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{
"id": "mp-1198246",
"created_at": "2022-09-04T14:48:04.832103Z",
"structure_string": "K4 Mo12 H4 Cl28 O2\n1.0\n8.121656 10.454893 0.000000\n-8.121656 10.454893 0.000000\n0.000000 3.965529 8.796375\nK Mo H Cl O\n4 12 4 28 2\ndirect\n0.556772 0.444018 0.251805 K\n0.444018 0.556772 0.751805 K\n0.948939 0.048809 0.036643 K\n0.048809 0.948939 0.536643 K\n0.938438 0.696687 0.431042 Mo\n0.696687 0.938438 0.931042 Mo\n0.052462 0.322400 0.565125 Mo\n0.322400 0.052462 0.065125 Mo\n0.834811 0.483280 0.688002 Mo\n0.483280 0.834811 0.188002 Mo\n0.171220 0.531030 0.288151 Mo\n0.531030 0.171220 0.788151 Mo\n0.095745 0.525487 0.665722 Mo\n0.525487 0.095745 0.165722 Mo\n0.910414 0.492680 0.316098 Mo\n0.492680 0.910414 0.816098 Mo\n0.173156 0.755284 0.781367 H\n0.755284 0.173156 0.281367 H\n0.257944 0.832975 0.715753 H\n0.832975 0.257944 0.215753 H\n0.008354 0.684979 0.161610 Cl\n0.684979 0.008354 0.661610 Cl\n0.980875 0.366251 0.827006 Cl\n0.366251 0.980875 0.327006 Cl\n0.860259 0.654726 0.720464 Cl\n0.654726 0.860259 0.220464 Cl\n0.096477 0.362695 0.275312 Cl\n0.362695 0.096477 0.775312 Cl\n0.743199 0.585453 0.482484 Cl\n0.585453 0.743199 0.982484 Cl\n0.234893 0.348301 0.541604 Cl\n0.348301 0.234893 0.041604 Cl\n0.181008 0.661345 0.430265 Cl\n0.661345 0.181008 0.930265 Cl\n0.855599 0.312418 0.611326 Cl\n0.312418 0.855599 0.111326 Cl\n0.904187 0.895074 0.370519 Cl\n0.895074 0.904187 0.870519 Cl\n0.092762 0.126856 0.655983 Cl\n0.126856 0.092762 0.155983 Cl\n0.665981 0.463007 0.884207 Cl\n0.463007 0.665981 0.384207 Cl\n0.354648 0.533902 0.110748 Cl\n0.533902 0.354648 0.610748 Cl\n0.816661 0.446770 0.167952 Cl\n0.446770 0.816661 0.667952 Cl\n0.182026 0.554362 0.837255 Cl\n0.554362 0.182026 0.337255 Cl\n0.182113 0.830268 0.726557 O\n0.830268 0.182113 0.226557 O\n",
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"H",
"Cl",
"O"
],
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"volume": 1493.8187774730652,
"volume_molar": 17.991973895747833,
"formula_full": "K4 Mo12 H4 Cl28 O2",
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"updated_at": "2021-11-28T01:38:24.525000Z",
"spacegroup": 9
},
{
"id": "mp-1199077",
"created_at": "2022-09-04T14:48:04.786340Z",
"structure_string": "Ba4 B12 H8 O26\n1.0\n8.804804 0.000000 0.000000\n0.000000 6.970487 0.000000\n0.000000 1.663408 8.443876\nBa B H O\n4 12 8 26\ndirect\n0.567924 0.196161 0.716780 Ba\n0.067924 0.803839 0.283220 Ba\n0.427256 0.241083 0.235071 Ba\n0.927256 0.758917 0.764929 Ba\n0.274434 0.458910 0.546275 B\n0.774434 0.541090 0.453725 B\n0.498466 0.639330 0.408161 B\n0.998466 0.360670 0.591839 B\n0.701969 0.898163 0.365778 B\n0.201969 0.101837 0.634222 B\n0.711711 0.926517 0.059394 B\n0.211711 0.073483 0.940606 B\n0.931523 0.138036 0.950228 B\n0.431523 0.861964 0.049772 B\n0.104051 0.361409 0.036945 B\n0.604051 0.638591 0.963055 B\n0.298470 0.445346 0.788247 H\n0.798470 0.554654 0.211753 H\n0.759691 0.177033 0.385752 H\n0.259691 0.822967 0.614248 H\n0.028826 0.313777 0.265332 H\n0.528826 0.686223 0.734668 H\n0.225254 0.616246 0.012392 H\n0.725254 0.383754 0.987608 H\n0.346560 0.514230 0.687938 O\n0.846560 0.485770 0.312062 O\n0.296158 0.253209 0.534303 O\n0.796158 0.746791 0.465697 O\n0.345437 0.587370 0.405889 O\n0.845437 0.412630 0.594111 O\n0.606396 0.493983 0.453560 O\n0.106396 0.506017 0.546440 O\n0.540325 0.830233 0.360166 O\n0.040325 0.169767 0.639834 O\n0.688559 0.077238 0.437135 O\n0.188559 0.922762 0.562865 O\n0.772859 0.956531 0.208342 O\n0.272859 0.043469 0.791658 O\n0.550524 0.991689 0.036368 O\n0.050524 0.008311 0.963632 O\n0.790988 0.062647 0.923836 O\n0.290988 0.937353 0.076164 O\n0.951656 0.328951 0.964989 O\n0.451656 0.671049 0.035011 O\n0.228535 0.279386 0.958565 O\n0.728535 0.720614 0.041435 O\n0.118520 0.575430 0.019500 O\n0.618520 0.424570 0.980500 O\n0.107499 0.258031 0.207104 O\n0.607499 0.741969 0.792896 O\n",
"nsites": 50,
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"elements": [
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],
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"volume": 518.2325188965577,
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"formula_full": "Ba4 B12 H8 O26",
"formula_reduced": "Ba2B6H4O13",
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"energy": -375.1297719900001,
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"updated_at": "2021-11-28T01:38:26.691000Z",
"spacegroup": 4
},
{
"id": "mp-776478",
"created_at": "2022-09-04T14:48:14.278140Z",
"structure_string": "Li2 V4 P8 H4 O32\n1.0\n4.889436 0.005118 0.014686\n0.009135 7.936032 0.031122\n1.191086 0.057957 14.282000\nLi V P H O\n2 4 8 4 32\ndirect\n0.972827 0.866003 0.425813 Li\n0.472859 0.866008 0.925826 Li\n0.995087 0.494338 0.502130 V\n0.745246 0.005993 0.243334 V\n0.495070 0.494437 0.002132 V\n0.245176 0.005949 0.743417 V\n0.991835 0.356873 0.135875 P\n0.491685 0.356734 0.635819 P\n0.254273 0.848250 0.116067 P\n0.754417 0.848155 0.616020 P\n0.241483 0.154477 0.380118 P\n0.741477 0.154484 0.880135 P\n0.511720 0.653336 0.366137 P\n0.011788 0.653257 0.866101 P\n0.281357 0.509388 0.256647 H\n0.781391 0.509404 0.756659 H\n0.467978 0.010373 0.492580 H\n0.967871 0.010362 0.992578 H\n0.725799 0.560268 0.422003 O\n0.225854 0.560157 0.921966 O\n0.874371 0.172261 0.163772 O\n0.374209 0.172191 0.663667 O\n0.988071 0.842789 0.184289 O\n0.488044 0.842757 0.684197 O\n0.042230 0.443985 0.224689 O\n0.542107 0.443930 0.724654 O\n0.023125 0.056036 0.329701 O\n0.523100 0.056089 0.829712 O\n0.148606 0.329820 0.409092 O\n0.648681 0.329837 0.909116 O\n0.215686 0.950283 0.028390 O\n0.715790 0.950299 0.528360 O\n0.243756 0.329247 0.064632 O\n0.743137 0.329223 0.564463 O\n0.242178 0.675630 0.430461 O\n0.742250 0.675560 0.930451 O\n0.278039 0.041084 0.467546 O\n0.778049 0.041108 0.967578 O\n0.358973 0.671596 0.092867 O\n0.859024 0.671419 0.592818 O\n0.472011 0.939871 0.174334 O\n0.971984 0.939790 0.674301 O\n0.470609 0.558822 0.275984 O\n0.970572 0.558810 0.775931 O\n0.511173 0.161402 0.314400 O\n0.011172 0.161365 0.814405 O\n0.641780 0.829726 0.340231 O\n0.141818 0.829721 0.840231 O\n0.764389 0.441343 0.081576 O\n0.264055 0.441223 0.581493 O\n",
"nsites": 50,
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"elements": [
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"V",
"P",
"H",
"O"
],
"chemical_system": "H-Li-O-P-V",
"density": 2.9415920704757452,
"density_atomic": 0.0902474383440964,
"volume": 554.0323461521364,
"volume_molar": 6.672921548242419,
"formula_full": "Li2 V4 P8 H4 O32",
"formula_reduced": "LiV2P4(HO8)2",
"formula_anonymous": "AB2C2D4E16",
"energy": -375.50722824,
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"band_gap": 0.651,
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"updated_at": "2021-11-28T01:38:44.429000Z",
"spacegroup": 1
},
{
"id": "mp-1218941",
"created_at": "2022-09-04T14:48:07.371640Z",
"structure_string": "Sr10 Li24 Ni1 N15\n1.0\n-3.773335 0.000000 0.000000\n0.000000 0.000000 -3.916811\n-1.886668 -52.010274 0.000000\nSr Li Ni N\n10 24 1 15\ndirect\n0.982409 0.000000 0.035181 Sr\n0.382798 0.000000 0.234404 Sr\n0.782787 0.000000 0.434427 Sr\n0.182751 0.000000 0.634497 Sr\n0.582770 0.000000 0.834460 Sr\n0.417230 0.000000 0.165540 Sr\n0.817249 0.000000 0.365503 Sr\n0.217213 0.000000 0.565573 Sr\n0.617202 0.000000 0.765596 Sr\n0.017591 0.000000 0.964819 Sr\n0.955599 0.000000 0.088802 Li\n0.355690 0.000000 0.288619 Li\n0.755697 0.000000 0.488607 Li\n0.155678 0.000000 0.688645 Li\n0.555693 0.000000 0.888615 Li\n0.444307 0.000000 0.111385 Li\n0.844322 0.000000 0.311355 Li\n0.244303 0.000000 0.511393 Li\n0.644310 0.000000 0.711381 Li\n0.044401 0.000000 0.911198 Li\n0.463979 0.500000 0.072042 Li\n0.863912 0.500000 0.272177 Li\n0.263916 0.500000 0.472168 Li\n0.663902 0.500000 0.672196 Li\n0.063894 0.500000 0.872211 Li\n0.936106 0.500000 0.127789 Li\n0.336098 0.500000 0.327804 Li\n0.736084 0.500000 0.527832 Li\n0.136088 0.500000 0.727823 Li\n0.536021 0.500000 0.927958 Li\n0.899998 0.500000 0.200004 Li\n0.300007 0.500000 0.399985 Li\n0.699993 0.500000 0.600015 Li\n0.100002 0.500000 0.799996 Li\n0.500000 0.500000 0.000000 Ni\n0.935085 0.000000 0.129830 N\n0.335098 0.000000 0.329804 N\n0.735120 0.000000 0.529760 N\n0.135132 0.000000 0.729736 N\n0.535265 0.000000 0.929469 N\n0.464735 0.000000 0.070531 N\n0.864868 0.000000 0.270264 N\n0.264880 0.000000 0.470240 N\n0.664902 0.000000 0.670196 N\n0.064915 0.000000 0.870170 N\n0.000000 0.500000 0.000000 N\n0.399989 0.500000 0.200023 N\n0.800001 0.500000 0.399998 N\n0.199999 0.500000 0.600002 N\n0.600011 0.500000 0.799977 N\n",
"nsites": 50,
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"elements": [
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],
"chemical_system": "Li-N-Ni-Sr",
"density": 2.833322863676961,
"density_atomic": 0.06504634268953999,
"volume": 768.6827257705363,
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"formula_full": "Sr10 Li24 Ni1 N15",
"formula_reduced": "Sr10Li24NiN15",
"formula_anonymous": "AB10C15D24",
"energy": -221.7760039,
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"updated_at": "2021-11-28T01:38:29.049000Z",
"spacegroup": 65
},
{
"id": "mp-1224472",
"created_at": "2022-09-04T14:39:12.286747Z",
"structure_string": "Ho30 Si18 C2\n1.0\n7.288790 -12.624554 0.000000\n7.288790 12.624554 0.000000\n0.000000 0.000000 6.355475\nHo Si C\n30 18 2\ndirect\n0.074162 0.148324 0.769710 Ho\n0.074162 0.925838 0.769710 Ho\n0.851676 0.925838 0.769710 Ho\n0.925838 0.851676 0.269710 Ho\n0.925838 0.074162 0.269710 Ho\n0.148324 0.074162 0.269710 Ho\n0.251717 0.503435 0.239449 Ho\n0.251717 0.748283 0.239449 Ho\n0.496565 0.748283 0.239449 Ho\n0.748283 0.496565 0.739449 Ho\n0.748283 0.251717 0.739449 Ho\n0.503435 0.251717 0.739449 Ho\n0.415552 0.831104 0.761319 Ho\n0.415552 0.584448 0.761319 Ho\n0.168896 0.584448 0.761319 Ho\n0.584448 0.168896 0.261319 Ho\n0.584448 0.415552 0.261319 Ho\n0.831104 0.415552 0.261319 Ho\n0.012648 0.338327 0.503998 Ho\n0.325679 0.987352 0.503998 Ho\n0.661673 0.674321 0.503998 Ho\n0.325679 0.338327 0.503998 Ho\n0.661673 0.987352 0.503998 Ho\n0.012648 0.674321 0.503998 Ho\n0.987352 0.661673 0.003998 Ho\n0.674321 0.012648 0.003998 Ho\n0.338327 0.325679 0.003998 Ho\n0.674321 0.661673 0.003998 Ho\n0.338327 0.012648 0.003998 Ho\n0.987352 0.325679 0.003998 Ho\n0.136029 0.272058 0.234111 Si\n0.136029 0.863971 0.234111 Si\n0.727942 0.863971 0.234111 Si\n0.863971 0.727942 0.734111 Si\n0.863971 0.136029 0.734111 Si\n0.272058 0.136029 0.734111 Si\n0.201766 0.403532 0.783675 Si\n0.201766 0.798234 0.783675 Si\n0.596468 0.798234 0.783675 Si\n0.798234 0.596468 0.283675 Si\n0.798234 0.201766 0.283675 Si\n0.403532 0.201766 0.283675 Si\n0.465717 0.931435 0.243200 Si\n0.465717 0.534283 0.243200 Si\n0.068565 0.534283 0.243200 Si\n0.534283 0.068565 0.743200 Si\n0.534283 0.465717 0.743200 Si\n0.931435 0.465717 0.743200 Si\n0.000000 0.000000 0.016616 C\n0.000000 0.000000 0.516616 C\n",
"nsites": 50,
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"elements": [
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"volume": 1169.6326755269808,
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"formula_full": "Ho30 Si18 C2",
"formula_reduced": "Ho15Si9C",
"formula_anonymous": "AB9C15",
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"updated_at": "2021-11-28T01:34:40.109000Z",
"spacegroup": 186
},
{
"id": "mp-1223268",
"created_at": "2022-09-04T14:39:14.661410Z",
"structure_string": "La10 Mg4 Mn6 O30\n1.0\n7.855987 0.000000 0.000000\n-3.747051 -8.728297 0.000000\n-3.872851 0.082356 -8.836388\nLa Mg Mn O\n10 4 6 30\ndirect\n0.652518 0.102195 0.699288 La\n0.449378 0.303271 0.101740 La\n0.850403 0.899201 0.302051 La\n0.249958 0.501185 0.500894 La\n0.046590 0.699885 0.898272 La\n0.750042 0.498815 0.499106 La\n0.550622 0.696729 0.898260 La\n0.953410 0.300115 0.101728 La\n0.347482 0.897805 0.300712 La\n0.149597 0.100799 0.697949 La\n0.899625 0.599720 0.199554 Mg\n0.300027 0.199558 0.400232 Mg\n0.699973 0.800442 0.599768 Mg\n0.100375 0.400280 0.800446 Mg\n0.800332 0.200198 0.400472 Mn\n0.600253 0.400470 0.799693 Mn\n0.000000 0.000000 0.000000 Mn\n0.399747 0.599530 0.200307 Mn\n0.199668 0.799802 0.599528 Mn\n0.500000 0.000000 0.000000 Mn\n0.792738 0.380133 0.277499 O\n0.193462 0.980376 0.477869 O\n0.592606 0.581800 0.677079 O\n0.993787 0.180807 0.877350 O\n0.391621 0.780395 0.077471 O\n0.783913 0.525300 0.978705 O\n0.183913 0.125914 0.179050 O\n0.584054 0.725760 0.378578 O\n0.986064 0.326042 0.580310 O\n0.385573 0.925926 0.778785 O\n0.173399 0.588144 0.241524 O\n0.573705 0.188221 0.441615 O\n0.973468 0.789190 0.640964 O\n0.374726 0.389796 0.842328 O\n0.768280 0.988188 0.042600 O\n0.006213 0.819193 0.122650 O\n0.407394 0.418200 0.322921 O\n0.806538 0.019624 0.522131 O\n0.207262 0.619867 0.722501 O\n0.608379 0.219605 0.922529 O\n0.013936 0.673958 0.419690 O\n0.415946 0.274240 0.621422 O\n0.816087 0.874086 0.820950 O\n0.216087 0.474700 0.021295 O\n0.614427 0.074074 0.221215 O\n0.625274 0.610204 0.157672 O\n0.026532 0.210810 0.359036 O\n0.426295 0.811779 0.558385 O\n0.826601 0.411856 0.758476 O\n0.231720 0.011812 0.957400 O\n",
"nsites": 50,
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"elements": [
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"density": 6.292079096507913,
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"volume": 605.9057152063846,
"volume_molar": 7.297699008522641,
"formula_full": "La10 Mg4 Mn6 O30",
"formula_reduced": "La5Mg2Mn3O15",
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"energy": -416.6794442,
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"spacegroup": 2
},
{
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