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{
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"results": [
{
"id": "mp-849262",
"created_at": "2022-09-04T14:48:14.169504Z",
"structure_string": "Li2 Mn6 B6 O18\n1.0\n5.919963 0.000000 0.000000\n-1.187311 7.844560 0.000000\n-2.699572 -3.497014 7.978692\nLi Mn B O\n2 6 6 18\ndirect\n0.108934 0.792397 0.788239 Li\n0.891066 0.207603 0.211761 Li\n0.018384 0.772402 0.101649 Mn\n0.602351 0.870136 0.246866 Mn\n0.981616 0.227598 0.898351 Mn\n0.397649 0.129864 0.753134 Mn\n0.698497 0.445492 0.421392 Mn\n0.301503 0.554508 0.578608 Mn\n0.736842 0.478419 0.772680 B\n0.949167 0.197020 0.553664 B\n0.263158 0.521581 0.227320 B\n0.050833 0.802980 0.446336 B\n0.379839 0.120275 0.095110 B\n0.620161 0.879725 0.904890 B\n0.910209 0.645373 0.855374 O\n0.572813 0.426665 0.609169 O\n0.984200 0.320603 0.474905 O\n0.283191 0.651336 0.155978 O\n0.761487 0.042068 0.480381 O\n0.089791 0.354627 0.144626 O\n0.111779 0.251700 0.721170 O\n0.427187 0.573335 0.390831 O\n0.663404 0.013244 0.841150 O\n0.716809 0.348664 0.844022 O\n0.888221 0.748300 0.278830 O\n0.222187 0.077888 0.928203 O\n0.238513 0.957932 0.519619 O\n0.576683 0.273965 0.178466 O\n0.015800 0.679397 0.525095 O\n0.336596 0.986756 0.158850 O\n0.777813 0.922112 0.071797 O\n0.423317 0.726035 0.821534 O\n",
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"elements": [
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"B",
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],
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"volume": 370.5265066387381,
"volume_molar": 6.973008682154862,
"formula_full": "Li2 Mn6 B6 O18",
"formula_reduced": "LiMn3(BO3)3",
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"energy": -264.39192161,
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"spacegroup": 2
},
{
"id": "mp-489",
"created_at": "2022-09-04T14:48:14.183169Z",
"structure_string": "Ge12 Ir3\n1.0\n3.149632 -5.455323 0.000000\n3.149632 5.455323 0.000000\n0.000000 0.000000 7.894168\nGe Ir\n12 3\ndirect\n0.000000 0.618283 0.666667 Ge\n0.000000 0.079210 0.666667 Ge\n0.778630 0.265429 0.885917 Ge\n0.381717 0.381717 0.000000 Ge\n0.221370 0.486800 0.447416 Ge\n0.486800 0.221370 0.552584 Ge\n0.513200 0.734571 0.780749 Ge\n0.618283 0.000000 0.333333 Ge\n0.920790 0.920790 0.000000 Ge\n0.079210 0.000000 0.333333 Ge\n0.265429 0.778630 0.114083 Ge\n0.734571 0.513200 0.219251 Ge\n0.682413 0.682413 0.500000 Ir\n0.000000 0.317587 0.166667 Ir\n0.317587 0.000000 0.833333 Ir\n",
"nsites": 15,
"nelements": 2,
"elements": [
"Ge",
"Ir"
],
"chemical_system": "Ge-Ir",
"density": 8.865439693482168,
"density_atomic": 0.055293567995048365,
"volume": 271.2792924005786,
"volume_molar": 10.891213894063217,
"formula_full": "Ge12 Ir3",
"formula_reduced": "Ge4Ir",
"formula_anonymous": "AB4",
"energy": -84.6221775,
"energy_per_atom": -5.641478500000001,
"energy_above_hull": null,
"is_stable": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:41.535000Z",
"spacegroup": 152
},
{
"id": "mp-1186438",
"created_at": "2022-09-04T14:48:14.184444Z",
"structure_string": "Pm2 Ag1 Au1\n1.0\n0.000000 3.720998 3.720998\n3.720998 0.000000 3.720998\n3.720998 3.720998 0.000000\nPm Ag Au\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Pm\n0.750000 0.750000 0.750000 Pm\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Au\n",
"nsites": 4,
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"elements": [
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"Ag",
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],
"chemical_system": "Ag-Au-Pm",
"density": 9.585993668138677,
"density_atomic": 0.038819656296150015,
"volume": 103.04058257199729,
"volume_molar": 15.513122306024265,
"formula_full": "Pm2 Ag1 Au1",
"formula_reduced": "Pm2AgAu",
"formula_anonymous": "ABC2",
"energy": -17.74336799,
"energy_per_atom": -4.4358419975,
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"energy_uncorrected": -17.74336799,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:48.015000Z",
"spacegroup": 225
},
{
"id": "mp-1078988",
"created_at": "2022-09-04T14:48:14.193664Z",
"structure_string": "Mg7 V1\n1.0\n0.000000 4.361708 4.361708\n4.361708 0.000000 4.361708\n4.361708 4.361708 0.000000\nMg V\n7 1\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.000000 V\n",
"nsites": 8,
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"elements": [
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"V"
],
"chemical_system": "Mg-V",
"density": 2.2120346147695953,
"density_atomic": 0.048204793619361246,
"volume": 165.95859870639163,
"volume_molar": 12.492825521778053,
"formula_full": "Mg7 V1",
"formula_reduced": "Mg7V",
"formula_anonymous": "AB7",
"energy": -18.85816808,
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"updated_at": "2021-11-28T01:38:30.529000Z",
"spacegroup": 225
},
{
"id": "mp-1218529",
"created_at": "2022-09-04T14:48:14.196615Z",
"structure_string": "Sr4 Ti2 P4 O18\n1.0\n-6.178995 0.000000 2.966074\n0.013053 0.000000 -7.130241\n-3.082971 -8.006075 -2.082083\nSr Ti P O\n4 2 4 18\ndirect\n0.207015 0.956369 0.086244 Sr\n0.793259 0.042614 0.913756 Sr\n0.626589 0.376567 0.247947 Sr\n0.374536 0.624514 0.752053 Sr\n0.002378 0.984049 0.493824 Ti\n0.996202 0.477873 0.506176 Ti\n0.827162 0.576729 0.845578 P\n0.172740 0.422307 0.154422 P\n0.586817 0.836708 0.325838 P\n0.412655 0.162546 0.674162 P\n0.042828 0.795794 0.413210 O\n0.956039 0.209005 0.586790 O\n0.020070 0.482727 0.272578 O\n0.208769 0.244709 0.271240 O\n0.980009 0.515949 0.728760 O\n0.792648 0.755305 0.727422 O\n0.401854 0.640449 0.047512 O\n0.050357 0.312076 0.047268 O\n0.597625 0.359344 0.952732 O\n0.949366 0.687961 0.952488 O\n0.347947 0.621515 0.445960 O\n0.707779 0.931947 0.445660 O\n0.653439 0.377607 0.554340 O\n0.293907 0.067475 0.554040 O\n0.743475 0.781814 0.214027 O\n0.541934 0.003720 0.214565 O\n0.256500 0.218285 0.785435 O\n0.457502 0.995841 0.785973 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Sr",
"Ti",
"P",
"O"
],
"chemical_system": "O-P-Sr-Ti",
"density": 4.04320921136298,
"density_atomic": 0.07945077403751842,
"volume": 352.4194740604765,
"volume_molar": 7.579713140561994,
"formula_full": "Sr4 Ti2 P4 O18",
"formula_reduced": "Sr2TiP2O9",
"formula_anonymous": "AB2C2D9",
"energy": -225.22581451,
"energy_per_atom": -8.043779089642857,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -212.85981451,
"band_gap": 2.8073,
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"is_magnetic": false,
"total_magnetization": 0.0015137,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:44.455000Z",
"spacegroup": 9
},
{
"id": "mp-1187454",
"created_at": "2022-09-04T14:48:14.197958Z",
"structure_string": "Ti3 C1\n1.0\n3.707031 0.000000 0.000000\n0.000000 3.707031 0.000000\n0.000000 0.000000 3.707031\nTi C\n3 1\ndirect\n0.000000 0.500000 0.500000 Ti\n0.500000 0.000000 0.500000 Ti\n0.500000 0.500000 0.000000 Ti\n0.000000 0.000000 0.000000 C\n",
"nsites": 4,
"nelements": 2,
"elements": [
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"C"
],
"chemical_system": "C-Ti",
"density": 5.072390625381024,
"density_atomic": 0.07852018928218181,
"volume": 50.94231224564432,
"volume_molar": 7.669544374578544,
"formula_full": "Ti3 C1",
"formula_reduced": "Ti3C",
"formula_anonymous": "AB3",
"energy": -31.42063607,
"energy_per_atom": -7.8551590175,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -31.42063607,
"band_gap": 0.0,
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"total_magnetization": 0.0025921,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:42.232000Z",
"spacegroup": 221
},
{
"id": "mp-1522395",
"created_at": "2022-09-04T14:48:14.180999Z",
"structure_string": "Ba2 Sr2 Nd2 Nb2 O12\n1.0\n6.042649 -0.006292 0.018720\n-0.002782 6.093176 -0.019529\n0.031029 -0.023581 8.566325\nBa Sr Nd Nb O\n2 2 2 2 12\ndirect\n0.994903 0.026658 0.250544 Ba\n0.005097 0.973342 0.749456 Ba\n0.509278 0.534792 0.252376 Sr\n0.490722 0.465208 0.747624 Sr\n0.500000 -0.000000 0.000000 Nd\n0.000000 0.500000 0.500000 Nd\n0.000000 0.500000 0.000000 Nb\n0.500000 -0.000000 0.500000 Nb\n0.198267 0.236368 0.961615 O\n0.310538 0.729397 0.549116 O\n0.801733 0.763632 0.038385 O\n0.689462 0.270603 0.450884 O\n0.263780 0.696573 0.950034 O\n0.232971 0.195696 0.527614 O\n0.736220 0.303427 0.049966 O\n0.767029 0.804304 0.472386 O\n0.432694 0.956336 0.269919 O\n0.089009 0.496049 0.230097 O\n0.567306 0.043664 0.730081 O\n0.910991 0.503951 0.769903 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
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"Sr",
"Nd",
"Nb",
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],
"chemical_system": "Ba-Nb-Nd-O-Sr",
"density": 5.87662510032727,
"density_atomic": 0.06341226448479481,
"volume": 315.39640103525494,
"volume_molar": 9.496807611158575,
"formula_full": "Ba2 Sr2 Nd2 Nb2 O12",
"formula_reduced": "BaSrNdNbO6",
"formula_anonymous": "ABCDE6",
"energy": -163.76975606,
"energy_per_atom": -8.188487803,
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"updated_at": "2021-11-28T01:40:04.137000Z",
"spacegroup": 2
},
{
"id": "mp-1093598",
"created_at": "2022-09-04T14:48:14.182334Z",
"structure_string": "Y2 Ir1 Pt1\n1.0\n-5.099371 5.934364 8.387435\n5.099371 -5.934364 8.387435\n5.099371 5.934364 -8.387435\nY Ir Pt\n2 1 1\ndirect\n0.000000 0.243244 0.243244 Y\n0.000000 0.756756 0.756756 Y\n0.000000 0.000000 0.000000 Ir\n0.000000 0.500000 0.500000 Pt\n",
"nsites": 4,
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"elements": [
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"Pt"
],
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"density": 0.9242814029016468,
"density_atomic": 0.003939853209490803,
"volume": 1015.2662516370681,
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"formula_full": "Y2 Ir1 Pt1",
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"formula_anonymous": "ABC2",
"energy": -21.27068976,
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"updated_at": "2021-11-28T01:40:06.237000Z",
"spacegroup": 71
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{
"id": "mp-1044443",
"created_at": "2022-09-04T14:48:14.220404Z",
"structure_string": "Ca2 Pr2 Sb4 O12\n1.0\n5.774777 0.000000 0.000000\n0.000000 6.093257 0.000000\n0.000000 0.000000 8.361254\nCa Pr Sb O\n2 2 4 12\ndirect\n0.487672 0.194548 0.000000 Ca\n0.987672 0.805452 0.500000 Ca\n0.023892 0.686882 0.000000 Pr\n0.523892 0.313118 0.500000 Pr\n0.007785 0.242696 0.753631 Sb\n0.007785 0.242696 0.246369 Sb\n0.507785 0.757304 0.253631 Sb\n0.507785 0.757304 0.746369 Sb\n0.133923 0.188848 0.500000 O\n0.183185 0.949593 0.816092 O\n0.183185 0.949593 0.183908 O\n0.297715 0.441024 0.183810 O\n0.297715 0.441024 0.816190 O\n0.377144 0.695176 0.500000 O\n0.633923 0.811152 0.000000 O\n0.683185 0.050407 0.683908 O\n0.683185 0.050407 0.316092 O\n0.797715 0.558976 0.683810 O\n0.797715 0.558976 0.316190 O\n0.877144 0.304824 0.000000 O\n",
"nsites": 20,
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"elements": [
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"O"
],
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"density": 5.875507792006976,
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"volume": 294.20911991511497,
"volume_molar": 8.85884366502271,
"formula_full": "Ca2 Pr2 Sb4 O12",
"formula_reduced": "CaPr(SbO3)2",
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"spacegroup": 31
},
{
"id": "mp-1389167",
"created_at": "2022-09-04T14:48:14.228271Z",
"structure_string": "Mg1 Cr4 O8\n1.0\n1.489531 7.076284 0.000000\n-1.489531 7.076284 0.000000\n0.000000 6.104914 7.121192\nMg Cr O\n1 4 8\ndirect\n0.665756 0.665756 0.801124 Mg\n0.366194 0.366194 0.436372 Cr\n0.859234 0.859234 0.793221 Cr\n0.158973 0.158973 0.163445 Cr\n0.650488 0.650488 0.504072 Cr\n0.142487 0.142487 0.383339 O\n0.544098 0.544098 0.244479 O\n0.466910 0.466910 0.715747 O\n0.858310 0.858310 0.588146 O\n0.832408 0.832408 0.341150 O\n0.214102 0.214102 0.900722 O\n0.165619 0.165619 0.648295 O\n0.780009 0.780009 0.049243 O\n",
"nsites": 13,
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"elements": [
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],
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"density": 3.985265915311031,
"density_atomic": 0.08659760092778104,
"volume": 150.11963219213754,
"volume_molar": 6.954165814619073,
"formula_full": "Mg1 Cr4 O8",
"formula_reduced": "MgCr4O8",
"formula_anonymous": "AB4C8",
"energy": -108.91578227,
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"spacegroup": 8
},
{
"id": "mp-1027862",
"created_at": "2022-09-04T14:48:14.232300Z",
"structure_string": "Mg14 Fe1 Sb1\n1.0\n6.249621 -0.022239 0.000000\n-3.144070 5.445688 0.000000\n0.000000 0.000000 10.089090\nMg Fe Sb\n14 1 1\ndirect\n0.167393 0.333696 0.625000 Mg\n0.170595 0.835297 0.625000 Mg\n0.671936 0.336825 0.125000 Mg\n0.666257 0.330178 0.625000 Mg\n0.671936 0.835110 0.125000 Mg\n0.666257 0.836077 0.625000 Mg\n0.327959 0.173387 0.362763 Mg\n0.327959 0.173387 0.887237 Mg\n0.327959 0.654573 0.362763 Mg\n0.327959 0.654573 0.887237 Mg\n0.844281 0.172141 0.365225 Mg\n0.844281 0.172141 0.884775 Mg\n0.830962 0.665481 0.380244 Mg\n0.830962 0.665481 0.869756 Mg\n0.168004 0.334001 0.125000 Fe\n0.155301 0.827650 0.125000 Sb\n",
"nsites": 16,
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"elements": [
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"density": 2.5096246780676132,
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"volume": 342.6614651309651,
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"formula_full": "Mg14 Fe1 Sb1",
"formula_reduced": "Mg14FeSb",
"formula_anonymous": "ABC14",
"energy": -33.90224197,
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},
{
"id": "mp-1181421",
"created_at": "2022-09-04T14:48:14.233535Z",
"structure_string": "Er2 Cl6 O12\n1.0\n6.674159 0.000000 0.000000\n0.000000 5.716071 0.000000\n0.000000 2.973027 9.828896\nEr Cl O\n2 6 12\ndirect\n0.337491 0.500000 0.250000 Er\n0.662509 0.500000 0.750000 Er\n0.768028 0.695955 0.053525 Cl\n0.231972 0.304045 0.946475 Cl\n0.768028 0.304045 0.446475 Cl\n0.231972 0.695955 0.553525 Cl\n0.003686 0.000000 0.750000 Cl\n0.996314 0.000000 0.250000 Cl\n0.127940 0.177824 0.305720 O\n0.872060 0.822176 0.694280 O\n0.127940 0.822176 0.194280 O\n0.872060 0.177824 0.805720 O\n0.582883 0.745909 0.138251 O\n0.417117 0.254091 0.861749 O\n0.582883 0.254091 0.361749 O\n0.417117 0.745909 0.638251 O\n0.286112 0.529915 0.460908 O\n0.713888 0.470085 0.539092 O\n0.286112 0.470085 0.039092 O\n0.713888 0.529915 0.960908 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Er",
"Cl",
"O"
],
"chemical_system": "Cl-Er-O",
"density": 3.2736260864477313,
"density_atomic": 0.05333730800263461,
"volume": 374.97205518906384,
"volume_molar": 11.290672487075154,
"formula_full": "Er2 Cl6 O12",
"formula_reduced": "Er(ClO2)3",
"formula_anonymous": "AB3C6",
"energy": -101.44782415,
"energy_per_atom": -5.0723912075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -93.20382415,
"band_gap": 1.5594,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0021096,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:32.852000Z",
"spacegroup": 13
}
]
}