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{
"id": "mp-504653",
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"structure_string": "Eu8 Si4 O16\n1.0\n5.643020 0.000000 0.000000\n0.000000 7.110918 0.000000\n0.000000 0.000000 9.853057\nEu Si O\n8 4 16\ndirect\n0.750000 0.842515 0.069986 Eu\n0.250000 0.157485 0.930014 Eu\n0.750000 0.342515 0.430014 Eu\n0.250000 0.657485 0.569986 Eu\n0.750000 0.500053 0.802992 Eu\n0.250000 0.499947 0.197008 Eu\n0.750000 0.000053 0.697008 Eu\n0.250000 0.999947 0.302992 Eu\n0.750000 0.279985 0.081438 Si\n0.250000 0.720015 0.918562 Si\n0.750000 0.779985 0.418562 Si\n0.250000 0.220015 0.581438 Si\n0.750000 0.509384 0.070117 O\n0.250000 0.490616 0.929883 O\n0.750000 0.009384 0.429883 O\n0.250000 0.990616 0.570117 O\n0.750000 0.180360 0.928264 O\n0.250000 0.819640 0.071736 O\n0.750000 0.680360 0.571736 O\n0.250000 0.319640 0.428264 O\n0.509970 0.202932 0.158207 O\n0.009970 0.797068 0.841793 O\n0.990030 0.702932 0.341793 O\n0.490030 0.297068 0.658207 O\n0.490030 0.797068 0.841793 O\n0.990030 0.202932 0.158207 O\n0.009970 0.297068 0.658207 O\n0.509970 0.702932 0.341793 O\n",
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{
"id": "mp-1069950",
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{
"id": "mp-729405",
"created_at": "2022-09-04T14:46:13.291052Z",
"structure_string": "Pr16 S12 N8\n1.0\n4.996878 9.044755 0.000000\n-4.996878 9.044755 0.000000\n0.000000 9.005407 9.163036\nPr S N\n16 12 8\ndirect\n0.284184 0.367172 0.563428 Pr\n0.817045 0.915237 0.025336 Pr\n0.917100 0.806344 0.529589 Pr\n0.712385 0.634817 0.441843 Pr\n0.358551 0.286312 0.062260 Pr\n0.387144 0.797688 0.318819 Pr\n0.190695 0.572438 0.748102 Pr\n0.612138 0.202914 0.688922 Pr\n0.799415 0.390754 0.814467 Pr\n0.632595 0.722429 0.934434 Pr\n0.083828 0.188407 0.478269 Pr\n0.581935 0.191379 0.242228 Pr\n0.185247 0.078618 0.977237 Pr\n0.806026 0.423152 0.256943 Pr\n0.426868 0.812572 0.754459 Pr\n0.203162 0.607093 0.187405 Pr\n0.907511 0.895021 0.225671 S\n0.479455 0.524965 0.250627 S\n0.611166 0.112950 0.511452 S\n0.885334 0.385117 0.993837 S\n0.526289 0.480756 0.746001 S\n0.899770 0.907197 0.720745 S\n0.096784 0.101020 0.780257 S\n0.388734 0.893582 0.490053 S\n0.003099 0.494697 0.502888 S\n0.099951 0.093536 0.280261 S\n0.112408 0.609605 0.004814 S\n0.496387 0.997908 0.005383 S\n0.702734 0.680963 0.741944 N\n0.685643 0.702259 0.244206 N\n0.356407 0.808159 0.964768 N\n0.321101 0.303008 0.752159 N\n0.302560 0.313166 0.260160 N\n0.643681 0.185146 0.034609 N\n0.186030 0.639935 0.538056 N\n0.810420 0.350970 0.465545 N\n",
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},
{
"id": "mp-1092278",
"created_at": "2022-09-04T14:46:13.130349Z",
"structure_string": "Mn2 B4 Mo4\n1.0\n5.793464 0.000000 0.000000\n0.000000 5.793464 0.000000\n0.000000 0.000000 3.137353\nMn B Mo\n2 4 4\ndirect\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.114018 0.614018 0.000000 B\n0.885982 0.385982 0.000000 B\n0.614018 0.885982 0.000000 B\n0.385982 0.114018 0.000000 B\n0.677322 0.177322 0.500000 Mo\n0.322678 0.822678 0.500000 Mo\n0.177322 0.322678 0.500000 Mo\n0.822678 0.677322 0.500000 Mo\n",
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"formula_full": "Mn2 B4 Mo4",
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},
{
"id": "mp-1172918",
"created_at": "2022-09-04T14:46:13.248491Z",
"structure_string": "Fe4 P10 O30\n1.0\n8.418560 0.000000 0.000000\n0.000000 5.275429 0.000000\n0.000000 4.472635 12.966162\nFe P O\n4 10 30\ndirect\n0.288271 0.070684 0.039252 Fe\n0.289343 0.929525 0.460216 Fe\n0.710657 0.929525 0.960216 Fe\n0.711729 0.070684 0.539252 Fe\n0.932734 0.004587 0.746458 P\n0.509688 0.521899 0.358794 P\n0.511678 0.476563 0.646818 P\n0.488322 0.476563 0.146818 P\n0.820123 0.335226 0.099432 P\n0.171919 0.669394 0.897597 P\n0.490312 0.521899 0.858794 P\n0.179877 0.335226 0.599432 P\n0.828081 0.669394 0.397597 P\n0.067266 0.004587 0.246458 P\n0.205421 0.116520 0.554423 O\n0.323654 0.670689 0.823667 O\n0.805732 0.881338 0.447663 O\n0.960337 0.745958 0.310502 O\n0.939305 0.236561 0.196157 O\n0.482772 0.765905 0.076475 O\n0.838298 0.096002 0.820331 O\n0.194268 0.881338 0.947663 O\n0.399401 0.703650 0.387547 O\n0.619094 0.278256 0.623093 O\n0.851790 0.383922 0.466524 O\n0.855323 0.919325 0.661789 O\n0.794579 0.116520 0.054423 O\n0.535578 0.241635 0.434364 O\n0.464422 0.241635 0.934364 O\n0.039663 0.745958 0.810502 O\n0.440971 0.476921 0.258508 O\n0.135484 0.610461 0.533038 O\n0.676346 0.670689 0.323667 O\n0.517228 0.765905 0.576475 O\n0.380906 0.278256 0.123093 O\n0.060695 0.236561 0.696157 O\n0.161702 0.096002 0.320331 O\n0.600599 0.703650 0.887547 O\n0.337253 0.358459 0.665987 O\n0.864516 0.610461 0.033038 O\n0.144677 0.919325 0.161789 O\n0.662747 0.358459 0.165987 O\n0.559029 0.476921 0.758508 O\n0.148210 0.383922 0.966524 O\n",
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"formula_full": "Fe4 P10 O30",
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{
"id": "mp-863732",
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"structure_string": "Pm2 Pt1 Rh1\n1.0\n0.000000 3.558095 3.558095\n3.558095 0.000000 3.558095\n3.558095 3.558095 0.000000\nPm Pt Rh\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Pm\n0.750000 0.750000 0.750000 Pm\n0.500000 0.500000 0.500000 Pt\n0.000000 0.000000 0.000000 Rh\n",
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{
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"structure_string": "Na1 Mg14 Si1\n1.0\n6.326066 -0.007713 0.000000\n-3.169712 5.490102 0.000000\n0.000000 0.000000 10.447570\nNa Mg Si\n1 14 1\ndirect\n0.166286 0.833143 0.125000 Na\n0.166557 0.333278 0.625000 Mg\n0.167272 0.833635 0.625000 Mg\n0.667287 0.335461 0.125000 Mg\n0.666357 0.332457 0.625000 Mg\n0.667287 0.831825 0.125000 Mg\n0.666357 0.833899 0.625000 Mg\n0.332184 0.169586 0.373761 Mg\n0.332184 0.169586 0.876239 Mg\n0.332184 0.662599 0.373761 Mg\n0.332184 0.662599 0.876239 Mg\n0.835815 0.167908 0.371060 Mg\n0.835815 0.167908 0.878940 Mg\n0.831000 0.665500 0.378900 Mg\n0.831000 0.665500 0.871100 Mg\n0.170232 0.335115 0.125000 Si\n",
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{
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{
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{
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"structure_string": "Ba2 Yb4 O8\n1.0\n-3.501917 3.501917 5.169347\n3.501917 -3.501917 5.169347\n3.501917 3.501917 -5.169347\nBa Yb O\n2 4 8\ndirect\n0.750000 0.250000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.875000 0.625000 0.250000 Yb\n0.375000 0.125000 0.750000 Yb\n0.375000 0.625000 0.250000 Yb\n0.375000 0.625000 0.750000 Yb\n0.150514 0.433581 0.283067 O\n0.183581 0.400514 0.783067 O\n0.617447 0.400514 0.216933 O\n0.599486 0.382553 0.783067 O\n0.150514 0.867447 0.716933 O\n0.132553 0.849486 0.283067 O\n0.566419 0.849486 0.716933 O\n0.599486 0.816419 0.216933 O\n",
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{
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"id": "mp-1216551",
"created_at": "2022-09-04T14:46:13.202081Z",
"structure_string": "Tm2 Al2 Cu2\n1.0\n-2.685789 2.690278 3.740550\n2.685789 -2.690278 3.740550\n2.685789 2.690278 -3.740550\nTm Al Cu\n2 2 2\ndirect\n0.125137 0.875137 0.250000 Tm\n0.874863 0.124863 0.750000 Tm\n0.000000 0.500000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.500000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Tm",
"Al",
"Cu"
],
"chemical_system": "Al-Cu-Tm",
"density": 7.970543331254593,
"density_atomic": 0.055499202657129716,
"volume": 108.10966126968688,
"volume_molar": 10.850859961366245,
"formula_full": "Tm2 Al2 Cu2",
"formula_reduced": "TmAlCu",
"formula_anonymous": "ABC",
"energy": -27.01658388,
"energy_per_atom": -4.50276398,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.01658388,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004798,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:26.226000Z",
"spacegroup": 74
}
]
}