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{
"id": "mp-1198040",
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"structure_string": "Er20 Pb16\n1.0\n-8.138910 0.000000 0.000000\n0.000000 0.000000 -8.195404\n0.000000 -15.572827 0.000000\nEr Pb\n20 16\ndirect\n0.377624 0.840121 0.879844 Er\n0.877624 0.659879 0.620156 Er\n0.622376 0.159879 0.379844 Er\n0.122376 0.340121 0.120156 Er\n0.622376 0.159879 0.120156 Er\n0.122376 0.340121 0.379844 Er\n0.377624 0.840121 0.620156 Er\n0.877624 0.659879 0.879844 Er\n0.534389 0.322806 0.899947 Er\n0.034389 0.177194 0.600053 Er\n0.465611 0.677194 0.399947 Er\n0.965611 0.822806 0.100053 Er\n0.465611 0.677194 0.100053 Er\n0.965611 0.822806 0.399947 Er\n0.534389 0.322806 0.600053 Er\n0.034389 0.177194 0.899947 Er\n0.208592 0.503695 0.750000 Er\n0.708592 0.996305 0.750000 Er\n0.791408 0.496305 0.250000 Er\n0.291408 0.003695 0.250000 Er\n0.280571 0.031814 0.042278 Pb\n0.780571 0.468186 0.457722 Pb\n0.719429 0.968186 0.542278 Pb\n0.219429 0.531814 0.957722 Pb\n0.719429 0.968186 0.957722 Pb\n0.219429 0.531814 0.542278 Pb\n0.280571 0.031814 0.457722 Pb\n0.780571 0.468186 0.042278 Pb\n0.571580 0.627340 0.750000 Pb\n0.071580 0.872660 0.750000 Pb\n0.428420 0.372660 0.250000 Pb\n0.928420 0.127340 0.250000 Pb\n0.345658 0.151472 0.750000 Pb\n0.845658 0.348528 0.750000 Pb\n0.654342 0.848528 0.250000 Pb\n0.154342 0.651472 0.250000 Pb\n",
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{
"id": "mp-1048325",
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"structure_string": "Ba4 Y2 Cr6 O14\n1.0\n3.934750 4.031783 -0.000005\n-3.934755 4.031788 0.000003\n-0.000012 -0.000002 11.631823\nBa Y Cr O\n4 2 6 14\ndirect\n0.500019 0.999990 0.818682 Ba\n0.000017 0.499986 0.818682 Ba\n0.500020 0.999987 0.181311 Ba\n0.000023 0.499986 0.181311 Ba\n0.499987 0.000004 0.500032 Y\n0.999988 0.500005 0.500032 Y\n0.999961 0.000048 0.999888 Cr\n0.499991 0.500003 0.647093 Cr\n0.499992 0.499996 0.352912 Cr\n0.499960 0.500051 0.999886 Cr\n0.999993 0.000005 0.647092 Cr\n0.999992 0.999997 0.352945 Cr\n0.250037 0.249974 0.999963 O\n0.750038 0.749970 0.999962 O\n0.749995 0.249992 0.622239 O\n0.249984 0.750006 0.622239 O\n0.749984 0.250009 0.377855 O\n0.249997 0.749994 0.377854 O\n0.749990 0.750011 0.623432 O\n0.249986 0.250001 0.623432 O\n0.749985 0.749996 0.376637 O\n0.249993 0.250005 0.376637 O\n0.500016 0.499999 0.823147 O\n0.000015 0.999998 0.823148 O\n0.500021 0.499995 0.176793 O\n0.000015 0.999995 0.176802 O\n",
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"formula_full": "Ba4 Y2 Cr6 O14",
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{
"id": "mp-764903",
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"structure_string": "Li12 Fe2 O10 F2\n1.0\n-5.530552 0.000000 0.000000\n2.732952 4.911446 0.000000\n-0.024176 -0.278587 -10.543193\nLi Fe O F\n12 2 10 2\ndirect\n0.978572 0.319768 0.237556 Li\n0.656679 0.330295 0.070957 Li\n0.684732 0.325453 0.567644 Li\n0.739340 0.716567 0.235979 Li\n0.336700 0.975970 0.257744 Li\n0.384559 0.381317 0.364223 Li\n0.634596 0.961839 0.747672 Li\n0.336758 0.324960 0.740726 Li\n0.347054 0.665520 0.067681 Li\n0.325334 0.658038 0.574531 Li\n0.994117 0.379208 0.862699 Li\n0.989934 0.723335 0.743396 Li\n0.008644 0.001504 0.999199 Fe\n0.999269 0.998276 0.499213 Fe\n0.985902 0.028777 0.828679 O\n0.027959 0.038840 0.329415 O\n0.682588 0.973193 0.554568 O\n0.994684 0.700657 0.561584 O\n0.650557 0.340256 0.266063 O\n0.714622 0.693599 0.048586 O\n0.320450 0.302391 0.544239 O\n0.287562 0.643672 0.765040 O\n0.008021 0.317147 0.043611 O\n0.296826 0.994324 0.073440 O\n0.680960 0.333931 0.766328 F\n0.347661 0.644541 0.266896 F\n",
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"elements": [
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"volume": 286.3848305138854,
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"formula_full": "Li12 Fe2 O10 F2",
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{
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"structure_string": "Ni3 S2\n1.0\n2.886657 -2.854825 0.000000\n2.886657 2.854825 0.000000\n0.063312 0.000000 4.059410\nNi S\n3 2\ndirect\n0.756090 0.243910 0.500000 Ni\n0.243910 0.500000 0.756090 Ni\n0.500000 0.756090 0.243910 Ni\n0.254626 0.254626 0.254626 S\n0.745374 0.745374 0.745374 S\n",
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{
"id": "mp-1188485",
"created_at": "2022-09-04T14:39:07.640586Z",
"structure_string": "Li4 B2 F10\n1.0\n-2.627028 2.627028 6.053195\n2.627028 -2.627028 6.053195\n2.627028 2.627028 -6.053195\nLi B F\n4 2 10\ndirect\n0.375000 0.125000 0.750000 Li\n0.875000 0.625000 0.250000 Li\n0.375000 0.625000 0.750000 Li\n0.375000 0.625000 0.250000 Li\n0.000000 0.000000 0.000000 B\n0.750000 0.250000 0.500000 B\n0.250000 0.750000 0.500000 F\n0.500000 0.500000 0.000000 F\n0.066619 0.844925 0.778307 F\n0.594925 0.316619 0.278307 F\n0.038312 0.316619 0.721693 F\n0.066619 0.288312 0.221693 F\n0.683381 0.405075 0.721693 F\n0.155075 0.933381 0.221693 F\n0.711688 0.933381 0.778307 F\n0.683381 0.961688 0.278307 F\n",
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{
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"created_at": "2022-09-04T14:39:07.670015Z",
"structure_string": "U4 Tc4 C8\n1.0\n3.188780 0.000000 0.000000\n0.000000 5.596761 0.000000\n0.000000 0.000000 11.000985\nU Tc C\n4 4 8\ndirect\n0.250000 0.082887 0.857774 U\n0.250000 0.582887 0.642226 U\n0.750000 0.917113 0.142226 U\n0.750000 0.417113 0.357774 U\n0.250000 0.417770 0.102115 Tc\n0.250000 0.917770 0.397885 Tc\n0.750000 0.582230 0.897885 Tc\n0.750000 0.082230 0.602115 Tc\n0.250000 0.158496 0.243660 C\n0.250000 0.658496 0.256340 C\n0.750000 0.841504 0.756340 C\n0.750000 0.341504 0.743660 C\n0.250000 0.743426 0.993367 C\n0.250000 0.243426 0.506633 C\n0.750000 0.256574 0.006633 C\n0.750000 0.756574 0.493367 C\n",
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{
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"structure_string": "Sm4 Cr3 Fe31 C4\n1.0\n4.313100 2.496599 4.141727\n-4.319223 2.492911 4.150292\n-0.012517 -9.943533 8.270816\nSm Cr Fe C\n4 3 31 4\ndirect\n0.665192 0.650681 0.324907 Sm\n0.663562 0.648475 0.824617 Sm\n0.337890 0.351334 0.175383 Sm\n0.340227 0.355036 0.677994 Sm\n0.912263 0.914445 0.957107 Cr\n0.085826 0.086261 0.043558 Cr\n0.093483 0.094719 0.546916 Cr\n0.999433 0.000852 0.249057 Fe\n0.999984 0.999957 0.749621 Fe\n0.999690 0.498329 0.500768 Fe\n0.000289 0.499781 0.999711 Fe\n0.499793 0.000377 0.999372 Fe\n0.498305 0.000270 0.500242 Fe\n0.855138 0.341918 0.170797 Fe\n0.855527 0.340249 0.671513 Fe\n0.340842 0.343765 0.428028 Fe\n0.338876 0.342685 0.928574 Fe\n0.340328 0.857493 0.170750 Fe\n0.339610 0.856346 0.672071 Fe\n0.143040 0.657395 0.329314 Fe\n0.143538 0.660045 0.828425 Fe\n0.660837 0.657915 0.071670 Fe\n0.661759 0.656387 0.571759 Fe\n0.660380 0.143887 0.328672 Fe\n0.661765 0.141985 0.828345 Fe\n0.285592 0.712497 0.498702 Fe\n0.288986 0.714408 0.997836 Fe\n0.712395 0.002443 0.142045 Fe\n0.711507 0.000436 0.641976 Fe\n0.000520 0.281002 0.358505 Fe\n0.999682 0.282222 0.858825 Fe\n0.285054 0.996557 0.356208 Fe\n0.286914 0.998524 0.857527 Fe\n0.001079 0.718050 0.140266 Fe\n0.001029 0.715972 0.641096 Fe\n0.711587 0.284620 0.002093 Fe\n0.710763 0.283073 0.501651 Fe\n0.907382 0.907778 0.453907 Fe\n0.499958 0.500567 0.999824 C\n0.500052 0.500449 0.500195 C\n0.500108 0.000366 0.250053 C\n0.499815 0.000451 0.750121 C\n",
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{
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"structure_string": "Tm2 Te1 O2\n1.0\n1.927556 -3.338625 0.000000\n1.927556 3.338625 0.000000\n0.000000 0.000000 7.142878\nTm Te O\n2 1 2\ndirect\n0.333333 0.666667 0.306261 Tm\n0.666667 0.333333 0.693739 Tm\n0.000000 0.000000 0.000000 Te\n0.333333 0.666667 0.619606 O\n0.666667 0.333333 0.380394 O\n",
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{
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"created_at": "2022-09-04T14:39:07.572108Z",
"structure_string": "Ba8 Sn2 Ge4 S16 Br4\n1.0\n9.107169 0.000000 0.000000\n0.000000 9.292780 0.000000\n0.000000 0.000000 12.108653\nBa Sn Ge S Br\n8 2 4 16 4\ndirect\n0.886345 0.741335 0.082040 Ba\n0.602221 0.255450 0.572676 Ba\n0.102221 0.244550 0.427324 Ba\n0.386345 0.758665 0.917960 Ba\n0.102221 0.755450 0.427324 Ba\n0.386345 0.241335 0.917960 Ba\n0.886345 0.258665 0.082040 Ba\n0.602221 0.744550 0.572676 Ba\n0.022795 0.500000 0.732013 Sn\n0.522795 0.000000 0.267987 Sn\n0.693913 0.500000 0.849780 Ge\n0.799028 0.500000 0.339930 Ge\n0.299028 0.000000 0.660070 Ge\n0.193913 0.000000 0.150220 Ge\n0.829872 0.692568 0.806845 S\n0.702155 0.285622 0.312564 S\n0.202155 0.214378 0.687436 S\n0.329872 0.807432 0.193155 S\n0.202155 0.785622 0.687436 S\n0.329872 0.192568 0.193155 S\n0.829872 0.307432 0.806845 S\n0.702155 0.714378 0.312564 S\n0.630729 0.500000 0.027032 S\n0.862397 0.500000 0.526135 S\n0.362397 0.000000 0.473865 S\n0.130729 0.000000 0.972968 S\n0.989688 0.000000 0.249441 S\n0.513821 0.000000 0.750707 S\n0.013821 0.500000 0.249293 S\n0.489688 0.500000 0.750559 S\n0.143780 0.500000 0.973221 Br\n0.357362 0.500000 0.463474 Br\n0.857362 0.000000 0.536526 Br\n0.643780 0.000000 0.026779 Br\n",
"nsites": 34,
"nelements": 5,
"elements": [
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"Sn",
"Ge",
"S",
"Br"
],
"chemical_system": "Ba-Br-Ge-S-Sn",
"density": 3.9849900887377023,
"density_atomic": 0.03317829252536153,
"volume": 1024.7664184047553,
"volume_molar": 18.150845934572033,
"formula_full": "Ba8 Sn2 Ge4 S16 Br4",
"formula_reduced": "Ba4SnGe2(S4Br)2",
"formula_anonymous": "AB2C2D4E8",
"energy": -171.15917185,
"energy_per_atom": -5.034093289705883,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -160.97517185000004,
"band_gap": 1.9955,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0076808,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.933000Z",
"spacegroup": 31
},
{
"id": "mp-1246531",
"created_at": "2022-09-04T14:39:05.467382Z",
"structure_string": "Sr12 Y8 N16\n1.0\n6.358043 0.000000 0.000000\n0.000000 12.494639 0.000000\n0.000000 0.000000 10.233117\nSr Y N\n12 8 16\ndirect\n0.682605 0.172661 0.396168 Sr\n0.817395 0.827339 0.396168 Sr\n0.682605 0.327339 0.103832 Sr\n0.817395 0.672661 0.103832 Sr\n0.317395 0.827339 0.603832 Sr\n0.182605 0.172661 0.603832 Sr\n0.317395 0.672661 0.896168 Sr\n0.182605 0.327339 0.896168 Sr\n0.750000 0.500000 0.437741 Sr\n0.750000 -0.000000 0.062259 Sr\n0.250000 0.500000 0.562259 Sr\n0.250000 -0.000000 0.937741 Sr\n0.750000 0.500000 0.790358 Y\n0.750000 -0.000000 0.709642 Y\n0.250000 0.500000 0.209642 Y\n0.250000 -0.000000 0.290358 Y\n0.731525 0.250000 0.750000 Y\n0.768475 0.750000 0.750000 Y\n0.268475 0.750000 0.250000 Y\n0.231525 0.250000 0.250000 Y\n0.955795 0.384562 0.666598 N\n0.544205 0.615438 0.666598 N\n0.955795 0.115438 0.833402 N\n0.544205 0.884562 0.833402 N\n0.044205 0.615438 0.333402 N\n0.455795 0.384562 0.333402 N\n0.044205 0.884562 0.166598 N\n0.455795 0.115438 0.166598 N\n0.561347 0.363783 0.880682 N\n0.938653 0.636217 0.880682 N\n0.561347 0.136217 0.619318 N\n0.938653 0.863783 0.619318 N\n0.438653 0.636217 0.119318 N\n0.061347 0.363783 0.119318 N\n0.438653 0.863783 0.380682 N\n0.061347 0.136217 0.380682 N\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Sr",
"Y",
"N"
],
"chemical_system": "N-Sr-Y",
"density": 4.058325005707711,
"density_atomic": 0.044284055615994335,
"volume": 812.9336732879918,
"volume_molar": 13.598891691900386,
"formula_full": "Sr12 Y8 N16",
"formula_reduced": "Sr3Y2N4",
"formula_anonymous": "A2B3C4",
"energy": -240.88505087,
"energy_per_atom": -6.691251413055555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -235.10905087,
"band_gap": 0.7248999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.003935,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.434000Z",
"spacegroup": 52
}
]
}