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{
"id": "mp-23140",
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{
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{
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"structure_string": "K2 Cu1 Bi1 I6\n1.0\n0.000000 5.930298 5.930298\n5.930298 0.000000 5.930298\n5.930298 5.930298 0.000000\nK Cu Bi I\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 Cu\n0.000000 0.000000 0.000000 Bi\n0.739341 0.260659 0.260659 I\n0.260659 0.260659 0.739341 I\n0.260659 0.739341 0.739341 I\n0.260659 0.739341 0.260659 I\n0.739341 0.260659 0.739341 I\n0.739341 0.739341 0.260659 I\n",
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"formula_full": "K2 Cu1 Bi1 I6",
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"spacegroup": 225
},
{
"id": "mp-11121",
"created_at": "2022-09-04T14:45:16.041278Z",
"structure_string": "Cs2 Tb2 Cd2 Se6\n1.0\n2.160183 -8.193328 0.000000\n2.160183 8.193328 0.000000\n0.000000 0.000000 11.237639\nCs Tb Cd Se\n2 2 2 6\ndirect\n0.744422 0.255578 0.250000 Cs\n0.255578 0.744422 0.750000 Cs\n0.000000 0.000000 0.500000 Tb\n0.000000 0.000000 0.000000 Tb\n0.538955 0.461045 0.750000 Cd\n0.461045 0.538955 0.250000 Cd\n0.060641 0.939359 0.250000 Se\n0.939359 0.060641 0.750000 Se\n0.616946 0.383054 0.545964 Se\n0.616946 0.383054 0.954036 Se\n0.383054 0.616946 0.045964 Se\n0.383054 0.616946 0.454036 Se\n",
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{
"id": "mp-698494",
"created_at": "2022-09-04T14:45:16.026007Z",
"structure_string": "K4 Bi2 H10 C10 O20\n1.0\n6.020341 4.034079 0.000000\n-6.020341 4.034079 0.000000\n0.000000 0.983901 12.342711\nK Bi H C O\n4 2 10 10 20\ndirect\n0.954877 0.249204 0.881205 K\n0.750796 0.045123 0.618795 K\n0.045123 0.750796 0.118795 K\n0.249204 0.954877 0.381205 K\n0.169816 0.830184 0.750000 Bi\n0.830184 0.169816 0.250000 Bi\n0.650924 0.654195 0.932469 H\n0.345805 0.349076 0.567531 H\n0.349076 0.345805 0.067531 H\n0.654195 0.650924 0.432469 H\n0.514004 0.225125 0.956369 H\n0.774875 0.485996 0.543631 H\n0.485996 0.774875 0.043631 H\n0.225125 0.514004 0.456369 H\n0.505476 0.494524 0.750000 H\n0.494524 0.505476 0.250000 H\n0.797749 0.700624 0.885872 C\n0.299376 0.202251 0.614128 C\n0.202251 0.299376 0.114128 C\n0.700624 0.797749 0.385872 C\n0.429771 0.113942 0.898745 C\n0.886058 0.570229 0.601255 C\n0.570229 0.886058 0.101255 C\n0.113942 0.429771 0.398745 C\n0.412962 0.587038 0.750000 C\n0.587038 0.412962 0.250000 C\n0.839081 0.839539 0.811154 O\n0.160461 0.160919 0.688846 O\n0.160919 0.160461 0.188846 O\n0.839539 0.839081 0.311154 O\n0.913601 0.612963 0.909072 O\n0.387037 0.086399 0.590928 O\n0.086399 0.387037 0.090928 O\n0.612963 0.913601 0.409072 O\n0.241203 0.026213 0.919276 O\n0.973787 0.758797 0.580724 O\n0.758797 0.973787 0.080724 O\n0.026213 0.241203 0.419276 O\n0.525993 0.083638 0.818569 O\n0.916362 0.474007 0.681431 O\n0.474007 0.916362 0.181431 O\n0.083638 0.525993 0.318569 O\n0.417937 0.690173 0.663462 O\n0.309827 0.582063 0.836538 O\n0.582063 0.309827 0.336538 O\n0.690173 0.417937 0.163462 O\n",
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"formula_full": "K4 Bi2 H10 C10 O20",
"formula_reduced": "K2BiH5(CO2)5",
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"spacegroup": 15
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{
"id": "mp-1213239",
"created_at": "2022-09-04T14:45:16.810017Z",
"structure_string": "Cs4 Ga4 Ag4 F24\n1.0\n7.569305 0.000000 0.000000\n0.000000 7.702686 0.000000\n0.000000 0.000000 10.633595\nCs Ga Ag F\n4 4 4 24\ndirect\n0.019753 0.250000 0.633421 Cs\n0.980247 0.750000 0.366579 Cs\n0.480247 0.750000 0.133421 Cs\n0.519753 0.250000 0.866579 Cs\n0.000000 0.000000 0.000000 Ga\n0.500000 0.000000 0.500000 Ga\n0.000000 0.500000 0.000000 Ga\n0.500000 0.500000 0.500000 Ga\n0.215204 0.250000 0.252752 Ag\n0.784796 0.750000 0.747248 Ag\n0.284796 0.750000 0.752752 Ag\n0.715204 0.250000 0.247248 Ag\n0.290824 0.034782 0.403438 F\n0.709176 0.965218 0.596562 F\n0.209176 0.965218 0.903438 F\n0.709176 0.534782 0.596562 F\n0.790824 0.034782 0.096562 F\n0.290824 0.465218 0.403438 F\n0.790824 0.465218 0.096562 F\n0.209176 0.534782 0.903438 F\n0.544777 0.250000 0.510412 F\n0.455223 0.750000 0.489588 F\n0.955223 0.750000 0.010412 F\n0.044777 0.250000 0.989588 F\n0.140560 0.509175 0.149671 F\n0.859440 0.490825 0.850329 F\n0.359440 0.490825 0.649671 F\n0.859440 0.009175 0.850329 F\n0.640560 0.509175 0.350329 F\n0.140560 0.990825 0.149671 F\n0.640560 0.990825 0.350329 F\n0.359440 0.009175 0.649671 F\n0.463374 0.250000 0.170489 F\n0.536626 0.750000 0.829511 F\n0.036626 0.750000 0.670489 F\n0.963374 0.250000 0.329511 F\n",
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{
"id": "mp-1215286",
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"structure_string": "Zr4 Mn4 Fe4\n1.0\n-2.495280 -4.296018 0.000000\n-4.969048 -0.012416 0.000000\n0.000000 0.000000 -8.164464\nZr Mn Fe\n4 4 4\ndirect\n0.333226 0.333149 0.563993 Zr\n0.666416 0.666392 0.437227 Zr\n0.666416 0.666392 0.062773 Zr\n0.333226 0.333149 0.936007 Zr\n0.833936 0.833902 0.750000 Mn\n0.169383 0.661381 0.250000 Mn\n0.661304 0.169427 0.250000 Mn\n0.169268 0.169262 0.250000 Mn\n0.000076 0.000160 0.495820 Fe\n0.000076 0.000160 0.004180 Fe\n0.833765 0.332887 0.750000 Fe\n0.332908 0.833740 0.750000 Fe\n",
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{
"id": "mp-1197945",
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"structure_string": "Li8 Zn4 Cl16 O8\n1.0\n0.000000 0.000000 6.438450\n11.001275 0.000000 0.000000\n0.000000 10.629921 0.000000\nLi Zn Cl O\n8 4 16 8\ndirect\n0.283560 0.633875 0.820275 Li\n0.783560 0.866125 0.179725 Li\n0.716440 0.133875 0.679725 Li\n0.216440 0.366125 0.320275 Li\n0.790351 0.813021 0.759326 Li\n0.290351 0.686979 0.240674 Li\n0.209649 0.313021 0.740674 Li\n0.709649 0.186979 0.259326 Li\n0.286529 0.957326 0.549786 Zn\n0.786529 0.542674 0.450215 Zn\n0.713471 0.457326 0.950214 Zn\n0.213471 0.042674 0.049786 Zn\n0.907727 0.950810 0.530225 Cl\n0.407727 0.549190 0.469775 Cl\n0.092273 0.450810 0.969775 Cl\n0.592273 0.049190 0.030225 Cl\n0.364715 0.839820 0.718202 Cl\n0.864715 0.660180 0.281798 Cl\n0.635285 0.339820 0.781798 Cl\n0.135285 0.160180 0.218202 Cl\n0.827943 0.624373 0.641790 Cl\n0.327943 0.875627 0.358210 Cl\n0.172058 0.124373 0.858210 Cl\n0.672057 0.375627 0.141790 Cl\n0.600387 0.654599 0.946781 Cl\n0.100387 0.845401 0.053219 Cl\n0.399613 0.154599 0.553219 Cl\n0.899613 0.345401 0.446781 Cl\n0.788807 0.964869 0.667389 O\n0.288807 0.535131 0.332611 O\n0.211193 0.464869 0.832611 O\n0.711193 0.035131 0.167389 O\n0.051995 0.748686 0.831589 O\n0.551995 0.751314 0.168411 O\n0.948005 0.248686 0.668411 O\n0.448005 0.251314 0.331589 O\n",
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{
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{
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{
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"structure_string": "K4 Tl2 P2 C2 O14\n1.0\n7.253489 0.000000 0.000000\n0.000000 5.604692 0.000000\n0.000000 0.216301 9.939113\nK Tl P C O\n4 2 2 2 14\ndirect\n0.016967 0.240110 0.774341 K\n0.483033 0.240110 0.774341 K\n0.516967 0.759890 0.225659 K\n0.983033 0.759890 0.225659 K\n0.750000 0.769967 0.630358 Tl\n0.250000 0.230033 0.369642 Tl\n0.250000 0.714711 0.574547 P\n0.750000 0.285289 0.425453 P\n0.750000 0.728002 0.906294 C\n0.250000 0.271998 0.093706 C\n0.250000 0.297488 0.967843 O\n0.750000 0.937581 0.844202 O\n0.750000 0.541248 0.825802 O\n0.076423 0.785442 0.655945 O\n0.423577 0.785442 0.655945 O\n0.750000 0.168037 0.569712 O\n0.250000 0.432602 0.558481 O\n0.750000 0.567398 0.441519 O\n0.250000 0.831963 0.430288 O\n0.576423 0.214558 0.344055 O\n0.923577 0.214558 0.344055 O\n0.250000 0.458752 0.174198 O\n0.250000 0.062419 0.155798 O\n0.750000 0.702512 0.032157 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
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"Tl",
"P",
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],
"chemical_system": "C-K-O-P-Tl",
"density": 3.596421052119408,
"density_atomic": 0.05939705401857394,
"volume": 404.0604436794964,
"volume_molar": 10.138786947441583,
"formula_full": "K4 Tl2 P2 C2 O14",
"formula_reduced": "K2TlPCO7",
"formula_anonymous": "ABCD2E7",
"energy": -158.99194461,
"energy_per_atom": -6.62466435875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -149.37394461,
"band_gap": 1.2816,
"is_gap_direct": true,
"is_magnetic": false,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:55.334000Z",
"spacegroup": 11
},
{
"id": "mp-677703",
"created_at": "2022-09-04T14:45:16.049995Z",
"structure_string": "Nd16 Si16 N28 Cl4 O12\n1.0\n10.380195 0.000000 0.000000\n0.000000 10.443965 0.000000\n0.000000 0.000000 10.569504\nNd Si N Cl O\n16 16 28 4 12\ndirect\n0.817174 0.687857 0.044326 Nd\n0.107324 0.108226 0.102103 Nd\n0.192236 0.448842 0.178066 Nd\n0.454194 0.184294 0.189159 Nd\n0.545806 0.684294 0.310841 Nd\n0.807764 0.948842 0.321934 Nd\n0.892676 0.608226 0.397897 Nd\n0.182826 0.187857 0.455674 Nd\n0.682826 0.312143 0.544326 Nd\n0.392676 0.891774 0.602103 Nd\n0.307764 0.551158 0.678066 Nd\n0.045806 0.815706 0.689159 Nd\n0.954194 0.315706 0.810841 Nd\n0.692236 0.051158 0.821934 Nd\n0.607324 0.391774 0.897897 Nd\n0.317174 0.812143 0.955674 Nd\n0.571395 0.929575 0.070429 Si\n0.746290 0.198255 0.076338 Si\n0.080793 0.741794 0.195553 Si\n0.303946 0.918540 0.243772 Si\n0.696054 0.418540 0.256228 Si\n0.919207 0.241794 0.304447 Si\n0.253710 0.698255 0.423662 Si\n0.428605 0.429575 0.429571 Si\n0.928605 0.070425 0.570429 Si\n0.753710 0.801745 0.576338 Si\n0.419207 0.258206 0.695553 Si\n0.196054 0.081460 0.743772 Si\n0.803946 0.581460 0.756228 Si\n0.580793 0.758206 0.804447 Si\n0.246290 0.301745 0.923662 Si\n0.071395 0.570425 0.929571 Si\n0.632574 0.079337 0.052972 N\n0.286571 0.258066 0.075087 N\n0.050416 0.632327 0.078331 N\n0.649376 0.325427 0.131462 N\n0.420677 0.946283 0.133064 N\n0.174102 0.870115 0.149954 N\n0.869822 0.151046 0.176339 N\n0.130178 0.651046 0.323661 N\n0.825898 0.370115 0.350046 N\n0.579323 0.446283 0.366936 N\n0.350624 0.825427 0.368538 N\n0.949584 0.132327 0.421669 N\n0.713429 0.758066 0.424913 N\n0.367426 0.579337 0.447028 N\n0.867426 0.920663 0.552972 N\n0.213429 0.741934 0.575087 N\n0.449584 0.367673 0.578331 N\n0.850624 0.674573 0.631462 N\n0.079323 0.053717 0.633064 N\n0.325898 0.129885 0.649954 N\n0.630178 0.848954 0.676339 N\n0.369822 0.348954 0.823661 N\n0.674102 0.629885 0.850046 N\n0.920677 0.553717 0.866936 N\n0.149376 0.174573 0.868538 N\n0.550416 0.867673 0.921669 N\n0.786571 0.241934 0.924913 N\n0.132574 0.420663 0.947028 N\n0.423820 0.578812 0.072690 Cl\n0.576180 0.078812 0.427310 Cl\n0.076180 0.421188 0.572690 Cl\n0.923820 0.921188 0.927310 Cl\n0.665103 0.835583 0.158593 O\n0.740059 0.567407 0.210292 O\n0.929684 0.786096 0.235919 O\n0.070316 0.286096 0.264081 O\n0.259941 0.067407 0.289708 O\n0.334897 0.335583 0.341407 O\n0.834897 0.164417 0.658593 O\n0.759941 0.432593 0.710292 O\n0.570316 0.213904 0.735919 O\n0.429684 0.713904 0.764081 O\n0.240059 0.932593 0.789708 O\n0.165103 0.664417 0.841407 O\n",
"nsites": 76,
"nelements": 5,
"elements": [
"Nd",
"Si",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-N-Nd-O-Si",
"density": 5.047845123290498,
"density_atomic": 0.06632665034640381,
"volume": 1145.8440853423963,
"volume_molar": 9.079518909138637,
"formula_full": "Nd16 Si16 N28 Cl4 O12",
"formula_reduced": "Nd4Si4N7ClO3",
"formula_anonymous": "AB3C4D4E7",
"energy": -629.44976226,
"energy_per_atom": -8.282233713947369,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -608.64176226,
"band_gap": 3.1678999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.53e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:01.060000Z",
"spacegroup": 19
}
]
}