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{
"id": "mp-1224180",
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"structure_string": "In1 Ga1 Cu2 Te2 Se2\n1.0\n6.009547 -0.016513 0.000062\n-0.016585 6.003738 0.000841\n2.996532 2.994435 5.999569\nIn Ga Cu Te Se\n1 1 2 2 2\ndirect\n0.508947 0.508976 0.982260 In\n0.241664 0.741677 0.516688 Ga\n0.741952 0.241923 0.516215 Cu\n0.009447 0.009431 0.980994 Cu\n0.095327 0.107059 0.261207 Te\n0.643336 0.631686 0.261322 Te\n0.365459 0.896363 0.740635 Se\n0.893869 0.362885 0.740679 Se\n",
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{
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"structure_string": "Al8 H24 O24\n1.0\n5.214067 0.000000 0.000000\n0.000000 9.025198 0.000000\n0.000000 8.830428 9.581026\nAl H O\n8 24 24\ndirect\n0.248199 0.814187 0.522493 Al\n0.751801 0.814187 0.022493 Al\n0.240739 0.148167 0.522506 Al\n0.759261 0.148167 0.022506 Al\n0.750477 0.647296 0.522553 Al\n0.249523 0.647296 0.022553 Al\n0.744213 0.314885 0.522359 Al\n0.255787 0.314885 0.022359 Al\n0.941695 0.596330 0.722110 H\n0.058305 0.596330 0.222110 H\n0.644990 0.156447 0.443879 H\n0.573439 0.459669 0.221771 H\n0.355010 0.156447 0.943879 H\n0.426561 0.459669 0.721771 H\n0.412441 0.116514 0.719851 H\n0.587559 0.116514 0.219851 H\n0.149515 0.639077 0.457635 H\n0.850485 0.639077 0.957635 H\n0.888651 0.283501 0.720056 H\n0.111349 0.283501 0.220056 H\n0.443124 0.548200 0.456541 H\n0.556876 0.548200 0.956541 H\n0.408116 0.789988 0.718903 H\n0.591884 0.789988 0.218903 H\n0.939807 0.084435 0.403598 H\n0.060193 0.084435 0.903598 H\n0.152561 0.499809 0.399761 H\n0.847439 0.499809 0.899761 H\n0.910274 0.955656 0.717577 H\n0.089726 0.955656 0.217577 H\n0.650297 0.937367 0.466651 H\n0.349703 0.937367 0.966651 H\n0.936736 0.700348 0.618934 O\n0.063264 0.700348 0.118934 O\n0.557556 0.278844 0.408110 O\n0.442444 0.278844 0.908110 O\n0.427150 0.203905 0.617881 O\n0.572850 0.203905 0.117881 O\n0.069843 0.769679 0.409639 O\n0.930157 0.769679 0.909639 O\n0.877104 0.387439 0.617128 O\n0.122896 0.387439 0.117128 O\n0.608947 0.592761 0.409160 O\n0.391053 0.592761 0.909160 O\n0.376283 0.889831 0.617242 O\n0.623717 0.889831 0.117242 O\n0.125079 0.091463 0.404728 O\n0.874921 0.091463 0.904728 O\n0.436153 0.572897 0.619190 O\n0.563847 0.572897 0.119190 O\n0.052992 0.405668 0.403438 O\n0.947008 0.405668 0.903438 O\n0.927559 0.073930 0.616740 O\n0.072441 0.073930 0.116740 O\n0.575970 0.909295 0.412290 O\n0.424030 0.909295 0.912290 O\n",
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],
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"spacegroup": 7
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{
"id": "mp-17088",
"created_at": "2022-09-04T14:41:52.289498Z",
"structure_string": "K4 Ba4 P4 S16\n1.0\n6.786218 0.000000 0.000000\n0.000000 9.893025 0.000000\n0.000000 0.000000 12.269114\nK Ba P S\n4 4 4 16\ndirect\n0.250000 0.168381 0.622294 K\n0.750000 0.831619 0.377706 K\n0.750000 0.668381 0.877706 K\n0.250000 0.331619 0.122294 K\n0.250000 0.619893 0.641644 Ba\n0.750000 0.380107 0.358356 Ba\n0.750000 0.119893 0.858356 Ba\n0.250000 0.880107 0.141644 Ba\n0.750000 0.102422 0.173777 P\n0.250000 0.602422 0.326223 P\n0.750000 0.397578 0.673777 P\n0.250000 0.897578 0.826223 P\n0.494123 0.603995 0.227632 S\n0.994123 0.396005 0.772368 S\n0.505877 0.103995 0.272368 S\n0.005877 0.896005 0.727632 S\n0.250000 0.069734 0.921039 S\n0.250000 0.430266 0.421039 S\n0.750000 0.930266 0.078961 S\n0.750000 0.569734 0.578961 S\n0.250000 0.777996 0.415898 S\n0.750000 0.222004 0.584102 S\n0.750000 0.277996 0.084102 S\n0.250000 0.722004 0.915898 S\n0.994123 0.103995 0.272368 S\n0.494123 0.896005 0.727632 S\n0.005877 0.603995 0.227632 S\n0.505877 0.396005 0.772368 S\n",
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{
"id": "mp-574148",
"created_at": "2022-09-04T14:42:13.023966Z",
"structure_string": "K16 Zn8 N96\n1.0\n11.378213 0.000000 0.000000\n0.000000 11.821662 0.000000\n0.000000 0.000000 14.533617\nK Zn N\n16 8 96\ndirect\n0.757710 0.917410 0.605771 K\n0.798387 0.750708 0.843462 K\n0.201613 0.249292 0.156538 K\n0.798387 0.250708 0.656538 K\n0.201613 0.749292 0.343462 K\n0.742290 0.917410 0.105771 K\n0.701613 0.250708 0.156538 K\n0.257710 0.082590 0.894229 K\n0.701613 0.750708 0.343462 K\n0.242290 0.582590 0.105771 K\n0.757710 0.417410 0.894229 K\n0.257710 0.582590 0.605771 K\n0.242290 0.082590 0.394229 K\n0.298387 0.749292 0.843462 K\n0.742290 0.417410 0.394229 K\n0.298387 0.249292 0.656538 K\n0.752125 0.074830 0.886163 Zn\n0.247875 0.425170 0.386163 Zn\n0.747875 0.574830 0.113837 Zn\n0.252125 0.425170 0.886163 Zn\n0.252125 0.925170 0.613837 Zn\n0.752125 0.574830 0.613837 Zn\n0.247875 0.925170 0.113837 Zn\n0.747875 0.074830 0.386163 Zn\n0.459756 0.986581 0.709127 N\n0.437892 0.010779 0.292533 N\n0.660371 0.705111 0.667314 N\n0.046878 0.215633 0.319811 N\n0.339090 0.566742 0.420413 N\n0.561113 0.633869 0.990059 N\n0.046113 0.911560 0.415119 N\n0.944534 0.924468 0.416863 N\n0.333096 0.370921 0.002724 N\n0.055052 0.791899 0.672896 N\n0.660910 0.433258 0.579587 N\n0.555052 0.708101 0.672896 N\n0.444948 0.791899 0.172896 N\n0.166904 0.370921 0.502724 N\n0.938887 0.133869 0.009941 N\n0.055466 0.075532 0.583137 N\n0.555466 0.424468 0.583137 N\n0.438887 0.366131 0.009941 N\n0.055052 0.291899 0.827104 N\n0.046113 0.411560 0.084881 N\n0.833096 0.129079 0.002724 N\n0.453122 0.715633 0.680189 N\n0.959787 0.359930 0.520620 N\n0.839090 0.933258 0.420413 N\n0.853987 0.013486 0.784965 N\n0.444534 0.575532 0.416863 N\n0.040213 0.140070 0.020620 N\n0.953122 0.784367 0.680189 N\n0.040244 0.986581 0.209127 N\n0.666904 0.629079 0.997276 N\n0.646013 0.013486 0.284965 N\n0.444948 0.291899 0.327104 N\n0.160371 0.294889 0.832686 N\n0.353987 0.986514 0.715035 N\n0.546878 0.784367 0.180189 N\n0.937892 0.989221 0.207467 N\n0.660910 0.933258 0.920413 N\n0.453122 0.215633 0.819811 N\n0.339629 0.294889 0.332686 N\n0.839629 0.205111 0.332686 N\n0.540244 0.013419 0.290873 N\n0.046878 0.715633 0.180189 N\n0.959756 0.513419 0.709127 N\n0.546113 0.088440 0.084881 N\n0.437892 0.510779 0.207467 N\n0.561113 0.133869 0.509941 N\n0.353987 0.486514 0.784965 N\n0.055466 0.575532 0.916863 N\n0.540213 0.859930 0.479380 N\n0.040244 0.486581 0.290873 N\n0.959787 0.859930 0.979380 N\n0.953887 0.088440 0.584881 N\n0.666904 0.129079 0.502724 N\n0.453887 0.411560 0.584881 N\n0.833096 0.629079 0.497276 N\n0.333096 0.870921 0.497276 N\n0.944948 0.208101 0.327104 N\n0.453887 0.911560 0.915119 N\n0.062108 0.010779 0.792533 N\n0.562108 0.489221 0.792533 N\n0.160910 0.066742 0.579587 N\n0.166904 0.870921 0.997276 N\n0.061113 0.366131 0.509941 N\n0.540213 0.359930 0.020620 N\n0.160910 0.566742 0.920413 N\n0.839629 0.705111 0.167314 N\n0.937892 0.489221 0.292533 N\n0.853987 0.513486 0.715035 N\n0.562108 0.989221 0.707467 N\n0.339090 0.066742 0.079587 N\n0.953122 0.284367 0.819811 N\n0.459787 0.640070 0.979380 N\n0.160371 0.794889 0.667314 N\n0.459787 0.140070 0.520620 N\n0.953887 0.588440 0.915119 N\n0.040213 0.640070 0.479380 N\n0.061113 0.866131 0.990059 N\n0.660371 0.205111 0.832686 N\n0.546878 0.284367 0.319811 N\n0.944534 0.424468 0.083137 N\n0.146013 0.986514 0.215035 N\n0.555466 0.924468 0.916863 N\n0.062108 0.510779 0.707467 N\n0.459756 0.486581 0.790873 N\n0.444534 0.075532 0.083137 N\n0.839090 0.433258 0.079587 N\n0.339629 0.794889 0.167314 N\n0.944948 0.708101 0.172896 N\n0.146013 0.486514 0.284965 N\n0.959756 0.013419 0.790873 N\n0.540244 0.513419 0.209127 N\n0.438887 0.866131 0.490059 N\n0.646013 0.513486 0.215035 N\n0.555052 0.208101 0.827104 N\n0.546113 0.588440 0.415119 N\n0.938887 0.633869 0.490059 N\n",
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{
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{
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{
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{
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{
"id": "mp-1219863",
"created_at": "2022-09-04T14:42:13.163284Z",
"structure_string": "Pr6 Mn1 Si2 S14\n1.0\n5.146906 -8.914703 0.000000\n5.146906 8.914703 0.000000\n0.000000 0.000000 5.736095\nPr Mn Si S\n6 1 2 14\ndirect\n0.642961 0.877404 0.249694 Pr\n0.122596 0.765558 0.249694 Pr\n0.234442 0.357039 0.249694 Pr\n0.356417 0.122505 0.752446 Pr\n0.877495 0.233912 0.752446 Pr\n0.766088 0.643583 0.752446 Pr\n0.000000 0.000000 0.488774 Mn\n0.333333 0.666667 0.834265 Si\n0.666667 0.333333 0.337032 Si\n0.333333 0.666667 0.467860 S\n0.666667 0.333333 0.970101 S\n0.755853 0.916217 0.728541 S\n0.083783 0.839636 0.728541 S\n0.160364 0.244147 0.728541 S\n0.243828 0.081674 0.250102 S\n0.918326 0.162155 0.250102 S\n0.837845 0.756172 0.250102 S\n0.477390 0.591615 0.978170 S\n0.408385 0.885775 0.978170 S\n0.114225 0.522610 0.978170 S\n0.523234 0.409054 0.480291 S\n0.590946 0.114180 0.480291 S\n0.885820 0.476766 0.480291 S\n",
"nsites": 23,
"nelements": 4,
"elements": [
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"Mn",
"Si",
"S"
],
"chemical_system": "Mn-Pr-S-Si",
"density": 4.433734352665484,
"density_atomic": 0.043694662522429685,
"volume": 526.3800810497955,
"volume_molar": 13.782325831922076,
"formula_full": "Pr6 Mn1 Si2 S14",
"formula_reduced": "Pr6Mn(SiS7)2",
"formula_anonymous": "AB2C6D14",
"energy": -150.65917369,
"energy_per_atom": -6.550398856086956,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -143.61717369,
"band_gap": 1.0988999999999995,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.9991151,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:37.811000Z",
"spacegroup": 143
},
{
"id": "mp-8754",
"created_at": "2022-09-04T14:41:52.905552Z",
"structure_string": "Na4 Li4 Te4\n1.0\n4.607440 0.000000 0.000000\n0.000000 7.735087 0.000000\n0.000000 0.000000 8.369287\nNa Li Te\n4 4 4\ndirect\n0.750000 0.484647 0.315260 Na\n0.250000 0.015353 0.815260 Na\n0.750000 0.984647 0.184740 Na\n0.250000 0.515353 0.684740 Na\n0.250000 0.642292 0.071083 Li\n0.250000 0.142292 0.428917 Li\n0.750000 0.357708 0.928917 Li\n0.750000 0.857708 0.571083 Li\n0.250000 0.775099 0.391746 Te\n0.250000 0.275099 0.108254 Te\n0.750000 0.724901 0.891746 Te\n0.750000 0.224901 0.608254 Te\n",
"nsites": 12,
"nelements": 3,
"elements": [
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"Li",
"Te"
],
"chemical_system": "Li-Na-Te",
"density": 3.508012486449573,
"density_atomic": 0.040231654587405685,
"volume": 298.27259462892033,
"volume_molar": 14.96866291421482,
"formula_full": "Na4 Li4 Te4",
"formula_reduced": "NaLiTe",
"formula_anonymous": "ABC",
"energy": -39.12680654,
"energy_per_atom": -3.2605672116666664,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.43880654,
"band_gap": 2.2840000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4.89e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:35.046000Z",
"spacegroup": 62
},
{
"id": "mp-1112498",
"created_at": "2022-09-04T14:42:13.669615Z",
"structure_string": "Cs2 Tl1 Bi1 Br6\n1.0\n0.000000 6.049027 6.049027\n6.049027 0.000000 6.049027\n6.049027 6.049027 0.000000\nCs Tl Bi Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Bi\n0.762198 0.237802 0.237802 Br\n0.237802 0.237802 0.762198 Br\n0.237802 0.762198 0.762198 Br\n0.237802 0.762198 0.237802 Br\n0.762198 0.237802 0.762198 Br\n0.762198 0.762198 0.237802 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"Tl",
"Bi",
"Br"
],
"chemical_system": "Bi-Br-Cs-Tl",
"density": 4.346058157573892,
"density_atomic": 0.02258985458748135,
"volume": 442.67659896942024,
"volume_molar": 26.658607901519197,
"formula_full": "Cs2 Tl1 Bi1 Br6",
"formula_reduced": "Cs2TlBiBr6",
"formula_anonymous": "ABC2D6",
"energy": -33.39709651,
"energy_per_atom": -3.3397096509999997,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.19309651,
"band_gap": 1.7359000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:47.223000Z",
"spacegroup": 225
}
]
}