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{
"id": "mp-7962",
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{
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{
"id": "mp-21124",
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"structure_string": "Sr2 In8 Pt2\n1.0\n2.305978 -8.657302 0.000000\n2.305978 8.657302 0.000000\n0.000000 0.000000 7.623275\nSr In Pt\n2 8 2\ndirect\n0.125717 0.874283 0.750000 Sr\n0.874283 0.125717 0.250000 Sr\n0.315379 0.684621 0.950353 In\n0.500000 0.500000 0.500000 In\n0.684621 0.315379 0.450353 In\n0.684621 0.315379 0.049647 In\n0.315379 0.684621 0.549647 In\n0.067440 0.932560 0.250000 In\n0.932560 0.067440 0.750000 In\n0.500000 0.500000 0.000000 In\n0.775273 0.224727 0.750000 Pt\n0.224727 0.775273 0.250000 Pt\n",
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{
"id": "mp-675066",
"created_at": "2022-09-04T14:39:18.507334Z",
"structure_string": "Nb6 Ir2 Se16\n1.0\n3.478596 6.036141 0.000000\n-3.478596 6.036141 0.000000\n0.000000 5.777231 14.093838\nNb Ir Se\n6 2 16\ndirect\n0.018780 0.753702 0.000079 Nb\n0.753702 0.018780 0.500079 Nb\n0.029965 0.215716 0.997842 Nb\n0.492367 0.286475 0.002331 Nb\n0.286475 0.492367 0.502331 Nb\n0.215716 0.029965 0.497842 Nb\n0.751755 0.450368 0.499652 Ir\n0.450368 0.751755 0.999652 Ir\n0.217119 0.982198 0.868655 Se\n0.549322 0.756584 0.598760 Se\n0.238467 0.475532 0.880830 Se\n0.725798 0.488863 0.884704 Se\n0.954532 0.697447 0.400562 Se\n0.525282 0.258918 0.630553 Se\n0.697447 0.954532 0.900562 Se\n0.982198 0.217119 0.368655 Se\n0.258918 0.525282 0.130553 Se\n0.018407 0.297022 0.614920 Se\n0.031062 0.790797 0.619326 Se\n0.297022 0.018407 0.114920 Se\n0.475532 0.238467 0.380830 Se\n0.488863 0.725798 0.384704 Se\n0.790797 0.031062 0.119326 Se\n0.756584 0.549322 0.098760 Se\n",
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{
"id": "mp-1043626",
"created_at": "2022-09-04T14:39:19.055465Z",
"structure_string": "Ca4 Nb4 Sb2 O16\n1.0\n5.498513 0.000000 0.000000\n0.191432 6.923398 0.000000\n0.281497 3.296320 9.734900\nCa Nb Sb O\n4 4 2 16\ndirect\n0.250829 0.446836 0.419250 Ca\n0.241305 0.858530 0.575223 Ca\n0.749171 0.553164 0.580750 Ca\n0.758695 0.141470 0.424777 Ca\n0.257869 0.256810 0.757152 Nb\n0.262857 0.001852 0.246583 Nb\n0.742131 0.743190 0.242848 Nb\n0.737143 0.998148 0.753417 Nb\n0.227638 0.688988 0.995221 Sb\n0.772362 0.311012 0.004779 Sb\n0.900864 0.200421 0.853568 O\n0.606168 0.055549 0.139257 O\n0.099136 0.799579 0.146432 O\n0.393832 0.944451 0.860743 O\n0.416462 0.379266 0.863539 O\n0.078808 0.221147 0.123376 O\n0.583538 0.620734 0.136461 O\n0.921192 0.778853 0.876624 O\n0.523939 0.255842 0.614238 O\n0.975898 0.885791 0.374590 O\n0.643318 0.851652 0.630574 O\n0.849273 0.479295 0.377919 O\n0.356682 0.148348 0.369426 O\n0.150727 0.520705 0.622081 O\n0.024102 0.114209 0.625410 O\n0.476061 0.744158 0.385762 O\n",
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"density_atomic": 0.07015801595683038,
"volume": 370.59200784694815,
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"formula_full": "Ca4 Nb4 Sb2 O16",
"formula_reduced": "Ca2Nb2SbO8",
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"energy": -209.65405293,
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{
"id": "mp-1206372",
"created_at": "2022-09-04T14:39:18.511827Z",
"structure_string": "La1 Mg2 Ag1\n1.0\n0.000000 3.639719 3.639719\n3.639719 0.000000 3.639719\n3.639719 3.639719 0.000000\nLa Mg Ag\n1 2 1\ndirect\n0.000000 0.000000 0.000000 La\n0.250000 0.250000 0.250000 Mg\n0.750000 0.750000 0.750000 Mg\n0.500000 0.500000 0.500000 Ag\n",
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"density": 5.086300520287454,
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{
"id": "mp-1100672",
"created_at": "2022-09-04T14:39:17.413240Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n1.458847 10.388148 0.000000\n-1.458847 10.388148 0.000000\n0.000000 2.919614 9.453157\nLi Mn Co O\n9 2 5 16\ndirect\n0.431462 0.431462 0.795728 Li\n0.318299 0.318299 0.439727 Li\n0.186388 0.186388 0.072603 Li\n0.813360 0.813360 0.929899 Li\n0.687246 0.687246 0.558238 Li\n0.563023 0.563023 0.200604 Li\n0.063002 0.063002 0.670691 Li\n0.936017 0.936017 0.327193 Li\n0.874365 0.874365 0.627938 Li\n0.003094 0.003094 0.994291 Mn\n0.252015 0.252015 0.751049 Mn\n0.748106 0.748106 0.255496 Co\n0.626235 0.626235 0.873640 Co\n0.490008 0.490008 0.507955 Co\n0.372956 0.372956 0.124936 Co\n0.120636 0.120636 0.378833 Co\n0.534233 0.534233 0.859015 O\n0.410578 0.410578 0.466823 O\n0.283791 0.283791 0.102439 O\n0.913564 0.913564 0.975660 O\n0.774516 0.774516 0.616732 O\n0.657335 0.657335 0.224595 O\n0.155715 0.155715 0.740788 O\n0.033739 0.033739 0.350379 O\n0.333499 0.333499 0.785036 O\n0.218554 0.218554 0.399955 O\n0.094576 0.094576 0.009817 O\n0.715654 0.715654 0.891019 O\n0.594557 0.594557 0.523771 O\n0.475386 0.475386 0.130171 O\n0.970648 0.970648 0.649074 O\n0.847443 0.847443 0.265906 O\n",
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"formula_full": "Li9 Mn2 Co5 O16",
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{
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{
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{
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"structure_string": "V4 Zn4 O8\n1.0\n2.949587 0.000000 0.000000\n-1.441956 7.618667 0.000000\n-0.159516 -0.128605 9.455063\nV Zn O\n4 4 8\ndirect\n0.171614 0.831298 0.526041 V\n0.491898 0.524195 0.290186 V\n0.529639 0.493451 0.736380 V\n0.851410 0.186654 0.501281 V\n0.343418 0.068464 0.183002 Zn\n0.692494 0.956178 0.845905 Zn\n0.926561 0.244694 0.001250 Zn\n0.096748 0.784699 0.034732 Zn\n0.421482 0.308442 0.618299 O\n0.098155 0.643219 0.670294 O\n0.923635 0.374901 0.356827 O\n0.600864 0.709275 0.408376 O\n0.742030 0.963881 0.627192 O\n0.006788 0.575040 0.160356 O\n0.281586 0.054442 0.400226 O\n0.014068 0.441831 0.865275 O\n",
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{
"id": "mp-1076215",
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"structure_string": "K4 Nb4 O10\n1.0\n-2.919371 2.947037 8.043480\n2.919371 -2.947037 8.043480\n2.919371 2.947037 -8.043480\nK Nb O\n4 4 10\ndirect\n0.387640 0.865770 0.476188 K\n0.610418 0.134230 0.521871 K\n0.887640 0.411453 0.521871 K\n0.110418 0.588547 0.476188 K\n0.994012 0.000000 0.994012 Nb\n0.494012 0.500000 0.994012 Nb\n0.765242 0.828550 0.093792 Nb\n0.265242 0.171450 0.936692 Nb\n0.750196 0.752772 0.498797 O\n0.746025 0.247228 0.997424 O\n0.250196 0.751399 0.997424 O\n0.246025 0.248601 0.498797 O\n0.863414 0.864510 0.992059 O\n0.127549 0.135490 0.998903 O\n0.363414 0.371355 0.998903 O\n0.627549 0.628645 0.992059 O\n0.091505 0.887914 0.479419 O\n0.591505 0.112086 0.203591 O\n",
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{
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"structure_string": "Mg12 B2 Mo2\n1.0\n4.532924 0.000000 0.000000\n0.000000 5.941834 0.000000\n0.000000 0.000000 11.341388\nMg B Mo\n12 2 2\ndirect\n0.000000 0.242532 0.575242 Mg\n0.000000 0.757468 0.575242 Mg\n0.000000 0.500000 0.828085 Mg\n0.500000 0.764153 0.908926 Mg\n0.500000 0.235847 0.908926 Mg\n0.500000 0.500000 0.674796 Mg\n0.000000 0.742532 0.075242 Mg\n0.000000 0.257468 0.075242 Mg\n0.000000 0.000000 0.328085 Mg\n0.500000 0.264153 0.408926 Mg\n0.500000 0.735847 0.408926 Mg\n0.500000 0.000000 0.174796 Mg\n0.500000 0.000000 0.738440 B\n0.500000 0.500000 0.238440 B\n0.000000 0.000000 0.790343 Mo\n0.000000 0.500000 0.290343 Mo\n",
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"Mg",
"B",
"Mo"
],
"chemical_system": "B-Mg-Mo",
"density": 2.7460890155789937,
"density_atomic": 0.052378712878708954,
"volume": 305.4676054574019,
"volume_molar": 11.497305735528865,
"formula_full": "Mg12 B2 Mo2",
"formula_reduced": "Mg6BMo",
"formula_anonymous": "ABC6",
"energy": -47.83442319,
"energy_per_atom": -2.989651449375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.83442319,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0067735,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.544000Z",
"spacegroup": 38
}
]
}