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{
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{
"id": "mp-9873",
"created_at": "2022-09-04T14:48:29.206609Z",
"structure_string": "Eu2 Zn2 Ge2\n1.0\n2.176493 -3.769796 0.000000\n2.176493 3.769796 0.000000\n0.000000 0.000000 8.505327\nEu Zn Ge\n2 2 2\ndirect\n0.000000 0.000000 0.500000 Eu\n0.000000 0.000000 0.000000 Eu\n0.666667 0.333333 0.750000 Zn\n0.333333 0.666667 0.250000 Zn\n0.666667 0.333333 0.250000 Ge\n0.333333 0.666667 0.750000 Ge\n",
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{
"id": "mp-1233010",
"created_at": "2022-09-04T14:48:29.207198Z",
"structure_string": "Rb2 Li1 Nd2 W4 O16\n1.0\n7.056816 0.083200 3.605016\n-1.707668 6.847587 3.605016\n0.121114 0.156925 7.616771\nRb Li Nd W O\n2 1 2 4 16\ndirect\n0.793602 0.206398 0.750000 Rb\n0.210299 0.789701 0.250000 Rb\n0.506465 0.493535 0.750000 Li\n0.221791 0.778209 0.750000 Nd\n0.771767 0.228233 0.250000 Nd\n0.694028 0.711095 0.798722 W\n0.704869 0.694603 0.290551 W\n0.305397 0.295131 0.209449 W\n0.288905 0.305972 0.701278 W\n0.585816 0.378364 0.473027 O\n0.231318 0.039982 0.809021 O\n0.059002 0.364609 0.865273 O\n0.364513 0.064040 0.366932 O\n0.756486 0.643500 0.546764 O\n0.356500 0.243514 0.953236 O\n0.635391 0.940998 0.634727 O\n0.414060 0.622254 0.539176 O\n0.041547 0.236490 0.311309 O\n0.763510 0.958453 0.188691 O\n0.377746 0.585940 0.960824 O\n0.935960 0.635487 0.133068 O\n0.250555 0.367847 0.439575 O\n0.632153 0.749445 0.060425 O\n0.960018 0.768682 0.690979 O\n0.621636 0.414184 0.026973 O\n",
"nsites": 25,
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"elements": [
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"formula_full": "Rb2 Li1 Nd2 W4 O16",
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"spacegroup": 5
},
{
"id": "mp-1047052",
"created_at": "2022-09-04T14:48:29.207842Z",
"structure_string": "Nb4 Zn4 W2 O16\n1.0\n5.389645 0.000000 0.000000\n-0.177608 5.911333 0.000000\n-0.127978 -2.489492 9.893670\nNb Zn W O\n4 4 2 16\ndirect\n0.707671 0.240589 0.243489 Nb\n0.728734 0.018453 0.768016 Nb\n0.292329 0.759411 0.756511 Nb\n0.271266 0.981547 0.231984 Nb\n0.781554 0.433541 0.565022 Zn\n0.725668 0.857221 0.440972 Zn\n0.218446 0.566459 0.434978 Zn\n0.274332 0.142779 0.559028 Zn\n0.754829 0.638765 0.994421 W\n0.245171 0.361235 0.005579 W\n0.087011 0.191446 0.137182 O\n0.406859 0.089712 0.877046 O\n0.912989 0.808554 0.862818 O\n0.593141 0.910288 0.122954 O\n0.594223 0.429639 0.114680 O\n0.898053 0.326540 0.895090 O\n0.405777 0.570361 0.885320 O\n0.101947 0.673460 0.104910 O\n0.416332 0.290657 0.368963 O\n0.079468 0.937822 0.653108 O\n0.357510 0.847445 0.388458 O\n0.140433 0.459039 0.611951 O\n0.642490 0.152555 0.611542 O\n0.859567 0.540961 0.388049 O\n0.920532 0.062178 0.346892 O\n0.583668 0.709343 0.631037 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
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"Zn",
"W",
"O"
],
"chemical_system": "Nb-O-W-Zn",
"density": 6.6215223142325605,
"density_atomic": 0.08248411937257592,
"volume": 315.21219111959635,
"volume_molar": 7.300969939193197,
"formula_full": "Nb4 Zn4 W2 O16",
"formula_reduced": "Nb2Zn2WO8",
"formula_anonymous": "AB2C2D8",
"energy": -210.05173072,
"energy_per_atom": -8.07891272,
"energy_above_hull": null,
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"spacegroup": 2
},
{
"id": "mp-1094941",
"created_at": "2022-09-04T14:48:29.208235Z",
"structure_string": "Mg2 Sb2\n1.0\n3.130970 0.000000 0.000000\n0.000000 5.619920 0.000000\n0.000000 0.000000 5.625007\nMg Sb\n2 2\ndirect\n0.500000 0.750000 0.259129 Mg\n0.500000 0.250000 0.740871 Mg\n0.000000 0.750000 0.755843 Sb\n0.000000 0.250000 0.244157 Sb\n",
"nsites": 4,
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"elements": [
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],
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"density": 4.901095321238446,
"density_atomic": 0.040413632167699484,
"volume": 98.97650335910645,
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"formula_full": "Mg2 Sb2",
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"formula_anonymous": "AB",
"energy": -12.33000876,
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"updated_at": "2021-11-28T01:39:53.988000Z",
"spacegroup": 51
},
{
"id": "mp-771063",
"created_at": "2022-09-04T14:48:29.209205Z",
"structure_string": "Li4 Fe3 Ni1 P4 O16\n1.0\n6.063800 0.000000 0.000000\n0.000000 4.741944 0.000000\n0.000000 0.057612 10.372293\nLi Fe Ni P O\n4 3 1 4 16\ndirect\n0.250569 0.999313 0.002483 Li\n0.749431 0.999313 0.002483 Li\n0.751415 0.499897 0.497088 Li\n0.248585 0.499897 0.497088 Li\n0.000000 0.475693 0.780544 Fe\n0.500000 0.523609 0.220175 Fe\n0.500000 0.973859 0.718301 Fe\n0.000000 0.017189 0.278340 Ni\n0.500000 0.083227 0.404734 P\n0.500000 0.416156 0.905667 P\n0.000000 0.581296 0.097003 P\n0.000000 0.920403 0.591844 P\n0.500000 0.206625 0.543392 O\n0.293976 0.217463 0.334955 O\n0.706024 0.217463 0.334955 O\n0.000000 0.244044 0.595755 O\n0.000000 0.256646 0.101754 O\n0.296098 0.282899 0.835300 O\n0.703902 0.282899 0.835300 O\n0.500000 0.292604 0.044811 O\n0.000000 0.702802 0.957671 O\n0.797681 0.719373 0.167499 O\n0.202319 0.719373 0.167499 O\n0.500000 0.740261 0.903067 O\n0.500000 0.758752 0.403132 O\n0.797040 0.783988 0.663316 O\n0.202960 0.783988 0.663316 O\n0.000000 0.800968 0.452528 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 3.5292189815732486,
"density_atomic": 0.09388192054990308,
"volume": 298.2469876627264,
"volume_molar": 6.41459050339615,
"formula_full": "Li4 Fe3 Ni1 P4 O16",
"formula_reduced": "Li4Fe3Ni(PO4)4",
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"energy": -208.2052784,
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"updated_at": "2021-11-28T01:39:47.542000Z",
"spacegroup": 6
},
{
"id": "mp-10846",
"created_at": "2022-09-04T14:48:29.210059Z",
"structure_string": "Ni4 As4 Se4\n1.0\n5.870653 0.000000 0.000000\n0.000000 5.870653 0.000000\n0.000000 0.000000 5.870653\nNi As Se\n4 4 4\ndirect\n0.003287 0.003287 0.003287 Ni\n0.496713 0.996713 0.503287 Ni\n0.503287 0.496713 0.996713 Ni\n0.996713 0.503287 0.496713 Ni\n0.623501 0.623501 0.623501 As\n0.876499 0.376499 0.123501 As\n0.123501 0.876499 0.376499 As\n0.376499 0.123501 0.876499 As\n0.378225 0.378225 0.378225 Se\n0.121775 0.621775 0.878225 Se\n0.878225 0.121775 0.621775 Se\n0.621775 0.878225 0.121775 Se\n",
"nsites": 12,
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"elements": [
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],
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"density": 6.978499366349416,
"density_atomic": 0.059309192744560896,
"volume": 202.32951157644092,
"volume_molar": 10.153806655128141,
"formula_full": "Ni4 As4 Se4",
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"formula_anonymous": "ABC",
"energy": -61.10937632,
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"spacegroup": 198
},
{
"id": "mp-849609",
"created_at": "2022-09-04T14:48:29.210778Z",
"structure_string": "Li8 Mn12 B12 O36\n1.0\n12.714078 0.000000 0.000000\n0.000000 8.268851 0.000000\n0.000000 4.116349 7.184833\nLi Mn B O\n8 12 12 36\ndirect\n0.500000 0.703013 0.277987 Li\n0.000000 0.699946 0.277201 Li\n0.500000 0.279282 0.021862 Li\n0.748449 0.279785 0.018219 Li\n0.251551 0.279785 0.018219 Li\n0.751211 0.021617 0.700267 Li\n0.000000 0.017050 0.701015 Li\n0.248789 0.021617 0.700267 Li\n0.375153 0.980838 0.382678 Mn\n0.624847 0.980838 0.382678 Mn\n0.874468 0.988733 0.360229 Mn\n0.125532 0.988733 0.360229 Mn\n0.374439 0.370613 0.631452 Mn\n0.625561 0.370613 0.631452 Mn\n0.874640 0.379457 0.639103 Mn\n0.125360 0.379457 0.639103 Mn\n0.875171 0.630464 0.996731 Mn\n0.375956 0.649732 0.989922 Mn\n0.624044 0.649732 0.989922 Mn\n0.124829 0.630464 0.996731 Mn\n0.874619 0.000577 0.991686 B\n0.374025 0.006238 0.002464 B\n0.625975 0.006238 0.002464 B\n0.125381 0.000577 0.991686 B\n0.250079 0.327409 0.337688 B\n0.000000 0.334814 0.336720 B\n0.749921 0.327409 0.337688 B\n0.500000 0.332291 0.324400 B\n0.750264 0.669390 0.673554 B\n0.500000 0.657723 0.668870 B\n0.000000 0.669563 0.660325 B\n0.249736 0.669390 0.673554 B\n0.615611 0.816028 0.102458 O\n0.114597 0.809584 0.093546 O\n0.384389 0.816028 0.102458 O\n0.885403 0.809584 0.093546 O\n0.500000 0.776540 0.473874 O\n0.000000 0.784713 0.466871 O\n0.744404 0.784981 0.483917 O\n0.255596 0.784981 0.483917 O\n0.500000 0.449531 0.133757 O\n0.250791 0.441371 0.146707 O\n0.749209 0.441371 0.146707 O\n0.000000 0.459020 0.147037 O\n0.861366 0.100564 0.081742 O\n0.377630 0.111760 0.091918 O\n0.622370 0.111760 0.091918 O\n0.138634 0.100564 0.081742 O\n0.246784 0.395078 0.460137 O\n0.000000 0.411780 0.453008 O\n0.753216 0.395078 0.460137 O\n0.500000 0.409405 0.439434 O\n0.500000 0.731486 0.783182 O\n0.753777 0.745160 0.791717 O\n0.246223 0.745160 0.791717 O\n0.000000 0.744070 0.777357 O\n0.500000 0.464311 0.740540 O\n0.752678 0.476947 0.748537 O\n0.000000 0.477883 0.733693 O\n0.247322 0.476947 0.748537 O\n0.500000 0.140963 0.392899 O\n0.000000 0.144549 0.410236 O\n0.252551 0.134317 0.413864 O\n0.747449 0.134317 0.413864 O\n0.359904 0.095439 0.812084 O\n0.640096 0.095439 0.812084 O\n0.877273 0.089892 0.797468 O\n0.122727 0.089892 0.797468 O\n",
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"elements": [
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"volume": 755.3473603123863,
"volume_molar": 6.689423715434747,
"formula_full": "Li8 Mn12 B12 O36",
"formula_reduced": "Li2Mn3(BO3)3",
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"spacegroup": 6
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{
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"created_at": "2022-09-04T14:48:29.213125Z",
"structure_string": "Zr12 Cu32\n1.0\n7.949874 0.000000 0.000000\n0.000000 8.229156 0.000000\n0.000000 0.000000 10.084491\nZr Cu\n12 32\ndirect\n0.562819 0.446718 0.360263 Zr\n0.062819 0.053282 0.139737 Zr\n0.437181 0.946718 0.639737 Zr\n0.937181 0.553282 0.860263 Zr\n0.437181 0.553282 0.639737 Zr\n0.937181 0.946718 0.860263 Zr\n0.562819 0.053282 0.360263 Zr\n0.062819 0.446718 0.139737 Zr\n0.961019 0.250000 0.453755 Zr\n0.461019 0.250000 0.046245 Zr\n0.038981 0.750000 0.546245 Zr\n0.538981 0.750000 0.953755 Zr\n0.879125 0.576771 0.340044 Cu\n0.379125 0.923229 0.159956 Cu\n0.120875 0.076771 0.659956 Cu\n0.620875 0.423229 0.840044 Cu\n0.120875 0.423229 0.659956 Cu\n0.620875 0.076771 0.840044 Cu\n0.879125 0.923229 0.340044 Cu\n0.379125 0.576771 0.159956 Cu\n0.699010 0.499081 0.093933 Cu\n0.199010 0.000919 0.406067 Cu\n0.300990 0.999081 0.906067 Cu\n0.800990 0.500919 0.593933 Cu\n0.300990 0.500919 0.906067 Cu\n0.800990 0.999081 0.593933 Cu\n0.699010 0.000919 0.093933 Cu\n0.199010 0.499081 0.406067 Cu\n0.784886 0.250000 0.226143 Cu\n0.284886 0.250000 0.273857 Cu\n0.215114 0.750000 0.773857 Cu\n0.715114 0.750000 0.726143 Cu\n0.616642 0.250000 0.597827 Cu\n0.116642 0.250000 0.902173 Cu\n0.383358 0.750000 0.402173 Cu\n0.883358 0.750000 0.097827 Cu\n0.869275 0.250000 0.734930 Cu\n0.369275 0.250000 0.765070 Cu\n0.130725 0.750000 0.265070 Cu\n0.630725 0.750000 0.234930 Cu\n0.822926 0.250000 0.983057 Cu\n0.322926 0.250000 0.516943 Cu\n0.177074 0.750000 0.016943 Cu\n0.677074 0.750000 0.483057 Cu\n",
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},
{
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"created_at": "2022-09-04T14:48:29.217572Z",
"structure_string": "Ti6 O10\n1.0\n1.898246 -4.947645 0.000000\n1.898246 4.947645 0.000000\n0.000000 0.000000 10.071208\nTi O\n6 10\ndirect\n0.698288 0.301712 0.250000 Ti\n0.301712 0.698288 0.750000 Ti\n0.369398 0.630602 0.057277 Ti\n0.630602 0.369398 0.942723 Ti\n0.630602 0.369398 0.557277 Ti\n0.369398 0.630602 0.442723 Ti\n0.732517 0.267483 0.750000 O\n0.267483 0.732517 0.250000 O\n0.448517 0.551483 0.877313 O\n0.551483 0.448517 0.122687 O\n0.551483 0.448517 0.377313 O\n0.448517 0.551483 0.622687 O\n0.817072 0.182928 0.430980 O\n0.182928 0.817072 0.569020 O\n0.182928 0.817072 0.930980 O\n0.817072 0.182928 0.069020 O\n",
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{
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{
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"updated_at": "2021-11-28T01:39:50.194000Z",
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{
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"structure_string": "U2 Si2 O8\n1.0\n-3.507092 3.507092 3.153226\n3.507092 -3.507092 3.153226\n3.507092 3.507092 -3.153226\nU Si O\n2 2 8\ndirect\n0.500000 0.500000 0.000000 U\n0.750000 0.250000 0.500000 U\n0.000000 0.000000 0.000000 Si\n0.250000 0.750000 0.500000 Si\n0.348178 0.167731 0.180447 O\n0.417731 0.737284 0.319553 O\n0.417731 0.098178 0.680447 O\n0.987284 0.167731 0.819553 O\n0.832269 0.651822 0.819553 O\n0.262716 0.582269 0.680447 O\n0.901822 0.582269 0.319553 O\n0.832269 0.012716 0.180447 O\n",
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}