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{
"id": "mp-28458",
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"structure_string": "Er2 Se2 I2\n1.0\n4.202814 0.000000 0.000000\n0.000000 5.613280 0.000000\n0.000000 0.000000 9.819798\nEr Se I\n2 2 2\ndirect\n0.500000 0.000000 0.883647 Er\n0.000000 0.500000 0.116353 Er\n0.500000 0.500000 0.920745 Se\n0.000000 0.000000 0.079255 Se\n0.000000 0.000000 0.661441 I\n0.500000 0.500000 0.338559 I\n",
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{
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"created_at": "2022-09-04T14:40:23.176546Z",
"structure_string": "Ce2 Ni1 Ru3\n1.0\n4.492498 -2.670937 0.000000\n4.492498 2.670937 0.000000\n2.904539 0.000000 4.345123\nCe Ni Ru\n2 1 3\ndirect\n0.624695 0.624695 0.624695 Ce\n0.375305 0.375305 0.375305 Ce\n0.000000 0.000000 0.000000 Ni\n0.000000 0.500000 0.000000 Ru\n0.500000 0.000000 0.000000 Ru\n0.000000 0.000000 0.500000 Ru\n",
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"updated_at": "2021-11-28T01:34:46.201000Z",
"spacegroup": 166
},
{
"id": "mp-1104796",
"created_at": "2022-09-04T14:40:23.181072Z",
"structure_string": "Tb1 Mn4 Al8\n1.0\n0.000000 0.000000 5.150935\n-4.394372 4.394372 2.575467\n-4.394372 -4.394372 2.575467\nTb Mn Al\n1 4 8\ndirect\n0.000000 0.000000 0.000000 Tb\n0.000000 0.000000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.336664 0.663336 Al\n0.000000 0.663336 0.336664 Al\n0.663336 0.336664 0.336664 Al\n0.336664 0.663336 0.663336 Al\n0.500000 0.774746 0.225254 Al\n0.500000 0.225254 0.774746 Al\n0.725254 0.774746 0.774746 Al\n0.274746 0.225254 0.225254 Al\n",
"nsites": 13,
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],
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"density": 4.96264319069652,
"density_atomic": 0.06534820300808286,
"volume": 198.93431497101827,
"volume_molar": 9.215464974997287,
"formula_full": "Tb1 Mn4 Al8",
"formula_reduced": "Tb(MnAl2)4",
"formula_anonymous": "AB4C8",
"energy": -75.68929858,
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"updated_at": "2021-11-28T01:34:52.633000Z",
"spacegroup": 139
},
{
"id": "mp-756879",
"created_at": "2022-09-04T14:40:23.205012Z",
"structure_string": "Li2 Mn3 Fe1 O8\n1.0\n5.131995 -2.976974 0.000000\n5.131995 2.976974 0.000000\n3.405108 0.000000 4.858496\nLi Mn Fe O\n2 3 1 8\ndirect\n0.120891 0.120891 0.120891 Li\n0.879109 0.879109 0.879109 Li\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.500000 Fe\n0.260491 0.260491 0.260491 O\n0.707874 0.259008 0.259008 O\n0.259008 0.259008 0.707874 O\n0.259008 0.707874 0.259008 O\n0.740992 0.292126 0.740992 O\n0.740992 0.740992 0.292126 O\n0.292126 0.740992 0.740992 O\n0.739509 0.739509 0.739509 O\n",
"nsites": 14,
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"elements": [
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"O"
],
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"density": 4.055155627204906,
"density_atomic": 0.09430504448290024,
"volume": 148.45441277044873,
"volume_molar": 6.385809786762742,
"formula_full": "Li2 Mn3 Fe1 O8",
"formula_reduced": "Li2Mn3FeO8",
"formula_anonymous": "AB2C3D8",
"energy": -107.17358801,
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"updated_at": "2021-11-28T01:34:50.352000Z",
"spacegroup": 166
},
{
"id": "mp-9956",
"created_at": "2022-09-04T14:40:23.207942Z",
"structure_string": "Al2 Cr4 C2\n1.0\n1.421502 -2.462114 0.000000\n1.421502 2.462114 0.000000\n0.000000 0.000000 12.707956\nAl Cr C\n2 4 2\ndirect\n0.666667 0.333333 0.250000 Al\n0.333333 0.666667 0.750000 Al\n0.333333 0.666667 0.415270 Cr\n0.666667 0.333333 0.915270 Cr\n0.666667 0.333333 0.584730 Cr\n0.333333 0.666667 0.084730 Cr\n0.000000 0.000000 0.500000 C\n0.000000 0.000000 0.000000 C\n",
"nsites": 8,
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"elements": [
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],
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"density": 5.338343764116955,
"density_atomic": 0.08993498285173612,
"volume": 88.95314977919703,
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"formula_full": "Al2 Cr4 C2",
"formula_reduced": "AlCr2C",
"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:34:50.459000Z",
"spacegroup": 194
},
{
"id": "mp-766419",
"created_at": "2022-09-04T14:40:23.208904Z",
"structure_string": "Li4 Cr8 P8 O32\n1.0\n10.857831 0.000000 0.000000\n0.000000 5.642316 0.000000\n0.000000 0.416418 10.249544\nLi Cr P O\n4 8 8 32\ndirect\n0.874687 0.880015 0.903546 Li\n0.625313 0.880015 0.403546 Li\n0.374687 0.119985 0.596454 Li\n0.125313 0.119985 0.096454 Li\n0.098630 0.869365 0.732644 Cr\n0.401370 0.869365 0.232644 Cr\n0.628312 0.660729 0.983304 Cr\n0.871688 0.660729 0.483304 Cr\n0.128312 0.339271 0.516696 Cr\n0.371688 0.339271 0.016696 Cr\n0.598630 0.130635 0.767356 Cr\n0.901370 0.130635 0.267356 Cr\n0.359684 0.881792 0.911564 P\n0.140316 0.881792 0.411564 P\n0.607281 0.637991 0.661358 P\n0.892719 0.637991 0.161358 P\n0.107281 0.362009 0.838642 P\n0.392719 0.362009 0.338642 P\n0.859684 0.118208 0.588436 P\n0.640316 0.118208 0.088436 P\n0.192016 0.940223 0.549290 O\n0.935699 0.891576 0.632599 O\n0.307984 0.940223 0.049290 O\n0.564301 0.891576 0.132599 O\n0.528446 0.874941 0.647544 O\n0.262965 0.835645 0.809176 O\n0.971554 0.874941 0.147544 O\n0.237035 0.835645 0.309176 O\n0.445783 0.664702 0.927241 O\n0.054217 0.664702 0.427241 O\n0.680016 0.645497 0.791717 O\n0.819984 0.645497 0.291717 O\n0.694754 0.641000 0.542078 O\n0.026724 0.591626 0.837215 O\n0.805246 0.641000 0.042078 O\n0.473276 0.591626 0.337215 O\n0.526724 0.408374 0.662785 O\n0.194754 0.359000 0.957922 O\n0.973276 0.408374 0.162785 O\n0.305246 0.359000 0.457922 O\n0.180016 0.354503 0.708283 O\n0.319984 0.354503 0.208283 O\n0.945783 0.335298 0.572759 O\n0.554217 0.335298 0.072759 O\n0.762965 0.164355 0.690824 O\n0.028446 0.125059 0.852456 O\n0.737035 0.164355 0.190824 O\n0.471554 0.125059 0.352456 O\n0.435699 0.108424 0.867401 O\n0.692016 0.059777 0.950710 O\n0.064301 0.108424 0.367401 O\n0.807984 0.059777 0.450710 O\n",
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"elements": [
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"P",
"O"
],
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"density": 3.1826691806885252,
"density_atomic": 0.08281296162074042,
"volume": 627.9210280891181,
"volume_molar": 7.2719784948395825,
"formula_full": "Li4 Cr8 P8 O32",
"formula_reduced": "LiCr2(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -415.87415146,
"energy_per_atom": -7.997579835769231,
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"updated_at": "2021-11-28T01:34:54.139000Z",
"spacegroup": 14
},
{
"id": "mp-1226382",
"created_at": "2022-09-04T14:40:23.209539Z",
"structure_string": "Cr4 Cd2 Se2 S6\n1.0\n-3.695170 3.705081 5.234858\n3.695170 -3.705081 5.234858\n3.695170 3.705081 -5.234858\nCr Cd Se S\n4 2 2 6\ndirect\n0.620490 0.371078 0.750588 Cr\n0.620490 0.869903 0.249412 Cr\n0.616402 0.374492 0.241911 Cr\n0.132581 0.374492 0.758089 Cr\n0.246612 0.746612 0.500000 Cd\n0.014756 0.014756 0.000000 Cd\n0.861493 0.138354 0.276861 Se\n0.861493 0.584632 0.723139 Se\n0.856758 0.143006 0.713752 S\n0.429253 0.143006 0.286248 S\n0.388751 0.608783 0.220032 S\n0.388751 0.168718 0.779968 S\n0.390792 0.606085 0.784707 S\n0.821378 0.606085 0.215293 S\n",
"nsites": 14,
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],
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"density": 4.53605581044868,
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"volume": 286.67975665108156,
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"formula_full": "Cr4 Cd2 Se2 S6",
"formula_reduced": "Cr2CdSeS3",
"formula_anonymous": "ABC2D3",
"energy": -85.45563989,
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{
"id": "mp-1042890",
"created_at": "2022-09-04T14:40:23.213221Z",
"structure_string": "Mg2 Cu2 Ge4 O12\n1.0\n4.697547 5.040068 0.000000\n-4.697547 5.040068 0.000000\n0.000000 1.565170 5.069895\nMg Cu Ge O\n2 2 4 12\ndirect\n0.753653 0.246347 0.750000 Mg\n0.246347 0.753653 0.250000 Mg\n0.106947 0.893053 0.750000 Cu\n0.893053 0.106947 0.250000 Cu\n0.203470 0.387456 0.775763 Ge\n0.612544 0.796530 0.724237 Ge\n0.796530 0.612544 0.224237 Ge\n0.387456 0.203470 0.275763 Ge\n0.412230 0.295495 0.559234 O\n0.704505 0.587770 0.940766 O\n0.587770 0.704505 0.440766 O\n0.295495 0.412230 0.059234 O\n0.620512 0.134549 0.117378 O\n0.865451 0.379488 0.382622 O\n0.379488 0.865451 0.882622 O\n0.134549 0.620512 0.617378 O\n0.016422 0.204596 0.879974 O\n0.795404 0.983578 0.620026 O\n0.983578 0.795404 0.120026 O\n0.204596 0.016422 0.379974 O\n",
"nsites": 20,
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"elements": [
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"density_atomic": 0.08330930378346672,
"volume": 240.06922506498165,
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"formula_full": "Mg2 Cu2 Ge4 O12",
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"spacegroup": 15
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{
"id": "mp-675128",
"created_at": "2022-09-04T14:40:23.175834Z",
"structure_string": "Sc8 Ti6 O24\n1.0\n5.923499 0.000000 0.000000\n-0.911412 6.020604 0.000000\n-2.054923 -2.324474 11.756009\nSc Ti O\n8 6 24\ndirect\n0.385128 0.863196 0.093229 Sc\n0.305417 0.614429 0.817569 Sc\n0.298633 0.615938 0.316090 Sc\n0.864984 0.691010 0.447890 Sc\n0.694583 0.385571 0.182431 Sc\n0.135016 0.308990 0.552110 Sc\n0.614872 0.136804 0.906771 Sc\n0.701367 0.384062 0.683910 Sc\n0.396195 0.847088 0.587530 Ti\n0.010690 0.014690 0.760234 Ti\n0.845852 0.660823 0.943943 Ti\n0.154148 0.339177 0.056057 Ti\n0.603805 0.152912 0.412470 Ti\n0.989310 0.985310 0.239766 Ti\n0.310863 0.953012 0.803833 O\n0.027565 0.874116 0.089677 O\n0.323275 0.970822 0.298236 O\n0.596746 0.817093 0.960169 O\n0.086834 0.910529 0.595252 O\n0.915489 0.692866 0.794682 O\n0.569233 0.826046 0.463488 O\n0.178563 0.575372 0.964165 O\n0.924637 0.686547 0.277518 O\n0.416105 0.578575 0.159344 O\n0.185042 0.576139 0.461408 O\n0.583895 0.421425 0.840656 O\n0.421662 0.592386 0.659520 O\n0.821437 0.424628 0.035835 O\n0.578338 0.407614 0.340480 O\n0.084511 0.307134 0.205318 O\n0.814958 0.423861 0.538592 O\n0.403254 0.182907 0.039831 O\n0.075363 0.313453 0.722482 O\n0.972435 0.125884 0.910323 O\n0.430767 0.173954 0.536512 O\n0.689137 0.046988 0.196167 O\n0.913166 0.089471 0.404748 O\n0.676725 0.029178 0.701764 O\n",
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"formula_full": "Sc8 Ti6 O24",
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{
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{
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}