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{
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{
"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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"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.1227849142176227,
"density_atomic": 0.09002480656300631,
"volume": 755.3473603123863,
"volume_molar": 6.689423715434747,
"formula_full": "Li8 Mn12 B12 O36",
"formula_reduced": "Li2Mn3(BO3)3",
"formula_anonymous": "A2B3C3D9",
"energy": -548.7383537000001,
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"energy_above_hull": null,
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"energy_uncorrected": -503.9903537,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:39:28.374000Z",
"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",
"formula_reduced": "NiAsSe",
"formula_anonymous": "ABC",
"energy": -61.10937632,
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"updated_at": "2021-11-28T01:39:40.348000Z",
"spacegroup": 198
},
{
"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",
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"elements": [
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"Fe",
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"P",
"O"
],
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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",
"formula_anonymous": "AB3C4D4E16",
"energy": -208.2052784,
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"updated_at": "2021-11-28T01:39:47.542000Z",
"spacegroup": 6
},
{
"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",
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],
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"formula_full": "Mg2 Sb2",
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"formula_anonymous": "AB",
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"updated_at": "2021-11-28T01:39:53.988000Z",
"spacegroup": 51
},
{
"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",
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],
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"density_atomic": 0.08248411937257592,
"volume": 315.21219111959635,
"volume_molar": 7.300969939193197,
"formula_full": "Nb4 Zn4 W2 O16",
"formula_reduced": "Nb2Zn2WO8",
"formula_anonymous": "AB2C2D8",
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"spacegroup": 2
},
{
"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",
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],
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"formula_full": "Rb2 Li1 Nd2 W4 O16",
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{
"id": "mp-9873",
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"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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{
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"created_at": "2022-09-04T14:48:29.200603Z",
"structure_string": "Ca1 Ta4 O14\n1.0\n6.542585 -3.721118 0.000000\n6.542585 3.721118 0.000000\n4.426186 0.000000 6.087776\nCa Ta O\n1 4 14\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Ta\n0.500000 0.000000 0.000000 Ta\n0.000000 0.000000 0.500000 Ta\n0.000000 0.500000 0.000000 Ta\n0.923353 0.316644 0.316644 O\n0.310725 0.940226 0.940226 O\n0.316644 0.316644 0.923353 O\n0.940226 0.940226 0.310725 O\n0.940226 0.310725 0.940226 O\n0.316644 0.923353 0.316644 O\n0.076647 0.683356 0.683356 O\n0.689275 0.059774 0.059774 O\n0.683356 0.683356 0.076647 O\n0.059774 0.059774 0.689275 O\n0.059774 0.689275 0.059774 O\n0.683356 0.076647 0.683356 O\n0.364897 0.364897 0.364897 O\n0.635103 0.635103 0.635103 O\n",
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{
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