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{
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{
"id": "mp-1293037",
"created_at": "2022-09-04T14:40:15.647007Z",
"structure_string": "Li4 V4 P4 O20\n1.0\n5.385865 -0.704159 0.807873\n-1.520897 7.108360 -0.320650\n1.544148 1.655449 11.280427\nLi V P O\n4 4 4 20\ndirect\n0.988696 0.408814 0.195989 Li\n0.488874 0.908647 0.696374 Li\n0.511110 0.091417 0.303629 Li\n0.011335 0.591236 0.804008 Li\n0.385532 0.341632 0.942806 V\n0.614723 0.658167 0.057111 V\n0.885233 0.841762 0.442905 V\n0.114623 0.158337 0.557145 V\n0.041204 0.994742 0.164065 P\n0.541290 0.494789 0.664103 P\n0.458667 0.505256 0.335884 P\n0.958749 0.005241 0.835961 P\n0.638160 0.385978 0.300888 O\n0.138364 0.886067 0.801169 O\n0.861626 0.113943 0.198843 O\n0.361861 0.614105 0.699127 O\n0.770910 0.011031 0.512112 O\n0.271129 0.510846 0.011976 O\n0.729207 0.488962 0.987934 O\n0.228933 0.989044 0.487938 O\n0.904590 0.799617 0.121041 O\n0.404409 0.299913 0.620948 O\n0.595477 0.700135 0.379042 O\n0.095391 0.200364 0.878994 O\n0.134762 0.939053 0.276805 O\n0.634964 0.438688 0.776715 O\n0.365117 0.561325 0.223219 O\n0.865125 0.060950 0.723244 O\n0.312832 0.121091 0.063870 O\n0.812791 0.621246 0.563922 O\n0.187104 0.378781 0.436053 O\n0.687212 0.878823 0.936178 O\n",
"nsites": 32,
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"elements": [
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"O"
],
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"formula_full": "Li4 V4 P4 O20",
"formula_reduced": "LiVPO5",
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"spacegroup": 2
},
{
"id": "mp-31380",
"created_at": "2022-09-04T14:40:23.629395Z",
"structure_string": "Sm2 Pd2\n1.0\n1.902597 -5.397881 0.000000\n1.902597 5.397881 0.000000\n0.000000 0.000000 4.646358\nSm Pd\n2 2\ndirect\n0.137115 0.862885 0.750000 Sm\n0.862885 0.137115 0.250000 Sm\n0.414083 0.585917 0.750000 Pd\n0.585917 0.414083 0.250000 Pd\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Sm",
"Pd"
],
"chemical_system": "Pd-Sm",
"density": 8.935677978298632,
"density_atomic": 0.041912851927675694,
"volume": 95.43612080853747,
"volume_molar": 14.36824382743444,
"formula_full": "Sm2 Pd2",
"formula_reduced": "SmPd",
"formula_anonymous": "AB",
"energy": -23.21514053,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:54.071000Z",
"spacegroup": 63
},
{
"id": "mp-22221",
"created_at": "2022-09-04T14:40:26.698966Z",
"structure_string": "Mn1 Cu2 Sn1\n1.0\n0.000000 3.121470 3.121470\n3.121470 0.000000 3.121470\n3.121470 3.121470 0.000000\nMn Cu Sn\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Mn\n0.250000 0.250000 0.250000 Cu\n0.750000 0.750000 0.750000 Cu\n0.000000 0.000000 0.000000 Sn\n",
"nsites": 4,
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"elements": [
"Mn",
"Cu",
"Sn"
],
"chemical_system": "Cu-Mn-Sn",
"density": 8.209805459297346,
"density_atomic": 0.06575859108512228,
"volume": 60.828553866401045,
"volume_molar": 9.157952840267733,
"formula_full": "Mn1 Cu2 Sn1",
"formula_reduced": "MnCu2Sn",
"formula_anonymous": "ABC2",
"energy": -21.02928758,
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"updated_at": "2021-11-28T01:34:54.070000Z",
"spacegroup": 225
},
{
"id": "mp-532160",
"created_at": "2022-09-04T14:40:23.540662Z",
"structure_string": "Ca56 Mn4 P44\n1.0\n-7.659125 7.665348 10.234634\n7.659125 -7.665348 10.234634\n7.659125 7.665348 -10.234634\nCa Mn P\n56 4 44\ndirect\n0.500000 0.351783 0.851783 Ca\n0.645467 0.623438 0.114669 Ca\n0.877923 0.840483 0.379207 Ca\n0.585738 0.500770 0.771470 Ca\n0.729358 0.372626 0.096564 Ca\n0.461275 0.340483 0.462560 Ca\n0.366773 0.268456 0.147657 Ca\n0.867135 0.723407 0.096760 Ca\n0.695666 0.274391 0.779345 Ca\n0.144547 0.995654 0.647852 Ca\n0.969992 0.493317 0.114550 Ca\n0.120799 0.768456 0.401683 Ca\n0.855453 0.503305 0.851107 Ca\n0.414262 0.185732 0.915032 Ca\n0.774104 0.498692 0.583819 Ca\n0.304334 0.083679 0.578725 Ca\n0.997760 0.729762 0.910388 Ca\n0.232033 0.133479 0.352095 Ca\n0.879201 0.280884 0.647657 Ca\n0.781384 0.633479 0.401446 Ca\n0.002240 0.912628 0.732002 Ca\n0.159262 0.038195 0.038499 Ca\n0.270700 0.685732 0.271470 Ca\n0.122077 0.501285 0.962560 Ca\n0.000000 0.647984 0.647984 Ca\n0.491231 0.969203 0.614669 Ca\n0.276062 0.872626 0.143268 Ca\n0.000303 0.379236 0.538499 Ca\n0.508769 0.123438 0.477971 Ca\n0.218616 0.620062 0.852095 Ca\n0.999697 0.538195 0.378933 Ca\n0.500000 0.851783 0.351783 Ca\n0.378767 0.993317 0.023325 Ca\n0.225896 0.809716 0.724589 Ca\n0.354533 0.469203 0.977971 Ca\n0.504954 0.583679 0.279345 Ca\n0.723938 0.867205 0.596564 Ca\n0.626647 0.223407 0.356272 Ca\n0.270642 0.367205 0.643268 Ca\n0.495046 0.774391 0.078725 Ca\n0.180626 0.412628 0.410388 Ca\n0.729300 0.000770 0.415032 Ca\n0.085127 0.309716 0.083819 Ca\n0.652198 0.003305 0.147852 Ca\n0.373353 0.729625 0.596760 Ca\n0.538725 0.001285 0.879207 Ca\n0.347802 0.495654 0.351107 Ca\n0.819374 0.229762 0.232002 Ca\n0.633227 0.780884 0.901683 Ca\n0.132865 0.229625 0.856272 Ca\n0.030008 0.144559 0.523325 Ca\n0.767967 0.120062 0.901446 Ca\n0.914873 0.998692 0.224589 Ca\n0.621233 0.644559 0.614550 Ca\n0.840738 0.879236 0.878933 Ca\n0.000000 0.147984 0.147984 Ca\n0.625696 0.373990 0.249666 Mn\n0.124324 0.873990 0.248294 Mn\n0.875676 0.123970 0.749666 Mn\n0.374304 0.623970 0.748294 Mn\n0.553592 0.432423 0.111604 P\n0.426039 0.269575 0.603913 P\n0.746312 0.496248 0.991877 P\n0.855363 0.605689 0.210917 P\n0.768952 0.668833 0.845684 P\n0.557642 0.443136 0.378875 P\n0.064261 0.943136 0.385494 P\n0.253688 0.245565 0.749936 P\n0.678192 0.335161 0.607307 P\n0.053759 0.942097 0.120116 P\n0.831715 0.728639 0.654349 P\n0.321808 0.929115 0.656969 P\n0.058698 0.678407 0.109015 P\n0.935739 0.321233 0.878875 P\n0.987938 0.513438 0.750312 P\n0.821980 0.442097 0.388338 P\n0.320819 0.932423 0.378831 P\n0.573961 0.177874 0.843536 P\n0.168285 0.822634 0.896923 P\n0.272146 0.429115 0.107307 P\n0.012062 0.762373 0.525500 P\n0.495629 0.745565 0.491877 P\n0.394773 0.105689 0.250326 P\n0.231048 0.076733 0.899881 P\n0.144637 0.355554 0.750326 P\n0.334338 0.677874 0.103913 P\n0.925711 0.322634 0.154349 P\n0.178020 0.566357 0.620116 P\n0.679181 0.058012 0.611604 P\n0.504371 0.996248 0.249936 P\n0.569392 0.178407 0.119709 P\n0.442358 0.821233 0.885494 P\n0.176852 0.576733 0.345684 P\n0.665662 0.769575 0.343536 P\n0.446408 0.558012 0.878831 P\n0.823148 0.168833 0.399881 P\n0.236873 0.262373 0.250312 P\n0.430608 0.550317 0.609015 P\n0.941302 0.050317 0.619709 P\n0.727854 0.835161 0.156969 P\n0.763127 0.013438 0.025500 P\n0.605227 0.855554 0.710917 P\n0.074289 0.228639 0.396923 P\n0.946241 0.066357 0.888338 P\n",
"nsites": 104,
"nelements": 3,
"elements": [
"Ca",
"Mn",
"P"
],
"chemical_system": "Ca-Mn-P",
"density": 2.6439931561334538,
"density_atomic": 0.043270309122465184,
"volume": 2403.495655777625,
"volume_molar": 13.917489572251313,
"formula_full": "Ca56 Mn4 P44",
"formula_reduced": "Ca14MnP11",
"formula_anonymous": "AB11C14",
"energy": -496.75787145,
"energy_per_atom": -4.776517994711538,
"energy_above_hull": null,
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"energy_uncorrected": -496.75787145,
"band_gap": 0.1682000000000005,
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"updated_at": "2021-11-28T01:34:54.068000Z",
"spacegroup": 45
},
{
"id": "mp-558260",
"created_at": "2022-09-04T14:40:15.218892Z",
"structure_string": "Hg48 Cl24 O16\n1.0\n-8.179694 8.179694 8.179694\n8.179694 -8.179694 8.179694\n8.179694 8.179694 -8.179694\nHg Cl O\n48 24 16\ndirect\n0.158061 0.478070 0.660285 Hg\n0.317785 0.320009 0.478070 Hg\n0.002224 0.182215 0.660285 Hg\n0.679991 0.658061 0.997776 Hg\n0.660285 0.158061 0.478070 Hg\n0.339715 0.841939 0.521930 Hg\n0.182215 0.660285 0.002224 Hg\n0.502224 0.160285 0.682215 Hg\n0.160285 0.682215 0.502224 Hg\n0.320009 0.478070 0.317785 Hg\n0.658061 0.160285 0.978070 Hg\n0.021930 0.179991 0.182215 Hg\n0.341939 0.002224 0.320009 Hg\n0.182215 0.021930 0.179991 Hg\n0.817785 0.339715 0.997776 Hg\n0.682215 0.502224 0.160285 Hg\n0.478070 0.660285 0.158061 Hg\n0.997776 0.679991 0.658061 Hg\n0.497776 0.839715 0.317785 Hg\n0.997776 0.817785 0.339715 Hg\n0.658061 0.997776 0.679991 Hg\n0.521930 0.339715 0.841939 Hg\n0.339715 0.997776 0.817785 Hg\n0.179991 0.182215 0.021930 Hg\n0.521930 0.682215 0.679991 Hg\n0.679991 0.521930 0.682215 Hg\n0.839715 0.317785 0.497776 Hg\n0.317785 0.497776 0.839715 Hg\n0.002224 0.320009 0.341939 Hg\n0.978070 0.820009 0.817785 Hg\n0.320009 0.341939 0.002224 Hg\n0.158061 0.179991 0.497776 Hg\n0.817785 0.978070 0.820009 Hg\n0.341939 0.839715 0.021930 Hg\n0.820009 0.502224 0.841939 Hg\n0.820009 0.817785 0.978070 Hg\n0.841939 0.820009 0.502224 Hg\n0.978070 0.658061 0.160285 Hg\n0.497776 0.158061 0.179991 Hg\n0.021930 0.341939 0.839715 Hg\n0.160285 0.978070 0.658061 Hg\n0.660285 0.002224 0.182215 Hg\n0.502224 0.841939 0.820009 Hg\n0.839715 0.021930 0.341939 Hg\n0.478070 0.317785 0.320009 Hg\n0.841939 0.521930 0.339715 Hg\n0.179991 0.497776 0.158061 Hg\n0.682215 0.679991 0.521930 Hg\n0.986851 0.513149 0.750000 Cl\n0.473701 0.486851 0.736851 Cl\n0.236851 0.750000 0.263149 Cl\n0.250000 0.013149 0.486851 Cl\n0.263149 0.236851 0.750000 Cl\n0.973701 0.236851 0.986851 Cl\n0.763149 0.250000 0.736851 Cl\n0.236851 0.986851 0.973701 Cl\n0.513149 0.750000 0.986851 Cl\n0.250000 0.736851 0.763149 Cl\n0.986851 0.973701 0.236851 Cl\n0.736851 0.763149 0.250000 Cl\n0.263149 0.526299 0.513149 Cl\n0.763149 0.013149 0.026299 Cl\n0.013149 0.026299 0.763149 Cl\n0.486851 0.250000 0.013149 Cl\n0.750000 0.986851 0.513149 Cl\n0.013149 0.486851 0.250000 Cl\n0.736851 0.473701 0.486851 Cl\n0.526299 0.513149 0.263149 Cl\n0.750000 0.263149 0.236851 Cl\n0.486851 0.736851 0.473701 Cl\n0.026299 0.763149 0.013149 Cl\n0.513149 0.263149 0.526299 Cl\n0.000000 0.903093 0.500000 O\n0.000000 0.096907 0.500000 O\n0.596907 0.500000 0.000000 O\n0.403093 0.500000 0.000000 O\n0.403093 0.403093 0.403093 O\n0.500000 0.000000 0.096907 O\n0.596907 0.596907 0.596907 O\n0.000000 0.596907 0.500000 O\n0.096907 0.096907 0.096907 O\n0.500000 0.000000 0.403093 O\n0.000000 0.403093 0.500000 O\n0.500000 0.000000 0.903093 O\n0.903093 0.500000 0.000000 O\n0.500000 0.000000 0.596907 O\n0.096907 0.500000 0.000000 O\n0.903093 0.903093 0.903093 O\n",
"nsites": 88,
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"elements": [
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"Cl",
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],
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"volume": 2189.1280348583946,
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"formula_full": "Hg48 Cl24 O16",
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"formula_anonymous": "A2B3C6",
"energy": -190.19239863,
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"spacegroup": 230
},
{
"id": "mp-1227313",
"created_at": "2022-09-04T14:40:06.594090Z",
"structure_string": "Bi1 Pd6 Pb1\n1.0\n4.131350 0.000000 0.000000\n0.000000 4.131350 0.000000\n0.000000 0.000000 8.258890\nBi Pd Pb\n1 6 1\ndirect\n0.000000 0.000000 0.000000 Bi\n0.500000 0.500000 0.000000 Pd\n0.500000 0.500000 0.500000 Pd\n0.500000 0.000000 0.250437 Pd\n0.500000 0.000000 0.749563 Pd\n0.000000 0.500000 0.250437 Pd\n0.000000 0.500000 0.749563 Pd\n0.000000 0.000000 0.500000 Pb\n",
"nsites": 8,
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"elements": [
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],
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"volume": 140.96317077521704,
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"formula_full": "Bi1 Pd6 Pb1",
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"energy": -40.84315803,
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},
{
"id": "mp-1080866",
"created_at": "2022-09-04T14:40:24.733419Z",
"structure_string": "Ce12 Se24\n1.0\n9.424274 -16.323321 0.000000\n9.424274 16.323321 0.000000\n0.000000 0.000000 7.603543\nCe Se\n12 24\ndirect\n0.466590 0.311500 0.780204 Ce\n0.844910 0.533410 0.780204 Ce\n0.688500 0.155090 0.780204 Ce\n0.533410 0.844910 0.780204 Ce\n0.311500 0.466590 0.780204 Ce\n0.155090 0.688500 0.780204 Ce\n0.533410 0.688500 0.219796 Ce\n0.155090 0.466590 0.219796 Ce\n0.311500 0.844910 0.219796 Ce\n0.466590 0.155090 0.219796 Ce\n0.688500 0.533410 0.219796 Ce\n0.844910 0.311500 0.219796 Ce\n0.813605 0.627209 0.000000 Se\n0.813605 0.186395 0.000000 Se\n0.372791 0.186395 0.000000 Se\n0.186395 0.813605 0.000000 Se\n0.627209 0.813605 0.000000 Se\n0.186395 0.372791 0.000000 Se\n0.615005 0.615005 0.347217 Se\n0.000000 0.384995 0.347217 Se\n0.384995 0.000000 0.347217 Se\n0.384995 0.384995 0.652783 Se\n0.000000 0.615005 0.652783 Se\n0.615005 0.000000 0.652783 Se\n0.589024 0.410976 0.000000 Se\n0.821952 0.410976 0.000000 Se\n0.589024 0.178048 0.000000 Se\n0.410976 0.821952 0.000000 Se\n0.410976 0.589024 0.000000 Se\n0.178048 0.589024 0.000000 Se\n0.742490 0.484980 0.500000 Se\n0.742490 0.257510 0.500000 Se\n0.515020 0.257510 0.500000 Se\n0.257510 0.742490 0.500000 Se\n0.484980 0.742490 0.500000 Se\n0.257510 0.515020 0.500000 Se\n",
"nsites": 36,
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"elements": [
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],
"chemical_system": "Ce-Se",
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"volume": 2339.3889133446323,
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"formula_full": "Ce12 Se24",
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"formula_anonymous": "AB2",
"energy": -205.99048898,
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},
{
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}