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{
"id": "mp-570379",
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"structure_string": "Cs2 Li1 Lu1 Cl6\n1.0\n0.000000 5.270931 5.270931\n5.270931 0.000000 5.270931\n5.270931 5.270931 0.000000\nCs Li Lu Cl\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 Li\n0.000000 0.000000 0.000000 Lu\n0.753843 0.246157 0.246157 Cl\n0.246157 0.246157 0.753843 Cl\n0.246157 0.753843 0.753843 Cl\n0.246157 0.753843 0.246157 Cl\n0.753843 0.246157 0.753843 Cl\n0.753843 0.753843 0.246157 Cl\n",
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{
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"structure_string": "V23 Se40\n1.0\n1.710335 12.423343 0.000000\n-1.710335 12.423343 0.000000\n0.000000 7.257712 29.829671\nV Se\n23 40\ndirect\n0.876625 0.876625 0.735589 V\n0.624904 0.624904 0.772475 V\n0.376889 0.376889 0.615041 V\n0.123384 0.123384 0.685686 V\n0.250579 0.250579 0.650575 V\n0.875787 0.875787 0.525977 V\n0.623942 0.623942 0.566409 V\n0.876616 0.876616 0.314314 V\n0.124213 0.124213 0.474023 V\n0.623111 0.623111 0.384959 V\n0.376058 0.376058 0.433591 V\n0.375096 0.375096 0.227525 V\n0.749421 0.749421 0.349425 V\n0.123375 0.123375 0.264411 V\n0.625069 0.625069 0.174680 V\n0.372571 0.372571 0.034967 V\n0.874800 0.874800 0.122937 V\n0.126654 0.126654 0.084525 V\n0.873346 0.873346 0.915475 V\n0.125200 0.125200 0.877063 V\n0.500000 0.500000 0.000000 V\n0.627429 0.627429 0.965033 V\n0.374931 0.374931 0.825320 V\n0.063974 0.063974 0.820245 Se\n0.310084 0.310084 0.772699 Se\n0.193671 0.193671 0.731665 Se\n0.941957 0.941957 0.781813 Se\n0.682464 0.682464 0.630551 Se\n0.556673 0.556673 0.723183 Se\n0.429066 0.429066 0.681229 Se\n0.818085 0.818085 0.671051 Se\n0.942472 0.942472 0.576859 Se\n0.189835 0.189835 0.528130 Se\n0.308378 0.308378 0.568921 Se\n0.071070 0.071070 0.620884 Se\n0.810165 0.810165 0.471870 Se\n0.440751 0.440751 0.481069 Se\n0.691622 0.691622 0.431079 Se\n0.559249 0.559249 0.518931 Se\n0.181915 0.181915 0.328949 Se\n0.928930 0.928930 0.379116 Se\n0.317536 0.317536 0.369449 Se\n0.057528 0.057528 0.423141 Se\n0.806329 0.806329 0.268335 Se\n0.570934 0.570934 0.318771 Se\n0.443327 0.443327 0.276817 Se\n0.689916 0.689916 0.227301 Se\n0.058043 0.058043 0.218187 Se\n0.313746 0.313746 0.169668 Se\n0.936026 0.936026 0.179755 Se\n0.192045 0.192045 0.130418 Se\n0.560431 0.560431 0.121692 Se\n0.806570 0.806570 0.072156 Se\n0.442988 0.442988 0.080623 Se\n0.678785 0.678785 0.030316 Se\n0.067635 0.067635 0.020712 Se\n0.321215 0.321215 0.969684 Se\n0.193430 0.193430 0.927844 Se\n0.932365 0.932365 0.979288 Se\n0.557012 0.557012 0.919377 Se\n0.807955 0.807955 0.869582 Se\n0.439569 0.439569 0.878308 Se\n0.686254 0.686254 0.830332 Se\n",
"nsites": 63,
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"elements": [
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],
"chemical_system": "Se-V",
"density": 5.67210604646895,
"density_atomic": 0.049698402753247356,
"volume": 1267.646373119778,
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"formula_full": "V23 Se40",
"formula_reduced": "V23Se40",
"formula_anonymous": "A23B40",
"energy": -410.11288051,
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"updated_at": "2021-11-28T01:39:24.260000Z",
"spacegroup": 12
},
{
"id": "mp-1025291",
"created_at": "2022-09-04T14:48:29.103691Z",
"structure_string": "Ti1 Nb2 Se4\n1.0\n1.753037 6.986475 0.000000\n-1.753037 6.986475 0.000000\n0.000000 2.726847 5.779572\nTi Nb Se\n1 2 4\ndirect\n0.000000 0.000000 0.000000 Ti\n0.256611 0.256611 0.677001 Nb\n0.743389 0.743389 0.322999 Nb\n0.898490 0.898490 0.445504 Se\n0.101510 0.101510 0.554496 Se\n0.637018 0.637018 0.025144 Se\n0.362982 0.362982 0.974856 Se\n",
"nsites": 7,
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"density": 6.4455138396313165,
"density_atomic": 0.04944509026998636,
"volume": 141.57118455599357,
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"formula_full": "Ti1 Nb2 Se4",
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"formula_anonymous": "AB2C4",
"energy": -50.6049195,
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"updated_at": "2021-11-28T01:39:25.071000Z",
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{
"id": "mp-1224028",
"created_at": "2022-09-04T14:48:29.100958Z",
"structure_string": "Ho4 Sc2 Nb2 O14\n1.0\n-3.635098 3.712393 5.205825\n3.635098 -3.712393 5.205825\n3.635098 3.712393 -5.205825\nHo Sc Nb O\n4 2 2 14\ndirect\n0.500000 0.500000 0.500000 Ho\n0.500000 0.000000 0.000000 Ho\n0.500000 0.500000 0.000000 Ho\n0.000000 0.500000 0.500000 Ho\n0.000000 0.000000 0.500000 Sc\n0.000000 0.500000 0.000000 Sc\n0.000000 0.000000 0.000000 Nb\n0.500000 0.000000 0.500000 Nb\n0.344755 0.079011 0.674862 O\n0.904149 0.079011 0.234255 O\n0.898325 0.648325 0.250000 O\n0.904149 0.669893 0.825138 O\n0.344755 0.669893 0.265745 O\n0.326317 0.076317 0.250000 O\n0.655245 0.920989 0.325138 O\n0.095851 0.920989 0.765745 O\n0.101675 0.351675 0.750000 O\n0.095851 0.330107 0.174862 O\n0.655245 0.330107 0.734255 O\n0.673683 0.923683 0.750000 O\n0.621317 0.371317 0.250000 O\n0.378683 0.628683 0.750000 O\n",
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"elements": [
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"density_atomic": 0.07828941646422724,
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"formula_full": "Ho4 Sc2 Nb2 O14",
"formula_reduced": "Ho2ScNbO7",
"formula_anonymous": "ABC2D7",
"energy": -201.92311098,
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"spacegroup": 74
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{
"id": "mp-1178476",
"created_at": "2022-09-04T14:48:29.100159Z",
"structure_string": "Cu6 O8\n1.0\n-3.049361 3.522466 3.703163\n3.049361 -3.522466 3.703163\n3.049361 3.522466 -3.703163\nCu O\n6 8\ndirect\n0.000000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.000000 0.500000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.000000 Cu\n0.812888 0.750000 0.562888 O\n0.653475 0.244507 0.408968 O\n0.812888 0.250000 0.062888 O\n0.835539 0.744507 0.091032 O\n0.164461 0.255493 0.908968 O\n0.187112 0.750000 0.937112 O\n0.346525 0.755493 0.591032 O\n0.187112 0.250000 0.437112 O\n",
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"elements": [
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"formula_full": "Cu6 O8",
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"updated_at": "2021-11-28T01:39:40.118000Z",
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{
"id": "mp-1221444",
"created_at": "2022-09-04T14:48:29.095444Z",
"structure_string": "Na4 Br2 Cl2 O12\n1.0\n6.744057 0.000000 0.000000\n0.000000 6.748777 0.000000\n0.000000 0.124536 6.747894\nNa Br Cl O\n4 2 2 12\ndirect\n0.573688 0.427078 0.820105 Na\n0.073688 0.572922 0.179895 Na\n0.426063 0.074927 0.327159 Na\n0.926063 0.925073 0.672841 Na\n0.908991 0.092028 0.157655 Br\n0.408991 0.907972 0.842345 Br\n0.083556 0.417632 0.667889 Cl\n0.583556 0.582368 0.332111 Cl\n0.009826 0.897034 0.039701 O\n0.104168 0.212407 0.254659 O\n0.787729 0.991787 0.353545 O\n0.509826 0.102966 0.960299 O\n0.604168 0.787593 0.745341 O\n0.287729 0.008213 0.646455 O\n0.998742 0.590432 0.551573 O\n0.910467 0.303678 0.755576 O\n0.196770 0.502357 0.840157 O\n0.498742 0.409568 0.448427 O\n0.410467 0.696322 0.244424 O\n0.696770 0.497643 0.159843 O\n",
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"elements": [
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"density": 2.782658496036075,
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"volume": 307.1245704139167,
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"formula_full": "Na4 Br2 Cl2 O12",
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{
"id": "mp-1180531",
"created_at": "2022-09-04T14:48:29.092483Z",
"structure_string": "Mn4 Ni2 O8\n1.0\n-2.890256 2.943425 4.643528\n2.890256 -2.943425 4.643528\n2.890256 2.943425 -4.643528\nMn Ni O\n4 2 8\ndirect\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.880392 0.130392 0.750000 Ni\n0.119608 0.869608 0.250000 Ni\n0.725205 0.748766 0.976439 O\n0.749056 0.270363 0.021307 O\n0.727673 0.251234 0.476439 O\n0.749056 0.727749 0.478693 O\n0.272327 0.748766 0.523561 O\n0.250944 0.272251 0.521307 O\n0.274795 0.251234 0.023561 O\n0.250944 0.729637 0.978693 O\n",
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"density": 4.8879865957721735,
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"formula_full": "Mn4 Ni2 O8",
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"spacegroup": 74
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{
"id": "mp-1104770",
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"structure_string": "Ho3 Ga8 Rh3\n1.0\n-2.098125 4.952054 6.124262\n2.098125 -4.952054 6.124262\n2.098125 4.952054 -6.124262\nHo Ga Rh\n3 8 3\ndirect\n0.500000 0.500000 0.000000 Ho\n0.172262 0.172262 0.000000 Ho\n0.827738 0.827738 0.000000 Ho\n0.661102 0.375040 0.286062 Ga\n0.338898 0.624960 0.713938 Ga\n0.088978 0.375040 0.713938 Ga\n0.911022 0.624960 0.286062 Ga\n0.536546 0.164910 0.371636 Ga\n0.463454 0.835090 0.628364 Ga\n0.793274 0.164910 0.628364 Ga\n0.206726 0.835090 0.371636 Ga\n0.000000 0.500000 0.500000 Rh\n0.214690 0.000000 0.214690 Rh\n0.785310 0.000000 0.785310 Rh\n",
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"elements": [
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"density": 8.881160810787273,
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"volume": 254.52502195583713,
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"formula_full": "Ho3 Ga8 Rh3",
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"energy": -69.89257768,
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{
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"created_at": "2022-09-04T14:48:29.086904Z",
"structure_string": "Cu1 H4 Pb2 Cl2 O4\n1.0\n5.966300 0.000000 0.000000\n0.000000 5.966300 0.000000\n0.000000 0.000000 5.562470\nCu H Pb Cl O\n1 4 2 2 4\ndirect\n0.000000 0.000000 0.025583 Cu\n0.706806 0.293194 0.121038 H\n0.293194 0.706806 0.121038 H\n0.706806 0.706806 0.121038 H\n0.293194 0.293194 0.121038 H\n0.500000 0.000000 0.730018 Pb\n0.000000 0.500000 0.730018 Pb\n0.000000 0.000000 0.490230 Cl\n0.500000 0.500000 0.418511 Cl\n0.766383 0.233617 0.968322 O\n0.233617 0.766383 0.968322 O\n0.766383 0.766383 0.968322 O\n0.233617 0.233617 0.968322 O\n",
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"formula_full": "Cu1 H4 Pb2 Cl2 O4",
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{
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"created_at": "2022-09-04T14:48:29.086242Z",
"structure_string": "Mn2 Cu1 N2\n1.0\n3.124207 -0.052709 -0.806620\n-1.607751 2.784708 0.000000\n-1.561550 -0.901561 6.900376\nMn Cu N\n2 1 2\ndirect\n0.853663 0.426831 0.140391 Mn\n0.146337 0.573169 0.859609 Mn\n0.000000 0.000000 0.500000 Cu\n0.418399 0.209199 0.812262 N\n0.581601 0.790801 0.187738 N\n",
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"id": "mp-1190105",
"created_at": "2022-09-04T14:48:29.078065Z",
"structure_string": "K3 C6 N9 O1\n1.0\n3.856129 0.000000 0.000000\n-0.375141 8.123561 0.000000\n-1.787933 -3.144952 9.540174\nK C N O\n3 6 9 1\ndirect\n0.024051 0.978463 0.001667 K\n0.508011 0.760554 0.378538 K\n0.875712 0.440898 0.874105 K\n0.071616 0.177918 0.504819 C\n0.051313 0.468842 0.531335 C\n0.829062 0.272777 0.313956 C\n0.285211 0.080225 0.684729 C\n0.296263 0.676990 0.737851 C\n0.560098 0.360492 0.136488 C\n0.414610 0.104752 0.804216 N\n0.440075 0.722068 0.858037 N\n0.452534 0.468963 0.088782 N\n0.126902 0.342637 0.589896 N\n0.891540 0.438231 0.396696 N\n0.935817 0.137071 0.361968 N\n0.147340 0.042120 0.551575 N\n0.136856 0.639281 0.608722 N\n0.663102 0.230786 0.177826 N\n0.902687 0.974333 0.276294 O\n",
"nsites": 19,
"nelements": 4,
"elements": [
"K",
"C",
"N",
"O"
],
"chemical_system": "C-K-N-O",
"density": 1.8415009288628628,
"density_atomic": 0.06357689374748525,
"volume": 298.85071257907333,
"volume_molar": 9.472216091460433,
"formula_full": "K3 C6 N9 O1",
"formula_reduced": "K3C6N9O",
"formula_anonymous": "AB3C6D9",
"energy": -146.49203702,
"energy_per_atom": -7.710107211578947,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -142.55603702,
"band_gap": 2.6745,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0089181,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:18.289000Z",
"spacegroup": 1
},
{
"id": "mp-865566",
"created_at": "2022-09-04T14:48:29.076169Z",
"structure_string": "Lu1 Zn1 Rh2\n1.0\n0.000000 3.194389 3.194389\n3.194389 0.000000 3.194389\n3.194389 3.194389 0.000000\nLu Zn Rh\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Lu\n0.000000 0.000000 0.000000 Zn\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Lu",
"Zn",
"Rh"
],
"chemical_system": "Lu-Rh-Zn",
"density": 11.365082938162994,
"density_atomic": 0.0613573494757526,
"volume": 65.19186428645737,
"volume_molar": 9.814864578496582,
"formula_full": "Lu1 Zn1 Rh2",
"formula_reduced": "LuZnRh2",
"formula_anonymous": "ABC2",
"energy": -23.49818487,
"energy_per_atom": -5.8745462175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.49818487,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016764,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:43.916000Z",
"spacegroup": 225
}
]
}