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{
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{
"id": "mp-647606",
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"structure_string": "Cu12 Sb4 S12\n1.0\n-5.043658 5.043658 5.043658\n5.043658 -5.043658 5.043658\n5.043658 5.043658 -5.043658\nCu Sb S\n12 4 12\ndirect\n0.815911 0.815911 0.000000 Cu\n0.750000 0.250000 0.500000 Cu\n0.500000 0.250000 0.750000 Cu\n0.750000 0.500000 0.250000 Cu\n0.000000 0.184089 0.184089 Cu\n0.184089 0.184089 0.000000 Cu\n0.184089 0.000000 0.184089 Cu\n0.250000 0.750000 0.500000 Cu\n0.815911 0.000000 0.815911 Cu\n0.250000 0.500000 0.750000 Cu\n0.500000 0.750000 0.250000 Cu\n0.000000 0.815911 0.815911 Cu\n0.000000 0.449953 0.000000 Sb\n0.449953 0.000000 0.000000 Sb\n0.550047 0.550047 0.550047 Sb\n0.000000 0.000000 0.449953 Sb\n0.225685 0.470915 0.470915 S\n0.000000 0.754770 0.529085 S\n0.774315 0.245230 0.245230 S\n0.470915 0.470915 0.225685 S\n0.245230 0.774315 0.245230 S\n0.470915 0.225685 0.470915 S\n0.000000 0.529085 0.754770 S\n0.754770 0.529085 0.000000 S\n0.754770 0.000000 0.529085 S\n0.245230 0.245230 0.774315 S\n0.529085 0.754770 0.000000 S\n0.529085 0.000000 0.754770 S\n",
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"volume": 513.2120941100928,
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"formula_full": "Cu12 Sb4 S12",
"formula_reduced": "Cu3SbS3",
"formula_anonymous": "AB3C3",
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"spacegroup": 217
},
{
"id": "mp-1520595",
"created_at": "2022-09-04T14:39:47.162556Z",
"structure_string": "Sr2 Cu1 W1 O6\n1.0\n-0.000000 -4.011910 -4.011910\n4.011910 -0.000000 -4.011910\n4.011910 -4.011910 0.000000\nSr Cu W O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n-0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 W\n0.742548 0.257452 0.257452 O\n0.257452 0.742548 0.742548 O\n0.742548 0.257452 0.742548 O\n0.257452 0.742548 0.257452 O\n0.742548 0.742548 0.257452 O\n0.257452 0.257452 0.742548 O\n",
"nsites": 10,
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"elements": [
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],
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"density": 6.668326053601403,
"density_atomic": 0.07743128361258704,
"volume": 129.14676773322176,
"volume_molar": 7.777400139884875,
"formula_full": "Sr2 Cu1 W1 O6",
"formula_reduced": "Sr2CuWO6",
"formula_anonymous": "ABC2D6",
"energy": -74.54256131,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:32.110000Z",
"spacegroup": 225
},
{
"id": "mp-1209125",
"created_at": "2022-09-04T14:39:47.113300Z",
"structure_string": "Rb2 Yb2 Be2 F12\n1.0\n6.094991 0.000000 0.000000\n0.000000 6.479750 0.000000\n0.000000 2.805548 6.745989\nRb Yb Be F\n2 2 2 12\ndirect\n0.250000 0.082132 0.770617 Rb\n0.750000 0.917868 0.229383 Rb\n0.250000 0.356581 0.222513 Yb\n0.750000 0.643419 0.777487 Yb\n0.250000 0.767978 0.461385 Be\n0.750000 0.232022 0.538615 Be\n0.457559 0.772423 0.583870 F\n0.542441 0.227577 0.416130 F\n0.957559 0.227577 0.416130 F\n0.042441 0.772423 0.583870 F\n0.250000 0.561376 0.404674 F\n0.750000 0.438624 0.595326 F\n0.497429 0.637725 0.027327 F\n0.502571 0.362275 0.972673 F\n0.997429 0.362275 0.972673 F\n0.002571 0.637725 0.027327 F\n0.250000 0.985665 0.258575 F\n0.750000 0.014335 0.741425 F\n",
"nsites": 18,
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"elements": [
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"Yb",
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"F"
],
"chemical_system": "Be-F-Rb-Yb",
"density": 4.755635147386731,
"density_atomic": 0.06756092039043725,
"volume": 266.42621053676123,
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"formula_full": "Rb2 Yb2 Be2 F12",
"formula_reduced": "RbYbBeF6",
"formula_anonymous": "ABCD6",
"energy": -97.10520471,
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"spacegroup": 11
},
{
"id": "mp-1177116",
"created_at": "2022-09-04T14:39:47.128287Z",
"structure_string": "Li20 Fe4 O16 F4\n1.0\n5.205397 -0.239892 -0.000203\n-2.267884 -4.747339 8.911154\n0.670245 -9.737311 -0.001557\nLi Fe O F\n20 4 16 4\ndirect\n0.767687 0.934196 0.526755 Li\n0.267593 0.934286 0.026733 Li\n0.416665 0.434364 0.288955 Li\n0.916681 0.434403 0.788956 Li\n0.556777 0.560865 0.681454 Li\n0.056665 0.560812 0.181503 Li\n0.253926 0.060737 0.507836 Li\n0.753965 0.060795 0.007833 Li\n0.793755 0.745434 0.393048 Li\n0.293715 0.745465 0.893060 Li\n0.201620 0.245576 0.611336 Li\n0.701667 0.245586 0.111354 Li\n0.708518 0.455320 0.481425 Li\n0.208445 0.455370 0.981428 Li\n0.496752 0.955228 0.313479 Li\n0.996750 0.955236 0.813520 Li\n0.557827 0.043191 0.742472 Li\n0.057831 0.043164 0.242435 Li\n0.235623 0.543224 0.464314 Li\n0.735689 0.543306 0.964337 Li\n0.322939 0.231879 0.917790 Fe\n0.658950 0.731752 0.100279 Fe\n0.822564 0.231574 0.417944 Fe\n0.159134 0.731776 0.600228 Fe\n0.266533 0.111287 0.828561 O\n0.766358 0.111155 0.328591 O\n0.594919 0.611116 0.310190 O\n0.094993 0.611122 0.810240 O\n0.516910 0.760601 0.539483 O\n0.016821 0.760625 0.039451 O\n0.493665 0.260478 0.449803 O\n0.993924 0.260600 0.949776 O\n0.932886 0.590936 0.562933 O\n0.432744 0.590956 0.062942 O\n0.908259 0.091002 0.595892 O\n0.408384 0.091219 0.095793 O\n0.118340 0.903429 0.443754 O\n0.618234 0.903470 0.943741 O\n0.034498 0.403152 0.403108 O\n0.534744 0.403416 0.903039 O\n0.370270 0.418955 0.629985 F\n0.870192 0.418967 0.129959 F\n0.798797 0.919041 0.201089 F\n0.298863 0.919088 0.701121 F\n",
"nsites": 44,
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"elements": [
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"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O",
"density": 2.5600221379271635,
"density_atomic": 0.09771757760368496,
"volume": 450.27722830432447,
"volume_molar": 6.162801931525678,
"formula_full": "Li20 Fe4 O16 F4",
"formula_reduced": "Li5FeO4F",
"formula_anonymous": "ABC4D5",
"energy": -252.02669602,
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"updated_at": "2021-11-28T01:34:32.071000Z",
"spacegroup": 4
},
{
"id": "mp-1105388",
"created_at": "2022-09-04T14:39:47.265428Z",
"structure_string": "Mn2 Fe8 B4 P2\n1.0\n5.499138 0.000000 0.000000\n0.000000 5.499138 0.000000\n-2.749569 -2.749569 5.107251\nMn Fe B P\n2 8 4 2\ndirect\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.030173 0.530173 0.721681 Fe\n0.691507 0.191507 0.721681 Fe\n0.191507 0.030173 0.721681 Fe\n0.530173 0.691507 0.721681 Fe\n0.969827 0.469827 0.278319 Fe\n0.308493 0.808493 0.278319 Fe\n0.808493 0.969827 0.278319 Fe\n0.469827 0.308493 0.278319 Fe\n0.381564 0.881564 0.000000 B\n0.618436 0.118436 0.000000 B\n0.118436 0.381564 0.000000 B\n0.881564 0.618436 0.000000 B\n0.250000 0.250000 0.500000 P\n0.750000 0.750000 0.500000 P\n",
"nsites": 16,
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"elements": [
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"B",
"P"
],
"chemical_system": "B-Fe-Mn-P",
"density": 7.1156985649894935,
"density_atomic": 0.10359613282356728,
"volume": 154.44591959093023,
"volume_molar": 5.813094172401397,
"formula_full": "Mn2 Fe8 B4 P2",
"formula_reduced": "MnFe4B2P",
"formula_anonymous": "ABC2D4",
"energy": -130.10052762,
"energy_per_atom": -8.13128297625,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:27.825000Z",
"spacegroup": 140
},
{
"id": "mp-780109",
"created_at": "2022-09-04T14:39:46.937514Z",
"structure_string": "Li8 Cr10 P12 O44\n1.0\n6.913362 0.000000 0.000000\n0.000000 10.910901 0.000000\n0.000000 3.283741 12.201335\nLi Cr P O\n8 10 12 44\ndirect\n0.831535 0.447881 0.185135 Li\n0.668465 0.947881 0.185135 Li\n0.486902 0.103359 0.328785 Li\n0.013098 0.603359 0.328785 Li\n0.986902 0.396641 0.671215 Li\n0.513098 0.896641 0.671215 Li\n0.331535 0.052119 0.814865 Li\n0.168465 0.552119 0.814865 Li\n0.500000 0.500000 0.000000 Cr\n0.246837 0.213039 0.126735 Cr\n0.000000 0.000000 0.000000 Cr\n0.253163 0.713039 0.126735 Cr\n0.017313 0.206534 0.338615 Cr\n0.482687 0.706534 0.338615 Cr\n0.517313 0.293466 0.661385 Cr\n0.982687 0.793466 0.661385 Cr\n0.746837 0.286961 0.873265 Cr\n0.753163 0.786961 0.873265 Cr\n0.737738 0.229989 0.098704 P\n0.762262 0.729989 0.098704 P\n0.385556 0.428078 0.262491 P\n0.114444 0.928078 0.262491 P\n0.704376 0.430853 0.417163 P\n0.795624 0.930853 0.417163 P\n0.204376 0.069147 0.582837 P\n0.295624 0.569147 0.582837 P\n0.885556 0.071922 0.737509 P\n0.614444 0.571922 0.737509 P\n0.237738 0.270011 0.901296 P\n0.262262 0.770011 0.901296 P\n0.781262 0.145127 0.018708 O\n0.697135 0.359528 0.009646 O\n0.718738 0.645127 0.018708 O\n0.802865 0.859528 0.009646 O\n0.568858 0.169859 0.172461 O\n0.908419 0.257865 0.168950 O\n0.542345 0.454120 0.174806 O\n0.233081 0.047974 0.260187 O\n0.931142 0.669859 0.172461 O\n0.591581 0.757865 0.168950 O\n0.255166 0.315875 0.254740 O\n0.957655 0.954120 0.174806 O\n0.266919 0.547974 0.260187 O\n0.797830 0.076700 0.393081 O\n0.244834 0.815875 0.254740 O\n0.864957 0.394180 0.347281 O\n0.493800 0.383398 0.379524 O\n0.218466 0.137587 0.461900 O\n0.702170 0.576700 0.393081 O\n0.635043 0.894180 0.347281 O\n0.006200 0.883398 0.379524 O\n0.281534 0.637587 0.461900 O\n0.718466 0.362413 0.538100 O\n0.993800 0.116602 0.620476 O\n0.364957 0.105820 0.652719 O\n0.297830 0.423300 0.606919 O\n0.781534 0.862413 0.538100 O\n0.506200 0.616602 0.620476 O\n0.135043 0.605820 0.652719 O\n0.755166 0.184125 0.745260 O\n0.202170 0.923300 0.606919 O\n0.733081 0.452026 0.739813 O\n0.042345 0.045880 0.825194 O\n0.744834 0.684125 0.745260 O\n0.408419 0.242135 0.831050 O\n0.068858 0.330141 0.827539 O\n0.766919 0.952026 0.739813 O\n0.457655 0.545880 0.825194 O\n0.091581 0.742135 0.831050 O\n0.431142 0.830141 0.827539 O\n0.197135 0.140472 0.990354 O\n0.281262 0.354873 0.981292 O\n0.302865 0.640472 0.990354 O\n0.218738 0.854873 0.981292 O\n",
"nsites": 74,
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"elements": [
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"Cr",
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],
"chemical_system": "Cr-Li-O-P",
"density": 2.9790498344194662,
"density_atomic": 0.08040340759291303,
"volume": 920.359002377936,
"volume_molar": 7.489907381152846,
"formula_full": "Li8 Cr10 P12 O44",
"formula_reduced": "Li4Cr5(P3O11)2",
"formula_anonymous": "A4B5C6D22",
"energy": -581.9106867099999,
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"updated_at": "2021-11-28T01:34:39.740000Z",
"spacegroup": 14
},
{
"id": "mp-768442",
"created_at": "2022-09-04T14:39:46.681778Z",
"structure_string": "Li4 Mn4 B8 O20\n1.0\n9.305121 0.000000 0.000000\n0.000000 6.053043 0.000000\n0.000000 1.718926 6.675038\nLi Mn B O\n4 4 8 20\ndirect\n0.437953 0.665867 0.788444 Li\n0.062047 0.165867 0.788444 Li\n0.937953 0.834133 0.211556 Li\n0.562047 0.334133 0.211556 Li\n0.825189 0.778871 0.759221 Mn\n0.674811 0.278871 0.759221 Mn\n0.325189 0.721129 0.240779 Mn\n0.174811 0.221129 0.240779 Mn\n0.121012 0.679589 0.907706 B\n0.378988 0.179589 0.907706 B\n0.089133 0.737223 0.543240 B\n0.589133 0.762777 0.456760 B\n0.410867 0.237223 0.543240 B\n0.910867 0.262777 0.456760 B\n0.621012 0.820411 0.092294 B\n0.878988 0.320411 0.092294 B\n0.709791 0.914091 0.936348 O\n0.994918 0.788361 0.930083 O\n0.790209 0.414091 0.936348 O\n0.505082 0.288361 0.930083 O\n0.169712 0.662037 0.719250 O\n0.653747 0.686339 0.639069 O\n0.330288 0.162037 0.719250 O\n0.942324 0.742877 0.540445 O\n0.846253 0.186339 0.639069 O\n0.442324 0.757123 0.459555 O\n0.557676 0.242877 0.540445 O\n0.153747 0.813661 0.360931 O\n0.057676 0.257123 0.459555 O\n0.669712 0.837963 0.280750 O\n0.346253 0.313661 0.360931 O\n0.830288 0.337963 0.280750 O\n0.494918 0.711639 0.069917 O\n0.209791 0.585909 0.063652 O\n0.005082 0.211639 0.069917 O\n0.290209 0.085909 0.063652 O\n",
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"volume": 375.9668263574362,
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"formula_full": "Li4 Mn4 B8 O20",
"formula_reduced": "LiMnB2O5",
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"spacegroup": 14
},
{
"id": "mp-752820",
"created_at": "2022-09-04T14:39:46.981465Z",
"structure_string": "Li4 V2 P4 O14\n1.0\n-0.001328 5.123883 0.000502\n-4.423540 2.562880 -0.186125\n1.411284 -2.561883 13.176452\nLi V P O\n4 2 4 14\ndirect\n0.900293 0.878512 0.095907 Li\n0.683127 0.621521 0.404794 Li\n0.315214 0.377827 0.595560 Li\n0.100134 0.121943 0.904261 Li\n0.500400 0.499828 0.000128 V\n0.999398 0.999673 0.499726 V\n0.767229 0.778694 0.868411 P\n0.675275 0.720912 0.631527 P\n0.323079 0.278125 0.368407 P\n0.233219 0.221492 0.131601 P\n0.508168 0.913181 0.099904 O\n0.358614 0.993802 0.616872 O\n0.910130 0.729599 0.578746 O\n0.799600 0.749867 0.749824 O\n0.321151 0.586486 0.400350 O\n0.064263 0.769728 0.920311 O\n0.738653 0.505990 0.883521 O\n0.261725 0.494397 0.116681 O\n0.936696 0.229978 0.079355 O\n0.677274 0.412431 0.599988 O\n0.199476 0.250337 0.250016 O\n0.087680 0.268871 0.420656 O\n0.639552 0.005157 0.383051 O\n0.492527 0.087141 0.900259 O\n",
"nsites": 24,
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"formula_full": "Li4 V2 P4 O14",
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