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{
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{
"id": "mp-1185734",
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"structure_string": "Mg16 Ti1 Al12\n1.0\n-5.231804 5.231804 5.231804\n5.231804 -5.231804 5.231804\n5.231804 5.231804 -5.231804\nMg Ti Al\n16 1 12\ndirect\n0.343224 0.343224 0.343224 Mg\n0.656776 0.000000 0.000000 Mg\n0.714740 0.316887 0.316887 Mg\n0.285260 0.602147 0.602147 Mg\n0.000000 0.683113 0.397853 Mg\n0.602147 0.602147 0.285260 Mg\n0.397853 0.000000 0.683113 Mg\n0.000000 0.000000 0.656776 Mg\n0.683113 0.397853 0.000000 Mg\n0.316887 0.714740 0.316887 Mg\n0.316887 0.316887 0.714740 Mg\n0.683113 0.000000 0.397853 Mg\n0.000000 0.656776 0.000000 Mg\n0.602147 0.285260 0.602147 Mg\n0.397853 0.683113 0.000000 Mg\n0.000000 0.397853 0.683113 Mg\n0.000000 0.000000 0.000000 Ti\n0.179393 0.815785 0.815785 Al\n0.820607 0.636392 0.636392 Al\n0.000000 0.363608 0.184215 Al\n0.363608 0.184215 0.000000 Al\n0.636392 0.820607 0.636392 Al\n0.815785 0.179393 0.815785 Al\n0.184215 0.363608 0.000000 Al\n0.184215 0.000000 0.363608 Al\n0.815785 0.815785 0.179393 Al\n0.636392 0.636392 0.820607 Al\n0.363608 0.000000 0.184215 Al\n0.000000 0.184215 0.363608 Al\n",
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"formula_full": "Mg16 Ti1 Al12",
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{
"id": "mp-1025154",
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"structure_string": "U1 Tl2 O4\n1.0\n-2.191050 2.191050 7.088469\n2.191050 -2.191050 7.088469\n2.191050 2.191050 -7.088469\nU Tl O\n1 2 4\ndirect\n0.000000 0.000000 0.000000 U\n0.346436 0.346436 0.000000 Tl\n0.653564 0.653564 0.000000 Tl\n0.137284 0.137284 0.000000 O\n0.862716 0.862716 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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],
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"volume": 136.11845541947233,
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"formula_full": "U1 Tl2 O4",
"formula_reduced": "UTl2O4",
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"updated_at": "2021-11-28T01:38:10.866000Z",
"spacegroup": 139
},
{
"id": "mp-772864",
"created_at": "2022-09-04T14:47:28.911855Z",
"structure_string": "Rb8 Ge8 O20\n1.0\n4.409845 5.491432 0.000000\n-4.409845 5.491432 0.000000\n0.000000 0.080589 15.259989\nRb Ge O\n8 8 20\ndirect\n0.930675 0.720884 0.082566 Rb\n0.720884 0.930675 0.582566 Rb\n0.704343 0.443167 0.396381 Rb\n0.443167 0.704343 0.896381 Rb\n0.556833 0.295657 0.103619 Rb\n0.295657 0.556833 0.603619 Rb\n0.279116 0.069325 0.417434 Rb\n0.069325 0.279116 0.917434 Rb\n0.789288 0.947350 0.305072 Ge\n0.947350 0.789288 0.805072 Ge\n0.437993 0.794982 0.178875 Ge\n0.794982 0.437993 0.678875 Ge\n0.205018 0.562007 0.321125 Ge\n0.562007 0.205018 0.821125 Ge\n0.052650 0.210712 0.194928 Ge\n0.210712 0.052650 0.694928 Ge\n0.008703 0.766252 0.309677 O\n0.766252 0.008703 0.809677 O\n0.649167 0.868150 0.220318 O\n0.868150 0.649167 0.720318 O\n0.989711 0.315586 0.095397 O\n0.315586 0.989711 0.595397 O\n0.491521 0.712704 0.074802 O\n0.712704 0.491521 0.574802 O\n0.398500 0.601500 0.250000 O\n0.844118 0.155882 0.250000 O\n0.155882 0.844118 0.750000 O\n0.601500 0.398500 0.750000 O\n0.287296 0.508479 0.425198 O\n0.508479 0.287296 0.925198 O\n0.684414 0.010289 0.404603 O\n0.010289 0.684414 0.904603 O\n0.131850 0.350833 0.279682 O\n0.350833 0.131850 0.779682 O\n0.233748 0.991297 0.190323 O\n0.991297 0.233748 0.690323 O\n",
"nsites": 36,
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"elements": [
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"Ge",
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],
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"formula_full": "Rb8 Ge8 O20",
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"spacegroup": 15
},
{
"id": "mp-1211024",
"created_at": "2022-09-04T14:47:25.488543Z",
"structure_string": "Li2 Be1 As2\n1.0\n3.035585 0.000000 0.000000\n0.000000 3.035585 0.000000\n0.000000 0.000000 11.667833\nLi Be As\n2 1 2\ndirect\n0.500000 0.500000 0.617201 Li\n0.500000 0.500000 0.382799 Li\n0.500000 0.500000 0.000000 Be\n0.500000 0.500000 0.176556 As\n0.500000 0.500000 0.823444 As\n",
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"density": 2.667843993067866,
"density_atomic": 0.046504502590896245,
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"formula_full": "Li2 Be1 As2",
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"formula_anonymous": "AB2C2",
"energy": -15.837447,
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"updated_at": "2021-11-28T01:38:09.528000Z",
"spacegroup": 123
},
{
"id": "mp-864943",
"created_at": "2022-09-04T14:47:25.493568Z",
"structure_string": "Mn1 Be2 Ir1\n1.0\n0.000000 2.775818 2.775818\n2.775818 0.000000 2.775818\n2.775818 2.775818 0.000000\nMn Be Ir\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Mn\n0.750000 0.750000 0.750000 Be\n0.250000 0.250000 0.250000 Be\n0.500000 0.500000 0.500000 Ir\n",
"nsites": 4,
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],
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"density": 10.294042032337542,
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"volume": 42.77627455950929,
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"formula_full": "Mn1 Be2 Ir1",
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"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "mp-1041114",
"created_at": "2022-09-04T14:47:25.494451Z",
"structure_string": "Mg2 Sb8 O18\n1.0\n9.302024 0.000000 0.000000\n0.000000 9.302024 0.000000\n0.000000 0.000000 5.097955\nMg Sb O\n2 8 18\ndirect\n0.500000 0.000000 0.092082 Mg\n0.000000 0.500000 0.907918 Mg\n0.580700 0.274028 0.641625 Sb\n0.725972 0.580700 0.358375 Sb\n0.225972 0.080700 0.641625 Sb\n0.080700 0.774028 0.358375 Sb\n0.419300 0.725972 0.641625 Sb\n0.774028 0.919300 0.641625 Sb\n0.919300 0.225972 0.358375 Sb\n0.274028 0.419300 0.358375 Sb\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.213358 0.442499 0.005084 O\n0.942499 0.286642 0.005084 O\n0.057501 0.713358 0.005084 O\n0.786642 0.557501 0.005084 O\n0.286642 0.057501 0.994916 O\n0.557501 0.213358 0.994916 O\n0.442499 0.786642 0.994916 O\n0.713358 0.942499 0.994916 O\n0.608077 0.806592 0.478815 O\n0.306592 0.891923 0.478815 O\n0.693408 0.108077 0.478815 O\n0.391923 0.193408 0.478815 O\n0.108077 0.306592 0.521185 O\n0.193408 0.608077 0.521185 O\n0.806592 0.391923 0.521185 O\n0.891923 0.693408 0.521185 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 4.933948316007595,
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"volume": 441.114068487272,
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"formula_full": "Mg2 Sb8 O18",
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"energy": -169.82511706000005,
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"spacegroup": 85
},
{
"id": "mp-1245260",
"created_at": "2022-09-04T14:47:25.572152Z",
"structure_string": "Cr16 Fe16 O48\n1.0\n9.634074 0.214108 -0.607610\n0.179729 10.193366 0.121319\n-0.563253 0.101878 10.485017\nCr Fe O\n16 16 48\ndirect\n0.839891 0.876429 0.492203 Cr\n0.667799 0.330623 0.939323 Cr\n0.765513 0.219290 0.182236 Cr\n0.586369 0.461922 0.278618 Cr\n0.910381 0.130059 0.704237 Cr\n0.216635 0.568821 0.182087 Cr\n0.987787 0.806713 0.743820 Cr\n0.141151 0.324058 0.613625 Cr\n0.047713 0.083241 0.374634 Cr\n0.797171 0.650965 0.276387 Cr\n0.375101 0.475995 0.728884 Cr\n0.788227 0.372346 0.508002 Cr\n0.751797 0.561387 0.765461 Cr\n0.198298 0.157103 0.122843 Cr\n0.561299 0.940936 0.409695 Cr\n0.305985 0.013189 0.542263 Cr\n0.591946 0.605559 0.971162 Fe\n0.467770 0.761079 0.153485 Fe\n0.149355 0.879050 0.011205 Fe\n0.875705 0.943010 0.166298 Fe\n0.462844 0.291414 0.519998 Fe\n0.719227 0.933650 0.878592 Fe\n0.389707 0.348273 0.047438 Fe\n0.373779 0.823937 0.829238 Fe\n0.485695 0.668357 0.569441 Fe\n0.900510 0.684727 0.985178 Fe\n0.962678 0.403388 0.057665 Fe\n0.484624 0.055221 0.064516 Fe\n0.025584 0.398383 0.318194 Fe\n0.267162 0.874382 0.301906 Fe\n0.148292 0.571552 0.847529 Fe\n0.331859 0.144704 0.821085 Fe\n0.242238 0.752077 0.156657 O\n0.978609 0.397545 0.492490 O\n0.058694 0.222393 0.743852 O\n0.701535 0.949945 0.558483 O\n0.710874 0.803282 0.371123 O\n0.795448 0.490634 0.944918 O\n0.695907 0.060582 0.145155 O\n0.425645 0.703174 0.975165 O\n0.624193 0.623292 0.164851 O\n0.446595 0.092872 0.475134 O\n0.082379 0.568505 0.029309 O\n0.887843 0.753574 0.151827 O\n0.343932 0.287066 0.681239 O\n0.395279 0.678896 0.719253 O\n0.966736 0.974551 0.650196 O\n0.832966 0.191480 0.558823 O\n0.569141 0.475331 0.826952 O\n0.500705 0.218145 0.938254 O\n0.386425 0.186739 0.162345 O\n0.719257 0.533621 0.399788 O\n0.946834 0.752331 0.560929 O\n0.788429 0.107212 0.807461 O\n0.148736 0.552348 0.325694 O\n0.673771 0.674178 0.643811 O\n0.840598 0.244321 0.031363 O\n0.262242 0.040642 0.983948 O\n0.168600 0.169648 0.503695 O\n0.172060 0.769951 0.839709 O\n0.425121 0.836462 0.481616 O\n0.620929 0.315763 0.409503 O\n0.883564 0.491708 0.213272 O\n0.304370 0.456787 0.903412 O\n0.776878 0.413201 0.671581 O\n0.439629 0.489180 0.551283 O\n0.909546 0.229988 0.306592 O\n0.127755 0.325416 0.179815 O\n0.630185 0.348934 0.127899 O\n0.317017 0.979662 0.712420 O\n0.168626 0.498087 0.681495 O\n0.896300 0.968653 0.361519 O\n0.088236 0.022027 0.193394 O\n0.937685 0.867568 0.916280 O\n0.454378 0.930844 0.232973 O\n0.944147 0.628221 0.800615 O\n0.709511 0.724676 0.893257 O\n0.169664 0.935532 0.442259 O\n0.522127 0.943985 0.920884 O\n0.388219 0.483779 0.191302 O\n",
"nsites": 80,
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"volume": 1025.62999152205,
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"formula_full": "Cr16 Fe16 O48",
"formula_reduced": "CrFeO3",
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"energy": -657.8170213000001,
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"spacegroup": 1
},
{
"id": "mp-1206744",
"created_at": "2022-09-04T14:47:28.319583Z",
"structure_string": "Tm1 Bi1 Pd1\n1.0\n0.000000 3.342131 3.342131\n3.342131 0.000000 3.342131\n3.342131 3.342131 0.000000\nTm Bi Pd\n1 1 1\ndirect\n0.500000 0.500000 0.500000 Tm\n0.000000 0.000000 0.000000 Bi\n0.250000 0.250000 0.250000 Pd\n",
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{
"id": "mp-1182324",
"created_at": "2022-09-04T14:47:25.610109Z",
"structure_string": "Nb6 Co7\n1.0\n6.568445 1.403967 8.977361\n3.936983 5.442036 8.977361\n2.154436 1.403967 10.913107\nNb Co\n6 7\ndirect\n0.207901 0.207901 0.207901 Nb\n0.121382 0.121382 0.121382 Nb\n0.582535 0.582535 0.582535 Nb\n0.792099 0.792099 0.792099 Nb\n0.417465 0.417465 0.417465 Nb\n0.878618 0.878618 0.878618 Nb\n0.118470 0.600468 0.118470 Co\n0.118470 0.118470 0.600468 Co\n0.881530 0.881530 0.399532 Co\n0.399532 0.881530 0.881530 Co\n0.000000 0.000000 0.000000 Co\n0.600468 0.118470 0.118470 Co\n0.881530 0.399532 0.881530 Co\n",
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{
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"structure_string": "Li2 V4 O2 F10\n1.0\n5.298604 0.006945 -0.035338\n0.036289 3.593279 4.237088\n-0.036862 -6.164999 4.270133\nLi V O F\n2 4 2 10\ndirect\n0.474978 0.223138 0.135859 Li\n0.975002 0.723112 0.635835 Li\n0.503637 0.816061 0.828138 V\n0.505396 0.812753 0.357660 V\n0.003650 0.316104 0.328181 V\n0.005408 0.312800 0.857648 V\n0.115454 0.312500 0.093693 O\n0.615468 0.812504 0.593702 O\n0.907879 0.338411 0.592563 F\n0.407944 0.838515 0.092548 F\n0.167098 0.993586 0.769661 F\n0.667048 0.493655 0.269616 F\n0.305558 0.515577 0.790880 F\n0.805690 0.015599 0.290835 F\n0.324084 0.129128 0.384185 F\n0.824005 0.629097 0.884247 F\n0.671464 0.136949 0.912397 F\n0.171457 0.636951 0.412504 F\n",
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"nelements": 4,
"elements": [
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"O",
"F"
],
"chemical_system": "F-Li-O-V",
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"volume_molar": 7.350689176701561,
"formula_full": "Li2 V4 O2 F10",
"formula_reduced": "LiV2OF5",
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"updated_at": "2021-11-28T01:38:10.873000Z",
"spacegroup": 1
},
{
"id": "mp-1223539",
"created_at": "2022-09-04T14:47:28.738037Z",
"structure_string": "K1 Mg3 Al1 Si3 O12\n1.0\n5.379225 0.000000 0.000000\n2.654025 4.712653 0.000000\n1.685220 0.142939 10.124105\nK Mg Al Si O\n1 3 1 3 12\ndirect\n0.492841 0.999432 0.020774 K\n0.323088 0.351729 0.496237 Mg\n0.679310 0.652429 0.493969 Mg\n0.010139 0.996863 0.496503 Mg\n0.755015 0.327769 0.225352 Al\n0.092957 0.665214 0.220027 Si\n0.241791 0.667357 0.775460 Si\n0.909747 0.333459 0.775346 Si\n0.431547 0.504726 0.159309 O\n0.944641 0.507024 0.162642 O\n0.558699 0.500387 0.832722 O\n0.058788 0.497354 0.836029 O\n0.377618 0.000405 0.411511 O\n0.620427 0.005978 0.583805 O\n0.950680 0.988520 0.161115 O\n0.058680 0.998751 0.832907 O\n0.704782 0.328810 0.400479 O\n0.046766 0.664175 0.384110 O\n0.285275 0.669281 0.615938 O\n0.957208 0.340336 0.615767 O\n",
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"elements": [
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],
"chemical_system": "Al-K-Mg-O-Si",
"density": 2.686648152620341,
"density_atomic": 0.07792704026028559,
"volume": 256.6503223168443,
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"formula_full": "K1 Mg3 Al1 Si3 O12",
"formula_reduced": "KMg3Al(SiO4)3",
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"updated_at": "2021-11-28T01:38:14.983000Z",
"spacegroup": 1
},
{
"id": "mp-1223002",
"created_at": "2022-09-04T14:47:28.821527Z",
"structure_string": "La4 Dy1 C10\n1.0\n0.000000 3.255460 13.671495\n2.774680 0.000000 13.671495\n2.774680 3.255460 0.000000\nLa Dy C\n4 1 10\ndirect\n0.400574 0.400574 0.599426 La\n0.800246 0.800246 0.199754 La\n0.199754 0.199754 0.800246 La\n0.599426 0.599426 0.400574 La\n0.000000 0.000000 0.000000 Dy\n0.196684 0.997544 0.002456 C\n0.799588 0.600337 0.399663 C\n0.399663 0.200412 0.799588 C\n0.600076 0.399924 0.600076 C\n0.002456 0.803316 0.196684 C\n0.600337 0.799588 0.200412 C\n0.200412 0.399663 0.600337 C\n0.803316 0.002456 0.997544 C\n0.997544 0.196684 0.803316 C\n0.399924 0.600076 0.399924 C\n",
"nsites": 15,
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"elements": [
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],
"chemical_system": "C-Dy-La",
"density": 5.635603709423437,
"density_atomic": 0.06073233628765175,
"volume": 246.98539389221287,
"volume_molar": 9.915872051219669,
"formula_full": "La4 Dy1 C10",
"formula_reduced": "La4DyC10",
"formula_anonymous": "AB4C10",
"energy": -118.73320012,
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"updated_at": "2021-11-28T01:38:11.589000Z",
"spacegroup": 69
}
]
}