn2 Ge2\n1.0\n-2.107240 2.107240 5.460942\n2.107240 -2.107240 5.460942\n2.107240 2.107240 -5.460942\nYb Zn Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.750000 0.250000 0.500000 Zn\n0.250000 0.750000 0.500000 Zn\n0.386178 0.386178 0.000000 Ge\n0.613822 0.613822 0.000000 Ge\n",
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"density": 7.68906159305891,
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"volume": 96.99638717523753,
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"formula_full": "Yb1 Zn2 Ge2",
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"energy": -15.1682837,
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"spacegroup": 139
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{
"id": "mp-560305",
"created_at": "2022-09-04T14:44:29.250473Z",
"structure_string": "Mg2 Ga2 Mo8 O14\n1.0\n-2.914931 3.071888 8.451945\n2.914931 -3.071888 8.451945\n2.914931 3.071888 -8.451945\nMg Ga Mo O\n2 2 8 14\ndirect\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.694894 0.944894 0.750000 Ga\n0.305106 0.055106 0.250000 Ga\n0.112854 0.634885 0.022031 Mo\n0.226802 0.746380 0.480422 Mo\n0.773198 0.253620 0.519578 Mo\n0.887146 0.365115 0.977969 Mo\n0.234042 0.253620 0.980422 Mo\n0.112854 0.090823 0.477969 Mo\n0.887146 0.909177 0.522031 Mo\n0.765958 0.746380 0.019578 Mo\n0.242140 0.249664 0.507524 O\n0.242140 0.734617 0.992476 O\n0.610272 0.127104 0.483169 O\n0.099287 0.624062 0.475224 O\n0.900713 0.375938 0.524776 O\n0.856065 0.872896 0.983169 O\n0.389728 0.872896 0.516831 O\n0.143935 0.127104 0.016831 O\n0.500000 0.000000 0.000000 O\n0.648838 0.624062 0.024776 O\n0.351162 0.375938 0.975224 O\n0.757860 0.750336 0.492476 O\n0.757860 0.265383 0.007524 O\n0.500000 0.500000 0.500000 O\n",
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{
"id": "mp-1197479",
"created_at": "2022-09-04T14:44:29.315310Z",
"structure_string": "Fe28 Sb12 P12 Br12 O72\n1.0\n5.256910 0.000000 0.000000\n0.000000 15.239953 0.000000\n0.000000 0.000000 26.220302\nFe Sb P Br O\n28 12 12 12 72\ndirect\n0.191254 0.355470 0.071969 Fe\n0.691254 0.144530 0.428031 Fe\n0.808746 0.855470 0.928031 Fe\n0.308746 0.644530 0.571969 Fe\n0.808746 0.644530 0.928031 Fe\n0.308746 0.855470 0.571969 Fe\n0.191254 0.144530 0.071969 Fe\n0.691254 0.355470 0.428031 Fe\n0.198143 0.932156 0.284973 Fe\n0.698143 0.567844 0.215027 Fe\n0.801857 0.432156 0.715027 Fe\n0.301857 0.067844 0.784973 Fe\n0.801857 0.067844 0.715027 Fe\n0.301857 0.432156 0.784973 Fe\n0.198143 0.567844 0.284973 Fe\n0.698143 0.932156 0.215027 Fe\n0.307293 0.962707 0.892051 Fe\n0.807293 0.537293 0.607949 Fe\n0.692707 0.462707 0.107949 Fe\n0.192707 0.037293 0.392051 Fe\n0.692707 0.037293 0.107949 Fe\n0.192707 0.462707 0.392051 Fe\n0.307293 0.537293 0.892051 Fe\n0.807293 0.962707 0.607949 Fe\n0.586101 0.750000 0.750052 Fe\n0.086101 0.750000 0.749948 Fe\n0.413899 0.250000 0.249948 Fe\n0.913899 0.250000 0.250052 Fe\n0.749516 0.441646 0.979576 Sb\n0.249516 0.058354 0.520424 Sb\n0.250484 0.941646 0.020424 Sb\n0.750484 0.558354 0.479576 Sb\n0.250484 0.558354 0.020424 Sb\n0.750484 0.941646 0.479576 Sb\n0.749516 0.058354 0.979576 Sb\n0.249516 0.441646 0.520424 Sb\n0.722280 0.750000 0.290274 Sb\n0.222280 0.750000 0.209726 Sb\n0.277720 0.250000 0.709726 Sb\n0.777720 0.250000 0.790274 Sb\n0.814503 0.750000 0.626673 P\n0.314503 0.750000 0.873327 P\n0.185497 0.250000 0.373327 P\n0.685497 0.250000 0.126673 P\n0.686860 0.065552 0.311746 P\n0.186860 0.434448 0.188254 P\n0.313140 0.565552 0.688254 P\n0.813140 0.934448 0.811746 P\n0.313140 0.934448 0.688254 P\n0.813140 0.565552 0.811746 P\n0.686860 0.434448 0.311746 P\n0.186860 0.065552 0.188254 P\n0.363915 0.131126 0.877909 Br\n0.863915 0.368874 0.622091 Br\n0.636085 0.631126 0.122091 Br\n0.136085 0.868874 0.377909 Br\n0.636085 0.868874 0.122091 Br\n0.136085 0.631126 0.377909 Br\n0.363915 0.368874 0.877909 Br\n0.863915 0.131126 0.622091 Br\n0.377692 0.750000 0.494202 Br\n0.877692 0.750000 0.005798 Br\n0.622308 0.250000 0.505798 Br\n0.122308 0.250000 0.994202 Br\n0.050495 0.529112 0.954513 O\n0.550495 0.970888 0.545487 O\n0.949505 0.029112 0.045487 O\n0.449505 0.470888 0.454513 O\n0.949505 0.470888 0.045487 O\n0.449505 0.029112 0.454513 O\n0.050495 0.970888 0.954513 O\n0.550495 0.529112 0.545487 O\n0.469349 0.834515 0.253093 O\n0.969349 0.665485 0.246907 O\n0.530651 0.334515 0.746907 O\n0.030651 0.165485 0.753093 O\n0.530651 0.165485 0.746907 O\n0.030651 0.334515 0.753093 O\n0.469349 0.665485 0.253093 O\n0.969349 0.834515 0.246907 O\n0.549127 0.555479 0.963532 O\n0.049127 0.944521 0.536468 O\n0.450873 0.055479 0.036468 O\n0.950873 0.444521 0.463532 O\n0.450873 0.444521 0.036468 O\n0.950873 0.055479 0.463532 O\n0.549127 0.944521 0.963532 O\n0.049127 0.555479 0.536468 O\n0.835794 0.750000 0.686651 O\n0.335794 0.750000 0.813349 O\n0.164206 0.250000 0.313349 O\n0.664206 0.250000 0.186651 O\n0.663568 0.831702 0.608324 O\n0.163568 0.668298 0.891676 O\n0.336432 0.331702 0.391676 O\n0.836432 0.168298 0.108324 O\n0.336432 0.168298 0.391676 O\n0.836432 0.331702 0.108324 O\n0.663568 0.668298 0.608324 O\n0.163568 0.831702 0.891676 O\n0.082425 0.750000 0.601726 O\n0.582425 0.750000 0.898274 O\n0.917575 0.250000 0.398274 O\n0.417575 0.250000 0.101726 O\n0.417767 0.027617 0.323813 O\n0.917767 0.472383 0.176187 O\n0.582233 0.527617 0.676187 O\n0.082233 0.972383 0.823813 O\n0.582233 0.972383 0.676187 O\n0.082233 0.527617 0.823813 O\n0.417767 0.472383 0.323813 O\n0.917767 0.027617 0.176187 O\n0.836947 0.997391 0.279986 O\n0.336947 0.502609 0.220014 O\n0.163053 0.497391 0.720014 O\n0.663053 0.002609 0.779986 O\n0.163053 0.002609 0.720014 O\n0.663053 0.497391 0.779986 O\n0.836947 0.502609 0.279986 O\n0.336947 0.997391 0.220014 O\n0.836444 0.078410 0.362205 O\n0.336444 0.421590 0.137795 O\n0.163556 0.578410 0.637795 O\n0.663556 0.921590 0.862205 O\n0.163556 0.921590 0.637795 O\n0.663556 0.578410 0.862205 O\n0.836444 0.421590 0.362205 O\n0.336444 0.078410 0.137795 O\n0.663978 0.155059 0.282118 O\n0.163978 0.344941 0.217882 O\n0.336022 0.655059 0.717882 O\n0.836022 0.844941 0.782118 O\n0.336022 0.844941 0.717882 O\n0.836022 0.655059 0.782118 O\n0.663978 0.344941 0.282118 O\n0.163978 0.155059 0.217882 O\n",
"nsites": 136,
"nelements": 5,
"elements": [
"Fe",
"Sb",
"P",
"Br",
"O"
],
"chemical_system": "Br-Fe-O-P-Sb",
"density": 4.35345042072483,
"density_atomic": 0.06474213982838473,
"volume": 2100.641102696051,
"volume_molar": 9.301732651968555,
"formula_full": "Fe28 Sb12 P12 Br12 O72",
"formula_reduced": "Fe7Sb3P3(BrO6)3",
"formula_anonymous": "A3B3C3D7E18",
"energy": -994.53050144,
"energy_per_atom": -7.3127242752941175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -875.49050144,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 116.159365,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:43.976000Z",
"spacegroup": 62
},
{
"id": "mp-1095025",
"created_at": "2022-09-04T14:44:29.482842Z",
"structure_string": "Pr1 Cr2 B6\n1.0\n-1.555978 3.296670 4.179977\n1.555978 -3.296670 4.179977\n1.555978 3.296670 -4.179977\nPr Cr B\n1 2 6\ndirect\n0.500000 0.000000 0.500000 Pr\n0.846123 0.846123 0.000000 Cr\n0.153877 0.153877 0.000000 Cr\n0.138379 0.500000 0.638379 B\n0.861621 0.500000 0.361621 B\n0.432578 0.697771 0.734807 B\n0.037035 0.302229 0.734807 B\n0.962965 0.697771 0.265193 B\n0.567422 0.302229 0.265193 B\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Pr",
"Cr",
"B"
],
"chemical_system": "B-Cr-Pr",
"density": 5.997494015449631,
"density_atomic": 0.10493725458341883,
"volume": 85.76553708907582,
"volume_molar": 5.73880151897128,
"formula_full": "Pr1 Cr2 B6",
"formula_reduced": "Pr(CrB3)2",
"formula_anonymous": "AB2C6",
"energy": -68.81108263,
"energy_per_atom": -7.6456758477777775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.81108263,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0368266,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:42.924000Z",
"spacegroup": 71
}
]
}