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{
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"results": [
{
"id": "mp-1100539",
"created_at": "2022-09-04T14:47:41.174938Z",
"structure_string": "Li9 Mn7 O16\n1.0\n6.061034 0.000000 0.000000\n-1.533939 -6.335604 0.000000\n-2.110683 0.171974 -7.734477\nLi Mn O\n9 7 16\ndirect\n0.619815 0.125975 0.874607 Li\n0.621983 0.626639 0.373748 Li\n0.873849 0.379032 0.630143 Li\n0.864116 0.863548 0.122235 Li\n0.126151 0.620968 0.369857 Li\n0.135884 0.136452 0.877765 Li\n0.380185 0.874025 0.125393 Li\n0.378017 0.373361 0.626252 Li\n0.500000 0.500000 0.000000 Li\n0.749178 0.251115 0.244178 Mn\n0.000000 0.500000 0.000000 Mn\n0.742460 0.748306 0.756528 Mn\n0.000000 0.000000 0.500000 Mn\n0.250822 0.748885 0.755822 Mn\n0.257540 0.251694 0.243472 Mn\n0.500000 0.000000 0.500000 Mn\n0.446322 0.190571 0.080664 O\n0.454457 0.699225 0.566127 O\n0.706993 0.454541 0.817213 O\n0.708259 0.949822 0.314533 O\n0.947811 0.705096 0.572400 O\n0.961090 0.205626 0.061216 O\n0.207735 0.955190 0.317262 O\n0.169466 0.459165 0.828647 O\n0.792265 0.044810 0.682738 O\n0.830534 0.540835 0.171353 O\n0.052189 0.294904 0.427600 O\n0.038910 0.794374 0.938784 O\n0.293007 0.545459 0.182787 O\n0.291741 0.050178 0.685467 O\n0.553678 0.809429 0.919336 O\n0.545543 0.300775 0.433873 O\n",
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"elements": [
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"formula_full": "Li9 Mn7 O16",
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"spacegroup": 2
},
{
"id": "mp-1214139",
"created_at": "2022-09-04T14:47:41.182457Z",
"structure_string": "Ce6 Ni20 P13\n1.0\n6.376861 -11.045048 0.000000\n6.376861 11.045048 0.000000\n0.000000 0.000000 3.814171\nCe Ni P\n6 20 13\ndirect\n0.530677 0.812781 0.000000 Ce\n0.282104 0.469323 0.000000 Ce\n0.187219 0.717896 0.000000 Ce\n0.813284 0.280875 0.500000 Ce\n0.467591 0.186716 0.500000 Ce\n0.719125 0.532409 0.500000 Ce\n0.805978 0.911537 0.000000 Ni\n0.105559 0.194022 0.000000 Ni\n0.088463 0.894441 0.000000 Ni\n0.333333 0.666667 0.500000 Ni\n0.928486 0.082167 0.500000 Ni\n0.153681 0.071514 0.500000 Ni\n0.917833 0.846319 0.500000 Ni\n0.666667 0.333333 0.000000 Ni\n0.563600 0.586019 0.000000 Ni\n0.022418 0.436400 0.000000 Ni\n0.413981 0.977582 0.000000 Ni\n0.684181 0.754565 0.500000 Ni\n0.070384 0.315819 0.500000 Ni\n0.245435 0.929616 0.500000 Ni\n0.977358 0.566217 0.500000 Ni\n0.588859 0.022642 0.500000 Ni\n0.433783 0.411141 0.500000 Ni\n0.757887 0.077218 0.000000 Ni\n0.319331 0.242113 0.000000 Ni\n0.922782 0.680669 0.000000 Ni\n0.479801 0.612472 0.500000 P\n0.132671 0.520199 0.500000 P\n0.387528 0.867329 0.500000 P\n0.724924 0.955735 0.500000 P\n0.230811 0.275076 0.500000 P\n0.044265 0.769189 0.500000 P\n0.867038 0.479763 0.000000 P\n0.612725 0.132962 0.000000 P\n0.520237 0.387275 0.000000 P\n0.954406 0.232194 0.000000 P\n0.277789 0.045594 0.000000 P\n0.767806 0.722211 0.000000 P\n0.000000 0.000000 0.000000 P\n",
"nsites": 39,
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"elements": [
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],
"chemical_system": "Ce-Ni-P",
"density": 7.470696354736104,
"density_atomic": 0.07258717481806366,
"volume": 537.2849969399093,
"volume_molar": 8.296425332841803,
"formula_full": "Ce6 Ni20 P13",
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"spacegroup": 174
},
{
"id": "mp-1222178",
"created_at": "2022-09-04T14:47:39.718935Z",
"structure_string": "Mn2 Fe8 Bi10 O30\n1.0\n5.745434 0.000000 0.000000\n-2.708087 9.406151 0.000000\n-2.567802 -2.514122 11.992822\nMn Fe Bi O\n2 8 10 30\ndirect\n0.612815 0.943296 0.167162 Mn\n0.112032 0.444286 0.667763 Mn\n0.205478 0.343695 0.964049 Fe\n0.808842 0.744568 0.765570 Fe\n0.403517 0.144345 0.565197 Fe\n0.005736 0.543879 0.365384 Fe\n0.502527 0.042858 0.865300 Fe\n0.705224 0.843637 0.465089 Fe\n0.311203 0.246390 0.266419 Fe\n0.902191 0.643974 0.065025 Fe\n0.293495 0.699933 0.901059 Bi\n0.887345 0.099805 0.697995 Bi\n0.496847 0.501588 0.498509 Bi\n0.098034 0.904330 0.300224 Bi\n0.691556 0.299067 0.098010 Bi\n0.993742 0.000819 0.998300 Bi\n0.599378 0.401017 0.796281 Bi\n0.193118 0.799930 0.598348 Bi\n0.796484 0.201094 0.399477 Bi\n0.385007 0.598930 0.195163 Bi\n0.100512 0.968233 0.493220 O\n0.705516 0.368193 0.296671 O\n0.280598 0.758112 0.091420 O\n0.902721 0.167299 0.896952 O\n0.520150 0.569659 0.694994 O\n0.026971 0.638887 0.235901 O\n0.631259 0.040027 0.037837 O\n0.218409 0.438801 0.831774 O\n0.835495 0.840442 0.636120 O\n0.437962 0.239604 0.436515 O\n0.460419 0.068886 0.245513 O\n0.047805 0.464659 0.046698 O\n0.658227 0.870900 0.849141 O\n0.244305 0.271267 0.646021 O\n0.852572 0.669648 0.447339 O\n0.673056 0.850467 0.303513 O\n0.275968 0.247950 0.105347 O\n0.875898 0.647222 0.904258 O\n0.466688 0.043388 0.704166 O\n0.074486 0.450216 0.508340 O\n0.830149 0.829345 0.113896 O\n0.440328 0.228966 0.914536 O\n0.048213 0.629727 0.714081 O\n0.640860 0.027438 0.514711 O\n0.241793 0.430047 0.316295 O\n0.990792 0.103572 0.261581 O\n0.567051 0.498772 0.053116 O\n0.173197 0.897599 0.857596 O\n0.749199 0.290256 0.658737 O\n0.373230 0.698578 0.456584 O\n",
"nsites": 50,
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"elements": [
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"O"
],
"chemical_system": "Bi-Fe-Mn-O",
"density": 8.010147877354406,
"density_atomic": 0.0771460740966578,
"volume": 648.1211206853383,
"volume_molar": 7.8061532365921105,
"formula_full": "Mn2 Fe8 Bi10 O30",
"formula_reduced": "MnFe4(BiO3)5",
"formula_anonymous": "AB4C5D15",
"energy": -356.83223228,
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"updated_at": "2021-11-28T01:38:15.751000Z",
"spacegroup": 1
},
{
"id": "mp-557296",
"created_at": "2022-09-04T14:47:42.716492Z",
"structure_string": "Sr2 Mn1 Sb1 O6\n1.0\n-2.798368 2.798368 4.157746\n2.798368 -2.798368 4.157746\n2.798368 2.798368 -4.157746\nSr Mn Sb O\n2 1 1 6\ndirect\n0.750000 0.250000 0.500000 Sr\n0.250000 0.750000 0.500000 Sr\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Sb\n0.737297 0.737297 0.000000 O\n0.246481 0.246481 0.492961 O\n0.246481 0.753519 0.000000 O\n0.753519 0.753519 0.507039 O\n0.262703 0.262703 0.000000 O\n0.753519 0.246481 0.000000 O\n",
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"elements": [
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],
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"density": 5.711312974900795,
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"volume": 130.23496496638916,
"volume_molar": 7.842932909012641,
"formula_full": "Sr2 Mn1 Sb1 O6",
"formula_reduced": "Sr2MnSbO6",
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"energy": -72.03589581,
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"spacegroup": 139
},
{
"id": "mp-1213629",
"created_at": "2022-09-04T14:47:40.667661Z",
"structure_string": "Fe4 S8 N4 O80\n1.0\n11.327984 0.000000 0.000000\n0.000000 11.327984 0.000000\n0.000000 0.000000 11.327984\nFe S N O\n4 8 4 80\ndirect\n0.500000 0.500000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.229034 0.229034 0.229034 S\n0.770966 0.770966 0.770966 S\n0.270966 0.770966 0.729034 S\n0.770966 0.729034 0.270966 S\n0.729034 0.229034 0.270966 S\n0.229034 0.270966 0.729034 S\n0.729034 0.270966 0.770966 S\n0.270966 0.729034 0.229034 S\n0.000000 0.000000 0.000000 N\n0.500000 0.000000 0.500000 N\n0.000000 0.500000 0.500000 N\n0.500000 0.500000 0.000000 N\n0.978436 0.941111 0.353032 O\n0.021564 0.058889 0.646968 O\n0.521564 0.058889 0.853032 O\n0.021564 0.441111 0.146968 O\n0.353032 0.978436 0.941111 O\n0.478436 0.941111 0.146968 O\n0.978436 0.558889 0.853032 O\n0.646968 0.021564 0.058889 O\n0.478436 0.558889 0.646968 O\n0.853032 0.521564 0.058889 O\n0.521564 0.441111 0.353032 O\n0.146968 0.478436 0.941111 O\n0.146968 0.021564 0.441111 O\n0.853032 0.978436 0.558889 O\n0.646968 0.478436 0.558889 O\n0.353032 0.521564 0.441111 O\n0.941111 0.353032 0.978436 O\n0.058889 0.646968 0.021564 O\n0.441111 0.146968 0.021564 O\n0.558889 0.853032 0.978436 O\n0.558889 0.646968 0.478436 O\n0.441111 0.353032 0.521564 O\n0.058889 0.853032 0.521564 O\n0.941111 0.146968 0.478436 O\n0.037114 0.508940 0.367076 O\n0.962886 0.491060 0.632924 O\n0.462886 0.491060 0.867076 O\n0.962886 0.008940 0.132924 O\n0.367076 0.037114 0.508940 O\n0.537114 0.508940 0.132924 O\n0.037114 0.991060 0.867076 O\n0.632924 0.962886 0.491060 O\n0.537114 0.991060 0.632924 O\n0.867076 0.462886 0.491060 O\n0.462886 0.008940 0.367076 O\n0.132924 0.537114 0.508940 O\n0.132924 0.962886 0.008940 O\n0.867076 0.037114 0.991060 O\n0.632924 0.537114 0.991060 O\n0.367076 0.462886 0.008940 O\n0.508940 0.367076 0.037114 O\n0.491060 0.632924 0.962886 O\n0.008940 0.132924 0.962886 O\n0.991060 0.867076 0.037114 O\n0.991060 0.632924 0.537114 O\n0.008940 0.367076 0.462886 O\n0.491060 0.867076 0.462886 O\n0.508940 0.132924 0.537114 O\n0.113649 0.210335 0.288795 O\n0.886351 0.789665 0.711205 O\n0.386351 0.789665 0.788795 O\n0.886351 0.710335 0.211205 O\n0.288795 0.113649 0.210335 O\n0.613649 0.210335 0.211205 O\n0.113649 0.289665 0.788795 O\n0.711205 0.886351 0.789665 O\n0.613649 0.289665 0.711205 O\n0.788795 0.386351 0.789665 O\n0.386351 0.710335 0.288795 O\n0.211205 0.613649 0.210335 O\n0.211205 0.886351 0.710335 O\n0.788795 0.113649 0.289665 O\n0.711205 0.613649 0.289665 O\n0.288795 0.386351 0.710335 O\n0.210335 0.288795 0.113649 O\n0.789665 0.711205 0.886351 O\n0.710335 0.211205 0.886351 O\n0.289665 0.788795 0.113649 O\n0.289665 0.711205 0.613649 O\n0.710335 0.288795 0.386351 O\n0.789665 0.788795 0.386351 O\n0.210335 0.211205 0.613649 O\n0.304788 0.304788 0.304788 O\n0.695212 0.695212 0.695212 O\n0.195212 0.695212 0.804788 O\n0.695212 0.804788 0.195212 O\n0.804788 0.304788 0.195212 O\n0.304788 0.195212 0.804788 O\n0.804788 0.195212 0.695212 O\n0.195212 0.804788 0.304788 O\n",
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"formula_full": "Fe4 S8 N4 O80",
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"formula_anonymous": "ABC2D20",
"energy": -489.50660175,
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"updated_at": "2021-11-28T01:38:16.321000Z",
"spacegroup": 205
},
{
"id": "mp-1100825",
"created_at": "2022-09-04T14:47:39.757249Z",
"structure_string": "Zn3 Mo3 O8\n1.0\n3.185155 5.306903 0.000000\n-3.185155 5.306903 0.000000\n0.000000 3.520858 5.144999\nZn Mo O\n3 3 8\ndirect\n0.000000 0.000000 0.000000 Zn\n0.375413 0.375413 0.391687 Zn\n0.624587 0.624587 0.608313 Zn\n0.000000 0.000000 0.500000 Mo\n0.500000 0.000000 0.000000 Mo\n0.000000 0.500000 0.000000 Mo\n0.237552 0.237552 0.252196 O\n0.762397 0.762397 0.219562 O\n0.230675 0.763485 0.740729 O\n0.763485 0.230675 0.740729 O\n0.762448 0.762448 0.747804 O\n0.237603 0.237603 0.780438 O\n0.769325 0.236515 0.259271 O\n0.236515 0.769325 0.259271 O\n",
"nsites": 14,
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"volume": 173.93501194427262,
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"formula_full": "Zn3 Mo3 O8",
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"spacegroup": 12
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{
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"structure_string": "Mn4 Fe2 N4\n1.0\n2.853950 0.000000 0.000000\n0.000000 2.854766 0.000000\n0.000000 0.000000 11.420362\nMn Fe N\n4 2 4\ndirect\n0.256166 0.250000 0.901538 Mn\n0.256166 0.250000 0.598462 Mn\n0.743834 0.750000 0.098462 Mn\n0.743834 0.750000 0.401538 Mn\n0.238475 0.250000 0.250000 Fe\n0.761525 0.750000 0.750000 Fe\n0.243916 0.250000 0.412496 N\n0.243916 0.250000 0.087504 N\n0.756084 0.750000 0.587504 N\n0.756084 0.750000 0.912496 N\n",
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"formula_full": "Mn4 Fe2 N4",
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{
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}