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{
"id": "mp-1207279",
"created_at": "2022-09-04T14:48:08.009386Z",
"structure_string": "Yb2 Cl2 F1\n1.0\n5.267235 0.000000 0.000000\n0.000000 5.267235 0.000000\n0.000000 0.000000 12.711411\nYb Cl F\n2 2 1\ndirect\n0.500000 0.500000 0.168880 Yb\n0.500000 0.500000 0.831120 Yb\n0.500000 0.500000 0.639607 Cl\n0.500000 0.500000 0.360393 Cl\n0.500000 0.500000 0.000000 F\n",
"nsites": 5,
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],
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"volume": 352.6623938215831,
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"formula_full": "Yb2 Cl2 F1",
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{
"id": "mp-885819",
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"structure_string": "Li4 Mn5 Co1 O12\n1.0\n4.460110 2.565323 0.000000\n-4.460110 2.565323 0.000000\n0.000000 0.239524 10.306364\nLi Mn Co O\n4 5 1 12\ndirect\n0.344029 0.839158 0.750636 Li\n0.160842 0.655971 0.249364 Li\n0.839158 0.344029 0.750636 Li\n0.655971 0.160842 0.249364 Li\n0.163787 0.836213 0.500000 Mn\n0.663663 0.336337 0.000000 Mn\n0.336337 0.663663 0.000000 Mn\n0.836213 0.163787 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Co\n0.358806 0.991380 0.104746 O\n0.008620 0.641194 0.895254 O\n0.482176 0.845504 0.392708 O\n0.845504 0.482176 0.392708 O\n0.154496 0.517824 0.607292 O\n0.823403 0.823403 0.592622 O\n0.517824 0.154496 0.607292 O\n0.991380 0.358806 0.104746 O\n0.645052 0.645052 0.095791 O\n0.641194 0.008620 0.895254 O\n0.354948 0.354948 0.904209 O\n0.176597 0.176597 0.407378 O\n",
"nsites": 22,
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"elements": [
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],
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"volume": 235.84305794447766,
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"formula_full": "Li4 Mn5 Co1 O12",
"formula_reduced": "Li4Mn5CoO12",
"formula_anonymous": "AB4C5D12",
"energy": -162.603697,
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"updated_at": "2021-11-28T01:38:30.016000Z",
"spacegroup": 12
},
{
"id": "mp-1213004",
"created_at": "2022-09-04T14:48:08.017930Z",
"structure_string": "Er6 Ru2 I6\n1.0\n0.000000 -4.187900 0.000000\n-8.828796 0.000000 0.743483\n-0.042129 0.000000 -12.175642\nEr Ru I\n6 2 6\ndirect\n0.750000 0.272862 0.606906 Er\n0.250000 0.727138 0.393094 Er\n0.750000 0.881049 0.624074 Er\n0.250000 0.118951 0.375926 Er\n0.750000 0.889024 0.184497 Er\n0.250000 0.110976 0.815503 Er\n0.750000 0.932951 0.405234 Ru\n0.250000 0.067049 0.594766 Ru\n0.750000 0.415687 0.365799 I\n0.250000 0.584313 0.634201 I\n0.750000 0.866560 0.888297 I\n0.250000 0.133440 0.111703 I\n0.750000 0.362098 0.872228 I\n0.250000 0.637902 0.127772 I\n",
"nsites": 14,
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"elements": [
"Er",
"Ru",
"I"
],
"chemical_system": "Er-I-Ru",
"density": 7.2537728460164885,
"density_atomic": 0.031089365211854313,
"volume": 450.3147589086775,
"volume_molar": 19.370420460382284,
"formula_full": "Er6 Ru2 I6",
"formula_reduced": "Er3RuI3",
"formula_anonymous": "AB3C3",
"energy": -71.30587923,
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"energy_uncorrected": -69.03187923,
"band_gap": 0.0495000000000001,
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"total_magnetization": 0.0013146,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:31.470000Z",
"spacegroup": 11
},
{
"id": "mp-1080388",
"created_at": "2022-09-04T14:48:08.318118Z",
"structure_string": "Pu1 Pt5\n1.0\n-3.772878 -3.772878 0.000000\n-3.772878 0.000000 -3.772878\n0.000000 -3.772878 -3.772878\nPu Pt\n1 5\ndirect\n0.000000 0.000000 0.000000 Pu\n0.750000 0.750000 0.750000 Pt\n0.873710 0.375430 0.375430 Pt\n0.375430 0.873710 0.375430 Pt\n0.375430 0.375430 0.873710 Pt\n0.375430 0.375430 0.375430 Pt\n",
"nsites": 6,
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"elements": [
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"chemical_system": "Pt-Pu",
"density": 18.851856677313503,
"density_atomic": 0.05586026202819087,
"volume": 107.41088176371235,
"volume_molar": 10.78072415227988,
"formula_full": "Pu1 Pt5",
"formula_reduced": "PuPt5",
"formula_anonymous": "AB5",
"energy": -45.82719892,
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"energy_uncorrected": -45.82719892,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:26.226000Z",
"spacegroup": 216
},
{
"id": "mp-504307",
"created_at": "2022-09-04T14:48:07.997412Z",
"structure_string": "Li4 Cr4 P4 O16\n1.0\n3.537621 3.626115 0.000000\n-3.537621 3.626115 0.000000\n0.000000 0.455505 16.788334\nLi Cr P O\n4 4 4 16\ndirect\n0.446597 0.840863 0.441133 Li\n0.840863 0.446597 0.941133 Li\n0.159137 0.553403 0.058867 Li\n0.553403 0.159137 0.558867 Li\n0.659879 0.836709 0.251461 Cr\n0.836709 0.659879 0.751461 Cr\n0.163291 0.340121 0.248539 Cr\n0.340121 0.163291 0.748539 Cr\n0.685978 0.353095 0.134441 P\n0.353095 0.685978 0.634441 P\n0.646905 0.314022 0.365559 P\n0.314022 0.646905 0.865559 P\n0.842743 0.521858 0.196943 O\n0.521858 0.842743 0.696943 O\n0.940646 0.255875 0.345655 O\n0.788488 0.428540 0.051755 O\n0.568439 0.613602 0.353199 O\n0.255875 0.940646 0.845655 O\n0.428540 0.788488 0.551755 O\n0.613602 0.568439 0.853199 O\n0.386398 0.431561 0.146801 O\n0.571460 0.211512 0.448245 O\n0.744125 0.059354 0.154345 O\n0.431561 0.386398 0.646801 O\n0.211512 0.571460 0.948245 O\n0.059354 0.744125 0.654345 O\n0.478142 0.157257 0.303057 O\n0.157257 0.478142 0.803057 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 2.373455611742379,
"density_atomic": 0.06500811274772388,
"volume": 430.7154725235484,
"volume_molar": 9.263675725166859,
"formula_full": "Li4 Cr4 P4 O16",
"formula_reduced": "LiCrPO4",
"formula_anonymous": "ABCD4",
"energy": -218.0575276,
"energy_per_atom": -7.787768842857142,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:31.535000Z",
"spacegroup": 15
},
{
"id": "mp-1041448",
"created_at": "2022-09-04T14:48:08.001477Z",
"structure_string": "Ca4 Cu8 Mo8 O32\n1.0\n9.008756 0.000000 0.000000\n0.000000 6.758798 0.000000\n0.000000 0.267618 13.195284\nCa Cu Mo O\n4 8 8 32\ndirect\n0.165102 0.123131 0.046481 Ca\n0.834898 0.876869 0.953519 Ca\n0.665102 0.876869 0.453519 Ca\n0.334898 0.123131 0.546481 Ca\n0.187531 0.766947 0.857445 Cu\n0.049784 0.388802 0.623476 Cu\n0.950216 0.611198 0.376524 Cu\n0.812469 0.233053 0.142555 Cu\n0.312469 0.766947 0.357445 Cu\n0.450216 0.388802 0.123476 Cu\n0.687531 0.233053 0.642555 Cu\n0.549784 0.611198 0.876524 Cu\n0.458229 0.094487 0.844743 Mo\n0.041771 0.094487 0.344743 Mo\n0.078680 0.605904 0.137216 Mo\n0.958229 0.905513 0.655257 Mo\n0.921320 0.394096 0.862784 Mo\n0.578680 0.394096 0.362784 Mo\n0.421320 0.605904 0.637216 Mo\n0.541771 0.905513 0.155257 Mo\n0.227741 0.022070 0.388949 O\n0.001630 0.669561 0.603713 O\n0.568236 0.189281 0.455284 O\n0.068236 0.810719 0.044716 O\n0.272259 0.022070 0.888949 O\n0.772259 0.977930 0.611051 O\n0.093171 0.090910 0.610386 O\n0.901675 0.487257 0.133114 O\n0.598325 0.487257 0.633114 O\n0.883499 0.312303 0.735574 O\n0.383499 0.687697 0.764426 O\n0.098325 0.512743 0.866886 O\n0.906829 0.909090 0.389614 O\n0.532742 0.877214 0.291024 O\n0.278236 0.434718 0.599741 O\n0.221764 0.434718 0.099741 O\n0.032742 0.122786 0.208976 O\n0.401675 0.512743 0.366886 O\n0.467258 0.122786 0.708976 O\n0.431764 0.810719 0.544716 O\n0.498370 0.669561 0.103713 O\n0.116501 0.687697 0.264426 O\n0.727741 0.977930 0.111051 O\n0.406829 0.090910 0.110386 O\n0.931764 0.189281 0.955284 O\n0.778236 0.565282 0.900259 O\n0.998370 0.330439 0.396287 O\n0.501630 0.330439 0.896287 O\n0.593171 0.909090 0.889614 O\n0.721764 0.565282 0.400259 O\n0.616501 0.312303 0.235574 O\n0.967258 0.877214 0.791024 O\n",
"nsites": 52,
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"elements": [
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"Mo",
"O"
],
"chemical_system": "Ca-Cu-Mo-O",
"density": 4.026477932643976,
"density_atomic": 0.06472175878447019,
"volume": 803.439229350443,
"volume_molar": 9.304661790873638,
"formula_full": "Ca4 Cu8 Mo8 O32",
"formula_reduced": "CaCu2(MoO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -385.04970376,
"energy_per_atom": -7.404801995384616,
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"updated_at": "2021-11-28T01:38:27.215000Z",
"spacegroup": 14
},
{
"id": "mp-1201552",
"created_at": "2022-09-04T14:48:08.018143Z",
"structure_string": "Ga8 Cu4 Se16 O48\n1.0\n4.676800 0.000000 0.000000\n0.000000 15.184985 0.000000\n0.000000 7.445747 15.615045\nGa Cu Se O\n8 4 16 48\ndirect\n0.422972 0.272784 0.579331 Ga\n0.922972 0.227216 0.420669 Ga\n0.577028 0.727216 0.420669 Ga\n0.077028 0.772784 0.579331 Ga\n0.403475 0.649848 0.081367 Ga\n0.903475 0.850152 0.918633 Ga\n0.596525 0.350152 0.918633 Ga\n0.096525 0.149848 0.081367 Ga\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.000000 0.500000 0.000000 Cu\n0.391234 0.400675 0.393530 Se\n0.891234 0.099325 0.606470 Se\n0.608766 0.599325 0.606470 Se\n0.108766 0.900675 0.393530 Se\n0.941459 0.339851 0.678299 Se\n0.441459 0.160149 0.321701 Se\n0.058541 0.660149 0.321701 Se\n0.558541 0.839851 0.678299 Se\n0.870654 0.797477 0.105300 Se\n0.370654 0.702523 0.894700 Se\n0.129346 0.202523 0.894700 Se\n0.629346 0.297477 0.105300 Se\n0.919034 0.485914 0.179246 Se\n0.419034 0.014086 0.820754 Se\n0.080966 0.514086 0.820754 Se\n0.580966 0.985914 0.179246 Se\n0.251731 0.399733 0.488706 O\n0.751731 0.100267 0.511294 O\n0.748269 0.600267 0.511294 O\n0.248269 0.899733 0.488706 O\n0.126059 0.350153 0.357293 O\n0.626059 0.149847 0.642707 O\n0.873941 0.649847 0.642707 O\n0.373941 0.850153 0.357293 O\n0.605267 0.300206 0.458552 O\n0.105267 0.199794 0.541448 O\n0.394733 0.699794 0.541448 O\n0.894733 0.800206 0.458552 O\n0.195401 0.256257 0.677482 O\n0.695401 0.243743 0.322518 O\n0.804599 0.743743 0.322518 O\n0.304599 0.756257 0.677482 O\n0.714974 0.355982 0.593558 O\n0.214974 0.144018 0.406442 O\n0.285026 0.644018 0.406442 O\n0.785026 0.855982 0.593558 O\n0.098325 0.452957 0.624429 O\n0.598325 0.047043 0.375571 O\n0.901675 0.547043 0.375571 O\n0.401675 0.952957 0.624429 O\n0.084159 0.757454 0.042585 O\n0.584159 0.742546 0.957415 O\n0.915841 0.242546 0.957415 O\n0.415841 0.257454 0.042585 O\n0.604277 0.712071 0.143690 O\n0.104277 0.787929 0.856310 O\n0.395723 0.287929 0.856310 O\n0.895723 0.212071 0.143690 O\n0.734712 0.888425 0.008754 O\n0.234712 0.611575 0.991246 O\n0.265288 0.111575 0.991246 O\n0.765288 0.388425 0.008754 O\n0.704614 0.556680 0.092513 O\n0.204614 0.943320 0.907487 O\n0.295386 0.443320 0.907487 O\n0.795386 0.056680 0.092513 O\n0.184446 0.566095 0.181002 O\n0.684446 0.933905 0.818998 O\n0.815554 0.433905 0.818998 O\n0.315554 0.066095 0.181002 O\n0.077302 0.424529 0.126349 O\n0.577302 0.075471 0.873651 O\n0.922698 0.575471 0.873651 O\n0.422698 0.924529 0.126349 O\n",
"nsites": 76,
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"elements": [
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],
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"volume": 1108.9358032677233,
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"formula_full": "Ga8 Cu4 Se16 O48",
"formula_reduced": "Ga2Cu(SeO3)4",
"formula_anonymous": "AB2C4D12",
"energy": -445.34531029,
"energy_per_atom": -5.859806714342105,
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"updated_at": "2021-11-28T01:38:32.393000Z",
"spacegroup": 14
},
{
"id": "mp-1023397",
"created_at": "2022-09-04T14:48:08.027398Z",
"structure_string": "Mg12 Ti2 Al2\n1.0\n4.991917 0.000000 0.000000\n0.000000 6.059555 0.000000\n0.000000 0.000000 10.952071\nMg Ti Al\n12 2 2\ndirect\n0.500000 0.251123 0.418713 Mg\n0.500000 0.748877 0.418713 Mg\n0.000000 0.746140 0.084580 Mg\n0.000000 0.253860 0.084580 Mg\n0.000000 0.000000 0.329052 Mg\n0.000000 0.500000 0.326892 Mg\n0.500000 0.751123 0.918713 Mg\n0.500000 0.248877 0.918713 Mg\n0.000000 0.246140 0.584580 Mg\n0.000000 0.753860 0.584580 Mg\n0.000000 0.500000 0.829052 Mg\n0.000000 0.000000 0.826892 Mg\n0.500000 0.500000 0.170669 Ti\n0.500000 0.000000 0.670669 Ti\n0.500000 0.000000 0.166796 Al\n0.500000 0.500000 0.666796 Al\n",
"nsites": 16,
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"elements": [
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],
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"volume": 331.2869572611609,
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"formula_full": "Mg12 Ti2 Al2",
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},
{
"id": "mp-21420",
"created_at": "2022-09-04T14:48:08.048566Z",
"structure_string": "Nd1 Mn2 Ge2\n1.0\n-2.008697 2.008697 5.511551\n2.008697 -2.008697 5.511551\n2.008697 2.008697 -5.511551\nNd Mn Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Nd\n0.750000 0.250000 0.500000 Mn\n0.250000 0.750000 0.500000 Mn\n0.623398 0.623398 0.000000 Ge\n0.376602 0.376602 0.000000 Ge\n",
"nsites": 5,
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"density": 7.455768202498101,
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"formula_full": "Nd1 Mn2 Ge2",
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"energy": -34.67539369,
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{
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{
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},
{
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],
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"updated_at": "2021-11-28T01:38:26.109000Z",
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}
]
}