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{
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"results": [
{
"id": "mp-772106",
"created_at": "2022-09-04T14:46:21.441297Z",
"structure_string": "Li6 Fe2 Si2 O10\n1.0\n5.025643 0.000000 0.000000\n-1.659131 5.557343 0.000000\n-0.891752 -1.972664 6.144774\nLi Fe Si O\n6 2 2 10\ndirect\n0.702382 0.400174 0.397715 Li\n0.500000 0.000000 0.000000 Li\n0.500000 0.500000 0.000000 Li\n0.297618 0.599826 0.602285 Li\n0.109126 0.201344 0.186203 Li\n0.890874 0.798656 0.813797 Li\n0.696421 0.889972 0.390456 Fe\n0.303579 0.110028 0.609544 Fe\n0.096500 0.691905 0.191692 Si\n0.903500 0.308095 0.808308 Si\n0.835958 0.836807 0.120241 O\n0.835516 0.373707 0.081852 O\n0.625320 0.988813 0.711988 O\n0.630123 0.427108 0.705194 O\n0.374680 0.011187 0.288012 O\n0.369877 0.572892 0.294806 O\n0.164042 0.163193 0.879759 O\n0.164484 0.626293 0.918148 O\n0.989952 0.252880 0.537740 O\n0.010048 0.747120 0.462260 O\n",
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"elements": [
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"volume": 171.6187568573837,
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"formula_full": "Li6 Fe2 Si2 O10",
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"formula_anonymous": "ABC3D5",
"energy": -137.21527005,
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"updated_at": "2021-11-28T01:37:32.401000Z",
"spacegroup": 2
},
{
"id": "mp-1216129",
"created_at": "2022-09-04T14:46:21.460744Z",
"structure_string": "Y4 Mn6 Sb6 O28\n1.0\n-0.091944 -5.106001 -5.049697\n10.403612 -5.200500 5.328099\n-5.108831 -0.092162 5.049967\nY Mn Sb O\n4 6 6 28\ndirect\n0.499891 0.000028 0.500172 Y\n0.000006 0.499995 0.499916 Y\n0.999942 0.000002 0.000070 Y\n0.500046 0.499961 0.999907 Y\n0.500173 0.000217 0.000737 Mn\n0.000144 0.499747 0.999514 Mn\n0.749939 0.250034 0.999905 Mn\n0.750010 0.750057 0.499938 Mn\n0.250040 0.250032 0.499940 Mn\n0.250243 0.750044 0.000353 Mn\n0.000012 0.999956 0.500033 Sb\n0.499972 0.500053 0.499970 Sb\n0.249999 0.249981 0.999963 Sb\n0.749980 0.749982 0.999937 Sb\n0.750010 0.249993 0.499971 Sb\n0.249964 0.749999 0.499995 Sb\n0.317866 0.935661 0.117170 O\n0.817821 0.435639 0.117145 O\n0.682181 0.064358 0.882853 O\n0.182147 0.564339 0.882852 O\n0.165047 0.073709 0.407840 O\n0.665111 0.573682 0.407762 O\n0.834894 0.926355 0.592267 O\n0.334956 0.426303 0.592164 O\n0.454896 0.783328 0.828265 O\n0.954811 0.283684 0.828696 O\n0.545165 0.216259 0.171238 O\n0.045085 0.716668 0.171712 O\n0.365050 0.293879 0.826791 O\n0.865145 0.793891 0.826801 O\n0.968063 0.294140 0.429658 O\n0.467557 0.794012 0.429204 O\n0.634846 0.706126 0.173114 O\n0.134953 0.206119 0.173180 O\n0.032381 0.705982 0.570748 O\n0.531945 0.205864 0.570323 O\n0.756878 0.087118 0.418891 O\n0.256800 0.587101 0.418770 O\n0.168841 0.087073 0.829990 O\n0.668895 0.587047 0.829979 O\n0.243077 0.912873 0.581218 O\n0.743055 0.412853 0.581075 O\n0.831031 0.912936 0.169986 O\n0.331135 0.412917 0.169990 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Y",
"Mn",
"Sb",
"O"
],
"chemical_system": "Mn-O-Sb-Y",
"density": 5.641255673856039,
"density_atomic": 0.08020127089873329,
"volume": 548.6197351605178,
"volume_molar": 7.508784701933091,
"formula_full": "Y4 Mn6 Sb6 O28",
"formula_reduced": "Y2Mn3Sb3O14",
"formula_anonymous": "A2B3C3D14",
"energy": -352.92945459,
"energy_per_atom": -8.021123967954544,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -323.68545459,
"band_gap": 1.1622000000000003,
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"is_magnetic": true,
"total_magnetization": 2.0373794,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:33.213000Z",
"spacegroup": 12
},
{
"id": "mp-777404",
"created_at": "2022-09-04T14:46:21.466097Z",
"structure_string": "Li7 Mn8 B8 O24\n1.0\n-5.274637 0.000000 0.000000\n-0.058486 -9.076694 0.000000\n2.412882 4.292214 10.448283\nLi Mn B O\n7 8 8 24\ndirect\n0.973689 0.962118 0.086349 Li\n0.715361 0.749815 0.329763 Li\n0.469756 0.462810 0.092483 Li\n0.521344 0.490474 0.827328 Li\n0.224640 0.260029 0.341411 Li\n0.200916 0.222008 0.586839 Li\n0.025981 0.990424 0.834980 Li\n0.975834 0.642995 0.114740 Mn\n0.744973 0.439862 0.377319 Mn\n0.727289 0.038366 0.616031 Mn\n0.477463 0.146407 0.122789 Mn\n0.537837 0.852185 0.865697 Mn\n0.250543 0.935674 0.368199 Mn\n0.212123 0.584217 0.619662 Mn\n0.027146 0.336424 0.867706 Mn\n0.975229 0.315098 0.128926 B\n0.758310 0.106264 0.377568 B\n0.736222 0.384893 0.625215 B\n0.474839 0.813572 0.122979 B\n0.531537 0.187483 0.878627 B\n0.249789 0.610787 0.372828 B\n0.242717 0.895849 0.627065 B\n0.030925 0.685575 0.869062 B\n0.735342 0.348232 0.162869 O\n0.857660 0.481208 0.579076 O\n0.886335 0.273960 0.660109 O\n0.593168 0.913725 0.079391 O\n0.594278 0.682178 0.133108 O\n0.938362 0.833481 0.895023 O\n0.915429 0.572660 0.900713 O\n0.659434 0.982344 0.404169 O\n0.588153 0.205199 0.337484 O\n0.761752 0.144398 0.838761 O\n0.499192 0.607512 0.359698 O\n0.480570 0.400436 0.635349 O\n0.233760 0.845838 0.156959 O\n0.414908 0.786367 0.654241 O\n0.327625 0.003754 0.580595 O\n0.090584 0.411616 0.081176 O\n0.099941 0.188918 0.147890 O\n0.433784 0.332766 0.889599 O\n0.396366 0.080546 0.910639 O\n0.154787 0.508376 0.425582 O\n0.078186 0.708256 0.332637 O\n0.253318 0.650356 0.814280 O\n0.024246 0.130442 0.393021 O\n0.001438 0.893339 0.650040 O\n",
"nsites": 47,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.182038634442673,
"density_atomic": 0.09395776105238882,
"volume": 500.22477625657575,
"volume_molar": 6.409412796290648,
"formula_full": "Li7 Mn8 B8 O24",
"formula_reduced": "Li7Mn8(BO3)8",
"formula_anonymous": "A7B8C8D24",
"energy": -375.90561698,
"energy_per_atom": -7.997991850638297,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -346.07361698,
"band_gap": 2.9624,
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"is_magnetic": true,
"total_magnetization": 38.9574291,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:28.868000Z",
"spacegroup": 1
},
{
"id": "mp-1046998",
"created_at": "2022-09-04T14:46:21.473137Z",
"structure_string": "Ba1 Ca1 Ag4 O8\n1.0\n2.930763 -5.076231 0.000000\n2.930763 5.076231 0.000000\n0.000000 0.000000 7.793711\nBa Ca Ag O\n1 1 4 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Ca\n0.333333 0.666667 0.737188 Ag\n0.666667 0.333333 0.737188 Ag\n0.333333 0.666667 0.262812 Ag\n0.666667 0.333333 0.262812 Ag\n0.293521 0.293521 0.705240 O\n0.706479 0.000000 0.705240 O\n0.000000 0.706479 0.705240 O\n0.706479 0.706479 0.294760 O\n0.000000 0.293521 0.294760 O\n0.293521 0.000000 0.294760 O\n0.333333 0.666667 0.000000 O\n0.666667 0.333333 0.000000 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Ba",
"Ca",
"Ag",
"O"
],
"chemical_system": "Ag-Ba-Ca-O",
"density": 5.276493055089633,
"density_atomic": 0.06037145813600245,
"volume": 231.89766211147906,
"volume_molar": 9.975145451073184,
"formula_full": "Ba1 Ca1 Ag4 O8",
"formula_reduced": "BaCa(AgO2)4",
"formula_anonymous": "ABC4D8",
"energy": -67.77184396999999,
"energy_per_atom": -4.8408459978571425,
"energy_above_hull": null,
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"energy_uncorrected": -62.27584397,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:34.556000Z",
"spacegroup": 162
},
{
"id": "mp-1111108",
"created_at": "2022-09-04T14:46:21.476388Z",
"structure_string": "K2 Na1 As1 F6\n1.0\n0.000000 4.336124 4.336124\n4.336124 0.000000 4.336124\n4.336124 4.336124 0.000000\nK Na As F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 As\n0.238387 0.238387 0.761613 F\n0.238387 0.761613 0.761613 F\n0.761613 0.761613 0.238387 F\n0.238387 0.761613 0.238387 F\n0.761613 0.238387 0.761613 F\n0.761613 0.238387 0.238387 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Na",
"As",
"F"
],
"chemical_system": "As-F-K-Na",
"density": 2.9543322710688598,
"density_atomic": 0.06132886462263838,
"volume": 163.05535837864983,
"volume_molar": 9.819423198284747,
"formula_full": "K2 Na1 As1 F6",
"formula_reduced": "K2NaAsF6",
"formula_anonymous": "ABC2D6",
"energy": -47.63752952,
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"updated_at": "2021-11-28T01:37:28.842000Z",
"spacegroup": 225
},
{
"id": "mp-1219353",
"created_at": "2022-09-04T14:46:21.478168Z",
"structure_string": "Si60 Te13 P32 Se3\n1.0\n10.018182 0.000000 0.000000\n0.000000 10.018451 0.000000\n0.000000 0.000000 20.036470\nSi Te P Se\n60 13 32 3\ndirect\n0.500000 0.750201 0.749898 Si\n0.500000 0.750201 0.250102 Si\n0.249620 0.000000 0.000000 Si\n0.249982 0.000000 0.500000 Si\n0.000000 0.500000 0.874803 Si\n0.000000 0.500000 0.374986 Si\n0.500000 0.249799 0.749898 Si\n0.500000 0.249799 0.250102 Si\n0.750380 0.000000 0.000000 Si\n0.750018 0.000000 0.500000 Si\n0.000000 0.500000 0.125197 Si\n0.000000 0.500000 0.625014 Si\n0.500000 0.616878 0.845522 Si\n0.500000 0.616782 0.345857 Si\n0.383102 0.808928 0.000000 Si\n0.383236 0.808322 0.500000 Si\n0.191066 0.500000 0.941539 Si\n0.191665 0.500000 0.441618 Si\n0.500000 0.383122 0.154478 Si\n0.500000 0.383218 0.654143 Si\n0.616899 0.191072 0.000000 Si\n0.616764 0.191678 0.500000 Si\n0.808934 0.500000 0.058461 Si\n0.808335 0.500000 0.558382 Si\n0.383102 0.191072 0.000000 Si\n0.383236 0.191678 0.500000 Si\n0.191066 0.500000 0.058461 Si\n0.191665 0.500000 0.558382 Si\n0.616899 0.808928 0.000000 Si\n0.616764 0.808322 0.500000 Si\n0.808934 0.500000 0.941539 Si\n0.808335 0.500000 0.441618 Si\n0.500000 0.383122 0.845522 Si\n0.500000 0.383218 0.345857 Si\n0.500000 0.616878 0.154478 Si\n0.500000 0.616782 0.654143 Si\n0.000000 0.691784 0.808358 Si\n0.000000 0.691720 0.308385 Si\n0.883279 0.000000 0.904073 Si\n0.883245 0.000000 0.404163 Si\n0.691752 0.883251 0.749982 Si\n0.691752 0.883251 0.250018 Si\n0.000000 0.308216 0.191642 Si\n0.000000 0.308280 0.691615 Si\n0.116721 0.000000 0.095927 Si\n0.116755 0.000000 0.595837 Si\n0.308248 0.116749 0.749982 Si\n0.308248 0.116749 0.250018 Si\n0.883279 0.000000 0.095927 Si\n0.883245 0.000000 0.595837 Si\n0.691752 0.116749 0.749982 Si\n0.691752 0.116749 0.250018 Si\n0.116721 0.000000 0.904073 Si\n0.116755 0.000000 0.404163 Si\n0.308248 0.883251 0.749982 Si\n0.308248 0.883251 0.250018 Si\n0.000000 0.691784 0.191642 Si\n0.000000 0.691720 0.691615 Si\n0.000000 0.308216 0.808358 Si\n0.000000 0.308280 0.308385 Si\n0.000000 0.749975 0.000000 Te\n0.000000 0.750007 0.500000 Te\n0.250018 0.500000 0.750016 Te\n0.250018 0.500000 0.249984 Te\n0.500000 0.000000 0.875010 Te\n0.500000 0.000000 0.374970 Te\n0.000000 0.250025 0.000000 Te\n0.000000 0.249993 0.500000 Te\n0.749982 0.500000 0.750016 Te\n0.749982 0.500000 0.249984 Te\n0.500000 0.000000 0.124990 Te\n0.500000 0.000000 0.625030 Te\n0.500000 0.500000 0.000000 Te\n0.315606 0.684382 0.907809 P\n0.315939 0.684070 0.407975 P\n0.684394 0.315618 0.092191 P\n0.684061 0.315930 0.592025 P\n0.315606 0.315618 0.092191 P\n0.315939 0.315930 0.592025 P\n0.684394 0.684382 0.907809 P\n0.684061 0.684070 0.407975 P\n0.684394 0.315618 0.907809 P\n0.684061 0.315930 0.407975 P\n0.315606 0.684382 0.092191 P\n0.315939 0.684070 0.592025 P\n0.684394 0.684382 0.092191 P\n0.684061 0.684070 0.592025 P\n0.315606 0.315618 0.907809 P\n0.315939 0.315930 0.407975 P\n0.816238 0.816218 0.841866 P\n0.815958 0.815980 0.342029 P\n0.183762 0.183782 0.158134 P\n0.184042 0.184020 0.657971 P\n0.816238 0.183782 0.158134 P\n0.815958 0.184020 0.657971 P\n0.183762 0.816218 0.841866 P\n0.184042 0.815980 0.342029 P\n0.183762 0.816218 0.158134 P\n0.184042 0.815980 0.657971 P\n0.816238 0.183782 0.841866 P\n0.815958 0.184020 0.342029 P\n0.183762 0.183782 0.841866 P\n0.184042 0.184020 0.342029 P\n0.816238 0.816218 0.158134 P\n0.815958 0.815980 0.657971 P\n0.500000 0.500000 0.500000 Se\n0.000000 0.000000 0.749939 Se\n0.000000 0.000000 0.250061 Se\n",
"nsites": 108,
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"elements": [
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"Te",
"P",
"Se"
],
"chemical_system": "P-Se-Si-Te",
"density": 3.775215955492809,
"density_atomic": 0.053704793295377695,
"volume": 2010.993681811553,
"volume_molar": 11.213413906796132,
"formula_full": "Si60 Te13 P32 Se3",
"formula_reduced": "Si60Te13P32Se3",
"formula_anonymous": "A3B13C32D60",
"energy": -560.30177684,
"energy_per_atom": -5.187979415185185,
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"updated_at": "2021-11-28T01:37:29.256000Z",
"spacegroup": 47
},
{
"id": "mp-554533",
"created_at": "2022-09-04T14:46:21.479255Z",
"structure_string": "Hg4 Mo4 O14\n1.0\n7.205980 0.000000 0.000000\n2.957791 6.713271 0.000000\n3.242488 2.475792 7.307438\nHg Mo O\n4 4 14\ndirect\n0.182020 0.326511 0.366757 Hg\n0.375135 0.175725 0.620469 Hg\n0.817980 0.673489 0.633243 Hg\n0.624865 0.824275 0.379531 Hg\n0.813886 0.371839 0.132001 Mo\n0.186114 0.628161 0.867999 Mo\n0.695811 0.123495 0.881244 Mo\n0.304189 0.876505 0.118756 Mo\n0.533268 0.999273 0.837528 O\n0.228645 0.814666 0.651521 O\n0.466732 0.000727 0.162472 O\n0.704158 0.287760 0.006629 O\n0.178378 0.754778 0.341923 O\n0.771355 0.185334 0.348479 O\n0.968058 0.546292 0.849800 O\n0.597412 0.596437 0.162259 O\n0.031942 0.453708 0.150200 O\n0.295842 0.712240 0.993371 O\n0.102986 0.109365 0.051029 O\n0.402588 0.403563 0.837741 O\n0.897014 0.890635 0.948971 O\n0.821622 0.245222 0.658077 O\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "Hg-Mo-O",
"density": 6.623845773191712,
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"volume": 353.50240332325166,
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"formula_full": "Hg4 Mo4 O14",
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"energy": -148.17280473,
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},
{
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