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{
"id": "mp-1344714",
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"structure_string": "Li5 Co3 Ni2 O10\n1.0\n4.894640 0.000000 0.000000\n-1.008832 4.911852 0.000000\n-1.653810 -2.531285 6.918242\nLi Co Ni O\n5 3 2 10\ndirect\n0.794655 0.507588 0.414533 Li\n0.612540 0.507583 0.776572 Li\n0.000000 0.000000 0.500000 Li\n0.387460 0.492417 0.223428 Li\n0.205345 0.492412 0.585467 Li\n0.000000 0.500000 0.000000 Co\n0.800122 0.997499 0.900048 Co\n0.199878 0.002501 0.099952 Co\n0.407352 0.002156 0.693267 Ni\n0.592648 0.997844 0.306733 Ni\n0.168053 0.249749 0.871662 O\n0.382685 0.778819 0.949682 O\n0.589981 0.763278 0.542264 O\n0.000367 0.230206 0.229267 O\n0.778840 0.230037 0.667689 O\n0.221160 0.769963 0.332311 O\n0.999633 0.769794 0.770733 O\n0.410019 0.236722 0.457736 O\n0.617315 0.221181 0.050318 O\n0.831947 0.750251 0.128338 O\n",
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{
"id": "mp-1047570",
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"structure_string": "Mg4 Sb8 O16\n1.0\n3.393161 0.000000 0.000000\n0.000000 10.719247 0.000000\n0.000000 0.000000 10.969047\nMg Sb O\n4 8 16\ndirect\n0.834016 0.750000 0.383352 Mg\n0.834016 0.250000 0.116648 Mg\n0.165984 0.750000 0.883352 Mg\n0.165984 0.250000 0.616648 Mg\n0.391576 0.588445 0.123954 Sb\n0.391576 0.088445 0.376046 Sb\n0.608424 0.088445 0.876046 Sb\n0.391576 0.411555 0.376046 Sb\n0.608424 0.411555 0.876046 Sb\n0.391576 0.911555 0.123954 Sb\n0.608424 0.911555 0.623954 Sb\n0.608424 0.588445 0.623954 Sb\n0.631616 0.877416 0.952046 O\n0.368384 0.122584 0.047954 O\n0.744519 0.000000 0.250000 O\n0.368384 0.877416 0.452046 O\n0.368384 0.622584 0.452046 O\n0.650203 0.250000 0.295163 O\n0.631616 0.122584 0.547954 O\n0.349797 0.250000 0.795163 O\n0.744519 0.500000 0.250000 O\n0.255481 0.000000 0.750000 O\n0.631616 0.622584 0.952046 O\n0.349797 0.750000 0.704837 O\n0.650203 0.750000 0.204837 O\n0.255481 0.500000 0.750000 O\n0.631616 0.377416 0.547954 O\n0.368384 0.377416 0.047954 O\n",
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"formula_full": "Mg4 Sb8 O16",
"formula_reduced": "Mg(SbO2)2",
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"spacegroup": 57
},
{
"id": "mp-756728",
"created_at": "2022-09-04T14:47:25.148711Z",
"structure_string": "Li6 V1 Cr1 P2 C2 O14\n1.0\n6.531578 0.000000 0.000000\n0.000000 4.996754 0.000000\n0.000000 0.691227 8.536317\nLi V Cr P C O\n6 1 1 2 2 14\ndirect\n0.500000 0.760801 0.090899 Li\n0.274424 0.247265 0.275155 Li\n0.725576 0.247265 0.275155 Li\n0.779408 0.753079 0.724875 Li\n0.220592 0.753079 0.724875 Li\n0.000000 0.240983 0.905418 Li\n0.500000 0.207169 0.670324 V\n0.000000 0.784160 0.335907 Cr\n0.500000 0.717128 0.412835 P\n0.000000 0.281092 0.590521 P\n0.000000 0.705965 0.031225 C\n0.500000 0.298896 0.964689 C\n0.000000 0.952866 0.064610 O\n0.500000 0.354029 0.110896 O\n0.000000 0.515653 0.145640 O\n0.313540 0.824302 0.311308 O\n0.686460 0.824302 0.311308 O\n0.000000 0.188631 0.421542 O\n0.500000 0.404244 0.429003 O\n0.000000 0.594059 0.579150 O\n0.500000 0.818376 0.578017 O\n0.183908 0.169708 0.690398 O\n0.816092 0.169708 0.690398 O\n0.500000 0.492319 0.853425 O\n0.000000 0.640990 0.887295 O\n0.500000 0.053928 0.925132 O\n",
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],
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"formula_full": "Li6 V1 Cr1 P2 C2 O14",
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"spacegroup": 6
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{
"id": "mp-1197511",
"created_at": "2022-09-04T14:47:24.092048Z",
"structure_string": "Ti18 Mn4 B16 Ru36\n1.0\n17.617826 0.000000 0.000000\n0.000000 17.617826 0.000000\n0.000000 0.000000 2.979211\nTi Mn B Ru\n18 4 16 36\ndirect\n0.803568 0.303568 0.500000 Ti\n0.196432 0.696432 0.500000 Ti\n0.303568 0.196432 0.500000 Ti\n0.696432 0.803568 0.500000 Ti\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.500000 Ti\n0.686225 0.535956 0.500000 Ti\n0.313775 0.464044 0.500000 Ti\n0.186225 0.964044 0.500000 Ti\n0.813775 0.035956 0.500000 Ti\n0.464044 0.686225 0.500000 Ti\n0.535956 0.313775 0.500000 Ti\n0.035956 0.186225 0.500000 Ti\n0.964044 0.813775 0.500000 Ti\n0.827376 0.672624 0.500000 Ti\n0.172624 0.327376 0.500000 Ti\n0.327376 0.827376 0.500000 Ti\n0.672624 0.172624 0.500000 Ti\n0.953905 0.546095 0.500000 Mn\n0.046095 0.453905 0.500000 Mn\n0.453905 0.953905 0.500000 Mn\n0.546095 0.046095 0.500000 Mn\n0.670191 0.379071 0.500000 B\n0.329809 0.620929 0.500000 B\n0.170191 0.120929 0.500000 B\n0.829809 0.879071 0.500000 B\n0.620929 0.670191 0.500000 B\n0.379071 0.329809 0.500000 B\n0.879071 0.170191 0.500000 B\n0.120929 0.829809 0.500000 B\n0.835436 0.464014 0.500000 B\n0.164564 0.535986 0.500000 B\n0.335436 0.035986 0.500000 B\n0.664564 0.964014 0.500000 B\n0.535986 0.835436 0.500000 B\n0.464014 0.164564 0.500000 B\n0.964014 0.335436 0.500000 B\n0.035986 0.664564 0.500000 B\n0.754822 0.420091 0.000000 Ru\n0.245178 0.579909 0.000000 Ru\n0.254822 0.079909 0.000000 Ru\n0.745178 0.920091 0.000000 Ru\n0.579909 0.754822 0.000000 Ru\n0.420091 0.245178 0.000000 Ru\n0.920091 0.254822 0.000000 Ru\n0.079909 0.745178 0.000000 Ru\n0.918468 0.418468 0.000000 Ru\n0.081532 0.581532 0.000000 Ru\n0.418468 0.081532 0.000000 Ru\n0.581532 0.918468 0.000000 Ru\n0.832913 0.551996 0.000000 Ru\n0.167087 0.448004 0.000000 Ru\n0.332913 0.948004 0.000000 Ru\n0.667087 0.051996 0.000000 Ru\n0.448004 0.832913 0.000000 Ru\n0.551996 0.167087 0.000000 Ru\n0.051996 0.332913 0.000000 Ru\n0.948004 0.667087 0.000000 Ru\n0.668528 0.289553 0.000000 Ru\n0.331472 0.710447 0.000000 Ru\n0.168528 0.210447 0.000000 Ru\n0.831472 0.789553 0.000000 Ru\n0.710447 0.668528 0.000000 Ru\n0.289553 0.331472 0.000000 Ru\n0.789553 0.168528 0.000000 Ru\n0.210447 0.831472 0.000000 Ru\n0.598374 0.430892 0.000000 Ru\n0.401626 0.569108 0.000000 Ru\n0.098374 0.069108 0.000000 Ru\n0.901626 0.930892 0.000000 Ru\n0.569108 0.598374 0.000000 Ru\n0.430892 0.401626 0.000000 Ru\n0.930892 0.098374 0.000000 Ru\n0.069108 0.901626 0.000000 Ru\n",
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],
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"formula_full": "Ti18 Mn4 B16 Ru36",
"formula_reduced": "Ti9Mn2(B4Ru9)2",
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"energy": -660.85549814,
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"spacegroup": 127
},
{
"id": "mp-867356",
"created_at": "2022-09-04T14:47:24.097286Z",
"structure_string": "Tc2 Ru6\n1.0\n2.737706 -4.741847 0.000000\n2.737706 4.741847 0.000000\n0.000000 0.000000 4.330068\nTc Ru\n2 6\ndirect\n0.333333 0.666667 0.750000 Tc\n0.666667 0.333333 0.250000 Tc\n0.167263 0.334527 0.250000 Ru\n0.665473 0.832737 0.250000 Ru\n0.167263 0.832737 0.250000 Ru\n0.832737 0.665473 0.750000 Ru\n0.334527 0.167263 0.750000 Ru\n0.832737 0.167263 0.750000 Ru\n",
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{
"id": "mp-1102129",
"created_at": "2022-09-04T14:47:24.100643Z",
"structure_string": "Na4 Yb2 Cd2 Sb4\n1.0\n4.714196 0.000000 0.000000\n0.000000 7.861026 0.000000\n0.000000 0.000000 9.186464\nNa Yb Cd Sb\n4 2 2 4\ndirect\n0.500000 0.449413 0.579822 Na\n0.500000 0.949413 0.420178 Na\n0.000000 0.131601 0.668699 Na\n0.000000 0.631601 0.331301 Na\n0.000000 0.500314 0.944535 Yb\n0.000000 0.000314 0.055465 Yb\n0.500000 0.839799 0.814792 Cd\n0.500000 0.339799 0.185208 Cd\n0.500000 0.216097 0.880037 Sb\n0.500000 0.716097 0.119963 Sb\n0.000000 0.230306 0.341824 Sb\n0.000000 0.730306 0.658176 Sb\n",
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{
"id": "mp-1196837",
"created_at": "2022-09-04T14:47:24.101968Z",
"structure_string": "Ca2 Al40 Cr4\n1.0\n0.000000 7.222622 7.222622\n7.222622 0.000000 7.222622\n7.222622 7.222622 0.000000\nCa Al Cr\n2 40 4\ndirect\n0.500000 0.500000 0.500000 Ca\n0.750000 0.750000 0.750000 Ca\n0.862520 0.862520 0.137480 Al\n0.137480 0.137480 0.862520 Al\n0.862520 0.137480 0.862520 Al\n0.137480 0.862520 0.137480 Al\n0.137480 0.862520 0.862520 Al\n0.862520 0.137480 0.137480 Al\n0.387480 0.387480 0.112520 Al\n0.112520 0.112520 0.387480 Al\n0.387480 0.112520 0.387480 Al\n0.112520 0.387480 0.112520 Al\n0.112520 0.387480 0.387480 Al\n0.387480 0.112520 0.112520 Al\n0.568535 0.299068 0.299068 Al\n0.299068 0.568535 0.833330 Al\n0.299068 0.833330 0.568535 Al\n0.833330 0.299068 0.299068 Al\n0.299068 0.299068 0.568535 Al\n0.568535 0.833330 0.299068 Al\n0.833330 0.568535 0.299068 Al\n0.299068 0.299068 0.833330 Al\n0.299068 0.568535 0.299068 Al\n0.833330 0.299068 0.568535 Al\n0.568535 0.299068 0.833330 Al\n0.299068 0.833330 0.299068 Al\n0.681465 0.950932 0.950932 Al\n0.950932 0.681465 0.416670 Al\n0.950932 0.416670 0.681465 Al\n0.416670 0.950932 0.950932 Al\n0.950932 0.950932 0.681465 Al\n0.681465 0.416670 0.950932 Al\n0.416670 0.681465 0.950932 Al\n0.950932 0.950932 0.416670 Al\n0.950932 0.681465 0.950932 Al\n0.416670 0.950932 0.681465 Al\n0.681465 0.950932 0.416670 Al\n0.950932 0.416670 0.950932 Al\n0.125000 0.625000 0.625000 Al\n0.625000 0.125000 0.625000 Al\n0.625000 0.625000 0.125000 Al\n0.625000 0.625000 0.625000 Al\n0.625000 0.125000 0.125000 Cr\n0.125000 0.625000 0.125000 Cr\n0.125000 0.125000 0.625000 Cr\n0.125000 0.125000 0.125000 Cr\n",
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{
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"structure_string": "Ce2 Al2 O6\n1.0\n-2.669924 2.669924 3.829125\n2.669924 -2.669924 3.829125\n2.669924 2.669924 -3.829125\nCe Al O\n2 2 6\ndirect\n0.250000 0.750000 0.500000 Ce\n0.750000 0.250000 0.500000 Ce\n0.500000 0.500000 0.000000 Al\n0.000000 0.000000 0.000000 Al\n0.288143 0.788143 0.076286 O\n0.788143 0.711857 0.500000 O\n0.211857 0.288143 0.500000 O\n0.711857 0.211857 0.923714 O\n0.250000 0.250000 0.000000 O\n0.750000 0.750000 0.000000 O\n",
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{
"id": "mp-1016828",
"created_at": "2022-09-04T14:47:24.119697Z",
"structure_string": "Cd1 Ir1 O3\n1.0\n3.953165 0.000000 0.000000\n0.000000 3.953165 0.000000\n0.000000 0.000000 3.953165\nCd Ir O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.500000 Ir\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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{
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"created_at": "2022-09-04T14:47:24.121928Z",
"structure_string": "La1 Mg6 Al1\n1.0\n3.066589 -6.671641 0.000000\n3.066589 6.671641 0.000000\n0.000000 0.000000 4.911339\nLa Mg Al\n1 6 1\ndirect\n0.302717 0.697283 0.500000 La\n0.320875 0.193363 0.500000 Mg\n0.806637 0.679125 0.500000 Mg\n0.177175 0.323813 0.000000 Mg\n0.676187 0.822825 0.000000 Mg\n0.712165 0.287835 0.000000 Mg\n0.136038 0.863962 0.000000 Mg\n0.868215 0.131785 0.500000 Al\n",
"nsites": 8,
"nelements": 3,
"elements": [
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"Mg",
"Al"
],
"chemical_system": "Al-La-Mg",
"density": 2.5756772815306617,
"density_atomic": 0.03980813550530677,
"volume": 200.9639461494882,
"volume_molar": 15.127914642465976,
"formula_full": "La1 Mg6 Al1",
"formula_reduced": "LaMg6Al",
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"energy": -18.40699913,
"energy_per_atom": -2.30087489125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -18.40699913,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:11.316000Z",
"spacegroup": 38
},
{
"id": "mp-996994",
"created_at": "2022-09-04T14:47:24.123799Z",
"structure_string": "Fe4 Au4 O8\n1.0\n4.413587 2.651169 -1.477254\n3.194034 -5.317038 -0.000165\n1.596726 -2.658895 -6.459807\nFe Au O\n4 4 8\ndirect\n0.500000 0.749669 0.000001 Fe\n0.000000 0.500331 0.999999 Fe\n0.499999 0.249668 0.999997 Fe\n0.000000 0.000331 0.000001 Fe\n0.000001 0.999905 0.499999 Au\n0.000000 0.499904 0.500001 Au\n0.500000 0.750096 0.499999 Au\n0.499999 0.250095 0.500001 Au\n0.887719 0.831732 0.837303 O\n0.887719 0.331734 0.837303 O\n0.387718 0.580957 0.837303 O\n0.387719 0.080956 0.837302 O\n0.112282 0.169044 0.162698 O\n0.112282 0.669043 0.162697 O\n0.612281 0.918266 0.162698 O\n0.612282 0.418268 0.162697 O\n",
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"nelements": 3,
"elements": [
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],
"chemical_system": "Au-Fe-O",
"density": 9.170090115628675,
"density_atomic": 0.07755837495830026,
"volume": 206.2962253735009,
"volume_molar": 7.764655671599413,
"formula_full": "Fe4 Au4 O8",
"formula_reduced": "FeAuO2",
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"formation_energy": null,
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"energy_uncorrected": -90.52443257,
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"updated_at": "2021-11-28T01:38:06.442000Z",
"spacegroup": 166
},
{
"id": "mp-1079677",
"created_at": "2022-09-04T14:47:24.136730Z",
"structure_string": "Gd2 Si4 Ni2\n1.0\n1.992363 -8.003833 0.000000\n1.992363 8.003833 0.000000\n0.000000 0.000000 3.961390\nGd Si Ni\n2 4 2\ndirect\n0.893756 0.106244 0.750000 Gd\n0.106244 0.893756 0.250000 Gd\n0.539727 0.460273 0.750000 Si\n0.460273 0.539727 0.250000 Si\n0.249718 0.750282 0.750000 Si\n0.750282 0.249718 0.250000 Si\n0.679262 0.320738 0.750000 Ni\n0.320738 0.679262 0.250000 Ni\n",
"nsites": 8,
"nelements": 3,
"elements": [
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"Si",
"Ni"
],
"chemical_system": "Gd-Ni-Si",
"density": 7.152972163154563,
"density_atomic": 0.06332072868435434,
"volume": 126.34093394406382,
"volume_molar": 9.510536099512679,
"formula_full": "Gd2 Si4 Ni2",
"formula_reduced": "GdSi2Ni",
"formula_anonymous": "ABC2",
"energy": -67.98574378,
"energy_per_atom": -8.4982179725,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -67.98574378,
"band_gap": 0.0,
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"total_magnetization": 14.0036121,
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"updated_at": "2021-11-28T01:38:06.562000Z",
"spacegroup": 63
}
]
}