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{
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{
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"formula_full": "Hf1 Mg6 Ni1",
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{
"id": "mp-1216443",
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"structure_string": "V6 Fe1 Ni1\n1.0\n4.666594 0.000000 0.000000\n0.000000 4.666594 0.000000\n0.000000 0.000000 4.666594\nV Fe Ni\n6 1 1\ndirect\n0.000000 0.500000 0.747683 V\n0.500000 0.252317 0.000000 V\n0.747683 0.000000 0.500000 V\n0.000000 0.500000 0.252317 V\n0.500000 0.747683 0.000000 V\n0.252317 0.000000 0.500000 V\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Ni\n",
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"spacegroup": 200
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{
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{
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"created_at": "2022-09-04T14:39:41.796170Z",
"structure_string": "Na6 V10 O46\n1.0\n8.435217 0.000000 0.000000\n-1.492598 10.036914 0.000000\n-2.520795 -3.954799 11.026886\nNa V O\n6 10 46\ndirect\n0.451621 0.211637 0.653778 Na\n0.548379 0.788363 0.346222 Na\n0.457894 0.260422 0.033566 Na\n0.542106 0.739578 0.966434 Na\n0.247036 0.607719 0.474741 Na\n0.752964 0.392281 0.525259 Na\n0.326316 0.189478 0.258760 V\n0.673684 0.810522 0.741240 V\n0.183627 0.983326 0.983737 V\n0.816373 0.016674 0.016263 V\n0.962779 0.207055 0.281932 V\n0.037221 0.792945 0.718068 V\n0.092344 0.292661 0.068204 V\n0.907656 0.707339 0.931796 V\n0.051560 0.906729 0.200299 V\n0.948440 0.093271 0.799701 V\n0.056960 0.085036 0.112435 O\n0.943040 0.914964 0.887565 O\n0.301137 0.317499 0.171542 O\n0.698863 0.682501 0.828458 O\n0.110856 0.706413 0.608165 O\n0.889144 0.293587 0.391835 O\n0.163241 0.149978 0.934892 O\n0.836759 0.850022 0.065108 O\n0.010053 0.660354 0.806915 O\n0.989947 0.339646 0.193085 O\n0.048870 0.774219 0.252124 O\n0.951130 0.225781 0.747876 O\n0.366457 0.072306 0.099545 O\n0.633543 0.927694 0.900455 O\n0.122071 0.427268 0.022206 O\n0.877929 0.572732 0.977794 O\n0.241164 0.886460 0.859679 O\n0.758836 0.113540 0.140321 O\n0.122434 0.831913 0.045567 O\n0.877566 0.168087 0.954433 O\n0.264731 0.013160 0.275555 O\n0.735269 0.986840 0.724445 O\n0.190713 0.264056 0.350878 O\n0.809287 0.735944 0.649122 O\n0.043539 0.969116 0.701866 O\n0.956461 0.030884 0.298134 O\n0.487257 0.742256 0.644230 O\n0.512743 0.257744 0.355770 O\n0.322956 0.432837 0.583081 O\n0.677044 0.567163 0.416919 O\n0.514635 0.148192 0.830216 O\n0.485365 0.851808 0.169784 O\n0.302592 0.531135 0.830279 O\n0.697408 0.468865 0.169721 O\n0.996180 0.540554 0.314071 O\n0.003820 0.459446 0.685929 O\n0.528115 0.569249 0.380275 O\n0.471885 0.430751 0.619725 O\n0.377240 0.737458 0.129398 O\n0.622760 0.262542 0.870602 O\n0.370069 0.433667 0.841597 O\n0.629931 0.566333 0.158403 O\n0.340128 0.912105 0.483821 O\n0.659872 0.087895 0.516179 O\n0.261022 0.001218 0.520679 O\n0.738978 0.998782 0.479321 O\n",
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"formula_full": "Na6 V10 O46",
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"energy": -404.93843367,
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"spacegroup": 2
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{
"id": "mp-1093703",
"created_at": "2022-09-04T14:39:41.799346Z",
"structure_string": "Zr2 Zn1 Cd1\n1.0\n-5.773667 5.998361 8.553931\n5.773667 -5.998361 8.553931\n5.773667 5.998361 -8.553931\nZr Zn Cd\n2 1 1\ndirect\n0.000000 0.240611 0.240611 Zr\n0.000000 0.759389 0.759389 Zr\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 Cd\n",
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"formula_full": "Zr2 Zn1 Cd1",
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"spacegroup": 71
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{
"id": "mp-569334",
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"structure_string": "Nd4 Mn8\n1.0\n2.774026 -4.804754 0.000000\n2.774026 4.804754 0.000000\n0.000000 0.000000 8.367763\nNd Mn\n4 8\ndirect\n0.333333 0.666667 0.057829 Nd\n0.666667 0.333333 0.942171 Nd\n0.333333 0.666667 0.442171 Nd\n0.666667 0.333333 0.557829 Nd\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.837919 0.675839 0.250000 Mn\n0.162081 0.324161 0.750000 Mn\n0.324161 0.162081 0.250000 Mn\n0.162081 0.837919 0.750000 Mn\n0.675839 0.837919 0.750000 Mn\n0.837919 0.162081 0.250000 Mn\n",
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{
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{
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{
"id": "mp-1261382",
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"structure_string": "Mg5 Al1 H21 O17\n1.0\n2.971686 0.063450 7.428856\n1.383078 2.733625 7.471159\n-0.696763 0.350965 48.311812\nMg Al H O\n5 1 21 17\ndirect\n0.053012 0.991779 0.992683 Mg\n0.051449 0.977495 0.159560 Mg\n0.038647 0.991876 0.495596 Mg\n0.050664 0.980416 0.328156 Mg\n0.037304 0.006870 0.658514 Mg\n0.038614 0.006253 0.825277 Al\n0.471394 0.382346 0.066346 H\n0.177790 0.952324 0.237195 H\n0.640163 0.606593 0.081062 H\n0.546335 0.370732 0.221210 H\n0.120410 0.021783 0.403037 H\n0.666886 0.464575 0.268361 H\n0.526444 0.330001 0.400017 H\n0.991562 0.107409 0.567594 H\n0.783127 0.839736 0.302990 H\n0.645259 0.504426 0.433093 H\n0.470792 0.365275 0.570470 H\n0.713115 0.377700 0.735522 H\n0.699230 0.897521 0.482383 H\n0.615621 0.557860 0.594636 H\n0.366908 0.427883 0.741779 H\n0.016120 0.513421 0.828963 H\n0.509298 0.081082 0.653037 H\n0.544617 0.629003 0.761889 H\n0.537823 0.407188 0.884299 H\n0.696711 0.597016 0.909642 H\n0.987212 0.019993 0.914580 H\n0.450364 0.368711 0.051766 O\n0.683881 0.635162 0.089565 O\n0.452529 0.357489 0.218587 O\n0.833623 0.119754 0.257319 O\n0.659473 0.618376 0.263390 O\n0.440462 0.353519 0.390065 O\n0.770896 0.177720 0.426791 O\n0.647244 0.623605 0.432950 O\n0.411850 0.351332 0.561909 O\n0.633820 0.335354 0.588500 O\n0.631173 0.620122 0.602299 O\n0.376657 0.338233 0.734668 O\n0.401278 0.682328 0.740224 O\n0.612444 0.621054 0.773180 O\n0.459886 0.382877 0.880370 O\n0.764227 0.380475 0.891088 O\n0.700352 0.661997 0.918878 O\n",
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"formula_full": "Mg5 Al1 H21 O17",
"formula_reduced": "Mg5AlH21O17",
"formula_anonymous": "AB5C17D21",
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"energy_per_atom": -5.590318872272727,
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"energy_uncorrected": -234.29503038,
"band_gap": 2.9647,
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"updated_at": "2021-11-28T01:34:30.391000Z",
"spacegroup": 1
},
{
"id": "mp-28471",
"created_at": "2022-09-04T14:39:42.270028Z",
"structure_string": "Li12 As4 S12\n1.0\n6.696078 0.000000 0.000000\n0.000000 8.144430 0.000000\n0.000000 0.000000 9.902696\nLi As S\n12 4 12\ndirect\n0.116050 0.752172 0.111542 Li\n0.883950 0.247828 0.611542 Li\n0.383950 0.252172 0.111542 Li\n0.616050 0.747828 0.611542 Li\n0.353355 0.078674 0.810050 Li\n0.646645 0.921326 0.310050 Li\n0.448769 0.567526 0.278482 Li\n0.551231 0.432474 0.778482 Li\n0.051231 0.067526 0.278482 Li\n0.948769 0.932474 0.778482 Li\n0.146645 0.578674 0.810050 Li\n0.853355 0.421326 0.310050 Li\n0.097065 0.755097 0.499157 As\n0.902935 0.244903 0.999157 As\n0.402935 0.255097 0.499157 As\n0.597065 0.744903 0.999157 As\n0.791389 0.659245 0.824273 S\n0.208611 0.340755 0.324273 S\n0.708611 0.159245 0.824273 S\n0.291389 0.840755 0.324273 S\n0.220140 0.315837 0.686956 S\n0.779860 0.684163 0.186956 S\n0.357828 0.543019 0.010239 S\n0.642172 0.456981 0.510239 S\n0.142172 0.043019 0.010239 S\n0.857828 0.956981 0.510239 S\n0.279860 0.815837 0.686956 S\n0.720140 0.184163 0.186956 S\n",
"nsites": 28,
"nelements": 3,
"elements": [
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"As",
"S"
],
"chemical_system": "As-Li-S",
"density": 2.3606903694913344,
"density_atomic": 0.05184697056019852,
"volume": 540.0508399519648,
"volume_molar": 11.615222056239157,
"formula_full": "Li12 As4 S12",
"formula_reduced": "Li3AsS3",
"formula_anonymous": "AB3C3",
"energy": -123.20197694,
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"updated_at": "2021-11-28T01:34:32.683000Z",
"spacegroup": 33
},
{
"id": "mp-27770",
"created_at": "2022-09-04T14:39:42.273479Z",
"structure_string": "Rh2 Cl6\n1.0\n5.274281 3.046505 0.000000\n-5.274281 3.046505 0.000000\n0.000000 2.029950 6.196888\nRh Cl\n2 6\ndirect\n0.166683 0.833317 0.000000 Rh\n0.833317 0.166683 0.000000 Rh\n0.429396 0.075621 0.211860 Cl\n0.924379 0.570604 0.788140 Cl\n0.216837 0.216837 0.787697 Cl\n0.783163 0.783163 0.212303 Cl\n0.075621 0.429396 0.211860 Cl\n0.570604 0.924379 0.788140 Cl\n",
"nsites": 8,
"nelements": 2,
"elements": [
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"Cl"
],
"chemical_system": "Cl-Rh",
"density": 3.4898426924280828,
"density_atomic": 0.04017179011504023,
"volume": 199.1447226297445,
"volume_molar": 14.990969391093486,
"formula_full": "Rh2 Cl6",
"formula_reduced": "RhCl3",
"formula_anonymous": "AB3",
"energy": -34.46508628,
"energy_per_atom": -4.308135785,
"energy_above_hull": null,
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"energy_uncorrected": -30.78108628,
"band_gap": 1.5212,
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"total_magnetization": 2.82e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.383000Z",
"spacegroup": 12
}
]
}