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{
"id": "mp-32566",
"created_at": "2022-09-04T14:48:29.776027Z",
"structure_string": "Si12 O4\n1.0\n2.107836 8.913132 0.000000\n-2.107836 8.913132 0.000000\n0.000000 1.229627 8.322438\nSi O\n12 4\ndirect\n0.262293 0.133426 0.515601 Si\n0.737707 0.866574 0.484399 Si\n0.463073 0.436017 0.178712 Si\n0.115493 0.132040 0.788009 Si\n0.884507 0.867960 0.211991 Si\n0.132040 0.115493 0.288009 Si\n0.867960 0.884507 0.711991 Si\n0.563983 0.536927 0.321288 Si\n0.536927 0.563983 0.821288 Si\n0.866574 0.737707 0.984399 Si\n0.436017 0.463073 0.678712 Si\n0.133426 0.262293 0.015601 Si\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n",
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{
"id": "mp-757418",
"created_at": "2022-09-04T14:48:29.701423Z",
"structure_string": "K1 Ti16 O32\n1.0\n8.536617 0.000000 0.000000\n-2.346354 8.207430 0.000000\n-3.908527 -3.487608 9.000210\nK Ti O\n1 16 32\ndirect\n0.000000 0.500000 0.500000 K\n0.476109 0.815014 0.996891 Ti\n0.475571 0.064833 0.246180 Ti\n0.181571 0.365658 0.889748 Ti\n0.817666 0.884433 0.359523 Ti\n0.818429 0.634342 0.110252 Ti\n0.816537 0.130500 0.611745 Ti\n0.523891 0.184986 0.003109 Ti\n0.518509 0.434498 0.250469 Ti\n0.476090 0.314527 0.496635 Ti\n0.481491 0.565502 0.749531 Ti\n0.182334 0.115567 0.640477 Ti\n0.181557 0.615982 0.138891 Ti\n0.183463 0.869500 0.388255 Ti\n0.818443 0.384018 0.861109 Ti\n0.523910 0.685473 0.503365 Ti\n0.524429 0.935167 0.753820 Ti\n0.365644 0.980000 0.031753 O\n0.295493 0.625871 0.001959 O\n0.623966 0.674690 0.970054 O\n0.625853 0.175859 0.470349 O\n0.623809 0.924074 0.219824 O\n0.376034 0.325310 0.029946 O\n0.948354 0.877677 0.242662 O\n0.948360 0.627424 0.992929 O\n0.948597 0.129375 0.492267 O\n0.948482 0.378195 0.740816 O\n0.705751 0.623583 0.249598 O\n0.704761 0.874003 0.498288 O\n0.704507 0.374129 0.998041 O\n0.365175 0.229835 0.281505 O\n0.363056 0.479556 0.530912 O\n0.362696 0.727942 0.779505 O\n0.637304 0.272058 0.220495 O\n0.636944 0.520444 0.469088 O\n0.634356 0.020000 0.968247 O\n0.295239 0.125997 0.501712 O\n0.294249 0.376417 0.750402 O\n0.295260 0.875563 0.251631 O\n0.051403 0.870625 0.507733 O\n0.051640 0.372576 0.007071 O\n0.051518 0.621805 0.259184 O\n0.051646 0.122323 0.757338 O\n0.624407 0.424576 0.719740 O\n0.375593 0.575424 0.280260 O\n0.376191 0.075926 0.780176 O\n0.374147 0.824141 0.529651 O\n0.704740 0.124437 0.748369 O\n0.634825 0.770165 0.718495 O\n",
"nsites": 49,
"nelements": 3,
"elements": [
"K",
"Ti",
"O"
],
"chemical_system": "K-O-Ti",
"density": 3.4679523340771663,
"density_atomic": 0.0777052662386647,
"volume": 630.5878915529474,
"volume_molar": 7.749977641802989,
"formula_full": "K1 Ti16 O32",
"formula_reduced": "KTi16O32",
"formula_anonymous": "AB16C32",
"energy": -453.60313183000005,
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"spacegroup": 2
},
{
"id": "mp-1232196",
"created_at": "2022-09-04T14:48:29.718474Z",
"structure_string": "Y8 Mg4 Se16\n1.0\n14.179357 0.000000 0.000000\n0.000000 8.266400 0.000000\n0.000000 0.000000 6.845207\nY Mg Se\n8 4 16\ndirect\n0.000000 0.000000 0.500000 Y\n0.500000 0.000000 0.000000 Y\n0.500000 0.500000 0.000000 Y\n0.000000 0.500000 0.500000 Y\n0.234881 0.750000 0.004306 Y\n0.765119 0.250000 0.995694 Y\n0.265119 0.250000 0.504306 Y\n0.734881 0.750000 0.495694 Y\n0.092451 0.250000 0.919519 Mg\n0.907549 0.750000 0.080481 Mg\n0.407549 0.750000 0.419519 Mg\n0.592451 0.250000 0.580481 Mg\n0.169119 0.005965 0.741172 Se\n0.830881 0.994035 0.258828 Se\n0.330881 0.994035 0.241172 Se\n0.669119 0.005965 0.758828 Se\n0.669119 0.494035 0.758828 Se\n0.330881 0.505965 0.241172 Se\n0.830881 0.505965 0.258828 Se\n0.169119 0.494035 0.741172 Se\n0.072666 0.750000 0.249699 Se\n0.927334 0.250000 0.750301 Se\n0.427334 0.250000 0.749699 Se\n0.572666 0.750000 0.250301 Se\n0.091864 0.250000 0.289084 Se\n0.908136 0.750000 0.710916 Se\n0.408136 0.750000 0.789084 Se\n0.591864 0.250000 0.210916 Se\n",
"nsites": 28,
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"elements": [
"Y",
"Mg",
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],
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"density": 4.287883771816837,
"density_atomic": 0.03489783557530394,
"volume": 802.342023177354,
"volume_molar": 17.256487861561457,
"formula_full": "Y8 Mg4 Se16",
"formula_reduced": "Y2MgSe4",
"formula_anonymous": "AB2C4",
"energy": -168.75291274,
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"spacegroup": 62
},
{
"id": "mp-1043618",
"created_at": "2022-09-04T14:48:29.719285Z",
"structure_string": "Mg1 Bi4 O8\n1.0\n5.296092 -3.560314 0.000000\n5.296092 3.560314 0.000000\n2.902660 0.000000 5.683220\nMg Bi O\n1 4 8\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.500000 0.500000 Bi\n0.500000 0.000000 0.500000 Bi\n0.500000 0.500000 0.000000 Bi\n0.000000 0.000000 0.000000 Bi\n0.279256 0.737724 0.737724 O\n0.262276 0.262276 0.720744 O\n0.720744 0.262276 0.262276 O\n0.262276 0.720744 0.262276 O\n0.262204 0.262204 0.262204 O\n0.737796 0.737796 0.737796 O\n0.737724 0.279256 0.737724 O\n0.737724 0.737724 0.279256 O\n",
"nsites": 13,
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"elements": [
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"Bi",
"O"
],
"chemical_system": "Bi-Mg-O",
"density": 7.656587341214875,
"density_atomic": 0.060656181379275136,
"volume": 214.3227566323819,
"volume_molar": 9.928321603934055,
"formula_full": "Mg1 Bi4 O8",
"formula_reduced": "Mg(BiO2)4",
"formula_anonymous": "AB4C8",
"energy": -76.18096252,
"energy_per_atom": -5.86007404,
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"updated_at": "2021-11-28T01:39:45.062000Z",
"spacegroup": 166
},
{
"id": "mp-541487",
"created_at": "2022-09-04T14:48:29.730497Z",
"structure_string": "Tl2 Pt4 Se6\n1.0\n3.786608 -6.558597 0.000000\n3.786608 6.558597 0.000000\n0.000000 0.000000 6.008336\nTl Pt Se\n2 4 6\ndirect\n0.333333 0.666667 0.348128 Tl\n0.666667 0.333333 0.651872 Tl\n0.000000 0.000000 0.000000 Pt\n0.500000 0.000000 0.000000 Pt\n0.000000 0.500000 0.000000 Pt\n0.500000 0.500000 0.000000 Pt\n0.169827 0.830173 0.792959 Se\n0.169827 0.339654 0.792959 Se\n0.660346 0.830173 0.792959 Se\n0.339654 0.169827 0.207041 Se\n0.830173 0.660346 0.207041 Se\n0.830173 0.169827 0.207041 Se\n",
"nsites": 12,
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"elements": [
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],
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"density": 9.252518493291248,
"density_atomic": 0.04021015478033505,
"volume": 298.4320768113196,
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"formula_full": "Tl2 Pt4 Se6",
"formula_reduced": "TlPt2Se3",
"formula_anonymous": "AB2C3",
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"updated_at": "2021-11-28T01:39:47.498000Z",
"spacegroup": 164
},
{
"id": "mp-643702",
"created_at": "2022-09-04T14:48:29.733584Z",
"structure_string": "Cs6 Zn2 H10\n1.0\n-4.178118 4.178118 6.153128\n4.178118 -4.178118 6.153128\n4.178118 4.178118 -6.153128\nCs Zn H\n6 2 10\ndirect\n0.180432 0.680432 0.860864 Cs\n0.819568 0.319568 0.139136 Cs\n0.680432 0.819568 0.500000 Cs\n0.319568 0.180432 0.500000 Cs\n0.250000 0.250000 0.000000 Cs\n0.750000 0.750000 0.000000 Cs\n0.250000 0.750000 0.500000 Zn\n0.750000 0.250000 0.500000 Zn\n0.445111 0.945111 0.729525 H\n0.215586 0.715586 0.270475 H\n0.945111 0.215586 0.500000 H\n0.715586 0.445111 0.500000 H\n0.554889 0.054889 0.270475 H\n0.784414 0.284414 0.729525 H\n0.054889 0.784414 0.500000 H\n0.284414 0.554889 0.500000 H\n0.500000 0.500000 0.000000 H\n0.000000 0.000000 0.000000 H\n",
"nsites": 18,
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"elements": [
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],
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"density": 3.6264977066714414,
"density_atomic": 0.04189432153534921,
"volume": 429.65250039464473,
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"formula_full": "Cs6 Zn2 H10",
"formula_reduced": "Cs3ZnH5",
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{
"id": "mp-1212322",
"created_at": "2022-09-04T14:48:29.744856Z",
"structure_string": "K4 Gd4 H8 C8 S4 O36\n1.0\n8.709332 0.000000 0.000000\n0.000000 6.647614 0.000000\n0.000000 5.691735 13.866771\nK Gd H C S O\n4 4 8 8 4 36\ndirect\n0.152532 0.471010 0.801142 K\n0.847468 0.528990 0.198858 K\n0.652532 0.528990 0.698858 K\n0.347468 0.471010 0.301142 K\n0.761552 0.835189 0.911537 Gd\n0.238448 0.164811 0.088463 Gd\n0.261552 0.164811 0.588463 Gd\n0.738448 0.835189 0.411537 Gd\n0.954624 0.777949 0.580345 H\n0.045376 0.222051 0.419655 H\n0.454624 0.222051 0.919655 H\n0.545376 0.777949 0.080345 H\n0.456255 0.453796 0.923763 H\n0.543745 0.546204 0.076237 H\n0.956255 0.546204 0.576237 H\n0.043745 0.453796 0.423763 H\n0.470265 0.864153 0.768693 C\n0.529735 0.135847 0.231307 C\n0.970265 0.135847 0.731307 C\n0.029735 0.864153 0.268693 C\n0.965343 0.915815 0.719751 C\n0.034657 0.084185 0.280249 C\n0.465343 0.084185 0.780249 C\n0.534657 0.915815 0.219751 C\n0.162055 0.755756 0.977874 S\n0.837945 0.244244 0.022126 S\n0.662055 0.244244 0.522126 S\n0.337945 0.755756 0.477874 S\n0.266836 0.933351 0.501469 O\n0.733164 0.066649 0.498531 O\n0.766836 0.066649 0.998531 O\n0.233164 0.933351 0.001469 O\n0.898557 0.683449 0.553700 O\n0.101443 0.316551 0.446300 O\n0.398557 0.316551 0.946300 O\n0.601443 0.683449 0.053700 O\n0.055010 0.282076 0.672603 O\n0.944990 0.717924 0.327397 O\n0.555010 0.717924 0.827397 O\n0.444990 0.282076 0.172603 O\n0.876250 0.771297 0.774509 O\n0.123750 0.228703 0.225491 O\n0.376250 0.228703 0.725491 O\n0.623750 0.771297 0.274509 O\n0.190189 0.793294 0.875929 O\n0.809811 0.206706 0.124071 O\n0.690189 0.206706 0.624071 O\n0.309811 0.793294 0.375929 O\n0.053110 0.894159 0.656074 O\n0.946890 0.105841 0.343926 O\n0.553110 0.105841 0.843926 O\n0.446890 0.894159 0.156074 O\n0.392179 0.844847 0.701164 O\n0.607821 0.155153 0.298836 O\n0.892179 0.155153 0.798836 O\n0.107821 0.844847 0.201164 O\n0.992298 0.748217 0.997432 O\n0.007702 0.251783 0.002568 O\n0.492298 0.251783 0.502568 O\n0.507702 0.748217 0.497432 O\n0.268991 0.545640 0.542874 O\n0.731009 0.454360 0.457126 O\n0.768991 0.454360 0.957126 O\n0.231009 0.545640 0.042874 O\n",
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{
"id": "mp-1026870",
"created_at": "2022-09-04T14:48:29.750691Z",
"structure_string": "Mg14 Co1 Si1\n1.0\n6.182738 0.000000 -0.000000\n-3.091369 5.354407 -0.000000\n0.000000 -0.000000 10.129234\nMg Co Si\n14 1 1\ndirect\n0.164444 0.832221 0.125000 Mg\n0.167213 0.833606 0.625000 Mg\n0.667779 0.335556 0.125000 Mg\n0.666394 0.332787 0.625000 Mg\n0.667779 0.832221 0.125000 Mg\n0.666394 0.833606 0.625000 Mg\n0.326970 0.173030 0.366595 Mg\n0.326970 0.173030 0.883405 Mg\n0.326970 0.653941 0.366595 Mg\n0.326970 0.653941 0.883405 Mg\n0.846059 0.173030 0.366595 Mg\n0.846059 0.173030 0.883405 Mg\n0.833333 0.666667 0.374841 Mg\n0.833333 0.666667 0.875159 Mg\n0.166667 0.333333 0.125000 Co\n0.166667 0.333333 0.625000 Si\n",
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"formula_full": "Mg14 Co1 Si1",
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{
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{
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{
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