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{
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{
"id": "mp-561329",
"created_at": "2022-09-04T14:39:05.162583Z",
"structure_string": "Se8 S16 N16 Cl16\n1.0\n9.656676 0.000000 0.000000\n0.000000 10.757553 0.000000\n0.000000 3.554566 13.724153\nSe S N Cl\n8 16 16 16\ndirect\n0.810781 0.355349 0.549457 Se\n0.689219 0.355349 0.049457 Se\n0.189219 0.644651 0.450543 Se\n0.780839 0.956374 0.499214 Se\n0.719161 0.956374 0.999214 Se\n0.280839 0.043626 0.000786 Se\n0.219161 0.043626 0.500786 Se\n0.310781 0.644651 0.950543 Se\n0.368467 0.185485 0.327720 S\n0.868467 0.814515 0.172280 S\n0.927599 0.444960 0.141172 S\n0.718545 0.215201 0.689706 S\n0.630754 0.756802 0.081727 S\n0.281455 0.784799 0.310294 S\n0.369246 0.243198 0.918273 S\n0.572401 0.444960 0.641172 S\n0.869246 0.756802 0.581727 S\n0.781455 0.215201 0.189706 S\n0.072401 0.555040 0.858828 S\n0.631533 0.814515 0.672280 S\n0.218545 0.784799 0.810294 S\n0.427599 0.555040 0.358828 S\n0.131533 0.185485 0.827720 S\n0.130754 0.243198 0.418273 S\n0.145847 0.057511 0.911173 N\n0.247080 0.280403 0.334578 N\n0.682734 0.475405 0.555673 N\n0.854153 0.942489 0.088827 N\n0.182734 0.524595 0.944327 N\n0.252920 0.280403 0.834578 N\n0.596432 0.307422 0.709101 N\n0.354153 0.057511 0.411173 N\n0.817266 0.475405 0.055673 N\n0.645847 0.942489 0.588827 N\n0.903568 0.307422 0.209101 N\n0.317266 0.524595 0.444327 N\n0.096432 0.692578 0.790899 N\n0.403568 0.692578 0.290899 N\n0.747080 0.719597 0.165422 N\n0.752920 0.719597 0.665422 N\n0.041344 0.908857 0.402285 Cl\n0.541344 0.091143 0.097715 Cl\n0.958656 0.091143 0.597715 Cl\n0.839412 0.891911 0.877285 Cl\n0.176430 0.731695 0.068322 Cl\n0.458656 0.908857 0.902285 Cl\n0.160588 0.108089 0.122715 Cl\n0.676430 0.268305 0.431678 Cl\n0.007311 0.554933 0.361092 Cl\n0.339412 0.108089 0.622715 Cl\n0.660588 0.891911 0.377285 Cl\n0.492689 0.554933 0.861092 Cl\n0.507311 0.445067 0.138908 Cl\n0.992689 0.445067 0.638908 Cl\n0.323570 0.731695 0.568322 Cl\n0.823570 0.268305 0.931678 Cl\n",
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"Se",
"S",
"N",
"Cl"
],
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"formula_full": "Se8 S16 N16 Cl16",
"formula_reduced": "SeS2(NCl)2",
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"total_magnetization": 8.5e-06,
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"updated_at": "2021-11-28T01:34:41.309000Z",
"spacegroup": 14
},
{
"id": "mp-1198815",
"created_at": "2022-09-04T14:39:05.157343Z",
"structure_string": "B64 P16 H144 Ir8 C64 Cl8\n1.0\n10.142126 0.000000 -0.122511\n0.000000 16.958640 0.000000\n-0.055650 0.000000 25.491459\nB P H Ir C Cl\n64 16 144 8 64 8\ndirect\n0.535158 0.198695 0.575649 B\n0.464842 0.698695 0.924351 B\n0.464842 0.801305 0.424351 B\n0.535158 0.301305 0.075649 B\n0.489625 0.084882 0.652867 B\n0.510375 0.584882 0.847133 B\n0.510375 0.915118 0.347133 B\n0.489625 0.415118 0.152867 B\n0.440125 0.113693 0.586462 B\n0.559875 0.613693 0.913538 B\n0.559875 0.886307 0.413538 B\n0.440125 0.386307 0.086462 B\n0.680272 0.179884 0.601850 B\n0.319728 0.679884 0.898150 B\n0.319728 0.820116 0.398150 B\n0.680272 0.320116 0.101850 B\n0.639444 0.044548 0.656305 B\n0.360556 0.544548 0.843695 B\n0.360556 0.955452 0.343695 B\n0.639444 0.455452 0.156305 B\n0.602796 0.112741 0.559283 B\n0.397204 0.612741 0.940717 B\n0.397204 0.887259 0.440717 B\n0.602796 0.387259 0.059283 B\n0.712305 0.077692 0.599768 B\n0.287695 0.577692 0.900232 B\n0.287695 0.922308 0.400232 B\n0.712305 0.422308 0.099768 B\n0.555204 0.040003 0.601326 B\n0.444796 0.540003 0.898674 B\n0.444796 0.959997 0.398674 B\n0.555204 0.459997 0.101326 B\n0.134949 0.854387 0.164235 B\n0.865051 0.354387 0.335765 B\n0.865051 0.145613 0.835765 B\n0.134949 0.645613 0.664235 B\n0.146804 0.904179 0.060468 B\n0.853196 0.404179 0.439532 B\n0.853196 0.095821 0.939532 B\n0.146804 0.595821 0.560468 B\n0.096723 0.937239 0.125335 B\n0.903277 0.437239 0.374665 B\n0.903277 0.062761 0.874665 B\n0.096723 0.562761 0.625335 B\n0.276702 0.822383 0.143304 B\n0.723298 0.322383 0.356696 B\n0.723298 0.177617 0.856696 B\n0.276702 0.677617 0.643304 B\n0.309576 0.903875 0.052342 B\n0.690424 0.403875 0.447658 B\n0.690424 0.096125 0.947658 B\n0.309576 0.596125 0.552342 B\n0.253455 0.922409 0.156886 B\n0.746545 0.422409 0.343114 B\n0.746545 0.077591 0.843114 B\n0.253455 0.577591 0.656886 B\n0.368723 0.900231 0.116219 B\n0.631277 0.400231 0.383781 B\n0.631277 0.099769 0.883781 B\n0.368723 0.599769 0.616219 B\n0.244773 0.963078 0.095353 B\n0.755227 0.463078 0.404647 B\n0.755227 0.036922 0.904647 B\n0.244773 0.536922 0.595353 B\n0.294978 0.218601 0.700636 P\n0.705022 0.718601 0.799364 P\n0.705022 0.781399 0.299364 P\n0.294978 0.281399 0.200636 P\n0.594385 0.327360 0.680930 P\n0.405615 0.827360 0.819070 P\n0.405615 0.672640 0.319070 P\n0.594385 0.172640 0.180930 P\n0.871135 0.802976 0.050333 P\n0.128865 0.302976 0.449667 P\n0.128865 0.197024 0.949667 P\n0.871135 0.697024 0.550333 P\n0.085194 0.664592 0.100972 P\n0.914806 0.164592 0.399028 P\n0.914806 0.335408 0.899028 P\n0.085194 0.835408 0.600972 P\n0.367404 0.130998 0.770337 H\n0.632596 0.630998 0.729663 H\n0.632596 0.869002 0.229663 H\n0.367404 0.369002 0.270337 H\n0.372327 0.230848 0.791079 H\n0.627673 0.730848 0.708921 H\n0.627673 0.769152 0.208921 H\n0.372327 0.269152 0.291079 H\n0.217218 0.180241 0.787579 H\n0.782782 0.680241 0.712421 H\n0.782782 0.819759 0.212421 H\n0.217218 0.319759 0.287579 H\n0.190233 0.095126 0.671676 H\n0.809767 0.595126 0.828324 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H\n0.688877 0.051752 0.147022 H\n0.514460 0.348499 0.770319 H\n0.485540 0.848499 0.729681 H\n0.485540 0.651501 0.229681 H\n0.514460 0.151501 0.270319 H\n0.605952 0.430353 0.746533 H\n0.394048 0.930353 0.753467 H\n0.394048 0.569647 0.253467 H\n0.605952 0.069647 0.246533 H\n0.440751 0.416537 0.725020 H\n0.559249 0.916537 0.774980 H\n0.559249 0.583463 0.274980 H\n0.440751 0.083463 0.225020 H\n0.768170 0.266604 0.735678 H\n0.231830 0.766604 0.764322 H\n0.231830 0.733396 0.264322 H\n0.768170 0.233396 0.235678 H\n0.826547 0.290139 0.672196 H\n0.173453 0.790139 0.827804 H\n0.173453 0.709861 0.327804 H\n0.826547 0.209861 0.172196 H\n0.802576 0.367530 0.718670 H\n0.197424 0.867530 0.781330 H\n0.197424 0.632470 0.281330 H\n0.802576 0.132470 0.218670 H\n0.779830 0.670653 0.066822 H\n0.220170 0.170653 0.433178 H\n0.220170 0.329347 0.933178 H\n0.779830 0.829347 0.566822 H\n0.704950 0.745457 0.105674 H\n0.295050 0.245457 0.394326 H\n0.295050 0.254543 0.894326 H\n0.704950 0.754543 0.605674 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H\n0.750777 0.064607 0.382017 H\n0.750777 0.435393 0.882017 H\n0.249223 0.935393 0.617983 H\n0.318733 0.646884 0.084129 H\n0.681267 0.146884 0.415871 H\n0.681267 0.353116 0.915871 H\n0.318733 0.853116 0.584129 H\n0.950955 0.624377 0.024350 H\n0.049045 0.124377 0.475650 H\n0.049045 0.375623 0.975650 H\n0.950955 0.875623 0.524350 H\n0.122220 0.630212 0.010017 H\n0.877780 0.130212 0.489983 H\n0.877780 0.369788 0.989983 H\n0.122220 0.869788 0.510017 H\n0.060298 0.548430 0.046289 H\n0.939702 0.048430 0.453711 H\n0.939702 0.451570 0.953711 H\n0.060298 0.951570 0.546289 H\n0.883361 0.620305 0.144810 H\n0.116639 0.120305 0.355190 H\n0.116639 0.379695 0.855190 H\n0.883361 0.879695 0.644810 H\n0.005034 0.544452 0.140965 H\n0.994966 0.044452 0.359035 H\n0.994966 0.455548 0.859035 H\n0.005034 0.955548 0.640965 H\n0.022070 0.621640 0.188388 H\n0.977930 0.121640 0.311612 H\n0.977930 0.378360 0.811612 H\n0.022070 0.878360 0.688388 H\n0.488857 0.210574 0.653734 Ir\n0.511143 0.710574 0.846266 Ir\n0.511143 0.789426 0.346266 Ir\n0.488857 0.289426 0.153734 Ir\n0.069323 0.802203 0.095750 Ir\n0.930677 0.302203 0.404250 Ir\n0.930677 0.197797 0.904250 Ir\n0.069323 0.697797 0.595750 Ir\n0.630185 0.126785 0.683783 C\n0.369815 0.626785 0.816217 C\n0.369815 0.873215 0.316217 C\n0.630185 0.373215 0.183783 C\n0.746134 0.133618 0.650599 C\n0.253866 0.633618 0.849401 C\n0.253866 0.866382 0.349401 C\n0.746134 0.366382 0.150599 C\n0.248434 0.819946 0.050744 C\n0.751566 0.319946 0.449256 C\n0.751566 0.180054 0.949256 C\n0.248434 0.680054 0.550744 C\n0.355420 0.812674 0.089842 C\n0.644580 0.312674 0.410158 C\n0.644580 0.187326 0.910158 C\n0.355420 0.687326 0.589842 C\n0.314046 0.187175 0.769092 C\n0.685954 0.687175 0.730908 C\n0.685954 0.812825 0.230908 C\n0.314046 0.312825 0.269092 C\n0.159139 0.156435 0.677143 C\n0.840861 0.656435 0.822857 C\n0.840861 0.843565 0.322857 C\n0.159139 0.343565 0.177143 C\n0.205412 0.311840 0.705863 C\n0.794588 0.811840 0.794137 C\n0.794588 0.688160 0.294137 C\n0.205412 0.188160 0.205863 C\n0.619084 0.404109 0.631572 C\n0.380916 0.904109 0.868428 C\n0.380916 0.595891 0.368428 C\n0.619084 0.095891 0.131572 C\n0.532041 0.385587 0.735897 C\n0.467959 0.885587 0.764103 C\n0.467959 0.614413 0.264103 C\n0.532041 0.114413 0.235897 C\n0.764295 0.310850 0.704275 C\n0.235705 0.810851 0.795725 C\n0.235705 0.689149 0.295725 C\n0.764295 0.189149 0.204275 C\n0.743411 0.731513 0.066836 C\n0.256589 0.231513 0.433164 C\n0.256589 0.268487 0.933164 C\n0.743411 0.768487 0.566836 C\n0.776723 0.894225 0.053284 C\n0.223277 0.394225 0.446716 C\n0.223277 0.105775 0.946716 C\n0.776723 0.605775 0.553284 C\n0.893256 0.790089 0.979703 C\n0.106744 0.290089 0.520297 C\n0.106744 0.209911 0.020297 C\n0.893256 0.709911 0.479703 C\n0.251816 0.629159 0.115465 C\n0.748184 0.129159 0.384535 C\n0.748184 0.370841 0.884535 C\n0.251816 0.870841 0.615465 C\n0.050610 0.612058 0.039547 C\n0.949390 0.112058 0.460453 C\n0.949390 0.387942 0.960453 C\n0.050610 0.887942 0.539547 C\n0.989201 0.607582 0.148275 C\n0.010799 0.107582 0.351725 C\n0.010799 0.392418 0.851725 C\n0.989201 0.892418 0.648275 C\n0.283852 0.089197 0.554377 Cl\n0.716148 0.589197 0.945623 Cl\n0.716148 0.910803 0.445623 Cl\n0.283852 0.410803 0.054377 Cl\n0.973828 0.012338 0.139257 Cl\n0.026172 0.512338 0.360743 Cl\n0.026172 0.987662 0.860743 Cl\n0.973828 0.487662 0.639257 Cl\n",
"nsites": 304,
"nelements": 6,
"elements": [
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"P",
"H",
"Ir",
"C",
"Cl"
],
"chemical_system": "B-C-Cl-H-Ir-P",
"density": 1.485688866768228,
"density_atomic": 0.06933784193959255,
"volume": 4384.330280495984,
"volume_molar": 8.685215160354307,
"formula_full": "B64 P16 H144 Ir8 C64 Cl8",
"formula_reduced": "B8P2H18IrC8Cl",
"formula_anonymous": "ABC2D8E8F18",
"energy": -1625.61263646,
"energy_per_atom": -5.347409988355263,
"energy_above_hull": null,
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"energy_uncorrected": -1620.70063646,
"band_gap": 0.2966,
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"updated_at": "2021-11-28T01:34:23.591000Z",
"spacegroup": 14
},
{
"id": "mp-1228759",
"created_at": "2022-09-04T14:39:05.156786Z",
"structure_string": "Ba8 Ge4 Pb2 Se16 Br4\n1.0\n9.197445 0.000000 0.000000\n0.000000 9.656704 0.000000\n0.000000 0.000000 12.629176\nBa Ge Pb Se Br\n8 4 2 16 4\ndirect\n0.395186 0.759746 0.079755 Ba\n0.100621 0.243463 0.572680 Ba\n0.600621 0.256537 0.427320 Ba\n0.895186 0.740254 0.920245 Ba\n0.600621 0.743463 0.427320 Ba\n0.895186 0.259746 0.920245 Ba\n0.395186 0.240254 0.079755 Ba\n0.100621 0.756537 0.572680 Ba\n0.690523 0.500000 0.148292 Ge\n0.804515 0.500000 0.658274 Ge\n0.304515 0.000000 0.341726 Ge\n0.190523 0.000000 0.851708 Ge\n0.043987 0.500000 0.252849 Pb\n0.543987 0.000000 0.747151 Pb\n0.627241 0.500000 0.965549 Se\n0.870706 0.500000 0.468939 Se\n0.370706 0.000000 0.531061 Se\n0.127241 0.000000 0.034451 Se\n0.473344 0.500000 0.250241 Se\n0.028973 0.500000 0.753030 Se\n0.528973 0.000000 0.246970 Se\n0.973344 0.000000 0.749759 Se\n0.827491 0.703059 0.189722 Se\n0.690093 0.286675 0.688112 Se\n0.190093 0.213325 0.311888 Se\n0.327491 0.796941 0.810278 Se\n0.190093 0.786675 0.311888 Se\n0.327491 0.203059 0.810278 Se\n0.827491 0.296941 0.189722 Se\n0.690093 0.713325 0.688112 Se\n0.149874 0.500000 0.021806 Br\n0.349704 0.500000 0.529265 Br\n0.849704 0.000000 0.470735 Br\n0.649874 0.000000 0.978194 Br\n",
"nsites": 34,
"nelements": 5,
"elements": [
"Ba",
"Ge",
"Pb",
"Se",
"Br"
],
"chemical_system": "Ba-Br-Ge-Pb-Se",
"density": 5.013438726364024,
"density_atomic": 0.03031152470760577,
"volume": 1121.6855743145352,
"volume_molar": 19.86749534406933,
"formula_full": "Ba8 Ge4 Pb2 Se16 Br4",
"formula_reduced": "Ba4Ge2Pb(Se4Br)2",
"formula_anonymous": "AB2C2D4E8",
"energy": -157.75342042999998,
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"structure_string": "Nd4 Sc2 Nb2 O14\n1.0\n-3.735672 3.789961 5.326865\n3.735672 -3.789961 5.326865\n3.735672 3.789961 -5.326865\nNd Sc Nb O\n4 2 2 14\ndirect\n0.500000 0.500000 0.500000 Nd\n0.500000 0.000000 0.000000 Nd\n0.500000 0.500000 0.000000 Nd\n0.000000 0.500000 0.500000 Nd\n0.000000 0.000000 0.500000 Sc\n0.000000 0.500000 0.000000 Sc\n0.000000 0.000000 0.000000 Nb\n0.500000 0.000000 0.500000 Nb\n0.377376 0.627376 0.750000 O\n0.622624 0.372624 0.250000 O\n0.320896 0.070896 0.250000 O\n0.906739 0.656739 0.250000 O\n0.339779 0.677915 0.266462 O\n0.911453 0.073317 0.233538 O\n0.339779 0.073317 0.661864 O\n0.911453 0.677915 0.838136 O\n0.679104 0.929104 0.750000 O\n0.093261 0.343261 0.750000 O\n0.660221 0.322085 0.733538 O\n0.088547 0.926683 0.766462 O\n0.660221 0.926683 0.338136 O\n0.088547 0.322085 0.161864 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Nd",
"Sc",
"Nb",
"O"
],
"chemical_system": "Nb-Nd-O-Sc",
"density": 5.926554342654376,
"density_atomic": 0.07292686103791898,
"volume": 301.672109383138,
"volume_molar": 8.257781391233516,
"formula_full": "Nd4 Sc2 Nb2 O14",
"formula_reduced": "Nd2ScNbO7",
"formula_anonymous": "ABC2D7",
"energy": -201.70421961,
"energy_per_atom": -9.168373618636364,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -192.08621961,
"band_gap": 2.5738,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0008263,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.974000Z",
"spacegroup": 74
}
]
}