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{
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{
"id": "mp-763248",
"created_at": "2022-09-04T14:40:13.421860Z",
"structure_string": "V4 Fe1 O12\n1.0\n4.476877 5.080533 0.000000\n-4.476877 5.080533 0.000000\n0.000000 2.101070 5.680652\nV Fe O\n4 1 12\ndirect\n0.795994 0.621381 0.999662 V\n0.612423 0.788550 0.519823 V\n0.378619 0.204005 0.000338 V\n0.211450 0.387577 0.480177 V\n0.081940 0.918060 0.500000 Fe\n0.974075 0.800539 0.845338 O\n0.929657 0.399204 0.032192 O\n0.792570 0.960304 0.450851 O\n0.634928 0.625396 0.799877 O\n0.600796 0.070343 0.967808 O\n0.661333 0.652287 0.292097 O\n0.374604 0.365072 0.200123 O\n0.369351 0.902703 0.545843 O\n0.347713 0.338667 0.707903 O\n0.199461 0.025925 0.154662 O\n0.097297 0.630649 0.454157 O\n0.039696 0.207430 0.549149 O\n",
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"formula_full": "V4 Fe1 O12",
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{
"id": "mp-1353956",
"created_at": "2022-09-04T14:40:13.760588Z",
"structure_string": "Ba4 Ca1 Cr4 Cu2 F28\n1.0\n5.403751 -0.000322 -0.001218\n-2.702231 7.078040 -0.175886\n-0.003330 0.014121 15.032934\nBa Ca Cr Cu F\n4 1 4 2 28\ndirect\n0.117387 0.374382 0.622064 Ba\n0.256783 0.361560 0.126255 Ba\n0.894246 0.636299 0.373403 Ba\n0.742868 0.627123 0.878093 Ba\n0.423636 0.001609 0.749208 Ca\n0.140625 0.239458 0.372274 Cr\n0.101303 0.243631 0.874194 Cr\n0.853612 0.755724 0.625029 Cr\n0.898977 0.759478 0.127566 Cr\n0.500521 0.002796 0.001026 Cu\n0.500782 0.999282 0.497644 Cu\n0.843455 0.505147 0.095542 F\n0.158757 0.506022 0.898870 F\n0.085057 0.012743 0.653456 F\n0.071199 0.986211 0.845284 F\n0.295714 0.170426 0.477898 F\n0.585245 0.765262 0.709337 F\n0.825759 0.235328 0.789206 F\n0.646156 0.494557 0.599760 F\n0.936125 0.001171 0.150771 F\n0.887423 0.275973 0.452204 F\n0.403545 0.280617 0.952756 F\n0.618645 0.109970 0.612391 F\n0.927658 0.996321 0.350635 F\n0.151981 0.750029 0.204936 F\n0.644467 0.665005 0.218969 F\n0.340834 0.491514 0.403933 F\n0.878416 0.174397 0.979742 F\n0.610403 0.723740 0.047199 F\n0.983528 0.334078 0.280459 F\n0.030337 0.677844 0.722893 F\n0.507424 0.892939 0.886216 F\n0.497738 0.117405 0.109947 F\n0.117870 0.715494 0.547293 F\n0.703406 0.826931 0.519107 F\n0.123801 0.828035 0.022175 F\n0.359248 0.319614 0.776932 F\n0.400648 0.242603 0.295547 F\n0.374574 0.881846 0.389774 F\n",
"nsites": 39,
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"elements": [
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"Cu",
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"density": 4.206129886575667,
"density_atomic": 0.067828504860646,
"volume": 574.9795027934891,
"volume_molar": 8.878480769069755,
"formula_full": "Ba4 Ca1 Cr4 Cu2 F28",
"formula_reduced": "Ba4CaCr4Cu2F28",
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"energy": -236.06454663,
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"spacegroup": 5
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{
"id": "mp-768173",
"created_at": "2022-09-04T14:40:14.102755Z",
"structure_string": "Li8 Al8 Fe4 O24\n1.0\n-3.270844 -2.802539 4.907074\n4.059213 1.440422 4.906971\n-5.050956 8.725333 0.009763\nLi Al Fe O\n8 8 4 24\ndirect\n0.750221 0.749785 0.624986 Li\n0.250267 0.249718 0.874998 Li\n0.750207 0.749775 0.124988 Li\n0.250289 0.249698 0.374987 Li\n0.395788 0.104189 0.625003 Li\n0.895782 0.604200 0.874995 Li\n0.395797 0.104216 0.124998 Li\n0.895808 0.604197 0.375009 Li\n0.168167 0.831867 0.750023 Al\n0.668048 0.331788 0.999971 Al\n0.168224 0.831963 0.250035 Al\n0.668098 0.331726 0.499927 Al\n0.340164 0.659969 0.500003 Al\n0.840074 0.159740 0.750019 Al\n0.340275 0.659871 0.999971 Al\n0.840015 0.159773 0.249996 Al\n0.500226 0.499492 0.749811 Fe\n0.000463 0.999783 0.000084 Fe\n0.500257 0.499742 0.250023 Fe\n0.000436 0.999805 0.500093 Fe\n0.769691 0.437682 0.688378 O\n0.269847 0.938044 0.938416 O\n0.769628 0.437720 0.188425 O\n0.269914 0.938132 0.438458 O\n0.062096 0.730299 0.561557 O\n0.562018 0.230199 0.811576 O\n0.062286 0.730363 0.061620 O\n0.561820 0.230178 0.311583 O\n0.898742 0.884442 0.805062 O\n0.398672 0.384620 0.055179 O\n0.898867 0.884599 0.305196 O\n0.398713 0.384578 0.555162 O\n0.615470 0.601275 0.444914 O\n0.115390 0.101311 0.694832 O\n0.615532 0.601257 0.944930 O\n0.115390 0.101301 0.194819 O\n0.432364 0.765235 0.678981 O\n0.932308 0.265224 0.928981 O\n0.432502 0.765319 0.179029 O\n0.932215 0.265275 0.428973 O\n0.734764 0.067597 0.570986 O\n0.234797 0.567688 0.821001 O\n0.734752 0.067435 0.070986 O\n0.234735 0.567811 0.321042 O\n",
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"elements": [
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"Al",
"Fe",
"O"
],
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"density": 3.482002518768348,
"density_atomic": 0.10499517551614873,
"volume": 419.06687410825464,
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"formula_full": "Li8 Al8 Fe4 O24",
"formula_reduced": "Li2Al2FeO6",
"formula_anonymous": "AB2C2D6",
"energy": -310.4084957,
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"updated_at": "2021-11-28T01:34:54.946000Z",
"spacegroup": 5
},
{
"id": "mp-781049",
"created_at": "2022-09-04T14:40:14.630304Z",
"structure_string": "V8 O2 F22\n1.0\n2.649392 4.784014 0.000000\n-2.649392 4.784014 0.000000\n0.000000 3.943717 17.248485\nV O F\n8 2 22\ndirect\n0.755509 0.622880 0.436673 V\n0.249694 0.127807 0.936875 V\n0.377120 0.244491 0.563327 V\n0.872193 0.750306 0.063125 V\n0.024019 0.882703 0.682548 V\n0.492245 0.371365 0.189069 V\n0.117297 0.975981 0.317452 V\n0.628635 0.507755 0.810931 V\n0.018008 0.743123 0.371399 O\n0.256877 0.981992 0.628601 O\n0.967384 0.235361 0.399810 F\n0.542548 0.214149 0.875253 F\n0.473112 0.526888 0.500000 F\n0.764639 0.032616 0.600190 F\n0.465137 0.738437 0.898686 F\n0.261563 0.534863 0.101314 F\n0.506991 0.782286 0.350851 F\n0.532839 0.008175 0.476604 F\n0.034562 0.517101 0.974726 F\n0.235538 0.713898 0.774511 F\n0.957643 0.042357 0.000000 F\n0.217714 0.493009 0.649149 F\n0.016835 0.290176 0.848391 F\n0.709824 0.983165 0.151609 F\n0.735891 0.219476 0.274815 F\n0.780524 0.264109 0.725185 F\n0.991825 0.467161 0.523396 F\n0.482899 0.965438 0.025274 F\n0.785851 0.457452 0.124747 F\n0.210312 0.272265 0.253565 F\n0.727735 0.789688 0.746435 F\n0.286102 0.764462 0.225489 F\n",
"nsites": 32,
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"elements": [
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"F"
],
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"density": 3.2565775141673163,
"density_atomic": 0.07318639660086637,
"volume": 437.239726045225,
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"formula_full": "V8 O2 F22",
"formula_reduced": "V4OF11",
"formula_anonymous": "AB4C11",
"energy": -224.85150564,
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"updated_at": "2021-11-28T01:34:48.617000Z",
"spacegroup": 5
},
{
"id": "mp-764746",
"created_at": "2022-09-04T14:40:15.228589Z",
"structure_string": "Li5 V7 O12\n1.0\n2.505904 -4.480561 0.133079\n-5.204890 0.024916 -0.069034\n1.042855 -1.880160 -9.709588\nLi V O\n5 7 12\ndirect\n0.161459 0.831167 0.003452 Li\n0.669286 0.832955 0.494978 Li\n0.082107 0.164646 0.250613 Li\n0.327155 0.164581 0.493883 Li\n0.840023 0.162070 0.008110 Li\n0.493333 0.488723 0.000087 V\n0.236251 0.473435 0.749826 V\n0.995982 0.489628 0.499378 V\n0.574686 0.147980 0.750218 V\n0.418999 0.839555 0.249913 V\n0.913374 0.828306 0.749884 V\n0.750238 0.500490 0.250272 V\n0.037760 0.809537 0.369916 O\n0.277778 0.796614 0.625788 O\n0.145325 0.517007 0.128630 O\n0.771886 0.810356 0.129412 O\n0.517402 0.795430 0.874501 O\n0.372287 0.517737 0.371573 O\n0.619205 0.486799 0.626481 O\n0.473004 0.182847 0.129073 O\n0.867555 0.486667 0.873811 O\n0.198969 0.163563 0.878578 O\n0.709161 0.181826 0.370741 O\n0.964413 0.163808 0.620791 O\n",
"nsites": 24,
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],
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"density_atomic": 0.10566842674611097,
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"formula_full": "Li5 V7 O12",
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"energy": -189.605855,
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"updated_at": "2021-11-28T01:34:54.331000Z",
"spacegroup": 5
},
{
"id": "mp-1233681",
"created_at": "2022-09-04T14:40:15.467525Z",
"structure_string": "Rb2 Ca1 Nd2 W4 O16\n1.0\n7.203479 0.079752 3.652862\n-1.748168 6.988590 3.652862\n0.152870 0.198071 7.660811\nRb Ca Nd W O\n2 1 2 4 16\ndirect\n0.926627 0.073373 0.750000 Rb\n0.198355 0.801644 0.250000 Rb\n0.668753 0.331247 0.750000 Ca\n0.219984 0.780016 0.750000 Nd\n0.765798 0.234202 0.250000 Nd\n0.677440 0.710542 0.805436 W\n0.676520 0.706389 0.301922 W\n0.293611 0.323480 0.198078 W\n0.289458 0.322560 0.694564 W\n0.605120 0.403129 0.462246 O\n0.277872 0.067315 0.762054 O\n0.028283 0.327819 0.876371 O\n0.283820 0.068045 0.390540 O\n0.731275 0.651062 0.552132 O\n0.348938 0.268725 0.947868 O\n0.672181 0.971717 0.623629 O\n0.383919 0.621783 0.547424 O\n0.037073 0.308459 0.273563 O\n0.691541 0.962927 0.226437 O\n0.378217 0.616081 0.952576 O\n0.931955 0.716180 0.109460 O\n0.256055 0.389019 0.420922 O\n0.610981 0.743945 0.079078 O\n0.932685 0.722128 0.737946 O\n0.596871 0.394880 0.037754 O\n",
"nsites": 25,
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"elements": [
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],
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"volume": 376.39511788714753,
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"formula_full": "Rb2 Ca1 Nd2 W4 O16",
"formula_reduced": "Rb2CaNd2(WO4)4",
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"energy": -209.36542824000003,
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"spacegroup": 5
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{
"id": "mp-534793",
"created_at": "2022-09-04T14:40:15.526426Z",
"structure_string": "K1 Ca5 Mg5 Al1 Si12 O36\n1.0\n4.507708 4.906772 0.000000\n-4.507708 4.906772 0.000000\n0.000000 4.393296 15.343291\nK Ca Mg Al Si O\n1 5 5 1 12 36\ndirect\n0.305609 0.694391 0.000000 K\n0.700886 0.305297 0.167639 Ca\n0.303135 0.700937 0.332161 Ca\n0.699624 0.300376 0.500000 Ca\n0.299063 0.696865 0.667839 Ca\n0.694703 0.299114 0.832361 Ca\n0.094408 0.903810 0.165881 Mg\n0.907700 0.090866 0.333920 Mg\n0.093705 0.906295 0.500000 Mg\n0.909134 0.092300 0.666080 Mg\n0.096190 0.905592 0.834119 Mg\n0.905652 0.094348 0.000000 Al\n0.378099 0.195714 0.009495 Si\n0.804286 0.621901 0.990505 Si\n0.188559 0.376096 0.176336 Si\n0.624202 0.806262 0.156660 Si\n0.381028 0.192400 0.340415 Si\n0.809249 0.621727 0.326302 Si\n0.194679 0.379164 0.506388 Si\n0.620836 0.805321 0.493612 Si\n0.378273 0.190751 0.673698 Si\n0.807600 0.618972 0.659585 Si\n0.193738 0.375798 0.843340 Si\n0.623904 0.811441 0.823664 Si\n0.346369 0.356668 0.916029 O\n0.617064 0.115565 0.982136 O\n0.178359 0.053123 0.034679 O\n0.946877 0.821641 0.965321 O\n0.884435 0.382936 0.017864 O\n0.368954 0.322458 0.090617 O\n0.643332 0.653631 0.083971 O\n0.091157 0.602627 0.152809 O\n0.026177 0.194944 0.203936 O\n0.800302 0.978770 0.121185 O\n0.391526 0.885822 0.184399 O\n0.331080 0.368836 0.253426 O\n0.668167 0.642968 0.248000 O\n0.612422 0.112377 0.308125 O\n0.204760 0.025922 0.369641 O\n0.975109 0.798500 0.297847 O\n0.884277 0.388081 0.356277 O\n0.371946 0.329617 0.418920 O\n0.632914 0.668245 0.414761 O\n0.116380 0.611203 0.475098 O\n0.027628 0.203127 0.535648 O\n0.796873 0.972372 0.464352 O\n0.388797 0.883620 0.524902 O\n0.331755 0.367086 0.585239 O\n0.670383 0.628054 0.581080 O\n0.611919 0.115723 0.643723 O\n0.201500 0.024891 0.702153 O\n0.974078 0.795240 0.630359 O\n0.887623 0.387578 0.691875 O\n0.357032 0.331833 0.752000 O\n0.631164 0.668920 0.746574 O\n0.114178 0.608474 0.815601 O\n0.021230 0.199698 0.878815 O\n0.805056 0.973823 0.796064 O\n0.397373 0.908843 0.847191 O\n0.677542 0.631046 0.909383 O\n",
"nsites": 60,
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],
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"volume": 678.7348854486252,
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"formula_full": "K1 Ca5 Mg5 Al1 Si12 O36",
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"energy": -464.27998406,
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{
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{
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{
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{
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}