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{
"id": "mp-1217497",
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{
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{
"id": "mp-770352",
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"formula_full": "Eu2 Ni1 O4",
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},
{
"id": "mp-1217626",
"created_at": "2022-09-04T14:45:52.935254Z",
"structure_string": "Tb1 Er4 Ni10 B10 C5\n1.0\n3.530217 0.000000 0.000000\n1.765109 1.758262 5.240639\n1.765109 -15.916771 5.271220\nTb Er Ni B C\n1 4 10 10 5\ndirect\n0.000000 0.000000 0.000000 Tb\n0.000011 0.799640 0.200338 Er\n0.000132 0.599839 0.399897 Er\n0.999868 0.400161 0.600103 Er\n0.999989 0.200360 0.799662 Er\n0.250389 0.449046 0.050175 Ni\n0.250579 0.649466 0.849375 Ni\n0.250183 0.849698 0.649936 Ni\n0.250197 0.049690 0.449916 Ni\n0.250106 0.249677 0.250112 Ni\n0.749611 0.550954 0.949825 Ni\n0.749894 0.750323 0.749888 Ni\n0.749803 0.950310 0.550084 Ni\n0.749817 0.150302 0.350064 Ni\n0.749421 0.350534 0.150625 Ni\n0.357043 0.357479 0.928434 B\n0.357235 0.557010 0.728521 B\n0.357243 0.756854 0.528660 B\n0.357214 0.956846 0.328725 B\n0.357194 0.156681 0.128931 B\n0.642957 0.642521 0.071566 B\n0.642806 0.843319 0.871069 B\n0.642786 0.043154 0.671275 B\n0.642757 0.243146 0.471340 B\n0.642765 0.442990 0.271479 B\n0.499919 0.102009 0.898153 C\n0.500016 0.300088 0.699881 C\n0.500000 0.500000 0.500000 C\n0.499984 0.699912 0.300119 C\n0.500081 0.897991 0.101847 C\n",
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"volume_molar": 6.567915483606329,
"formula_full": "Tb1 Er4 Ni10 B10 C5",
"formula_reduced": "TbEr4Ni10(B2C)5",
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"spacegroup": 12
},
{
"id": "mp-1219425",
"created_at": "2022-09-04T14:40:54.694354Z",
"structure_string": "Sm2 Ga3 Fe14 C2\n1.0\n4.334255 4.867013 0.000000\n-4.334255 4.867013 0.000000\n0.000000 0.933820 6.445819\nSm Ga Fe C\n2 3 14 2\ndirect\n0.348189 0.348189 0.336818 Sm\n0.651811 0.651811 0.663182 Sm\n0.000000 0.000000 0.500000 Ga\n0.000000 0.500000 0.000000 Ga\n0.500000 0.000000 0.000000 Ga\n0.091805 0.091805 0.094539 Fe\n0.908195 0.908195 0.905461 Fe\n0.655862 0.655862 0.151589 Fe\n0.654420 0.149381 0.656729 Fe\n0.149381 0.654420 0.656729 Fe\n0.344138 0.344138 0.848411 Fe\n0.345580 0.850619 0.343271 Fe\n0.850619 0.345580 0.343271 Fe\n0.712193 0.287807 0.000000 Fe\n0.285944 0.000517 0.713766 Fe\n0.999483 0.714056 0.286234 Fe\n0.714056 0.999483 0.286234 Fe\n0.000517 0.285944 0.713766 Fe\n0.287807 0.712193 0.000000 Fe\n0.500000 0.000000 0.500000 C\n0.000000 0.500000 0.500000 C\n",
"nsites": 21,
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],
"chemical_system": "C-Fe-Ga-Sm",
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"formula_full": "Sm2 Ga3 Fe14 C2",
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},
{
"id": "mp-976591",
"created_at": "2022-09-04T14:44:21.637470Z",
"structure_string": "Gd2 Mn6\n1.0\n2.965338 -5.136116 0.000000\n2.965338 5.136116 0.000000\n0.000000 0.000000 4.370683\nGd Mn\n2 6\ndirect\n0.333333 0.666667 0.750000 Gd\n0.666667 0.333333 0.250000 Gd\n0.137957 0.275914 0.250000 Mn\n0.724086 0.862043 0.250000 Mn\n0.137957 0.862043 0.250000 Mn\n0.862043 0.724086 0.750000 Mn\n0.275914 0.137957 0.750000 Mn\n0.862043 0.137957 0.750000 Mn\n",
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"formula_full": "Gd2 Mn6",
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"updated_at": "2021-11-28T01:36:39.727000Z",
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{
"id": "mp-755086",
"created_at": "2022-09-04T14:43:13.131226Z",
"structure_string": "Ta4 Cr2 N2 O10\n1.0\n4.772607 -0.009935 -0.011330\n-0.009935 4.772607 0.011332\n-0.022142 0.022145 9.217647\nTa Cr N O\n4 2 2 10\ndirect\n0.008442 0.991558 0.326200 Ta\n0.991558 0.008442 0.673800 Ta\n0.485613 0.514388 0.168675 Ta\n0.514387 0.485613 0.831325 Ta\n0.500005 0.499996 0.500000 Cr\n0.999999 0.999997 0.999998 Cr\n0.198771 0.801229 0.169192 N\n0.801228 0.198772 0.830808 N\n0.194858 0.805142 0.497858 O\n0.805141 0.194859 0.502142 O\n0.196143 0.803857 0.829196 O\n0.803856 0.196144 0.170804 O\n0.307848 0.307849 0.000000 O\n0.692152 0.692153 0.000000 O\n0.307278 0.300771 0.332504 O\n0.300770 0.307279 0.667496 O\n0.699229 0.692722 0.332504 O\n0.692721 0.699230 0.667496 O\n",
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],
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"formula_full": "Ta4 Cr2 N2 O10",
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{
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{
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"structure_string": "Sm2 Co18 Si4 C3\n1.0\n4.938628 5.870345 0.000000\n-4.938628 5.870345 0.000000\n0.000000 3.456251 5.382489\nSm Co Si C\n2 18 4 3\ndirect\n0.754766 0.754766 0.867177 Sm\n0.245234 0.245234 0.132823 Sm\n0.420185 0.672901 0.757518 Co\n0.672901 0.420185 0.757518 Co\n0.922252 0.324549 0.930665 Co\n0.324549 0.922252 0.930665 Co\n0.833727 0.075587 0.357327 Co\n0.075587 0.833727 0.357327 Co\n0.168936 0.584939 0.676759 Co\n0.584939 0.168936 0.676759 Co\n0.579815 0.327099 0.242482 Co\n0.327099 0.579815 0.242482 Co\n0.077748 0.675451 0.069335 Co\n0.675451 0.077748 0.069335 Co\n0.166273 0.924413 0.642673 Co\n0.924413 0.166273 0.642673 Co\n0.831064 0.415061 0.323241 Co\n0.415061 0.831064 0.323241 Co\n0.751800 0.751800 0.380739 Co\n0.248200 0.248200 0.619261 Co\n0.000000 0.000000 0.000000 Si\n0.500000 0.000000 0.500000 Si\n0.000000 0.500000 0.500000 Si\n0.500000 0.500000 0.500000 Si\n0.500000 0.000000 0.000000 C\n0.000000 0.500000 0.000000 C\n0.500000 0.500000 0.000000 C\n",
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{
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"structure_string": "Tb4 Fe34 C3\n1.0\n6.450062 0.000000 0.000000\n0.687605 6.446393 0.000000\n1.512236 1.253966 12.778218\nTb Fe C\n4 34 3\ndirect\n0.348257 0.335505 0.423493 Tb\n0.339318 0.338900 0.925435 Tb\n0.651743 0.664495 0.576507 Tb\n0.660682 0.661100 0.074565 Tb\n0.284736 0.714106 0.250036 Fe\n0.285268 0.714589 0.750598 Fe\n0.998789 0.285958 0.607589 Fe\n0.998598 0.287602 0.105322 Fe\n0.713225 0.998267 0.393351 Fe\n0.711172 0.002186 0.894473 Fe\n0.001211 0.714042 0.392411 Fe\n0.001402 0.712398 0.894678 Fe\n0.286775 0.001733 0.606649 Fe\n0.288828 0.997814 0.105527 Fe\n0.715264 0.285894 0.749964 Fe\n0.714732 0.285411 0.249402 Fe\n0.096452 0.097222 0.298161 Fe\n0.095798 0.095741 0.799400 Fe\n0.903548 0.902778 0.701839 Fe\n0.904202 0.904259 0.200600 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.500150 0.000881 0.249543 Fe\n0.499850 0.999119 0.750457 Fe\n0.002169 0.499211 0.751142 Fe\n0.997831 0.500789 0.248858 Fe\n0.654617 0.146488 0.577155 Fe\n0.655124 0.150205 0.076718 Fe\n0.655110 0.658903 0.323024 Fe\n0.657691 0.657008 0.825619 Fe\n0.148135 0.658248 0.578312 Fe\n0.149411 0.655587 0.076742 Fe\n0.345383 0.853512 0.422845 Fe\n0.344876 0.849795 0.923282 Fe\n0.344890 0.341097 0.676976 Fe\n0.342309 0.342992 0.174381 Fe\n0.851865 0.341752 0.421688 Fe\n0.850589 0.344413 0.923258 Fe\n0.500499 0.500657 0.750789 C\n0.499501 0.499343 0.249211 C\n0.000000 0.500000 0.500000 C\n",
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{
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"structure_string": "Zn6 Ag2\n1.0\n2.914580 -5.048200 0.000000\n2.914580 5.048200 0.000000\n0.000000 0.000000 4.272140\nZn Ag\n6 2\ndirect\n0.163087 0.326175 0.250000 Zn\n0.673825 0.836913 0.250000 Zn\n0.163087 0.836913 0.250000 Zn\n0.836913 0.673825 0.750000 Zn\n0.326175 0.163087 0.750000 Zn\n0.836913 0.163087 0.750000 Zn\n0.333333 0.666667 0.750000 Ag\n0.666667 0.333333 0.250000 Ag\n",
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"formula_reduced": "Zn3Ag",
"formula_anonymous": "AB3",
"energy": -13.55316941,
"energy_per_atom": -1.69414617625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.55316941,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009924,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:01.053000Z",
"spacegroup": 194
},
{
"id": "mp-1225794",
"created_at": "2022-09-04T14:43:44.160518Z",
"structure_string": "Cu2 W2 Se4\n1.0\n-1.645840 -2.851070 -0.000114\n-3.291680 0.000000 0.000000\n0.000000 -0.010130 -17.854275\nCu W Se\n2 2 4\ndirect\n0.332912 0.333544 0.540933 Cu\n0.667088 0.666456 0.459067 Cu\n0.333582 0.333209 0.766725 W\n0.666418 0.666791 0.233275 W\n0.333394 0.333303 0.138592 Se\n0.666606 0.666697 0.861408 Se\n0.667228 0.666386 0.670597 Se\n0.332772 0.333614 0.329403 Se\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Cu",
"W",
"Se"
],
"chemical_system": "Cu-Se-W",
"density": 8.033308163722223,
"density_atomic": 0.04774438330260165,
"volume": 167.55897650402932,
"volume_molar": 12.613296776359965,
"formula_full": "Cu2 W2 Se4",
"formula_reduced": "CuWSe2",
"formula_anonymous": "ABC2",
"energy": -51.13135975,
"energy_per_atom": -6.39141996875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.24335975,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0029773,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:20.473000Z",
"spacegroup": 164
}
]
}