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{
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{
"id": "mp-780419",
"created_at": "2022-09-04T14:45:58.599056Z",
"structure_string": "Li5 Mn6 B6 O18\n1.0\n5.269484 0.000000 0.000000\n-0.009217 5.944897 0.000000\n-2.411398 -0.309337 12.134511\nLi Mn B O\n5 6 6 18\ndirect\n0.896587 0.195747 0.478696 Li\n0.773178 0.469132 0.853448 Li\n0.234929 0.514818 0.149090 Li\n0.106323 0.799826 0.515974 Li\n0.559569 0.862946 0.814275 Li\n0.030288 0.041670 0.720139 Mn\n0.301724 0.286516 0.952510 Mn\n0.375133 0.362138 0.380876 Mn\n0.637844 0.622834 0.613649 Mn\n0.695032 0.707566 0.053282 Mn\n0.960848 0.971581 0.273065 Mn\n0.470679 0.133622 0.602413 B\n0.855968 0.198093 0.060234 B\n0.809334 0.478526 0.270869 B\n0.196743 0.530421 0.730922 B\n0.138562 0.798995 0.936746 B\n0.525632 0.863309 0.399908 B\n0.354965 0.015955 0.341397 O\n0.746791 0.037586 0.117065 O\n0.204534 0.116666 0.585221 O\n0.117712 0.222414 0.077452 O\n0.589593 0.283290 0.541483 O\n0.964379 0.330526 0.341481 O\n0.695502 0.343221 0.988728 O\n0.079878 0.381432 0.792748 O\n0.545486 0.480617 0.259498 O\n0.462670 0.548116 0.747718 O\n0.929469 0.624558 0.208474 O\n0.295555 0.657937 0.009303 O\n0.040324 0.667754 0.655199 O\n0.414180 0.694806 0.455505 O\n0.872483 0.782233 0.918083 O\n0.789871 0.885246 0.412888 O\n0.255887 0.952287 0.876465 O\n0.626768 0.994554 0.676773 O\n",
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"spacegroup": 1
},
{
"id": "mp-754896",
"created_at": "2022-09-04T14:45:58.602053Z",
"structure_string": "Li3 Ni4 O8\n1.0\n-2.798961 4.905367 -0.019402\n-2.854962 -1.647508 -4.665000\n-2.944842 1.534484 4.757445\nLi Ni O\n3 4 8\ndirect\n0.000000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.500000 0.999999 Ni\n0.000000 0.000001 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.000000 0.500000 0.500000 Ni\n0.791011 0.722420 0.944836 O\n0.208989 0.277580 0.055164 O\n0.219054 0.752872 0.005750 O\n0.780946 0.247128 0.994250 O\n0.755225 0.720431 0.498116 O\n0.755224 0.277680 0.498116 O\n0.244776 0.722320 0.501885 O\n0.244775 0.279568 0.501884 O\n",
"nsites": 15,
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"elements": [
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"density": 4.680297140623465,
"density_atomic": 0.11021641308234546,
"volume": 136.09588245983946,
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"formula_full": "Li3 Ni4 O8",
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"energy": -88.74441857,
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"spacegroup": 12
},
{
"id": "mp-1246001",
"created_at": "2022-09-04T14:45:58.605547Z",
"structure_string": "Si4 Ge4 N8\n1.0\n7.613709 0.000000 0.810703\n0.000000 5.945387 0.000000\n-1.937999 0.000000 4.771575\nSi Ge N\n4 4 8\ndirect\n0.111265 0.361423 0.640900 Si\n0.888735 0.861423 0.859100 Si\n0.888735 0.638577 0.359100 Si\n0.111265 0.138577 0.140900 Si\n0.298064 0.881995 0.715904 Ge\n0.701936 0.381995 0.784096 Ge\n0.701936 0.118005 0.284096 Ge\n0.298064 0.618005 0.215904 Ge\n0.134739 0.879583 0.980768 N\n0.865261 0.379583 0.519232 N\n0.865261 0.120417 0.019232 N\n0.134739 0.620417 0.480768 N\n0.186642 0.359755 0.986481 N\n0.813358 0.859755 0.513519 N\n0.813358 0.640245 0.013519 N\n0.186642 0.140245 0.486481 N\n",
"nsites": 16,
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"elements": [
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"formula_full": "Si4 Ge4 N8",
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{
"id": "mp-735518",
"created_at": "2022-09-04T14:45:58.608213Z",
"structure_string": "Fe4 H8 Cl20 O12\n1.0\n7.123075 0.000000 0.000000\n0.000000 8.508625 0.000000\n0.000000 0.000000 14.453200\nFe H Cl O\n4 8 20 12\ndirect\n0.819281 0.250000 0.107948 Fe\n0.680719 0.250000 0.607948 Fe\n0.180719 0.750000 0.892052 Fe\n0.319281 0.750000 0.392052 Fe\n0.578877 0.054365 0.390031 H\n0.921123 0.445635 0.890031 H\n0.421123 0.554365 0.609969 H\n0.078877 0.945635 0.109969 H\n0.421123 0.945635 0.609969 H\n0.078877 0.554365 0.109969 H\n0.578877 0.445635 0.390031 H\n0.921123 0.054365 0.890031 H\n0.133278 0.250000 0.167554 Cl\n0.366722 0.250000 0.667554 Cl\n0.866722 0.750000 0.832446 Cl\n0.633278 0.750000 0.332446 Cl\n0.644066 0.250000 0.264280 Cl\n0.855934 0.250000 0.764280 Cl\n0.355934 0.750000 0.735720 Cl\n0.144066 0.750000 0.235720 Cl\n0.766461 0.985028 0.118585 Cl\n0.733539 0.514972 0.618585 Cl\n0.233539 0.485028 0.881415 Cl\n0.266461 0.014972 0.381415 Cl\n0.233539 0.014972 0.881415 Cl\n0.266461 0.485028 0.381415 Cl\n0.766461 0.514972 0.118585 Cl\n0.733539 0.985028 0.618585 Cl\n0.593812 0.250000 0.978303 Cl\n0.906188 0.250000 0.478303 Cl\n0.406188 0.750000 0.021697 Cl\n0.093812 0.750000 0.521697 Cl\n0.957653 0.250000 0.993660 O\n0.542347 0.250000 0.493660 O\n0.042347 0.750000 0.006340 O\n0.457653 0.750000 0.506340 O\n0.210416 0.549270 0.134227 O\n0.289584 0.950730 0.634227 O\n0.789584 0.049270 0.865773 O\n0.710416 0.450730 0.365773 O\n0.789584 0.450730 0.865773 O\n0.710416 0.049270 0.365773 O\n0.210416 0.950730 0.134227 O\n0.289584 0.549270 0.634227 O\n",
"nsites": 44,
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"elements": [
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"chemical_system": "Cl-Fe-H-O",
"density": 2.1468167938334424,
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"volume": 875.9733888529638,
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"formula_full": "Fe4 H8 Cl20 O12",
"formula_reduced": "FeH2Cl5O3",
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{
"id": "mp-761117",
"created_at": "2022-09-04T14:45:58.610739Z",
"structure_string": "Na7 W13 O39\n1.0\n5.550389 0.000000 0.000000\n-2.759640 9.229770 0.000000\n-2.750087 -4.144169 15.387448\nNa W O\n7 13 39\ndirect\n0.845574 0.151570 0.536181 Na\n0.696245 0.309065 0.080570 Na\n0.461093 0.538204 0.384573 Na\n0.613676 0.383957 0.844294 Na\n0.228936 0.768947 0.689972 Na\n0.075395 0.923134 0.231117 Na\n0.309419 0.693245 0.924590 Na\n0.309266 0.191449 0.422434 W\n0.924447 0.575906 0.269356 W\n0.382931 0.113519 0.653441 W\n0.462291 0.038862 0.883740 W\n0.846751 0.656327 0.040515 W\n0.231108 0.271027 0.193359 W\n0.771390 0.732415 0.807641 W\n0.073240 0.419393 0.728247 W\n0.690669 0.808285 0.576383 W\n0.615477 0.881864 0.345005 W\n0.152976 0.344484 0.962185 W\n0.536612 0.964270 0.115074 W\n0.000502 0.500419 0.499662 W\n0.890212 0.109138 0.153614 O\n0.962147 0.042291 0.387893 O\n0.389856 0.110181 0.153629 O\n0.464108 0.040506 0.387095 O\n0.262234 0.226577 0.310090 O\n0.341302 0.152926 0.539397 O\n0.420249 0.076919 0.765490 O\n0.737077 0.275449 0.694095 O\n0.507931 0.000047 0.002460 O\n0.567014 0.414021 0.228879 O\n0.187736 0.306193 0.073659 O\n0.884506 0.616390 0.157209 O\n0.640925 0.342611 0.461957 O\n0.811660 0.201870 0.923067 O\n0.957570 0.540854 0.382558 O\n0.925738 0.579484 0.771521 O\n0.773482 0.739224 0.309644 O\n0.314834 0.195210 0.922044 O\n0.847634 0.650630 0.537884 O\n0.146914 0.344855 0.463103 O\n0.232642 0.275976 0.694816 O\n0.695400 0.806086 0.076912 O\n0.068306 0.418233 0.229150 O\n0.042579 0.464811 0.619255 O\n0.727292 0.766420 0.691429 O\n0.658690 0.847628 0.461410 O\n0.588802 0.927565 0.233012 O\n0.119565 0.392304 0.847332 O\n0.419988 0.583163 0.771819 O\n0.493386 0.494340 0.996570 O\n0.799729 0.689268 0.919391 O\n0.279368 0.739495 0.309383 O\n0.207199 0.808518 0.079856 O\n0.357232 0.653326 0.536481 O\n0.538386 0.955678 0.613007 O\n0.994990 0.500775 0.997768 O\n0.606308 0.883048 0.844293 O\n0.030440 0.952992 0.613309 O\n0.109336 0.877890 0.843484 O\n",
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"formula_full": "Na7 W13 O39",
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{
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"structure_string": "Mg1 Tl2 P4 O16\n1.0\n-6.921476 0.000000 0.000000\n-0.235968 -7.441024 0.000000\n1.096533 3.021038 7.146580\nMg Tl P O\n1 2 4 16\ndirect\n0.500000 0.500000 0.000000 Mg\n0.244746 0.934539 0.786727 Tl\n0.755254 0.065461 0.213273 Tl\n0.824866 0.256962 0.727781 P\n0.175134 0.743038 0.272219 P\n0.732355 0.655982 0.737793 P\n0.267645 0.344018 0.262207 P\n0.033964 0.257910 0.831000 O\n0.966036 0.742090 0.169000 O\n0.797218 0.072071 0.548661 O\n0.202782 0.927929 0.451339 O\n0.672808 0.279955 0.856352 O\n0.327192 0.720045 0.143648 O\n0.814838 0.437520 0.660483 O\n0.185162 0.562480 0.339517 O\n0.625144 0.690407 0.568014 O\n0.374856 0.309593 0.431986 O\n0.904518 0.802325 0.811679 O\n0.095482 0.197675 0.188321 O\n0.601924 0.676881 0.885638 O\n0.398076 0.323119 0.114362 O\n0.249670 0.456028 0.785852 O\n0.750330 0.543972 0.214148 O\n",
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{
"id": "mp-1079627",
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"structure_string": "Pr1 Al1 H6\n1.0\n2.794301 -3.239271 0.000000\n2.794301 3.239271 0.000000\n-0.960796 0.000000 4.168676\nPr Al H\n1 1 6\ndirect\n0.500000 0.500000 0.500000 Pr\n0.000000 0.000000 0.000000 Al\n0.295615 0.938521 0.295615 H\n0.295615 0.295615 0.938521 H\n0.938521 0.295615 0.295615 H\n0.704385 0.061479 0.704385 H\n0.704385 0.704385 0.061479 H\n0.061479 0.704385 0.704385 H\n",
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{
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"structure_string": "Al2 Pt1\n1.0\n0.000000 2.974377 2.974377\n2.974377 0.000000 2.974377\n2.974377 2.974377 0.000000\nAl Pt\n2 1\ndirect\n0.750000 0.750000 0.750000 Al\n0.250000 0.250000 0.250000 Al\n0.000000 0.000000 0.000000 Pt\n",
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{
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{
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"formula_full": "Ta2 Fe2 O8",
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{
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{
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"structure_string": "Cs8 Re4 Cl12 O12\n1.0\n7.189810 0.000000 0.000000\n0.000000 10.816058 0.000000\n0.000000 0.000000 12.867611\nCs Re Cl O\n8 4 12 12\ndirect\n0.250000 0.655380 0.910939 Cs\n0.250000 0.155380 0.589061 Cs\n0.750000 0.344620 0.089061 Cs\n0.750000 0.844620 0.410939 Cs\n0.250000 0.966762 0.181889 Cs\n0.250000 0.466762 0.318111 Cs\n0.750000 0.033238 0.818111 Cs\n0.750000 0.533238 0.681889 Cs\n0.250000 0.687685 0.566792 Re\n0.250000 0.187685 0.933208 Re\n0.750000 0.312315 0.433208 Re\n0.750000 0.812315 0.066792 Re\n0.250000 0.876811 0.445884 Cl\n0.250000 0.376811 0.054116 Cl\n0.750000 0.123189 0.554116 Cl\n0.750000 0.623189 0.945884 Cl\n0.020402 0.821026 0.667209 Cl\n0.479598 0.321026 0.832791 Cl\n0.520402 0.178974 0.332791 Cl\n0.979598 0.678974 0.167209 Cl\n0.979598 0.178974 0.332791 Cl\n0.520402 0.678974 0.167209 Cl\n0.479598 0.821026 0.667209 Cl\n0.020402 0.321026 0.832791 Cl\n0.250000 0.587453 0.673094 O\n0.250000 0.087453 0.826906 O\n0.750000 0.412547 0.326906 O\n0.750000 0.912547 0.173094 O\n0.060221 0.635292 0.493736 O\n0.439779 0.135292 0.006264 O\n0.560221 0.364708 0.506264 O\n0.939779 0.864708 0.993736 O\n0.939779 0.364708 0.506264 O\n0.560221 0.864708 0.993736 O\n0.439779 0.635292 0.493736 O\n0.060221 0.135292 0.006264 O\n",
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}