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{
"id": "mp-753550",
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"structure_string": "Mn5 O5 F1\n1.0\n1.768496 -3.063125 0.000000\n1.768496 3.063125 0.000000\n0.000000 0.000000 14.322626\nMn O F\n5 5 1\ndirect\n0.333333 0.666667 0.862472 Mn\n0.333333 0.666667 0.505156 Mn\n0.000000 0.000000 0.690253 Mn\n0.000000 0.000000 0.037487 Mn\n0.000000 0.000000 0.319820 Mn\n0.333333 0.666667 0.723701 O\n0.333333 0.666667 0.359446 O\n0.333333 0.666667 0.999203 O\n0.000000 0.000000 0.860510 O\n0.000000 0.000000 0.542881 O\n0.000000 0.000000 0.178271 F\n",
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{
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"formula_full": "Mn1 Co3 O8",
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{
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"structure_string": "Cu8 Pt2 O10\n1.0\n2.911170 0.000000 0.000000\n0.000000 6.036784 0.000000\n0.000000 1.615620 13.135328\nCu Pt O\n8 2 10\ndirect\n0.500000 0.699479 0.701290 Cu\n0.500000 0.101926 0.098407 Cu\n0.500000 0.300521 0.298710 Cu\n0.500000 0.898074 0.901593 Cu\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.500000 Cu\n0.000000 0.597641 0.096233 Cu\n0.000000 0.402359 0.903767 Cu\n0.000000 0.199938 0.701393 Pt\n0.000000 0.800062 0.298607 Pt\n0.000000 0.895281 0.648248 O\n0.000000 0.104719 0.351752 O\n0.000000 0.503751 0.754674 O\n0.000000 0.700047 0.452338 O\n0.000000 0.898302 0.145159 O\n0.000000 0.101698 0.854841 O\n0.000000 0.299953 0.547662 O\n0.000000 0.496249 0.245326 O\n0.000000 0.701192 0.949424 O\n0.000000 0.298808 0.050576 O\n",
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"elements": [
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"volume": 230.8416266153413,
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"formula_full": "Cu8 Pt2 O10",
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{
"id": "mp-753554",
"created_at": "2022-09-04T14:43:16.856300Z",
"structure_string": "Li4 Co4 P4 O16\n1.0\n-2.584553 4.476784 0.003632\n-7.753851 -4.475707 -0.000981\n5.167041 0.005379 9.407950\nLi Co P O\n4 4 4 16\ndirect\n0.114661 0.115146 0.230175 Li\n0.614696 0.615187 0.230174 Li\n0.865272 0.865312 0.730249 Li\n0.365141 0.365246 0.730150 Li\n0.062565 0.395976 0.125517 Co\n0.313081 0.979412 0.625492 Co\n0.562635 0.895924 0.125450 Co\n0.813094 0.479436 0.625563 Co\n0.380386 0.713569 0.760452 P\n0.880415 0.213694 0.760545 P\n0.630018 0.296802 0.260550 P\n0.130100 0.796893 0.260500 P\n0.461140 0.793744 0.922278 O\n0.961565 0.293905 0.922354 O\n0.710724 0.377170 0.422384 O\n0.211367 0.877407 0.422310 O\n0.212012 0.828119 0.704179 O\n0.712040 0.328229 0.704328 O\n0.635667 0.684242 0.703390 O\n0.135473 0.184193 0.703291 O\n0.745208 0.410041 0.203957 O\n0.245008 0.909917 0.203656 O\n0.208447 0.543730 0.703138 O\n0.708328 0.043886 0.703388 O\n0.317915 0.269678 0.203866 O\n0.817981 0.769811 0.203979 O\n0.741816 0.125922 0.203178 O\n0.241761 0.625927 0.203146 O\n",
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"formula_full": "Li4 Co4 P4 O16",
"formula_reduced": "LiCoPO4",
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},
{
"id": "mp-753555",
"created_at": "2022-09-04T14:44:42.352782Z",
"structure_string": "Ce3 Th2 O9\n1.0\n-1.960118 2.810459 9.846181\n1.960118 -2.810459 9.846181\n1.960118 2.810459 -9.846181\nCe Th O\n3 2 9\ndirect\n0.905426 0.895123 0.010303 Ce\n0.457866 0.500000 0.957866 Ce\n0.115180 0.104877 0.010303 Ce\n0.701719 0.697312 0.004407 Th\n0.307095 0.302688 0.004407 Th\n0.654621 0.412820 0.241800 O\n0.557847 0.801645 0.756202 O\n0.055141 0.798105 0.257035 O\n0.828980 0.587180 0.241800 O\n0.954556 0.198355 0.756202 O\n0.140178 0.396397 0.743782 O\n0.458930 0.201895 0.257035 O\n0.347385 0.603603 0.743782 O\n0.238347 0.000000 0.238347 O\n",
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"volume": 216.96379929543866,
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"formula_full": "Ce3 Th2 O9",
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"spacegroup": 44
},
{
"id": "mp-753556",
"created_at": "2022-09-04T14:41:09.661712Z",
"structure_string": "Cr2 P4 O16\n1.0\n2.472821 4.551318 0.000000\n-2.472821 4.551318 0.000000\n0.000000 3.497917 12.879636\nCr P O\n2 4 16\ndirect\n0.000000 0.000000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.664410 0.601179 0.612505 P\n0.601179 0.664410 0.112505 P\n0.398821 0.335590 0.887495 P\n0.335590 0.398821 0.387495 P\n0.843666 0.247871 0.610315 O\n0.771542 0.411036 0.042389 O\n0.660197 0.510604 0.232940 O\n0.885904 0.716951 0.596477 O\n0.716951 0.885904 0.096477 O\n0.510604 0.660197 0.732940 O\n0.411036 0.771542 0.542389 O\n0.752129 0.156334 0.889685 O\n0.247871 0.843666 0.110315 O\n0.588964 0.228458 0.457611 O\n0.489396 0.339803 0.267060 O\n0.283049 0.114096 0.903523 O\n0.114096 0.283049 0.403523 O\n0.339803 0.489396 0.767060 O\n0.228458 0.588964 0.957611 O\n0.156334 0.752129 0.389685 O\n",
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"formula_full": "Cr2 P4 O16",
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{
"id": "mp-753557",
"created_at": "2022-09-04T14:44:11.313286Z",
"structure_string": "Li4 Cu2 Sb2 O10\n1.0\n5.142079 0.000000 0.000000\n-1.557191 5.348744 0.000000\n-1.495209 -2.369650 7.335368\nLi Cu Sb O\n4 2 2 10\ndirect\n0.210846 0.899529 0.352660 Li\n0.411602 0.297670 0.809851 Li\n0.593527 0.706897 0.217138 Li\n0.770760 0.095826 0.605546 Li\n0.016486 0.511782 0.006177 Cu\n0.697536 0.907446 0.909818 Cu\n0.089847 0.685959 0.692017 Sb\n0.890451 0.297407 0.299265 Sb\n0.008453 0.009939 0.811880 O\n0.335626 0.655081 0.920218 O\n0.135187 0.345127 0.548980 O\n0.212045 0.523696 0.229258 O\n0.462925 0.924232 0.702277 O\n0.579971 0.081258 0.357835 O\n0.795349 0.474998 0.778793 O\n0.889156 0.668958 0.445123 O\n0.696086 0.351573 0.068589 O\n0.907286 0.952894 0.145713 O\n",
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{
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"created_at": "2022-09-04T14:47:17.032210Z",
"structure_string": "Li20 Mn4 O12 F8\n1.0\n-4.766881 -1.974067 0.003796\n4.768478 -5.926112 -0.007856\n1.016925 -1.969853 11.385658\nLi Mn O F\n20 4 12 8\ndirect\n0.876354 0.128029 0.748071 Li\n0.126355 0.878028 0.248070 Li\n0.376354 0.628029 0.748071 Li\n0.626354 0.378030 0.248072 Li\n0.459369 0.868498 0.936687 Li\n0.709366 0.618495 0.436686 Li\n0.959366 0.368495 0.936686 Li\n0.209369 0.118498 0.436687 Li\n0.290944 0.384404 0.559450 Li\n0.540944 0.134403 0.059451 Li\n0.790947 0.884406 0.559451 Li\n0.040947 0.634406 0.059452 Li\n0.274847 0.025737 0.653568 Li\n0.524834 0.775741 0.153569 Li\n0.774851 0.525737 0.653571 Li\n0.024841 0.275741 0.153568 Li\n0.475864 0.227477 0.842863 Li\n0.725864 0.977476 0.342861 Li\n0.975859 0.727478 0.842860 Li\n0.225874 0.477475 0.342861 Li\n0.250394 0.751330 0.498084 Mn\n0.500424 0.501347 0.998074 Mn\n0.000412 0.001342 0.998088 Mn\n0.750409 0.251333 0.498076 Mn\n0.250593 0.251426 0.997736 O\n0.500617 0.001452 0.497737 O\n0.750616 0.751452 0.997737 O\n0.000595 0.501426 0.497737 O\n0.747685 0.114848 0.909625 O\n0.997679 0.864847 0.409627 O\n0.247685 0.614850 0.909622 O\n0.497679 0.364850 0.409628 O\n0.002910 0.138062 0.586683 O\n0.252915 0.888060 0.086681 O\n0.502911 0.638060 0.586686 O\n0.752916 0.388062 0.086681 O\n0.570309 0.253201 0.675143 F\n0.820294 0.003189 0.175142 F\n0.070294 0.753194 0.675153 F\n0.320294 0.503202 0.175153 F\n0.181840 0.999986 0.821125 F\n0.431855 0.749985 0.321115 F\n0.681854 0.499993 0.821115 F\n0.931855 0.249998 0.321127 F\n",
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"volume": 428.88757466332754,
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"formula_full": "Li20 Mn4 O12 F8",
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"spacegroup": 12
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{
"id": "mp-753559",
"created_at": "2022-09-04T14:43:33.409616Z",
"structure_string": "Li4 Ni4 O4 F4\n1.0\n2.956170 0.000000 0.000000\n0.000000 2.956170 0.000000\n0.000000 0.000000 16.665155\nLi Ni O F\n4 4 4 4\ndirect\n0.000000 0.500000 0.315468 Li\n0.500000 0.000000 0.439886 Li\n0.000000 0.500000 0.560114 Li\n0.500000 0.000000 0.684532 Li\n0.000000 0.500000 0.810488 Ni\n0.500000 0.000000 0.935531 Ni\n0.000000 0.500000 0.064469 Ni\n0.500000 0.000000 0.189512 Ni\n0.500000 0.000000 0.808624 O\n0.000000 0.500000 0.936413 O\n0.500000 0.000000 0.063587 O\n0.000000 0.500000 0.191376 O\n0.500000 0.000000 0.319144 F\n0.000000 0.500000 0.439010 F\n0.500000 0.000000 0.560990 F\n0.000000 0.500000 0.680856 F\n",
"nsites": 16,
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"density": 4.589632390510849,
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"volume": 145.63580744908418,
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"formula_full": "Li4 Ni4 O4 F4",
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{
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"structure_string": "Li4 V4 P4 H4 O20\n1.0\n-0.722833 -1.959143 4.731207\n2.630513 5.162542 4.796853\n-7.555519 7.103163 0.064679\nLi V P H O\n4 4 4 4 20\ndirect\n0.134900 0.610626 0.214415 Li\n0.635617 0.110039 0.714166 Li\n0.864348 0.389882 0.785809 Li\n0.365124 0.889452 0.285611 Li\n0.499613 0.500212 0.499870 V\n0.750135 0.250013 0.250029 V\n0.249833 0.750001 0.749964 V\n0.000397 0.999778 0.000120 V\n0.379446 0.295967 0.935582 P\n0.878024 0.795716 0.435429 P\n0.622021 0.704321 0.064548 P\n0.120530 0.204000 0.564447 P\n0.162978 0.199359 0.141484 H\n0.664549 0.698621 0.641943 H\n0.835735 0.801160 0.858128 H\n0.336681 0.300872 0.358447 H\n0.453170 0.383879 0.337542 O\n0.953963 0.883270 0.838123 O\n0.546451 0.616444 0.661947 O\n0.046450 0.116361 0.162395 O\n0.434947 0.290691 0.087345 O\n0.933477 0.791097 0.586827 O\n0.566532 0.708996 0.913160 O\n0.065062 0.209240 0.412675 O\n0.804451 0.504608 0.157602 O\n0.303241 0.003375 0.657150 O\n0.196741 0.496546 0.842875 O\n0.695556 0.995435 0.342340 O\n0.207184 0.162181 0.910433 O\n0.706855 0.661188 0.410258 O\n0.793076 0.838972 0.089694 O\n0.292901 0.337643 0.589657 O\n0.655791 0.227743 0.889158 O\n0.155159 0.727527 0.389278 O\n0.344903 0.772518 0.110693 O\n0.844162 0.272265 0.610857 O\n",
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],
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"updated_at": "2021-11-28T01:36:17.345000Z",
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},
{
"id": "mp-753561",
"created_at": "2022-09-04T14:47:03.927316Z",
"structure_string": "Li12 V6 Si6 O24\n1.0\n-2.492288 -4.177129 0.041294\n7.723315 -4.315491 0.129016\n-2.510789 4.072206 11.808607\nLi V Si O\n12 6 6 24\ndirect\n0.193060 0.495467 0.587462 Li\n0.693050 0.995488 0.587412 Li\n0.689988 0.807627 0.937267 Li\n0.189901 0.307548 0.937219 Li\n0.999941 0.560762 0.233725 Li\n0.499973 0.060810 0.233709 Li\n0.250153 0.708450 0.061929 Li\n0.750082 0.208479 0.061968 Li\n0.271883 0.933583 0.752984 Li\n0.772066 0.433580 0.753035 Li\n0.104883 0.986355 0.425503 Li\n0.605057 0.486365 0.425523 Li\n0.920252 0.855329 0.196779 V\n0.179262 0.683616 0.473023 V\n0.252130 0.650031 0.805009 V\n0.420032 0.355433 0.196787 V\n0.678969 0.183955 0.473132 V\n0.751536 0.149916 0.804981 V\n0.230099 0.226682 0.671836 Si\n0.730200 0.726640 0.671852 Si\n0.051974 0.280699 0.331889 Si\n0.551907 0.780702 0.331886 Si\n0.687963 0.506558 0.999982 Si\n0.187994 0.006610 0.999973 Si\n0.471924 0.621695 0.955409 O\n0.971880 0.121684 0.955400 O\n0.516619 0.605884 0.560710 O\n0.016536 0.105964 0.560678 O\n0.965240 0.333318 0.218523 O\n0.465058 0.833286 0.218458 O\n0.397454 0.606332 0.324175 O\n0.897540 0.106309 0.324189 O\n0.636001 0.909009 0.697852 O\n0.136013 0.409044 0.697869 O\n0.054694 0.720622 0.645067 O\n0.554651 0.220626 0.645069 O\n0.330304 0.895588 0.896751 O\n0.829876 0.395384 0.896674 O\n0.935760 0.616784 0.103353 O\n0.435544 0.116897 0.103389 O\n0.474058 0.922672 0.440090 O\n0.974291 0.422620 0.440204 O\n0.895868 0.767750 0.348601 O\n0.395939 0.267824 0.348643 O\n0.014577 0.892592 0.051959 O\n0.514550 0.392684 0.052041 O\n0.226594 0.162442 0.779993 O\n0.726635 0.662273 0.779972 O\n",
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"elements": [
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],
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"formula_full": "Li12 V6 Si6 O24",
"formula_reduced": "Li2VSiO4",
"formula_anonymous": "ABC2D4",
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"updated_at": "2021-11-28T01:37:53.632000Z",
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},
{
"id": "mp-753562",
"created_at": "2022-09-04T14:45:55.544570Z",
"structure_string": "Li2 Co4 P4 O16\n1.0\n6.632122 0.000000 0.000000\n0.000000 5.116335 0.000000\n0.000000 0.360186 10.239980\nLi Co P O\n2 4 4 16\ndirect\n0.245419 0.260252 0.640195 Li\n0.754581 0.260252 0.140195 Li\n0.233541 0.748334 0.832253 Co\n0.744597 0.248655 0.672725 Co\n0.766459 0.748334 0.332253 Co\n0.255403 0.248655 0.172725 Co\n0.481156 0.242420 0.905025 P\n0.979582 0.758637 0.595058 P\n0.518844 0.242420 0.405025 P\n0.020418 0.758637 0.095058 P\n0.017392 0.810854 0.945699 O\n0.452934 0.946038 0.886733 O\n0.685088 0.328581 0.848623 O\n0.305102 0.385072 0.828842 O\n0.795307 0.883961 0.657228 O\n0.176365 0.874854 0.654251 O\n0.980126 0.458896 0.627275 O\n0.520206 0.307212 0.551866 O\n0.982608 0.810854 0.445699 O\n0.547066 0.946038 0.386733 O\n0.314912 0.328581 0.348623 O\n0.694898 0.385072 0.328842 O\n0.204693 0.883961 0.157228 O\n0.823635 0.874854 0.154251 O\n0.019874 0.458896 0.127275 O\n0.479794 0.307212 0.051866 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
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"Co",
"P",
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],
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"volume": 347.46461838463057,
"volume_molar": 8.04800323473819,
"formula_full": "Li2 Co4 P4 O16",
"formula_reduced": "LiCo2(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -191.04756942,
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}
]
}