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{
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{
"id": "mp-1978268",
"created_at": "2022-09-04T14:39:06.060699Z",
"structure_string": "Li14 Mn4 Co6 O24\n1.0\n2.811030 0.148390 0.676560\n-1.588264 11.428565 2.624156\n-2.973433 -0.237420 12.501390\nLi Mn Co O\n14 4 6 24\ndirect\n0.000010 0.833342 0.666646 Li\n0.499969 0.833325 0.166676 Li\n0.998690 0.254827 0.999722 Li\n0.502192 0.251794 0.501396 Li\n0.497851 0.414853 0.831934 Li\n0.001353 0.411839 0.333610 Li\n0.479119 0.593578 0.166020 Li\n0.981262 0.590412 0.667906 Li\n0.520812 0.073088 0.167344 Li\n0.018752 0.076239 0.665404 Li\n0.994474 0.749570 0.008316 Li\n0.495427 0.750204 0.508204 Li\n0.504558 0.916458 0.825144 Li\n0.005537 0.917094 0.325013 Li\n0.515553 0.994201 0.507140 Mn\n0.014300 0.995342 0.007295 Mn\n0.484398 0.672471 0.826137 Mn\n0.985764 0.671336 0.326112 Mn\n0.000013 0.333320 0.666673 Co\n0.484684 0.501876 0.500345 Co\n0.515268 0.164774 0.833005 Co\n0.500031 0.333339 0.166661 Co\n0.981502 0.500634 0.999471 Co\n0.018549 0.166050 0.333847 Co\n0.526478 0.111710 0.998398 O\n0.026983 0.109858 0.498190 O\n0.973039 0.556814 0.835115 O\n0.473442 0.554987 0.334956 O\n0.008341 0.443494 0.163743 O\n0.478835 0.450885 0.664425 O\n0.991703 0.223170 0.169585 O\n0.521188 0.215763 0.668912 O\n0.491331 0.281917 0.337036 O\n0.993456 0.282806 0.832711 O\n0.508709 0.384753 0.996283 O\n0.006544 0.383851 0.500622 O\n0.465157 0.619908 0.993432 O\n0.967177 0.620722 0.491292 O\n0.534865 0.046768 0.339881 O\n0.032781 0.045927 0.842067 O\n0.995553 0.778223 0.835377 O\n0.496303 0.777202 0.334423 O\n0.503639 0.889477 0.998948 O\n0.004463 0.888457 0.497920 O\n0.508949 0.962908 0.652898 O\n0.009015 0.963833 0.153538 O\n0.491066 0.703755 0.680401 O\n0.990916 0.702846 0.179822 O\n",
"nsites": 48,
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"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.087376223837956,
"density_atomic": 0.11204324037049754,
"volume": 428.40603182554,
"volume_molar": 5.374836304346753,
"formula_full": "Li14 Mn4 Co6 O24",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy": -314.44435319,
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"band_gap": 0.3621000000000003,
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"total_magnetization": 12.0016207,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.291000Z",
"spacegroup": 2
},
{
"id": "mp-1029316",
"created_at": "2022-09-04T14:39:06.312615Z",
"structure_string": "Na2 Zr1 N2\n1.0\n1.678643 -2.907495 0.000000\n1.678643 2.907495 0.000000\n0.000000 0.000000 8.885520\nNa Zr N\n2 1 2\ndirect\n0.666667 0.333333 0.293268 Na\n0.333333 0.666667 0.706732 Na\n0.000000 0.000000 0.000000 Zr\n0.666667 0.333333 0.868626 N\n0.333333 0.666667 0.131374 N\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Na",
"Zr",
"N"
],
"chemical_system": "N-Na-Zr",
"density": 3.163104232150393,
"density_atomic": 0.05764741526252922,
"volume": 86.7341575893689,
"volume_molar": 10.446506114064038,
"formula_full": "Na2 Zr1 N2",
"formula_reduced": "Na2ZrN2",
"formula_anonymous": "AB2C2",
"energy": -31.872219150000003,
"energy_per_atom": -6.374443830000001,
"energy_above_hull": null,
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"energy_uncorrected": -31.15021915,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0001932,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.715000Z",
"spacegroup": 164
},
{
"id": "mp-1333085",
"created_at": "2022-09-04T14:39:06.068992Z",
"structure_string": "Sr2 Mg2 Co2 P4 O16\n1.0\n5.543862 0.000000 0.000000\n-1.006126 6.882315 0.000000\n-1.911851 -3.632605 8.428751\nSr Mg Co P O\n2 2 2 4 16\ndirect\n0.200050 0.750818 0.051777 Sr\n0.799950 0.249182 0.948223 Sr\n0.337314 0.732215 0.649841 Mg\n0.662686 0.267785 0.350159 Mg\n0.077196 0.289624 0.558598 Co\n0.922804 0.710376 0.441402 Co\n0.159042 0.188515 0.237346 P\n0.840958 0.811485 0.762654 P\n0.540738 0.721499 0.303582 P\n0.459262 0.278501 0.696418 P\n0.930085 0.664613 0.887409 O\n0.450688 0.263174 0.211337 O\n0.898050 0.036417 0.761159 O\n0.259716 0.420842 0.694259 O\n0.549312 0.736826 0.788663 O\n0.426422 0.170279 0.576092 O\n0.573578 0.829721 0.423908 O\n0.393898 0.129927 0.865957 O\n0.101950 0.963583 0.238841 O\n0.606102 0.870073 0.134043 O\n0.069915 0.335387 0.112591 O\n0.979222 0.194408 0.398325 O\n0.020778 0.805592 0.601675 O\n0.256545 0.583416 0.367858 O\n0.740284 0.579158 0.305741 O\n0.743455 0.416584 0.632142 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
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"O"
],
"chemical_system": "Co-Mg-O-P-Sr",
"density": 3.725945916884731,
"density_atomic": 0.08084686175202242,
"volume": 321.5956616813218,
"volume_molar": 7.448824394039455,
"formula_full": "Sr2 Mg2 Co2 P4 O16",
"formula_reduced": "SrMgCo(PO4)2",
"formula_anonymous": "ABCD2E8",
"energy": -104.84547685,
"energy_per_atom": -4.032518340384615,
"energy_above_hull": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:31.691000Z",
"spacegroup": 2
},
{
"id": "mp-1208478",
"created_at": "2022-09-04T14:39:06.322223Z",
"structure_string": "Tb16 Mg4 Rh4\n1.0\n0.000000 6.883996 6.883996\n6.883996 0.000000 6.883996\n6.883996 6.883996 0.000000\nTb Mg Rh\n16 4 4\ndirect\n0.348062 0.348062 0.348062 Tb\n0.348062 0.348062 0.955814 Tb\n0.348062 0.955814 0.348062 Tb\n0.955814 0.348062 0.348062 Tb\n0.813059 0.186941 0.186941 Tb\n0.186941 0.813059 0.813059 Tb\n0.186941 0.813059 0.186941 Tb\n0.813059 0.186941 0.813059 Tb\n0.186941 0.186941 0.813059 Tb\n0.813059 0.813059 0.186941 Tb\n0.935346 0.564654 0.564654 Tb\n0.564654 0.935346 0.935346 Tb\n0.564654 0.935346 0.564654 Tb\n0.935346 0.564654 0.935346 Tb\n0.564654 0.564654 0.935346 Tb\n0.935346 0.935346 0.564654 Tb\n0.579578 0.579578 0.579578 Mg\n0.579578 0.579578 0.261267 Mg\n0.579578 0.261267 0.579578 Mg\n0.261267 0.579578 0.579578 Mg\n0.142398 0.142398 0.142398 Rh\n0.142398 0.142398 0.572805 Rh\n0.142398 0.572805 0.142398 Rh\n0.572805 0.142398 0.142398 Rh\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Tb",
"Mg",
"Rh"
],
"chemical_system": "Mg-Rh-Tb",
"density": 7.766612802679243,
"density_atomic": 0.036784039317501106,
"volume": 652.4568928617168,
"volume_molar": 16.371613536022906,
"formula_full": "Tb16 Mg4 Rh4",
"formula_reduced": "Tb4MgRh",
"formula_anonymous": "ABC4",
"energy": -119.40547034,
"energy_per_atom": -4.975227930833333,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:23.910000Z",
"spacegroup": 216
},
{
"id": "mp-1303410",
"created_at": "2022-09-04T14:39:06.326430Z",
"structure_string": "Li8 Co6 Ni2 O16\n1.0\n-5.858099 0.041625 0.034589\n0.053052 -3.362102 -4.789614\n0.018707 -6.670549 4.752354\nLi Co Ni O\n8 6 2 16\ndirect\n0.000989 0.996487 0.502316 Li\n0.497318 0.504200 0.998003 Li\n0.250001 0.751364 0.249540 Li\n0.749448 0.248657 0.750004 Li\n0.492857 0.000133 0.504158 Li\n0.004864 0.505110 0.995961 Li\n0.251177 0.248543 0.751635 Li\n0.751074 0.748820 0.246434 Li\n0.006102 0.499194 0.500628 Co\n0.492358 0.995353 0.996260 Co\n0.250425 0.749166 0.747825 Co\n0.247166 0.252685 0.251112 Co\n0.752147 0.749155 0.750921 Co\n0.747940 0.250203 0.246511 Co\n0.503623 0.499671 0.500697 Ni\n0.999731 0.998723 0.000566 Ni\n0.012404 0.485572 0.261884 O\n0.483656 0.995062 0.748186 O\n0.020214 0.503119 0.735008 O\n0.482136 0.020875 0.253403 O\n0.232741 0.269537 0.483681 O\n0.742220 0.758211 0.988966 O\n0.236200 0.726810 0.513170 O\n0.735903 0.236986 0.012048 O\n0.000303 0.965251 0.752126 O\n0.486197 0.477275 0.253547 O\n0.011882 0.025600 0.250946 O\n0.501674 0.533848 0.745923 O\n0.770115 0.269105 0.490542 O\n0.257521 0.764251 0.986332 O\n0.776540 0.723237 0.509764 O\n0.253088 0.247800 0.021903 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Co",
"Ni",
"O"
],
"chemical_system": "Co-Li-Ni-O",
"density": 4.628435231564619,
"density_atomic": 0.11398515654616032,
"volume": 280.7383081238392,
"volume_molar": 5.283267525768785,
"formula_full": "Li8 Co6 Ni2 O16",
"formula_reduced": "Li4Co3NiO8",
"formula_anonymous": "AB3C4D8",
"energy": -200.86008266,
"energy_per_atom": -6.276877583125,
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"updated_at": "2021-11-28T01:34:30.049000Z",
"spacegroup": 1
},
{
"id": "mp-1030613",
"created_at": "2022-09-04T14:39:06.110351Z",
"structure_string": "Te4 Mo2 W2 Se4\n1.0\n1.718936 -2.977284 0.000000\n1.718936 2.977284 0.000000\n0.000000 0.000000 39.098958\nTe Mo W Se\n4 2 2 4\ndirect\n0.000000 0.000000 0.329225 Te\n0.000000 0.000000 0.705246 Te\n0.000000 0.000000 0.234373 Te\n0.000000 0.000000 0.609832 Te\n0.000000 0.000000 0.093909 Mo\n0.333333 0.666667 0.281782 Mo\n0.000000 0.000000 0.469657 W\n0.333333 0.666667 0.657550 W\n0.333333 0.666667 0.052114 Se\n0.333333 0.666667 0.427692 Se\n0.333333 0.666667 0.135757 Se\n0.333333 0.666667 0.511612 Se\n",
"nsites": 12,
"nelements": 4,
"elements": [
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"Mo",
"W",
"Se"
],
"chemical_system": "Mo-Se-Te-W",
"density": 5.7500881773712385,
"density_atomic": 0.02998514105802403,
"volume": 400.19821740304263,
"volume_molar": 20.083749975851706,
"formula_full": "Te4 Mo2 W2 Se4",
"formula_reduced": "Te2MoWSe2",
"formula_anonymous": "ABC2D2",
"energy": -82.14775143,
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"updated_at": "2021-11-28T01:34:24.566000Z",
"spacegroup": 156
},
{
"id": "mp-1215142",
"created_at": "2022-09-04T14:39:06.314981Z",
"structure_string": "Ag4 B4 H4 C48 N36 F72\n1.0\n8.558653 0.000000 0.000000\n0.000000 13.752196 0.000000\n0.000000 0.000000 18.983718\nAg B H C N F\n4 4 4 48 36 72\ndirect\n0.451131 0.137100 0.284748 Ag\n0.048869 0.862900 0.784748 Ag\n0.548869 0.637100 0.215252 Ag\n0.951131 0.362900 0.715252 Ag\n0.698216 0.462921 0.100167 B\n0.801784 0.537079 0.600167 B\n0.301784 0.962921 0.399833 B\n0.198216 0.037079 0.899833 B\n0.748515 0.405321 0.059050 H\n0.751485 0.594679 0.559050 H\n0.251485 0.905321 0.440950 H\n0.248515 0.094679 0.940950 H\n0.593738 0.232821 0.108273 C\n0.906262 0.767179 0.608273 C\n0.406262 0.732821 0.391727 C\n0.093738 0.267179 0.891727 C\n0.198488 0.277692 0.548840 C\n0.301512 0.722308 0.048840 C\n0.801512 0.777692 0.951160 C\n0.698488 0.222308 0.451160 C\n0.392490 0.396187 0.321363 C\n0.107510 0.603813 0.821363 C\n0.607510 0.896187 0.178637 C\n0.892490 0.103813 0.678637 C\n0.481184 0.378391 0.254032 C\n0.018816 0.621609 0.754032 C\n0.518816 0.878391 0.245968 C\n0.981184 0.121609 0.745968 C\n0.573600 0.309368 0.164828 C\n0.926400 0.690632 0.664828 C\n0.426400 0.809368 0.335172 C\n0.073600 0.190632 0.835172 C\n0.080810 0.433526 0.083207 C\n0.419190 0.566474 0.583207 C\n0.919190 0.933526 0.416793 C\n0.580810 0.066474 0.916793 C\n0.995604 0.506947 0.128247 C\n0.504396 0.493053 0.628247 C\n0.004396 0.006947 0.371753 C\n0.495604 0.993053 0.871753 C\n0.454364 0.033376 0.509991 C\n0.045636 0.966624 0.009991 C\n0.545636 0.533376 0.990009 C\n0.954364 0.466624 0.490009 C\n0.041232 0.122502 0.303164 C\n0.458768 0.877498 0.803164 C\n0.958768 0.622502 0.196836 C\n0.541232 0.377498 0.696836 C\n0.083356 0.358675 0.539491 C\n0.416644 0.641325 0.039491 C\n0.916644 0.858675 0.960509 C\n0.583356 0.141325 0.460509 C\n0.107963 0.033013 0.066868 C\n0.392037 0.966987 0.566868 C\n0.892037 0.533013 0.433132 C\n0.607963 0.466987 0.933132 C\n0.009163 0.206635 0.254805 C\n0.490837 0.793365 0.754805 C\n0.990837 0.706635 0.245195 C\n0.509163 0.293365 0.745195 C\n0.497464 0.289155 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