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{
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{
"id": "mp-829913",
"created_at": "2022-09-04T14:46:07.647405Z",
"structure_string": "Fe3 Co1 Sb2 P6 O24\n1.0\n7.677553 -4.317429 0.000000\n7.677553 4.317429 0.000000\n5.249672 0.000000 7.072903\nFe Co Sb P O\n3 1 2 6 24\ndirect\n0.852549 0.852549 0.852549 Fe\n0.649140 0.649140 0.649140 Fe\n0.351283 0.351283 0.351283 Fe\n0.146045 0.146045 0.146045 Co\n0.001687 0.001687 0.001687 Sb\n0.501074 0.501074 0.501074 Sb\n0.248812 0.533983 0.963209 P\n0.963209 0.248812 0.533983 P\n0.533983 0.963209 0.248812 P\n0.459070 0.041756 0.752825 P\n0.041756 0.752825 0.459070 P\n0.752825 0.459070 0.041756 P\n0.703920 0.487615 0.883576 O\n0.487615 0.883576 0.703920 O\n0.082107 0.729212 0.941904 O\n0.883576 0.703920 0.487615 O\n0.200939 0.375228 0.991714 O\n0.417477 0.557176 0.768049 O\n0.941904 0.082107 0.729211 O\n0.768049 0.417477 0.557176 O\n0.616738 0.008554 0.803195 O\n0.557176 0.768049 0.417477 O\n0.264844 0.061375 0.923921 O\n0.008554 0.803195 0.616738 O\n0.991714 0.200939 0.375228 O\n0.729211 0.941904 0.082107 O\n0.437106 0.233857 0.584759 O\n0.375228 0.991714 0.200939 O\n0.233857 0.584759 0.437106 O\n0.061375 0.923921 0.264844 O\n0.584759 0.437106 0.233857 O\n0.803195 0.616738 0.008554 O\n0.116909 0.302327 0.506064 O\n0.923921 0.264844 0.061375 O\n0.506064 0.116909 0.302327 O\n0.302327 0.506064 0.116909 O\n",
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"formula_full": "Fe3 Co1 Sb2 P6 O24",
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"spacegroup": 146
},
{
"id": "mp-862432",
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"structure_string": "Sc2 Ag1 Ir1\n1.0\n0.000000 3.322931 3.322931\n3.322931 0.000000 3.322931\n3.322931 3.322931 0.000000\nSc Ag Ir\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Sc\n0.250000 0.250000 0.250000 Sc\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Ir\n",
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"volume": 73.38274710471818,
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"formula_full": "Sc2 Ag1 Ir1",
"formula_reduced": "Sc2AgIr",
"formula_anonymous": "ABC2",
"energy": -27.01614089,
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"updated_at": "2021-11-28T01:37:26.152000Z",
"spacegroup": 225
},
{
"id": "mp-29287",
"created_at": "2022-09-04T14:46:07.667015Z",
"structure_string": "Cs6 Co2 Br10\n1.0\n-4.963659 4.963659 7.647741\n4.963659 -4.963659 7.647741\n4.963659 4.963659 -7.647741\nCs Co Br\n6 2 10\ndirect\n0.750000 0.750000 0.000000 Cs\n0.333342 0.833342 0.166684 Cs\n0.833342 0.666658 0.500000 Cs\n0.166658 0.333342 0.500000 Cs\n0.666658 0.166658 0.833316 Cs\n0.250000 0.250000 0.000000 Cs\n0.250000 0.750000 0.500000 Co\n0.750000 0.250000 0.500000 Co\n0.980769 0.480769 0.774202 Br\n0.019231 0.519231 0.225798 Br\n0.706567 0.206567 0.225798 Br\n0.000000 0.000000 0.000000 Br\n0.480769 0.706567 0.500000 Br\n0.206567 0.980769 0.500000 Br\n0.500000 0.500000 0.000000 Br\n0.293433 0.793433 0.774202 Br\n0.793433 0.019231 0.500000 Br\n0.519231 0.293433 0.500000 Br\n",
"nsites": 18,
"nelements": 3,
"elements": [
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"Co",
"Br"
],
"chemical_system": "Br-Co-Cs",
"density": 3.7770156917855835,
"density_atomic": 0.023882262411388983,
"volume": 753.6974382886,
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"formula_full": "Cs6 Co2 Br10",
"formula_reduced": "Cs3CoBr5",
"formula_anonymous": "AB3C5",
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"updated_at": "2021-11-28T01:37:22.876000Z",
"spacegroup": 140
},
{
"id": "mp-1026666",
"created_at": "2022-09-04T14:46:07.709764Z",
"structure_string": "Na1 Mg14 W1\n1.0\n6.362234 0.000000 0.000000\n-3.181117 5.509856 -0.000000\n-0.000000 -0.000000 10.045639\nNa Mg W\n1 14 1\ndirect\n0.166667 0.333333 0.125000 Na\n0.171192 0.835595 0.125000 Mg\n0.165783 0.832891 0.625000 Mg\n0.664405 0.328808 0.125000 Mg\n0.667109 0.334217 0.625000 Mg\n0.664405 0.835595 0.125000 Mg\n0.667109 0.832891 0.625000 Mg\n0.328731 0.171269 0.388227 Mg\n0.328731 0.171269 0.861773 Mg\n0.328731 0.657463 0.388227 Mg\n0.328731 0.657463 0.861773 Mg\n0.842537 0.171269 0.388227 Mg\n0.842537 0.171269 0.861773 Mg\n0.833333 0.666667 0.373186 Mg\n0.833333 0.666667 0.876814 Mg\n0.166667 0.333333 0.625000 W\n",
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"elements": [
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"W"
],
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"density": 2.5798126909270658,
"density_atomic": 0.04543520882127051,
"volume": 352.1498066167046,
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"formula_full": "Na1 Mg14 W1",
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"formula_anonymous": "ABC14",
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"updated_at": "2021-11-28T01:37:26.348000Z",
"spacegroup": 187
},
{
"id": "mp-19750",
"created_at": "2022-09-04T14:46:07.738494Z",
"structure_string": "Ba2 Gd4 Pt2 O10\n1.0\n6.689019 0.000000 0.000000\n0.000000 6.689019 0.000000\n0.000000 0.000000 5.962721\nBa Gd Pt O\n2 4 2 10\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.000000 Ba\n0.824503 0.675497 0.500000 Gd\n0.675497 0.175497 0.500000 Gd\n0.324503 0.824503 0.500000 Gd\n0.175497 0.324503 0.500000 Gd\n0.500000 0.000000 0.000000 Pt\n0.000000 0.500000 0.000000 Pt\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.139943 0.639943 0.258051 O\n0.860057 0.360057 0.258051 O\n0.360057 0.139943 0.258051 O\n0.639943 0.860057 0.258051 O\n0.139943 0.639943 0.741949 O\n0.639943 0.860057 0.741949 O\n0.860057 0.360057 0.741949 O\n0.360057 0.139943 0.741949 O\n",
"nsites": 18,
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"elements": [
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"O"
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"density": 9.04876258521547,
"density_atomic": 0.06746882660493292,
"volume": 266.7898777223428,
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"formula_full": "Ba2 Gd4 Pt2 O10",
"formula_reduced": "BaGd2PtO5",
"formula_anonymous": "ABC2D5",
"energy": -176.00928177,
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"updated_at": "2021-11-28T01:37:23.345000Z",
"spacegroup": 127
},
{
"id": "mp-1226654",
"created_at": "2022-09-04T14:46:07.778962Z",
"structure_string": "Ce1 Al3 Cu1\n1.0\n-2.111091 2.111091 5.354389\n2.111091 -2.111091 5.354389\n2.111091 2.111091 -5.354389\nCe Al Cu\n1 3 1\ndirect\n0.000000 0.000000 0.000000 Ce\n0.617631 0.617631 0.000000 Al\n0.382369 0.382369 0.000000 Al\n0.750000 0.250000 0.500000 Al\n0.250000 0.750000 0.500000 Cu\n",
"nsites": 5,
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"elements": [
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"Al",
"Cu"
],
"chemical_system": "Al-Ce-Cu",
"density": 4.951197712519546,
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"volume": 95.4517334166851,
"volume_molar": 11.49647548842547,
"formula_full": "Ce1 Al3 Cu1",
"formula_reduced": "CeAl3Cu",
"formula_anonymous": "ABC3",
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"updated_at": "2021-11-28T01:37:25.586000Z",
"spacegroup": 119
},
{
"id": "mp-1179856",
"created_at": "2022-09-04T14:46:07.807523Z",
"structure_string": "Pt2 O12\n1.0\n3.687861 4.531436 0.000000\n-3.687861 4.531436 0.000000\n0.000000 1.617131 5.597530\nPt O\n2 12\ndirect\n0.000000 0.500000 0.500000 Pt\n0.500000 0.000000 0.000000 Pt\n0.842795 0.205452 0.628767 O\n0.794548 0.157205 0.871233 O\n0.157205 0.794548 0.371233 O\n0.205452 0.842795 0.128767 O\n0.281122 0.380265 0.675261 O\n0.619735 0.718878 0.824739 O\n0.718878 0.619735 0.324739 O\n0.380265 0.281122 0.175261 O\n0.860216 0.659661 0.790705 O\n0.340339 0.139784 0.709295 O\n0.139784 0.340339 0.209295 O\n0.659661 0.860216 0.290705 O\n",
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],
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"volume": 187.08407444990914,
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"formula_full": "Pt2 O12",
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{
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"structure_string": "Sc5 Si7 Pt9\n1.0\n5.014786 -8.685864 0.000000\n5.014786 8.685864 0.000000\n0.000000 0.000000 3.915501\nSc Si Pt\n5 7 9\ndirect\n0.000000 0.000000 0.000000 Sc\n0.333333 0.666667 0.500000 Sc\n0.896166 0.458536 0.500000 Sc\n0.562370 0.103834 0.500000 Sc\n0.541464 0.437630 0.500000 Sc\n0.239747 0.189621 0.500000 Si\n0.810379 0.050127 0.500000 Si\n0.949873 0.760253 0.500000 Si\n0.553610 0.647928 0.000000 Si\n0.352072 0.905681 0.000000 Si\n0.094319 0.446390 0.000000 Si\n0.666667 0.333333 0.000000 Si\n0.217424 0.935920 0.500000 Pt\n0.064080 0.281505 0.500000 Pt\n0.718495 0.782576 0.500000 Pt\n0.315400 0.415959 0.000000 Pt\n0.584041 0.899441 0.000000 Pt\n0.100559 0.684600 0.000000 Pt\n0.382537 0.172116 0.000000 Pt\n0.827884 0.210421 0.000000 Pt\n0.789579 0.617463 0.000000 Pt\n",
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"formula_full": "Sc5 Si7 Pt9",
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{
"id": "mp-1216147",
"created_at": "2022-09-04T14:46:07.665373Z",
"structure_string": "Yb18 Zn9 Sb18\n1.0\n4.599298 0.000000 0.000000\n0.000000 12.431768 0.000000\n0.000000 0.105888 21.814843\nYb Zn Sb\n18 9 18\ndirect\n0.000000 0.068544 0.588296 Yb\n0.000000 0.932517 0.409949 Yb\n0.000000 0.437602 0.091972 Yb\n0.000000 0.567766 0.910399 Yb\n0.000000 0.126172 0.754506 Yb\n0.000000 0.877054 0.236369 Yb\n0.000000 0.377841 0.263686 Yb\n0.000000 0.621119 0.735313 Yb\n0.500000 0.301868 0.899381 Yb\n0.500000 0.712003 0.102471 Yb\n0.500000 0.211108 0.398694 Yb\n0.500000 0.788574 0.599760 Yb\n0.500000 0.499465 0.499809 Yb\n0.500000 0.994818 0.004089 Yb\n0.000000 0.368143 0.637033 Yb\n0.000000 0.633285 0.361388 Yb\n0.000000 0.130839 0.143736 Yb\n0.000000 0.854765 0.859807 Yb\n0.500000 0.382567 0.737876 Zn\n0.500000 0.616639 0.262425 Zn\n0.500000 0.114753 0.238501 Zn\n0.500000 0.874773 0.759612 Zn\n0.500000 0.224393 0.545584 Zn\n0.500000 0.775404 0.453193 Zn\n0.500000 0.282049 0.046329 Zn\n0.500000 0.725440 0.953468 Zn\n0.000000 0.109266 0.895501 Zn\n0.000000 0.375171 0.808069 Sb\n0.000000 0.620603 0.193936 Sb\n0.000000 0.120072 0.305517 Sb\n0.000000 0.883904 0.695465 Sb\n0.500000 0.041763 0.851444 Sb\n0.500000 0.957535 0.147004 Sb\n0.500000 0.457972 0.352666 Sb\n0.500000 0.541405 0.648225 Sb\n0.500000 0.191594 0.667450 Sb\n0.500000 0.809928 0.331176 Sb\n0.500000 0.308900 0.167379 Sb\n0.500000 0.687870 0.831013 Sb\n0.000000 0.195592 0.002315 Sb\n0.000000 0.807445 0.004411 Sb\n0.000000 0.307237 0.494351 Sb\n0.000000 0.692573 0.506010 Sb\n0.500000 0.999391 0.500577 Sb\n0.500000 0.500074 0.999545 Sb\n",
"nsites": 45,
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"formula_full": "Yb18 Zn9 Sb18",
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"spacegroup": 6
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{
"id": "mp-1222872",
"created_at": "2022-09-04T14:46:07.679955Z",
"structure_string": "Li2 Zr4 As3 P3 O24\n1.0\n-4.562936 -7.903237 0.000000\n9.125872 0.000000 0.000000\n4.562936 2.634413 7.546155\nLi Zr As P O\n2 4 3 3 24\ndirect\n0.512457 0.487543 0.537372 Li\n0.987543 0.012457 0.962628 Li\n0.363030 0.636970 0.089091 Zr\n0.852856 0.147144 0.558569 Zr\n0.647144 0.352856 0.941431 Zr\n0.136970 0.863030 0.410909 Zr\n0.250000 0.042670 0.750000 As\n0.542670 0.750000 0.750000 As\n0.957330 0.457330 0.750000 As\n0.456467 0.250000 0.250000 P\n0.043533 0.543533 0.250000 P\n0.750000 0.956467 0.250000 P\n0.593887 0.775522 0.261348 O\n0.442983 0.406113 0.261348 O\n0.224478 0.557017 0.261348 O\n0.742523 0.921656 0.756188 O\n0.935322 0.257477 0.756188 O\n0.078344 0.064678 0.756188 O\n0.421656 0.242523 0.743812 O\n0.564678 0.578344 0.743812 O\n0.757477 0.435322 0.743812 O\n0.275522 0.093887 0.238652 O\n0.057017 0.724478 0.238652 O\n0.906113 0.942983 0.238652 O\n0.309514 0.874509 0.936467 O\n0.501463 0.690486 0.936467 O\n0.125491 0.498537 0.936467 O\n0.609226 0.189887 0.416065 O\n0.996725 0.390774 0.416065 O\n0.810113 0.003275 0.416065 O\n0.689887 0.109226 0.083935 O\n0.503275 0.310113 0.083935 O\n0.890774 0.496725 0.083935 O\n0.374509 0.809514 0.563533 O\n0.998537 0.625491 0.563533 O\n0.190486 0.001463 0.563533 O\n",
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},
{
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"structure_string": "Ca6 Mn12 O24\n1.0\n2.999548 5.839285 0.000000\n-2.999548 5.839285 0.000000\n0.000000 1.972665 15.423482\nCa Mn O\n6 12 24\ndirect\n0.171095 0.171095 0.953629 Ca\n0.502141 0.502141 0.620691 Ca\n0.497530 0.497530 0.000449 Ca\n0.835853 0.835853 0.283421 Ca\n0.166662 0.166662 0.714987 Ca\n0.496427 0.496427 0.375738 Ca\n0.170725 0.674387 0.833244 Mn\n0.669003 0.669003 0.824573 Mn\n0.499257 0.998432 0.499811 Mn\n0.674387 0.170725 0.833244 Mn\n0.837611 0.837611 0.664424 Mn\n0.997729 0.997729 0.499488 Mn\n0.834860 0.331295 0.168414 Mn\n0.998432 0.499257 0.499811 Mn\n0.331295 0.834860 0.168414 Mn\n0.162004 0.162004 0.336960 Mn\n0.325198 0.325198 0.172948 Mn\n0.829999 0.829999 0.048796 Mn\n0.357802 0.357802 0.904018 O\n0.495310 0.495310 0.761946 O\n0.352874 0.814274 0.890636 O\n0.814274 0.352874 0.890636 O\n0.556812 0.982185 0.753112 O\n0.690801 0.690801 0.576794 O\n0.982185 0.556812 0.753112 O\n0.848674 0.848674 0.910126 O\n0.694876 0.120639 0.576638 O\n0.824208 0.824208 0.430453 O\n0.976229 0.976229 0.756164 O\n0.120639 0.694876 0.576638 O\n0.874379 0.302649 0.424432 O\n0.025320 0.025320 0.245957 O\n0.302649 0.874379 0.424432 O\n0.174111 0.174111 0.569616 O\n0.156231 0.156231 0.099683 O\n0.021639 0.445188 0.250986 O\n0.308178 0.308178 0.424144 O\n0.445188 0.021639 0.250986 O\n0.168374 0.645464 0.103372 O\n0.506027 0.506027 0.233011 O\n0.645464 0.168374 0.103372 O\n0.651298 0.651298 0.091711 O\n",
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"elements": [
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"formula_full": "Ca6 Mn12 O24",
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{
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"structure_string": "K1 Nb1 O2 F1\n1.0\n4.047334 0.000000 0.000000\n0.000000 4.047334 0.000000\n0.000000 0.000000 4.340047\nK Nb O F\n1 1 2 1\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 Nb\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 F\n",
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],
"chemical_system": "F-K-Nb-O",
"density": 4.274370196179917,
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"volume": 71.0939301856809,
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"formula_full": "K1 Nb1 O2 F1",
"formula_reduced": "KNbO2F",
"formula_anonymous": "ABCD2",
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"updated_at": "2021-11-28T01:37:26.360000Z",
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}
]
}