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{
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{
"id": "mp-3378",
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{
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"structure_string": "Co8 Si4 O16\n1.0\n-2.911564 4.187195 5.811098\n2.911564 -4.187195 5.811098\n2.911564 4.187195 -5.811098\nCo Si O\n8 4 16\ndirect\n0.126528 0.126528 0.500000 Co\n0.873472 0.373472 0.000000 Co\n0.873472 0.873472 0.500000 Co\n0.126528 0.626528 0.000000 Co\n0.724061 0.750000 0.974061 Co\n0.275939 0.250000 0.025939 Co\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.000000 Co\n0.495527 0.878565 0.616962 Si\n0.504473 0.121435 0.383038 Si\n0.238397 0.621435 0.616962 Si\n0.761603 0.378565 0.383038 Si\n0.130826 0.387559 0.272339 O\n0.869174 0.141513 0.256732 O\n0.384780 0.112441 0.743268 O\n0.615220 0.358487 0.727661 O\n0.869174 0.612441 0.727661 O\n0.130826 0.858487 0.743268 O\n0.615220 0.887559 0.256732 O\n0.384780 0.641513 0.272339 O\n0.266922 0.012899 0.254023 O\n0.733078 0.987101 0.745977 O\n0.741125 0.487101 0.254023 O\n0.258875 0.512899 0.745977 O\n0.031232 0.250000 0.781232 O\n0.968768 0.750000 0.218768 O\n0.533067 0.250000 0.283067 O\n0.466933 0.750000 0.716933 O\n",
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"formula_full": "Co8 Si4 O16",
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"formula_anonymous": "AB2C4",
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"spacegroup": 74
},
{
"id": "mp-1103938",
"created_at": "2022-09-04T14:42:14.692452Z",
"structure_string": "Sc1 Fe6 Sn6\n1.0\n2.689304 -4.658012 0.000000\n2.689304 4.658012 0.000000\n0.000000 0.000000 8.913453\nSc Fe Sn\n1 6 6\ndirect\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.754507 Fe\n0.500000 0.000000 0.754507 Fe\n0.000000 0.500000 0.754507 Fe\n0.500000 0.500000 0.245493 Fe\n0.500000 0.000000 0.245493 Fe\n0.000000 0.500000 0.245493 Fe\n0.666667 0.333333 0.000000 Sn\n0.333333 0.666667 0.000000 Sn\n0.666667 0.333333 0.500000 Sn\n0.333333 0.666667 0.500000 Sn\n0.000000 0.000000 0.666671 Sn\n0.000000 0.000000 0.333329 Sn\n",
"nsites": 13,
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"elements": [
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"volume": 223.31426976296436,
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"formula_full": "Sc1 Fe6 Sn6",
"formula_reduced": "Sc(FeSn)6",
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"energy": -82.49439392,
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},
{
"id": "mp-1025352",
"created_at": "2022-09-04T14:42:14.694995Z",
"structure_string": "Ce2 C1 N2 O2\n1.0\n1.958676 -3.392526 0.000000\n1.958676 3.392526 0.000000\n0.000000 0.000000 8.361166\nCe C N O\n2 1 2 2\ndirect\n0.333333 0.666667 0.321991 Ce\n0.666667 0.333333 0.678009 Ce\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.147966 N\n0.000000 0.000000 0.852034 N\n0.333333 0.666667 0.604844 O\n0.666667 0.333333 0.395156 O\n",
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"formula_full": "Ce2 C1 N2 O2",
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"spacegroup": 164
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{
"id": "mp-1223208",
"created_at": "2022-09-04T14:42:14.744607Z",
"structure_string": "La2 Mg1 Zr1 O6\n1.0\n0.000000 4.059447 4.059447\n4.059447 0.000000 4.059447\n4.059447 4.059447 0.000000\nLa Mg Zr O\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 La\n0.250000 0.250000 0.250000 La\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Zr\n0.254135 0.745865 0.745865 O\n0.745865 0.254135 0.254135 O\n0.745865 0.745865 0.254135 O\n0.254135 0.254135 0.745865 O\n0.745865 0.254135 0.745865 O\n0.254135 0.745865 0.254135 O\n",
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"O"
],
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"density": 6.073316919720186,
"density_atomic": 0.074742802431726,
"volume": 133.792146864369,
"volume_molar": 8.057151409998228,
"formula_full": "La2 Mg1 Zr1 O6",
"formula_reduced": "La2MgZrO6",
"formula_anonymous": "ABC2D6",
"energy": -84.86775824999998,
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"updated_at": "2021-11-28T01:35:41.520000Z",
"spacegroup": 225
},
{
"id": "mp-1187993",
"created_at": "2022-09-04T14:42:21.684438Z",
"structure_string": "Zn6 Co2\n1.0\n2.660961 -4.608920 0.000000\n2.660961 4.608920 0.000000\n0.000000 0.000000 4.276723\nZn Co\n6 2\ndirect\n0.171050 0.342101 0.250000 Zn\n0.657899 0.828950 0.250000 Zn\n0.171050 0.828950 0.250000 Zn\n0.828950 0.657899 0.750000 Zn\n0.342101 0.171050 0.750000 Zn\n0.828950 0.171050 0.750000 Zn\n0.333333 0.666667 0.750000 Co\n0.666667 0.333333 0.250000 Co\n",
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"elements": [
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"density": 8.078174332504346,
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"volume": 104.90079926448432,
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"formula_full": "Zn6 Co2",
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"updated_at": "2021-11-28T01:35:45.257000Z",
"spacegroup": 194
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{
"id": "mp-618375",
"created_at": "2022-09-04T14:42:14.660859Z",
"structure_string": "Ag16 Te4 N8 O24\n1.0\n9.535114 0.000000 0.000000\n0.000000 9.535114 0.000000\n0.000000 0.000000 9.535114\nAg Te N O\n16 4 8 24\ndirect\n0.492688 0.630961 0.744691 Ag\n0.130961 0.755309 0.507312 Ag\n0.255309 0.992688 0.869039 Ag\n0.992688 0.869039 0.255309 Ag\n0.007312 0.369039 0.244691 Ag\n0.244691 0.007312 0.369039 Ag\n0.369039 0.244691 0.007312 Ag\n0.012735 0.512735 0.987265 Ag\n0.512735 0.987265 0.012735 Ag\n0.630961 0.744691 0.492688 Ag\n0.507312 0.130961 0.755309 Ag\n0.869039 0.255309 0.992688 Ag\n0.487265 0.487265 0.487265 Ag\n0.744691 0.492688 0.630961 Ag\n0.755309 0.507312 0.130961 Ag\n0.987265 0.012735 0.512735 Ag\n0.895933 0.604067 0.395933 Te\n0.104067 0.104067 0.104067 Te\n0.395933 0.895933 0.604067 Te\n0.604067 0.395933 0.895933 Te\n0.192869 0.692869 0.807131 N\n0.280197 0.719803 0.219803 N\n0.807131 0.192869 0.692869 N\n0.692869 0.807131 0.192869 N\n0.219803 0.280197 0.719803 N\n0.780197 0.780197 0.780197 N\n0.307131 0.307131 0.307131 N\n0.719803 0.219803 0.280197 N\n0.315518 0.653957 0.330389 O\n0.297515 0.676024 0.888214 O\n0.676024 0.888214 0.297515 O\n0.830389 0.184482 0.346043 O\n0.153957 0.169611 0.684482 O\n0.797515 0.823976 0.111786 O\n0.184482 0.346043 0.830389 O\n0.815518 0.846043 0.669611 O\n0.388214 0.202485 0.323976 O\n0.346043 0.830389 0.184482 O\n0.330389 0.315518 0.653957 O\n0.611786 0.702485 0.176024 O\n0.888214 0.297515 0.676024 O\n0.669611 0.815518 0.846043 O\n0.846043 0.669611 0.815518 O\n0.111786 0.797515 0.823976 O\n0.202485 0.323976 0.388214 O\n0.684482 0.153957 0.169611 O\n0.176024 0.611786 0.702485 O\n0.823976 0.111786 0.797515 O\n0.323976 0.388214 0.202485 O\n0.702485 0.176024 0.611786 O\n0.653957 0.330389 0.315518 O\n0.169611 0.684482 0.153957 O\n",
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"formula_full": "Ag16 Te4 N8 O24",
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"spacegroup": 198
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{
"id": "mp-1188293",
"created_at": "2022-09-04T14:42:14.757260Z",
"structure_string": "Er6 Mn6 Ga6\n1.0\n0.000000 0.000000 -7.104267\n-4.004391 6.123225 -3.552134\n4.004391 6.123225 -3.552134\nEr Mn Ga\n6 6 6\ndirect\n0.912876 0.044016 0.544016 Er\n0.500909 0.955984 0.455984 Er\n0.090436 0.249932 0.749932 Er\n0.090300 0.750068 0.250068 Er\n0.501860 0.458523 0.958523 Er\n0.918907 0.541477 0.041477 Er\n0.269623 0.116623 0.119717 Mn\n0.505964 0.883377 0.880283 Mn\n0.269623 0.619717 0.616623 Mn\n0.505964 0.380283 0.383377 Mn\n0.737498 0.500000 0.500000 Mn\n0.737498 0.000000 0.000000 Mn\n0.168471 0.333944 0.335215 Ga\n0.837630 0.666056 0.664785 Ga\n0.168471 0.835215 0.833944 Ga\n0.837630 0.164785 0.166056 Ga\n0.501713 0.252458 0.752458 Ga\n0.506629 0.747542 0.247542 Ga\n",
"nsites": 18,
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],
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"density": 8.348304852082846,
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"volume": 348.390228412794,
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"formula_full": "Er6 Mn6 Ga6",
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{
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"created_at": "2022-09-04T14:42:14.761567Z",
"structure_string": "Mn2 Cd4 S6\n1.0\n2.066801 7.592826 0.000000\n-2.066801 7.592826 0.000000\n0.000000 2.557038 9.466937\nMn Cd S\n2 4 6\ndirect\n0.904522 0.904522 0.568128 Mn\n0.568661 0.568661 0.239520 Mn\n0.847977 0.847977 0.182191 Cd\n0.512128 0.512128 0.847332 Cd\n0.179931 0.179931 0.510414 Cd\n0.237832 0.237832 0.902726 Cd\n0.715890 0.715890 0.064475 S\n0.389651 0.389651 0.708972 S\n0.050749 0.050749 0.383232 S\n0.110540 0.110540 0.776672 S\n0.782805 0.782805 0.450434 S\n0.449603 0.449603 0.115905 S\n",
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"volume": 297.12664093809207,
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"formula_full": "Mn2 Cd4 S6",
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{
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"structure_string": "Ca3 Ni2 W2 O12\n1.0\n9.805416 0.000000 0.000000\n0.000000 5.192226 0.000000\n0.000000 0.016337 5.627619\nCa Ni W O\n3 2 2 12\ndirect\n0.682954 0.000000 0.000000 Ca\n0.167977 0.500000 0.500000 Ca\n0.316140 0.000000 0.000000 Ca\n0.006971 0.000000 0.000000 Ni\n0.498400 0.500000 0.500000 Ni\n0.987188 0.500000 0.000000 W\n0.506601 0.000000 0.500000 W\n0.499518 0.199383 0.211682 O\n0.868897 0.236084 0.121073 O\n0.868897 0.763916 0.878927 O\n0.364602 0.747770 0.378888 O\n0.014238 0.292314 0.728661 O\n0.134817 0.250019 0.131147 O\n0.499518 0.800617 0.788318 O\n0.364602 0.252230 0.621112 O\n0.014238 0.707686 0.271339 O\n0.627980 0.754039 0.368131 O\n0.134817 0.749981 0.868853 O\n0.627980 0.245961 0.631869 O\n",
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{
"id": "mp-1194969",
"created_at": "2022-09-04T14:42:14.791694Z",
"structure_string": "H32 Pb4 C20 S8 I4 N4\n1.0\n4.987070 0.000000 0.000000\n0.000000 11.459908 0.000000\n-1.725575 0.000000 20.618493\nH Pb C S I N\n32 4 20 8 4 4\ndirect\n0.080728 0.469805 0.570196 H\n0.919272 0.969805 0.929804 H\n0.919272 0.530195 0.429804 H\n0.080728 0.030195 0.070196 H\n0.804335 0.568416 0.563571 H\n0.195665 0.068416 0.936429 H\n0.195665 0.431584 0.436429 H\n0.804335 0.931584 0.063571 H\n0.122847 0.694140 0.622895 H\n0.877153 0.194140 0.877105 H\n0.877153 0.305860 0.377105 H\n0.122847 0.805860 0.122895 H\n0.307941 0.573738 0.657480 H\n0.692059 0.073738 0.842520 H\n0.692059 0.426262 0.342520 H\n0.307941 0.926262 0.157480 H\n0.782148 0.675583 0.698585 H\n0.217852 0.175583 0.801415 H\n0.217852 0.324417 0.301415 H\n0.782148 0.824417 0.198585 H\n0.069972 0.632190 0.749290 H\n0.930028 0.132190 0.750710 H\n0.930028 0.367810 0.250710 H\n0.069972 0.867810 0.249290 H\n0.962917 0.427554 0.736689 H\n0.037083 0.927554 0.763311 H\n0.037083 0.572446 0.263311 H\n0.962917 0.072446 0.236689 H\n0.631002 0.484831 0.728858 H\n0.368998 0.984831 0.771142 H\n0.368998 0.515169 0.271142 H\n0.631002 0.015169 0.228858 H\n0.278966 0.145474 0.564033 Pb\n0.721034 0.645474 0.935967 Pb\n0.721034 0.854526 0.435967 Pb\n0.278966 0.354526 0.064033 Pb\n0.654761 0.355010 0.619695 C\n0.345239 0.855010 0.880305 C\n0.345239 0.644990 0.380305 C\n0.654761 0.144990 0.119695 C\n0.948907 0.523215 0.598169 C\n0.051093 0.023215 0.901831 C\n0.051093 0.476785 0.401831 C\n0.948907 0.976785 0.098169 C\n0.104615 0.607637 0.644736 C\n0.895385 0.107637 0.855264 C\n0.895385 0.392363 0.355264 C\n0.104615 0.892363 0.144736 C\n0.943928 0.610461 0.704876 C\n0.056072 0.110461 0.795124 C\n0.056072 0.389539 0.295124 C\n0.943928 0.889539 0.204876 C\n0.826700 0.487798 0.708325 C\n0.173300 0.987798 0.791675 C\n0.173300 0.512202 0.291675 C\n0.826700 0.012202 0.208325 C\n0.659343 0.311845 0.539125 S\n0.340657 0.811845 0.960875 S\n0.340657 0.688155 0.460875 S\n0.659343 0.188155 0.039125 S\n0.468177 0.279368 0.672230 S\n0.531823 0.779368 0.827770 S\n0.531823 0.720632 0.327770 S\n0.468177 0.220632 0.172230 S\n0.662754 0.942359 0.598946 I\n0.337246 0.442359 0.901054 I\n0.337246 0.057641 0.401054 I\n0.662754 0.557641 0.098946 I\n0.797784 0.447760 0.640302 N\n0.202216 0.947760 0.859698 N\n0.202216 0.552240 0.359698 N\n0.797784 0.052240 0.140302 N\n",
"nsites": 72,
"nelements": 6,
"elements": [
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"Pb",
"C",
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"I",
"N"
],
"chemical_system": "C-H-I-N-Pb-S",
"density": 2.7076390790404004,
"density_atomic": 0.06110109333288847,
"volume": 1178.3749859880993,
"volume_molar": 9.856027824560226,
"formula_full": "H32 Pb4 C20 S8 I4 N4",
"formula_reduced": "H8PbC5S2IN",
"formula_anonymous": "ABCD2E5F8",
"energy": -398.90286034,
"energy_per_atom": -5.540317504722222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -391.91886034,
"band_gap": 2.9546,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1335569,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:44.870000Z",
"spacegroup": 14
},
{
"id": "mp-6425",
"created_at": "2022-09-04T14:42:14.800620Z",
"structure_string": "Li6 In4 P6 O24\n1.0\n8.243439 -4.325688 0.000000\n8.243439 4.325688 0.000000\n5.973563 0.000000 7.140196\nLi In P O\n6 4 6 24\ndirect\n0.664176 0.927516 0.267174 Li\n0.267174 0.664176 0.927516 Li\n0.927516 0.267174 0.664176 Li\n0.335824 0.072484 0.732826 Li\n0.732826 0.335824 0.072484 Li\n0.072484 0.732826 0.335824 Li\n0.345513 0.345513 0.345513 In\n0.654487 0.654487 0.654487 In\n0.853419 0.853419 0.853419 In\n0.146581 0.146581 0.146581 In\n0.749580 0.046032 0.451377 P\n0.451377 0.749580 0.046032 P\n0.046032 0.451377 0.749580 P\n0.250420 0.953968 0.548623 P\n0.548623 0.250420 0.953968 P\n0.953968 0.548623 0.250420 P\n0.137933 0.847908 0.749804 O\n0.749804 0.137933 0.847908 O\n0.847908 0.749804 0.137933 O\n0.862067 0.152092 0.250196 O\n0.995342 0.403135 0.192212 O\n0.403135 0.192212 0.995342 O\n0.192212 0.995342 0.403135 O\n0.004658 0.596865 0.807788 O\n0.596865 0.807788 0.004658 O\n0.807788 0.004658 0.596865 O\n0.857092 0.442831 0.795715 O\n0.442831 0.795715 0.857092 O\n0.795715 0.857092 0.442831 O\n0.142908 0.557169 0.204285 O\n0.557169 0.204285 0.142908 O\n0.204285 0.142908 0.557169 O\n0.842638 0.502674 0.464459 O\n0.502674 0.464459 0.842638 O\n0.464459 0.842638 0.502674 O\n0.157362 0.497326 0.535541 O\n0.497326 0.535541 0.157362 O\n0.535541 0.157362 0.497326 O\n0.152092 0.250196 0.862067 O\n0.250196 0.862067 0.152092 O\n",
"nsites": 40,
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"elements": [
"Li",
"In",
"P",
"O"
],
"chemical_system": "In-Li-O-P",
"density": 3.4916594432472823,
"density_atomic": 0.07855181820060689,
"volume": 509.21800304924017,
"volume_molar": 7.666456229721584,
"formula_full": "Li6 In4 P6 O24",
"formula_reduced": "Li3In2(PO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -277.18360296,
"energy_per_atom": -6.929590073999999,
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"total_magnetization": 0.0015202,
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"updated_at": "2021-11-28T01:35:38.161000Z",
"spacegroup": 148
}
]
}