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{
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{
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"structure_string": "K8 Fe8 As8 O36\n1.0\n5.843306 0.000000 0.000000\n0.000000 8.672237 0.000000\n0.000000 0.000000 18.260671\nK Fe As O\n8 8 8 36\ndirect\n0.750000 0.455762 0.765488 K\n0.250000 0.599588 0.633007 K\n0.750000 0.955762 0.734512 K\n0.750000 0.400412 0.366993 K\n0.250000 0.044238 0.265488 K\n0.250000 0.544238 0.234512 K\n0.250000 0.099588 0.866993 K\n0.750000 0.900412 0.133007 K\n0.250000 0.215008 0.065943 Fe\n0.750000 0.284992 0.565943 Fe\n0.250000 0.715008 0.434057 Fe\n0.500000 0.000000 0.500000 Fe\n0.750000 0.784992 0.934057 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.250000 0.323415 0.441529 As\n0.250000 0.182192 0.647739 As\n0.750000 0.317808 0.147739 As\n0.750000 0.676585 0.558471 As\n0.750000 0.817808 0.352261 As\n0.250000 0.682192 0.852261 As\n0.750000 0.176585 0.941529 As\n0.250000 0.823415 0.058471 As\n0.750000 0.957932 0.422707 O\n0.490124 0.800863 0.861717 O\n0.004530 0.232398 0.476016 O\n0.495470 0.232398 0.476016 O\n0.750000 0.914429 0.272873 O\n0.250000 0.508029 0.475138 O\n0.504530 0.267602 0.976016 O\n0.250000 0.941824 0.433988 O\n0.250000 0.441824 0.066012 O\n0.250000 0.042068 0.577293 O\n0.250000 0.317969 0.349247 O\n0.990124 0.199137 0.138283 O\n0.250000 0.585571 0.772873 O\n0.495470 0.732398 0.023984 O\n0.250000 0.542068 0.922707 O\n0.009876 0.800863 0.861717 O\n0.750000 0.457932 0.077293 O\n0.750000 0.558176 0.933988 O\n0.509876 0.199137 0.138283 O\n0.504530 0.767602 0.523984 O\n0.750000 0.182031 0.849247 O\n0.750000 0.991971 0.975138 O\n0.009876 0.300863 0.638283 O\n0.250000 0.085571 0.727127 O\n0.995470 0.267602 0.976016 O\n0.750000 0.414429 0.227127 O\n0.004530 0.732398 0.023984 O\n0.995470 0.767602 0.523984 O\n0.250000 0.008029 0.024862 O\n0.990124 0.699137 0.361717 O\n0.250000 0.817969 0.150753 O\n0.750000 0.058176 0.566012 O\n0.490124 0.300863 0.638283 O\n0.750000 0.491971 0.524862 O\n0.750000 0.682031 0.650753 O\n0.509876 0.699137 0.361717 O\n",
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{
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"structure_string": "Li4 Nb3 Fe3 Sb2 O16\n1.0\n3.061682 5.365705 0.000000\n-3.061682 5.365705 0.000000\n0.000000 0.158847 10.553022\nLi Nb Fe Sb O\n4 3 3 2 16\ndirect\n0.669115 0.669115 0.098460 Li\n0.001134 0.001134 0.997419 Li\n0.002516 0.002516 0.511432 Li\n0.336425 0.336425 0.610971 Li\n0.826812 0.826812 0.769702 Nb\n0.659753 0.162758 0.280701 Nb\n0.162758 0.659753 0.280701 Nb\n0.817172 0.345619 0.787305 Fe\n0.345619 0.817172 0.787305 Fe\n0.167644 0.167644 0.292362 Fe\n0.645584 0.645584 0.506885 Sb\n0.324151 0.324151 0.980417 Sb\n0.834857 0.305402 0.401771 O\n0.518186 0.518186 0.657349 O\n0.679696 0.679696 0.894983 O\n0.995671 0.995671 0.690690 O\n0.997650 0.997650 0.181238 O\n0.305402 0.834857 0.401771 O\n0.980318 0.520157 0.673048 O\n0.520157 0.980318 0.673048 O\n0.156760 0.156760 0.890984 O\n0.856012 0.856012 0.392991 O\n0.504901 0.016519 0.184365 O\n0.016519 0.504901 0.184365 O\n0.344625 0.344625 0.394674 O\n0.678032 0.160626 0.893041 O\n0.492871 0.492871 0.181319 O\n0.160626 0.678032 0.893041 O\n",
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{
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"created_at": "2022-09-04T14:45:32.153816Z",
"structure_string": "Zn8 Cr8 Bi8 O40\n1.0\n5.314387 0.000000 0.000000\n0.000000 10.723208 0.000000\n0.000000 0.000000 15.266191\nZn Cr Bi O\n8 8 8 40\ndirect\n0.499840 0.358963 0.451314 Zn\n0.999840 0.141037 0.451314 Zn\n0.999840 0.641037 0.048686 Zn\n0.000160 0.358963 0.951314 Zn\n0.500160 0.141037 0.951314 Zn\n0.000160 0.858963 0.548686 Zn\n0.500160 0.641037 0.548686 Zn\n0.499840 0.858963 0.048686 Zn\n0.972708 0.397425 0.590484 Cr\n0.527292 0.897425 0.409516 Cr\n0.027292 0.602575 0.409516 Cr\n0.472708 0.102575 0.590484 Cr\n0.027292 0.102575 0.090484 Cr\n0.972708 0.897425 0.909516 Cr\n0.527292 0.397425 0.090484 Cr\n0.472708 0.602575 0.909516 Cr\n0.976138 0.854361 0.227966 Bi\n0.023862 0.145639 0.772034 Bi\n0.523862 0.354361 0.772034 Bi\n0.023862 0.645639 0.727966 Bi\n0.476138 0.145639 0.272034 Bi\n0.476138 0.645639 0.227966 Bi\n0.523862 0.854361 0.727966 Bi\n0.976138 0.354361 0.272034 Bi\n0.924832 0.332933 0.696319 O\n0.312480 0.041968 0.056766 O\n0.187520 0.541968 0.943234 O\n0.284727 0.778634 0.145048 O\n0.215273 0.278634 0.854952 O\n0.924832 0.832933 0.803681 O\n0.215273 0.778634 0.645048 O\n0.575168 0.832933 0.303681 O\n0.312480 0.541968 0.443234 O\n0.075168 0.667067 0.303681 O\n0.575168 0.332933 0.196319 O\n0.642773 0.200383 0.526490 O\n0.812480 0.958032 0.443234 O\n0.715273 0.721366 0.645048 O\n0.171795 0.023591 0.882540 O\n0.812480 0.458032 0.056766 O\n0.075168 0.167067 0.196319 O\n0.784727 0.221366 0.354952 O\n0.142773 0.799617 0.973510 O\n0.187520 0.041968 0.556766 O\n0.357227 0.799617 0.473510 O\n0.828205 0.976409 0.117460 O\n0.715273 0.221366 0.854952 O\n0.671795 0.976409 0.617460 O\n0.357227 0.299617 0.026490 O\n0.142773 0.299617 0.526490 O\n0.687520 0.458032 0.556766 O\n0.687520 0.958032 0.943234 O\n0.671795 0.476409 0.882540 O\n0.857227 0.700383 0.473510 O\n0.857227 0.200383 0.026490 O\n0.642773 0.700383 0.973510 O\n0.828205 0.476409 0.382540 O\n0.784727 0.721366 0.145048 O\n0.284727 0.278634 0.354952 O\n0.171795 0.523591 0.617460 O\n0.328205 0.523591 0.117460 O\n0.424832 0.167067 0.696319 O\n0.328205 0.023591 0.382540 O\n0.424832 0.667067 0.803681 O\n",
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{
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"structure_string": "U4 Co4 Se12\n1.0\n6.228020 0.000000 0.000000\n0.000000 7.165544 0.000000\n0.000000 0.000000 8.923090\nU Co Se\n4 4 12\ndirect\n0.427511 0.867967 0.250000 U\n0.072489 0.367967 0.250000 U\n0.572489 0.132033 0.750000 U\n0.927511 0.632033 0.750000 U\n0.500000 0.500000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.653708 0.536335 0.250000 Se\n0.846292 0.036335 0.250000 Se\n0.346292 0.463665 0.750000 Se\n0.153708 0.963665 0.750000 Se\n0.655901 0.820478 0.550995 Se\n0.844099 0.320478 0.949005 Se\n0.344099 0.179522 0.050995 Se\n0.155901 0.679522 0.449005 Se\n0.344099 0.179522 0.449005 Se\n0.155901 0.679522 0.050995 Se\n0.655901 0.820478 0.949005 Se\n0.844099 0.320478 0.550995 Se\n",
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{
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"structure_string": "Li8 Mn3 Fe5 B8 O24\n1.0\n5.229278 0.000000 0.000000\n-2.594980 4.541355 0.000000\n-0.338900 -0.564813 20.752348\nLi Mn Fe B O\n8 3 5 8 24\ndirect\n0.678968 0.652660 0.333525 Li\n0.649983 0.676245 0.084199 Li\n0.678742 0.650570 0.833667 Li\n0.652600 0.678838 0.583268 Li\n0.349182 0.338629 0.208561 Li\n0.335814 0.347043 0.459008 Li\n0.348384 0.335501 0.708104 Li\n0.337864 0.347355 0.959175 Li\n0.669280 0.002615 0.941653 Mn\n0.001246 0.322875 0.316948 Mn\n0.003093 0.324740 0.816011 Mn\n0.671927 0.997890 0.442098 Fe\n0.322455 0.994120 0.066691 Fe\n0.316861 0.997728 0.566579 Fe\n0.011751 0.672854 0.191088 Fe\n0.998224 0.674750 0.691443 Fe\n0.999156 0.342724 0.063529 B\n0.997838 0.338928 0.562974 B\n0.665164 0.003405 0.187827 B\n0.667798 0.007198 0.687268 B\n0.340165 0.996612 0.313183 B\n0.340747 0.997261 0.812203 B\n0.006463 0.668608 0.438627 B\n0.004601 0.665968 0.938192 B\n0.927984 0.253875 0.207546 O\n0.932301 0.254115 0.707215 O\n0.742562 0.073728 0.049280 O\n0.972531 0.587133 0.082694 O\n0.743444 0.071120 0.547914 O\n0.975629 0.584000 0.582725 O\n0.415652 0.031171 0.173018 O\n0.731867 0.648494 0.432333 O\n0.418758 0.030362 0.672227 O\n0.728583 0.637744 0.931012 O\n0.646195 0.732091 0.181356 O\n0.648407 0.732673 0.681232 O\n0.372471 0.274022 0.305895 O\n0.373140 0.274115 0.805209 O\n0.271099 0.365295 0.056598 O\n0.577052 0.964216 0.334004 O\n0.273188 0.363074 0.556546 O\n0.577268 0.963514 0.833068 O\n0.030574 0.419769 0.423509 O\n0.040525 0.423670 0.922695 O\n0.253207 0.932709 0.458408 O\n0.245644 0.932891 0.959052 O\n0.067098 0.748104 0.297605 O\n0.067714 0.748198 0.796836 O\n",
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{
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{
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"structure_string": "Zn2 Fe4 O8\n1.0\n-3.465699 4.901242 0.000002\n-0.000009 -0.000004 6.014359\n5.236171 0.026603 -3.007188\nZn Fe O\n2 4 8\ndirect\n0.625000 0.374999 0.749999 Zn\n0.125000 0.374999 0.750000 Zn\n0.994428 0.994436 0.988859 Fe\n0.255571 0.755572 0.511145 Fe\n0.625002 0.374996 0.249999 Fe\n0.624998 0.875006 0.250002 Fe\n0.388424 0.144225 0.776848 O\n0.388425 0.632620 0.776847 O\n0.861575 0.117378 0.723151 O\n0.861576 0.605772 0.723151 O\n0.861682 0.626772 0.253544 O\n0.391862 0.626772 0.253545 O\n0.858138 0.123225 0.246454 O\n0.388317 0.123227 0.246456 O\n",
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"elements": [
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],
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"formula_full": "Zn2 Fe4 O8",
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},
{
"id": "mp-763104",
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"structure_string": "Li4 Mn2 F8\n1.0\n3.286236 0.000000 0.000000\n0.000000 8.752867 0.000000\n0.000000 0.000000 8.768553\nLi Mn F\n4 2 8\ndirect\n0.000000 0.254199 0.981279 Li\n0.000000 0.231068 0.495574 Li\n0.000000 0.754199 0.018721 Li\n0.000000 0.731068 0.504426 Li\n0.500000 0.999805 0.249306 Mn\n0.500000 0.499805 0.750694 Mn\n0.000000 0.111312 0.134512 F\n0.500000 0.168990 0.424473 F\n0.500000 0.324545 0.919878 F\n0.000000 0.384231 0.638673 F\n0.000000 0.611312 0.865488 F\n0.500000 0.668990 0.575527 F\n0.500000 0.824545 0.080122 F\n0.000000 0.884231 0.361327 F\n",
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],
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"volume": 252.2185413319612,
"volume_molar": 10.84925398702106,
"formula_full": "Li4 Mn2 F8",
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},
{
"id": "mp-778607",
"created_at": "2022-09-04T14:45:32.523872Z",
"structure_string": "Li12 Mn4 V4 P12 O48\n1.0\n8.524087 -0.060202 0.009799\n-0.202570 12.072827 -0.007736\n0.009994 -0.005568 8.751031\nLi Mn V P O\n12 4 4 12 48\ndirect\n0.063790 0.345357 0.517104 Li\n0.079264 0.690802 0.085163 Li\n0.178715 0.177813 0.779992 Li\n0.322025 0.322610 0.281547 Li\n0.421468 0.808671 0.582947 Li\n0.435780 0.155009 0.012750 Li\n0.564544 0.847456 0.983524 Li\n0.581525 0.191040 0.414465 Li\n0.682733 0.677101 0.720751 Li\n0.820355 0.823481 0.219237 Li\n0.920456 0.308127 0.915137 Li\n0.936369 0.653381 0.488697 Li\n0.254975 0.605578 0.528791 Mn\n0.746460 0.609009 0.038260 Mn\n0.752860 0.890873 0.536000 Mn\n0.754746 0.105060 0.971947 Mn\n0.243743 0.894496 0.022750 V\n0.245088 0.107509 0.462383 V\n0.255595 0.392598 0.966708 V\n0.744398 0.395307 0.475036 V\n0.044458 0.490010 0.251808 P\n0.115271 0.849465 0.380771 P\n0.115425 0.145309 0.111569 P\n0.384151 0.653395 0.879211 P\n0.384506 0.351289 0.610256 P\n0.454557 0.011409 0.745493 P\n0.539812 0.990782 0.247762 P\n0.615111 0.647101 0.388525 P\n0.615174 0.353197 0.117733 P\n0.884690 0.848853 0.891189 P\n0.885369 0.149420 0.617965 P\n0.957150 0.509478 0.754269 P\n0.055048 0.896523 0.897970 O\n0.051217 0.443968 0.872665 O\n0.052065 0.600650 0.669808 O\n0.060716 0.185174 0.576014 O\n0.106217 0.581003 0.364362 O\n0.129439 0.835819 0.202694 O\n0.137795 0.973866 0.418810 O\n0.131456 0.245664 0.995851 O\n0.177579 0.185179 0.270905 O\n0.188134 0.431717 0.177362 O\n0.232453 0.781953 0.471361 O\n0.235587 0.060001 0.048940 O\n0.263759 0.432946 0.547607 O\n0.267181 0.724899 0.969393 O\n0.307213 0.065082 0.671717 O\n0.329955 0.313566 0.772040 O\n0.356717 0.530198 0.920444 O\n0.375141 0.250128 0.495916 O\n0.373689 0.667285 0.702063 O\n0.393047 0.919163 0.858778 O\n0.438995 0.901342 0.161919 O\n0.441050 0.314896 0.080056 O\n0.447220 0.601897 0.386817 O\n0.444708 0.055184 0.369498 O\n0.543855 0.945466 0.625891 O\n0.554147 0.397159 0.605960 O\n0.555411 0.692313 0.915061 O\n0.548150 0.102233 0.829840 O\n0.596914 0.084655 0.137798 O\n0.628255 0.333556 0.296246 O\n0.629430 0.745056 0.508032 O\n0.633315 0.476944 0.086998 O\n0.675693 0.689377 0.231410 O\n0.683547 0.935714 0.318202 O\n0.730099 0.283032 0.027859 O\n0.735657 0.560526 0.449628 O\n0.764506 0.932292 0.952228 O\n0.771283 0.224058 0.529688 O\n0.809757 0.561426 0.826450 O\n0.834919 0.809112 0.730928 O\n0.877470 0.749526 0.007855 O\n0.860752 0.027213 0.580483 O\n0.879068 0.168034 0.794582 O\n0.896858 0.416750 0.640778 O\n0.944223 0.809526 0.415645 O\n0.946158 0.399995 0.338028 O\n0.955849 0.555323 0.132322 O\n0.947739 0.101620 0.115354 O\n",
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"elements": [
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"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 3.03625426021328,
"density_atomic": 0.0888435945848498,
"volume": 900.4588386346327,
"volume_molar": 6.778362343554856,
"formula_full": "Li12 Mn4 V4 P12 O48",
"formula_reduced": "Li3MnV(PO4)3",
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"energy": -608.95545607,
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"updated_at": "2021-11-28T01:36:58.259000Z",
"spacegroup": 1
},
{
"id": "mp-1105338",
"created_at": "2022-09-04T14:45:32.528452Z",
"structure_string": "Ti6 O14\n1.0\n0.000000 -3.762683 0.000000\n-8.099149 1.881342 1.619978\n-0.001277 0.000000 -9.324102\nTi O\n6 14\ndirect\n0.116459 0.232918 0.324560 Ti\n0.883541 0.767082 0.675440 Ti\n0.220416 0.440832 0.720713 Ti\n0.779584 0.559168 0.279287 Ti\n0.172410 0.344820 0.020625 Ti\n0.827590 0.655180 0.979375 Ti\n0.169790 0.339581 0.526490 O\n0.830210 0.660419 0.473510 O\n0.135141 0.270281 0.822249 O\n0.864859 0.729719 0.177751 O\n0.086216 0.172431 0.117146 O\n0.913784 0.827569 0.882854 O\n0.015931 0.031863 0.374804 O\n0.984069 0.968137 0.625196 O\n0.654421 0.308842 0.322353 O\n0.345579 0.691158 0.677647 O\n0.707520 0.415041 0.048669 O\n0.292480 0.584959 0.951331 O\n0.248005 0.496010 0.250473 O\n0.751995 0.503990 0.749527 O\n",
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"formula_full": "Ti6 O14",
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"updated_at": "2021-11-28T01:36:54.112000Z",
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}
]
}