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{
"id": "mp-1095754",
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{
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{
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"structure_string": "Li4 Ti3 V3 Sn2 O16\n1.0\n3.005595 5.207744 0.000000\n-3.005595 5.207744 0.000000\n0.000000 0.134723 9.857284\nLi Ti V Sn O\n4 3 3 2 16\ndirect\n0.665696 0.665696 0.104429 Li\n0.998032 0.998032 0.006805 Li\n0.002596 0.002596 0.508660 Li\n0.332483 0.332483 0.602450 Li\n0.341644 0.833424 0.784866 Ti\n0.833424 0.341644 0.784866 Ti\n0.170228 0.170228 0.282474 Ti\n0.824351 0.824351 0.788095 V\n0.170663 0.659444 0.286881 V\n0.659444 0.170663 0.286881 V\n0.669251 0.669251 0.506289 Sn\n0.338243 0.338243 0.009745 Sn\n0.326609 0.844431 0.398954 O\n0.518460 0.518460 0.666301 O\n0.651665 0.651665 0.897396 O\n0.005385 0.005385 0.695285 O\n0.003951 0.003951 0.191993 O\n0.844431 0.326609 0.398954 O\n0.504832 0.963903 0.656720 O\n0.963903 0.504832 0.656720 O\n0.165527 0.165527 0.896107 O\n0.842838 0.842838 0.402844 O\n0.034721 0.473416 0.160341 O\n0.473416 0.034721 0.160341 O\n0.326509 0.326509 0.393891 O\n0.169211 0.678740 0.900726 O\n0.482713 0.482713 0.162550 O\n0.678740 0.169211 0.900726 O\n",
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{
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"created_at": "2022-09-04T14:41:45.213904Z",
"structure_string": "Er6 Fe2 Ge6\n1.0\n2.030700 -5.194474 0.000000\n2.030700 5.194474 0.000000\n0.000000 0.000000 13.494208\nEr Fe Ge\n6 2 6\ndirect\n0.792065 0.207935 0.399608 Er\n0.207935 0.792065 0.600392 Er\n0.792065 0.207935 0.100392 Er\n0.207935 0.792065 0.899608 Er\n0.506496 0.493504 0.250000 Er\n0.493504 0.506496 0.750000 Er\n0.500000 0.500000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.074581 0.925419 0.407948 Ge\n0.925419 0.074581 0.592052 Ge\n0.074581 0.925419 0.092052 Ge\n0.925419 0.074581 0.907948 Ge\n0.227319 0.772681 0.250000 Ge\n0.772681 0.227319 0.750000 Ge\n",
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{
"id": "mp-1214008",
"created_at": "2022-09-04T14:41:45.242045Z",
"structure_string": "Ca4 Nd1 B3 O10\n1.0\n8.090728 4.093184 0.000000\n-8.090728 4.093184 0.000000\n0.000000 0.723453 3.557996\nCa Nd B O\n4 1 3 10\ndirect\n0.448823 0.675478 0.722816 Ca\n0.675478 0.448823 0.722816 Ca\n0.757246 0.120636 0.050776 Ca\n0.120636 0.757246 0.050776 Ca\n0.204426 0.204426 0.392642 Nd\n0.825549 0.825549 0.096529 B\n0.447425 0.057341 0.476471 B\n0.057341 0.447425 0.476471 B\n0.258284 0.968616 0.475475 O\n0.968616 0.258284 0.475475 O\n0.381116 0.381116 0.811532 O\n0.665699 0.815157 0.143996 O\n0.815157 0.665699 0.143996 O\n0.998550 0.998550 0.000729 O\n0.504921 0.966553 0.669685 O\n0.966553 0.504921 0.669685 O\n0.580023 0.237657 0.280513 O\n0.237657 0.580023 0.280513 O\n",
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{
"id": "mp-686003",
"created_at": "2022-09-04T14:41:45.251654Z",
"structure_string": "Ce4 Y6 O17\n1.0\n3.281468 0.000000 1.894556\n1.093823 3.093797 1.894556\n-0.568631 -0.402083 38.876018\nCe Y O\n4 6 17\ndirect\n0.006357 0.006357 0.698093 Ce\n0.006603 0.006603 0.798019 Ce\n0.006858 0.006858 0.597943 Ce\n0.007529 0.007529 0.897741 Ce\n0.008070 0.008070 0.997579 Y\n0.988561 0.988561 0.103432 Y\n0.010329 0.010329 0.196901 Y\n0.010454 0.010454 0.396864 Y\n0.989835 0.989835 0.503049 Y\n0.989337 0.989337 0.303199 Y\n0.248522 0.248522 0.125443 O\n0.783354 0.783354 0.064994 O\n0.249229 0.249229 0.325231 O\n0.717019 0.717019 0.184894 O\n0.784676 0.784676 0.264597 O\n0.247689 0.247689 0.525693 O\n0.717172 0.717172 0.384848 O\n0.246571 0.246571 0.626029 O\n0.784573 0.784573 0.464628 O\n0.246535 0.246535 0.726039 O\n0.748196 0.748196 0.575541 O\n0.246434 0.246434 0.826070 O\n0.747729 0.747729 0.675681 O\n0.249126 0.249126 0.925262 O\n0.747985 0.747985 0.775605 O\n0.749378 0.749378 0.875187 O\n0.711879 0.711879 0.986436 O\n",
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{
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"structure_string": "Zn10 B6 Ir14\n1.0\n2.822775 0.000000 0.000000\n0.000000 11.465643 0.000000\n0.000000 0.000000 12.243201\nZn B Ir\n10 6 14\ndirect\n0.500000 0.936810 0.157263 Zn\n0.500000 0.563190 0.157263 Zn\n0.500000 0.365693 0.639270 Zn\n0.500000 0.134307 0.639270 Zn\n0.500000 0.063190 0.842737 Zn\n0.500000 0.436810 0.842737 Zn\n0.500000 0.750000 0.034266 Zn\n0.500000 0.865693 0.360730 Zn\n0.500000 0.634307 0.360730 Zn\n0.500000 0.250000 0.965734 Zn\n0.500000 0.880810 0.588878 B\n0.500000 0.380810 0.411122 B\n0.500000 0.250000 0.226297 B\n0.500000 0.119190 0.411122 B\n0.500000 0.619190 0.588878 B\n0.500000 0.750000 0.773703 B\n0.000000 0.593491 0.942462 Ir\n0.000000 0.886818 0.724240 Ir\n0.000000 0.906509 0.942462 Ir\n0.000000 0.250000 0.475416 Ir\n0.000000 0.250000 0.784363 Ir\n0.000000 0.406509 0.057538 Ir\n0.000000 0.613182 0.724240 Ir\n0.000000 0.113182 0.275760 Ir\n0.000000 0.386818 0.275760 Ir\n0.000000 0.000000 0.500000 Ir\n0.000000 0.750000 0.524584 Ir\n0.000000 0.750000 0.215637 Ir\n0.000000 0.093491 0.057538 Ir\n0.000000 0.500000 0.500000 Ir\n",
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{
"id": "mp-1235191",
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"structure_string": "Rb4 Li1 Se4 O14\n1.0\n7.061782 4.174646 0.005619\n7.061782 -4.174646 0.005619\n-0.543667 0.000000 -7.809771\nRb Li Se O\n4 1 4 14\ndirect\n0.178510 0.515951 0.339783 Rb\n0.484049 0.821490 0.160217 Rb\n0.777324 0.537758 0.605300 Rb\n0.462242 0.222676 0.894700 Rb\n0.868766 0.131234 0.750000 Li\n0.722362 0.073561 0.382653 Se\n0.926439 0.277638 0.117347 Se\n0.289940 0.912896 0.643533 Se\n0.087104 0.710060 0.856467 Se\n0.688328 0.205105 0.568358 O\n0.794894 0.311672 0.931642 O\n0.350433 0.759229 0.481647 O\n0.240770 0.649567 0.018353 O\n0.520614 0.164142 0.267616 O\n0.835858 0.479386 0.232384 O\n0.461672 0.859327 0.787700 O\n0.140673 0.538328 0.712300 O\n0.785640 0.851618 0.427120 O\n0.148382 0.214360 0.072880 O\n0.170185 0.134337 0.600459 O\n0.865663 0.829815 0.899541 O\n0.898406 0.101594 0.250000 O\n0.101744 0.898256 0.750000 O\n",
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{
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"structure_string": "Er4 Co6 Si10\n1.0\n0.000000 0.000000 5.526338\n4.770440 5.545143 2.763169\n-4.770440 5.545143 2.763169\nEr Co Si\n4 6 10\ndirect\n0.366445 0.869065 0.398045 Er\n0.633555 0.130935 0.601955 Er\n0.866445 0.398045 0.869065 Er\n0.133555 0.601955 0.130935 Er\n0.750000 0.000000 0.000000 Co\n0.250000 0.000000 0.000000 Co\n0.136299 0.251608 0.475793 Co\n0.863701 0.748392 0.524207 Co\n0.636299 0.475793 0.251608 Co\n0.363701 0.524207 0.748392 Co\n0.750000 0.500000 0.500000 Si\n0.250000 0.500000 0.500000 Si\n0.519328 0.230672 0.230672 Si\n0.980672 0.769328 0.769328 Si\n0.480672 0.769328 0.769328 Si\n0.019328 0.230672 0.230672 Si\n0.102264 0.054386 0.741086 Si\n0.897736 0.945614 0.258914 Si\n0.602264 0.741086 0.054386 Si\n0.397736 0.258914 0.945614 Si\n",
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{
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"volume_molar": 20.91639118719243,
"formula_full": "Pr3 Er1",
"formula_reduced": "Pr3Er",
"formula_anonymous": "AB3",
"energy": -18.87809383,
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"formation_energy": null,
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"energy_uncorrected": -18.87809383,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:27.840000Z",
"spacegroup": 221
},
{
"id": "mp-1219126",
"created_at": "2022-09-04T14:41:34.784392Z",
"structure_string": "Sm2 Fe4 Ni4 B2\n1.0\n2.535067 -4.362025 0.000000\n2.535067 4.362025 0.000000\n0.000000 0.000000 7.049933\nSm Fe Ni B\n2 4 4 2\ndirect\n0.000000 0.000000 0.002410 Sm\n0.000000 0.000000 0.494195 Sm\n0.500000 0.500000 0.286566 Fe\n0.000000 0.500000 0.715268 Fe\n0.500000 0.000000 0.715268 Fe\n0.500000 0.500000 0.712304 Fe\n0.336379 0.663621 0.998889 Ni\n0.663621 0.336379 0.998889 Ni\n0.000000 0.500000 0.290491 Ni\n0.500000 0.000000 0.290491 Ni\n0.334531 0.665469 0.497638 B\n0.665469 0.334531 0.497638 B\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Sm",
"Fe",
"Ni",
"B"
],
"chemical_system": "B-Fe-Ni-Sm",
"density": 8.312410438013238,
"density_atomic": 0.07696418387994725,
"volume": 155.91667961708302,
"volume_molar": 7.824601595715807,
"formula_full": "Sm2 Fe4 Ni4 B2",
"formula_reduced": "SmFe2Ni2B",
"formula_anonymous": "ABC2D2",
"energy": -83.00684209,
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"total_magnetization": 5.7588794,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.842000Z",
"spacegroup": 35
}
]
}