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{
"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",
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{
"id": "mp-24547",
"created_at": "2022-09-04T14:48:30.034427Z",
"structure_string": "Zn2 H4 Se4 O16\n1.0\n8.782132 0.000000 0.000000\n0.000000 5.165897 0.000000\n0.000000 4.172510 7.452841\nZn H Se O\n2 4 4 16\ndirect\n0.000000 0.000000 0.000000 Zn\n0.500000 0.000000 0.500000 Zn\n0.990647 0.424289 0.353397 H\n0.490647 0.575711 0.146603 H\n0.009353 0.575711 0.646603 H\n0.509353 0.424289 0.853397 H\n0.816237 0.667399 0.787766 Se\n0.316237 0.332601 0.712234 Se\n0.683763 0.667399 0.287766 Se\n0.183763 0.332601 0.212234 Se\n0.087965 0.304210 0.399801 O\n0.587965 0.695790 0.100199 O\n0.355671 0.656551 0.533446 O\n0.855671 0.343449 0.966554 O\n0.644329 0.343449 0.466554 O\n0.144329 0.656551 0.033446 O\n0.363289 0.043560 0.688930 O\n0.863289 0.956440 0.811070 O\n0.636711 0.956440 0.311070 O\n0.136711 0.043560 0.188930 O\n0.133567 0.316622 0.771062 O\n0.633567 0.683378 0.728938 O\n0.866433 0.683378 0.228938 O\n0.366433 0.316622 0.271062 O\n0.412035 0.304210 0.899801 O\n0.912035 0.695790 0.600199 O\n",
"nsites": 26,
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"elements": [
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"O"
],
"chemical_system": "H-O-Se-Zn",
"density": 3.4705989965746022,
"density_atomic": 0.07689636112592345,
"volume": 338.11742999676,
"volume_molar": 7.831502910961288,
"formula_full": "Zn2 H4 Se4 O16",
"formula_reduced": "ZnH2(SeO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -141.20784275,
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"energy_uncorrected": -130.21584275,
"band_gap": 2.7465,
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"updated_at": "2021-11-28T01:39:51.721000Z",
"spacegroup": 14
},
{
"id": "mp-1213367",
"created_at": "2022-09-04T14:48:23.640181Z",
"structure_string": "Cs4 Ho8 Cl28\n1.0\n7.060158 0.000000 0.000000\n0.000000 12.721050 0.000000\n0.000000 0.000000 13.835047\nCs Ho Cl\n4 8 28\ndirect\n0.250000 0.804971 0.041200 Cs\n0.750000 0.195029 0.958800 Cs\n0.750000 0.304971 0.458800 Cs\n0.250000 0.695029 0.541200 Cs\n0.250000 0.459977 0.238294 Ho\n0.750000 0.540023 0.761706 Ho\n0.750000 0.959977 0.261706 Ho\n0.250000 0.040023 0.738294 Ho\n0.250000 0.156923 0.250217 Ho\n0.750000 0.843077 0.749783 Ho\n0.750000 0.656923 0.249783 Ho\n0.250000 0.343077 0.750217 Ho\n0.014659 0.306466 0.177099 Cl\n0.985341 0.693534 0.822901 Cl\n0.985341 0.806466 0.322901 Cl\n0.514659 0.693534 0.822901 Cl\n0.014659 0.193534 0.677099 Cl\n0.485341 0.306466 0.177099 Cl\n0.485341 0.193534 0.677099 Cl\n0.514659 0.806466 0.322901 Cl\n0.009155 0.575739 0.126723 Cl\n0.990845 0.424261 0.873277 Cl\n0.990845 0.075739 0.373277 Cl\n0.509155 0.424261 0.873277 Cl\n0.009155 0.924261 0.626723 Cl\n0.490845 0.575739 0.126723 Cl\n0.490845 0.924261 0.626723 Cl\n0.509155 0.075739 0.373277 Cl\n0.010305 0.039970 0.137056 Cl\n0.989695 0.960030 0.862944 Cl\n0.989695 0.539970 0.362944 Cl\n0.510305 0.960030 0.862944 Cl\n0.010305 0.460030 0.637056 Cl\n0.489695 0.039970 0.137056 Cl\n0.489695 0.460030 0.637056 Cl\n0.510305 0.539970 0.362944 Cl\n0.250000 0.312068 0.387384 Cl\n0.750000 0.687932 0.612616 Cl\n0.750000 0.812068 0.112616 Cl\n0.250000 0.187932 0.887384 Cl\n",
"nsites": 40,
"nelements": 3,
"elements": [
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"Ho",
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],
"chemical_system": "Cl-Cs-Ho",
"density": 3.8003381677610757,
"density_atomic": 0.03219155625795625,
"volume": 1242.561859373104,
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"formula_full": "Cs4 Ho8 Cl28",
"formula_reduced": "CsHo2Cl7",
"formula_anonymous": "AB2C7",
"energy": -199.81472709,
"energy_per_atom": -4.99536817725,
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"total_magnetization": 1e-07,
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"updated_at": "2021-11-28T01:39:06.331000Z",
"spacegroup": 62
},
{
"id": "mp-690672",
"created_at": "2022-09-04T14:48:30.368366Z",
"structure_string": "K3 Na1 Fe1 Cl6\n1.0\n6.904563 4.470276 0.000000\n-6.904563 4.470276 0.000000\n0.000000 0.666735 6.199256\nK Na Fe Cl\n3 1 1 6\ndirect\n0.500000 0.500000 0.000000 K\n0.000000 0.500000 0.000000 K\n0.500000 0.000000 0.000000 K\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Fe\n0.250566 0.508959 0.328042 Cl\n0.233302 0.233302 0.752273 Cl\n0.508959 0.250566 0.328042 Cl\n0.749434 0.491041 0.671958 Cl\n0.766698 0.766698 0.247727 Cl\n0.491041 0.749434 0.671958 Cl\n",
"nsites": 11,
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"elements": [
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"Na",
"Fe",
"Cl"
],
"chemical_system": "Cl-Fe-K-Na",
"density": 1.774069063373131,
"density_atomic": 0.02874435606814389,
"volume": 382.68382057063434,
"volume_molar": 20.95068940046312,
"formula_full": "K3 Na1 Fe1 Cl6",
"formula_reduced": "K3NaFeCl6",
"formula_anonymous": "ABC3D6",
"energy": -42.02528194,
"energy_per_atom": -3.8204801763636365,
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"updated_at": "2021-11-28T01:39:48.075000Z",
"spacegroup": 12
},
{
"id": "mp-1114041",
"created_at": "2022-09-04T14:48:30.435197Z",
"structure_string": "K1 Rb2 Er1 Cl6\n1.0\n0.000000 5.608681 5.608681\n5.608681 0.000000 5.608681\n5.608681 5.608681 0.000000\nK Rb Er Cl\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 K\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Er\n0.767242 0.232758 0.232758 Cl\n0.232758 0.232758 0.767242 Cl\n0.232758 0.767242 0.767242 Cl\n0.232758 0.767242 0.232758 Cl\n0.767242 0.232758 0.767242 Cl\n0.767242 0.767242 0.232758 Cl\n",
"nsites": 10,
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"elements": [
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"Rb",
"Er",
"Cl"
],
"chemical_system": "Cl-Er-K-Rb",
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"density_atomic": 0.028339212982932783,
"volume": 352.8679503563657,
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"formula_full": "K1 Rb2 Er1 Cl6",
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"formula_anonymous": "ABC2D6",
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"updated_at": "2021-11-28T01:39:57.533000Z",
"spacegroup": 225
},
{
"id": "mp-1183892",
"created_at": "2022-09-04T14:48:28.607896Z",
"structure_string": "Eu2 Cl4\n1.0\n6.719512 0.000000 0.000000\n0.000000 6.719512 0.000000\n0.000000 0.000000 4.425397\nEu Cl\n2 4\ndirect\n0.000000 0.000000 0.000000 Eu\n0.500000 0.500000 0.500000 Eu\n0.303888 0.303888 0.000000 Cl\n0.696112 0.696112 0.000000 Cl\n0.196112 0.803888 0.500000 Cl\n0.803888 0.196112 0.500000 Cl\n",
"nsites": 6,
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"elements": [
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"density": 3.7042731301581013,
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"volume": 199.8148239988699,
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"formula_full": "Eu2 Cl4",
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"formula_anonymous": "AB2",
"energy": -44.58163304,
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"updated_at": "2021-11-28T01:39:43.215000Z",
"spacegroup": 136
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{
"id": "mp-1031488",
"created_at": "2022-09-04T14:48:29.559371Z",
"structure_string": "Mg6 Nb1 Sn1 O8\n1.0\n9.041703 0.000000 0.000000\n0.000000 4.502171 0.000000\n0.000000 0.000000 4.502171\nMg Nb Sn O\n6 1 1 8\ndirect\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.254364 0.000000 0.500000 Mg\n0.745636 -0.000000 0.500000 Mg\n0.254364 0.500000 0.000000 Mg\n0.745636 0.500000 -0.000000 Mg\n0.500000 0.000000 0.000000 Nb\n0.000000 0.000000 0.000000 Sn\n0.259125 -0.000000 0.000000 O\n0.740875 0.000000 -0.000000 O\n0.249728 0.500000 0.500000 O\n0.750272 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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"formula_full": "Mg6 Nb1 Sn1 O8",
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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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"formula_full": "K4 Gd4 H8 C8 S4 O36",
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{
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