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{
"id": "mp-1207415",
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"structure_string": "Zr6 Be15 Co8\n1.0\n0.000000 5.501994 5.501994\n5.501994 0.000000 5.501994\n5.501994 5.501994 0.000000\nZr Be Co\n6 15 8\ndirect\n0.711999 0.288001 0.288001 Zr\n0.288001 0.711999 0.711999 Zr\n0.288001 0.711999 0.288001 Zr\n0.711999 0.288001 0.711999 Zr\n0.288001 0.288001 0.711999 Zr\n0.711999 0.711999 0.288001 Zr\n0.321254 0.321254 0.321254 Be\n0.678746 0.678746 0.678746 Be\n0.321254 0.321254 0.036239 Be\n0.321254 0.036239 0.321254 Be\n0.678746 0.678746 0.963761 Be\n0.678746 0.963761 0.678746 Be\n0.036239 0.321254 0.321254 Be\n0.963761 0.678746 0.678746 Be\n0.500000 0.000000 0.000000 Be\n0.000000 0.500000 0.500000 Be\n0.000000 0.500000 0.000000 Be\n0.500000 0.000000 0.500000 Be\n0.000000 0.000000 0.500000 Be\n0.500000 0.500000 0.000000 Be\n0.000000 0.000000 0.000000 Be\n0.124897 0.124897 0.124896 Co\n0.875104 0.875104 0.875103 Co\n0.124897 0.124897 0.625310 Co\n0.124897 0.625311 0.124896 Co\n0.875104 0.875104 0.374689 Co\n0.875104 0.374689 0.875104 Co\n0.625311 0.124897 0.124896 Co\n0.374689 0.875104 0.875103 Co\n",
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{
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},
{
"id": "mp-1175043",
"created_at": "2022-09-04T14:46:54.753931Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n2.971986 0.000000 0.000000\n-1.221451 7.504126 0.000000\n-0.397091 -1.980558 9.661470\nLi Mn Co O\n7 2 3 12\ndirect\n0.094622 0.172114 0.752321 Li\n0.595289 0.175920 0.244862 Li\n0.747698 0.502988 0.752782 Li\n0.244841 0.487397 0.237941 Li\n0.410359 0.830826 0.751550 Li\n0.910410 0.832384 0.252797 Li\n0.657418 0.332491 0.008435 Li\n0.005016 0.006932 0.000446 Mn\n0.829190 0.667561 0.497961 Mn\n0.506395 0.001999 0.502198 Co\n0.163747 0.329640 0.500677 Co\n0.328916 0.651218 0.995544 Co\n0.517998 0.071657 0.890689 O\n0.083903 0.088320 0.387466 O\n0.225819 0.440961 0.883577 O\n0.702618 0.423453 0.383666 O\n0.904734 0.754852 0.889030 O\n0.406143 0.763602 0.383739 O\n0.630973 0.240788 0.617315 O\n0.109284 0.229186 0.119279 O\n0.250986 0.574666 0.616257 O\n0.774750 0.596774 0.113717 O\n0.925664 0.912264 0.615541 O\n0.473227 0.912007 0.102209 O\n",
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"formula_full": "Li7 Mn2 Co3 O12",
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{
"id": "mp-866020",
"created_at": "2022-09-04T14:46:55.188389Z",
"structure_string": "Yb1 Sm1 Hg2\n1.0\n0.000000 3.766563 3.766563\n3.766563 0.000000 3.766563\n3.766563 3.766563 0.000000\nYb Sm Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.500000 Sm\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
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{
"id": "mp-1185676",
"created_at": "2022-09-04T14:46:54.758716Z",
"structure_string": "Mg16 Al12 I1\n1.0\n9.018326 0.000000 0.000000\n-2.774542 8.646857 0.000000\n-2.789608 -3.948542 7.749479\nMg Al I\n16 12 1\ndirect\n0.324286 0.318791 0.323948 Mg\n0.001284 0.999505 0.001429 Mg\n0.001704 0.655942 0.001800 Mg\n0.312756 0.708082 0.312630 Mg\n0.671426 0.986441 0.386151 Mg\n0.598901 0.599344 0.293130 Mg\n0.007941 0.407381 0.691060 Mg\n0.006207 0.012432 0.652450 Mg\n0.719174 0.322983 0.320187 Mg\n0.404185 0.680663 0.997841 Mg\n0.997299 0.681361 0.404284 Mg\n0.320432 0.323292 0.718977 Mg\n0.653240 0.013272 0.006513 Mg\n0.691401 0.408370 0.008604 Mg\n0.293844 0.599133 0.598905 Mg\n0.385201 0.986202 0.670560 Mg\n0.842007 0.187470 0.842877 Al\n0.637117 0.841098 0.636745 Al\n0.346643 0.976903 0.158174 Al\n0.194557 0.370292 0.006840 Al\n0.833951 0.661141 0.642436 Al\n0.179881 0.812891 0.810219 Al\n0.376697 0.184104 0.997259 Al\n0.996121 0.183165 0.376603 Al\n0.810035 0.812027 0.179809 Al\n0.641739 0.659244 0.833251 Al\n0.006485 0.369049 0.193377 Al\n0.158705 0.977411 0.347869 Al\n0.586785 0.262016 0.586076 I\n",
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"volume": 604.3057309143785,
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"formula_full": "Mg16 Al12 I1",
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{
"id": "mp-1206388",
"created_at": "2022-09-04T14:46:55.582601Z",
"structure_string": "Na1 Ag1 C2\n1.0\n3.782456 0.000000 0.000000\n0.000000 3.782456 0.000000\n0.000000 0.000000 5.347967\nNa Ag C\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Ag\n0.000000 0.000000 0.383327 C\n0.000000 0.000000 0.616673 C\n",
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"volume": 76.51322156995178,
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"formula_full": "Na1 Ag1 C2",
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{
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"structure_string": "Dy2 Al3 Co1\n1.0\n4.628565 -2.738341 0.000000\n4.628565 2.738341 0.000000\n3.008514 0.000000 4.457687\nDy Al Co\n2 3 1\ndirect\n0.626519 0.626519 0.626519 Dy\n0.373481 0.373481 0.373481 Dy\n0.000000 0.500000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Co\n",
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},
{
"id": "mp-1211229",
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"structure_string": "La2 Zn6 P6\n1.0\n2.040679 -3.534559 0.000000\n2.040679 3.534559 0.000000\n0.000000 0.000000 20.204615\nLa Zn P\n2 6 6\ndirect\n0.000000 0.000000 0.000000 La\n0.000000 0.000000 0.500000 La\n0.333333 0.666667 0.750000 Zn\n0.666667 0.333333 0.250000 Zn\n0.333333 0.666667 0.129933 Zn\n0.666667 0.333333 0.870067 Zn\n0.666667 0.333333 0.629933 Zn\n0.333333 0.666667 0.370067 Zn\n0.333333 0.666667 0.588204 P\n0.666667 0.333333 0.411796 P\n0.666667 0.333333 0.088204 P\n0.333333 0.666667 0.911796 P\n0.333333 0.666667 0.250000 P\n0.666667 0.333333 0.750000 P\n",
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{
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{
"id": "mp-757942",
"created_at": "2022-09-04T14:46:55.109060Z",
"structure_string": "Li6 Ni6 P6 O24\n1.0\n4.188866 -7.255329 0.000000\n4.188866 7.255329 0.000000\n0.000000 0.000000 7.483711\nLi Ni P O\n6 6 6 24\ndirect\n0.014149 0.682387 0.401878 Li\n0.317613 0.331762 0.401878 Li\n0.668238 0.985851 0.401878 Li\n0.331762 0.014149 0.901878 Li\n0.682387 0.668238 0.901878 Li\n0.985851 0.317613 0.901878 Li\n0.333333 0.666667 0.301157 Ni\n0.333333 0.666667 0.698347 Ni\n0.000000 0.000000 0.133038 Ni\n0.000000 0.000000 0.633038 Ni\n0.666667 0.333333 0.801157 Ni\n0.666667 0.333333 0.198347 Ni\n0.038256 0.674713 0.005178 P\n0.325287 0.363543 0.005178 P\n0.636457 0.961744 0.005178 P\n0.363543 0.038256 0.505178 P\n0.674713 0.636457 0.505178 P\n0.961744 0.325287 0.505178 P\n0.148284 0.928671 0.501462 O\n0.147116 0.722077 0.181579 O\n0.173305 0.740699 0.846735 O\n0.111796 0.533366 0.497361 O\n0.421570 0.888204 0.497361 O\n0.071329 0.219613 0.501462 O\n0.259301 0.432606 0.846735 O\n0.277923 0.425039 0.181579 O\n0.219613 0.148284 0.001462 O\n0.574961 0.852884 0.181579 O\n0.567394 0.826695 0.846735 O\n0.466634 0.578430 0.497361 O\n0.533366 0.421570 0.997361 O\n0.432606 0.173305 0.346735 O\n0.425039 0.147116 0.681579 O\n0.780387 0.851716 0.501462 O\n0.722077 0.574961 0.681579 O\n0.740699 0.567394 0.346735 O\n0.928671 0.780387 0.001462 O\n0.578430 0.111796 0.997361 O\n0.888204 0.466634 0.997361 O\n0.826695 0.259301 0.346735 O\n0.852884 0.277923 0.681579 O\n0.851716 0.071329 0.001462 O\n",
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{
"id": "mp-1246977",
"created_at": "2022-09-04T14:46:55.110941Z",
"structure_string": "Nb2 Cr6 Ag4 S16\n1.0\n6.637987 0.013940 0.000000\n0.043733 13.703877 0.000000\n0.000000 0.000000 5.785296\nNb Cr Ag S\n2 6 4 16\ndirect\n0.250000 0.250000 0.500000 Nb\n0.750000 0.750000 0.500000 Nb\n0.039416 0.249076 0.986708 Cr\n0.960584 0.750924 0.986708 Cr\n0.460584 0.250924 0.013292 Cr\n0.539416 0.749076 0.013292 Cr\n0.750000 0.250000 0.500000 Cr\n0.250000 0.750000 0.500000 Cr\n0.000000 0.000000 0.345637 Ag\n0.500000 0.500000 0.654363 Ag\n0.000000 0.500000 0.023162 Ag\n0.500000 0.000000 0.976838 Ag\n0.255535 0.365056 0.839479 S\n0.744465 0.634944 0.839479 S\n0.753818 0.158588 0.157043 S\n0.246182 0.841412 0.157043 S\n0.244465 0.134944 0.160521 S\n0.755535 0.865056 0.160521 S\n0.746182 0.341412 0.842957 S\n0.253818 0.658588 0.842957 S\n0.989151 0.143955 0.675384 S\n0.010849 0.856045 0.675384 S\n0.510849 0.356045 0.324616 S\n0.489151 0.643955 0.324616 S\n0.991903 0.353693 0.322042 S\n0.008097 0.646307 0.322042 S\n0.508097 0.146307 0.677958 S\n0.491903 0.853693 0.677958 S\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Nb",
"Cr",
"Ag",
"S"
],
"chemical_system": "Ag-Cr-Nb-S",
"density": 4.550958008305367,
"density_atomic": 0.053205374967571814,
"volume": 526.2626194640249,
"volume_molar": 11.318669896923835,
"formula_full": "Nb2 Cr6 Ag4 S16",
"formula_reduced": "NbCr3(AgS4)2",
"formula_anonymous": "AB2C3D8",
"energy": -178.27438607,
"energy_per_atom": -6.366942359642857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -170.22638607,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9990731,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.739000Z",
"spacegroup": 13
},
{
"id": "mp-778069",
"created_at": "2022-09-04T14:46:56.314451Z",
"structure_string": "Li2 Mn2 P4 H10 O18\n1.0\n-7.680394 0.000000 0.000000\n2.326726 7.339632 0.000000\n-0.811285 -3.241851 -7.067041\nLi Mn P H O\n2 2 4 10 18\ndirect\n0.849319 0.780609 0.771997 Li\n0.150681 0.219391 0.228003 Li\n0.738853 0.225285 0.960589 Mn\n0.261147 0.774715 0.039411 Mn\n0.913284 0.682934 0.269524 P\n0.634447 0.040803 0.257173 P\n0.365553 0.959197 0.742827 P\n0.086716 0.317066 0.730476 P\n0.861743 0.295137 0.572175 H\n0.797800 0.926001 0.454638 H\n0.565877 0.344068 0.721758 H\n0.538185 0.302374 0.451501 H\n0.468280 0.494527 0.730468 H\n0.531720 0.505473 0.269532 H\n0.461815 0.697626 0.548499 H\n0.434123 0.655932 0.278242 H\n0.202200 0.073999 0.545362 H\n0.138257 0.704863 0.427825 H\n0.977148 0.181122 0.824365 O\n0.957286 0.411290 0.671358 O\n0.746834 0.089524 0.432291 O\n0.757431 0.047856 0.089187 O\n0.757326 0.512206 0.145180 O\n0.835159 0.810332 0.463476 O\n0.512536 0.163072 0.804206 O\n0.578693 0.451553 0.677187 O\n0.529453 0.208265 0.310629 O\n0.470547 0.791735 0.689371 O\n0.421307 0.548447 0.322813 O\n0.487464 0.836928 0.195794 O\n0.164841 0.189668 0.536524 O\n0.242674 0.487794 0.854820 O\n0.242569 0.952144 0.910813 O\n0.253166 0.910476 0.567709 O\n0.042714 0.588710 0.328642 O\n0.022852 0.818878 0.175635 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Li",
"Mn",
"P",
"H",
"O"
],
"chemical_system": "H-Li-Mn-O-P",
"density": 2.2747043335427586,
"density_atomic": 0.0903664256807698,
"volume": 398.37804504047006,
"volume_molar": 6.66413517479814,
"formula_full": "Li2 Mn2 P4 H10 O18",
"formula_reduced": "LiMnP2H5O9",
"formula_anonymous": "ABC2D5E9",
"energy": -238.82328542,
"energy_per_atom": -6.633980150555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -223.12128542,
"band_gap": 3.812,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9990276,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.866000Z",
"spacegroup": 2
}
]
}