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{
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{
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"structure_string": "Ti2 Cr2 Cu2 S8\n1.0\n-3.432003 -5.944451 -0.000027\n-5.115870 2.953663 0.109127\n0.093308 -0.053929 -5.864503\nTi Cr Cu S\n2 2 2 8\ndirect\n0.757518 0.500005 0.499993 Ti\n0.491351 0.000007 0.499995 Ti\n0.254214 0.499993 0.500032 Cr\n0.993804 0.000013 0.499999 Cr\n0.001807 0.000009 0.000004 Cu\n0.497020 0.000003 0.999992 Cu\n0.005201 0.322540 0.267825 S\n0.500239 0.326861 0.261892 S\n0.245292 0.822761 0.260016 S\n0.751417 0.826548 0.253703 S\n0.245285 0.177221 0.739992 S\n0.751414 0.173448 0.746274 S\n0.500247 0.673136 0.738105 S\n0.005192 0.677455 0.732179 S\n",
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{
"id": "mp-637222",
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"structure_string": "Gd2 Al1 Co2\n1.0\n-1.992924 2.766955 4.275832\n1.992924 -2.766955 4.275832\n1.992924 2.766955 -4.275832\nGd Al Co\n2 1 2\ndirect\n0.700644 0.200644 0.500000 Gd\n0.299356 0.799356 0.500000 Gd\n0.000000 0.000000 0.000000 Al\n0.273476 0.500000 0.773476 Co\n0.726524 0.500000 0.226524 Co\n",
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{
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"structure_string": "V2 Fe1 Tc1\n1.0\n-4.778575 5.309218 7.366848\n4.778575 -5.309218 7.366848\n4.778575 5.309218 -7.366848\nV Fe Tc\n2 1 1\ndirect\n0.000000 0.274909 0.274909 V\n0.000000 0.725091 0.725091 V\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.500000 Tc\n",
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{
"id": "mp-1219655",
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"structure_string": "Rb3 H1 Se2 O8\n1.0\n3.119381 5.246949 0.000000\n-3.119381 5.246949 0.000000\n0.000000 3.030730 7.790633\nRb H Se O\n3 1 2 8\ndirect\n0.000000 0.000000 0.000000 Rb\n0.799870 0.799870 0.607976 Rb\n0.200130 0.200130 0.392024 Rb\n0.500000 0.500000 0.000000 H\n0.577169 0.577169 0.235033 Se\n0.422831 0.422831 0.764967 Se\n0.275842 0.275842 0.732857 O\n0.291787 0.735607 0.691264 O\n0.735607 0.291787 0.691264 O\n0.724158 0.724158 0.267143 O\n0.708213 0.264393 0.308736 O\n0.264393 0.708213 0.308736 O\n0.612364 0.612364 0.014942 O\n0.387636 0.387636 0.985058 O\n",
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"formula_full": "Rb3 H1 Se2 O8",
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{
"id": "mp-1204039",
"created_at": "2022-09-04T14:42:53.087770Z",
"structure_string": "Cs16 Sb16\n1.0\n7.543365 0.000000 0.000000\n0.000000 14.562485 0.000000\n0.000000 6.223313 14.333395\nCs Sb\n16 16\ndirect\n0.618987 0.354249 0.131222 Cs\n0.118987 0.145751 0.868778 Cs\n0.381013 0.645751 0.868778 Cs\n0.881013 0.854249 0.131222 Cs\n0.812029 0.471628 0.391151 Cs\n0.312029 0.028372 0.608849 Cs\n0.187971 0.528372 0.608849 Cs\n0.687971 0.971628 0.391151 Cs\n0.589002 0.317606 0.657323 Cs\n0.089002 0.182394 0.342677 Cs\n0.410998 0.682394 0.342677 Cs\n0.910998 0.817606 0.657323 Cs\n0.855418 0.458963 0.856303 Cs\n0.355418 0.041037 0.143697 Cs\n0.144582 0.541037 0.143697 Cs\n0.644582 0.958963 0.856303 Cs\n0.133750 0.301862 0.068746 Sb\n0.633750 0.198138 0.931254 Sb\n0.866250 0.698138 0.931254 Sb\n0.366250 0.801862 0.068746 Sb\n0.871797 0.146484 0.089357 Sb\n0.371797 0.353516 0.910643 Sb\n0.128203 0.853516 0.910643 Sb\n0.628203 0.646484 0.089357 Sb\n0.574786 0.230099 0.410613 Sb\n0.074786 0.269901 0.589387 Sb\n0.425214 0.769901 0.589387 Sb\n0.925214 0.730099 0.410613 Sb\n0.808370 0.133330 0.569065 Sb\n0.308370 0.366670 0.430935 Sb\n0.191630 0.866670 0.430935 Sb\n0.691630 0.633330 0.569065 Sb\n",
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"formula_full": "Cs16 Sb16",
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{
"id": "mp-1233775",
"created_at": "2022-09-04T14:42:53.092090Z",
"structure_string": "Mg1 Sc4 Fe4 O12\n1.0\n5.146909 0.064822 -0.130430\n0.068013 5.452139 0.064601\n-0.189703 0.097418 8.606745\nMg Sc Fe O\n1 4 4 12\ndirect\n0.403247 0.148706 0.121287 Mg\n0.056603 0.924243 0.743914 Sc\n0.448139 0.421977 0.754754 Sc\n0.544154 0.609779 0.264130 Sc\n0.921969 0.081256 0.273609 Sc\n0.985039 0.493880 0.996001 Fe\n0.037017 0.505215 0.471375 Fe\n0.587069 0.880637 0.894885 Fe\n0.496172 0.013406 0.508310 Fe\n0.185596 0.418935 0.263364 O\n0.202744 0.217254 0.587319 O\n0.235048 0.164258 0.909140 O\n0.291011 0.708733 0.592662 O\n0.274712 0.669066 0.904309 O\n0.299954 0.935042 0.297515 O\n0.681119 0.093270 0.715180 O\n0.700696 0.359282 0.113527 O\n0.709695 0.309387 0.418151 O\n0.715801 0.871860 0.115712 O\n0.793288 0.799852 0.425946 O\n0.793429 0.611463 0.778910 O\n",
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"formula_full": "Mg1 Sc4 Fe4 O12",
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{
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"structure_string": "Ca1 Mg6 Zr1\n1.0\n6.472854 0.000000 0.000000\n0.000000 6.472854 0.000000\n0.000000 0.000000 4.662179\nCa Mg Zr\n1 6 1\ndirect\n0.500000 0.500000 0.500000 Ca\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.234729 0.765271 0.000000 Mg\n0.765271 0.234729 0.000000 Mg\n0.234729 0.234729 0.000000 Mg\n0.765271 0.765271 0.000000 Mg\n0.000000 0.000000 0.500000 Zr\n",
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{
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"structure_string": "Y2 Fe17\n1.0\n4.792476 -4.254146 0.000000\n4.792476 4.254146 0.000000\n1.016189 0.000000 6.327159\nY Fe\n2 17\ndirect\n0.659171 0.659171 0.659171 Y\n0.340829 0.340829 0.340829 Y\n0.000000 0.000000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.707498 0.292502 0.000000 Fe\n0.000000 0.707498 0.292502 Fe\n0.292502 0.000000 0.707498 Fe\n0.000000 0.292502 0.707498 Fe\n0.707498 0.000000 0.292502 Fe\n0.292502 0.707498 0.000000 Fe\n0.343481 0.343481 0.845625 Fe\n0.845625 0.343481 0.343481 Fe\n0.343481 0.845625 0.343481 Fe\n0.656519 0.656519 0.154375 Fe\n0.154375 0.656519 0.656519 Fe\n0.656519 0.154375 0.656519 Fe\n0.903612 0.903612 0.903612 Fe\n0.096388 0.096388 0.096388 Fe\n",
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{
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"structure_string": "Li8 Fe4 P8 O28\n1.0\n5.099033 -0.032589 0.173828\n0.043511 6.538874 11.055825\n-0.028936 -6.444743 5.548792\nLi Fe P O\n8 4 8 28\ndirect\n0.231219 0.683143 0.881230 Li\n0.230631 0.183259 0.381307 Li\n0.769111 0.316702 0.118614 Li\n0.768621 0.816819 0.618860 Li\n0.293787 0.918250 0.077282 Li\n0.293411 0.418044 0.577327 Li\n0.706595 0.081970 0.922635 Li\n0.706371 0.581770 0.422695 Li\n0.766642 0.020727 0.258861 Fe\n0.233410 0.479247 0.241151 Fe\n0.766699 0.520785 0.758803 Fe\n0.233459 0.979175 0.741188 Fe\n0.219234 0.147508 0.031542 P\n0.219054 0.647381 0.531505 P\n0.781016 0.852626 0.968531 P\n0.780813 0.352506 0.468397 P\n0.717930 0.624333 0.073529 P\n0.717499 0.124216 0.573575 P\n0.282423 0.375774 0.926420 P\n0.282039 0.875670 0.426522 P\n0.078500 0.850659 0.931809 O\n0.078368 0.350424 0.431871 O\n0.921685 0.149613 0.067995 O\n0.921538 0.649331 0.568174 O\n0.281868 0.252790 0.902722 O\n0.281180 0.752677 0.402695 O\n0.718963 0.747326 0.097325 O\n0.718346 0.247203 0.597212 O\n0.573188 0.402517 0.929314 O\n0.572818 0.902322 0.429575 O\n0.427077 0.597744 0.070585 O\n0.426674 0.097549 0.570751 O\n0.612614 0.355801 0.321224 O\n0.612511 0.855919 0.821478 O\n0.387455 0.644116 0.678603 O\n0.387400 0.144239 0.178727 O\n0.859244 0.564817 0.219959 O\n0.859053 0.064747 0.719919 O\n0.140889 0.435198 0.780027 O\n0.140799 0.935175 0.280048 O\n0.696561 0.439529 0.564680 O\n0.696817 0.939666 0.064847 O\n0.303325 0.560347 0.435209 O\n0.303542 0.060462 0.935308 O\n0.134644 0.379673 0.085046 O\n0.134091 0.879511 0.585114 O\n0.865757 0.620448 0.914915 O\n0.865130 0.120292 0.414893 O\n",
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"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 2.9517048790403364,
"density_atomic": 0.08753917331206505,
"volume": 548.3259457898538,
"volume_molar": 6.879366724805477,
"formula_full": "Li8 Fe4 P8 O28",
"formula_reduced": "Li2FeP2O7",
"formula_anonymous": "AB2C2D7",
"energy": -353.70204556,
"energy_per_atom": -7.368792615833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -325.44204556,
"band_gap": 4.2488,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:59.817000Z",
"spacegroup": 2
},
{
"id": "mp-1982",
"created_at": "2022-09-04T14:42:50.568479Z",
"structure_string": "Al42 Pt16\n1.0\n-6.524115 6.524115 5.382609\n6.524115 -6.524115 5.382609\n6.524115 6.524115 -5.382609\nAl Pt\n42 16\ndirect\n0.500000 0.500000 0.000000 Al\n0.750000 0.250000 0.500000 Al\n0.189418 0.046628 0.036667 Al\n0.296628 0.759961 0.357209 Al\n0.402752 0.939418 0.642791 Al\n0.009961 0.152752 0.963333 Al\n0.060582 0.703372 0.463333 Al\n0.953372 0.990039 0.142791 Al\n0.847248 0.810582 0.857209 Al\n0.240039 0.597248 0.536667 Al\n0.140372 0.303649 0.340469 Al\n0.553649 0.713180 0.663277 Al\n0.049903 0.890372 0.336723 Al\n0.963180 0.799903 0.659531 Al\n0.109628 0.446351 0.159531 Al\n0.696351 0.036820 0.836723 Al\n0.200097 0.859628 0.163277 Al\n0.286820 0.950097 0.840469 Al\n0.265196 0.255732 0.572025 Al\n0.505732 0.433707 0.490536 Al\n0.943171 0.015196 0.509464 Al\n0.683707 0.693171 0.427975 Al\n0.984804 0.494268 0.927975 Al\n0.744268 0.316293 0.009464 Al\n0.306829 0.734804 0.990536 Al\n0.566293 0.056829 0.072025 Al\n0.489160 0.261195 0.791373 Al\n0.511195 0.219822 0.272035 Al\n0.947787 0.239160 0.727965 Al\n0.469822 0.697787 0.208627 Al\n0.760840 0.488805 0.708627 Al\n0.738805 0.530178 0.227965 Al\n0.302213 0.510840 0.772035 Al\n0.780178 0.052213 0.291373 Al\n0.202702 0.180318 0.837811 Al\n0.430318 0.092506 0.477616 Al\n0.614890 0.952702 0.522384 Al\n0.342506 0.364890 0.162189 Al\n0.047298 0.569682 0.662189 Al\n0.819682 0.657494 0.022384 Al\n0.635110 0.797298 0.977616 Al\n0.907494 0.385110 0.337811 Al\n0.035085 0.311667 0.537619 Pt\n0.561667 0.524048 0.776582 Pt\n0.747466 0.785085 0.223418 Pt\n0.774048 0.497466 0.462381 Pt\n0.214915 0.438333 0.962381 Pt\n0.688333 0.225952 0.723418 Pt\n0.502534 0.964915 0.276582 Pt\n0.475952 0.252534 0.037619 Pt\n0.993489 0.609900 0.186778 Pt\n0.859900 0.173122 0.116410 Pt\n0.056712 0.743489 0.883590 Pt\n0.423122 0.806712 0.813222 Pt\n0.256511 0.140100 0.313222 Pt\n0.390100 0.576878 0.383590 Pt\n0.193288 0.006511 0.616410 Pt\n0.826878 0.943288 0.686778 Pt\n",
"nsites": 58,
"nelements": 2,
"elements": [
"Al",
"Pt"
],
"chemical_system": "Al-Pt",
"density": 7.709187174488175,
"density_atomic": 0.06328954210517408,
"volume": 916.4231256977029,
"volume_molar": 9.515222514949553,
"formula_full": "Al42 Pt16",
"formula_reduced": "Al21Pt8",
"formula_anonymous": "A8B21",
"energy": -298.33182143,
"energy_per_atom": -5.143652093620689,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -298.33182143,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.96e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:55.507000Z",
"spacegroup": 88
}
]
}