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{
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{
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"structure_string": "In6 Ge2 Pt1 O9\n1.0\n0.000000 5.120409 5.120409\n5.120409 0.000000 5.120409\n5.120409 5.120409 0.000000\nIn Ge Pt O\n6 2 1 9\ndirect\n0.260880 0.260880 0.739120 In\n0.739120 0.260880 0.739120 In\n0.260880 0.739120 0.260880 In\n0.739120 0.739120 0.260880 In\n0.260880 0.739120 0.739120 In\n0.739120 0.260880 0.260880 In\n0.250000 0.250000 0.250000 Ge\n0.750000 0.750000 0.750000 Ge\n0.000000 0.000000 0.000000 Pt\n0.500000 0.500000 0.500000 O\n0.649635 0.051095 0.649635 O\n0.350365 0.350365 0.350365 O\n0.948905 0.350365 0.350365 O\n0.350365 0.350365 0.948905 O\n0.350365 0.948905 0.350365 O\n0.649635 0.649635 0.051095 O\n0.649635 0.649635 0.649635 O\n0.051095 0.649635 0.649635 O\n",
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"formula_full": "In6 Ge2 Pt1 O9",
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{
"id": "mp-1101627",
"created_at": "2022-09-04T14:45:42.805258Z",
"structure_string": "Lu6 Nb2 O14\n1.0\n3.666950 -7.126782 0.000000\n3.666950 7.126782 0.000000\n0.000000 0.000000 5.253382\nLu Nb O\n6 2 14\ndirect\n0.000000 0.500000 0.000000 Lu\n0.500000 0.000000 0.000000 Lu\n0.622222 0.377778 0.470395 Lu\n0.122222 0.877778 0.529605 Lu\n0.877778 0.122222 0.470395 Lu\n0.377778 0.622222 0.529605 Lu\n0.750000 0.750000 0.000000 Nb\n0.250000 0.250000 0.000000 Nb\n0.750000 0.250000 0.240916 O\n0.837904 0.590113 0.760244 O\n0.250000 0.750000 0.759084 O\n0.985959 0.014041 0.217160 O\n0.337904 0.090113 0.239756 O\n0.409887 0.162096 0.760244 O\n0.090113 0.337904 0.760244 O\n0.514041 0.485959 0.217160 O\n0.485959 0.514041 0.782840 O\n0.909887 0.662096 0.239756 O\n0.662096 0.909887 0.760244 O\n0.590113 0.837904 0.239756 O\n0.014041 0.985959 0.782840 O\n0.162096 0.409887 0.239756 O\n",
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{
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"structure_string": "Tb1 Rh1\n1.0\n3.446418 0.000000 0.000000\n0.000000 3.446418 0.000000\n0.000000 0.000000 3.446418\nTb Rh\n1 1\ndirect\n0.500000 0.500000 0.500000 Tb\n0.000000 0.000000 0.000000 Rh\n",
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{
"id": "mp-11051",
"created_at": "2022-09-04T14:45:42.923796Z",
"structure_string": "Na16 Sn16\n1.0\n-5.242317 5.242317 8.799593\n5.242317 -5.242317 8.799593\n5.242317 5.242317 -8.799593\nNa Sn\n16 16\ndirect\n0.125000 0.252810 0.627810 Na\n0.002810 0.875000 0.627810 Na\n0.247190 0.375000 0.372190 Na\n0.625000 0.497190 0.372190 Na\n0.625000 0.997190 0.872190 Na\n0.747190 0.375000 0.872190 Na\n0.502810 0.875000 0.127810 Na\n0.125000 0.752810 0.127810 Na\n0.622571 0.622571 0.745142 Na\n0.372571 0.127429 0.500000 Na\n0.627429 0.872571 0.500000 Na\n0.877429 0.877429 0.254858 Na\n0.127429 0.627429 0.754858 Na\n0.377429 0.122571 0.000000 Na\n0.122571 0.377429 0.000000 Na\n0.872571 0.372571 0.245142 Na\n0.934263 0.130040 0.941334 Sn\n0.880040 0.438706 0.695778 Sn\n0.742928 0.184263 0.304222 Sn\n0.315737 0.757072 0.695778 Sn\n0.061294 0.619960 0.304222 Sn\n0.507072 0.311294 0.941334 Sn\n0.369960 0.565737 0.058666 Sn\n0.188706 0.992928 0.058666 Sn\n0.815737 0.119960 0.558666 Sn\n0.869960 0.811294 0.804222 Sn\n0.007072 0.065737 0.195778 Sn\n0.434263 0.492928 0.804222 Sn\n0.688706 0.630040 0.195778 Sn\n0.242928 0.938706 0.558666 Sn\n0.380040 0.684263 0.441334 Sn\n0.561294 0.257072 0.441334 Sn\n",
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{
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"structure_string": "Sr2 S6\n1.0\n3.639725 -4.041718 0.000000\n3.639725 4.041718 0.000000\n0.000000 0.000000 7.008963\nSr S\n2 6\ndirect\n0.997425 0.997425 0.000000 Sr\n0.497425 0.497425 0.500000 Sr\n0.466833 0.466833 0.000000 S\n0.966833 0.966833 0.500000 S\n0.804337 0.475305 0.142419 S\n0.475305 0.804337 0.857581 S\n0.304337 0.975305 0.357581 S\n0.975305 0.304337 0.642419 S\n",
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{
"id": "mp-755495",
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"structure_string": "Li5 Cu3 Te2 O10\n1.0\n5.438136 0.000000 0.000000\n-1.519509 5.413509 0.000000\n-2.633701 -2.057866 7.471442\nLi Cu Te O\n5 3 2 10\ndirect\n0.231189 0.895553 0.375998 Li\n0.409806 0.284838 0.817361 Li\n0.500000 0.500000 0.500000 Li\n0.590194 0.715162 0.182639 Li\n0.768811 0.104447 0.624002 Li\n0.000000 0.500000 0.000000 Cu\n0.767616 0.861229 0.891413 Cu\n0.232384 0.138771 0.108587 Cu\n0.135370 0.694543 0.695868 Te\n0.864630 0.305457 0.304132 Te\n0.049550 0.987322 0.789046 O\n0.413364 0.669526 0.903165 O\n0.160880 0.371385 0.553852 O\n0.161613 0.533649 0.251267 O\n0.407108 0.908819 0.632511 O\n0.592892 0.091181 0.367489 O\n0.838387 0.466351 0.748733 O\n0.839120 0.628615 0.446148 O\n0.586636 0.330474 0.096835 O\n0.950450 0.012678 0.210954 O\n",
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{
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{
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{
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"created_at": "2022-09-04T14:45:42.857140Z",
"structure_string": "Li4 Dy24 B12 O56\n1.0\n15.595368 0.000000 0.000000\n0.000000 8.419268 0.000000\n0.000000 8.121173 8.875805\nLi Dy B O\n4 24 12 56\ndirect\n0.603870 0.880100 0.439550 Li\n0.396130 0.119900 0.560450 Li\n0.103870 0.119900 0.060450 Li\n0.896130 0.880100 0.939550 Li\n0.822068 0.550693 0.306935 Dy\n0.177932 0.449307 0.693065 Dy\n0.322068 0.449307 0.193065 Dy\n0.677932 0.550693 0.806935 Dy\n0.325661 0.984834 0.055108 Dy\n0.674339 0.015166 0.944892 Dy\n0.825661 0.015166 0.444892 Dy\n0.174339 0.984834 0.555108 Dy\n0.356124 0.848284 0.424383 Dy\n0.643876 0.151716 0.575617 Dy\n0.856124 0.151716 0.075617 Dy\n0.143876 0.848284 0.924383 Dy\n0.513396 0.665569 0.282606 Dy\n0.486604 0.334431 0.717394 Dy\n0.013396 0.334431 0.217394 Dy\n0.986604 0.665569 0.782606 Dy\n0.504004 0.238592 0.061393 Dy\n0.495996 0.761408 0.938607 Dy\n0.004004 0.761408 0.438607 Dy\n0.995996 0.238592 0.561393 Dy\n0.665910 0.412266 0.165915 Dy\n0.334090 0.587734 0.834085 Dy\n0.165910 0.587734 0.334085 Dy\n0.834090 0.412266 0.665915 Dy\n0.826982 0.544120 0.027148 B\n0.173018 0.455880 0.972852 B\n0.326982 0.455880 0.472852 B\n0.673018 0.544120 0.527148 B\n0.999297 0.791071 0.144864 B\n0.000703 0.208929 0.855136 B\n0.499297 0.208929 0.355136 B\n0.500703 0.791071 0.644864 B\n0.693223 0.958292 0.221558 B\n0.306777 0.041708 0.778442 B\n0.193223 0.041708 0.278442 B\n0.806777 0.958292 0.721558 B\n0.751370 0.882620 0.177592 O\n0.248630 0.117380 0.822408 O\n0.251370 0.117380 0.322408 O\n0.748630 0.882620 0.677592 O\n0.466702 0.696494 0.593720 O\n0.533298 0.303506 0.406280 O\n0.966702 0.303506 0.906280 O\n0.033298 0.696494 0.093720 O\n0.420762 0.934800 0.220842 O\n0.579238 0.065200 0.779158 O\n0.920762 0.065200 0.279158 O\n0.079238 0.934800 0.720842 O\n0.914425 0.853412 0.118059 O\n0.085575 0.146588 0.881941 O\n0.414425 0.146588 0.381941 O\n0.585575 0.853412 0.618059 O\n0.912485 0.524811 0.009220 O\n0.087515 0.475189 0.990780 O\n0.412485 0.475189 0.490780 O\n0.587515 0.524811 0.509220 O\n0.795426 0.641378 0.076109 O\n0.204574 0.358622 0.923891 O\n0.295426 0.358622 0.423891 O\n0.704574 0.641378 0.576109 O\n0.448536 0.822230 0.721395 O\n0.551464 0.177770 0.278605 O\n0.948536 0.177770 0.778605 O\n0.051464 0.822230 0.221395 O\n0.598193 0.701963 0.105532 O\n0.401807 0.298037 0.894468 O\n0.098193 0.298037 0.394468 O\n0.901807 0.701963 0.605532 O\n0.910546 0.527318 0.463925 O\n0.089454 0.472682 0.536075 O\n0.410546 0.472682 0.036075 O\n0.589454 0.527318 0.963925 O\n0.414469 0.713794 0.123929 O\n0.585531 0.286206 0.876071 O\n0.914469 0.286206 0.376071 O\n0.085531 0.713794 0.623929 O\n0.231844 0.723741 0.121966 O\n0.768156 0.276259 0.878034 O\n0.731844 0.276259 0.378034 O\n0.268156 0.723741 0.621966 O\n0.225192 0.946218 0.228280 O\n0.774808 0.053782 0.771720 O\n0.725192 0.053782 0.271720 O\n0.274808 0.946218 0.728280 O\n0.606506 0.947849 0.200696 O\n0.393494 0.052151 0.799304 O\n0.106506 0.052151 0.299304 O\n0.893494 0.947849 0.700696 O\n0.767542 0.447069 0.003331 O\n0.232458 0.552931 0.996669 O\n0.267542 0.552931 0.496669 O\n0.732458 0.447069 0.503331 O\n",
"nsites": 96,
"nelements": 4,
"elements": [
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"Dy",
"B",
"O"
],
"chemical_system": "B-Dy-Li-O",
"density": 7.057977258714476,
"density_atomic": 0.08237463808273619,
"volume": 1165.4072446859025,
"volume_molar": 7.310673406481528,
"formula_full": "Li4 Dy24 B12 O56",
"formula_reduced": "LiDy6B3O14",
"formula_anonymous": "AB3C6D14",
"energy": -821.49937387,
"energy_per_atom": -8.557285144479167,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -783.02737387,
"band_gap": 4.7578,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0022696,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:18.363000Z",
"spacegroup": 14
},
{
"id": "mp-1095176",
"created_at": "2022-09-04T14:45:42.867023Z",
"structure_string": "Rb3 Na1 H4\n1.0\n5.844031 0.000000 0.000000\n0.000000 5.844031 0.000000\n0.000000 0.000000 5.844031\nRb Na H\n3 1 4\ndirect\n0.000000 0.000000 0.500000 Rb\n0.000000 0.500000 0.000000 Rb\n0.500000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Na\n0.500000 0.500000 0.000000 H\n0.500000 0.000000 0.500000 H\n0.000000 0.500000 0.500000 H\n0.000000 0.000000 0.000000 H\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Rb",
"Na",
"H"
],
"chemical_system": "H-Na-Rb",
"density": 2.358031548968708,
"density_atomic": 0.0400822833627001,
"volume": 199.5894277680963,
"volume_molar": 15.024445352841605,
"formula_full": "Rb3 Na1 H4",
"formula_reduced": "Rb3NaH4",
"formula_anonymous": "AB3C4",
"energy": -19.281641540000003,
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"energy_above_hull": null,
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"energy_uncorrected": -18.56564154,
"band_gap": 1.5304,
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"updated_at": "2021-11-28T01:37:15.660000Z",
"spacegroup": 221
},
{
"id": "mp-569406",
"created_at": "2022-09-04T14:45:42.869362Z",
"structure_string": "Tm2 Zn4\n1.0\n-2.239338 3.501395 3.754183\n2.239338 -3.501395 3.754183\n2.239338 3.501395 -3.754183\nTm Zn\n2 4\ndirect\n0.219243 0.469243 0.750000 Tm\n0.780757 0.530757 0.250000 Tm\n0.376479 0.833489 0.542991 Zn\n0.623521 0.166511 0.457009 Zn\n0.209502 0.166511 0.042991 Zn\n0.790498 0.833489 0.957009 Zn\n",
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"nelements": 2,
"elements": [
"Tm",
"Zn"
],
"chemical_system": "Tm-Zn",
"density": 8.454838176072936,
"density_atomic": 0.050958315486910113,
"volume": 117.74329552830777,
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"formula_full": "Tm2 Zn4",
"formula_reduced": "TmZn2",
"formula_anonymous": "AB2",
"energy": -16.3173872,
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"energy_uncorrected": -16.3173872,
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"updated_at": "2021-11-28T01:37:11.449000Z",
"spacegroup": 74
}
]
}