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{
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{
"id": "mp-20190",
"created_at": "2022-09-04T14:39:25.328901Z",
"structure_string": "La4 Zn4 Sn4\n1.0\n2.313982 -4.007934 0.000000\n2.313982 4.007934 0.000000\n0.000000 0.000000 17.179401\nLa Zn Sn\n4 4 4\ndirect\n0.000000 0.000000 0.750000 La\n0.000000 0.000000 0.250000 La\n0.000000 0.000000 0.500000 La\n0.000000 0.000000 0.000000 La\n0.666667 0.333333 0.845094 Zn\n0.666667 0.333333 0.654906 Zn\n0.333333 0.666667 0.154906 Zn\n0.333333 0.666667 0.345094 Zn\n0.666667 0.333333 0.116358 Sn\n0.666667 0.333333 0.383642 Sn\n0.333333 0.666667 0.883642 Sn\n0.333333 0.666667 0.616358 Sn\n",
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{
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"structure_string": "Ti2 Tl2 P2 S10\n1.0\n6.746944 0.000000 0.000000\n-0.200358 7.114472 0.000000\n-1.588160 -2.761635 8.851194\nTi Tl P S\n2 2 2 10\ndirect\n0.503084 0.276965 0.000538 Ti\n0.496916 0.723035 0.999462 Ti\n0.727256 0.692330 0.441963 Tl\n0.272744 0.307670 0.558037 Tl\n0.283803 0.894146 0.732816 P\n0.716197 0.105854 0.267184 P\n0.174576 0.692540 0.826444 S\n0.345299 0.542681 0.125375 S\n0.410155 0.061223 0.169300 S\n0.589845 0.938777 0.830700 S\n0.177380 0.161744 0.830321 S\n0.772721 0.190004 0.491780 S\n0.654701 0.457319 0.874625 S\n0.227279 0.809996 0.508220 S\n0.822620 0.838256 0.169679 S\n0.825424 0.307460 0.173556 S\n",
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"elements": [
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"chemical_system": "P-S-Ti-Tl",
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"formula_full": "Ti2 Tl2 P2 S10",
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"updated_at": "2021-11-28T01:34:33.347000Z",
"spacegroup": 2
},
{
"id": "mp-1026844",
"created_at": "2022-09-04T14:42:22.475670Z",
"structure_string": "K1 Sr1 Mg14\n1.0\n6.831411 0.000000 0.000000\n-3.415705 5.916174 0.000000\n0.000000 0.000000 10.512142\nK Sr Mg\n1 1 14\ndirect\n0.166667 0.333333 0.125000 K\n0.166667 0.333333 0.625000 Sr\n0.173103 0.836551 0.125000 Mg\n0.177718 0.838859 0.625000 Mg\n0.663449 0.326897 0.125000 Mg\n0.661141 0.322282 0.625000 Mg\n0.663449 0.836551 0.125000 Mg\n0.661141 0.838859 0.625000 Mg\n0.344851 0.155149 0.375747 Mg\n0.344851 0.155149 0.874253 Mg\n0.344851 0.689702 0.375747 Mg\n0.344851 0.689702 0.874253 Mg\n0.810298 0.155149 0.375747 Mg\n0.810298 0.155149 0.874253 Mg\n0.833333 0.666667 0.376008 Mg\n0.833333 0.666667 0.873992 Mg\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "K-Mg-Sr",
"density": 1.825208679374923,
"density_atomic": 0.03765974809173756,
"volume": 424.8567983254873,
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"formula_full": "K1 Sr1 Mg14",
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"updated_at": "2021-11-28T01:35:44.142000Z",
"spacegroup": 187
},
{
"id": "mp-1105776",
"created_at": "2022-09-04T14:47:45.285126Z",
"structure_string": "Rb4 Mn6 S8\n1.0\n-6.083005 0.000000 0.000000\n-3.041502 -5.714242 6.875199\n-3.041502 5.714242 6.875199\nRb Mn S\n4 6 8\ndirect\n0.736863 0.378533 0.621467 Rb\n0.263137 0.621467 0.378533 Rb\n0.763137 0.878533 0.121467 Rb\n0.236863 0.121467 0.878533 Rb\n0.750000 0.750000 0.750000 Mn\n0.250000 0.250000 0.250000 Mn\n0.250000 0.525596 0.974404 Mn\n0.250000 0.974404 0.525596 Mn\n0.750000 0.474404 0.025596 Mn\n0.750000 0.025596 0.474404 Mn\n0.566635 0.285744 0.016941 S\n0.130680 0.016941 0.285744 S\n0.933365 0.483059 0.214256 S\n0.369320 0.214256 0.483059 S\n0.433365 0.714256 0.983059 S\n0.869320 0.983059 0.714256 S\n0.066635 0.516941 0.785744 S\n0.630680 0.785744 0.516941 S\n",
"nsites": 18,
"nelements": 3,
"elements": [
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],
"chemical_system": "Mn-Rb-S",
"density": 3.2241416515324754,
"density_atomic": 0.037660010249947765,
"volume": 477.96057092217507,
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"formula_full": "Rb4 Mn6 S8",
"formula_reduced": "Rb2Mn3S4",
"formula_anonymous": "A2B3C4",
"energy": -110.10062283,
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"updated_at": "2021-11-28T01:38:18.766000Z",
"spacegroup": 72
},
{
"id": "mp-1186152",
"created_at": "2022-09-04T14:42:02.185369Z",
"structure_string": "Na2 Hg6\n1.0\n3.336647 -5.779242 0.000000\n3.336647 5.779242 0.000000\n0.000000 0.000000 5.508011\nNa Hg\n2 6\ndirect\n0.666667 0.333333 0.250000 Na\n0.333333 0.666667 0.750000 Na\n0.832808 0.167192 0.750000 Hg\n0.334384 0.167192 0.750000 Hg\n0.832808 0.665616 0.750000 Hg\n0.167192 0.832808 0.250000 Hg\n0.665616 0.832808 0.250000 Hg\n0.167192 0.334384 0.250000 Hg\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "Hg-Na",
"density": 9.767562772067706,
"density_atomic": 0.037660323732844454,
"volume": 212.42515217740976,
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"formula_full": "Na2 Hg6",
"formula_reduced": "NaHg3",
"formula_anonymous": "AB3",
"energy": -6.01804276,
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"updated_at": "2021-11-28T01:35:28.572000Z",
"spacegroup": 194
},
{
"id": "mp-1212683",
"created_at": "2022-09-04T14:40:25.338065Z",
"structure_string": "Eu4 Mg4 Ag4\n1.0\n4.608638 0.000000 0.000000\n0.000000 7.748944 0.000000\n0.000000 0.000000 8.922399\nEu Mg Ag\n4 4 4\ndirect\n0.250000 0.533155 0.178126 Eu\n0.750000 0.466845 0.821874 Eu\n0.750000 0.966845 0.678126 Eu\n0.250000 0.033155 0.321874 Eu\n0.250000 0.639157 0.560184 Mg\n0.750000 0.360843 0.439816 Mg\n0.750000 0.860843 0.060184 Mg\n0.250000 0.139157 0.939816 Mg\n0.250000 0.771864 0.875563 Ag\n0.750000 0.228136 0.124437 Ag\n0.750000 0.728136 0.375563 Ag\n0.250000 0.271864 0.624437 Ag\n",
"nsites": 12,
"nelements": 3,
"elements": [
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"Mg",
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],
"chemical_system": "Ag-Eu-Mg",
"density": 5.922982178803209,
"density_atomic": 0.03766036169714934,
"volume": 318.6374070567763,
"volume_molar": 15.990660972477702,
"formula_full": "Eu4 Mg4 Ag4",
"formula_reduced": "EuMgAg",
"formula_anonymous": "ABC",
"energy": -62.16158955,
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"updated_at": "2021-11-28T01:34:54.080000Z",
"spacegroup": 62
},
{
"id": "mp-1110857",
"created_at": "2022-09-04T14:41:15.692557Z",
"structure_string": "K2 Ta1 Ag1 F6\n1.0\n7.214510 0.000000 0.000000\n3.607255 6.247949 0.000000\n3.607255 2.082649 5.890622\nK Ta Ag 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 Ta\n0.000000 0.000000 0.000000 Ag\n0.311138 0.688862 0.311138 F\n0.688862 0.688862 0.311138 F\n0.688862 0.311138 0.688862 F\n0.688862 0.311138 0.311138 F\n0.311138 0.688862 0.688862 F\n0.311138 0.311138 0.688862 F\n",
"nsites": 10,
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"elements": [
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"Ag",
"F"
],
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"density": 3.0080946790733565,
"density_atomic": 0.037661232564147676,
"volume": 265.525032484457,
"volume_molar": 15.990291209249726,
"formula_full": "K2 Ta1 Ag1 F6",
"formula_reduced": "K2TaAgF6",
"formula_anonymous": "ABC2D6",
"energy": -55.017203,
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"updated_at": "2021-11-28T01:35:20.243000Z",
"spacegroup": 225
},
{
"id": "mp-1180968",
"created_at": "2022-09-04T14:40:33.373395Z",
"structure_string": "La2 Cl6 O18\n1.0\n4.330823 -7.772523 0.000000\n4.330823 7.772523 0.000000\n0.000000 0.000000 10.254380\nLa Cl O\n2 6 18\ndirect\n0.329919 0.663836 0.250000 La\n0.663836 0.329919 0.750000 La\n0.743404 0.002145 0.001187 Cl\n0.002145 0.743404 0.998813 Cl\n0.258136 0.258136 0.000000 Cl\n0.743404 0.002145 0.498813 Cl\n0.002145 0.743404 0.501187 Cl\n0.258136 0.258136 0.500000 Cl\n0.572765 0.828649 0.010802 O\n0.167335 0.739957 0.005848 O\n0.262945 0.428332 0.008656 O\n0.572765 0.828649 0.489198 O\n0.167335 0.739957 0.494152 O\n0.262945 0.428332 0.491344 O\n0.828649 0.572765 0.510802 O\n0.739957 0.167335 0.505848 O\n0.428332 0.262945 0.508656 O\n0.828649 0.572765 0.989198 O\n0.739957 0.167335 0.994152 O\n0.428332 0.262945 0.991344 O\n0.397051 0.929312 0.250000 O\n0.066668 0.464900 0.250000 O\n0.532806 0.608069 0.250000 O\n0.929312 0.397051 0.750000 O\n0.464900 0.066668 0.750000 O\n0.608069 0.532806 0.750000 O\n",
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"volume": 690.354012268052,
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"formula_full": "La2 Cl6 O18",
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"spacegroup": 40
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{
"id": "mp-1212306",
"created_at": "2022-09-04T14:47:18.890473Z",
"structure_string": "Ho16 Cd4 Pt4\n1.0\n0.000000 6.829897 6.829897\n6.829897 0.000000 6.829897\n6.829897 6.829897 0.000000\nHo Cd Pt\n16 4 4\ndirect\n0.601489 0.601489 0.601489 Ho\n0.601489 0.601489 0.195533 Ho\n0.601489 0.195533 0.601489 Ho\n0.195533 0.601489 0.601489 Ho\n0.060438 0.439562 0.439562 Ho\n0.439562 0.060438 0.060438 Ho\n0.439562 0.060438 0.439562 Ho\n0.060438 0.439562 0.060438 Ho\n0.439562 0.439562 0.060438 Ho\n0.060438 0.060438 0.439562 Ho\n0.185053 0.814947 0.814947 Ho\n0.814947 0.185053 0.185053 Ho\n0.814947 0.185053 0.814947 Ho\n0.185053 0.814947 0.185053 Ho\n0.814947 0.814947 0.185053 Ho\n0.185053 0.185053 0.814947 Ho\n0.831865 0.831865 0.831865 Cd\n0.831865 0.831865 0.504405 Cd\n0.831865 0.504405 0.831865 Cd\n0.504405 0.831865 0.831865 Cd\n0.392843 0.392843 0.392843 Pt\n0.392843 0.392843 0.821470 Pt\n0.392843 0.821470 0.392843 Pt\n0.821470 0.392843 0.392843 Pt\n",
"nsites": 24,
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"volume": 637.1951454145546,
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"formula_full": "Ho16 Cd4 Pt4",
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"spacegroup": 216
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{
"id": "mp-1179529",
"created_at": "2022-09-04T14:47:44.184425Z",
"structure_string": "Si12 O24\n1.0\n9.822645 0.000000 0.000000\n0.000000 9.822645 -0.000000\n0.000000 0.000000 9.906126\nSi O\n12 24\ndirect\n0.270946 0.270946 0.000000 Si\n0.011287 0.375460 0.871751 Si\n0.770946 0.229054 0.750000 Si\n0.229054 0.770946 0.250000 Si\n0.988713 0.624540 0.371751 Si\n0.875460 0.488713 0.621751 Si\n0.729054 0.729054 0.500000 Si\n0.624540 0.988713 0.628249 Si\n0.375460 0.011287 0.128249 Si\n0.511287 0.124540 0.878249 Si\n0.488713 0.875460 0.378249 Si\n0.124540 0.511287 0.121751 Si\n0.980807 0.484846 0.750342 O\n0.349622 0.784443 0.364043 O\n0.400834 0.248450 0.898330 O\n0.650378 0.215557 0.864043 O\n0.150378 0.284443 0.885957 O\n0.751550 0.599166 0.601670 O\n0.251550 0.900834 0.148330 O\n0.215557 0.650378 0.135957 O\n0.480807 0.015154 0.999658 O\n0.849622 0.715557 0.385957 O\n0.019193 0.515154 0.250342 O\n0.015154 0.480807 0.000342 O\n0.099166 0.748450 0.351670 O\n0.519193 0.984846 0.499658 O\n0.599166 0.751550 0.398330 O\n0.248450 0.400834 0.101670 O\n0.748450 0.099166 0.648330 O\n0.484846 0.980807 0.249658 O\n0.284443 0.150378 0.114043 O\n0.515154 0.019193 0.749658 O\n0.784443 0.349622 0.635957 O\n0.900834 0.251550 0.851670 O\n0.715557 0.849622 0.614043 O\n0.984846 0.519193 0.500342 O\n",
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"elements": [
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"formula_full": "Si12 O24",
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{
"id": "mp-1173369",
"created_at": "2022-09-04T14:45:33.408217Z",
"structure_string": "Pr4 Eu2 Se8\n1.0\n-4.529135 4.529135 4.529964\n4.529135 -4.529135 4.529964\n4.529135 4.529135 -4.529964\nPr Eu Se\n4 2 8\ndirect\n0.501443 0.125000 0.876443 Pr\n0.875000 0.751443 0.376443 Pr\n0.248557 0.625000 0.123557 Pr\n0.375000 0.498557 0.623557 Pr\n0.750000 0.250000 0.500000 Eu\n0.000000 0.000000 0.000000 Eu\n0.978635 0.380253 0.250217 Se\n0.478418 0.380036 0.249783 Se\n0.771365 0.521582 0.901618 Se\n0.619747 0.869964 0.598382 Se\n0.130253 0.228635 0.750217 Se\n0.619964 0.869747 0.098382 Se\n0.271582 0.021365 0.401618 Se\n0.130036 0.728418 0.749783 Se\n",
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"volume_molar": 15.98851543352153,
"formula_full": "Pr4 Eu2 Se8",
"formula_reduced": "Pr2EuSe4",
"formula_anonymous": "AB2C4",
"energy": -98.63492037,
"energy_per_atom": -7.0453514550000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -94.85892037,
"band_gap": 0.5078000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0038563,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:03.221000Z",
"spacegroup": 122
},
{
"id": "mp-975059",
"created_at": "2022-09-04T14:42:23.542756Z",
"structure_string": "Mn2 Tl6\n1.0\n3.351516 -5.804996 0.000000\n3.351516 5.804996 0.000000\n0.000000 0.000000 5.458475\nMn Tl\n2 6\ndirect\n0.333333 0.666667 0.750000 Mn\n0.666667 0.333333 0.250000 Mn\n0.170885 0.341770 0.250000 Tl\n0.658230 0.829115 0.250000 Tl\n0.170885 0.829115 0.250000 Tl\n0.829115 0.658230 0.750000 Tl\n0.341770 0.170885 0.750000 Tl\n0.829115 0.170885 0.750000 Tl\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Mn",
"Tl"
],
"chemical_system": "Mn-Tl",
"density": 10.446436902919686,
"density_atomic": 0.03766564804074178,
"volume": 212.39512436761063,
"volume_molar": 15.988416695993216,
"formula_full": "Mn2 Tl6",
"formula_reduced": "MnTl3",
"formula_anonymous": "AB3",
"energy": -29.37824716,
"energy_per_atom": -3.672280895,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.37824716,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.2379947,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.354000Z",
"spacegroup": 194
}
]
}