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{
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{
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{
"id": "mp-985551",
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{
"id": "mp-1008873",
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"structure_string": "Mn1 Co1 Se1\n1.0\n0.000000 2.813644 2.813644\n2.813644 0.000000 2.813644\n2.813644 2.813644 0.000000\nMn Co Se\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Mn\n0.250000 0.250000 0.250000 Co\n0.500000 0.500000 0.500000 Se\n",
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"formula_full": "Mn1 Co1 Se1",
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{
"id": "mp-1223428",
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"structure_string": "La1 Ce1 Ni10\n1.0\n3.969559 0.000000 0.000000\n0.000000 4.916027 0.000000\n0.000000 0.000000 8.512952\nLa Ce Ni\n1 1 10\ndirect\n0.000000 0.000000 0.500000 La\n0.000000 0.500000 0.000000 Ce\n0.000000 0.500000 0.325730 Ni\n0.000000 0.000000 0.839172 Ni\n0.000000 0.000000 0.160828 Ni\n0.000000 0.500000 0.674270 Ni\n0.500000 0.500000 0.500000 Ni\n0.500000 0.000000 0.000000 Ni\n0.500000 0.747209 0.245008 Ni\n0.500000 0.252791 0.754992 Ni\n0.500000 0.252791 0.245008 Ni\n0.500000 0.747209 0.754992 Ni\n",
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{
"id": "mp-600200",
"created_at": "2022-09-04T14:43:10.729345Z",
"structure_string": "V12 H24 C4 N4 O28\n1.0\n6.734876 0.000000 0.000000\n0.000000 10.452510 0.000000\n0.000000 9.678275 12.058580\nV H C N O\n12 24 4 4 28\ndirect\n0.742480 0.587693 0.899513 V\n0.745175 0.339030 0.686625 V\n0.754825 0.339030 0.186625 V\n0.245175 0.660970 0.813375 V\n0.967101 0.585302 0.696129 V\n0.254825 0.660970 0.313375 V\n0.467101 0.414698 0.803871 V\n0.242480 0.412307 0.600487 V\n0.032899 0.414698 0.303871 V\n0.532899 0.585302 0.196129 V\n0.757520 0.587693 0.399513 V\n0.257520 0.412307 0.100487 V\n0.522089 0.114899 0.079323 H\n0.919003 0.918207 0.670930 H\n0.281602 0.940332 0.500642 H\n0.072279 0.032901 0.877026 H\n0.080997 0.081793 0.329070 H\n0.927721 0.967099 0.122974 H\n0.419003 0.081793 0.829070 H\n0.977911 0.114899 0.579323 H\n0.163128 0.949573 0.309888 H\n0.836872 0.050427 0.690112 H\n0.580997 0.918207 0.170930 H\n0.781602 0.059668 0.999358 H\n0.617511 0.182786 0.533274 H\n0.427721 0.032901 0.377026 H\n0.718398 0.059668 0.499358 H\n0.572279 0.967099 0.622974 H\n0.882489 0.182786 0.033274 H\n0.663128 0.050427 0.190112 H\n0.022089 0.885101 0.420677 H\n0.336872 0.949573 0.809888 H\n0.117511 0.817214 0.966726 H\n0.382489 0.817214 0.466726 H\n0.218398 0.940332 0.000642 H\n0.477911 0.885101 0.920677 H\n0.819775 0.063216 0.066680 C\n0.180225 0.936784 0.933320 C\n0.319775 0.936784 0.433320 C\n0.680225 0.063216 0.566680 C\n0.364508 0.964929 0.869253 N\n0.635492 0.035071 0.130747 N\n0.864508 0.035071 0.630747 N\n0.135492 0.964929 0.369253 N\n0.755801 0.432820 0.263759 O\n0.482036 0.440706 0.151864 O\n0.548677 0.623111 0.310334 O\n0.771353 0.137288 0.769819 O\n0.728647 0.137288 0.269819 O\n0.219572 0.586077 0.963519 O\n0.744199 0.432820 0.763759 O\n0.982036 0.559294 0.348136 O\n0.915565 0.769892 0.580059 O\n0.228647 0.862712 0.230181 O\n0.211982 0.249730 0.608443 O\n0.451323 0.376889 0.689666 O\n0.517964 0.559294 0.848136 O\n0.288018 0.249730 0.108443 O\n0.711982 0.750270 0.891557 O\n0.280428 0.586077 0.463519 O\n0.244199 0.567180 0.736241 O\n0.255801 0.567180 0.236241 O\n0.788018 0.750270 0.391557 O\n0.017964 0.440706 0.651864 O\n0.951323 0.623111 0.810334 O\n0.084435 0.230108 0.419941 O\n0.415565 0.230108 0.919941 O\n0.780428 0.413923 0.036481 O\n0.584435 0.769892 0.080059 O\n0.271353 0.862712 0.730181 O\n0.719572 0.413923 0.536481 O\n0.048677 0.376889 0.189666 O\n",
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"formula_full": "V12 H24 C4 N4 O28",
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{
"id": "mp-771896",
"created_at": "2022-09-04T14:43:10.745423Z",
"structure_string": "Li5 Mn8 Fe11 O32\n1.0\n3.026313 5.157336 0.000000\n-3.026313 5.157336 0.000000\n0.000000 4.050293 19.648347\nLi Mn Fe O\n5 8 11 32\ndirect\n0.338300 0.338300 0.965403 Li\n0.412566 0.412566 0.781699 Li\n0.163659 0.163659 0.526693 Li\n0.842593 0.842593 0.473093 Li\n0.592039 0.592039 0.226104 Li\n0.875787 0.875787 0.873699 Mn\n0.997907 0.997907 0.997002 Mn\n0.621677 0.621677 0.622475 Mn\n0.750367 0.750367 0.749952 Mn\n0.377501 0.377501 0.378107 Mn\n0.503617 0.503617 0.499842 Mn\n0.249343 0.249343 0.251112 Mn\n0.127521 0.127521 0.125629 Mn\n0.875182 0.373619 0.873431 Fe\n0.373619 0.875182 0.873431 Fe\n0.090488 0.090488 0.714632 Fe\n0.874151 0.377722 0.378470 Fe\n0.377722 0.874151 0.378470 Fe\n0.620511 0.125026 0.621734 Fe\n0.125026 0.620511 0.621734 Fe\n0.907451 0.907451 0.280457 Fe\n0.129894 0.615703 0.127702 Fe\n0.615703 0.129894 0.127702 Fe\n0.659212 0.659212 0.030617 Fe\n0.160717 0.716497 0.929848 O\n0.716497 0.160717 0.929848 O\n0.916299 0.916299 0.683396 O\n0.056495 0.056495 0.819367 O\n0.164382 0.164382 0.935443 O\n0.441127 0.441127 0.676514 O\n0.692118 0.692118 0.931950 O\n0.584116 0.584116 0.814125 O\n0.774389 0.343723 0.563570 O\n0.031624 0.587949 0.818825 O\n0.343723 0.774389 0.563570 O\n0.587949 0.031624 0.818825 O\n0.906744 0.464724 0.680499 O\n0.464724 0.906744 0.680499 O\n0.674776 0.674776 0.437120 O\n0.803150 0.803150 0.572150 O\n0.197090 0.197090 0.427289 O\n0.332008 0.332008 0.561927 O\n0.526173 0.083889 0.310776 O\n0.083889 0.526173 0.310776 O\n0.420193 0.974536 0.190812 O\n0.672847 0.226747 0.442567 O\n0.226747 0.672847 0.442567 O\n0.974536 0.420193 0.190812 O\n0.420490 0.420490 0.187701 O\n0.305710 0.305710 0.072967 O\n0.556052 0.556052 0.325750 O\n0.944832 0.944832 0.175070 O\n0.824516 0.824516 0.063682 O\n0.078938 0.078938 0.315632 O\n0.301324 0.813960 0.063467 O\n0.813960 0.301324 0.063467 O\n",
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{
"id": "mp-1403957",
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"structure_string": "Mg4 Cu4 O8\n1.0\n2.891914 0.000000 0.000000\n-1.433421 8.167158 0.000000\n-1.405157 -0.256366 8.195303\nMg Cu O\n4 4 8\ndirect\n0.916711 0.573307 0.272152 Mg\n0.083289 0.426693 0.727848 Mg\n0.291785 0.208528 0.378346 Mg\n0.708215 0.791472 0.621654 Mg\n0.318045 0.690352 0.942327 Cu\n0.098530 0.888945 0.308644 Cu\n0.901470 0.111055 0.691356 Cu\n0.681955 0.309648 0.057673 Cu\n0.089303 0.266789 0.910990 O\n0.313599 0.943788 0.683549 O\n0.686401 0.056212 0.316451 O\n0.910697 0.733211 0.089010 O\n0.696358 0.607904 0.774782 O\n0.544545 0.711840 0.393302 O\n0.303642 0.392096 0.225218 O\n0.455455 0.288160 0.606698 O\n",
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{
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"structure_string": "Mg14 Ti1 Fe1\n1.0\n6.299151 -0.000000 -0.000000\n-3.149576 5.455224 0.000000\n0.000000 0.000000 9.967455\nMg Ti Fe\n14 1 1\ndirect\n0.165354 0.832676 0.125000 Mg\n0.171645 0.835822 0.625000 Mg\n0.667324 0.334646 0.125000 Mg\n0.664178 0.328355 0.625000 Mg\n0.667324 0.832676 0.125000 Mg\n0.664178 0.835822 0.625000 Mg\n0.326232 0.173768 0.369768 Mg\n0.326232 0.173768 0.880232 Mg\n0.326232 0.652465 0.369768 Mg\n0.326232 0.652465 0.880232 Mg\n0.847535 0.173768 0.369768 Mg\n0.847535 0.173768 0.880232 Mg\n0.833333 0.666667 0.378575 Mg\n0.833333 0.666667 0.871425 Mg\n0.166667 0.333333 0.625000 Ti\n0.166667 0.333333 0.125000 Fe\n",
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{
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"created_at": "2022-09-04T14:43:10.760686Z",
"structure_string": "Li2 Ni3 Te1 O8\n1.0\n6.019377 0.064177 0.045395\n3.065268 5.180896 0.045401\n3.065247 1.769745 4.868998\nLi Ni Te O\n2 3 1 8\ndirect\n0.134541 0.134542 0.134536 Li\n0.865471 0.865470 0.865474 Li\n0.999999 0.499996 0.499998 Ni\n0.499997 0.000002 0.499996 Ni\n0.500000 0.499994 0.000005 Ni\n0.499999 0.499999 0.499999 Te\n0.270362 0.270370 0.270350 O\n0.267520 0.267521 0.723832 O\n0.267520 0.723848 0.267524 O\n0.723845 0.267521 0.267524 O\n0.276154 0.732477 0.732473 O\n0.732477 0.276151 0.732473 O\n0.732477 0.732477 0.276166 O\n0.729638 0.729630 0.729649 O\n",
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},
{
"id": "mp-1247597",
"created_at": "2022-09-04T14:43:10.765401Z",
"structure_string": "Sr4 Ca28 Mn28 Al4 O94\n1.0\n10.835134 -0.000179 -0.046223\n-0.000252 15.121174 -0.001011\n-0.045587 -0.000710 10.717304\nSr Ca Mn Al O\n4 28 28 4 94\ndirect\n0.014156 0.124631 0.500259 Sr\n0.485739 0.375889 0.002667 Sr\n0.239260 0.376757 0.249632 Sr\n0.261302 0.124828 0.251673 Sr\n0.019539 0.119890 0.991553 Ca\n0.023847 0.625483 0.494725 Ca\n0.023131 0.625427 0.996775 Ca\n0.524545 0.128611 0.497012 Ca\n0.525495 0.125420 0.995416 Ca\n0.522949 0.624761 0.495116 Ca\n0.521394 0.625117 0.997557 Ca\n0.477752 0.375051 0.504586 Ca\n0.476246 0.874008 0.002115 Ca\n0.479890 0.870174 0.506494 Ca\n0.974714 0.379305 0.001545 Ca\n0.978283 0.375466 0.503400 Ca\n0.977465 0.874578 0.005965 Ca\n0.974791 0.874837 0.503251 Ca\n0.227170 0.375726 0.745761 Ca\n0.227962 0.874952 0.246282 Ca\n0.228738 0.875008 0.748476 Ca\n0.729295 0.373235 0.245817 Ca\n0.728191 0.374623 0.745576 Ca\n0.731171 0.873428 0.245879 Ca\n0.727134 0.875586 0.744350 Ca\n0.271522 0.125060 0.751098 Ca\n0.273265 0.625767 0.253835 Ca\n0.272862 0.625618 0.754606 Ca\n0.767343 0.121684 0.254530 Ca\n0.772492 0.125060 0.755186 Ca\n0.772242 0.625055 0.254404 Ca\n0.772224 0.625166 0.754915 Ca\n0.001223 0.000839 0.249305 Mn\n0.997393 0.997354 0.753220 Mn\n0.999547 0.499445 0.249744 Mn\n0.999823 0.500626 0.749091 Mn\n0.498341 0.999561 0.747939 Mn\n0.502530 0.502434 0.250691 Mn\n0.500187 0.500616 0.747834 Mn\n0.250887 0.001334 0.001185 Mn\n0.248566 0.499478 0.998480 Mn\n0.249931 0.501408 0.502258 Mn\n0.751071 0.998439 0.996373 Mn\n0.745302 0.999125 0.498136 Mn\n0.751298 0.501768 0.000536 Mn\n0.750424 0.500182 0.500521 Mn\n0.249908 0.248436 0.500692 Mn\n0.249676 0.750101 0.000213 Mn\n0.250906 0.752273 0.499364 Mn\n0.754544 0.249033 0.001928 Mn\n0.747399 0.250571 0.502866 Mn\n0.749905 0.750337 0.999564 Mn\n0.750309 0.749517 0.500421 Mn\n0.001806 0.250146 0.754355 Mn\n0.000127 0.749927 0.249691 Mn\n-0.000008 0.750017 0.749959 Mn\n0.499667 0.246978 0.249479 Mn\n0.502828 0.248330 0.746762 Mn\n0.499920 0.753310 0.251280 Mn\n0.500161 0.749675 0.750589 Mn\n0.515393 0.997443 0.228791 Al\n0.230164 0.994075 0.515635 Al\n0.270262 0.245692 0.982206 Al\n0.982449 0.250323 0.269352 Al\n0.106728 0.268339 0.608506 O\n0.104106 0.770204 0.103085 O\n0.104460 0.771629 0.602875 O\n0.611923 0.264587 0.109738 O\n0.602727 0.268501 0.601057 O\n0.604572 0.772038 0.103982 O\n0.605328 0.769079 0.604760 O\n0.395847 0.233096 0.395963 O\n0.400842 0.228680 0.886452 O\n0.396439 0.730986 0.397408 O\n0.396024 0.730007 0.897015 O\n0.883121 0.233843 0.397038 O\n0.897500 0.231083 0.899167 O\n0.895584 0.729834 0.396771 O\n0.895817 0.728947 0.896673 O\n0.135681 0.237788 0.355943 O\n0.141294 0.232010 0.864431 O\n0.146536 0.730375 0.352918 O\n0.146383 0.729831 0.852789 O\n0.644345 0.229109 0.354689 O\n0.648028 0.230433 0.853391 O\n0.645974 0.730667 0.354010 O\n0.645440 0.729061 0.853780 O\n0.356167 0.262417 0.135671 O\n0.352957 0.267834 0.647422 O\n0.353858 0.770799 0.147230 O\n0.354720 0.771228 0.647137 O\n0.869872 0.270637 0.138631 O\n0.854974 0.270194 0.647758 O\n0.854111 0.770530 0.146309 O\n0.854568 0.771146 0.646797 O\n0.358085 0.487367 0.142172 O\n0.353374 0.481396 0.647859 O\n0.359877 0.981948 0.149057 O\n0.358446 0.980341 0.635410 O\n0.853859 0.479838 0.146365 O\n0.853935 0.479330 0.646885 O\n0.855383 0.980004 0.144995 O\n0.852710 0.980219 0.645929 O\n0.144164 0.011839 0.362152 O\n0.146444 0.018707 0.853608 O\n0.144270 0.521506 0.355454 O\n0.145629 0.520677 0.851873 O\n0.630406 0.020044 0.360019 O\n0.645671 0.020807 0.850743 O\n0.646049 0.521498 0.354789 O\n0.644676 0.520495 0.854507 O\n0.395564 0.020868 0.894976 O\n0.394691 0.519511 0.396063 O\n0.393404 0.519542 0.893741 O\n0.886920 0.017791 0.388832 O\n0.895089 0.017868 0.896688 O\n0.896220 0.518911 0.397155 O\n0.896418 0.519571 0.897559 O\n0.101685 0.482605 0.101789 O\n0.103378 0.480247 0.603938 O\n0.106046 0.981603 0.104873 O\n0.099957 0.978384 0.612822 O\n0.610315 0.484647 0.109200 O\n0.604158 0.481238 0.602191 O\n0.610727 0.978974 0.096995 O\n0.602304 0.978881 0.601711 O\n0.007502 0.372712 0.277056 O\n0.009567 0.375758 0.789195 O\n0.009065 0.874662 0.287999 O\n0.009655 0.873676 0.792596 O\n0.507505 0.374954 0.285177 O\n0.510749 0.374903 0.779095 O\n0.506809 0.880221 0.288332 O\n0.509976 0.874864 0.788805 O\n0.492317 0.119752 0.222627 O\n0.491235 0.124057 0.708100 O\n0.491333 0.627628 0.212903 O\n0.489672 0.625330 0.709847 O\n0.996712 0.130437 0.214543 O\n0.990186 0.124601 0.722634 O\n0.989014 0.624935 0.211240 O\n0.988931 0.625160 0.709661 O\n0.237012 0.128790 0.027758 O\n0.257358 0.118562 0.524501 O\n0.239443 0.625475 0.038173 O\n0.240863 0.626459 0.539762 O\n0.742521 0.124187 0.038690 O\n0.740867 0.124711 0.540380 O\n0.740695 0.626169 0.039350 O\n0.740810 0.625241 0.539855 O\n0.260113 0.375394 0.472478 O\n0.242225 0.369779 0.973616 O\n0.263288 0.878761 0.462662 O\n0.259992 0.875790 0.962266 O\n0.758222 0.375943 0.461772 O\n0.756217 0.375673 0.962114 O\n0.758221 0.874537 0.460402 O\n0.762073 0.874198 0.957778 O\n",
"nsites": 158,
"nelements": 5,
"elements": [
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"Ca",
"Mn",
"Al",
"O"
],
"chemical_system": "Al-Ca-Mn-O-Sr",
"density": 4.371763350075884,
"density_atomic": 0.08998282473720866,
"volume": 1755.890643146988,
"volume_molar": 6.692544691264614,
"formula_full": "Sr4 Ca28 Mn28 Al4 O94",
"formula_reduced": "Sr2Ca14Mn14Al2O47",
"formula_anonymous": "A2B2C14D14E47",
"energy": -1205.54534539,
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"updated_at": "2021-11-28T01:36:08.430000Z",
"spacegroup": 1
},
{
"id": "mp-1789447",
"created_at": "2022-09-04T14:43:10.769064Z",
"structure_string": "Ca2 Ni4 O8\n1.0\n5.222430 -0.152383 -3.109391\n-3.602090 5.107936 -0.014822\n0.000565 0.022466 6.251875\nCa Ni O\n2 4 8\ndirect\n0.249667 0.127165 0.877454 Ca\n0.750255 0.872882 0.122475 Ca\n0.499991 0.000007 0.499999 Ni\n0.500059 0.500058 0.500043 Ni\n0.000014 0.499941 0.000009 Ni\n0.999992 0.499968 0.499968 Ni\n0.049316 0.737972 0.237822 O\n0.454735 0.760893 0.688783 O\n0.452108 0.685814 0.258584 O\n0.955747 0.694027 0.689382 O\n0.547980 0.314145 0.741502 O\n0.545133 0.239062 0.311139 O\n0.044531 0.306087 0.310763 O\n0.950473 0.261979 0.762077 O\n",
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"elements": [
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"O"
],
"chemical_system": "Ca-Ni-O",
"density": 4.495554799564471,
"density_atomic": 0.0855721091464675,
"volume": 163.60470881975374,
"volume_molar": 7.037504182224075,
"formula_full": "Ca2 Ni4 O8",
"formula_reduced": "Ca(NiO2)2",
"formula_anonymous": "AB2C4",
"energy": -89.21781953,
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"updated_at": "2021-11-28T01:36:05.226000Z",
"spacegroup": 2
},
{
"id": "mp-990248",
"created_at": "2022-09-04T14:43:10.789575Z",
"structure_string": "Ti1 Ag1 F6\n1.0\n-5.262920 0.000000 0.000000\n2.620664 4.787547 0.000000\n-0.040191 -2.842972 -4.843993\nTi Ag F\n1 1 6\ndirect\n0.500000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ag\n0.423069 0.003899 0.290931 F\n0.576931 0.996101 0.709069 F\n0.256932 0.413443 0.727376 F\n0.743068 0.586557 0.272624 F\n0.849272 0.641508 0.741204 F\n0.150728 0.358492 0.258796 F\n",
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],
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"volume": 122.05155752113257,
"volume_molar": 9.187645742118713,
"formula_full": "Ti1 Ag1 F6",
"formula_reduced": "TiAgF6",
"formula_anonymous": "ABC6",
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"updated_at": "2021-11-28T01:36:15.119000Z",
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}
]
}