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{
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{
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"formula_full": "Li6 Ag6 F18",
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},
{
"id": "mp-753992",
"created_at": "2022-09-04T14:44:56.021373Z",
"structure_string": "Co2 Ag2 O6\n1.0\n2.498865 1.442893 5.211418\n-2.498724 1.443009 5.211319\n0.000168 -2.885118 5.211151\nCo Ag O\n2 2 6\ndirect\n0.163070 0.163145 0.163108 Co\n0.836932 0.836853 0.836888 Co\n0.362292 0.362277 0.362270 Ag\n0.637708 0.637724 0.637728 Ag\n0.039235 0.817892 0.440854 O\n0.559188 0.960762 0.182083 O\n0.182100 0.559177 0.960735 O\n0.817896 0.440824 0.039271 O\n0.440810 0.039240 0.817918 O\n0.960768 0.182105 0.559146 O\n",
"nsites": 10,
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"formula_full": "Co2 Ag2 O6",
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},
{
"id": "mp-626536",
"created_at": "2022-09-04T14:44:59.186019Z",
"structure_string": "Nb4 H4 O12\n1.0\n-3.896593 3.973349 3.910354\n3.873308 -3.947951 3.860996\n3.902296 3.952943 -3.885546\nNb H O\n4 4 12\ndirect\n0.520190 0.021139 0.032170 Nb\n0.042076 0.023163 0.536446 Nb\n0.013519 0.531316 0.014611 Nb\n0.506101 0.510464 0.484509 Nb\n0.107074 0.507636 0.406700 H\n0.893929 0.487447 0.601867 H\n0.601923 0.098187 0.701823 H\n0.479851 0.586066 0.879190 H\n0.202197 0.905554 0.704013 O\n0.789797 0.095144 0.285415 O\n0.182082 0.493780 0.305777 O\n0.806491 0.501902 0.690695 O\n0.688554 0.184704 0.877471 O\n0.290138 0.790910 0.078026 O\n0.291530 0.212549 0.500625 O\n0.696504 0.791132 0.500610 O\n0.911800 0.700937 0.196280 O\n0.077774 0.288301 0.796743 O\n0.490179 0.293751 0.203631 O\n0.510970 0.690953 0.809304 O\n",
"nsites": 20,
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"elements": [
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"H",
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],
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"density": 3.936115947309616,
"density_atomic": 0.08351569083041718,
"volume": 239.47595716607321,
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"formula_full": "Nb4 H4 O12",
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"spacegroup": 1
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{
"id": "mp-1183878",
"created_at": "2022-09-04T14:44:59.229528Z",
"structure_string": "Eu1 Cd1 O3\n1.0\n4.163324 0.000000 0.000000\n0.000000 4.163324 0.000000\n0.000000 0.000000 4.163324\nEu Cd O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Eu\n0.500000 0.500000 0.500000 Cd\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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"formula_full": "Eu1 Cd1 O3",
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},
{
"id": "mp-1220188",
"created_at": "2022-09-04T14:45:00.032118Z",
"structure_string": "Nd1 Ga3 Ni1\n1.0\n3.004804 3.007246 0.000000\n-3.004804 3.007246 0.000000\n0.000000 3.007246 5.086696\nNd Ga Ni\n1 3 1\ndirect\n0.004275 0.004275 0.991450 Nd\n0.756288 0.256288 0.487423 Ga\n0.256288 0.756288 0.487423 Ga\n0.590231 0.590231 0.819539 Ga\n0.361918 0.361918 0.276164 Ni\n",
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{
"id": "mp-1075902",
"created_at": "2022-09-04T14:44:55.988935Z",
"structure_string": "Eu1 Cu1 O3\n1.0\n3.825935 0.000000 0.000000\n0.000000 3.825935 0.000000\n0.000000 0.000000 3.825935\nEu Cu O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Eu\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n",
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"formula_full": "Eu1 Cu1 O3",
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{
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"structure_string": "Ti2 Zn2 O6\n1.0\n4.881705 -2.570956 0.000000\n4.881705 2.570956 0.000000\n3.527708 0.000000 4.242185\nTi Zn O\n2 2 6\ndirect\n0.498986 0.498986 0.498986 Ti\n0.998986 0.998986 0.998986 Ti\n0.220303 0.220303 0.220303 Zn\n0.720303 0.720303 0.720303 Zn\n0.778618 0.137696 0.393928 O\n0.137696 0.393928 0.778618 O\n0.393928 0.778618 0.137696 O\n0.893928 0.637696 0.278618 O\n0.637696 0.278618 0.893928 O\n0.278618 0.893928 0.637696 O\n",
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{
"id": "mp-4816",
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"structure_string": "La12 Ga12 S36\n1.0\n10.613928 0.000000 0.000000\n0.000000 10.436989 0.000000\n0.000000 1.989958 12.789045\nLa Ga S\n12 12 36\ndirect\n0.030641 0.057245 0.672227 La\n0.530641 0.942755 0.827773 La\n0.969359 0.942755 0.327773 La\n0.469359 0.057245 0.172227 La\n0.052806 0.484512 0.675108 La\n0.552806 0.515488 0.824892 La\n0.947194 0.515488 0.324892 La\n0.447194 0.484512 0.175108 La\n0.143952 0.813938 0.058459 La\n0.643952 0.186062 0.441541 La\n0.856048 0.186062 0.941541 La\n0.356048 0.813938 0.558459 La\n0.081400 0.251943 0.145975 Ga\n0.581400 0.748057 0.354025 Ga\n0.918600 0.748057 0.854025 Ga\n0.418600 0.251943 0.645975 Ga\n0.229167 0.198591 0.423633 Ga\n0.729167 0.801409 0.076367 Ga\n0.770833 0.801409 0.576367 Ga\n0.270833 0.198591 0.923633 Ga\n0.253321 0.686690 0.831141 Ga\n0.753321 0.313310 0.668859 Ga\n0.746679 0.313310 0.168859 Ga\n0.246679 0.686690 0.331141 Ga\n0.233310 0.894918 0.249361 S\n0.733310 0.105082 0.250639 S\n0.766690 0.105082 0.750639 S\n0.266690 0.894918 0.749361 S\n0.278182 0.293291 0.076196 S\n0.778182 0.706709 0.423804 S\n0.721818 0.706709 0.923804 S\n0.221818 0.293291 0.576196 S\n0.310052 0.564511 0.705679 S\n0.810052 0.435489 0.794321 S\n0.689948 0.435489 0.294321 S\n0.189948 0.564511 0.205679 S\n0.337771 0.993872 0.986055 S\n0.837771 0.006128 0.513945 S\n0.451016 0.249197 0.822864 S\n0.662229 0.006128 0.013945 S\n0.411934 0.668209 0.954911 S\n0.911934 0.331791 0.545089 S\n0.588066 0.331791 0.045089 S\n0.088066 0.668209 0.454911 S\n0.406580 0.247417 0.325912 S\n0.906580 0.752583 0.174088 S\n0.593420 0.752583 0.674088 S\n0.093420 0.247417 0.825912 S\n0.013704 0.058859 0.108350 S\n0.513704 0.941141 0.391650 S\n0.986296 0.941141 0.891650 S\n0.486296 0.058859 0.608350 S\n0.076325 0.604613 0.917661 S\n0.576325 0.395387 0.582339 S\n0.923675 0.395387 0.082339 S\n0.423675 0.604613 0.417661 S\n0.048984 0.249197 0.322864 S\n0.548984 0.750803 0.177136 S\n0.951016 0.750803 0.677136 S\n0.162229 0.993872 0.486055 S\n",
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"formula_full": "La12 Ga12 S36",
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"spacegroup": 14
},
{
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"structure_string": "Ba2 Pb2 O6\n1.0\n-3.050351 3.050351 4.431157\n3.050351 -3.050351 4.431157\n3.050351 3.050351 -4.431157\nBa Pb O\n2 2 6\ndirect\n0.250000 0.750000 0.500000 Ba\n0.750000 0.250000 0.500000 Ba\n0.000000 0.000000 0.000000 Pb\n0.500000 0.500000 0.000000 Pb\n0.696721 0.196721 0.893441 O\n0.196721 0.303279 0.500000 O\n0.803279 0.696721 0.500000 O\n0.303279 0.803279 0.106559 O\n0.750000 0.750000 0.000000 O\n0.250000 0.250000 0.000000 O\n",
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{
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"structure_string": "Fe4 Si4 O12\n1.0\n5.167559 0.090461 1.449361\n1.688615 6.585455 0.814431\n0.108962 0.261131 6.841263\nFe Si O\n4 4 12\ndirect\n0.750000 0.205821 0.794179 Fe\n0.250000 0.079888 0.920112 Fe\n0.250000 0.794179 0.205821 Fe\n0.750000 0.920112 0.079888 Fe\n0.274617 0.600830 0.779100 Si\n0.225383 0.220900 0.399170 Si\n0.725383 0.399170 0.220900 Si\n0.774617 0.779100 0.600830 Si\n0.041182 0.620709 0.661333 O\n0.627638 0.635963 0.131860 O\n0.541182 0.661333 0.620709 O\n0.958818 0.379291 0.338667 O\n0.872362 0.868140 0.364037 O\n0.372362 0.364037 0.868140 O\n0.647327 0.952995 0.768952 O\n0.352673 0.047005 0.231048 O\n0.852673 0.231048 0.047005 O\n0.458818 0.338667 0.379291 O\n0.127638 0.131860 0.635963 O\n0.147327 0.768952 0.952995 O\n",
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"density": 3.805390637696693,
"density_atomic": 0.08685220909064947,
"volume": 230.27623832947737,
"volume_molar": 6.933779604517099,
"formula_full": "Fe4 Si4 O12",
"formula_reduced": "FeSiO3",
"formula_anonymous": "ABC3",
"energy": -165.1312025,
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"formation_energy": null,
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"energy_uncorrected": -147.8632025,
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"updated_at": "2021-11-28T01:36:52.940000Z",
"spacegroup": 15
},
{
"id": "mp-1187389",
"created_at": "2022-09-04T14:44:59.926789Z",
"structure_string": "Tb1 V1 O3\n1.0\n3.842924 0.000000 0.000000\n0.000000 3.842924 0.000000\n0.000000 0.000000 3.842924\nTb V O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Tb\n0.500000 0.500000 0.500000 V\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Tb",
"V",
"O"
],
"chemical_system": "O-Tb-V",
"density": 7.544947010877843,
"density_atomic": 0.08810176668367733,
"volume": 56.75255092161906,
"volume_molar": 6.8354370027811555,
"formula_full": "Tb1 V1 O3",
"formula_reduced": "TbVO3",
"formula_anonymous": "ABC3",
"energy": -43.022943600000005,
"energy_per_atom": -8.60458872,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -39.2619436,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0022212,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:51.152000Z",
"spacegroup": 221
}
]
}