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{
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"results": [
{
"id": "mp-1093624",
"created_at": "2022-09-04T14:41:15.315053Z",
"structure_string": "Cr1 Tc2 Ge1\n1.0\n-4.841186 4.852700 7.673092\n4.841186 -4.852700 7.673092\n4.841186 4.852700 -7.673092\nCr Tc Ge\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Cr\n0.740538 0.000000 0.740538 Tc\n0.259462 0.000000 0.259462 Tc\n0.500000 0.000000 0.500000 Ge\n",
"nsites": 4,
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"Tc",
"Ge"
],
"chemical_system": "Cr-Ge-Tc",
"density": 0.7384071714631721,
"density_atomic": 0.005547462592367353,
"volume": 721.0503781500976,
"volume_molar": 108.5566718067779,
"formula_full": "Cr1 Tc2 Ge1",
"formula_reduced": "CrTc2Ge",
"formula_anonymous": "ABC2",
"energy": -22.15454756,
"energy_per_atom": -5.53863689,
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"updated_at": "2021-11-28T01:35:14.193000Z",
"spacegroup": 71
},
{
"id": "mp-1111896",
"created_at": "2022-09-04T14:41:15.329330Z",
"structure_string": "Na3 Er1 Cl6\n1.0\n0.000000 5.291885 5.291885\n5.291885 0.000000 5.291885\n5.291885 5.291885 0.000000\nNa Er Cl\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Er\n0.754919 0.245081 0.245081 Cl\n0.245081 0.245081 0.754919 Cl\n0.245081 0.754919 0.754919 Cl\n0.245081 0.754919 0.245081 Cl\n0.754919 0.245081 0.754919 Cl\n0.754919 0.754919 0.245081 Cl\n",
"nsites": 10,
"nelements": 3,
"elements": [
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"Er",
"Cl"
],
"chemical_system": "Cl-Er-Na",
"density": 2.515256689204504,
"density_atomic": 0.033739513101317176,
"volume": 296.3883909637571,
"volume_molar": 17.848926100136573,
"formula_full": "Na3 Er1 Cl6",
"formula_reduced": "Na3ErCl6",
"formula_anonymous": "AB3C6",
"energy": -41.9657314,
"energy_per_atom": -4.19657314,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -38.2817314,
"band_gap": 4.0398,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.826000Z",
"spacegroup": 225
},
{
"id": "mp-1100744",
"created_at": "2022-09-04T14:41:15.335098Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n1.458090 10.581048 0.000000\n-1.458090 10.581048 0.000000\n0.000000 2.983392 9.329813\nLi Mn Co O\n9 2 5 16\ndirect\n0.684149 0.684149 0.571608 Li\n0.556847 0.556847 0.175990 Li\n0.443153 0.443153 0.824010 Li\n0.059681 0.059681 0.693063 Li\n0.940319 0.940319 0.306937 Li\n0.817116 0.817116 0.935508 Li\n0.315851 0.315851 0.428392 Li\n0.182884 0.182884 0.064492 Li\n0.000000 0.000000 0.000000 Li\n0.248570 0.248570 0.751718 Mn\n0.751430 0.751430 0.248282 Mn\n0.122843 0.122843 0.375535 Co\n0.877157 0.877157 0.624465 Co\n0.613655 0.613655 0.880167 Co\n0.500000 0.500000 0.500000 Co\n0.386345 0.386345 0.119833 Co\n0.778245 0.778245 0.611412 O\n0.660927 0.660927 0.230798 O\n0.537307 0.537307 0.839618 O\n0.163247 0.163247 0.728329 O\n0.031934 0.031934 0.353365 O\n0.902395 0.902395 0.977068 O\n0.404350 0.404350 0.481686 O\n0.276307 0.276307 0.112092 O\n0.595650 0.595650 0.518314 O\n0.462693 0.462693 0.160382 O\n0.339073 0.339073 0.769202 O\n0.968066 0.968066 0.646635 O\n0.836753 0.836753 0.271671 O\n0.723693 0.723693 0.887908 O\n0.221755 0.221755 0.388588 O\n0.097605 0.097605 0.022932 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.17034826135822,
"density_atomic": 0.11115628599972245,
"volume": 287.8829542764671,
"volume_molar": 5.417723978304777,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -207.34295709,
"energy_per_atom": -6.4794674090625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -184.82495709,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0008496,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.276000Z",
"spacegroup": 12
},
{
"id": "mp-770956",
"created_at": "2022-09-04T14:41:15.336660Z",
"structure_string": "Li4 Ti2 Mn4 O10\n1.0\n7.503363 2.707919 0.000000\n-7.503363 2.707919 0.000000\n0.000000 2.136020 5.003702\nLi Ti Mn O\n4 2 4 10\ndirect\n0.101923 0.898077 0.000000 Li\n0.502053 0.497947 0.000000 Li\n0.797325 0.202675 0.500000 Li\n0.198574 0.801426 0.500000 Li\n0.696294 0.303706 0.000000 Ti\n0.000947 0.999053 0.500000 Ti\n0.902246 0.097754 0.000000 Mn\n0.298919 0.701081 0.000000 Mn\n0.603502 0.396498 0.500000 Mn\n0.394121 0.605879 0.500000 Mn\n0.850868 0.650619 0.749959 O\n0.668574 0.850331 0.737460 O\n0.483869 0.083568 0.784814 O\n0.916432 0.516131 0.215186 O\n0.036259 0.452988 0.763173 O\n0.220045 0.218044 0.717571 O\n0.349381 0.149132 0.250041 O\n0.781956 0.779955 0.282429 O\n0.547012 0.963741 0.236827 O\n0.149669 0.331426 0.262540 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"Ti",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O-Ti",
"density": 4.109744272991737,
"density_atomic": 0.09835964127041863,
"volume": 203.33543048428075,
"volume_molar": 6.122572919357669,
"formula_full": "Li4 Ti2 Mn4 O10",
"formula_reduced": "Li2TiMn2O5",
"formula_anonymous": "AB2C2D5",
"energy": -160.05431618,
"energy_per_atom": -8.002715809,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -146.51231618,
"band_gap": 0.2408999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.9997594,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.529000Z",
"spacegroup": 5
},
{
"id": "mp-1026517",
"created_at": "2022-09-04T14:41:15.343269Z",
"structure_string": "Mg14 Cr1 Ga1\n1.0\n6.257433 -0.003396 0.000000\n-3.131658 5.424189 0.000000\n0.000000 0.000000 10.265533\nMg Cr Ga\n14 1 1\ndirect\n0.167947 0.333973 0.625000 Mg\n0.167441 0.833720 0.625000 Mg\n0.668754 0.333192 0.125000 Mg\n0.665720 0.333172 0.625000 Mg\n0.668754 0.835561 0.125000 Mg\n0.665720 0.832547 0.625000 Mg\n0.329129 0.164473 0.367452 Mg\n0.329129 0.164473 0.882548 Mg\n0.329129 0.664657 0.367452 Mg\n0.329129 0.664657 0.882548 Mg\n0.837039 0.168520 0.372534 Mg\n0.837039 0.168520 0.877466 Mg\n0.837023 0.668512 0.372433 Mg\n0.837023 0.668512 0.877567 Mg\n0.165095 0.332547 0.125000 Cr\n0.165930 0.832964 0.125000 Ga\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Cr",
"Ga"
],
"chemical_system": "Cr-Ga-Mg",
"density": 2.202441607331893,
"density_atomic": 0.04593498289762027,
"volume": 348.31840550938585,
"volume_molar": 13.110140420476759,
"formula_full": "Mg14 Cr1 Ga1",
"formula_reduced": "Mg14CrGa",
"formula_anonymous": "ABC14",
"energy": -34.27779892,
"energy_per_atom": -2.1423624325,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -34.27779892,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 4.5901986,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.476000Z",
"spacegroup": 38
},
{
"id": "mp-1197773",
"created_at": "2022-09-04T14:41:15.356682Z",
"structure_string": "Pt8 C4 N16 O28\n1.0\n6.770317 0.000000 -3.740950\n0.000000 10.674292 0.000000\n5.905931 0.000000 10.917271\nPt C N O\n8 4 16 28\ndirect\n0.148381 0.563084 0.182088 Pt\n0.351619 0.063084 0.317912 Pt\n0.851619 0.436916 0.817912 Pt\n0.648381 0.936916 0.682088 Pt\n0.294232 0.442266 0.970754 Pt\n0.205768 0.942266 0.529246 Pt\n0.705768 0.557734 0.029246 Pt\n0.794232 0.057734 0.470754 Pt\n0.943493 0.212661 0.129244 C\n0.556507 0.712661 0.370756 C\n0.056507 0.787339 0.870756 C\n0.443493 0.287339 0.629244 C\n0.108516 0.731214 0.191165 N\n0.391484 0.231214 0.308835 N\n0.891484 0.268786 0.808835 N\n0.608516 0.768786 0.691165 N\n0.077586 0.500123 0.316918 N\n0.422414 0.000123 0.183082 N\n0.922414 0.499877 0.683082 N\n0.577586 0.999877 0.816918 N\n0.349278 0.543394 0.833602 N\n0.150722 0.043394 0.666398 N\n0.650722 0.456606 0.166398 N\n0.849278 0.956606 0.333602 N\n0.343248 0.279642 0.945012 N\n0.156752 0.779642 0.554988 N\n0.656752 0.720358 0.054988 N\n0.843248 0.220358 0.445012 N\n0.236533 0.602181 0.026076 O\n0.263467 0.102181 0.473924 O\n0.763467 0.397819 0.973924 O\n0.736533 0.897819 0.526076 O\n0.216605 0.401778 0.137385 O\n0.283395 0.901778 0.362615 O\n0.783395 0.598222 0.862615 O\n0.716605 0.098222 0.637385 O\n0.876202 0.260529 0.203111 O\n0.623798 0.760529 0.296889 O\n0.123798 0.739471 0.796889 O\n0.376202 0.239471 0.703111 O\n0.009886 0.161067 0.056988 O\n0.490114 0.661067 0.443012 O\n0.990114 0.838933 0.943012 O\n0.509886 0.338933 0.556988 O\n0.844404 0.998820 0.245695 O\n0.655596 0.498820 0.254305 O\n0.155596 0.001180 0.754305 O\n0.344404 0.501180 0.745695 O\n0.109478 0.834944 0.162841 O\n0.390522 0.334944 0.337159 O\n0.890522 0.165056 0.837159 O\n0.609478 0.665056 0.662841 O\n0.370991 0.173862 0.957448 O\n0.129009 0.673862 0.542552 O\n0.629009 0.826138 0.042552 O\n0.870991 0.326138 0.457448 O\n",
"nsites": 56,
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"elements": [
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"C",
"N",
"O"
],
"chemical_system": "C-N-O-Pt",
"density": 3.6956812664473855,
"density_atomic": 0.0546443473869059,
"volume": 1024.8086522745982,
"volume_molar": 11.020610635827722,
"formula_full": "Pt8 C4 N16 O28",
"formula_reduced": "Pt2CN4O7",
"formula_anonymous": "AB2C4D7",
"energy": -376.33220476,
"energy_per_atom": -6.720217942142858,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:14.211000Z",
"spacegroup": 14
},
{
"id": "mp-1273137",
"created_at": "2022-09-04T14:41:15.365863Z",
"structure_string": "Li2 V6 O8\n1.0\n-4.589353 1.654639 2.199018\n3.067328 2.898623 4.220407\n-2.928152 3.157914 -4.260995\nLi V O\n2 6 8\ndirect\n0.000010 0.999982 0.500024 Li\n0.000012 0.499977 0.500020 Li\n0.000014 0.999965 0.000020 V\n0.499089 0.253247 0.506343 V\n0.500940 0.746708 0.493699 V\n0.499988 0.763051 0.000075 V\n0.500041 0.236902 0.999969 V\n0.000012 0.499972 0.000022 V\n0.730736 0.384889 0.769852 O\n0.747326 0.873434 0.747028 O\n0.269295 0.615061 0.230197 O\n0.252696 0.126521 0.253009 O\n0.258746 0.119678 0.744416 O\n0.258664 0.624727 0.744515 O\n0.741278 0.880267 0.255631 O\n0.741366 0.375228 0.255521 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Li",
"V",
"O"
],
"chemical_system": "Li-O-V",
"density": 4.6740562273199835,
"density_atomic": 0.1006343745892072,
"volume": 158.99139896593508,
"volume_molar": 5.984178651263622,
"formula_full": "Li2 V6 O8",
"formula_reduced": "LiV3O4",
"formula_anonymous": "AB3C4",
"energy": -134.48991924,
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"total_magnetization": 2.09e-05,
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"updated_at": "2021-11-28T01:35:17.516000Z",
"spacegroup": 12
},
{
"id": "mp-861568",
"created_at": "2022-09-04T14:41:15.366890Z",
"structure_string": "Mn4 O4 F4\n1.0\n-0.924175 3.579797 0.907551\n-2.897065 -0.827817 -7.730740\n-4.449409 -3.300727 0.555245\nMn O F\n4 4 4\ndirect\n0.134356 0.192362 0.575907 Mn\n0.865621 0.807645 0.424082 Mn\n0.134524 0.692340 0.075818 Mn\n0.865489 0.307662 0.924178 Mn\n0.665746 0.713588 0.117062 O\n0.665586 0.213698 0.617075 O\n0.334265 0.286410 0.882939 O\n0.334418 0.786298 0.382928 O\n0.073111 0.412866 0.234671 F\n0.073243 0.912834 0.734654 F\n0.926868 0.587133 0.765327 F\n0.926775 0.087164 0.265360 F\n",
"nsites": 12,
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"elements": [
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"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 3.7751686641079645,
"density_atomic": 0.07583604608464431,
"volume": 158.2360977338694,
"volume_molar": 7.941000448887322,
"formula_full": "Mn4 O4 F4",
"formula_reduced": "MnOF",
"formula_anonymous": "ABC",
"energy": -92.41075714,
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"updated_at": "2021-11-28T01:35:18.393000Z",
"spacegroup": 12
},
{
"id": "mp-1212689",
"created_at": "2022-09-04T14:41:15.391740Z",
"structure_string": "Ga2 Cu2 W4 O16\n1.0\n5.744730 4.670908 0.000000\n-5.744730 4.670908 0.000000\n0.000000 0.081851 5.036637\nGa Cu W O\n2 2 4 16\ndirect\n0.831014 0.168986 0.750000 Ga\n0.168986 0.831014 0.250000 Ga\n0.332928 0.667072 0.750000 Cu\n0.667072 0.332928 0.250000 Cu\n0.336207 0.162921 0.750137 W\n0.663793 0.837079 0.249863 W\n0.837079 0.663793 0.749863 W\n0.162921 0.336207 0.250137 W\n0.701839 0.066237 0.079383 O\n0.298161 0.933763 0.920617 O\n0.933763 0.298161 0.420617 O\n0.066237 0.701839 0.579383 O\n0.806108 0.925540 0.573403 O\n0.193892 0.074460 0.426597 O\n0.074460 0.193892 0.926597 O\n0.925540 0.806108 0.073403 O\n0.571594 0.183270 0.613331 O\n0.428406 0.816730 0.386669 O\n0.816730 0.428406 0.886669 O\n0.183270 0.571594 0.113331 O\n0.594537 0.695296 0.932606 O\n0.405463 0.304704 0.067394 O\n0.304704 0.405463 0.567394 O\n0.695296 0.594537 0.432606 O\n",
"nsites": 24,
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"elements": [
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"W",
"O"
],
"chemical_system": "Cu-Ga-O-W",
"density": 7.727688850587791,
"density_atomic": 0.08879114558742329,
"volume": 270.2972221072396,
"volume_molar": 6.7823663273615855,
"formula_full": "Ga2 Cu2 W4 O16",
"formula_reduced": "GaCu(WO4)2",
"formula_anonymous": "ABC2D8",
"energy": -191.96509649,
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"spacegroup": 15
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{
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