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{
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{
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"created_at": "2022-09-04T14:45:14.121316Z",
"structure_string": "Ba1 Ti1 O3\n1.0\n2.894230 -2.877336 0.000000\n2.894230 2.877336 0.000000\n0.033689 0.000000 4.080992\nBa Ti O\n1 1 3\ndirect\n0.002069 0.002069 0.002069 Ba\n0.516440 0.516440 0.516440 Ti\n0.973753 0.484619 0.484619 O\n0.484619 0.973753 0.484619 O\n0.484619 0.484619 0.973753 O\n",
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{
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"structure_string": "Li4 Mn16 O32\n1.0\n8.346684 0.000000 0.000000\n0.000000 8.346684 0.000000\n0.000000 0.000000 8.346684\nLi Mn O\n4 16 32\ndirect\n0.495149 0.995149 0.504851 Li\n0.995149 0.504851 0.495149 Li\n0.504851 0.495149 0.995149 Li\n0.004851 0.004851 0.004851 Li\n0.876667 0.376667 0.123333 Mn\n0.376667 0.123333 0.876667 Mn\n0.123333 0.876667 0.376667 Mn\n0.623333 0.623333 0.623333 Mn\n0.628254 0.873658 0.881092 Mn\n0.118908 0.128254 0.626342 Mn\n0.373658 0.618908 0.371746 Mn\n0.128254 0.626342 0.118908 Mn\n0.618908 0.371746 0.373658 Mn\n0.873658 0.881092 0.628254 Mn\n0.371746 0.373658 0.618908 Mn\n0.881092 0.628254 0.873658 Mn\n0.626342 0.118908 0.128254 Mn\n0.871746 0.126342 0.381092 Mn\n0.381092 0.871746 0.126342 Mn\n0.126342 0.381092 0.871746 Mn\n0.114212 0.614212 0.885788 O\n0.614212 0.885788 0.114212 O\n0.885788 0.114212 0.614212 O\n0.385788 0.385788 0.385788 O\n0.366677 0.853898 0.360359 O\n0.639641 0.866677 0.646102 O\n0.353898 0.139641 0.633323 O\n0.866677 0.646102 0.639641 O\n0.139641 0.633323 0.353898 O\n0.853898 0.360359 0.366677 O\n0.633323 0.353898 0.139641 O\n0.360359 0.366677 0.853898 O\n0.646102 0.639641 0.866677 O\n0.133323 0.146102 0.860359 O\n0.860359 0.133323 0.146102 O\n0.146102 0.860359 0.133323 O\n0.636057 0.136057 0.363943 O\n0.136057 0.363943 0.636057 O\n0.363943 0.636057 0.136057 O\n0.863943 0.863943 0.863943 O\n0.103740 0.897579 0.618012 O\n0.381988 0.603740 0.602421 O\n0.397579 0.881988 0.896260 O\n0.603740 0.602421 0.381988 O\n0.881988 0.896260 0.397579 O\n0.897579 0.618012 0.103740 O\n0.896260 0.397579 0.881988 O\n0.618012 0.103740 0.897579 O\n0.602421 0.381988 0.603740 O\n0.396260 0.102421 0.118012 O\n0.118012 0.396260 0.102421 O\n0.102421 0.118012 0.396260 O\n",
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{
"id": "mp-567734",
"created_at": "2022-09-04T14:45:14.111686Z",
"structure_string": "Al4 As12 Se16 Cl16\n1.0\n6.602813 10.637104 0.000000\n-6.602813 10.637104 0.000000\n0.000000 8.703165 11.583344\nAl As Se Cl\n4 12 16 16\ndirect\n0.231526 0.311742 0.419948 Al\n0.311742 0.231526 0.919948 Al\n0.768474 0.688258 0.580052 Al\n0.688258 0.768474 0.080052 Al\n0.701069 0.071532 0.614136 As\n0.928468 0.298931 0.885864 As\n0.376591 0.795832 0.551106 As\n0.298931 0.928468 0.385864 As\n0.795832 0.376591 0.051106 As\n0.204168 0.623409 0.948894 As\n0.160188 0.640894 0.576443 As\n0.640894 0.160188 0.076443 As\n0.623409 0.204168 0.448894 As\n0.839812 0.359106 0.423557 As\n0.071532 0.701069 0.114136 As\n0.359106 0.839812 0.923557 As\n0.147628 0.937884 0.585813 Se\n0.200801 0.981667 0.833049 Se\n0.018333 0.799199 0.666951 Se\n0.221847 0.792663 0.380997 Se\n0.799199 0.018333 0.166951 Se\n0.595101 0.339558 0.122311 Se\n0.981667 0.200801 0.333049 Se\n0.207337 0.778153 0.119003 Se\n0.792663 0.221847 0.880997 Se\n0.852372 0.062116 0.414187 Se\n0.660442 0.404899 0.377689 Se\n0.778153 0.207337 0.619003 Se\n0.062116 0.852372 0.914187 Se\n0.937884 0.147628 0.085813 Se\n0.404899 0.660442 0.877689 Se\n0.339558 0.595101 0.622311 Se\n0.944864 0.701384 0.432229 Cl\n0.323107 0.436488 0.399780 Cl\n0.803445 0.625445 0.734535 Cl\n0.374555 0.196555 0.765465 Cl\n0.879391 0.638032 0.055491 Cl\n0.563512 0.676893 0.100220 Cl\n0.638032 0.879391 0.555491 Cl\n0.298616 0.055136 0.067771 Cl\n0.120609 0.361968 0.944509 Cl\n0.055136 0.298616 0.567771 Cl\n0.701384 0.944864 0.932229 Cl\n0.625445 0.803445 0.234535 Cl\n0.436488 0.323107 0.899780 Cl\n0.676893 0.563512 0.600220 Cl\n0.361968 0.120609 0.444509 Cl\n0.196555 0.374555 0.265465 Cl\n",
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{
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"structure_string": "Cu4 Te2 O12\n1.0\n-0.062941 0.000000 -4.702069\n0.000000 -5.042343 0.000000\n-9.014235 0.000000 1.291243\nCu Te O\n4 2 12\ndirect\n0.516640 0.980873 0.678972 Cu\n0.016640 0.519127 0.178972 Cu\n0.483360 0.019127 0.321028 Cu\n0.983360 0.480873 0.821028 Cu\n0.500000 0.500000 0.500000 Te\n0.000000 0.000000 0.000000 Te\n0.732347 0.195296 0.467061 O\n0.232347 0.304704 0.967061 O\n0.267653 0.804704 0.532939 O\n0.767653 0.695296 0.032939 O\n0.805228 0.206588 0.138479 O\n0.305228 0.293412 0.638479 O\n0.194772 0.793412 0.861521 O\n0.694772 0.706588 0.361521 O\n0.751365 0.168711 0.828782 O\n0.251365 0.331289 0.328782 O\n0.248635 0.831289 0.171218 O\n0.748635 0.668711 0.671218 O\n",
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{
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{
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{
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{
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{
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"created_at": "2022-09-04T14:45:14.141471Z",
"structure_string": "Li2 Sn1 Pd1\n1.0\n0.000000 3.150238 3.150238\n3.150238 0.000000 3.150238\n3.150238 3.150238 0.000000\nLi Sn Pd\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Li\n0.500000 0.500000 0.500000 Sn\n0.000000 0.000000 0.000000 Pd\n",
"nsites": 4,
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"elements": [
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"Sn",
"Pd"
],
"chemical_system": "Li-Pd-Sn",
"density": 6.347587701922094,
"density_atomic": 0.06397346851309538,
"volume": 62.52592040059856,
"volume_molar": 9.413497345024002,
"formula_full": "Li2 Sn1 Pd1",
"formula_reduced": "Li2SnPd",
"formula_anonymous": "ABC2",
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"energy_uncorrected": -14.87415886,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:57.949000Z",
"spacegroup": 225
},
{
"id": "mp-1573955",
"created_at": "2022-09-04T14:45:14.135522Z",
"structure_string": "Li8 V4 P8 O28\n1.0\n-1.905902 6.460995 0.056630\n-1.052156 -3.610816 8.062005\n10.717117 -0.065154 -0.272733\nLi V P O\n8 4 8 28\ndirect\n0.808649 0.983882 0.108974 Li\n0.808771 0.983723 0.608936 Li\n0.191360 0.016124 0.391014 Li\n0.191234 0.016264 0.891047 Li\n0.222215 0.746896 0.163886 Li\n0.222110 0.746914 0.663885 Li\n0.777811 0.253120 0.336122 Li\n0.777917 0.253100 0.836103 Li\n0.595063 0.366483 0.544588 V\n0.404828 0.633611 0.955529 V\n0.595124 0.366498 0.044309 V\n0.404808 0.633391 0.455688 V\n0.139349 0.383903 0.113176 P\n0.139217 0.383900 0.613186 P\n0.860656 0.616088 0.386807 P\n0.860765 0.616103 0.886828 P\n0.703593 0.880000 0.308163 P\n0.703676 0.880036 0.808183 P\n0.296419 0.120002 0.191839 P\n0.296333 0.119967 0.691813 P\n0.891411 0.338696 0.029843 O\n0.891279 0.338680 0.529902 O\n0.108594 0.661293 0.470143 O\n0.108708 0.661332 0.970108 O\n0.289082 0.408493 0.025904 O\n0.288935 0.408423 0.525913 O\n0.710925 0.591502 0.474081 O\n0.711049 0.591560 0.974088 O\n0.540874 0.795123 0.161859 O\n0.540876 0.795197 0.661900 O\n0.459146 0.204902 0.338138 O\n0.459145 0.204797 0.838093 O\n0.413576 0.131277 0.088017 O\n0.413493 0.131249 0.588001 O\n0.586417 0.868692 0.411971 O\n0.586513 0.868762 0.911989 O\n0.135285 0.943688 0.181097 O\n0.135120 0.943677 0.681045 O\n0.864730 0.056318 0.318901 O\n0.864888 0.056322 0.818946 O\n0.764017 0.474128 0.260010 O\n0.764094 0.474076 0.760084 O\n0.235989 0.525867 0.239976 O\n0.235936 0.525937 0.739928 O\n0.879839 0.790276 0.345308 O\n0.879843 0.790244 0.845266 O\n0.120164 0.209717 0.154672 O\n0.120172 0.209764 0.654743 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.85391239648568,
"density_atomic": 0.08637713675473627,
"volume": 555.7026060761159,
"volume_molar": 6.971915238519168,
"formula_full": "Li8 V4 P8 O28",
"formula_reduced": "Li2VP2O7",
"formula_anonymous": "AB2C2D7",
"energy": -360.40121724,
"energy_per_atom": -7.5083586925,
"energy_above_hull": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -334.36521724,
"band_gap": 2.9640000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.5e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:58.545000Z",
"spacegroup": 2
},
{
"id": "mp-1201691",
"created_at": "2022-09-04T14:45:14.139518Z",
"structure_string": "Mn2 Te12 O26\n1.0\n7.216953 -5.212867 0.000000\n7.216953 5.212867 0.000000\n3.451654 0.000000 8.206368\nMn Te O\n2 12 26\ndirect\n0.755925 0.755925 0.755925 Mn\n0.244075 0.244075 0.244075 Mn\n0.833763 0.511640 0.444206 Te\n0.444206 0.833763 0.511640 Te\n0.511640 0.444206 0.833763 Te\n0.166237 0.488360 0.555794 Te\n0.555794 0.166237 0.488360 Te\n0.488360 0.555794 0.166237 Te\n0.966846 0.078590 0.678524 Te\n0.678524 0.966846 0.078590 Te\n0.078590 0.678524 0.966846 Te\n0.033154 0.921410 0.321476 Te\n0.321476 0.033154 0.921410 Te\n0.921410 0.321476 0.033154 Te\n0.898561 0.573947 0.604235 O\n0.604235 0.898561 0.573947 O\n0.573947 0.604235 0.898561 O\n0.101439 0.426053 0.395765 O\n0.395765 0.101439 0.426053 O\n0.426053 0.395765 0.101439 O\n0.861894 0.960730 0.617656 O\n0.617656 0.861894 0.960730 O\n0.960730 0.617656 0.861894 O\n0.138106 0.039270 0.382344 O\n0.382344 0.138106 0.039270 O\n0.039270 0.382344 0.138106 O\n0.589129 0.589129 0.589129 O\n0.410871 0.410871 0.410871 O\n0.805210 0.300898 0.553510 O\n0.553510 0.805210 0.300898 O\n0.300898 0.553510 0.805210 O\n0.194790 0.699102 0.446490 O\n0.446490 0.194790 0.699102 O\n0.699102 0.446490 0.194790 O\n0.112375 0.876713 0.800326 O\n0.800326 0.112375 0.876713 O\n0.876713 0.800326 0.112375 O\n0.887625 0.123287 0.199674 O\n0.199674 0.887625 0.123287 O\n0.123287 0.199674 0.887625 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Mn",
"Te",
"O"
],
"chemical_system": "Mn-O-Te",
"density": 5.532031632573307,
"density_atomic": 0.06478112501522383,
"volume": 617.4638058632022,
"volume_molar": 9.296134882783793,
"formula_full": "Mn2 Te12 O26",
"formula_reduced": "MnTe6O13",
"formula_anonymous": "AB6C13",
"energy": -247.25146775,
"energy_per_atom": -6.18128669375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -226.05346775,
"band_gap": 2.3901000000000003,
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"is_magnetic": true,
"total_magnetization": 9.9997061,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:58.742000Z",
"spacegroup": 148
}
]
}