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{
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"results": [
{
"id": "mp-1075464",
"created_at": "2022-09-04T14:43:19.636943Z",
"structure_string": "Mg10 Si12\n1.0\n5.107513 0.000000 0.000000\n0.194248 6.759002 0.000000\n0.544330 1.342143 12.175657\nMg Si\n10 12\ndirect\n0.922750 0.117131 0.989265 Mg\n0.508475 0.290614 0.594566 Mg\n0.005151 0.095369 0.418557 Mg\n0.067194 0.647771 0.526963 Mg\n0.534063 0.912835 0.837865 Mg\n0.636381 0.229027 0.211962 Mg\n0.460527 0.811784 0.338332 Mg\n0.003763 0.002696 0.671539 Mg\n0.383189 0.405649 0.975275 Mg\n0.404563 0.792147 0.083698 Mg\n0.840457 0.534096 0.042301 Si\n0.053068 0.764865 0.909384 Si\n0.582240 0.912116 0.539396 Si\n0.835164 0.495295 0.356221 Si\n0.136548 0.059230 0.198093 Si\n0.205333 0.258329 0.799513 Si\n0.647241 0.646631 0.690742 Si\n0.363661 0.407344 0.388478 Si\n0.145819 0.439493 0.199838 Si\n0.164721 0.606479 0.745130 Si\n0.719678 0.317868 0.792052 Si\n0.880011 0.756861 0.194461 Si\n",
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"spacegroup": 1
},
{
"id": "mp-28656",
"created_at": "2022-09-04T14:43:19.655068Z",
"structure_string": "Tl5 Cu14 Se10\n1.0\n1.965113 9.211209 0.000000\n-1.965113 9.211209 0.000000\n0.000000 8.683771 16.283670\nTl Cu Se\n5 14 10\ndirect\n0.222732 0.222732 0.821373 Tl\n0.777268 0.777268 0.178627 Tl\n0.886940 0.886940 0.598841 Tl\n0.113060 0.113060 0.401159 Tl\n0.000000 0.000000 0.000000 Tl\n0.024214 0.024214 0.783887 Cu\n0.090053 0.090053 0.619591 Cu\n0.909947 0.909947 0.380409 Cu\n0.635808 0.635808 0.685736 Cu\n0.364192 0.364192 0.314264 Cu\n0.580698 0.580698 0.127868 Cu\n0.419302 0.419302 0.872132 Cu\n0.695721 0.695721 0.530456 Cu\n0.304279 0.304279 0.469544 Cu\n0.809210 0.809210 0.952014 Cu\n0.190790 0.190790 0.047986 Cu\n0.523542 0.523542 0.282273 Cu\n0.476458 0.476458 0.717727 Cu\n0.975786 0.975786 0.216113 Cu\n0.455488 0.455488 0.429499 Se\n0.227304 0.227304 0.616983 Se\n0.429749 0.429749 0.167927 Se\n0.570251 0.570251 0.832073 Se\n0.544512 0.544512 0.570501 Se\n0.884536 0.884536 0.793674 Se\n0.115464 0.115464 0.206326 Se\n0.663149 0.663149 0.981096 Se\n0.336851 0.336851 0.018904 Se\n0.772696 0.772696 0.383017 Se\n",
"nsites": 29,
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"elements": [
"Tl",
"Cu",
"Se"
],
"chemical_system": "Cu-Se-Tl",
"density": 7.6087450882602345,
"density_atomic": 0.04919393291826229,
"volume": 589.5035887491385,
"volume_molar": 12.241633068870568,
"formula_full": "Tl5 Cu14 Se10",
"formula_reduced": "Tl5(Cu7Se5)2",
"formula_anonymous": "A5B10C14",
"energy": -114.58192021,
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"updated_at": "2021-11-28T01:36:09.712000Z",
"spacegroup": 12
},
{
"id": "mp-676314",
"created_at": "2022-09-04T14:43:19.660393Z",
"structure_string": "Dy20 Ti12 O54\n1.0\n3.679058 6.297776 0.000000\n-3.679058 6.297776 0.000000\n0.000000 3.919870 23.949962\nDy Ti O\n20 12 54\ndirect\n0.279966 0.749150 0.243836 Dy\n0.749150 0.279966 0.243836 Dy\n0.626853 0.148984 0.112778 Dy\n0.252286 0.252286 0.234791 Dy\n0.148984 0.626853 0.112778 Dy\n0.864488 0.377625 0.372716 Dy\n0.986065 0.986065 0.506106 Dy\n0.876893 0.876893 0.379710 Dy\n0.477575 0.477575 0.496411 Dy\n0.377625 0.864488 0.372716 Dy\n0.382501 0.382501 0.363742 Dy\n0.115451 0.651632 0.633875 Dy\n0.253132 0.253132 0.751035 Dy\n0.884064 0.884064 0.875319 Dy\n0.733349 0.733349 0.755905 Dy\n0.651632 0.115451 0.633875 Dy\n0.621042 0.621042 0.638374 Dy\n0.388868 0.900227 0.879582 Dy\n0.997999 0.997999 0.997720 Dy\n0.900227 0.388868 0.879582 Dy\n0.008851 0.513194 0.998597 Ti\n0.513194 0.008851 0.998597 Ti\n0.509696 0.509696 0.993035 Ti\n0.755942 0.755942 0.245970 Ti\n0.495636 0.001379 0.492154 Ti\n0.001379 0.495636 0.492154 Ti\n0.105436 0.105436 0.135380 Ti\n0.757643 0.248385 0.752551 Ti\n0.628032 0.628032 0.118486 Ti\n0.377859 0.377859 0.874112 Ti\n0.248385 0.757643 0.752551 Ti\n0.141173 0.141173 0.615506 Ti\n0.976153 0.976153 0.089808 O\n0.305591 0.804190 0.145085 O\n0.804190 0.305591 0.145085 O\n0.206323 0.616403 0.015933 O\n0.403518 0.403518 0.268993 O\n0.516422 0.042609 0.409574 O\n0.504557 0.504557 0.083272 O\n0.659242 0.029735 0.207975 O\n0.616403 0.206323 0.015933 O\n0.633192 0.633192 0.205282 O\n0.260666 0.260666 0.139120 O\n0.042609 0.516422 0.409574 O\n0.561274 0.900904 0.078536 O\n0.029735 0.659242 0.207975 O\n0.387653 0.946467 0.281980 O\n0.807763 0.807763 0.484896 O\n0.822699 0.276292 0.668480 O\n0.749356 0.749356 0.324144 O\n0.839511 0.376366 0.485470 O\n0.900904 0.561274 0.078536 O\n0.946467 0.387653 0.281980 O\n0.076036 0.076036 0.211592 O\n0.042884 0.042884 0.411287 O\n0.525437 0.525437 0.405044 O\n0.276292 0.822699 0.668480 O\n0.731221 0.198298 0.335081 O\n0.376366 0.839511 0.485470 O\n0.641012 0.163588 0.540257 O\n0.975759 0.975759 0.774802 O\n0.081321 0.525904 0.916690 O\n0.995926 0.995926 0.596430 O\n0.111032 0.605481 0.730373 O\n0.163588 0.641012 0.540257 O\n0.198298 0.731221 0.335081 O\n0.278676 0.278676 0.653778 O\n0.299337 0.299337 0.484422 O\n0.776647 0.776647 0.657360 O\n0.726541 0.726541 0.846750 O\n0.525904 0.081321 0.916690 O\n0.911248 0.375126 0.779304 O\n0.977147 0.400795 0.576945 O\n0.605481 0.111032 0.730373 O\n0.416351 0.818894 0.981202 O\n0.245066 0.245066 0.843958 O\n0.504566 0.504566 0.917277 O\n0.560722 0.560722 0.730368 O\n0.400795 0.977147 0.576945 O\n0.375126 0.911248 0.779304 O\n0.039929 0.039929 0.905940 O\n0.257478 0.632023 0.828039 O\n0.818894 0.416351 0.981202 O\n0.828999 0.828999 0.977506 O\n0.632023 0.257478 0.828039 O\n0.225794 0.225794 0.009840 O\n",
"nsites": 86,
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"elements": [
"Dy",
"Ti",
"O"
],
"chemical_system": "Dy-O-Ti",
"density": 7.014754165120178,
"density_atomic": 0.07748895120562492,
"volume": 1109.8356431717618,
"volume_molar": 7.771612167029631,
"formula_full": "Dy20 Ti12 O54",
"formula_reduced": "Dy10Ti6O27",
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"energy": -775.38984533,
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"updated_at": "2021-11-28T01:36:08.698000Z",
"spacegroup": 8
},
{
"id": "mp-561386",
"created_at": "2022-09-04T14:43:19.667094Z",
"structure_string": "K2 Hg3 C8 N8 O8\n1.0\n4.110862 0.000000 0.000000\n-0.762658 10.664507 0.000000\n-0.950255 -0.496565 11.154191\nK Hg C N O\n2 3 8 8 8\ndirect\n0.785355 0.510575 0.210292 K\n0.214645 0.489425 0.789708 K\n0.729121 0.116149 0.390297 Hg\n0.000000 0.000000 0.000000 Hg\n0.270879 0.883851 0.609703 Hg\n0.219288 0.151274 0.678327 C\n0.215325 0.231764 0.202864 C\n0.300622 0.640260 0.479144 C\n0.780712 0.848726 0.321673 C\n0.784675 0.768236 0.797136 C\n0.713940 0.248011 0.950580 C\n0.286060 0.751989 0.049420 C\n0.699378 0.359740 0.520856 C\n0.297698 0.079336 0.601479 N\n0.702302 0.920664 0.398521 N\n0.766573 0.310884 0.427802 N\n0.316826 0.862256 0.029790 N\n0.233427 0.689116 0.572198 N\n0.809913 0.873345 0.761304 N\n0.190087 0.126655 0.238696 N\n0.683174 0.137744 0.970210 N\n0.284567 0.642163 0.068521 O\n0.239710 0.336964 0.165626 O\n0.358495 0.583459 0.389631 O\n0.145385 0.229107 0.748634 O\n0.854615 0.770893 0.251366 O\n0.715433 0.357837 0.931479 O\n0.641505 0.416541 0.610369 O\n0.760290 0.663036 0.834374 O\n",
"nsites": 29,
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"elements": [
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"Hg",
"C",
"N",
"O"
],
"chemical_system": "C-Hg-K-N-O",
"density": 3.4504379179677818,
"density_atomic": 0.05930430755917956,
"volume": 489.00326457839515,
"volume_molar": 10.15464307376075,
"formula_full": "K2 Hg3 C8 N8 O8",
"formula_reduced": "K2Hg3C8(NO)8",
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"energy": -206.22693022,
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"spacegroup": 2
},
{
"id": "mp-1219518",
"created_at": "2022-09-04T14:43:19.891941Z",
"structure_string": "Sc1 Ga6 Co6\n1.0\n0.000000 0.000000 4.889392\n-4.348978 4.348978 2.444696\n-4.283761 -4.283761 -2.444696\nSc Ga Co\n1 6 6\ndirect\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.000000 Ga\n0.000000 0.500000 0.000000 Ga\n0.759486 0.756266 0.275238 Ga\n0.240514 0.243734 0.724762 Ga\n0.484248 0.756266 0.724762 Ga\n0.515752 0.243734 0.275238 Ga\n0.660710 0.348557 0.669978 Co\n0.339290 0.651443 0.330022 Co\n0.990732 0.348557 0.330022 Co\n0.009268 0.651443 0.669978 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.000000 0.500000 Co\n",
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{
"id": "mp-977417",
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"structure_string": "Nd2 B4 H2 F20\n1.0\n5.886281 0.000000 0.000000\n0.000000 7.077912 0.000000\n0.000000 3.379645 8.141895\nNd B H F\n2 4 2 20\ndirect\n0.750000 0.232629 0.343515 Nd\n0.250000 0.767371 0.656485 Nd\n0.250000 0.251746 0.049439 B\n0.250000 0.586059 0.305084 B\n0.750000 0.413941 0.694916 B\n0.750000 0.748254 0.950561 B\n0.750000 0.927977 0.152737 H\n0.250000 0.072023 0.847263 H\n0.250000 0.071886 0.015075 F\n0.750000 0.576580 0.100278 F\n0.250000 0.665811 0.136410 F\n0.445493 0.252889 0.142980 F\n0.054507 0.252889 0.142980 F\n0.750000 0.927943 0.263496 F\n0.250000 0.739717 0.372477 F\n0.447177 0.459122 0.366359 F\n0.052823 0.459122 0.366359 F\n0.000000 0.000000 0.500000 F\n0.500000 0.000000 0.500000 F\n0.947177 0.540878 0.633641 F\n0.552823 0.540878 0.633641 F\n0.750000 0.260283 0.627523 F\n0.250000 0.072057 0.736504 F\n0.945493 0.747111 0.857020 F\n0.554507 0.747111 0.857020 F\n0.750000 0.334189 0.863590 F\n0.250000 0.423420 0.899722 F\n0.750000 0.928114 0.984925 F\n",
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"spacegroup": 11
},
{
"id": "mp-818432",
"created_at": "2022-09-04T14:43:19.640090Z",
"structure_string": "Ca2 Fe10 P10 O44\n1.0\n6.442837 0.000000 0.000000\n-1.505394 7.785471 0.000000\n-0.087414 -1.507021 15.757845\nCa Fe P O\n2 10 10 44\ndirect\n0.022861 0.597394 0.140547 Ca\n0.977139 0.402606 0.859453 Ca\n0.403071 0.398512 0.631360 Fe\n0.596929 0.601488 0.368640 Fe\n0.038005 0.207128 0.488461 Fe\n0.961995 0.792872 0.511539 Fe\n0.393883 0.897098 0.281200 Fe\n0.606117 0.102902 0.718800 Fe\n0.286796 0.730580 0.757627 Fe\n0.713204 0.269420 0.242373 Fe\n0.287246 0.230711 0.005659 Fe\n0.712754 0.769289 0.994341 Fe\n0.086709 0.053702 0.679261 P\n0.913291 0.946298 0.320739 P\n0.084130 0.523639 0.359550 P\n0.915870 0.476361 0.640450 P\n0.534338 0.212893 0.439784 P\n0.465662 0.787107 0.560216 P\n0.790773 0.190317 0.043961 P\n0.209227 0.809683 0.956039 P\n0.487411 0.561930 0.152486 P\n0.512589 0.438070 0.847514 P\n0.015268 0.023715 0.582451 O\n0.984732 0.976285 0.417549 O\n0.923093 0.624205 0.407396 O\n0.076907 0.375795 0.592604 O\n0.116836 0.372916 0.407134 O\n0.883164 0.627084 0.592866 O\n0.621452 0.733444 0.490324 O\n0.378548 0.266556 0.509676 O\n0.307436 0.182493 0.686528 O\n0.692564 0.817507 0.313472 O\n0.305339 0.643914 0.353350 O\n0.694661 0.356086 0.646650 O\n0.424334 0.647428 0.626184 O\n0.575666 0.352572 0.373816 O\n0.924850 0.139197 0.730382 O\n0.075150 0.860803 0.269618 O\n0.565882 0.959113 0.607921 O\n0.434118 0.040887 0.392079 O\n0.372211 0.708616 0.185740 O\n0.627789 0.291384 0.814260 O\n0.514790 0.917457 0.783921 O\n0.485210 0.082543 0.216079 O\n0.981606 0.467961 0.271302 O\n0.018394 0.532039 0.728698 O\n0.160786 0.700606 0.868747 O\n0.839214 0.299394 0.131253 O\n0.563322 0.479582 0.230540 O\n0.436678 0.520418 0.769460 O\n0.116788 0.884509 0.709591 O\n0.883212 0.115491 0.290409 O\n0.742982 0.210715 0.484378 O\n0.257018 0.789285 0.515622 O\n0.584520 0.222187 0.006145 O\n0.415480 0.777813 0.993855 O\n0.212518 0.999849 0.943765 O\n0.787482 0.000151 0.056235 O\n0.976163 0.262757 0.986285 O\n0.023837 0.737243 0.013715 O\n0.212474 0.094157 0.112599 O\n0.787526 0.905843 0.887401 O\n0.316111 0.435804 0.096636 O\n0.683889 0.564196 0.903364 O\n0.317280 0.368610 0.899315 O\n0.682720 0.631390 0.100685 O\n",
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"elements": [
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"density": 3.4712322077527658,
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"volume": 790.4217090685987,
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"formula_full": "Ca2 Fe10 P10 O44",
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},
{
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{
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{
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{
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{
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"structure_string": "Ba2 Tl2 W3 O10\n1.0\n3.928133 0.000000 0.000000\n-0.095614 3.927295 0.000000\n-1.905289 -1.914282 19.074601\nBa Tl W O\n2 2 3 10\ndirect\n0.794352 0.839541 0.703715 Ba\n0.082606 0.158535 0.297338 Ba\n0.225925 0.281343 0.557484 Tl\n0.668280 0.727864 0.443446 Tl\n0.518174 0.595362 0.166964 W\n0.360957 0.401748 0.833646 W\n0.441809 0.497233 0.000521 W\n0.515942 0.094200 0.165560 O\n0.570162 0.644703 0.270290 O\n0.017488 0.594992 0.165887 O\n0.242448 0.217789 0.429787 O\n0.942352 0.497064 0.000405 O\n0.860907 0.400541 0.834961 O\n0.308385 0.351147 0.730462 O\n0.360742 0.902141 0.835273 O\n0.804373 0.779906 0.570809 O\n0.442515 0.997185 0.000400 O\n",
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}