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{
"id": "mp-1226245",
"created_at": "2022-09-04T14:41:19.395809Z",
"structure_string": "Cr2 Fe2 P4\n1.0\n3.068201 0.000000 0.000000\n0.000000 5.272956 0.000000\n0.000000 0.000000 5.897499\nCr Fe P\n2 2 4\ndirect\n0.500000 0.494640 0.050704 Cr\n0.500000 0.994640 0.949296 Cr\n0.000000 0.505867 0.445315 Fe\n0.000000 0.005867 0.554685 Fe\n0.500000 0.311033 0.676966 P\n0.500000 0.811033 0.323034 P\n0.000000 0.688460 0.809577 P\n0.000000 0.188460 0.190423 P\n",
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{
"id": "mp-1211933",
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"structure_string": "Mo8 P9 Br1 N12 O56\n1.0\n9.906669 0.000000 0.000000\n0.000000 9.906669 0.000000\n0.000000 0.000000 15.236341\nMo P Br N O\n8 9 1 12 56\ndirect\n0.148264 0.618525 0.303983 Mo\n0.851736 0.381475 0.303983 Mo\n0.618525 0.851736 0.696017 Mo\n0.381475 0.148264 0.696017 Mo\n0.355056 0.121213 0.338528 Mo\n0.644944 0.878787 0.338528 Mo\n0.121213 0.644944 0.661472 Mo\n0.878787 0.355056 0.661472 Mo\n0.150354 0.313079 0.194277 P\n0.849646 0.686921 0.194277 P\n0.313079 0.849646 0.805723 P\n0.686921 0.150354 0.805723 P\n0.641617 0.156941 0.200369 P\n0.358383 0.843059 0.200369 P\n0.156941 0.358383 0.799631 P\n0.843059 0.641617 0.799631 P\n0.000000 0.000000 0.000000 P\n0.500000 0.500000 0.000000 Br\n0.178025 0.326011 0.504478 N\n0.821975 0.673989 0.504478 N\n0.326011 0.821975 0.495522 N\n0.673989 0.178025 0.495522 N\n0.000000 0.000000 0.277181 N\n0.000000 0.000000 0.722819 N\n0.290063 0.561732 0.009344 N\n0.709937 0.438268 0.009344 N\n0.561732 0.709937 0.990656 N\n0.438268 0.290063 0.990656 N\n0.500000 0.500000 0.248668 N\n0.500000 0.500000 0.751332 N\n0.633958 0.131093 0.100519 O\n0.366042 0.868907 0.100519 O\n0.131093 0.366042 0.899481 O\n0.868907 0.633958 0.899481 O\n0.244024 0.085176 0.424367 O\n0.755976 0.914824 0.424367 O\n0.085176 0.755976 0.575633 O\n0.914824 0.244024 0.575633 O\n0.702229 0.037083 0.250187 O\n0.297771 0.962917 0.250187 O\n0.037083 0.297771 0.749813 O\n0.962917 0.702229 0.749813 O\n0.490544 0.182732 0.221174 O\n0.509456 0.817268 0.221174 O\n0.182732 0.509456 0.778826 O\n0.817268 0.490544 0.778826 O\n0.277695 0.713006 0.220604 O\n0.722305 0.286994 0.220604 O\n0.713006 0.722305 0.779396 O\n0.286994 0.277695 0.779396 O\n0.000000 0.500000 0.632289 O\n0.500000 0.000000 0.367711 O\n0.196482 0.460277 0.208293 O\n0.803518 0.539723 0.208293 O\n0.460277 0.803518 0.791707 O\n0.539723 0.196482 0.791707 O\n0.193314 0.278338 0.099361 O\n0.806686 0.721662 0.099361 O\n0.278338 0.806686 0.900639 O\n0.721662 0.193314 0.900639 O\n0.266800 0.560226 0.378528 O\n0.733200 0.439774 0.378528 O\n0.560226 0.733200 0.621472 O\n0.439774 0.266800 0.621472 O\n0.000000 0.500000 0.332485 O\n0.500000 0.000000 0.667515 O\n0.004371 0.700355 0.203729 O\n0.995629 0.299645 0.203729 O\n0.700355 0.995629 0.796271 O\n0.299645 0.004371 0.796271 O\n0.216320 0.218689 0.261930 O\n0.783680 0.781311 0.261930 O\n0.218689 0.783680 0.738070 O\n0.781311 0.216320 0.738070 O\n0.428991 0.271481 0.376079 O\n0.571009 0.728519 0.376079 O\n0.271481 0.571009 0.623921 O\n0.728519 0.428991 0.623921 O\n0.232036 0.099229 0.640129 O\n0.767964 0.900771 0.640129 O\n0.099229 0.767964 0.359871 O\n0.900771 0.232036 0.359871 O\n0.118461 0.023614 0.064151 O\n0.881539 0.976386 0.064151 O\n0.023614 0.881539 0.935849 O\n0.976386 0.118461 0.935849 O\n",
"nsites": 86,
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"elements": [
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],
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"density_atomic": 0.05751252856989595,
"volume": 1495.326359985768,
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"formula_full": "Mo8 P9 Br1 N12 O56",
"formula_reduced": "Mo8P9Br(N3O14)4",
"formula_anonymous": "AB8C9D12E56",
"energy": -579.71138586,
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"spacegroup": 81
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{
"id": "mp-1217787",
"created_at": "2022-09-04T14:41:19.483433Z",
"structure_string": "Sr2 Sm2 Mn4 O12\n1.0\n5.539533 0.000000 0.000000\n0.000000 5.540362 0.000000\n0.000000 0.000000 7.725373\nSr Sm Mn O\n2 2 4 12\ndirect\n0.501651 0.266154 0.500000 Sr\n0.001651 0.733846 0.000000 Sr\n0.986002 0.786636 0.500000 Sm\n0.486002 0.213364 0.000000 Sm\n0.999392 0.254468 0.750618 Mn\n0.499392 0.745532 0.250618 Mn\n0.999392 0.254468 0.249382 Mn\n0.499392 0.745532 0.749382 Mn\n0.056601 0.229796 0.500000 O\n0.413241 0.743940 0.500000 O\n0.913241 0.256060 0.000000 O\n0.556601 0.770204 0.000000 O\n0.238272 0.988092 0.786010 O\n0.283588 0.467107 0.208133 O\n0.783588 0.532893 0.291867 O\n0.738272 0.011908 0.713990 O\n0.783588 0.532893 0.708133 O\n0.738272 0.011908 0.286010 O\n0.238272 0.988092 0.213990 O\n0.283588 0.467107 0.791867 O\n",
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"elements": [
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"density": 6.2170877981686,
"density_atomic": 0.08435274938029143,
"volume": 237.09956281132068,
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"formula_full": "Sr2 Sm2 Mn4 O12",
"formula_reduced": "SrSmMn2O6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 31
},
{
"id": "mp-1032958",
"created_at": "2022-09-04T14:41:19.549813Z",
"structure_string": "Ca1 Mg6 V1 O8\n1.0\n8.745175 0.000000 0.000000\n0.000000 4.385324 0.000000\n0.000000 0.000000 4.385324\nCa Mg V O\n1 6 1 8\ndirect\n0.000000 0.000000 0.000000 Ca\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.255463 0.000000 0.500000 Mg\n0.744537 0.000000 0.500000 Mg\n0.255463 0.500000 0.000000 Mg\n0.744537 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 V\n0.258705 0.000000 0.000000 O\n0.741295 0.000000 0.000000 O\n0.251457 0.500000 0.500000 O\n0.748543 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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"density_atomic": 0.09513670515072771,
"volume": 168.17904272226747,
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"formula_full": "Ca1 Mg6 V1 O8",
"formula_reduced": "CaMg6VO8",
"formula_anonymous": "ABC6D8",
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{
"id": "mp-1094554",
"created_at": "2022-09-04T14:41:19.726397Z",
"structure_string": "Mg4 Sb2\n1.0\n1.654835 -7.916474 0.000000\n1.654835 7.916474 0.000000\n0.000000 0.000000 5.471676\nMg Sb\n4 2\ndirect\n0.558435 0.441565 0.250000 Mg\n0.221928 0.778072 0.250000 Mg\n0.778072 0.221928 0.750000 Mg\n0.441565 0.558435 0.750000 Mg\n0.889046 0.110954 0.250000 Sb\n0.110954 0.889046 0.750000 Sb\n",
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{
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"density": 6.303898472657437,
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"formula_full": "Na1 Ce1 Mn1 W1 O6",
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{
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"structure_string": "U1 Cu2 P2\n1.0\n1.941730 -3.363176 0.000000\n1.941730 3.363176 0.000000\n0.000000 0.000000 6.350103\nU Cu P\n1 2 2\ndirect\n0.000000 0.000000 0.000000 U\n0.666667 0.333333 0.366408 Cu\n0.333333 0.666667 0.633592 Cu\n0.666667 0.333333 0.744020 P\n0.333333 0.666667 0.255980 P\n",
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{
"id": "mp-766383",
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"structure_string": "Li3 Cr4 P6 O24\n1.0\n6.358837 0.000000 0.000000\n-2.272678 8.171318 0.000000\n-2.542665 -0.938593 8.328112\nLi Cr P O\n3 4 6 24\ndirect\n0.739117 0.713128 0.294760 Li\n0.000000 0.500000 0.500000 Li\n0.260883 0.286872 0.705240 Li\n0.134313 0.376569 0.059479 Cr\n0.634758 0.059061 0.381410 Cr\n0.365242 0.940939 0.618590 Cr\n0.865687 0.623431 0.940521 Cr\n0.650154 0.354982 0.150996 P\n0.247861 0.714124 0.282168 P\n0.132177 0.147525 0.352077 P\n0.867823 0.852475 0.647923 P\n0.752139 0.285876 0.717832 P\n0.349846 0.645018 0.849004 P\n0.825184 0.404134 0.049030 O\n0.415149 0.353612 0.026361 O\n0.626418 0.177412 0.191486 O\n0.025781 0.736382 0.159035 O\n0.468922 0.834051 0.263635 O\n0.128307 0.193130 0.181652 O\n0.730116 0.479133 0.295890 O\n0.907153 0.013086 0.344203 O\n0.264321 0.536757 0.252018 O\n0.328479 0.059032 0.412051 O\n0.825462 0.702541 0.533862 O\n0.225520 0.737310 0.452266 O\n0.774480 0.262690 0.547734 O\n0.174538 0.297459 0.466138 O\n0.671521 0.940968 0.587949 O\n0.735679 0.463243 0.747982 O\n0.092847 0.986914 0.655797 O\n0.269884 0.520867 0.704110 O\n0.871693 0.806870 0.818348 O\n0.531078 0.165949 0.736365 O\n0.974219 0.263618 0.840965 O\n0.373582 0.822588 0.808514 O\n0.584851 0.646388 0.973639 O\n0.174816 0.595866 0.950970 O\n",
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"formula_full": "Li3 Cr4 P6 O24",
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"energy": -287.49132383,
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{
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"structure_string": "Li2 Co4 O2 F6\n1.0\n2.993142 -5.184273 0.000000\n2.993142 5.184273 0.000000\n0.000000 0.000000 5.164278\nLi Co O F\n2 4 2 6\ndirect\n0.333333 0.666667 0.026033 Li\n0.666667 0.333333 0.973967 Li\n0.500000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.333333 0.666667 0.667296 O\n0.666667 0.333333 0.332704 O\n0.171246 0.828754 0.219634 F\n0.171246 0.342492 0.219634 F\n0.342492 0.171246 0.780366 F\n0.657508 0.828754 0.219634 F\n0.828754 0.657508 0.780366 F\n0.828754 0.171246 0.780366 F\n",
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{
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{
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"formula_full": "Bi20 O28 F4",
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"spacegroup": 73
},
{
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"created_at": "2022-09-04T14:41:19.415278Z",
"structure_string": "Na8 Co4 O12\n1.0\n2.819853 7.443311 0.000000\n-2.819853 7.443311 0.000000\n0.000000 2.098806 10.349830\nNa Co O\n8 4 12\ndirect\n0.609901 0.247345 0.661642 Na\n0.487110 0.163000 0.377118 Na\n0.163000 0.487110 0.877118 Na\n0.247345 0.609901 0.161642 Na\n0.752655 0.390099 0.838358 Na\n0.837000 0.512890 0.122882 Na\n0.512890 0.837000 0.622882 Na\n0.390099 0.752655 0.338358 Na\n0.284123 0.963018 0.973740 Co\n0.963018 0.284123 0.473740 Co\n0.036982 0.715877 0.526260 Co\n0.715877 0.036982 0.026260 Co\n0.594081 0.228599 0.888280 O\n0.604032 0.170993 0.165244 O\n0.281726 0.054614 0.442708 O\n0.054614 0.281726 0.942708 O\n0.170993 0.604032 0.665244 O\n0.771401 0.405919 0.611720 O\n0.228599 0.594081 0.388280 O\n0.829007 0.395968 0.334756 O\n0.945386 0.718274 0.057292 O\n0.718274 0.945386 0.557292 O\n0.395968 0.829007 0.834756 O\n0.405919 0.771401 0.111720 O\n",
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]
}