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{
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"results": [
{
"id": "mp-1228449",
"created_at": "2022-09-04T14:46:17.728531Z",
"structure_string": "Ba2 Ta1 Cu2 Pb2 Cl1 O8\n1.0\n2.819195 -2.819429 0.000000\n2.819195 2.819429 0.000000\n0.000000 0.000000 16.038315\nBa Ta Cu Pb Cl O\n2 1 2 2 1 8\ndirect\n0.492013 0.492013 0.349357 Ba\n0.492013 0.492013 0.650643 Ba\n0.986380 0.986380 0.500000 Ta\n0.998323 0.998323 0.221506 Cu\n0.998323 0.998323 0.778494 Cu\n0.499736 0.499736 0.119190 Pb\n0.499736 0.499736 0.880810 Pb\n0.999432 0.999432 0.000000 Cl\n0.987245 0.987245 0.376232 O\n0.987245 0.987245 0.623768 O\n0.999266 0.498751 0.210650 O\n0.498751 0.999266 0.210650 O\n0.999266 0.498751 0.789350 O\n0.498751 0.999266 0.789350 O\n0.976871 0.483650 0.500000 O\n0.483650 0.976871 0.500000 O\n",
"nsites": 16,
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],
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"volume_molar": 9.596346775553199,
"formula_full": "Ba2 Ta1 Cu2 Pb2 Cl1 O8",
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"updated_at": "2021-11-28T01:37:25.582000Z",
"spacegroup": 38
},
{
"id": "mp-764870",
"created_at": "2022-09-04T14:46:24.168294Z",
"structure_string": "Li12 Mn4 Fe4 Co4 P12 O48\n1.0\n10.470692 0.000000 0.014114\n0.000000 6.098325 0.000000\n0.019259 0.000000 14.317688\nLi Mn Fe Co P O\n12 4 4 4 12 48\ndirect\n0.998155 0.500431 0.666922 Li\n0.999910 0.000585 0.000032 Li\n0.999910 0.499415 0.000032 Li\n0.999341 0.001119 0.333341 Li\n0.999341 0.498881 0.333341 Li\n0.998155 0.999569 0.666922 Li\n0.500874 0.000102 0.500577 Li\n0.500874 0.499898 0.500577 Li\n0.501277 0.001537 0.166794 Li\n0.501277 0.498463 0.166794 Li\n0.500782 0.000442 0.833235 Li\n0.500782 0.499558 0.833235 Li\n0.218341 0.750000 0.159865 Mn\n0.218559 0.750000 0.493105 Mn\n0.281791 0.250000 0.659536 Mn\n0.719744 0.750000 0.007094 Mn\n0.217835 0.750000 0.825184 Fe\n0.280429 0.250000 0.992821 Fe\n0.281485 0.250000 0.325750 Fe\n0.720019 0.750000 0.341349 Fe\n0.720047 0.750000 0.673318 Co\n0.781146 0.250000 0.839209 Co\n0.779533 0.250000 0.507353 Co\n0.780317 0.250000 0.173158 Co\n0.093183 0.250000 0.807472 P\n0.093562 0.250000 0.138249 P\n0.092664 0.250000 0.471406 P\n0.407476 0.750000 0.306263 P\n0.407907 0.750000 0.639670 P\n0.404749 0.750000 0.971837 P\n0.595373 0.250000 0.360536 P\n0.594054 0.250000 0.028222 P\n0.597376 0.250000 0.694382 P\n0.905674 0.750000 0.859357 P\n0.904349 0.750000 0.194651 P\n0.903348 0.750000 0.527543 P\n0.040872 0.750000 0.237025 O\n0.040044 0.750000 0.569558 O\n0.042243 0.750000 0.901469 O\n0.095934 0.250000 0.578794 O\n0.096751 0.250000 0.914192 O\n0.097469 0.250000 0.245982 O\n0.163978 0.049287 0.093065 O\n0.163978 0.450713 0.093065 O\n0.163439 0.049082 0.426280 O\n0.163439 0.450918 0.426280 O\n0.163897 0.046918 0.763234 O\n0.163897 0.453082 0.763234 O\n0.337861 0.548552 0.594675 O\n0.337861 0.951448 0.594675 O\n0.336454 0.547189 0.263025 O\n0.336454 0.952811 0.263025 O\n0.333837 0.547134 0.928275 O\n0.333837 0.952866 0.928275 O\n0.405621 0.750000 0.413811 O\n0.404252 0.750000 0.079187 O\n0.402973 0.750000 0.746914 O\n0.457748 0.250000 0.402004 O\n0.456297 0.250000 0.067839 O\n0.460458 0.250000 0.736474 O\n0.544294 0.750000 0.263955 O\n0.541724 0.750000 0.929615 O\n0.546031 0.750000 0.599040 O\n0.597780 0.250000 0.253396 O\n0.598353 0.250000 0.920604 O\n0.597888 0.250000 0.586605 O\n0.664467 0.049132 0.073923 O\n0.666193 0.047581 0.405284 O\n0.668026 0.046737 0.738465 O\n0.668026 0.453263 0.738465 O\n0.664467 0.450868 0.073923 O\n0.666193 0.452419 0.405284 O\n0.835153 0.545804 0.903474 O\n0.835153 0.954196 0.903474 O\n0.833136 0.546033 0.238229 O\n0.832141 0.546862 0.571895 O\n0.833136 0.953967 0.238229 O\n0.832141 0.953138 0.571895 O\n0.903342 0.750000 0.751852 O\n0.902883 0.750000 0.420362 O\n0.904878 0.750000 0.087415 O\n0.956044 0.250000 0.764998 O\n0.954923 0.250000 0.098780 O\n0.954394 0.250000 0.431344 O\n",
"nsites": 84,
"nelements": 6,
"elements": [
"Li",
"Mn",
"Fe",
"Co",
"P",
"O"
],
"chemical_system": "Co-Fe-Li-Mn-O-P",
"density": 3.45429100129272,
"density_atomic": 0.09188005122977583,
"volume": 914.2354501950679,
"volume_molar": 6.554350677210318,
"formula_full": "Li12 Mn4 Fe4 Co4 P12 O48",
"formula_reduced": "Li3MnFeCo(PO4)3",
"formula_anonymous": "ABCD3E3F12",
"energy": -579.49014576,
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"energy_uncorrected": -524.26614576,
"band_gap": 0.0205000000000001,
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"updated_at": "2021-11-28T01:37:32.863000Z",
"spacegroup": 6
},
{
"id": "mp-1212425",
"created_at": "2022-09-04T14:47:01.336788Z",
"structure_string": "K4 P8 Pt2 W2 Cl2 O20\n1.0\n8.387092 -0.573139 -0.253035\n-3.697983 6.903994 -4.657026\n1.457820 1.026012 10.661755\nK P Pt W Cl O\n4 8 2 2 2 20\ndirect\n0.226735 0.090318 0.855385 K\n0.773265 0.909682 0.144615 K\n0.118747 0.719361 0.955781 K\n0.881253 0.280639 0.044219 K\n0.217693 0.318787 0.623464 P\n0.782307 0.681213 0.376536 P\n0.242292 0.124063 0.323368 P\n0.757708 0.875937 0.676632 P\n0.704116 0.300871 0.394171 P\n0.295884 0.699129 0.605829 P\n0.301424 0.480413 0.288331 P\n0.698576 0.519587 0.711669 P\n0.507656 0.403208 0.355660 Pt\n0.492344 0.596792 0.644340 Pt\n0.213853 0.795031 0.406538 W\n0.786147 0.204969 0.593462 W\n0.515015 0.240311 0.096144 Cl\n0.484985 0.759689 0.903856 Cl\n0.169002 0.323101 0.156395 O\n0.830998 0.676899 0.843605 O\n0.291028 0.990426 0.348349 O\n0.708972 0.009574 0.651651 O\n0.046633 0.351604 0.686235 O\n0.953367 0.648396 0.313765 O\n0.124276 0.189832 0.452068 O\n0.875724 0.810168 0.547932 O\n0.243808 0.195914 0.666109 O\n0.756192 0.804086 0.333891 O\n0.363809 0.672794 0.283321 O\n0.636191 0.327206 0.716679 O\n0.118068 0.008900 0.184648 O\n0.881932 0.991100 0.815352 O\n0.183222 0.549236 0.433441 O\n0.816778 0.450764 0.566559 O\n0.645241 0.115887 0.410213 O\n0.354759 0.884113 0.589787 O\n0.168687 0.712436 0.712851 O\n0.831313 0.287564 0.287149 O\n",
"nsites": 38,
"nelements": 6,
"elements": [
"K",
"P",
"Pt",
"W",
"Cl",
"O"
],
"chemical_system": "Cl-K-O-P-Pt-W",
"density": 4.0151640921183676,
"density_atomic": 0.059168046878955445,
"volume": 642.238539286914,
"volume_molar": 10.178028644954175,
"formula_full": "K4 P8 Pt2 W2 Cl2 O20",
"formula_reduced": "K2P4PtWClO10",
"formula_anonymous": "ABCD2E4F10",
"energy": -267.18906121000003,
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"updated_at": "2021-11-28T01:37:49.333000Z",
"spacegroup": 2
},
{
"id": "mp-1177396",
"created_at": "2022-09-04T14:46:08.572185Z",
"structure_string": "Li4 Mn3 V2 Cr1 P6 O24\n1.0\n8.457842 0.000000 0.000000\n3.711872 7.673096 0.000000\n3.721087 2.409450 7.296121\nLi Mn V Cr P O\n4 3 2 1 6 24\ndirect\n0.752682 0.144749 0.352469 Li\n0.265387 0.858150 0.651872 Li\n0.645707 0.263310 0.863337 Li\n0.865004 0.645324 0.265278 Li\n0.348015 0.348287 0.344869 Mn\n0.151450 0.152924 0.150573 Mn\n0.655890 0.658256 0.660512 Mn\n0.009210 0.002765 0.999488 V\n0.492076 0.502304 0.500747 V\n0.853370 0.849527 0.853066 Cr\n0.059133 0.746037 0.446650 P\n0.442725 0.058345 0.750160 P\n0.747182 0.443872 0.058118 P\n0.244428 0.557539 0.939661 P\n0.568137 0.941961 0.248006 P\n0.928878 0.242490 0.553599 P\n0.464705 0.913548 0.674425 O\n0.672329 0.465220 0.913033 O\n0.916161 0.663543 0.473004 O\n0.065645 0.902561 0.261602 O\n0.009035 0.810060 0.610743 O\n0.257369 0.601547 0.436687 O\n0.254030 0.080546 0.897099 O\n0.450390 0.248701 0.592851 O\n0.170197 0.409290 0.976790 O\n0.604228 0.428790 0.256989 O\n0.096497 0.758548 0.911102 O\n0.405553 0.001753 0.183452 O\n0.607787 0.004025 0.818088 O\n0.892996 0.250475 0.082869 O\n0.394469 0.580297 0.741845 O\n0.811613 0.607920 0.009262 O\n0.579054 0.743470 0.396627 O\n0.763393 0.908005 0.094804 O\n0.733904 0.396951 0.582043 O\n0.940800 0.175532 0.410233 O\n0.911522 0.094963 0.753834 O\n0.094465 0.300604 0.504030 O\n0.309693 0.528622 0.092438 O\n0.564889 0.086189 0.310749 O\n",
"nsites": 40,
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"elements": [
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"V",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-Mn-O-P-V",
"density": 3.2133471009832713,
"density_atomic": 0.08447686020845496,
"volume": 473.50244672086615,
"volume_molar": 7.128745960893641,
"formula_full": "Li4 Mn3 V2 Cr1 P6 O24",
"formula_reduced": "Li4Mn3V2Cr(PO4)6",
"formula_anonymous": "AB2C3D4E6F24",
"energy": -316.40039101,
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"updated_at": "2021-11-28T01:37:22.606000Z",
"spacegroup": 1
},
{
"id": "mp-720249",
"created_at": "2022-09-04T14:46:00.877230Z",
"structure_string": "Ba6 Yb6 Al13 Si11 N29 O13\n1.0\n6.278127 0.000000 0.000000\n3.115510 5.519474 0.000000\n0.130965 0.024346 29.543048\nBa Yb Al Si N O\n6 6 13 11 29 13\ndirect\n0.702396 0.658592 0.963013 Ba\n0.644855 0.682229 0.290063 Ba\n0.679373 0.671888 0.611536 Ba\n0.321109 0.329302 0.447140 Ba\n0.296092 0.324682 0.120561 Ba\n0.382475 0.295774 0.781339 Ba\n0.757048 0.604983 0.757192 Yb\n0.632866 0.609773 0.096899 Yb\n0.652944 0.653951 0.428080 Yb\n0.381035 0.335736 0.909367 Yb\n0.338133 0.339552 0.559086 Yb\n0.325183 0.317373 0.238233 Yb\n0.316395 0.859721 0.189300 Al\n0.331461 0.873693 0.516763 Al\n0.020084 0.994148 0.931677 Al\n0.865016 0.813524 0.515950 Al\n0.107057 0.687551 0.357649 Al\n0.168389 0.656930 0.681264 Al\n0.146848 0.664139 0.022073 Al\n0.190675 0.150783 0.681552 Al\n0.175238 0.135437 0.354619 Al\n0.153169 0.155150 0.024305 Al\n0.694089 0.178902 0.684269 Al\n0.647521 0.217298 0.352462 Al\n0.646662 0.186372 0.017150 Al\n0.377828 0.837293 0.852525 Si\n0.020765 0.959856 0.768245 Si\n0.001660 0.013522 0.595617 Si\n0.994983 0.008094 0.433469 Si\n0.966642 0.021027 0.267594 Si\n0.972367 0.011273 0.104465 Si\n0.831921 0.809325 0.190993 Si\n0.892061 0.777766 0.852405 Si\n0.760647 0.356273 0.192323 Si\n0.796959 0.344526 0.519805 Si\n0.809552 0.363214 0.856093 Si\n0.045939 0.954770 0.828063 N\n0.207579 0.746566 0.079668 N\n0.065130 0.710878 0.741659 N\n0.962551 0.766311 0.416547 N\n0.013722 0.461113 0.343768 N\n0.990136 0.486760 0.033664 N\n0.992324 0.476429 0.837713 N\n0.935777 0.499843 0.181532 N\n0.969372 0.483603 0.512034 N\n0.755783 0.261965 0.576188 N\n0.783255 0.273741 0.908011 N\n0.728759 0.267676 0.245845 N\n0.509523 0.537742 0.837799 N\n0.493580 0.543262 0.504897 N\n0.469392 0.537474 0.173457 N\n0.250697 0.974740 0.081002 N\n0.068021 0.181859 0.741877 N\n0.262141 0.970495 0.410143 N\n0.582794 0.943698 0.840947 N\n0.528754 0.984068 0.185351 N\n0.538994 0.992676 0.508359 N\n0.714369 0.202295 0.077729 N\n0.792570 0.228008 0.743818 N\n0.747931 0.253382 0.409851 N\n0.966725 0.009146 0.164625 N\n0.986602 0.992355 0.993873 N\n0.016815 0.991602 0.656291 N\n0.991487 0.028538 0.494771 N\n0.975394 0.999601 0.325596 N\n0.307091 0.931454 0.906056 O\n0.261046 0.998489 0.579128 O\n0.224779 0.992292 0.246633 O\n0.517076 0.024172 0.688291 O\n0.470815 0.082612 0.332977 O\n0.449328 0.071081 0.998834 O\n0.999569 0.742427 0.905903 O\n0.015667 0.763002 0.575555 O\n0.973140 0.773200 0.242723 O\n0.493153 0.494581 0.674191 O\n0.428084 0.532850 0.344264 O\n0.435664 0.485831 0.992559 O\n0.076977 0.447760 0.661532 O\n",
"nsites": 78,
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"elements": [
"Ba",
"Yb",
"Al",
"Si",
"N",
"O"
],
"chemical_system": "Al-Ba-N-O-Si-Yb",
"density": 5.086913913851825,
"density_atomic": 0.07619237547356926,
"volume": 1023.724480503404,
"volume_molar": 7.90386271929407,
"formula_full": "Ba6 Yb6 Al13 Si11 N29 O13",
"formula_reduced": "Ba6Yb6Al13Si11N29O13",
"formula_anonymous": "A6B6C11D13E13F29",
"energy": -572.05207437,
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"updated_at": "2021-11-28T01:37:12.730000Z",
"spacegroup": 1
},
{
"id": "mp-772501",
"created_at": "2022-09-04T14:46:08.543210Z",
"structure_string": "Na8 Li4 Mn4 P4 C4 O28\n1.0\n6.783513 0.000000 0.000000\n0.011725 8.857829 0.000000\n0.009057 0.122953 10.225056\nNa Li Mn P C O\n8 4 4 4 4 28\ndirect\n0.749070 0.082436 0.878817 Na\n0.746461 0.083553 0.379509 Na\n0.999500 0.254431 0.625088 Na\n0.000288 0.257707 0.124286 Na\n0.499111 0.257122 0.124040 Na\n0.497847 0.745665 0.875397 Na\n0.498435 0.742999 0.376503 Na\n0.000643 0.743765 0.376680 Na\n0.521985 0.271219 0.616040 Li\n0.019248 0.730772 0.883332 Li\n0.250749 0.914679 0.627283 Li\n0.246483 0.909003 0.123131 Li\n0.252566 0.359893 0.884508 Mn\n0.252444 0.361739 0.392446 Mn\n0.752284 0.643569 0.615280 Mn\n0.752865 0.641193 0.107947 Mn\n0.751494 0.411235 0.848994 P\n0.750466 0.411103 0.355253 P\n0.250551 0.594749 0.651316 P\n0.250533 0.594721 0.145346 P\n0.242806 0.045881 0.866564 C\n0.250225 0.052260 0.366095 C\n0.742552 0.945989 0.632747 C\n0.750750 0.940731 0.132061 C\n0.726016 0.092330 0.642102 O\n0.750460 0.086836 0.142780 O\n0.250156 0.089211 0.987928 O\n0.248065 0.093327 0.488007 O\n0.255095 0.145508 0.771618 O\n0.252891 0.154352 0.272733 O\n0.935279 0.314914 0.887467 O\n0.567903 0.325483 0.901822 O\n0.935964 0.318253 0.396300 O\n0.568379 0.317077 0.402233 O\n0.735707 0.421291 0.696185 O\n0.266304 0.430948 0.596209 O\n0.746944 0.427456 0.202735 O\n0.248799 0.434892 0.084798 O\n0.767177 0.574849 0.902161 O\n0.235286 0.579948 0.803764 O\n0.749184 0.570919 0.413776 O\n0.246558 0.573914 0.297262 O\n0.432129 0.693689 0.614032 O\n0.068463 0.683018 0.599913 O\n0.434470 0.689608 0.105670 O\n0.070895 0.692351 0.099623 O\n0.753007 0.861238 0.737217 O\n0.752376 0.855128 0.236333 O\n0.749499 0.882744 0.518955 O\n0.749465 0.878819 0.017855 O\n0.224188 0.904221 0.837571 O\n0.249986 0.911266 0.334288 O\n",
"nsites": 52,
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],
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"density": 2.8415217915499578,
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