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{
"id": "mp-1110877",
"created_at": "2022-09-04T14:40:56.000751Z",
"structure_string": "K3 Tb1 Cl6\n1.0\n0.000000 5.622993 5.622993\n5.622993 0.000000 5.622993\n5.622993 5.622993 0.000000\nK Tb Cl\n3 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Tb\n0.765031 0.234969 0.234969 Cl\n0.234969 0.234969 0.765031 Cl\n0.234969 0.765031 0.765031 Cl\n0.234969 0.765031 0.234969 Cl\n0.765031 0.234969 0.765031 Cl\n0.765031 0.765031 0.234969 Cl\n",
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{
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"elements": [
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"updated_at": "2021-11-28T01:35:07.968000Z",
"spacegroup": 140
},
{
"id": "mp-1111175",
"created_at": "2022-09-04T14:42:29.570423Z",
"structure_string": "K3 Dy1 Cl6\n1.0\n0.000000 5.607224 5.607224\n5.607224 0.000000 5.607224\n5.607224 5.607224 0.000000\nK Dy Cl\n3 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Dy\n0.765512 0.234488 0.234488 Cl\n0.234488 0.234488 0.765512 Cl\n0.234488 0.765512 0.765512 Cl\n0.234488 0.765512 0.234488 Cl\n0.765512 0.234488 0.765512 Cl\n0.765512 0.765512 0.234488 Cl\n",
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"elements": [
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"density_atomic": 0.0283613099938096,
"volume": 352.59302204949955,
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"formula_full": "K3 Dy1 Cl6",
"formula_reduced": "K3DyCl6",
"formula_anonymous": "AB3C6",
"energy": -43.28750553,
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"updated_at": "2021-11-28T01:35:49.925000Z",
"spacegroup": 225
},
{
"id": "mp-1111493",
"created_at": "2022-09-04T14:39:18.489230Z",
"structure_string": "K3 Er1 Cl6\n1.0\n0.000000 5.582801 5.582801\n5.582801 0.000000 5.582801\n5.582801 5.582801 0.000000\nK Er Cl\n3 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Er\n0.766568 0.233432 0.233432 Cl\n0.233432 0.233432 0.766568 Cl\n0.233432 0.766568 0.766568 Cl\n0.233432 0.766568 0.233432 Cl\n0.766568 0.233432 0.766568 Cl\n0.766568 0.766568 0.233432 Cl\n",
"nsites": 10,
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"elements": [
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"density": 2.372775107752825,
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"volume": 348.00576505307254,
"volume_molar": 20.957397024410916,
"formula_full": "K3 Er1 Cl6",
"formula_reduced": "K3ErCl6",
"formula_anonymous": "AB3C6",
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"updated_at": "2021-11-28T01:34:30.416000Z",
"spacegroup": 225
},
{
"id": "mp-978567",
"created_at": "2022-09-04T14:44:13.054205Z",
"structure_string": "Si2 As6\n1.0\n2.974036 -5.151181 0.000000\n2.974036 5.151181 0.000000\n0.000000 0.000000 5.170389\nSi As\n2 6\ndirect\n0.333333 0.666667 0.750000 Si\n0.666667 0.333333 0.250000 Si\n0.187094 0.374187 0.250000 As\n0.625813 0.812906 0.250000 As\n0.187094 0.812906 0.250000 As\n0.812906 0.625813 0.750000 As\n0.374187 0.187094 0.750000 As\n0.812906 0.187094 0.750000 As\n",
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"density": 5.30073777367247,
"density_atomic": 0.0504991119503297,
"volume": 158.41862739821445,
"volume_molar": 11.925240914975502,
"formula_full": "Si2 As6",
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"energy": -34.62895617,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:41.625000Z",
"spacegroup": 194
},
{
"id": "mp-972680",
"created_at": "2022-09-04T14:43:51.737883Z",
"structure_string": "Sm1 Ag2 Ge2\n1.0\n-2.146191 2.146191 5.567774\n2.146191 -2.146191 5.567774\n2.146191 2.146191 -5.567774\nSm Ag Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sm\n0.250000 0.750000 0.500000 Ag\n0.750000 0.250000 0.500000 Ag\n0.390429 0.390429 0.000000 Ge\n0.609571 0.609571 0.000000 Ge\n",
"nsites": 5,
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"chemical_system": "Ag-Ge-Sm",
"density": 8.277733691657057,
"density_atomic": 0.04874069030383512,
"volume": 102.58369277971796,
"volume_molar": 12.355468752001146,
"formula_full": "Sm1 Ag2 Ge2",
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"formula_anonymous": "AB2C2",
"energy": -21.64269111,
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"updated_at": "2021-11-28T01:36:23.781000Z",
"spacegroup": 139
},
{
"id": "mp-1025478",
"created_at": "2022-09-04T14:44:13.357476Z",
"structure_string": "Tb2 Au6\n1.0\n5.086661 0.000000 0.000000\n0.000000 5.207781 0.000000\n0.000000 0.000000 6.178472\nTb Au\n2 6\ndirect\n0.000000 0.344867 0.000000 Tb\n0.500000 0.655133 0.500000 Tb\n0.500000 0.661500 0.000000 Au\n0.000000 0.338500 0.500000 Au\n0.000000 0.841379 0.745091 Au\n0.000000 0.841379 0.254909 Au\n0.500000 0.158621 0.754909 Au\n0.500000 0.158621 0.245091 Au\n",
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"elements": [
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"volume": 163.66906097628328,
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"formula_full": "Tb2 Au6",
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"energy": -34.62825151,
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"updated_at": "2021-11-28T01:36:24.308000Z",
"spacegroup": 59
},
{
"id": "mp-1213919",
"created_at": "2022-09-04T14:43:00.196613Z",
"structure_string": "Ce2 Mg2 In6 Rh2\n1.0\n0.000000 -4.445750 0.000000\n-8.303205 0.000000 0.000000\n0.000000 0.000000 -7.371286\nCe Mg In Rh\n2 2 6 2\ndirect\n0.000000 0.750000 0.599609 Ce\n0.000000 0.250000 0.400391 Ce\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.446183 0.693696 In\n0.500000 0.553817 0.306304 In\n0.500000 0.053817 0.693696 In\n0.500000 0.946183 0.306304 In\n0.500000 0.750000 0.942476 In\n0.500000 0.250000 0.057524 In\n0.000000 0.750000 0.223202 Rh\n0.000000 0.250000 0.776798 Rh\n",
"nsites": 12,
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"elements": [
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"In",
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],
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"density": 7.466905651124526,
"density_atomic": 0.04410087299766916,
"volume": 272.10345701397404,
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"formula_full": "Ce2 Mg2 In6 Rh2",
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"formula_anonymous": "ABCD3",
"energy": -51.94156246,
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"updated_at": "2021-11-28T01:36:06.003000Z",
"spacegroup": 51
},
{
"id": "mp-1193079",
"created_at": "2022-09-04T14:47:15.763127Z",
"structure_string": "Nd4 Cu24\n1.0\n5.113124 0.000000 0.000000\n0.000000 8.068386 0.000000\n0.000000 0.000000 10.146219\nNd Cu\n4 24\ndirect\n0.250000 0.259402 0.563948 Nd\n0.250000 0.759402 0.936052 Nd\n0.750000 0.740598 0.436052 Nd\n0.750000 0.240598 0.063948 Nd\n0.250000 0.146647 0.856915 Cu\n0.250000 0.646647 0.643085 Cu\n0.750000 0.853353 0.143085 Cu\n0.750000 0.353353 0.356915 Cu\n0.250000 0.818850 0.247569 Cu\n0.250000 0.318850 0.252431 Cu\n0.750000 0.181150 0.752431 Cu\n0.750000 0.681150 0.747569 Cu\n0.250000 0.561485 0.403321 Cu\n0.250000 0.061485 0.096679 Cu\n0.750000 0.438515 0.596679 Cu\n0.750000 0.938515 0.903321 Cu\n0.250000 0.901490 0.485099 Cu\n0.250000 0.401490 0.014901 Cu\n0.750000 0.098510 0.514901 Cu\n0.750000 0.598510 0.985099 Cu\n0.004485 0.432256 0.808187 Cu\n0.495515 0.932256 0.691813 Cu\n0.504485 0.567744 0.191813 Cu\n0.995515 0.067744 0.308187 Cu\n0.995515 0.567744 0.191813 Cu\n0.504485 0.067744 0.308187 Cu\n0.495515 0.432256 0.808187 Cu\n0.004485 0.932256 0.691813 Cu\n",
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"formula_full": "Nd4 Cu24",
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{
"id": "mp-1195093",
"created_at": "2022-09-04T14:48:05.838029Z",
"structure_string": "Sr12 Sn8 As16\n1.0\n19.424000 0.000000 0.000000\n0.000000 7.812478 0.000000\n0.000000 2.898530 7.255601\nSr Sn As\n12 8 16\ndirect\n0.817485 0.788407 0.010383 Sr\n0.317485 0.211593 0.489617 Sr\n0.182515 0.211593 0.989617 Sr\n0.682515 0.788407 0.510383 Sr\n0.559737 0.741388 0.011115 Sr\n0.059737 0.258612 0.488885 Sr\n0.440263 0.258612 0.988885 Sr\n0.940263 0.741388 0.511115 Sr\n0.061371 0.736859 0.004748 Sr\n0.561371 0.263141 0.495252 Sr\n0.938629 0.263141 0.995252 Sr\n0.438629 0.736859 0.504748 Sr\n0.377576 0.792393 0.028864 Sn\n0.877576 0.207607 0.471136 Sn\n0.622424 0.207607 0.971136 Sn\n0.122424 0.792393 0.528864 Sn\n0.243977 0.678235 0.409807 Sn\n0.743977 0.321765 0.090193 Sn\n0.756023 0.321765 0.590193 Sn\n0.256023 0.678235 0.909807 Sn\n0.554657 0.995809 0.259458 As\n0.054657 0.004191 0.240542 As\n0.445343 0.004191 0.740542 As\n0.945343 0.995809 0.759458 As\n0.317383 0.976894 0.221948 As\n0.817383 0.023106 0.278052 As\n0.682617 0.023106 0.778052 As\n0.182617 0.976894 0.721948 As\n0.436634 0.490713 0.253427 As\n0.936634 0.509287 0.246573 As\n0.563366 0.509287 0.746573 As\n0.063366 0.490713 0.753427 As\n0.194476 0.473600 0.227136 As\n0.694476 0.526400 0.272864 As\n0.805524 0.526400 0.772864 As\n0.305524 0.473600 0.727136 As\n",
"nsites": 36,
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"elements": [
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"density": 4.825918311032379,
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"volume": 1101.034351228536,
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"formula_full": "Sr12 Sn8 As16",
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"energy": -155.82005034,
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"spacegroup": 14
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{
"id": "mp-1198214",
"created_at": "2022-09-04T14:40:41.796669Z",
"structure_string": "As12 H12 C6 Cl24\n1.0\n9.567522 7.973769 0.000000\n-9.567522 7.973769 0.000000\n0.000000 7.440515 8.912219\nAs H C Cl\n12 12 6 24\ndirect\n0.989731 0.726637 0.894177 As\n0.726637 0.989731 0.394177 As\n0.779510 0.418984 0.077915 As\n0.418984 0.779510 0.577915 As\n0.172501 0.241051 0.965214 As\n0.241051 0.172501 0.465214 As\n0.482921 0.449166 0.777555 As\n0.449166 0.482921 0.277555 As\n0.118028 0.817335 0.277695 As\n0.817335 0.118028 0.777695 As\n0.914262 0.510512 0.454031 As\n0.510512 0.914262 0.954031 As\n0.008660 0.518282 0.027409 H\n0.518282 0.008660 0.527409 H\n0.018001 0.545073 0.858018 H\n0.545073 0.018001 0.358018 H\n0.354129 0.212707 0.001857 H\n0.212707 0.354129 0.501857 H\n0.379076 0.217680 0.835322 H\n0.217680 0.379076 0.335322 H\n0.879571 0.687535 0.497145 H\n0.687535 0.879571 0.997145 H\n0.889103 0.716936 0.326951 H\n0.716936 0.889103 0.826951 H\n0.964562 0.544346 0.961260 C\n0.544346 0.964562 0.461260 C\n0.354745 0.264648 0.898494 C\n0.264648 0.354745 0.398494 C\n0.933869 0.690826 0.392398 C\n0.690826 0.933869 0.892398 C\n0.899268 0.747441 0.760843 Cl\n0.747441 0.899268 0.260843 Cl\n0.819848 0.682676 0.106285 Cl\n0.682676 0.819848 0.606285 Cl\n0.749698 0.332413 0.304195 Cl\n0.332413 0.749698 0.804195 Cl\n0.816198 0.264203 0.037728 Cl\n0.264203 0.816198 0.537728 Cl\n0.215460 0.411164 0.754529 Cl\n0.411164 0.215460 0.254529 Cl\n0.150792 0.331357 0.099139 Cl\n0.331357 0.150792 0.599139 Cl\n0.639000 0.412327 0.814278 Cl\n0.412327 0.639000 0.314278 Cl\n0.565970 0.475543 0.553009 Cl\n0.475543 0.565970 0.053009 Cl\n0.078061 0.970004 0.320145 Cl\n0.970004 0.078061 0.820145 Cl\n0.151434 0.905942 0.049176 Cl\n0.905942 0.151434 0.549176 Cl\n0.085197 0.560967 0.239110 Cl\n0.560967 0.085197 0.739110 Cl\n0.008246 0.492183 0.583961 Cl\n0.492183 0.008246 0.083961 Cl\n",
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"elements": [
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],
"chemical_system": "As-C-Cl-H",
"density": 2.2397056025416253,
"density_atomic": 0.03971136311661966,
"volume": 1359.8122996034951,
"volume_molar": 15.164779769243593,
"formula_full": "As12 H12 C6 Cl24",
"formula_reduced": "As2H2CCl4",
"formula_anonymous": "AB2C2D4",
"energy": -233.72617311,
"energy_per_atom": -4.328262465,
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"energy_uncorrected": -218.99017311,
"band_gap": 3.1959,
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"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:02.630000Z",
"spacegroup": 9
},
{
"id": "mp-570845",
"created_at": "2022-09-04T14:42:51.850482Z",
"structure_string": "Zn8 Ga24 Ni24\n1.0\n-5.730893 5.730893 5.730893\n5.730893 -5.730893 5.730893\n5.730893 5.730893 -5.730893\nZn Ga Ni\n8 24 24\ndirect\n0.000000 0.500000 0.500000 Zn\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.500000 Zn\n0.500000 0.500000 0.000000 Zn\n0.500000 0.000000 0.500000 Zn\n0.000000 0.500000 0.000000 Zn\n0.500000 0.000000 0.000000 Zn\n0.000000 0.000000 0.000000 Zn\n0.750000 0.511333 0.761333 Ga\n0.750000 0.238667 0.488667 Ga\n0.761333 0.750000 0.511333 Ga\n0.511333 0.250000 0.761333 Ga\n0.011333 0.250000 0.261333 Ga\n0.738667 0.988667 0.750000 Ga\n0.511333 0.761333 0.750000 Ga\n0.238667 0.250000 0.488667 Ga\n0.011333 0.261333 0.750000 Ga\n0.250000 0.761333 0.511333 Ga\n0.988667 0.738667 0.250000 Ga\n0.238667 0.488667 0.750000 Ga\n0.250000 0.261333 0.011333 Ga\n0.261333 0.750000 0.011333 Ga\n0.488667 0.750000 0.238667 Ga\n0.761333 0.511333 0.250000 Ga\n0.750000 0.738667 0.988667 Ga\n0.750000 0.011333 0.261333 Ga\n0.250000 0.988667 0.738667 Ga\n0.261333 0.011333 0.250000 Ga\n0.988667 0.750000 0.738667 Ga\n0.250000 0.488667 0.238667 Ga\n0.738667 0.250000 0.988667 Ga\n0.488667 0.238667 0.250000 Ga\n0.007990 0.015979 0.757990 Ni\n0.507990 0.750000 0.992010 Ni\n0.015979 0.757990 0.007990 Ni\n0.242010 0.992010 0.984021 Ni\n0.750000 0.992010 0.507990 Ni\n0.250000 0.742010 0.757990 Ni\n0.757990 0.007990 0.015979 Ni\n0.742010 0.757990 0.250000 Ni\n0.984021 0.242010 0.992010 Ni\n0.750000 0.257990 0.242010 Ni\n0.007990 0.492010 0.250000 Ni\n0.492010 0.250000 0.007990 Ni\n0.992010 0.984021 0.242010 Ni\n0.257990 0.515979 0.507990 Ni\n0.507990 0.257990 0.515979 Ni\n0.242010 0.750000 0.257990 Ni\n0.515979 0.507990 0.257990 Ni\n0.492010 0.742010 0.484021 Ni\n0.992010 0.507990 0.750000 Ni\n0.757990 0.250000 0.742010 Ni\n0.257990 0.242010 0.750000 Ni\n0.484021 0.492010 0.742010 Ni\n0.250000 0.007990 0.492010 Ni\n0.742010 0.484021 0.492010 Ni\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Zn",
"Ga",
"Ni"
],
"chemical_system": "Ga-Ni-Zn",
"density": 7.95169055816349,
"density_atomic": 0.07438084980244533,
"volume": 752.8819601918417,
"volume_molar": 8.096359178464263,
"formula_full": "Zn8 Ga24 Ni24",
"formula_reduced": "Zn(GaNi)3",
"formula_anonymous": "AB3C3",
"energy": -242.37914282,
"energy_per_atom": -4.3281989789285715,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -242.37914282,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0029023,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:00.960000Z",
"spacegroup": 230
}
]
}