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{
"id": "mp-1222498",
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{
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{
"id": "mp-1078941",
"created_at": "2022-09-04T14:47:03.565720Z",
"structure_string": "Ba2 N1 O6\n1.0\n3.465852 -6.003032 0.000000\n3.465852 6.003032 0.000000\n0.000000 0.000000 3.953686\nBa N O\n2 1 6\ndirect\n0.333333 0.666667 0.000000 Ba\n0.666667 0.333333 0.000000 Ba\n0.000000 0.000000 0.000000 N\n0.000000 0.183033 0.000000 O\n0.816967 0.816967 0.000000 O\n0.183033 0.000000 0.000000 O\n0.000000 0.534691 0.500000 O\n0.465309 0.465309 0.500000 O\n0.534691 0.000000 0.500000 O\n",
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{
"id": "mp-753314",
"created_at": "2022-09-04T14:46:39.976919Z",
"structure_string": "Eu2 Se1 O2\n1.0\n-1.974360 1.974360 6.324200\n1.974360 -1.974360 6.324200\n1.974360 1.974360 -6.324200\nEu Se O\n2 1 2\ndirect\n0.342332 0.342332 0.000000 Eu\n0.657668 0.657668 0.000000 Eu\n0.000000 0.000000 0.000000 Se\n0.750000 0.250000 0.500000 O\n0.250000 0.750000 0.500000 O\n",
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"spacegroup": 139
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{
"id": "mp-10716",
"created_at": "2022-09-04T14:46:40.005592Z",
"structure_string": "Yb1 Rh3 C1\n1.0\n4.135533 0.000000 0.000000\n0.000000 4.135533 0.000000\n0.000000 0.000000 4.135533\nYb Rh C\n1 3 1\ndirect\n0.000000 0.000000 0.000000 Yb\n0.000000 0.500000 0.500000 Rh\n0.500000 0.500000 0.000000 Rh\n0.500000 0.000000 0.500000 Rh\n0.500000 0.500000 0.500000 C\n",
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{
"id": "mp-675021",
"created_at": "2022-09-04T14:46:40.189814Z",
"structure_string": "Nd16 Zr16 O49\n1.0\n7.522126 0.000000 0.000000\n3.742801 6.601495 0.000000\n3.692895 2.195837 24.881770\nNd Zr O\n16 16 49\ndirect\n0.005242 0.998628 0.002024 Nd\n0.135456 0.622314 0.124295 Nd\n0.496698 0.507415 0.995641 Nd\n0.999052 0.493783 0.000318 Nd\n0.243235 0.251539 0.252175 Nd\n0.380090 0.883500 0.374073 Nd\n0.752062 0.741305 0.254100 Nd\n0.249918 0.749793 0.247651 Nd\n0.498790 0.502024 0.501741 Nd\n0.614973 0.142753 0.625459 Nd\n0.003054 0.994496 0.505114 Nd\n0.758306 0.750089 0.753393 Nd\n0.503876 0.999715 0.497851 Nd\n0.868282 0.387411 0.874205 Nd\n0.246818 0.263628 0.747742 Nd\n0.754229 0.242777 0.751166 Nd\n0.151602 0.119251 0.123276 Zr\n0.616532 0.641406 0.121669 Zr\n0.752956 0.252896 0.251714 Zr\n0.389072 0.369953 0.374534 Zr\n0.615758 0.128812 0.126096 Zr\n0.871234 0.889933 0.374493 Zr\n0.998809 0.503502 0.502975 Zr\n0.630677 0.622755 0.624354 Zr\n0.874189 0.374153 0.373975 Zr\n0.119001 0.140201 0.626232 Zr\n0.250074 0.752152 0.753464 Zr\n0.890525 0.874162 0.874823 Zr\n0.124169 0.620433 0.623681 Zr\n0.374264 0.383392 0.875301 Zr\n0.494912 0.996304 0.005462 Zr\n0.373870 0.872132 0.875395 Zr\n0.155799 0.653418 0.030823 O\n0.493145 0.974927 0.095397 O\n0.404132 0.905879 0.280544 O\n0.178347 0.145980 0.037478 O\n0.294960 0.798746 0.149831 O\n0.641457 0.678463 0.034207 O\n0.884615 0.386839 0.287800 O\n0.935512 0.440730 0.108201 O\n0.630031 0.547870 0.205768 O\n0.046400 0.129373 0.206303 O\n0.516516 0.432905 0.102878 O\n0.445245 0.381336 0.288916 O\n0.654546 0.156822 0.532048 O\n0.552995 0.051647 0.398878 O\n0.620347 0.118899 0.206178 O\n0.880203 0.946039 0.289219 O\n0.923323 0.014184 0.101219 O\n0.187635 0.685589 0.359740 O\n0.881926 0.803330 0.457628 O\n0.138578 0.631693 0.538520 O\n0.300886 0.380376 0.457011 O\n0.247725 0.303567 0.648850 O\n0.906557 0.405532 0.780822 O\n0.693551 0.634859 0.536887 O\n0.751070 0.686342 0.355228 O\n0.089816 0.591350 0.217638 O\n0.871414 0.366230 0.456344 O\n0.803998 0.301323 0.651682 O\n0.133592 0.197368 0.540652 O\n0.187484 0.249602 0.355381 O\n0.450509 0.932767 0.607359 O\n0.138176 0.040318 0.711891 O\n0.943996 0.883340 0.789048 O\n0.541476 0.646813 0.707738 O\n0.495684 0.552348 0.899712 O\n0.008818 0.934235 0.606954 O\n0.339539 0.843330 0.467418 O\n0.106342 0.629963 0.707400 O\n0.053662 0.555399 0.898268 O\n0.446958 0.508572 0.601946 O\n0.383250 0.444626 0.788962 O\n0.700057 0.185057 0.855762 O\n0.385998 0.283215 0.959316 O\n0.593279 0.086078 0.718876 O\n0.783562 0.896231 0.957583 O\n0.266838 0.178179 0.853218 O\n0.354147 0.883031 0.958793 O\n0.680766 0.768279 0.848357 O\n0.844261 0.333641 0.966791 O\n",
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"formula_full": "Nd16 Zr16 O49",
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{
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"structure_string": "Li4 Fe2 S4\n1.0\n-2.540138 2.933275 5.016450\n2.540138 -2.933275 5.016450\n2.540138 2.933275 -5.016450\nLi Fe S\n4 2 4\ndirect\n0.211458 0.361421 0.850037 Li\n0.511385 0.861421 0.649963 Li\n0.488615 0.138579 0.350037 Li\n0.788542 0.638579 0.149963 Li\n0.000000 0.250000 0.250000 Fe\n0.000000 0.750000 0.750000 Fe\n0.109061 0.883612 0.225449 S\n0.341838 0.616388 0.725449 S\n0.658162 0.383612 0.274551 S\n0.890939 0.116388 0.774551 S\n",
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{
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{
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{
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{
"id": "mp-1205770",
"created_at": "2022-09-04T14:46:40.029244Z",
"structure_string": "Er3 Mg3 Tl3\n1.0\n3.788825 -6.562437 0.000000\n3.788825 6.562437 0.000000\n0.000000 0.000000 4.595574\nEr Mg Tl\n3 3 3\ndirect\n0.580193 0.000000 0.000000 Er\n0.000000 0.580193 0.000000 Er\n0.419807 0.419807 0.000000 Er\n0.247282 0.000000 0.500000 Mg\n0.000000 0.247282 0.500000 Mg\n0.752718 0.752718 0.500000 Mg\n0.333333 0.666667 0.500000 Tl\n0.666667 0.333333 0.500000 Tl\n0.000000 0.000000 0.000000 Tl\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Er",
"Mg",
"Tl"
],
"chemical_system": "Er-Mg-Tl",
"density": 8.631142465503038,
"density_atomic": 0.03938247958617363,
"volume": 228.52801790468556,
"volume_molar": 15.291421015842408,
"formula_full": "Er3 Mg3 Tl3",
"formula_reduced": "ErMgTl",
"formula_anonymous": "ABC",
"energy": -28.25690967,
"energy_per_atom": -3.1396566299999997,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.25690967,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002976,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:42.738000Z",
"spacegroup": 189
},
{
"id": "mp-7607",
"created_at": "2022-09-04T14:46:40.149050Z",
"structure_string": "Ti2 Hg2 O6\n1.0\n4.867489 -2.723266 0.000000\n4.867489 2.723266 0.000000\n3.343873 0.000000 4.463982\nTi Hg O\n2 2 6\ndirect\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.500000 Ti\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n0.250000 0.667968 0.832032 O\n0.832032 0.250000 0.667968 O\n0.667968 0.832032 0.250000 O\n0.750000 0.332032 0.167968 O\n0.332032 0.167968 0.750000 O\n0.167968 0.750000 0.332032 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Ti",
"Hg",
"O"
],
"chemical_system": "Hg-O-Ti",
"density": 8.319374843308553,
"density_atomic": 0.08449918631705684,
"volume": 118.3443348493099,
"volume_molar": 7.126862426111177,
"formula_full": "Ti2 Hg2 O6",
"formula_reduced": "TiHgO3",
"formula_anonymous": "ABC3",
"energy": -68.60180972,
"energy_per_atom": -6.860180972,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -64.47980972,
"band_gap": 1.3493999999999997,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:40.203000Z",
"spacegroup": 167
}
]
}