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{
"id": "mp-675383",
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{
"id": "mp-1180983",
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"structure_string": "Mo8 N4 O28\n1.0\n7.717704 0.000000 0.000000\n0.483236 9.419669 0.000000\n2.640904 0.304465 9.597941\nMo N O\n8 4 28\ndirect\n0.258361 0.461709 0.532346 Mo\n0.741639 0.538291 0.467654 Mo\n0.405432 0.202874 0.255774 Mo\n0.594568 0.797126 0.744226 Mo\n0.626452 0.209978 0.530069 Mo\n0.373548 0.790022 0.469931 Mo\n0.557531 0.554068 0.212554 Mo\n0.442469 0.445932 0.787446 Mo\n0.112025 0.310325 0.959763 N\n0.887975 0.689675 0.040237 N\n0.500000 0.000000 0.000000 N\n0.000000 0.000000 0.500000 N\n0.795097 0.522789 0.112819 O\n0.204903 0.477211 0.887181 O\n0.948963 0.492773 0.361673 O\n0.051037 0.507227 0.638327 O\n0.850161 0.139067 0.453051 O\n0.149839 0.860933 0.546949 O\n0.230258 0.325919 0.420008 O\n0.769742 0.674081 0.579992 O\n0.498602 0.690674 0.112945 O\n0.501398 0.309326 0.887055 O\n0.644504 0.670579 0.345425 O\n0.355496 0.329421 0.654575 O\n0.440789 0.395453 0.172057 O\n0.559211 0.604547 0.827943 O\n0.429537 0.879831 0.887217 O\n0.570463 0.120169 0.112783 O\n0.434612 0.892608 0.320103 O\n0.565388 0.107392 0.679897 O\n0.310321 0.615867 0.382216 O\n0.689679 0.384133 0.617784 O\n0.493759 0.135199 0.412451 O\n0.506241 0.864801 0.587549 O\n0.584361 0.405566 0.396481 O\n0.415639 0.594434 0.603519 O\n0.215540 0.130014 0.237191 O\n0.784460 0.869986 0.762809 O\n0.023066 0.703416 0.062245 O\n0.976934 0.296584 0.937755 O\n",
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{
"id": "mp-1105792",
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"structure_string": "Tb10 Ge6 C2\n1.0\n4.272909 -7.400896 0.000000\n4.272909 7.400896 0.000000\n0.000000 0.000000 6.496447\nTb Ge C\n10 6 2\ndirect\n0.666667 0.333333 0.000000 Tb\n0.333333 0.666667 0.000000 Tb\n0.333333 0.666667 0.500000 Tb\n0.666667 0.333333 0.500000 Tb\n0.777544 0.777544 0.750000 Tb\n0.222456 0.000000 0.750000 Tb\n0.000000 0.222456 0.750000 Tb\n0.222456 0.222456 0.250000 Tb\n0.777544 0.000000 0.250000 Tb\n0.000000 0.777544 0.250000 Tb\n0.408270 0.408270 0.750000 Ge\n0.591730 0.000000 0.750000 Ge\n0.000000 0.591730 0.750000 Ge\n0.591730 0.591730 0.250000 Ge\n0.408270 0.000000 0.250000 Ge\n0.000000 0.408270 0.250000 Ge\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
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{
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"created_at": "2022-09-04T14:47:58.961340Z",
"structure_string": "Ni2 Sb2 P4 O16\n1.0\n10.151150 0.000000 0.142866\n0.000000 6.147953 0.000000\n0.067977 0.000000 4.939317\nNi Sb P O\n2 2 4 16\ndirect\n0.223334 0.750000 0.441640 Ni\n0.776666 0.250000 0.558360 Ni\n0.278321 0.250000 0.955832 Sb\n0.721679 0.750000 0.044168 Sb\n0.090994 0.250000 0.402901 P\n0.400870 0.750000 0.891873 P\n0.599130 0.250000 0.108127 P\n0.909006 0.750000 0.597099 P\n0.054240 0.750000 0.650310 O\n0.114638 0.250000 0.711371 O\n0.168066 0.054767 0.255564 O\n0.168066 0.445233 0.255564 O\n0.331282 0.947570 0.746878 O\n0.331282 0.552430 0.746878 O\n0.381179 0.750000 0.195937 O\n0.451032 0.250000 0.194406 O\n0.548968 0.750000 0.805594 O\n0.618821 0.250000 0.804063 O\n0.668718 0.052430 0.253122 O\n0.668718 0.447570 0.253122 O\n0.831934 0.554767 0.744436 O\n0.831934 0.945233 0.744436 O\n0.885362 0.750000 0.288629 O\n0.945760 0.250000 0.349690 O\n",
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{
"id": "mp-1001023",
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"structure_string": "Be2 C4\n1.0\n3.360238 0.000000 0.000000\n0.000000 3.360238 0.000000\n0.000000 0.000000 5.172353\nBe C\n2 4\ndirect\n0.500000 0.500000 0.000000 Be\n0.000000 0.000000 0.500000 Be\n0.867832 0.867832 0.000000 C\n0.632168 0.367832 0.500000 C\n0.132168 0.132168 0.000000 C\n0.367832 0.632168 0.500000 C\n",
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{
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"structure_string": "Li4 Si4 Bi4 O16\n1.0\n4.955981 0.000000 0.000000\n0.000000 7.277788 0.000000\n0.000000 0.000000 10.655110\nLi Si Bi O\n4 4 4 16\ndirect\n0.241073 0.006142 0.156747 Li\n0.741073 0.506142 0.343253 Li\n0.241073 0.493858 0.656747 Li\n0.741073 0.993858 0.843253 Li\n0.748201 0.766273 0.089286 Si\n0.248201 0.266273 0.410714 Si\n0.748201 0.733727 0.589286 Si\n0.248201 0.233727 0.910714 Si\n0.725296 0.258835 0.121583 Bi\n0.225296 0.758835 0.378417 Bi\n0.725296 0.241165 0.621583 Bi\n0.225296 0.741165 0.878417 Bi\n0.143074 0.234248 0.060456 O\n0.083702 0.784112 0.072219 O\n0.668767 0.580903 0.165986 O\n0.632245 0.952190 0.157357 O\n0.132245 0.452190 0.342643 O\n0.168767 0.080903 0.334014 O\n0.583702 0.284112 0.427781 O\n0.643074 0.734248 0.439544 O\n0.143074 0.265752 0.560456 O\n0.083702 0.715888 0.572219 O\n0.668767 0.919097 0.665986 O\n0.632245 0.547810 0.657357 O\n0.132245 0.047810 0.842643 O\n0.168767 0.419097 0.834014 O\n0.583702 0.215888 0.927781 O\n0.643074 0.765752 0.939544 O\n",
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{
"id": "mp-761245",
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"structure_string": "K8 Li8 Co4 O16\n1.0\n9.126201 0.000000 0.000000\n0.000000 5.508889 0.000000\n0.000000 4.135828 10.366804\nK Li Co O\n8 8 4 16\ndirect\n0.498492 0.703808 0.641506 K\n0.253932 0.210897 0.143714 K\n0.998492 0.296192 0.858494 K\n0.246068 0.210897 0.643714 K\n0.753932 0.789103 0.356286 K\n0.001508 0.703808 0.141506 K\n0.746068 0.789103 0.856286 K\n0.501508 0.296192 0.358494 K\n0.243342 0.606382 0.813680 Li\n0.982626 0.651773 0.569247 Li\n0.482626 0.348227 0.930753 Li\n0.743342 0.393618 0.686320 Li\n0.256658 0.606382 0.313680 Li\n0.517374 0.651773 0.069247 Li\n0.017374 0.348227 0.430753 Li\n0.756658 0.393618 0.186320 Li\n0.213709 0.871047 0.452911 Co\n0.713709 0.128953 0.047089 Co\n0.286291 0.871047 0.952911 Co\n0.786291 0.128953 0.547089 Co\n0.792090 0.773290 0.607405 O\n0.188021 0.723250 0.627560 O\n0.573445 0.275619 0.115574 O\n0.885185 0.229693 0.092187 O\n0.688021 0.276750 0.872440 O\n0.292090 0.226710 0.892595 O\n0.385185 0.770307 0.407813 O\n0.073445 0.724381 0.384426 O\n0.926555 0.275619 0.615574 O\n0.614815 0.229693 0.592187 O\n0.707910 0.773290 0.107405 O\n0.311979 0.723250 0.127560 O\n0.114815 0.770307 0.907813 O\n0.426555 0.724381 0.884426 O\n0.811979 0.276750 0.372440 O\n0.207910 0.226710 0.392595 O\n",
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{
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"structure_string": "Ba8 Cu12 O24\n1.0\n7.593112 0.000000 0.000000\n0.000000 8.271778 0.000000\n0.000000 4.075132 11.470881\nBa Cu O\n8 12 24\ndirect\n0.500000 0.435389 0.757679 Ba\n0.500000 0.091875 0.258338 Ba\n0.000000 0.824720 0.251236 Ba\n0.000000 0.318369 0.247817 Ba\n0.000000 0.175280 0.748764 Ba\n0.500000 0.908125 0.741662 Ba\n0.000000 0.681631 0.752183 Ba\n0.500000 0.564611 0.242321 Ba\n0.249264 0.665503 0.500277 Cu\n0.747101 0.667980 0.998529 Cu\n0.249264 0.334497 0.499723 Cu\n0.252899 0.332020 0.001471 Cu\n0.750736 0.334497 0.499723 Cu\n0.247016 0.000000 0.000000 Cu\n0.252899 0.667980 0.998529 Cu\n0.752984 0.000000 0.000000 Cu\n0.750736 0.665503 0.500277 Cu\n0.747101 0.332020 0.001471 Cu\n0.746002 0.000000 0.500000 Cu\n0.253998 0.000000 0.500000 Cu\n0.766672 0.111085 0.112489 O\n0.747892 0.778742 0.109509 O\n0.234342 0.555139 0.388407 O\n0.749007 0.887309 0.389780 O\n0.765658 0.444861 0.611593 O\n0.747892 0.221258 0.890491 O\n0.252108 0.778742 0.109509 O\n0.233328 0.888915 0.887511 O\n0.268222 0.446835 0.110688 O\n0.233328 0.111085 0.112489 O\n0.269245 0.778155 0.610898 O\n0.730755 0.778155 0.610898 O\n0.766672 0.888915 0.887511 O\n0.269245 0.221845 0.389102 O\n0.731778 0.446835 0.110688 O\n0.749007 0.112691 0.610220 O\n0.268222 0.553165 0.889312 O\n0.731778 0.553165 0.889312 O\n0.250993 0.112691 0.610220 O\n0.252108 0.221258 0.890491 O\n0.730755 0.221845 0.389102 O\n0.765658 0.555139 0.388407 O\n0.250993 0.887309 0.389780 O\n0.234342 0.444861 0.611593 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
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"Cu",
"O"
],
"chemical_system": "Ba-Cu-O",
"density": 5.174634804182153,
"density_atomic": 0.06107130862042386,
"volume": 720.4692513381846,
"volume_molar": 9.860834647296285,
"formula_full": "Ba8 Cu12 O24",
"formula_reduced": "Ba2(CuO2)3",
"formula_anonymous": "A2B3C6",
"energy": -261.95162758000004,
"energy_per_atom": -5.953446081363637,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -245.46362758,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.228031,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:25.182000Z",
"spacegroup": 10
},
{
"id": "mp-1112208",
"created_at": "2022-09-04T14:47:59.082214Z",
"structure_string": "K2 Hg1 As1 Br6\n1.0\n0.000000 5.599800 5.599800\n5.599800 0.000000 5.599800\n5.599800 5.599800 0.000000\nK Hg As Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 As\n0.760758 0.239242 0.239242 Br\n0.239242 0.239242 0.760758 Br\n0.239242 0.760758 0.760758 Br\n0.239242 0.760758 0.239242 Br\n0.760758 0.239242 0.760758 Br\n0.760758 0.760758 0.239242 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Hg",
"As",
"Br"
],
"chemical_system": "As-Br-Hg-K",
"density": 3.9392675011465212,
"density_atomic": 0.028474260617217667,
"volume": 351.194369343984,
"volume_molar": 21.149419263089005,
"formula_full": "K2 Hg1 As1 Br6",
"formula_reduced": "K2HgAsBr6",
"formula_anonymous": "ABC2D6",
"energy": -29.2804786,
"energy_per_atom": -2.92804786,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.0764786,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.050698,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:25.424000Z",
"spacegroup": 225
},
{
"id": "mp-560133",
"created_at": "2022-09-04T14:47:58.969229Z",
"structure_string": "Tl2 Pb16 Br18 O8\n1.0\n12.601439 0.000000 0.000000\n0.000000 12.601439 0.000000\n0.000000 0.000000 8.405302\nTl Pb Br O\n2 16 18 8\ndirect\n0.500000 0.000000 0.668198 Tl\n0.000000 0.500000 0.331802 Tl\n0.731567 0.583706 0.822729 Pb\n0.362875 0.444806 0.354301 Pb\n0.768433 0.916294 0.177271 Pb\n0.444806 0.637125 0.645699 Pb\n0.555194 0.362875 0.645699 Pb\n0.137125 0.055194 0.645699 Pb\n0.231567 0.083706 0.177271 Pb\n0.916294 0.231567 0.822729 Pb\n0.055194 0.862875 0.354301 Pb\n0.416294 0.731567 0.177271 Pb\n0.268433 0.416294 0.822729 Pb\n0.944806 0.137125 0.354301 Pb\n0.637125 0.555194 0.354301 Pb\n0.583706 0.268433 0.177271 Pb\n0.862875 0.944806 0.645699 Pb\n0.083706 0.768433 0.822729 Pb\n0.711825 0.117545 0.885620 Br\n0.788175 0.382455 0.114380 Br\n0.882455 0.711825 0.114380 Br\n0.880242 0.681984 0.598546 Br\n0.619758 0.818016 0.401454 Br\n0.318016 0.880242 0.401454 Br\n0.211825 0.617545 0.114380 Br\n0.117545 0.288175 0.114380 Br\n0.119758 0.318016 0.598546 Br\n0.000000 0.000000 0.000000 Br\n0.382455 0.211825 0.885620 Br\n0.380242 0.181984 0.401454 Br\n0.617545 0.788175 0.885620 Br\n0.181984 0.619758 0.598546 Br\n0.681984 0.119758 0.401454 Br\n0.288175 0.882455 0.885620 Br\n0.818016 0.380242 0.598546 Br\n0.500000 0.500000 0.000000 Br\n0.391765 0.454285 0.628246 O\n0.545715 0.391765 0.371754 O\n0.891765 0.954285 0.371754 O\n0.045715 0.891765 0.628246 O\n0.954285 0.108235 0.628246 O\n0.454285 0.608235 0.371754 O\n0.608235 0.545715 0.628246 O\n0.108235 0.045715 0.371754 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Tl",
"Pb",
"Br",
"O"
],
"chemical_system": "Br-O-Pb-Tl",
"density": 6.581582936490973,
"density_atomic": 0.03296545477362142,
"volume": 1334.730562710401,
"volume_molar": 18.268034830263733,
"formula_full": "Tl2 Pb16 Br18 O8",
"formula_reduced": "TlPb8Br9O4",
"formula_anonymous": "AB4C8D9",
"energy": -194.59502893,
"energy_per_atom": -4.422614293863637,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -179.48702893,
"band_gap": 2.9557,
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"total_magnetization": 0.0004702,
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"updated_at": "2021-11-28T01:38:25.637000Z",
"spacegroup": 85
}
]
}