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{
"id": "mp-1047318",
"created_at": "2022-09-04T14:40:38.156406Z",
"structure_string": "Ca2 Ti4 O8\n1.0\n0.000000 4.442215 4.442215\n4.442215 0.000000 4.442215\n4.442215 4.442215 0.000000\nCa Ti O\n2 4 8\ndirect\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 Ca\n0.625000 0.625000 0.125000 Ti\n0.625000 0.125000 0.625000 Ti\n0.625000 0.625000 0.625000 Ti\n0.125000 0.625000 0.625000 Ti\n0.857718 0.426846 0.857718 O\n0.857718 0.857718 0.857718 O\n0.426846 0.857718 0.857718 O\n0.392282 0.392282 0.823154 O\n0.823154 0.392282 0.392282 O\n0.392282 0.392282 0.392282 O\n0.857718 0.857718 0.426846 O\n0.392282 0.823154 0.392282 O\n",
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{
"id": "mp-1112472",
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"structure_string": "K2 Eu1 Ag1 Cl6\n1.0\n0.000000 5.385172 5.385172\n5.385172 0.000000 5.385172\n5.385172 5.385172 0.000000\nK Eu Ag Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Eu\n0.500000 0.500000 0.500000 Ag\n0.747443 0.252557 0.252557 Cl\n0.252557 0.252557 0.747443 Cl\n0.252557 0.747443 0.747443 Cl\n0.252557 0.747443 0.252557 Cl\n0.747443 0.252557 0.747443 Cl\n0.747443 0.747443 0.252557 Cl\n",
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"volume": 312.3408103740692,
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"spacegroup": 225
},
{
"id": "mp-1101716",
"created_at": "2022-09-04T14:40:38.220623Z",
"structure_string": "Na4 Li8 Fe4 P4 C4 O28\n1.0\n6.573557 0.000000 0.000000\n0.117808 8.681964 0.000000\n0.053452 0.481735 10.208945\nNa Li Fe P C O\n4 8 4 4 4 28\ndirect\n0.754122 0.913812 0.120595 Na\n0.766167 0.914380 0.621261 Na\n0.496468 0.745218 0.878238 Na\n0.497477 0.256244 0.624534 Na\n0.971207 0.719862 0.381813 Li\n0.532472 0.720551 0.381384 Li\n0.970720 0.717874 0.889519 Li\n0.477237 0.272320 0.118597 Li\n0.016828 0.270697 0.119579 Li\n0.025872 0.276607 0.619728 Li\n0.239912 0.090891 0.372882 Li\n0.219413 0.097469 0.877488 Li\n0.241088 0.650790 0.117291 Fe\n0.253437 0.654443 0.602265 Fe\n0.760360 0.342783 0.388884 Fe\n0.750418 0.348413 0.894779 Fe\n0.745806 0.581328 0.148744 P\n0.763472 0.581190 0.639446 P\n0.253601 0.410808 0.349365 P\n0.240783 0.416918 0.858713 P\n0.247644 0.963477 0.136771 C\n0.239129 0.957889 0.641260 C\n0.753939 0.043034 0.360926 C\n0.761864 0.050846 0.862187 C\n0.744627 0.893445 0.355457 O\n0.778608 0.901947 0.854581 O\n0.251293 0.928659 0.014481 O\n0.247900 0.925984 0.518466 O\n0.235377 0.853373 0.227738 O\n0.248901 0.845488 0.730671 O\n0.927507 0.675116 0.091728 O\n0.554895 0.676758 0.106826 O\n0.941945 0.681009 0.582954 O\n0.567401 0.669960 0.590978 O\n0.757966 0.571007 0.302455 O\n0.253050 0.577442 0.398642 O\n0.769892 0.572673 0.792288 O\n0.227176 0.577700 0.916812 O\n0.743225 0.415538 0.098679 O\n0.237901 0.421894 0.196174 O\n0.773881 0.417149 0.588672 O\n0.231621 0.433366 0.706219 O\n0.447547 0.317901 0.389632 O\n0.076904 0.310881 0.407785 O\n0.437030 0.326543 0.902423 O\n0.065185 0.310313 0.910921 O\n0.769382 0.131484 0.255191 O\n0.755838 0.141059 0.756998 O\n0.748950 0.107694 0.473010 O\n0.750941 0.112593 0.975427 O\n0.255135 0.106094 0.170674 O\n0.220491 0.099088 0.677867 O\n",
"nsites": 52,
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"elements": [
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],
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"formula_full": "Na4 Li8 Fe4 P4 C4 O28",
"formula_reduced": "NaLi2FePCO7",
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"energy": -371.6875942,
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"spacegroup": 1
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{
"id": "mp-1184955",
"created_at": "2022-09-04T14:40:38.307297Z",
"structure_string": "Li2 Tl1 Cd1\n1.0\n0.000000 3.398199 3.398199\n3.398199 0.000000 3.398199\n3.398199 3.398199 0.000000\nLi Tl Cd\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Li\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Cd\n",
"nsites": 4,
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"elements": [
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"Tl",
"Cd"
],
"chemical_system": "Cd-Li-Tl",
"density": 6.996417994945366,
"density_atomic": 0.05096635470509181,
"volume": 78.48314879777695,
"volume_molar": 11.815914233705941,
"formula_full": "Li2 Tl1 Cd1",
"formula_reduced": "Li2TlCd",
"formula_anonymous": "ABC2",
"energy": -8.10166373,
"energy_per_atom": -2.0254159325,
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"updated_at": "2021-11-28T01:35:03.927000Z",
"spacegroup": 225
},
{
"id": "mp-1110626",
"created_at": "2022-09-04T14:40:38.546779Z",
"structure_string": "Rb1 Na2 Co1 F6\n1.0\n6.247673 0.000000 0.000000\n3.123837 5.410643 0.000000\n3.123837 1.803548 5.101203\nRb Na Co F\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 Rb\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.000000 0.000000 0.000000 Co\n0.210461 0.789539 0.210461 F\n0.789539 0.789539 0.210461 F\n0.789539 0.210461 0.789539 F\n0.789539 0.210461 0.210461 F\n0.210461 0.789539 0.789539 F\n0.210461 0.210461 0.789539 F\n",
"nsites": 10,
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"Co",
"F"
],
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"density_atomic": 0.05799094997853562,
"volume": 172.44069986267397,
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"formula_full": "Rb1 Na2 Co1 F6",
"formula_reduced": "RbNa2CoF6",
"formula_anonymous": "ABC2D6",
"energy": -47.09728028000001,
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"updated_at": "2021-11-28T01:35:04.516000Z",
"spacegroup": 225
},
{
"id": "mp-1044733",
"created_at": "2022-09-04T14:40:38.588718Z",
"structure_string": "Ca2 Pr2 Ni4 O12\n1.0\n5.420461 0.000000 0.000000\n0.000000 5.426464 0.000000\n0.000000 0.000000 7.602368\nCa Pr Ni O\n2 2 4 12\ndirect\n0.490657 0.204873 0.000000 Ca\n0.990657 0.795127 0.500000 Ca\n0.008325 0.712053 0.000000 Pr\n0.508325 0.287947 0.500000 Pr\n0.000358 0.249435 0.750097 Ni\n0.000358 0.249435 0.249903 Ni\n0.500358 0.750565 0.250097 Ni\n0.500358 0.750565 0.749903 Ni\n0.071055 0.234838 0.500000 O\n0.217687 0.967887 0.787074 O\n0.217687 0.967887 0.212926 O\n0.286096 0.464525 0.207966 O\n0.286096 0.464525 0.792034 O\n0.421624 0.737980 0.500000 O\n0.571055 0.765162 0.000000 O\n0.717687 0.032113 0.712926 O\n0.717687 0.032113 0.287074 O\n0.786096 0.535475 0.707966 O\n0.786096 0.535475 0.292034 O\n0.921624 0.262020 0.000000 O\n",
"nsites": 20,
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],
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"density": 5.857059807500528,
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"volume": 223.61556944885484,
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"formula_full": "Ca2 Pr2 Ni4 O12",
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{
"id": "mp-32861",
"created_at": "2022-09-04T14:40:38.606502Z",
"structure_string": "Rh6 Se16\n1.0\n6.056449 0.000000 0.000000\n0.000000 6.053965 0.000000\n0.000000 5.880905 12.140236\nRh Se\n6 16\ndirect\n0.493190 0.757200 0.749196 Rh\n0.506810 0.242800 0.250804 Rh\n0.500000 0.000000 0.000000 Rh\n0.993190 0.242800 0.750804 Rh\n0.006810 0.757200 0.249196 Rh\n0.000000 0.000000 0.500000 Rh\n0.616845 0.691955 0.191860 Se\n0.616312 0.189281 0.689619 Se\n0.614846 0.673043 0.941478 Se\n0.617430 0.173835 0.443129 Se\n0.882570 0.173835 0.943129 Se\n0.883688 0.189281 0.189619 Se\n0.885154 0.673043 0.441478 Se\n0.883155 0.691955 0.691860 Se\n0.116312 0.810719 0.810381 Se\n0.117430 0.826165 0.056871 Se\n0.114846 0.326957 0.558522 Se\n0.116845 0.308045 0.308140 Se\n0.385154 0.326957 0.058522 Se\n0.383155 0.308045 0.808140 Se\n0.383688 0.810719 0.310381 Se\n0.382570 0.826165 0.556871 Se\n",
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"formula_full": "Rh6 Se16",
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{
"id": "mp-758838",
"created_at": "2022-09-04T14:40:38.614457Z",
"structure_string": "Li8 Mn10 Ni4 O24\n1.0\n8.919982 0.000000 0.000000\n0.000000 5.187319 0.000000\n0.000000 1.826286 9.663033\nLi Mn Ni O\n8 10 4 24\ndirect\n0.917946 0.486818 0.263466 Li\n0.589006 0.007374 0.742582 Li\n0.575754 0.750508 0.495435 Li\n0.580318 0.495372 0.258783 Li\n0.417946 0.513182 0.736534 Li\n0.075754 0.249492 0.504565 Li\n0.089006 0.992626 0.257418 Li\n0.080318 0.504628 0.741217 Li\n0.927425 0.241895 0.998415 Mn\n0.918479 0.755513 0.500572 Mn\n0.736648 0.989953 0.260443 Mn\n0.745945 0.515391 0.740836 Mn\n0.584470 0.253634 0.003354 Mn\n0.418479 0.244487 0.499428 Mn\n0.427425 0.758105 0.001585 Mn\n0.236648 0.010047 0.739557 Mn\n0.245945 0.484609 0.259164 Mn\n0.084470 0.746366 0.996646 Mn\n0.746799 0.247271 0.505808 Ni\n0.755257 0.754495 0.994426 Ni\n0.255257 0.245505 0.005574 Ni\n0.246799 0.752729 0.494192 Ni\n0.899526 0.100082 0.377183 O\n0.925790 0.886611 0.105075 O\n0.925345 0.595110 0.894901 O\n0.753818 0.852080 0.618074 O\n0.742335 0.165098 0.879203 O\n0.902375 0.415228 0.618748 O\n0.758443 0.645062 0.375198 O\n0.579224 0.135853 0.390325 O\n0.601024 0.859452 0.124686 O\n0.747826 0.339070 0.127064 O\n0.593471 0.640049 0.867453 O\n0.425790 0.113389 0.894925 O\n0.399526 0.899918 0.622817 O\n0.572763 0.367487 0.616976 O\n0.253818 0.147920 0.381926 O\n0.402375 0.584772 0.381252 O\n0.425345 0.404890 0.105099 O\n0.242335 0.834902 0.120797 O\n0.101024 0.140548 0.875314 O\n0.258443 0.354938 0.624802 O\n0.247826 0.660930 0.872936 O\n0.079224 0.864147 0.609675 O\n0.072763 0.632513 0.383024 O\n0.093471 0.359951 0.132547 O\n",
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"O"
],
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"density": 4.544563533831106,
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"volume": 447.11619107823657,
"volume_molar": 5.853470953800428,
"formula_full": "Li8 Mn10 Ni4 O24",
"formula_reduced": "Li4Mn5(NiO6)2",
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"energy": -337.8350521,
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{
"id": "mp-972125",
"created_at": "2022-09-04T14:43:05.375326Z",
"structure_string": "Li2 Tb6\n1.0\n3.512661 -6.084108 0.000000\n3.512661 6.084108 0.000000\n0.000000 0.000000 5.548001\nLi Tb\n2 6\ndirect\n0.666667 0.333333 0.250000 Li\n0.333333 0.666667 0.750000 Li\n0.831022 0.168978 0.750000 Tb\n0.337956 0.168978 0.750000 Tb\n0.831022 0.662044 0.750000 Tb\n0.168978 0.831022 0.250000 Tb\n0.662044 0.831022 0.250000 Tb\n0.168978 0.337956 0.250000 Tb\n",
"nsites": 8,
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"volume": 237.13719580165903,
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"formula_full": "Li2 Tb6",
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{
"id": "mp-1332116",
"created_at": "2022-09-04T14:40:38.190864Z",
"structure_string": "Li4 V2 Cr2 P8 O28\n1.0\n7.151670 0.000000 0.000000\n-1.774724 9.391163 0.000000\n-1.779296 -5.016283 7.940290\nLi V Cr P O\n4 2 2 8 28\ndirect\n0.323991 0.362872 0.569514 Li\n0.676442 0.862863 0.818368 Li\n0.323241 0.362755 0.068004 Li\n0.676519 0.862834 0.318446 Li\n0.270794 0.999693 0.243484 V\n0.729171 0.499295 0.006885 V\n0.272286 0.999911 0.743369 Cr\n0.727909 0.500372 0.506485 Cr\n0.523097 0.180622 0.471779 P\n0.521335 0.179652 0.970314 P\n0.085880 0.782907 0.545697 P\n0.085921 0.784873 0.043430 P\n0.914752 0.283098 0.423238 P\n0.913250 0.284474 0.919850 P\n0.477117 0.680544 0.098732 P\n0.478392 0.679760 0.598901 P\n0.084255 0.934843 0.874600 O\n0.393211 0.178046 0.806194 O\n0.490064 0.846011 0.946435 O\n0.116178 0.193481 0.527224 O\n0.145526 0.823429 0.687910 O\n0.481385 0.038227 0.628956 O\n0.509834 0.346452 0.457544 O\n0.505054 0.343974 0.956662 O\n0.605677 0.678085 0.765405 O\n0.606643 0.679622 0.263802 O\n0.917237 0.434770 0.939952 O\n0.917126 0.433519 0.441580 O\n0.753433 0.151133 0.504084 O\n0.247123 0.651621 0.594756 O\n0.246288 0.651737 0.094793 O\n0.080966 0.933380 0.375539 O\n0.394408 0.179727 0.306916 O\n0.495051 0.844362 0.448954 O\n0.518923 0.537009 0.583887 O\n0.518061 0.538438 0.082548 O\n0.852648 0.324610 0.737185 O\n0.853147 0.322513 0.240163 O\n0.884433 0.697320 0.028675 O\n0.884744 0.692777 0.529839 O\n0.114491 0.196505 0.024385 O\n0.148810 0.823612 0.187754 O\n0.482030 0.037198 0.129217 O\n0.753152 0.152227 0.002970 O\n",
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"elements": [
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],
"chemical_system": "Cr-Li-O-P-V",
"density": 2.893972469648099,
"density_atomic": 0.08250674749347993,
"volume": 533.2897167407682,
"volume_molar": 7.2989675910759875,
"formula_full": "Li4 V2 Cr2 P8 O28",
"formula_reduced": "Li2VCr(P2O7)2",
"formula_anonymous": "ABC2D4E14",
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"energy_above_hull": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -170.88741963,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:06.633000Z",
"spacegroup": 1
},
{
"id": "mp-754219",
"created_at": "2022-09-04T14:40:38.203224Z",
"structure_string": "Li12 Mn4 O12\n1.0\n9.954615 0.000000 0.000000\n0.000000 5.169222 0.000000\n0.000000 1.418262 5.396187\nLi Mn O\n12 4 12\ndirect\n0.782059 0.940158 0.910332 Li\n0.003968 0.866249 0.668666 Li\n0.256552 0.932719 0.570472 Li\n0.717941 0.440158 0.910332 Li\n0.756552 0.567281 0.429528 Li\n0.496032 0.366249 0.668666 Li\n0.503968 0.633751 0.331334 Li\n0.243448 0.432719 0.570472 Li\n0.282059 0.559842 0.089668 Li\n0.743448 0.067281 0.429528 Li\n0.996032 0.133751 0.331334 Li\n0.217941 0.059842 0.089668 Li\n0.497372 0.830127 0.821106 Mn\n0.002628 0.330127 0.821106 Mn\n0.997372 0.669873 0.178894 Mn\n0.502628 0.169873 0.178894 Mn\n0.893175 0.614291 0.894187 O\n0.364798 0.595475 0.766014 O\n0.619080 0.736571 0.596297 O\n0.119080 0.763429 0.403703 O\n0.864798 0.904525 0.233986 O\n0.393175 0.885709 0.105813 O\n0.606825 0.114291 0.894187 O\n0.135202 0.095475 0.766014 O\n0.880920 0.236571 0.596297 O\n0.380920 0.263429 0.403703 O\n0.635202 0.404525 0.233986 O\n0.106825 0.385709 0.105813 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 2.9603979622320837,
"density_atomic": 0.10083734163243972,
"volume": 277.67491235600266,
"volume_molar": 5.972133599030398,
"formula_full": "Li12 Mn4 O12",
"formula_reduced": "Li3MnO3",
"formula_anonymous": "AB3C3",
"energy": -176.2800969,
"energy_per_atom": -6.295717746428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -161.3640969,
"band_gap": 2.2384,
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"updated_at": "2021-11-28T01:35:04.355000Z",
"spacegroup": 14
},
{
"id": "mp-972326",
"created_at": "2022-09-04T14:40:38.224970Z",
"structure_string": "Tc1 Pt3\n1.0\n-1.957959 1.957959 3.991469\n1.957959 -1.957959 3.991469\n1.957959 1.957959 -3.991469\nTc Pt\n1 3\ndirect\n0.000000 0.000000 0.000000 Tc\n0.750000 0.250000 0.500000 Pt\n0.250000 0.750000 0.500000 Pt\n0.500000 0.500000 0.000000 Pt\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Tc",
"Pt"
],
"chemical_system": "Pt-Tc",
"density": 18.536599657250836,
"density_atomic": 0.06535217599732411,
"volume": 61.20683724691558,
"volume_molar": 9.214904734383413,
"formula_full": "Tc1 Pt3",
"formula_reduced": "TcPt3",
"formula_anonymous": "AB3",
"energy": -28.95945901,
"energy_per_atom": -7.2398647525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.95945901,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0011939,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.766000Z",
"spacegroup": 139
}
]
}