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{
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{
"id": "mp-1521122",
"created_at": "2022-09-04T14:43:13.098991Z",
"structure_string": "Ba4 Ca4 Eu4 Sb4 O24\n1.0\n8.426708 0.000000 0.000000\n0.000000 8.463606 0.000000\n0.000000 0.000000 8.419525\nBa Ca Eu Sb O\n4 4 4 4 24\ndirect\n0.000000 0.000000 -0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 0.000000 0.500000 Ba\n0.500000 0.500000 -0.000000 Ba\n0.000000 0.500000 0.500000 Ca\n0.500000 0.000000 -0.000000 Ca\n-0.000000 0.500000 -0.000000 Ca\n-0.000000 0.000000 0.500000 Ca\n0.754340 0.750498 0.750404 Eu\n0.245660 0.249502 0.750404 Eu\n0.245660 0.750498 0.249596 Eu\n0.754340 0.249502 0.249596 Eu\n0.244482 0.249373 0.250685 Sb\n0.755518 0.750627 0.250685 Sb\n0.755518 0.249373 0.749315 Sb\n0.244482 0.750627 0.749315 Sb\n0.016455 0.195991 0.293365 O\n0.983545 0.804009 0.293365 O\n0.983545 0.195991 0.706635 O\n0.016455 0.804009 0.706635 O\n0.290523 0.019147 0.198889 O\n0.290523 0.980853 0.801111 O\n0.709477 0.980853 0.198889 O\n0.709477 0.019147 0.801111 O\n0.198619 0.295692 0.019645 O\n0.801381 0.295692 0.980355 O\n0.198619 0.704308 0.980355 O\n0.801381 0.704308 0.019645 O\n0.480931 0.281922 0.224411 O\n0.519069 0.718078 0.224411 O\n0.519069 0.281922 0.775589 O\n0.480931 0.718078 0.775589 O\n0.204538 0.482027 0.294590 O\n0.204538 0.517973 0.705410 O\n0.795462 0.517973 0.294590 O\n0.795462 0.482027 0.705410 O\n0.278643 0.220557 0.484423 O\n0.721357 0.220557 0.515577 O\n0.278643 0.779443 0.515577 O\n0.721357 0.779443 0.484423 O\n",
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"elements": [
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"formula_full": "Ba4 Ca4 Eu4 Sb4 O24",
"formula_reduced": "BaCaEuSbO6",
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"energy": -305.02287239,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:01.252000Z",
"spacegroup": 16
},
{
"id": "mp-1184787",
"created_at": "2022-09-04T14:43:13.101145Z",
"structure_string": "Ho1 Er1 Mg2\n1.0\n0.000000 3.769021 3.769021\n3.769021 0.000000 3.769021\n3.769021 3.769021 0.000000\nHo Er Mg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ho\n0.500000 0.500000 0.500000 Er\n0.250000 0.250000 0.250000 Mg\n0.750000 0.750000 0.750000 Mg\n",
"nsites": 4,
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"elements": [
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],
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"density": 5.905131785967784,
"density_atomic": 0.03735462010146184,
"volume": 107.08180110345879,
"volume_molar": 16.121541976983803,
"formula_full": "Ho1 Er1 Mg2",
"formula_reduced": "HoErMg2",
"formula_anonymous": "ABC2",
"energy": -12.62183793,
"energy_per_atom": -3.1554594825,
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"energy_uncorrected": -12.62183793,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:06.687000Z",
"spacegroup": 225
},
{
"id": "mp-675683",
"created_at": "2022-09-04T14:43:13.111621Z",
"structure_string": "Yb3 Sb14 Te24\n1.0\n8.294668 0.000000 0.000000\n-2.940823 8.181341 0.000000\n-1.816264 -3.997143 21.026314\nYb Sb Te\n3 14 24\ndirect\n0.809627 0.214147 0.957572 Yb\n0.320186 0.939319 0.798637 Yb\n0.522478 0.780080 0.072018 Yb\n0.186786 0.434262 0.586147 Sb\n0.420528 0.439415 0.875739 Sb\n0.511218 0.797244 0.259340 Sb\n0.984653 0.203173 0.733012 Sb\n0.663608 0.889741 0.578821 Sb\n0.742286 0.535085 0.743496 Sb\n0.021510 0.798848 0.930149 Sb\n0.029229 0.584142 0.137705 Sb\n0.318722 0.567476 0.415848 Sb\n0.976385 0.210314 0.245023 Sb\n0.047885 0.837446 0.401885 Sb\n0.181016 0.924830 0.576580 Sb\n0.367619 0.185060 0.057170 Sb\n0.505350 0.281084 0.255294 Sb\n0.667377 0.766211 0.845079 Te\n0.636920 0.267447 0.822531 Te\n0.975711 0.092140 0.501935 Te\n0.087332 0.574535 0.797031 Te\n0.314886 0.281190 0.684259 Te\n0.977292 0.604772 0.491032 Te\n0.924324 0.842241 0.672055 Te\n0.427898 0.936788 0.953699 Te\n0.095032 0.120458 0.867199 Te\n0.768658 0.261762 0.628449 Te\n0.320908 0.467124 0.160473 Te\n0.415076 0.938671 0.462262 Te\n0.633316 0.631107 0.353673 Te\n0.240089 0.186149 0.339791 Te\n0.498912 0.489625 0.527524 Te\n0.398371 0.795661 0.663360 Te\n0.731430 0.260639 0.126708 Te\n0.952947 0.996313 0.035870 Te\n0.601055 0.471065 0.998142 Te\n0.801690 0.832961 0.191754 Te\n0.091868 0.596001 0.293154 Te\n0.728166 0.159696 0.333837 Te\n0.116729 0.553492 0.007165 Te\n0.318263 0.960624 0.160251 Te\n",
"nsites": 41,
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"elements": [
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"Sb",
"Te"
],
"chemical_system": "Sb-Te-Yb",
"density": 6.151807731053608,
"density_atomic": 0.028734074186256422,
"volume": 1426.8773628910028,
"volume_molar": 20.958186162407852,
"formula_full": "Yb3 Sb14 Te24",
"formula_reduced": "Yb3(Sb7Te12)2",
"formula_anonymous": "A3B14C24",
"energy": -158.47296827999998,
"energy_per_atom": -3.8651943482926825,
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"updated_at": "2021-11-28T01:36:01.864000Z",
"spacegroup": 1
},
{
"id": "mp-1205673",
"created_at": "2022-09-04T14:43:13.118606Z",
"structure_string": "Nd2 P4 Pt4\n1.0\n-2.150152 2.150152 9.665172\n2.150152 -2.150152 9.665172\n2.150152 2.150152 -9.665172\nNd P Pt\n2 4 4\ndirect\n0.374866 0.374866 0.000000 Nd\n0.625134 0.625134 0.000000 Nd\n0.069528 0.069528 0.000000 P\n0.930472 0.930472 0.000000 P\n0.750000 0.250000 0.500000 P\n0.250000 0.750000 0.500000 P\n0.193055 0.193055 0.000000 Pt\n0.806945 0.806945 0.000000 Pt\n0.500000 0.000000 0.500000 Pt\n0.000000 0.500000 0.500000 Pt\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Nd",
"P",
"Pt"
],
"chemical_system": "Nd-P-Pt",
"density": 11.080972900859834,
"density_atomic": 0.055948970126336754,
"volume": 178.73429979889332,
"volume_molar": 10.763631120289752,
"formula_full": "Nd2 P4 Pt4",
"formula_reduced": "Nd(PPt)2",
"formula_anonymous": "AB2C2",
"energy": -65.14328077,
"energy_per_atom": -6.514328077,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:07.088000Z",
"spacegroup": 139
},
{
"id": "mp-774896",
"created_at": "2022-09-04T14:43:13.119020Z",
"structure_string": "Li4 Nb3 Co3 Sn2 O16\n1.0\n3.067728 5.268288 0.000000\n-3.067728 5.268288 0.000000\n0.000000 0.089466 10.031997\nLi Nb Co Sn O\n4 3 3 2 16\ndirect\n0.331971 0.331971 0.094441 Li\n0.999970 0.999970 0.002801 Li\n0.978520 0.978520 0.514861 Li\n0.664603 0.664603 0.614812 Li\n0.173994 0.173994 0.779180 Nb\n0.838437 0.346540 0.287355 Nb\n0.346540 0.838437 0.287355 Nb\n0.655656 0.173543 0.788682 Co\n0.173543 0.655656 0.788682 Co\n0.809221 0.809221 0.288753 Co\n0.351802 0.351802 0.517305 Sn\n0.677408 0.677408 0.994051 Sn\n0.679039 0.171384 0.398450 O\n0.485401 0.485401 0.662492 O\n0.321770 0.321770 0.900655 O\n0.006106 0.006106 0.695404 O\n0.006564 0.006564 0.194728 O\n0.171384 0.679039 0.398450 O\n0.469208 0.035613 0.649526 O\n0.035613 0.469208 0.649526 O\n0.845692 0.845692 0.903720 O\n0.173885 0.173885 0.393541 O\n0.959389 0.503608 0.151720 O\n0.503608 0.959389 0.151720 O\n0.647096 0.647096 0.410496 O\n0.846472 0.332987 0.900769 O\n0.517485 0.517485 0.171944 O\n0.332987 0.846472 0.900769 O\n",
"nsites": 28,
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"elements": [
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"Nb",
"Co",
"Sn",
"O"
],
"chemical_system": "Co-Li-Nb-O-Sn",
"density": 5.001536934100187,
"density_atomic": 0.08634839775586335,
"volume": 324.26774239825085,
"volume_molar": 6.97423567374888,
"formula_full": "Li4 Nb3 Co3 Sn2 O16",
"formula_reduced": "Li4Nb3Co3(SnO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy": -208.76898404,
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"updated_at": "2021-11-28T01:36:14.394000Z",
"spacegroup": 8
},
{
"id": "mp-755086",
"created_at": "2022-09-04T14:43:13.131226Z",
"structure_string": "Ta4 Cr2 N2 O10\n1.0\n4.772607 -0.009935 -0.011330\n-0.009935 4.772607 0.011332\n-0.022142 0.022145 9.217647\nTa Cr N O\n4 2 2 10\ndirect\n0.008442 0.991558 0.326200 Ta\n0.991558 0.008442 0.673800 Ta\n0.485613 0.514388 0.168675 Ta\n0.514387 0.485613 0.831325 Ta\n0.500005 0.499996 0.500000 Cr\n0.999999 0.999997 0.999998 Cr\n0.198771 0.801229 0.169192 N\n0.801228 0.198772 0.830808 N\n0.194858 0.805142 0.497858 O\n0.805141 0.194859 0.502142 O\n0.196143 0.803857 0.829196 O\n0.803856 0.196144 0.170804 O\n0.307848 0.307849 0.000000 O\n0.692152 0.692153 0.000000 O\n0.307278 0.300771 0.332504 O\n0.300770 0.307279 0.667496 O\n0.699229 0.692722 0.332504 O\n0.692721 0.699230 0.667496 O\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "Cr-N-O-Ta",
"density": 8.033946123033148,
"density_atomic": 0.08573297822310824,
"volume": 209.9542133385065,
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"formula_full": "Ta4 Cr2 N2 O10",
"formula_reduced": "Ta2CrNO5",
"formula_anonymous": "ABC2D5",
"energy": -181.00950666,
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{
"id": "mp-1221326",
"created_at": "2022-09-04T14:43:13.141546Z",
"structure_string": "Na2 Pr1 O3\n1.0\n-1.800548 2.387476 5.261795\n1.800548 -2.387476 5.261795\n1.800548 2.387476 -5.261795\nNa Pr O\n2 1 3\ndirect\n0.671266 0.671266 0.000000 Na\n0.328734 0.328734 0.000000 Na\n0.000000 0.000000 0.000000 Pr\n0.500000 0.000000 0.500000 O\n0.150322 0.650322 0.500000 O\n0.849678 0.349678 0.500000 O\n",
"nsites": 6,
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"volume": 90.4768836129645,
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"formula_full": "Na2 Pr1 O3",
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{
"id": "mp-971928",
"created_at": "2022-09-04T14:43:13.143874Z",
"structure_string": "Zn3 Ge1\n1.0\n-1.993779 1.993779 4.089065\n1.993779 -1.993779 4.089065\n1.993779 1.993779 -4.089065\nZn Ge\n3 1\ndirect\n0.750000 0.250000 0.500000 Zn\n0.250000 0.750000 0.500000 Zn\n0.500000 0.500000 0.000000 Zn\n0.000000 0.000000 0.000000 Ge\n",
"nsites": 4,
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"density": 6.866707664221816,
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"volume": 65.0186638271776,
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"formula_full": "Zn3 Ge1",
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"updated_at": "2021-11-28T01:36:17.690000Z",
"spacegroup": 139
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{
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"elements": [
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},
{
"id": "mp-1212363",
"created_at": "2022-09-04T14:43:13.136583Z",
"structure_string": "Sm4 W16 S8 N4 O32\n1.0\n20.535415 0.000000 0.000000\n0.000000 6.390540 0.000000\n0.000000 0.180760 9.006135\nSm W S N O\n4 16 8 4 32\ndirect\n0.137662 0.618644 0.296080 Sm\n0.862338 0.381356 0.703920 Sm\n0.637662 0.381356 0.203920 Sm\n0.362338 0.618644 0.796080 Sm\n0.416785 0.733198 0.152978 W\n0.583215 0.266802 0.847022 W\n0.916785 0.266802 0.347022 W\n0.083215 0.733198 0.652978 W\n0.997583 0.708219 0.087643 W\n0.002417 0.291781 0.912357 W\n0.497583 0.291781 0.412357 W\n0.502417 0.708219 0.587643 W\n0.347756 0.272437 0.258072 W\n0.652244 0.727563 0.741928 W\n0.847756 0.727563 0.241928 W\n0.152244 0.272437 0.758072 W\n0.470332 0.279926 0.075900 W\n0.529668 0.720074 0.924100 W\n0.970332 0.720074 0.424100 W\n0.029668 0.279926 0.575900 W\n0.277853 0.646034 0.422989 S\n0.722147 0.353966 0.577011 S\n0.777853 0.353966 0.077011 S\n0.222147 0.646034 0.922989 S\n0.094463 0.171834 0.217443 S\n0.905537 0.828166 0.782557 S\n0.594463 0.828166 0.282557 S\n0.405537 0.171834 0.717443 S\n0.396752 0.052583 0.185656 N\n0.603248 0.947417 0.814344 N\n0.896752 0.947417 0.314344 N\n0.103248 0.052583 0.685656 N\n0.085941 0.284437 0.362901 O\n0.914059 0.715563 0.637099 O\n0.585941 0.715563 0.137099 O\n0.414059 0.284437 0.862901 O\n0.735843 0.182684 0.131739 O\n0.264157 0.817316 0.868261 O\n0.235843 0.817316 0.368261 O\n0.764157 0.182684 0.631739 O\n0.335115 0.609233 0.316168 O\n0.664885 0.390767 0.683832 O\n0.835115 0.390767 0.183832 O\n0.164885 0.609233 0.816168 O\n0.136739 0.315681 0.129676 O\n0.863261 0.684319 0.870324 O\n0.636739 0.684319 0.370324 O\n0.363261 0.315681 0.629676 O\n0.196310 0.688244 0.070298 O\n0.803690 0.311756 0.929702 O\n0.696310 0.311756 0.429702 O\n0.303690 0.688244 0.570298 O\n0.239744 0.444334 0.414259 O\n0.760256 0.555666 0.585741 O\n0.739744 0.555666 0.085741 O\n0.260256 0.444334 0.914259 O\n0.030077 0.139972 0.142189 O\n0.969923 0.860028 0.857811 O\n0.530077 0.860028 0.357811 O\n0.469923 0.139972 0.642189 O\n0.124919 0.969782 0.247288 O\n0.875081 0.030218 0.752712 O\n0.624919 0.030218 0.252712 O\n0.375081 0.969782 0.747288 O\n",
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{
"id": "mp-761633",
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"structure_string": "Li6 Mn2 Co4 O12\n1.0\n0.000186 -1.589110 2.598813\n-9.356163 -1.467566 -2.683586\n2.290316 -5.290981 -5.021946\nLi Mn Co O\n6 2 4 12\ndirect\n0.916661 0.249977 0.583359 Li\n0.416695 0.750002 0.083371 Li\n0.751373 0.753497 0.749249 Li\n0.251337 0.253477 0.249227 Li\n0.082003 0.746530 0.417459 Li\n0.581998 0.246526 0.917482 Li\n0.166607 0.499953 0.833163 Mn\n0.666705 0.999999 0.333419 Mn\n0.998376 0.998584 0.998062 Co\n0.334979 0.001422 0.668661 Co\n0.498288 0.498560 0.497989 Co\n0.834992 0.501411 0.168602 Co\n0.620755 0.112902 0.128574 O\n0.120739 0.612956 0.628475 O\n0.712587 0.887067 0.538169 O\n0.212587 0.387134 0.038083 O\n0.288152 0.113878 0.462682 O\n0.788299 0.613890 0.962666 O\n0.045195 0.886150 0.204016 O\n0.545046 0.386135 0.703977 O\n0.956198 0.116297 0.796191 O\n0.456293 0.616310 0.296244 O\n0.377089 0.883680 0.870420 O\n0.877045 0.383666 0.370459 O\n",
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{
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}
]
}