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{
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{
"id": "mp-542840",
"created_at": "2022-09-04T14:39:11.371167Z",
"structure_string": "In8 Si8 Pb8 O36\n1.0\n7.126483 0.000000 0.000000\n0.000000 10.722444 0.000000\n0.000000 0.000000 11.614526\nIn Si Pb O\n8 8 8 36\ndirect\n0.210186 0.498968 0.250585 In\n0.710186 0.501032 0.749415 In\n0.710186 0.001032 0.750585 In\n0.210186 0.998968 0.249415 In\n0.232486 0.249497 0.088601 In\n0.732486 0.750503 0.911399 In\n0.732486 0.250503 0.588601 In\n0.232486 0.749497 0.411399 In\n0.492182 0.249553 0.340828 Si\n0.992182 0.750447 0.659172 Si\n0.992182 0.250447 0.840828 Si\n0.492182 0.749553 0.159172 Si\n0.922831 0.244313 0.330729 Si\n0.422831 0.755687 0.669271 Si\n0.422831 0.255687 0.830729 Si\n0.922831 0.744313 0.169271 Si\n0.266851 0.456594 0.565173 Pb\n0.766851 0.543406 0.434827 Pb\n0.766851 0.043406 0.065173 Pb\n0.266851 0.956594 0.934827 Pb\n0.253763 0.058097 0.544941 Pb\n0.753763 0.941903 0.455059 Pb\n0.753763 0.441903 0.044941 Pb\n0.253763 0.558097 0.955059 Pb\n0.339286 0.066417 0.096789 O\n0.839286 0.933583 0.903211 O\n0.839286 0.433583 0.596789 O\n0.339286 0.566417 0.403211 O\n0.381290 0.329811 0.241933 O\n0.881290 0.670189 0.758067 O\n0.881290 0.170189 0.741933 O\n0.381290 0.829811 0.258067 O\n0.110249 0.429883 0.088382 O\n0.610249 0.570117 0.911618 O\n0.610249 0.070117 0.588382 O\n0.110249 0.929883 0.411618 O\n0.518905 0.326439 0.462956 O\n0.018905 0.673561 0.537044 O\n0.018905 0.173561 0.962956 O\n0.518905 0.826439 0.037044 O\n0.041693 0.171098 0.230040 O\n0.541693 0.828902 0.769960 O\n0.541693 0.328902 0.730040 O\n0.041693 0.671098 0.269960 O\n0.703105 0.224775 0.285947 O\n0.203105 0.775225 0.714053 O\n0.203105 0.275225 0.785947 O\n0.703105 0.724775 0.214053 O\n0.390797 0.114225 0.366928 O\n0.890797 0.885775 0.633072 O\n0.890797 0.385775 0.866928 O\n0.390797 0.614225 0.133072 O\n0.974196 0.394680 0.339183 O\n0.474196 0.605320 0.660817 O\n0.474196 0.105320 0.839183 O\n0.974196 0.894680 0.160817 O\n0.937718 0.178710 0.459071 O\n0.437718 0.821290 0.540929 O\n0.437718 0.321290 0.959071 O\n0.937718 0.678710 0.040929 O\n",
"nsites": 60,
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"elements": [
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"O"
],
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"density": 6.31807430181369,
"density_atomic": 0.0676052961593702,
"volume": 887.5044324716548,
"volume_molar": 8.907794362447035,
"formula_full": "In8 Si8 Pb8 O36",
"formula_reduced": "In2Si2Pb2O9",
"formula_anonymous": "A2B2C2D9",
"energy": -417.33201442,
"energy_per_atom": -6.955533573666667,
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"total_magnetization": 1e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:31.135000Z",
"spacegroup": 33
},
{
"id": "mp-1213053",
"created_at": "2022-09-04T14:39:11.375292Z",
"structure_string": "Dy4 Zn4 Sn4\n1.0\n2.265871 -3.924604 0.000000\n2.265871 3.924604 0.000000\n0.000000 0.000000 15.607348\nDy Zn Sn\n4 4 4\ndirect\n0.000000 0.000000 0.250000 Dy\n0.000000 0.000000 0.750000 Dy\n0.000000 0.000000 0.000000 Dy\n0.000000 0.000000 0.500000 Dy\n0.333333 0.666667 0.159795 Zn\n0.666667 0.333333 0.840205 Zn\n0.666667 0.333333 0.659795 Zn\n0.333333 0.666667 0.340205 Zn\n0.333333 0.666667 0.613165 Sn\n0.666667 0.333333 0.386835 Sn\n0.666667 0.333333 0.113165 Sn\n0.333333 0.666667 0.886835 Sn\n",
"nsites": 12,
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"elements": [
"Dy",
"Zn",
"Sn"
],
"chemical_system": "Dy-Sn-Zn",
"density": 8.294139219412878,
"density_atomic": 0.04323058506279403,
"volume": 277.58125370196944,
"volume_molar": 13.930278184421091,
"formula_full": "Dy4 Zn4 Sn4",
"formula_reduced": "DyZnSn",
"formula_anonymous": "ABC",
"energy": -46.57369228,
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"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.524000Z",
"spacegroup": 194
},
{
"id": "mp-1202299",
"created_at": "2022-09-04T14:39:11.375882Z",
"structure_string": "Na2 Mg5 Mn11 Si12 As2 O50\n1.0\n0.080543 0.095691 -9.655587\n-10.206551 0.050563 -1.522510\n-3.619791 9.991331 -3.322578\nNa Mg Mn Si As O\n2 5 11 12 2 50\ndirect\n0.275146 0.506602 0.396467 Na\n0.724854 0.493398 0.603533 Na\n0.077303 0.026141 0.235945 Mg\n0.922697 0.973859 0.764055 Mg\n0.170263 0.999675 0.504942 Mg\n0.829737 0.000325 0.495058 Mg\n0.500000 0.000000 0.500000 Mg\n0.440270 0.377734 0.956806 Mn\n0.559730 0.622266 0.043194 Mn\n0.204677 0.611427 0.034539 Mn\n0.795323 0.388573 0.965461 Mn\n0.102307 0.356947 0.973313 Mn\n0.897693 0.643053 0.026687 Mn\n0.426243 0.009007 0.230816 Mn\n0.573757 0.990993 0.769184 Mn\n0.000000 0.000000 0.000000 Mn\n0.250583 0.991541 0.742384 Mn\n0.749417 0.008459 0.257616 Mn\n0.048105 0.287333 0.728989 Si\n0.951895 0.712667 0.271011 Si\n0.352796 0.279953 0.729535 Si\n0.647204 0.720047 0.270465 Si\n0.375019 0.719669 0.498934 Si\n0.624981 0.280330 0.501066 Si\n0.054950 0.725398 0.500443 Si\n0.945050 0.274602 0.499557 Si\n0.788347 0.707888 0.738353 Si\n0.211653 0.292112 0.261647 Si\n0.475760 0.701631 0.739815 Si\n0.524240 0.298369 0.260185 Si\n0.326112 0.838502 0.061603 As\n0.673888 0.161498 0.938397 As\n0.211337 0.868151 0.959872 O\n0.788663 0.131849 0.040128 O\n0.274317 0.909688 0.184494 O\n0.725683 0.090312 0.815506 O\n0.318504 0.653527 0.140619 O\n0.681496 0.346473 0.859381 O\n0.492932 0.148196 0.024086 O\n0.507068 0.851804 0.975914 O\n0.967167 0.339477 0.607611 O\n0.032833 0.660523 0.392389 O\n0.963671 0.883625 0.196753 O\n0.036329 0.116375 0.803247 O\n0.979634 0.370180 0.834082 O\n0.020366 0.629820 0.165918 O\n0.219557 0.331696 0.654716 O\n0.780443 0.668304 0.345284 O\n0.312055 0.349369 0.847380 O\n0.687945 0.650631 0.152620 O\n0.369117 0.110206 0.784463 O\n0.630883 0.889794 0.215537 O\n0.507544 0.342521 0.612868 O\n0.492456 0.657479 0.387132 O\n0.415557 0.650079 0.642614 O\n0.584443 0.349921 0.357386 O\n0.368039 0.887722 0.446472 O\n0.631961 0.112278 0.553528 O\n0.216858 0.660253 0.517596 O\n0.783142 0.339747 0.482404 O\n0.042516 0.893409 0.447651 O\n0.957484 0.106591 0.552349 O\n0.933818 0.655625 0.643540 O\n0.066182 0.344375 0.356460 O\n0.787041 0.874468 0.707313 O\n0.212959 0.125532 0.292687 O\n0.769397 0.617796 0.898116 O\n0.230603 0.382204 0.101884 O\n0.652038 0.659949 0.703796 O\n0.347962 0.340051 0.296204 O\n0.409947 0.606106 0.900666 O\n0.590053 0.393894 0.099334 O\n0.455825 0.867745 0.707848 O\n0.544175 0.132255 0.292152 O\n0.084675 0.139524 0.037170 O\n0.915325 0.860476 0.962830 O\n0.303165 0.093015 0.557248 O\n0.696835 0.906985 0.442752 O\n0.125907 0.893429 0.708297 O\n0.874093 0.106571 0.291703 O\n0.096168 0.586972 0.931977 O\n0.903832 0.413028 0.068023 O\n",
"nsites": 82,
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"elements": [
"Na",
"Mg",
"Mn",
"Si",
"As",
"O"
],
"chemical_system": "As-Mg-Mn-Na-O-Si",
"density": 3.4833674348609365,
"density_atomic": 0.08355625082632046,
"volume": 981.3748126450135,
"volume_molar": 7.207289341545001,
"formula_full": "Na2 Mg5 Mn11 Si12 As2 O50",
"formula_reduced": "Na2Mg5Mn11Si12(AsO25)2",
"formula_anonymous": "A2B2C5D11E12F50",
"energy": -650.07463522,
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{
"id": "mp-571382",
"created_at": "2022-09-04T14:39:11.385192Z",
"structure_string": "Nd1 Co2 As2\n1.0\n-2.026725 2.026725 5.138482\n2.026725 -2.026725 5.138482\n2.026725 2.026725 -5.138482\nNd Co As\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Nd\n0.750000 0.250000 0.500000 Co\n0.250000 0.750000 0.500000 Co\n0.364871 0.364871 0.000000 As\n0.635129 0.635129 0.000000 As\n",
"nsites": 5,
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"density": 8.102346290309715,
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"volume": 84.42760704527198,
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"formula_full": "Nd1 Co2 As2",
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"formula_anonymous": "AB2C2",
"energy": -31.94886318,
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"updated_at": "2021-11-28T01:34:31.193000Z",
"spacegroup": 139
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{
"id": "mp-1217025",
"created_at": "2022-09-04T14:39:11.397108Z",
"structure_string": "Ti1 Al1 N2\n1.0\n4.981084 -1.461173 0.000000\n4.981084 1.461173 0.000000\n4.552457 0.000000 2.494265\nTi Al N\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 Al\n0.256047 0.256047 0.256047 N\n0.743953 0.743953 0.743953 N\n",
"nsites": 4,
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],
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"density": 4.704415908878348,
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"formula_full": "Ti1 Al1 N2",
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{
"id": "mp-1201805",
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"structure_string": "Ca6 S6 O27\n1.0\n-3.534338 -6.121653 0.000000\n-3.534338 6.121653 0.000000\n0.000000 0.000000 -12.773048\nCa S O\n6 6 27\ndirect\n0.811190 0.138483 0.329222 Ca\n0.861517 0.672707 0.662556 Ca\n0.327293 0.188810 0.995889 Ca\n0.330995 0.196053 0.496956 Ca\n0.803947 0.134942 0.830290 Ca\n0.865058 0.669005 0.163623 Ca\n0.789439 0.123188 0.082597 S\n0.876812 0.666250 0.415931 S\n0.333750 0.210561 0.749264 S\n0.341021 0.210819 0.248377 S\n0.789181 0.130202 0.581711 S\n0.869798 0.658979 0.915044 S\n0.592800 0.070144 0.018493 O\n0.929856 0.522655 0.351827 O\n0.477345 0.407200 0.685160 O\n0.847805 0.313739 0.152317 O\n0.686261 0.534066 0.485651 O\n0.465934 0.152195 0.818984 O\n0.748572 0.938877 0.153283 O\n0.061123 0.809694 0.486617 O\n0.190305 0.251428 0.819950 O\n0.970285 0.172945 0.007439 O\n0.827055 0.797340 0.340773 O\n0.202660 0.029715 0.674106 O\n0.198868 0.254607 0.318695 O\n0.745393 0.944261 0.652029 O\n0.055739 0.801132 0.985362 O\n0.483047 0.404109 0.183023 O\n0.595891 0.078938 0.516357 O\n0.921062 0.516953 0.849690 O\n0.468782 0.145360 0.317414 O\n0.854640 0.323422 0.650748 O\n0.676578 0.531218 0.984081 O\n0.204861 0.030738 0.172827 O\n0.969262 0.174123 0.506161 O\n0.825877 0.795139 0.839494 O\n0.220710 0.693816 0.191686 O\n0.306184 0.526894 0.525020 O\n0.473106 0.779290 0.858353 O\n",
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"formula_full": "Ca6 S6 O27",
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"energy": -259.91237895,
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{
"id": "mp-1213282",
"created_at": "2022-09-04T14:39:11.459023Z",
"structure_string": "Cs2 Yb2 S4 O16\n1.0\n0.000000 -4.636676 0.000000\n-9.663744 0.000000 0.908252\n-0.082762 0.000000 -8.218753\nCs Yb S O\n2 2 4 16\ndirect\n0.406364 0.500000 0.750000 Cs\n0.593636 0.500000 0.250000 Cs\n0.512227 0.000000 0.750000 Yb\n0.487773 0.000000 0.250000 Yb\n0.001351 0.799491 0.470924 S\n0.998649 0.200509 0.529076 S\n0.001351 0.200509 0.029076 S\n0.998649 0.799491 0.970924 S\n0.804239 0.827506 0.331389 O\n0.195761 0.172494 0.668611 O\n0.804239 0.172494 0.168611 O\n0.195761 0.827506 0.831389 O\n0.898260 0.655671 0.953036 O\n0.101740 0.344329 0.046964 O\n0.898260 0.344329 0.546964 O\n0.101740 0.655671 0.453036 O\n0.755069 0.898966 0.981213 O\n0.244931 0.101034 0.018787 O\n0.755069 0.101034 0.518787 O\n0.244931 0.898966 0.481213 O\n0.806404 0.822618 0.617071 O\n0.193596 0.177382 0.382929 O\n0.806404 0.177382 0.882929 O\n0.193596 0.822618 0.117071 O\n",
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"formula_full": "Cs2 Yb2 S4 O16",
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"spacegroup": 13
},
{
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{
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{
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}