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{
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{
"id": "mp-1079760",
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{
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"spacegroup": 160
},
{
"id": "mp-1102307",
"created_at": "2022-09-04T14:42:51.333841Z",
"structure_string": "Zr4 V6 Ru2\n1.0\n2.651708 -4.592893 0.000000\n2.651708 4.592893 0.000000\n0.000000 0.000000 8.237535\nZr V Ru\n4 6 2\ndirect\n0.333333 0.666667 0.440425 Zr\n0.666667 0.333333 0.559575 Zr\n0.666667 0.333333 0.940425 Zr\n0.333333 0.666667 0.059575 Zr\n0.830564 0.169436 0.250000 V\n0.830564 0.661129 0.250000 V\n0.338871 0.169436 0.250000 V\n0.169436 0.830564 0.750000 V\n0.169436 0.338871 0.750000 V\n0.661129 0.830564 0.750000 V\n0.000000 0.000000 0.500000 Ru\n0.000000 0.000000 0.000000 Ru\n",
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"density": 7.222163457541023,
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"formula_full": "Zr4 V6 Ru2",
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"spacegroup": 194
},
{
"id": "mp-754305",
"created_at": "2022-09-04T14:42:51.335533Z",
"structure_string": "Fe6 O5 F7\n1.0\n4.767526 0.000000 0.000000\n0.243297 5.690353 0.000000\n0.254690 0.648382 7.841268\nFe O F\n6 5 7\ndirect\n0.559563 0.830836 0.662337 Fe\n0.499674 0.486577 0.005620 Fe\n0.508081 0.165733 0.323547 Fe\n0.976276 0.334289 0.673432 Fe\n0.009284 0.665745 0.334381 Fe\n0.964125 0.009088 0.987319 Fe\n0.804558 0.029966 0.771044 O\n0.700242 0.203885 0.104211 O\n0.673577 0.542327 0.781980 O\n0.704280 0.869370 0.425249 O\n0.300360 0.465366 0.235269 O\n0.796961 0.376180 0.426805 F\n0.808932 0.705793 0.101993 F\n0.312683 0.125301 0.559794 F\n0.292046 0.803959 0.907942 F\n0.194393 0.961651 0.225412 F\n0.192686 0.635851 0.564176 F\n0.202283 0.288085 0.909490 F\n",
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"density": 4.2781431974723505,
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"formula_full": "Fe6 O5 F7",
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{
"id": "mp-861977",
"created_at": "2022-09-04T14:42:51.337123Z",
"structure_string": "Pa1 Ga1 Ni2\n1.0\n0.000000 3.184149 3.184149\n3.184149 0.000000 3.184149\n3.184149 3.184149 0.000000\nPa Ga Ni\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Pa\n0.000000 0.000000 0.000000 Ga\n0.750000 0.750000 0.750000 Ni\n0.250000 0.250000 0.250000 Ni\n",
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"volume": 64.56693067539852,
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"formula_full": "Pa1 Ga1 Ni2",
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"updated_at": "2021-11-28T01:36:11.370000Z",
"spacegroup": 225
},
{
"id": "mp-31205",
"created_at": "2022-09-04T14:42:51.340402Z",
"structure_string": "Zr6 Fe2\n1.0\n1.622175 -5.463407 0.000000\n1.622175 5.463407 0.000000\n0.000000 0.000000 9.067651\nZr Fe\n6 2\ndirect\n0.863067 0.136933 0.441107 Zr\n0.136933 0.863067 0.558893 Zr\n0.863067 0.136933 0.058893 Zr\n0.136933 0.863067 0.941107 Zr\n0.573259 0.426741 0.250000 Zr\n0.426741 0.573259 0.750000 Zr\n0.265568 0.734432 0.250000 Fe\n0.734432 0.265568 0.750000 Fe\n",
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"volume": 160.72596831370996,
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"formula_full": "Zr6 Fe2",
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"energy": -69.10198696,
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},
{
"id": "mp-22306",
"created_at": "2022-09-04T14:42:51.629371Z",
"structure_string": "Eu2 Cu1 O4\n1.0\n-1.959122 1.959122 6.096237\n1.959122 -1.959122 6.096237\n1.959122 1.959122 -6.096237\nEu Cu O\n2 1 4\ndirect\n0.647856 0.647856 0.000000 Eu\n0.352144 0.352144 0.000000 Eu\n0.000000 0.000000 0.000000 Cu\n0.750000 0.250000 0.500000 O\n0.250000 0.750000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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"energy": -62.55047182,
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{
"id": "mp-733509",
"created_at": "2022-09-04T14:42:51.344160Z",
"structure_string": "Na4 Ti2 Si8 H8 O26\n1.0\n8.840546 0.000000 0.000000\n0.000000 7.459800 0.000000\n0.000000 3.439506 8.351475\nNa Ti Si H O\n4 2 8 8 26\ndirect\n0.190660 0.792311 0.196877 Na\n0.690660 0.707689 0.803123 Na\n0.809340 0.207689 0.803123 Na\n0.309340 0.292311 0.196877 Na\n0.000000 0.500000 0.000000 Ti\n0.500000 0.000000 0.000000 Ti\n0.660504 0.303207 0.160082 Si\n0.160504 0.196793 0.839918 Si\n0.339496 0.696793 0.839918 Si\n0.839496 0.803207 0.160082 Si\n0.940720 0.094710 0.315024 Si\n0.440720 0.405290 0.684976 Si\n0.059280 0.905290 0.684976 Si\n0.559280 0.594710 0.315024 Si\n0.104023 0.405510 0.336402 H\n0.604023 0.094490 0.663598 H\n0.895977 0.594490 0.663598 H\n0.395977 0.905510 0.336402 H\n0.194104 0.418659 0.485548 H\n0.694104 0.081341 0.514452 H\n0.805896 0.581341 0.514452 H\n0.305896 0.918659 0.485548 H\n0.760078 0.154369 0.315406 O\n0.260078 0.345631 0.684594 O\n0.239922 0.845631 0.684594 O\n0.739922 0.654369 0.315406 O\n0.537392 0.184396 0.100296 O\n0.037392 0.315604 0.899704 O\n0.462608 0.815604 0.899704 O\n0.962608 0.684396 0.100296 O\n0.779378 0.431779 0.022727 O\n0.279378 0.068221 0.977273 O\n0.220622 0.568221 0.977273 O\n0.720622 0.931779 0.022727 O\n0.551675 0.430605 0.234794 O\n0.051675 0.069395 0.765206 O\n0.448325 0.569395 0.765206 O\n0.948325 0.930605 0.234794 O\n0.037302 0.286754 0.213089 O\n0.537302 0.213246 0.786911 O\n0.962698 0.713246 0.786911 O\n0.462698 0.786754 0.213089 O\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.185711 0.474042 0.368019 O\n0.685711 0.025958 0.631981 O\n0.814289 0.525958 0.631981 O\n0.314289 0.974042 0.368019 O\n",
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{
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"structure_string": "Li5 Mn2 Co1 Ni2 O10\n1.0\n5.065939 0.000000 0.000000\n-1.648848 5.652969 0.000000\n-0.894643 -1.837426 6.284098\nLi Mn Co Ni O\n5 2 1 2 10\ndirect\n0.197950 0.901011 0.401319 Li\n0.997308 0.500751 0.004579 Li\n0.797710 0.100759 0.596578 Li\n0.605266 0.697875 0.200290 Li\n0.402326 0.299284 0.797361 Li\n0.199751 0.399049 0.398866 Mn\n0.399000 0.798267 0.797864 Mn\n0.001515 0.002089 0.003135 Co\n0.600161 0.201169 0.200714 Ni\n0.799967 0.598975 0.599646 Ni\n0.484002 0.262023 0.490187 O\n0.292447 0.850944 0.072230 O\n0.122899 0.467489 0.689528 O\n0.921871 0.072569 0.305214 O\n0.685140 0.666689 0.896835 O\n0.915662 0.537590 0.306823 O\n0.693911 0.119151 0.893347 O\n0.478163 0.734287 0.510590 O\n0.287058 0.349245 0.120095 O\n0.117893 0.940786 0.714799 O\n",
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{
"id": "mp-9595",
"created_at": "2022-09-04T14:42:51.355632Z",
"structure_string": "Nb2 In2 O8\n1.0\n5.896934 0.000000 0.000000\n0.000000 4.920793 0.000000\n0.000000 0.082368 5.222856\nNb In O\n2 2 8\ndirect\n0.178183 0.000000 0.750000 Nb\n0.821817 0.000000 0.250000 Nb\n0.680883 0.500000 0.750000 In\n0.319117 0.500000 0.250000 In\n0.619161 0.739731 0.401755 O\n0.619161 0.260269 0.098245 O\n0.380839 0.260269 0.598245 O\n0.380839 0.739731 0.901755 O\n0.103033 0.785614 0.437305 O\n0.103033 0.214386 0.062695 O\n0.896967 0.214386 0.562695 O\n0.896967 0.785614 0.937305 O\n",
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{
"id": "mp-1219899",
"created_at": "2022-09-04T14:42:51.357575Z",
"structure_string": "Pr3 Al28 Cu8\n1.0\n6.622634 2.587177 0.000000\n-6.622634 2.587177 0.000000\n0.000000 2.295753 18.781768\nPr Al Cu\n3 28 8\ndirect\n0.329905 0.329905 0.834340 Pr\n0.670095 0.670095 0.165660 Pr\n0.000000 0.000000 0.500000 Pr\n0.902736 0.541499 0.051353 Al\n0.234614 0.876728 0.383936 Al\n0.567459 0.210398 0.716904 Al\n0.097264 0.458501 0.948647 Al\n0.432541 0.789602 0.283096 Al\n0.765386 0.123272 0.616064 Al\n0.458501 0.097264 0.948647 Al\n0.789602 0.432541 0.283096 Al\n0.123272 0.765386 0.616064 Al\n0.541499 0.902736 0.051353 Al\n0.876728 0.234614 0.383936 Al\n0.210398 0.567459 0.716904 Al\n0.680557 0.913231 0.904627 Al\n0.023410 0.248603 0.240518 Al\n0.356531 0.582799 0.572848 Al\n0.319443 0.086769 0.095373 Al\n0.643469 0.417201 0.427152 Al\n0.976590 0.751397 0.759482 Al\n0.086769 0.319443 0.095373 Al\n0.417201 0.643469 0.427152 Al\n0.751397 0.976590 0.759482 Al\n0.913231 0.680557 0.904627 Al\n0.248603 0.023410 0.240518 Al\n0.582799 0.356531 0.572848 Al\n0.500000 0.500000 0.000000 Al\n0.832582 0.832582 0.333538 Al\n0.167418 0.167418 0.666462 Al\n0.000000 0.000000 0.000000 Al\n0.333875 0.333875 0.333543 Cu\n0.666125 0.666125 0.666457 Cu\n0.666760 0.167822 0.168120 Cu\n0.000000 0.500000 0.500000 Cu\n0.333240 0.832178 0.831880 Cu\n0.167822 0.666760 0.168120 Cu\n0.500000 0.000000 0.500000 Cu\n0.832178 0.333240 0.831880 Cu\n",
"nsites": 39,
"nelements": 3,
"elements": [
"Pr",
"Al",
"Cu"
],
"chemical_system": "Al-Cu-Pr",
"density": 4.351421397256759,
"density_atomic": 0.06059562141617349,
"volume": 643.6108598036519,
"volume_molar": 9.938244083082608,
"formula_full": "Pr3 Al28 Cu8",
"formula_reduced": "Pr3(Al7Cu2)4",
"formula_anonymous": "A3B8C28",
"energy": -160.49060231,
"energy_per_atom": -4.115143648974359,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -160.49060231,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1127058,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:13.741000Z",
"spacegroup": 12
},
{
"id": "mp-7194",
"created_at": "2022-09-04T14:42:51.358959Z",
"structure_string": "Tb2 Cu2 As4\n1.0\n3.913787 0.000000 0.000000\n0.000000 3.913787 0.000000\n0.000000 0.000000 9.923271\nTb Cu As\n2 2 4\ndirect\n0.000000 0.500000 0.761886 Tb\n0.500000 0.000000 0.238114 Tb\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 As\n0.500000 0.500000 0.000000 As\n0.000000 0.500000 0.340113 As\n0.500000 0.000000 0.659887 As\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Tb",
"Cu",
"As"
],
"chemical_system": "As-Cu-Tb",
"density": 8.134668832392379,
"density_atomic": 0.052630895850383504,
"volume": 152.00197280969724,
"volume_molar": 11.442215950721117,
"formula_full": "Tb2 Cu2 As4",
"formula_reduced": "TbCuAs2",
"formula_anonymous": "ABC2",
"energy": -42.72110242,
"energy_per_atom": -5.3401378025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.72110242,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.3e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:55.870000Z",
"spacegroup": 129
}
]
}