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{
"id": "mp-1105574",
"created_at": "2022-09-04T14:39:20.351877Z",
"structure_string": "Ce2 Lu6 S12\n1.0\n3.922803 0.000000 0.000000\n0.000000 10.966021 0.000000\n0.000000 3.629755 10.575534\nCe Lu S\n2 6 12\ndirect\n0.750000 0.550469 0.804634 Ce\n0.250000 0.449531 0.195366 Ce\n0.750000 0.179610 0.000127 Lu\n0.250000 0.820390 0.999873 Lu\n0.750000 0.943251 0.666162 Lu\n0.250000 0.056749 0.333838 Lu\n0.750000 0.660376 0.413519 Lu\n0.250000 0.339624 0.586481 Lu\n0.750000 0.978402 0.888084 S\n0.250000 0.021598 0.111916 S\n0.750000 0.302544 0.749476 S\n0.250000 0.697456 0.250524 S\n0.750000 0.892354 0.442459 S\n0.250000 0.107646 0.557541 S\n0.750000 0.418903 0.406755 S\n0.250000 0.581097 0.593245 S\n0.750000 0.231475 0.230359 S\n0.250000 0.768525 0.769641 S\n0.750000 0.620175 0.036420 S\n0.250000 0.379825 0.963580 S\n",
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{
"id": "mp-1104149",
"created_at": "2022-09-04T14:39:22.837029Z",
"structure_string": "K2 Pt2 N2 Cl6 O2\n1.0\n2.196690 -9.856661 0.000000\n2.196690 9.856661 0.000000\n0.000000 0.000000 8.306773\nK Pt N Cl O\n2 2 2 6 2\ndirect\n0.041869 0.958131 0.047690 K\n0.958131 0.041869 0.547690 K\n0.336811 0.663189 0.235974 Pt\n0.663189 0.336811 0.735974 Pt\n0.247171 0.752829 0.229619 N\n0.752829 0.247171 0.729619 N\n0.460042 0.539958 0.252212 Cl\n0.539958 0.460042 0.752212 Cl\n0.350238 0.649762 0.958559 Cl\n0.649762 0.350238 0.458559 Cl\n0.339306 0.660694 0.517040 Cl\n0.660694 0.339306 0.017040 Cl\n0.079780 0.920220 0.375406 O\n0.920220 0.079780 0.875406 O\n",
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"elements": [
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"formula_full": "K2 Pt2 N2 Cl6 O2",
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"spacegroup": 36
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{
"id": "mp-1208219",
"created_at": "2022-09-04T14:39:20.138614Z",
"structure_string": "Tl12 Sn4 I20\n1.0\n9.111412 0.000000 0.000000\n0.000000 9.877005 0.000000\n0.000000 0.000000 16.501275\nTl Sn I\n12 4 20\ndirect\n0.438593 0.411577 0.213472 Tl\n0.061407 0.588423 0.713472 Tl\n0.561407 0.911577 0.286528 Tl\n0.938593 0.088423 0.786528 Tl\n0.725050 0.292875 0.052835 Tl\n0.774950 0.707125 0.552835 Tl\n0.274950 0.792875 0.447165 Tl\n0.225050 0.207125 0.947165 Tl\n0.084899 0.668757 0.024813 Tl\n0.415101 0.331243 0.524813 Tl\n0.915101 0.168757 0.475187 Tl\n0.584899 0.831243 0.975187 Tl\n0.077284 0.058849 0.202088 Sn\n0.422716 0.941151 0.702088 Sn\n0.922716 0.558849 0.297912 Sn\n0.577284 0.441151 0.797912 Sn\n0.398061 0.052489 0.109973 I\n0.101939 0.947511 0.609973 I\n0.601939 0.552489 0.390027 I\n0.898061 0.447511 0.890027 I\n0.075635 0.495599 0.477217 I\n0.424365 0.504401 0.977217 I\n0.924365 0.995599 0.022783 I\n0.575635 0.004401 0.522783 I\n0.262437 0.150683 0.349674 I\n0.237563 0.849317 0.849674 I\n0.737563 0.650683 0.150326 I\n0.762437 0.349317 0.650326 I\n0.085884 0.347954 0.134010 I\n0.414116 0.652046 0.634010 I\n0.914116 0.847954 0.365990 I\n0.585884 0.152046 0.865990 I\n0.224601 0.704155 0.225942 I\n0.275399 0.295845 0.725942 I\n0.775399 0.204155 0.274058 I\n0.724601 0.795845 0.774058 I\n",
"nsites": 36,
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"elements": [
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"density": 6.111570695118206,
"density_atomic": 0.02424231221026959,
"volume": 1485.0068627013884,
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"formula_full": "Tl12 Sn4 I20",
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"spacegroup": 19
},
{
"id": "mp-758553",
"created_at": "2022-09-04T14:39:07.181637Z",
"structure_string": "Li4 Ti2 Nb3 Fe3 O16\n1.0\n5.997332 -0.010863 0.027892\n-3.008035 5.225783 -0.008261\n0.041842 0.009701 9.888515\nLi Ti Nb Fe O\n4 2 3 3 16\ndirect\n0.331011 0.663588 0.901347 Li\n0.008068 0.003841 0.998839 Li\n0.024293 0.012409 0.484154 Li\n0.671476 0.336115 0.393259 Li\n0.289316 0.639489 0.485766 Ti\n0.658876 0.327954 0.006858 Ti\n0.638111 0.819929 0.221957 Nb\n0.817014 0.656788 0.718664 Nb\n0.805236 0.161033 0.714103 Nb\n0.182109 0.833567 0.213535 Fe\n0.182736 0.349136 0.213160 Fe\n0.365320 0.168889 0.713737 Fe\n0.162377 0.823717 0.594147 O\n0.044258 0.522372 0.347643 O\n0.335277 0.667049 0.094793 O\n0.994984 0.997924 0.297989 O\n0.000929 0.003142 0.810623 O\n0.158867 0.338216 0.593433 O\n0.491390 0.965599 0.352067 O\n0.491202 0.526831 0.352986 O\n0.342012 0.171372 0.092493 O\n0.669620 0.835321 0.597969 O\n0.525455 0.489764 0.844763 O\n0.523619 0.033440 0.850970 O\n0.690307 0.353770 0.587789 O\n0.813904 0.653830 0.093569 O\n0.967328 0.484358 0.836621 O\n0.814905 0.160855 0.094603 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 4.429097817450362,
"density_atomic": 0.0904439553471408,
"volume": 309.5839837226354,
"volume_molar": 6.6584225964973545,
"formula_full": "Li4 Ti2 Nb3 Fe3 O16",
"formula_reduced": "Li4Ti2Nb3Fe3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -231.37034793,
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"spacegroup": 1
},
{
"id": "mp-505824",
"created_at": "2022-09-04T14:39:48.332565Z",
"structure_string": "Cs2 Pd1 C2\n1.0\n2.868632 -4.968617 0.000000\n2.868632 4.968617 0.000000\n0.000000 0.000000 5.317239\nCs Pd C\n2 1 2\ndirect\n0.333333 0.666667 0.273403 Cs\n0.666667 0.333333 0.726597 Cs\n0.000000 0.000000 0.000000 Pd\n0.000000 0.000000 0.619688 C\n0.000000 0.000000 0.380312 C\n",
"nsites": 5,
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"elements": [
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],
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"density": 4.34104572985297,
"density_atomic": 0.032987049146597,
"volume": 151.57463699707156,
"volume_molar": 18.25607599284537,
"formula_full": "Cs2 Pd1 C2",
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"energy": -25.20149705,
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"total_magnetization": 3.86e-05,
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"updated_at": "2021-11-28T01:34:24.049000Z",
"spacegroup": 164
},
{
"id": "mp-865578",
"created_at": "2022-09-04T14:39:30.068679Z",
"structure_string": "Li1 Nd2 Ga1\n1.0\n0.000000 3.720400 3.720400\n3.720400 0.000000 3.720400\n3.720400 3.720400 0.000000\nLi Nd Ga\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.250000 0.250000 0.250000 Nd\n0.750000 0.750000 0.750000 Nd\n0.500000 0.500000 0.500000 Ga\n",
"nsites": 4,
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"elements": [
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],
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"density": 5.88734004678607,
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"volume": 102.99091173132801,
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"formula_full": "Li1 Nd2 Ga1",
"formula_reduced": "LiNd2Ga",
"formula_anonymous": "ABC2",
"energy": -15.65440593,
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"updated_at": "2021-11-28T01:34:24.049000Z",
"spacegroup": 225
},
{
"id": "mp-1203584",
"created_at": "2022-09-04T14:39:09.405715Z",
"structure_string": "Ba8 Ga4 Bi4 Se20\n1.0\n9.290114 0.000000 0.000000\n0.000000 9.451251 0.000000\n0.000000 0.000000 12.841301\nBa Ga Bi Se\n8 4 4 20\ndirect\n0.007511 0.119119 0.824536 Ba\n0.492489 0.380881 0.324536 Ba\n0.507511 0.880881 0.175464 Ba\n0.992489 0.619119 0.675464 Ba\n0.992489 0.880881 0.175464 Ba\n0.507511 0.619119 0.675464 Ba\n0.492489 0.119119 0.824536 Ba\n0.007511 0.380881 0.324536 Ba\n0.250000 0.331776 0.597019 Ga\n0.250000 0.168224 0.097019 Ga\n0.750000 0.668224 0.402981 Ga\n0.750000 0.831776 0.902981 Ga\n0.250000 0.971225 0.522247 Bi\n0.250000 0.528775 0.022247 Bi\n0.750000 0.028775 0.477753 Bi\n0.750000 0.471225 0.977753 Bi\n0.041579 0.178127 0.559387 Se\n0.458421 0.321873 0.059387 Se\n0.541579 0.821873 0.440613 Se\n0.958421 0.678127 0.940613 Se\n0.958421 0.821873 0.440613 Se\n0.541579 0.678127 0.940613 Se\n0.458421 0.178127 0.559387 Se\n0.041579 0.321873 0.059387 Se\n0.250000 0.875697 0.721916 Se\n0.250000 0.624303 0.221916 Se\n0.750000 0.124303 0.278084 Se\n0.750000 0.375697 0.778084 Se\n0.250000 0.390353 0.781461 Se\n0.250000 0.109647 0.281461 Se\n0.750000 0.609647 0.218539 Se\n0.750000 0.890353 0.718539 Se\n0.250000 0.962145 0.991340 Se\n0.250000 0.537855 0.491340 Se\n0.750000 0.037855 0.008660 Se\n0.750000 0.462145 0.508660 Se\n",
"nsites": 36,
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"volume": 1127.5073101089654,
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"formula_full": "Ba8 Ga4 Bi4 Se20",
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"spacegroup": 62
},
{
"id": "mp-1247340",
"created_at": "2022-09-04T14:39:37.129002Z",
"structure_string": "Mn1 Fe2 N2\n1.0\n2.894172 0.000192 -0.000354\n-1.446921 2.506451 -0.000036\n0.001061 0.000524 6.294368\nMn Fe N\n1 2 2\ndirect\n0.000002 0.000003 0.500023 Mn\n0.666868 0.333368 0.167198 Fe\n0.333131 0.666630 0.832773 Fe\n0.666550 0.333253 0.706813 N\n0.333449 0.666746 0.293193 N\n",
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"formula_full": "Mn1 Fe2 N2",
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{
"id": "mp-744094",
"created_at": "2022-09-04T14:39:25.929914Z",
"structure_string": "Ba4 La12 Mg8 Ti6 W2 O48\n1.0\n2.804142 5.206386 0.000000\n-2.804142 5.206386 0.000000\n0.000000 4.758211 38.327639\nBa La Mg Ti W O\n4 12 8 6 2 48\ndirect\n0.157812 0.157812 0.969054 Ba\n0.509497 0.509497 0.093328 Ba\n0.842188 0.842188 0.030946 Ba\n0.490503 0.490503 0.906672 Ba\n0.367544 0.367544 0.217556 La\n0.574138 0.574138 0.348402 La\n0.878613 0.878613 0.141011 La\n0.726502 0.726502 0.461986 La\n0.993964 0.993964 0.292425 La\n0.847748 0.847748 0.585910 La\n0.152252 0.152252 0.414090 La\n0.006036 0.006036 0.707575 La\n0.273498 0.273498 0.538014 La\n0.121387 0.121387 0.858989 La\n0.425862 0.425862 0.651598 La\n0.632456 0.632456 0.782444 La\n0.684965 0.684965 0.260314 Mg\n0.633289 0.633289 0.187179 Mg\n0.500000 0.500000 0.000000 Mg\n0.887495 0.887495 0.377502 Mg\n0.315035 0.315035 0.739686 Mg\n0.000000 0.000000 0.500000 Mg\n0.366711 0.366711 0.812821 Mg\n0.112505 0.112505 0.622498 Mg\n0.097268 0.097268 0.195302 Ti\n0.296963 0.296963 0.313795 Ti\n0.435003 0.435003 0.441748 Ti\n0.564997 0.564997 0.558252 Ti\n0.703037 0.703037 0.686205 Ti\n0.902732 0.902732 0.804698 Ti\n0.822768 0.822768 0.937353 W\n0.177232 0.177232 0.062647 W\n0.668914 0.150103 0.965575 O\n0.331889 0.331889 0.030557 O\n0.150103 0.668914 0.965575 O\n0.849897 0.331086 0.034425 O\n0.993609 0.486540 0.089932 O\n0.668111 0.668111 0.969443 O\n0.268005 0.268005 0.166093 O\n0.331086 0.849897 0.034425 O\n0.486540 0.993609 0.089932 O\n0.770874 0.271534 0.168264 O\n0.924350 0.447108 0.220503 O\n0.004959 0.004959 0.094209 O\n0.429255 0.429255 0.276567 O\n0.271534 0.770874 0.168264 O\n0.447108 0.924350 0.220503 O\n0.931785 0.424090 0.297130 O\n0.132739 0.618765 0.339015 O\n0.952307 0.952307 0.232287 O\n0.610051 0.610051 0.403980 O\n0.424090 0.931785 0.297130 O\n0.618765 0.132739 0.339015 O\n0.106115 0.598126 0.415910 O\n0.288601 0.789796 0.462461 O\n0.087430 0.087430 0.360564 O\n0.713402 0.713402 0.523672 O\n0.598126 0.106115 0.415910 O\n0.789796 0.288601 0.462461 O\n0.210204 0.711399 0.537539 O\n0.401874 0.893885 0.584090 O\n0.286598 0.286598 0.476328 O\n0.912570 0.912570 0.639436 O\n0.711399 0.210204 0.537539 O\n0.893885 0.401874 0.584090 O\n0.381235 0.867261 0.660985 O\n0.575910 0.068215 0.702870 O\n0.389949 0.389949 0.596020 O\n0.047693 0.047693 0.767713 O\n0.867261 0.381235 0.660985 O\n0.068215 0.575910 0.702870 O\n0.552892 0.075650 0.779497 O\n0.728466 0.229126 0.831736 O\n0.570745 0.570745 0.723433 O\n0.995041 0.995041 0.905791 O\n0.075650 0.552892 0.779497 O\n0.229126 0.728466 0.831736 O\n0.513460 0.006391 0.910068 O\n0.731995 0.731995 0.833907 O\n0.006391 0.513460 0.910068 O\n",
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"density": 5.688036566586414,
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"volume_molar": 8.424407073071592,
"formula_full": "Ba4 La12 Mg8 Ti6 W2 O48",
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"energy": -665.7773138,
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{
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}