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{
"id": "mp-554701",
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{
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{
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"structure_string": "Dy2 Cl2 O2\n1.0\n3.910189 0.000000 0.000000\n0.000000 3.910189 0.000000\n0.000000 0.000000 6.723644\nDy Cl O\n2 2 2\ndirect\n0.000000 0.500000 0.166866 Dy\n0.500000 0.000000 0.833134 Dy\n0.000000 0.500000 0.627766 Cl\n0.500000 0.000000 0.372234 Cl\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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{
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"structure_string": "V4 Si16 O40\n1.0\n7.399465 0.000000 0.000000\n0.000000 7.399465 0.000000\n0.000000 0.000000 15.675158\nV Si O\n4 16 40\ndirect\n0.500000 0.000000 0.575412 V\n0.000000 0.500000 0.924588 V\n0.000000 0.500000 0.424588 V\n0.500000 0.000000 0.075412 V\n0.172940 0.255008 0.649964 Si\n0.827060 0.744992 0.649964 Si\n0.255008 0.172940 0.850036 Si\n0.755008 0.327060 0.649964 Si\n0.244992 0.672940 0.649964 Si\n0.327060 0.755008 0.850036 Si\n0.672940 0.244992 0.850036 Si\n0.744992 0.827060 0.850036 Si\n0.327060 0.244992 0.350036 Si\n0.672940 0.755008 0.350036 Si\n0.244992 0.327060 0.149964 Si\n0.744992 0.172940 0.350036 Si\n0.255008 0.827060 0.350036 Si\n0.172940 0.744992 0.149964 Si\n0.827060 0.255008 0.149964 Si\n0.755008 0.672940 0.149964 Si\n0.277290 0.107069 0.591544 O\n0.722710 0.892931 0.591544 O\n0.107069 0.277290 0.908456 O\n0.607069 0.222710 0.591544 O\n0.392931 0.777290 0.591544 O\n0.222710 0.607069 0.908456 O\n0.777290 0.392931 0.908456 O\n0.892931 0.722710 0.908456 O\n0.222710 0.392931 0.408456 O\n0.777290 0.607069 0.408456 O\n0.392931 0.222710 0.091544 O\n0.892931 0.277290 0.408456 O\n0.107069 0.722710 0.408456 O\n0.277290 0.892931 0.091544 O\n0.722710 0.107069 0.091544 O\n0.251417 0.042511 0.371576 O\n0.607069 0.777290 0.091544 O\n0.751417 0.542511 0.628424 O\n0.457489 0.248583 0.871576 O\n0.957489 0.251417 0.628424 O\n0.042511 0.748583 0.628424 O\n0.251417 0.957489 0.871576 O\n0.748583 0.042511 0.871576 O\n0.542511 0.751417 0.871576 O\n0.706521 0.706521 0.250000 O\n0.793479 0.206521 0.250000 O\n0.206521 0.793479 0.250000 O\n0.293479 0.293479 0.250000 O\n0.793479 0.793479 0.750000 O\n0.706521 0.293479 0.750000 O\n0.293479 0.706521 0.750000 O\n0.206521 0.206521 0.750000 O\n0.957489 0.748583 0.128424 O\n0.751417 0.457489 0.128424 O\n0.248583 0.542511 0.128424 O\n0.457489 0.751417 0.371576 O\n0.542511 0.248583 0.371576 O\n0.042511 0.251417 0.128424 O\n0.748583 0.957489 0.371576 O\n0.248583 0.457489 0.628424 O\n",
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"formula_full": "V4 Si16 O40",
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"spacegroup": 130
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{
"id": "mp-580364",
"created_at": "2022-09-04T14:42:10.856550Z",
"structure_string": "Ho1 Cu5\n1.0\n0.000000 3.506273 3.506273\n3.506273 0.000000 3.506273\n3.506273 3.506273 0.000000\nHo Cu\n1 5\ndirect\n0.000000 0.000000 0.000000 Ho\n0.128462 0.623846 0.623846 Cu\n0.623846 0.128462 0.623846 Cu\n0.250000 0.250000 0.250000 Cu\n0.623846 0.623846 0.128462 Cu\n0.623846 0.623846 0.623846 Cu\n",
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{
"id": "mp-1371686",
"created_at": "2022-09-04T14:42:10.857837Z",
"structure_string": "Li6 Mn4 O10\n1.0\n5.077013 0.000000 0.000000\n-0.711774 5.183359 0.000000\n-1.690947 -2.867596 6.881773\nLi Mn O\n6 4 10\ndirect\n0.500743 0.394566 0.704220 Li\n0.511669 0.794835 0.904516 Li\n0.500000 0.000000 0.500000 Li\n0.499257 0.605434 0.295780 Li\n0.488331 0.205165 0.095484 Li\n0.000000 0.500000 0.000000 Li\n0.999815 0.098686 0.801252 Mn\n0.000185 0.901314 0.198748 Mn\n0.999154 0.301543 0.396784 Mn\n0.000846 0.698457 0.603216 Mn\n0.231046 0.068296 0.650477 O\n0.219666 0.432859 0.833878 O\n0.233452 0.670997 0.442999 O\n0.216210 0.221690 0.253018 O\n0.228277 0.873638 0.045655 O\n0.783790 0.778310 0.746982 O\n0.771723 0.126362 0.954345 O\n0.766548 0.329003 0.557001 O\n0.768954 0.931704 0.349523 O\n0.780334 0.567141 0.166122 O\n",
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{
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"id": "mp-35860",
"created_at": "2022-09-04T14:42:10.944905Z",
"structure_string": "Hg1 Mo6 S8\n1.0\n4.538483 -4.776742 0.000000\n4.538483 4.776742 0.000000\n-0.489025 0.000000 6.570841\nHg Mo S\n1 6 8\ndirect\n0.000000 0.000000 0.000000 Hg\n0.407619 0.219464 0.553666 Mo\n0.219464 0.553666 0.407619 Mo\n0.553666 0.407619 0.219464 Mo\n0.592381 0.780536 0.446334 Mo\n0.780536 0.446334 0.592381 Mo\n0.446334 0.592381 0.780536 Mo\n0.226928 0.226928 0.226928 S\n0.773072 0.773072 0.773072 S\n0.381622 0.721968 0.132214 S\n0.721968 0.132214 0.381622 S\n0.132214 0.381622 0.721968 S\n0.618378 0.278032 0.867786 S\n0.278032 0.867786 0.618378 S\n0.867786 0.618378 0.278032 S\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Hg",
"Mo",
"S"
],
"chemical_system": "Hg-Mo-S",
"density": 6.0193673623529795,
"density_atomic": 0.05264993108898565,
"volume": 284.90065779284555,
"volume_molar": 11.438079092300715,
"formula_full": "Hg1 Mo6 S8",
"formula_reduced": "Hg(Mo3S4)2",
"formula_anonymous": "AB6C8",
"energy": -111.77355271,
"energy_per_atom": -7.451570180666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -107.74955271,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003999,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:36.959000Z",
"spacegroup": 148
},
{
"id": "mp-1175343",
"created_at": "2022-09-04T14:42:10.704161Z",
"structure_string": "Li14 Mn10 O24\n1.0\n-3.541914 -4.795643 -0.603542\n6.556782 -4.962431 0.116208\n-5.259903 -0.127154 8.671501\nLi Mn O\n14 10 24\ndirect\n0.166691 0.333300 0.166699 Li\n0.666746 0.833278 0.166642 Li\n0.666694 0.833409 0.666731 Li\n0.166713 0.333351 0.666656 Li\n0.166694 0.833400 0.166658 Li\n0.666693 0.333381 0.166677 Li\n0.838946 0.655530 0.318197 Li\n0.339105 0.155231 0.318236 Li\n0.994143 0.511494 0.015087 Li\n0.494371 0.011180 0.015137 Li\n0.513773 0.992344 0.489732 Li\n0.013044 0.492607 0.489674 Li\n0.819552 0.674246 0.843621 Li\n0.320312 0.173900 0.843648 Li\n0.166456 0.833242 0.666514 Mn\n0.666725 0.333369 0.666868 Mn\n0.495555 0.506107 0.006135 Mn\n0.996106 0.005554 0.005730 Mn\n0.337177 0.661044 0.327569 Mn\n0.837427 0.160598 0.327295 Mn\n0.001676 0.996008 0.496782 Mn\n0.501144 0.497102 0.496569 Mn\n0.832389 0.169688 0.836702 Mn\n0.331480 0.670653 0.836539 Mn\n0.538737 0.251339 0.975508 O\n0.038119 0.751183 0.975695 O\n0.794680 0.415314 0.357781 O\n0.295213 0.915465 0.357590 O\n0.173991 0.579520 0.177838 O\n0.673447 0.079736 0.178153 O\n0.659747 0.586906 0.155215 O\n0.159296 0.087124 0.155542 O\n0.838720 0.928880 0.347462 O\n0.338511 0.429191 0.347553 O\n0.494540 0.737798 0.985848 O\n0.994917 0.237471 0.985764 O\n0.995936 0.770223 0.516133 O\n0.495848 0.271585 0.517002 O\n0.337388 0.896402 0.817148 O\n0.837664 0.395190 0.816432 O\n0.698206 0.087670 0.659294 O\n0.196143 0.588948 0.660143 O\n0.635222 0.578996 0.674071 O\n0.137339 0.077666 0.673079 O\n0.835259 0.938623 0.844028 O\n0.336194 0.438847 0.843545 O\n0.498117 0.728139 0.489288 O\n0.997157 0.227773 0.489786 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.8522886806879004,
"density_atomic": 0.10805530412730364,
"volume": 444.21697192624214,
"volume_molar": 5.5732023602516625,
"formula_full": "Li14 Mn10 O24",
"formula_reduced": "Li7Mn5O12",
"formula_anonymous": "A5B7C12",
"energy": -339.68619796,
"energy_per_atom": -7.076795790833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -306.51819796,
"band_gap": 0.4948999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.0071475,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.940000Z",
"spacegroup": 2
}
]
}