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{
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{
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"structure_string": "Zn2 Ir4 O8\n1.0\n0.000000 4.374684 4.374684\n4.374684 0.000000 4.374684\n4.374684 4.374684 0.000000\nZn Ir O\n2 4 8\ndirect\n0.250000 0.250000 0.250000 Zn\n0.000000 0.000000 0.000000 Zn\n0.625000 0.625000 0.125000 Ir\n0.625000 0.125000 0.625000 Ir\n0.125000 0.625000 0.625000 Ir\n0.625000 0.625000 0.625000 Ir\n0.863562 0.863562 0.409314 O\n0.863562 0.409314 0.863562 O\n0.409314 0.863562 0.863562 O\n0.863562 0.863562 0.863562 O\n0.386438 0.386438 0.840686 O\n0.386438 0.840686 0.386438 O\n0.840686 0.386438 0.386438 O\n0.386438 0.386438 0.386438 O\n",
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{
"id": "mp-1078366",
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"structure_string": "Bi4 S4 O2\n1.0\n3.978733 0.000000 0.000000\n0.000000 3.978733 0.000000\n0.000000 0.000000 14.232676\nBi S O\n4 4 2\ndirect\n0.000000 0.500000 0.866318 Bi\n0.500000 0.000000 0.133682 Bi\n0.500000 0.000000 0.589510 Bi\n0.000000 0.500000 0.410490 Bi\n0.500000 0.000000 0.894267 S\n0.000000 0.500000 0.105733 S\n0.000000 0.500000 0.687915 S\n0.500000 0.000000 0.312085 S\n0.000000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n",
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{
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"created_at": "2022-09-04T14:48:17.282024Z",
"structure_string": "Cr1 C1\n1.0\n1.353478 -2.344292 0.000000\n1.353478 2.344292 0.000000\n0.000000 0.000000 2.621571\nCr C\n1 1\ndirect\n0.666667 0.333333 0.000000 Cr\n0.000000 0.000000 0.500000 C\n",
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"spacegroup": 187
},
{
"id": "mp-999124",
"created_at": "2022-09-04T14:41:28.036314Z",
"structure_string": "Tb2 Pd2\n1.0\n1.861000 -5.296447 0.000000\n1.861000 5.296447 0.000000\n0.000000 0.000000 4.630288\nTb Pd\n2 2\ndirect\n0.862978 0.137022 0.750000 Tb\n0.137022 0.862978 0.250000 Tb\n0.585572 0.414428 0.750000 Pd\n0.414428 0.585572 0.250000 Pd\n",
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{
"id": "mp-1192061",
"created_at": "2022-09-04T14:46:28.476610Z",
"structure_string": "Li4 Al4 H16\n1.0\n5.402674 0.000000 0.000000\n0.000000 6.551090 0.000000\n0.000000 0.000000 6.776395\nLi Al H\n4 4 16\ndirect\n0.250000 0.246012 0.752945 Li\n0.250000 0.746012 0.747055 Li\n0.750000 0.753988 0.247055 Li\n0.750000 0.253988 0.252945 Li\n0.250000 0.508857 0.173079 Al\n0.250000 0.008857 0.326921 Al\n0.750000 0.491143 0.826921 Al\n0.750000 0.991143 0.673079 Al\n0.250000 0.302919 0.036258 H\n0.250000 0.802919 0.463742 H\n0.750000 0.697081 0.963742 H\n0.750000 0.197081 0.536258 H\n0.250000 0.712173 0.033886 H\n0.250000 0.212173 0.466114 H\n0.750000 0.287827 0.966114 H\n0.750000 0.787827 0.533886 H\n0.014743 0.492664 0.708345 H\n0.485257 0.992664 0.791655 H\n0.514743 0.507336 0.291655 H\n0.985257 0.007336 0.208345 H\n0.985257 0.507336 0.291655 H\n0.514743 0.007336 0.208345 H\n0.485257 0.492664 0.708345 H\n0.014743 0.992664 0.791655 H\n",
"nsites": 24,
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"volume": 239.83968328736395,
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{
"id": "mp-1220818",
"created_at": "2022-09-04T14:41:18.929021Z",
"structure_string": "Na1 Bi1 W2 O8\n1.0\n-2.681080 2.681080 5.801240\n2.681080 -2.681080 5.801240\n2.681080 2.681080 -5.801240\nNa Bi W O\n1 1 2 8\ndirect\n0.500000 0.500000 0.000000 Na\n0.250000 0.750000 0.500000 Bi\n0.000000 0.000000 0.000000 W\n0.750000 0.250000 0.500000 W\n0.671039 0.060037 0.907350 O\n0.152687 0.763690 0.092650 O\n0.508425 0.922970 0.099568 O\n0.823402 0.408858 0.900432 O\n0.077030 0.176598 0.585456 O\n0.591142 0.491575 0.414544 O\n0.236310 0.328961 0.388997 O\n0.939963 0.847313 0.611003 O\n",
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"formula_full": "Na1 Bi1 W2 O8",
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{
"id": "mp-1192625",
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"structure_string": "Sr6 Cu16 Sn8\n1.0\n4.690757 -8.124630 0.000000\n4.690757 8.124630 0.000000\n0.000000 0.000000 7.975978\nSr Cu Sn\n6 16 8\ndirect\n0.474411 0.948822 0.499438 Sr\n0.051178 0.525589 0.499438 Sr\n0.474411 0.525589 0.499438 Sr\n0.525589 0.051178 0.999438 Sr\n0.948822 0.474411 0.999438 Sr\n0.525589 0.474411 0.999438 Sr\n0.839028 0.678057 0.672677 Cu\n0.321943 0.160972 0.672677 Cu\n0.839028 0.160972 0.672677 Cu\n0.160972 0.321943 0.172677 Cu\n0.678057 0.839028 0.172677 Cu\n0.160972 0.839028 0.172677 Cu\n0.902044 0.804087 0.979680 Cu\n0.195913 0.097956 0.979680 Cu\n0.902044 0.097956 0.979680 Cu\n0.097956 0.195913 0.479680 Cu\n0.804087 0.902044 0.479680 Cu\n0.097956 0.902044 0.479680 Cu\n0.666667 0.333333 0.335215 Cu\n0.333333 0.666667 0.835215 Cu\n0.000000 0.000000 0.226352 Cu\n0.000000 0.000000 0.726352 Cu\n0.834602 0.669204 0.294694 Sn\n0.330796 0.165398 0.294694 Sn\n0.834602 0.165398 0.294694 Sn\n0.165398 0.330796 0.794694 Sn\n0.669204 0.834602 0.794694 Sn\n0.165398 0.834602 0.794694 Sn\n0.666667 0.333333 0.681684 Sn\n0.333333 0.666667 0.181684 Sn\n",
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{
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"structure_string": "Sm1 H3 C3 O6\n1.0\n3.352920 -5.308476 0.000000\n3.352920 5.308476 0.000000\n-5.051671 0.000000 3.728619\nSm H C O\n1 3 3 6\ndirect\n0.841006 0.841006 0.841006 Sm\n0.466382 0.982503 0.466383 H\n0.466382 0.466383 0.982503 H\n0.982503 0.466382 0.466382 H\n0.687983 0.227660 0.227660 C\n0.227660 0.687983 0.227660 C\n0.227660 0.227660 0.687983 C\n0.249408 0.503259 0.249408 O\n0.556128 0.954493 0.954493 O\n0.954493 0.954493 0.556128 O\n0.503259 0.249408 0.249408 O\n0.249408 0.249408 0.503259 O\n0.954493 0.556128 0.954493 O\n",
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{
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{
"id": "mp-561058",
"created_at": "2022-09-04T14:42:41.929865Z",
"structure_string": "Na12 Ga4 P8 O32\n1.0\n8.980740 0.000000 0.000000\n0.353483 9.002018 0.000000\n3.060399 0.004043 8.861918\nNa Ga P O\n12 4 8 32\ndirect\n0.654923 0.750130 0.870842 Na\n0.308036 0.907922 0.069102 Na\n0.049528 0.582127 0.817227 Na\n0.691964 0.092078 0.930898 Na\n0.100792 0.700622 0.412231 Na\n0.350666 0.761111 0.677286 Na\n0.345077 0.249870 0.129158 Na\n0.926611 0.836402 0.108156 Na\n0.073389 0.163598 0.891844 Na\n0.950472 0.417873 0.182773 Na\n0.899208 0.299378 0.587769 Na\n0.649334 0.238889 0.322714 Na\n0.479057 0.581631 0.245680 Ga\n0.748035 0.920081 0.488888 Ga\n0.520943 0.418369 0.754320 Ga\n0.251965 0.079919 0.511112 Ga\n0.030638 0.091478 0.289485 P\n0.278260 0.590790 0.016072 P\n0.534375 0.926222 0.265981 P\n0.465625 0.073778 0.734019 P\n0.715248 0.586327 0.453611 P\n0.721740 0.409210 0.983928 P\n0.969362 0.908522 0.710515 P\n0.284752 0.413673 0.546389 P\n0.961996 0.935411 0.356947 O\n0.904557 0.925742 0.883193 O\n0.554064 0.417254 0.114696 O\n0.095937 0.784704 0.652842 O\n0.302309 0.526050 0.412641 O\n0.889076 0.604740 0.365983 O\n0.697691 0.473950 0.587359 O\n0.368445 0.481308 0.650544 O\n0.633663 0.738751 0.523380 O\n0.445936 0.582746 0.885304 O\n0.095443 0.074258 0.116807 O\n0.430950 0.230227 0.810844 O\n0.312648 0.656219 0.156749 O\n0.614304 0.084821 0.588943 O\n0.493128 0.958222 0.844212 O\n0.506872 0.041778 0.155788 O\n0.208884 0.436996 0.045416 O\n0.316323 0.033276 0.694427 O\n0.110924 0.395260 0.634017 O\n0.827808 0.293106 0.030390 O\n0.172192 0.706894 0.969610 O\n0.385696 0.915179 0.411057 O\n0.366337 0.261249 0.476620 O\n0.631555 0.518692 0.349456 O\n0.823682 0.878069 0.659113 O\n0.687352 0.343781 0.843251 O\n0.683677 0.966724 0.305573 O\n0.038004 0.064589 0.643053 O\n0.904063 0.215296 0.347158 O\n0.569050 0.769773 0.189156 O\n0.791116 0.563004 0.954584 O\n0.176318 0.121931 0.340887 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Na",
"Ga",
"P",
"O"
],
"chemical_system": "Ga-Na-O-P",
"density": 3.046794884525674,
"density_atomic": 0.07816427418312943,
"volume": 716.439838855265,
"volume_molar": 7.704467063675219,
"formula_full": "Na12 Ga4 P8 O32",
"formula_reduced": "Na3Ga(PO4)2",
"formula_anonymous": "AB2C3D8",
"energy": -374.50023062,
"energy_per_atom": -6.687504118214286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -352.51623062,
"band_gap": 4.1368,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001801,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:48.976000Z",
"spacegroup": 2
},
{
"id": "mp-1206568",
"created_at": "2022-09-04T14:46:58.887790Z",
"structure_string": "Cs2 Pd1 Cl6\n1.0\n0.000000 5.262598 5.262598\n5.262598 0.000000 5.262598\n5.262598 5.262598 0.000000\nCs Pd Cl\n2 1 6\ndirect\n0.250000 0.250000 0.250000 Cs\n0.750000 0.750000 0.750000 Cs\n0.000000 0.000000 0.000000 Pd\n0.775983 0.224017 0.224017 Cl\n0.224017 0.775983 0.775983 Cl\n0.224017 0.775983 0.224017 Cl\n0.775983 0.224017 0.775983 Cl\n0.224017 0.224017 0.775983 Cl\n0.775983 0.775983 0.224017 Cl\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Cs",
"Pd",
"Cl"
],
"chemical_system": "Cl-Cs-Pd",
"density": 3.332241311178606,
"density_atomic": 0.030875352511816084,
"volume": 291.4946476013731,
"volume_molar": 19.504686651578503,
"formula_full": "Cs2 Pd1 Cl6",
"formula_reduced": "Cs2PdCl6",
"formula_anonymous": "AB2C6",
"energy": -32.46325162,
"energy_per_atom": -3.607027957777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.77925162,
"band_gap": 1.3617,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001801,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.588000Z",
"spacegroup": 225
}
]
}