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{
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{
"id": "mp-1215133",
"created_at": "2022-09-04T14:43:58.864557Z",
"structure_string": "Ba20 Ga4 Ru8 O44\n1.0\n5.917700 0.000000 0.000000\n0.000000 11.232891 0.000000\n0.000000 0.000000 19.026701\nBa Ga Ru O\n20 4 8 44\ndirect\n0.250000 0.606710 0.526545 Ba\n0.750000 0.393290 0.473455 Ba\n0.750000 0.106710 0.973455 Ba\n0.250000 0.893290 0.026545 Ba\n0.250000 0.808616 0.362005 Ba\n0.750000 0.191384 0.637995 Ba\n0.750000 0.308616 0.137995 Ba\n0.250000 0.691384 0.862005 Ba\n0.250000 0.131309 0.249953 Ba\n0.750000 0.868691 0.750047 Ba\n0.750000 0.631309 0.250047 Ba\n0.250000 0.368691 0.749953 Ba\n0.250000 0.452540 0.330720 Ba\n0.750000 0.547460 0.669280 Ba\n0.750000 0.952540 0.169280 Ba\n0.250000 0.047460 0.830720 Ba\n0.250000 0.528785 0.067585 Ba\n0.750000 0.471215 0.932415 Ba\n0.750000 0.028785 0.432415 Ba\n0.250000 0.971215 0.567585 Ba\n0.250000 0.761655 0.188403 Ga\n0.750000 0.238345 0.811597 Ga\n0.750000 0.261655 0.311597 Ga\n0.250000 0.738345 0.688403 Ga\n0.250000 0.204546 0.440858 Ru\n0.750000 0.795454 0.559142 Ru\n0.750000 0.704546 0.059142 Ru\n0.250000 0.295454 0.940858 Ru\n0.250000 0.209322 0.064235 Ru\n0.750000 0.790678 0.935765 Ru\n0.750000 0.709322 0.435765 Ru\n0.250000 0.290678 0.564235 Ru\n0.250000 0.042931 0.410324 O\n0.750000 0.957069 0.589676 O\n0.750000 0.542931 0.089676 O\n0.250000 0.457069 0.910324 O\n0.250000 0.308204 0.148851 O\n0.750000 0.691796 0.851149 O\n0.750000 0.808204 0.351149 O\n0.250000 0.191796 0.648851 O\n0.250000 0.638595 0.251496 O\n0.750000 0.361405 0.748504 O\n0.750000 0.138595 0.248504 O\n0.250000 0.861405 0.751496 O\n0.016006 0.106007 0.098659 O\n0.983994 0.893993 0.901341 O\n0.983994 0.606007 0.401341 O\n0.516006 0.893993 0.901341 O\n0.016006 0.393993 0.598659 O\n0.483994 0.106007 0.098659 O\n0.483994 0.393993 0.598659 O\n0.516006 0.606007 0.401341 O\n0.014427 0.324419 0.017165 O\n0.985573 0.675581 0.982835 O\n0.985573 0.824419 0.482835 O\n0.514427 0.675581 0.982835 O\n0.014427 0.175581 0.517165 O\n0.485573 0.324419 0.017165 O\n0.485573 0.175581 0.517165 O\n0.514427 0.824419 0.482835 O\n0.250000 0.382846 0.469788 O\n0.750000 0.617154 0.530212 O\n0.750000 0.882846 0.030212 O\n0.250000 0.117154 0.969788 O\n0.250000 0.910062 0.229350 O\n0.750000 0.089938 0.770650 O\n0.750000 0.410062 0.270650 O\n0.250000 0.589938 0.729350 O\n0.490984 0.247604 0.367359 O\n0.509016 0.752396 0.632641 O\n0.509016 0.747604 0.132641 O\n0.990984 0.752396 0.632641 O\n0.490984 0.252396 0.867359 O\n0.009016 0.247604 0.367359 O\n0.009016 0.252396 0.867359 O\n0.990984 0.747604 0.132641 O\n",
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"elements": [
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"Ru",
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],
"chemical_system": "Ba-Ga-O-Ru",
"density": 5.9580249031829515,
"density_atomic": 0.06009047120040728,
"volume": 1264.7595946873669,
"volume_molar": 10.021789877326146,
"formula_full": "Ba20 Ga4 Ru8 O44",
"formula_reduced": "Ba5GaRu2O11",
"formula_anonymous": "AB2C5D11",
"energy": -530.80715919,
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"updated_at": "2021-11-28T01:36:07.658000Z",
"spacegroup": 62
},
{
"id": "mp-1181105",
"created_at": "2022-09-04T14:43:58.882207Z",
"structure_string": "Hg4 N4 O16\n1.0\n8.455801 0.000000 0.000000\n0.000000 6.682321 0.000000\n0.000000 4.978734 7.923518\nHg N O\n4 4 16\ndirect\n0.539162 0.179068 0.606156 Hg\n0.960838 0.179068 0.106156 Hg\n0.460838 0.820932 0.393844 Hg\n0.039162 0.820932 0.893844 Hg\n0.554403 0.780066 0.947485 N\n0.945597 0.780066 0.447485 N\n0.445597 0.219934 0.052515 N\n0.054403 0.219934 0.552515 N\n0.554849 0.547239 0.605833 O\n0.945151 0.547239 0.105833 O\n0.445151 0.452761 0.394167 O\n0.054849 0.452761 0.894167 O\n0.419329 0.862683 0.932781 O\n0.080671 0.862683 0.432781 O\n0.580671 0.137317 0.067219 O\n0.919329 0.137317 0.567219 O\n0.611718 0.611747 0.076792 O\n0.888282 0.611747 0.576792 O\n0.388282 0.388253 0.923208 O\n0.111718 0.388253 0.423208 O\n0.649904 0.883039 0.810111 O\n0.850096 0.883039 0.310111 O\n0.350096 0.116961 0.189889 O\n0.149904 0.116961 0.689889 O\n",
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"elements": [
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"density_atomic": 0.0536057164841337,
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"formula_full": "Hg4 N4 O16",
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"updated_at": "2021-11-28T01:36:22.418000Z",
"spacegroup": 14
},
{
"id": "mp-1214842",
"created_at": "2022-09-04T14:43:58.893246Z",
"structure_string": "Al8 Cr4 Si3\n1.0\n4.902946 0.026614 0.560654\n0.825706 4.856779 1.487205\n0.088059 0.059504 8.898848\nAl Cr Si\n8 4 3\ndirect\n0.054673 0.147583 0.180626 Al\n0.945327 0.852417 0.819374 Al\n0.580088 0.041490 0.122950 Al\n0.419912 0.958510 0.877050 Al\n0.176606 0.645232 0.135600 Al\n0.823394 0.354768 0.864400 Al\n0.495242 0.225915 0.371288 Al\n0.504758 0.774085 0.628712 Al\n0.323554 0.739340 0.376356 Cr\n0.676446 0.260660 0.623644 Cr\n0.703210 0.549203 0.100545 Cr\n0.296790 0.450797 0.899455 Cr\n0.000000 0.000000 0.500000 Si\n0.161415 0.413942 0.625830 Si\n0.838585 0.586058 0.374170 Si\n",
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"elements": [
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],
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"density": 3.9973715061377355,
"density_atomic": 0.07106786748384601,
"volume": 211.06585199576384,
"volume_molar": 8.473788468985445,
"formula_full": "Al8 Cr4 Si3",
"formula_reduced": "Al8Cr4Si3",
"formula_anonymous": "A3B4C8",
"energy": -86.85294185000001,
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"updated_at": "2021-11-28T01:36:21.414000Z",
"spacegroup": 2
},
{
"id": "mp-766967",
"created_at": "2022-09-04T14:43:58.895675Z",
"structure_string": "Li4 Mn6 Si12 O32\n1.0\n7.077739 0.000000 0.000000\n1.434182 9.756444 0.000000\n3.478173 1.502021 9.631921\nLi Mn Si O\n4 6 12 32\ndirect\n0.907620 0.885460 0.467459 Li\n0.829986 0.584165 0.818828 Li\n0.170014 0.415835 0.181172 Li\n0.092380 0.114540 0.532541 Li\n0.421683 0.859381 0.472790 Mn\n0.844216 0.883568 0.115111 Mn\n0.349010 0.874865 0.111322 Mn\n0.650990 0.125135 0.888678 Mn\n0.155784 0.116432 0.884889 Mn\n0.578317 0.140619 0.527210 Mn\n0.987902 0.863773 0.763726 Si\n0.548661 0.866129 0.767774 Si\n0.217687 0.680791 0.937779 Si\n0.257062 0.606557 0.355875 Si\n0.649421 0.594845 0.135144 Si\n0.805957 0.603141 0.374542 Si\n0.194043 0.396859 0.625458 Si\n0.350579 0.405155 0.864856 Si\n0.742938 0.393443 0.644125 Si\n0.782313 0.319209 0.062221 Si\n0.451339 0.133871 0.232226 Si\n0.012098 0.136227 0.236274 Si\n0.939564 0.979585 0.867953 O\n0.451067 0.978560 0.875199 O\n0.119589 0.916239 0.605468 O\n0.548891 0.927246 0.611592 O\n0.783415 0.806951 0.755589 O\n0.069891 0.713376 0.840400 O\n0.263454 0.770305 0.355726 O\n0.438614 0.721871 0.832898 O\n0.650064 0.757152 0.074787 O\n0.736494 0.766810 0.376320 O\n0.136476 0.761160 0.069812 O\n0.245980 0.509028 0.984672 O\n0.221514 0.451606 0.757284 O\n0.048289 0.559848 0.348210 O\n0.416548 0.554250 0.212663 O\n0.307820 0.502515 0.486102 O\n0.692180 0.497485 0.513898 O\n0.583452 0.445750 0.787337 O\n0.951711 0.440152 0.651790 O\n0.778486 0.548394 0.242716 O\n0.754020 0.490972 0.015328 O\n0.863524 0.238840 0.930188 O\n0.263506 0.233190 0.623680 O\n0.349936 0.242848 0.925213 O\n0.561386 0.278129 0.167102 O\n0.736546 0.229695 0.644274 O\n0.930109 0.286624 0.159600 O\n0.216585 0.193049 0.244411 O\n0.451109 0.072754 0.388408 O\n0.880411 0.083761 0.394532 O\n0.548933 0.021440 0.124801 O\n0.060436 0.020415 0.132047 O\n",
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"O"
],
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"volume": 665.1184751439455,
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"formula_full": "Li4 Mn6 Si12 O32",
"formula_reduced": "Li2Mn3(Si3O8)2",
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"spacegroup": 2
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{
"id": "mp-759488",
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"structure_string": "W3 O7 F1\n1.0\n3.189367 -5.561242 0.000000\n3.189367 5.561242 0.000000\n0.000000 0.000000 3.885729\nW O F\n3 7 1\ndirect\n0.000000 0.000000 0.000000 W\n0.695277 0.304723 0.000000 W\n0.304723 0.695277 0.000000 W\n0.341035 0.040964 0.000000 O\n0.040964 0.341035 0.000000 O\n0.000000 0.000000 0.500000 O\n0.691274 0.308726 0.500000 O\n0.308726 0.691274 0.500000 O\n0.658965 0.959036 0.000000 O\n0.959036 0.658965 0.000000 O\n0.500000 0.500000 0.000000 F\n",
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"elements": [
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],
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"density": 8.222085647408411,
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"formula_full": "W3 O7 F1",
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"formula_anonymous": "AB3C7",
"energy": -99.18298026,
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"spacegroup": 65
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{
"id": "mp-1392663",
"created_at": "2022-09-04T14:43:58.936133Z",
"structure_string": "Li3 Mn2 Fe2 O8\n1.0\n5.882232 0.000000 0.000000\n-2.884346 5.172396 0.000000\n-0.080961 -3.335957 4.914696\nLi Mn Fe O\n3 2 2 8\ndirect\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.000000 0.500000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Fe\n0.000000 0.000000 0.000000 Fe\n0.993893 0.732352 0.230565 O\n0.485475 0.272937 0.752960 O\n0.534923 0.273835 0.218779 O\n0.019148 0.262176 0.218597 O\n0.980852 0.737824 0.781403 O\n0.465077 0.726165 0.781221 O\n0.514526 0.727063 0.247040 O\n0.006107 0.267648 0.769435 O\n",
"nsites": 15,
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],
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"density": 4.113117146281898,
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"formula_full": "Li3 Mn2 Fe2 O8",
"formula_reduced": "Li3Mn2(FeO4)2",
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"energy": -75.26105419000001,
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"spacegroup": 2
},
{
"id": "mp-1093556",
"created_at": "2022-09-04T14:43:58.942734Z",
"structure_string": "Hf1 Ga1 Pd2\n1.0\n-4.838379 5.618665 7.946805\n4.838379 -5.618665 7.946805\n4.838379 5.618665 -7.946805\nHf Ga Pd\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Hf\n0.000000 0.000000 0.000000 Ga\n0.000000 0.259084 0.259084 Pd\n0.000000 0.740916 0.740916 Pd\n",
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"elements": [
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"Pd"
],
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"volume": 864.1429104114043,
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"formula_full": "Hf1 Ga1 Pd2",
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"formula_anonymous": "ABC2",
"energy": -16.31139392,
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"spacegroup": 71
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{
"id": "mp-1043523",
"created_at": "2022-09-04T14:43:58.939725Z",
"structure_string": "Mn4 Zn4 Si16 O40\n1.0\n7.371357 0.000000 0.000000\n0.000000 7.371357 0.000000\n0.000000 0.000000 14.964279\nMn Zn Si O\n4 4 16 40\ndirect\n0.500000 0.000000 0.557301 Mn\n0.000000 0.500000 0.942699 Mn\n0.000000 0.500000 0.442699 Mn\n0.500000 0.000000 0.057301 Mn\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.000000 Zn\n0.151626 0.236381 0.645804 Si\n0.848374 0.763619 0.645804 Si\n0.236381 0.151626 0.854196 Si\n0.736381 0.348374 0.645804 Si\n0.263619 0.651626 0.645804 Si\n0.348374 0.736381 0.854196 Si\n0.651626 0.263619 0.854196 Si\n0.763619 0.848374 0.854196 Si\n0.348374 0.263619 0.354196 Si\n0.651626 0.736381 0.354196 Si\n0.263619 0.348374 0.145804 Si\n0.763619 0.151626 0.354196 Si\n0.236381 0.848374 0.354196 Si\n0.151626 0.763619 0.145804 Si\n0.848374 0.236381 0.145804 Si\n0.736381 0.651626 0.145804 Si\n0.222597 0.085595 0.575176 O\n0.777403 0.914405 0.575176 O\n0.085595 0.222597 0.924824 O\n0.585595 0.277403 0.575176 O\n0.414405 0.722597 0.575176 O\n0.277403 0.585595 0.924824 O\n0.722597 0.414405 0.924824 O\n0.914405 0.777403 0.924824 O\n0.277403 0.414405 0.424824 O\n0.722597 0.585595 0.424824 O\n0.414405 0.277403 0.075176 O\n0.914405 0.222597 0.424824 O\n0.085595 0.777403 0.424824 O\n0.222597 0.914405 0.075176 O\n0.777403 0.085595 0.075176 O\n0.257915 0.065475 0.372704 O\n0.585595 0.722597 0.075176 O\n0.757915 0.565475 0.627296 O\n0.434525 0.242085 0.872704 O\n0.934525 0.257915 0.627296 O\n0.065475 0.742085 0.627296 O\n0.257915 0.934525 0.872704 O\n0.742085 0.065475 0.872704 O\n0.565475 0.757915 0.872704 O\n0.683400 0.683400 0.250000 O\n0.816600 0.183400 0.250000 O\n0.183400 0.816600 0.250000 O\n0.316600 0.316600 0.250000 O\n0.816600 0.816600 0.750000 O\n0.683400 0.316600 0.750000 O\n0.316600 0.683400 0.750000 O\n0.183400 0.183400 0.750000 O\n0.934525 0.742085 0.127296 O\n0.757915 0.434525 0.127296 O\n0.242085 0.565475 0.127296 O\n0.434525 0.757915 0.372704 O\n0.565475 0.242085 0.372704 O\n0.065475 0.257915 0.127296 O\n0.742085 0.934525 0.372704 O\n0.242085 0.434525 0.627296 O\n",
"nsites": 64,
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"elements": [
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"O"
],
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"volume": 813.1125917731847,
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"formula_full": "Mn4 Zn4 Si16 O40",
"formula_reduced": "MnZn(Si2O5)2",
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}