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{
"id": "mp-1185489",
"created_at": "2022-09-04T14:40:15.191255Z",
"structure_string": "Lu1 In1 Pt2\n1.0\n0.000000 3.361097 3.361097\n3.361097 0.000000 3.361097\n3.361097 3.361097 0.000000\nLu In Pt\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Lu\n0.500000 0.500000 0.500000 In\n0.250000 0.250000 0.250000 Pt\n0.750000 0.750000 0.750000 Pt\n",
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{
"id": "mp-1227416",
"created_at": "2022-09-04T14:40:21.765777Z",
"structure_string": "Ca2 Zn3 Au9\n1.0\n2.692814 -5.081696 0.000000\n2.692814 5.081696 0.000000\n0.000000 0.000000 9.916959\nCa Zn Au\n2 3 9\ndirect\n0.000000 0.500000 0.755251 Ca\n0.500000 0.000000 0.244749 Ca\n0.000000 0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Zn\n0.000000 0.500000 0.057117 Au\n0.500000 0.000000 0.545317 Au\n0.500000 0.000000 0.942883 Au\n0.000000 0.500000 0.454683 Au\n0.702924 0.802591 0.741255 Au\n0.197409 0.297076 0.258745 Au\n0.802591 0.702924 0.258745 Au\n0.297076 0.197409 0.741255 Au\n0.500000 0.500000 0.000000 Au\n",
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"volume": 271.40856624378284,
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"formula_full": "Ca2 Zn3 Au9",
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"updated_at": "2021-11-28T01:35:02.852000Z",
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},
{
"id": "mp-1208006",
"created_at": "2022-09-04T14:40:16.824408Z",
"structure_string": "Tm4 Al24 Pd9\n1.0\n-7.346040 0.020096 -1.416496\n-3.688741 6.567688 -0.718870\n0.069279 0.021558 -13.250260\nTm Al Pd\n4 24 9\ndirect\n0.392814 0.169454 0.808681 Tm\n0.607186 0.830546 0.191319 Tm\n0.734147 0.497955 0.808285 Tm\n0.265853 0.502045 0.191715 Tm\n0.684889 0.833992 0.944602 Al\n0.315111 0.166008 0.055398 Al\n0.145579 0.833537 0.560526 Al\n0.854421 0.166463 0.439474 Al\n0.478601 0.166692 0.558335 Al\n0.521399 0.833308 0.441665 Al\n0.216117 0.165564 0.328577 Al\n0.783883 0.834436 0.671423 Al\n0.437213 0.505611 0.671466 Al\n0.562787 0.494389 0.328534 Al\n0.108574 0.160081 0.670330 Al\n0.891426 0.839919 0.329670 Al\n0.353780 0.499414 0.944748 Al\n0.646220 0.500586 0.055252 Al\n0.016274 0.167562 0.952765 Al\n0.983726 0.832438 0.047235 Al\n0.187058 0.499618 0.441058 Al\n0.812942 0.500382 0.558942 Al\n0.733055 0.163343 0.183099 Al\n0.266945 0.836657 0.816901 Al\n0.061496 0.630645 0.815352 Al\n0.938504 0.369355 0.184648 Al\n0.854578 0.042014 0.816179 Al\n0.145422 0.957986 0.183821 Al\n0.119764 0.492516 0.638518 Pd\n0.880236 0.507484 0.361482 Pd\n0.657305 0.171056 0.999518 Pd\n0.342695 0.828944 0.000482 Pd\n0.538642 0.166778 0.361104 Pd\n0.461358 0.833221 0.638896 Pd\n0.778066 0.174356 0.637514 Pd\n0.221934 0.825644 0.362486 Pd\n0.000000 0.500000 0.000000 Pd\n",
"nsites": 37,
"nelements": 3,
"elements": [
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"Al",
"Pd"
],
"chemical_system": "Al-Pd-Tm",
"density": 5.928286884288118,
"density_atomic": 0.05790852575567755,
"volume": 638.9387316836052,
"volume_molar": 10.399402646525788,
"formula_full": "Tm4 Al24 Pd9",
"formula_reduced": "Tm4(Al8Pd3)3",
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"energy": -180.30245982,
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"updated_at": "2021-11-28T01:34:54.744000Z",
"spacegroup": 2
},
{
"id": "mp-28232",
"created_at": "2022-09-04T14:40:20.304193Z",
"structure_string": "Mg2 Ti4 O10\n1.0\n1.879856 -4.912087 0.000000\n1.879856 4.912087 0.000000\n0.000000 0.000000 10.128742\nMg Ti O\n2 4 10\ndirect\n0.804365 0.195635 0.750000 Mg\n0.195635 0.804365 0.250000 Mg\n0.132747 0.867253 0.567394 Ti\n0.867253 0.132747 0.432606 Ti\n0.132747 0.867253 0.932606 Ti\n0.867253 0.132747 0.067394 Ti\n0.686510 0.313490 0.562527 O\n0.313490 0.686510 0.437473 O\n0.313490 0.686510 0.062527 O\n0.686510 0.313490 0.937473 O\n0.953919 0.046081 0.612905 O\n0.046081 0.953919 0.387095 O\n0.216450 0.783550 0.750000 O\n0.783550 0.216450 0.250000 O\n0.953919 0.046081 0.887095 O\n0.046081 0.953919 0.112905 O\n",
"nsites": 16,
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"elements": [
"Mg",
"Ti",
"O"
],
"chemical_system": "Mg-O-Ti",
"density": 3.5514942605057187,
"density_atomic": 0.08553499711047469,
"volume": 187.0579358216945,
"volume_molar": 7.040557623708067,
"formula_full": "Mg2 Ti4 O10",
"formula_reduced": "MgTi2O5",
"formula_anonymous": "AB2C5",
"energy": -139.08322458,
"energy_per_atom": -8.69270153625,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:51.304000Z",
"spacegroup": 63
},
{
"id": "mp-1096409",
"created_at": "2022-09-04T14:40:20.308853Z",
"structure_string": "Li1 Zn1 Hg2\n1.0\n-5.536487 5.569827 7.820869\n5.536487 -5.569827 7.820869\n5.536487 5.569827 -7.820869\nLi Zn Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Zn\n0.245556 0.000000 0.245556 Hg\n0.754444 0.000000 0.754444 Hg\n",
"nsites": 4,
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"elements": [
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"Zn",
"Hg"
],
"chemical_system": "Hg-Li-Zn",
"density": 0.8150900704373297,
"density_atomic": 0.004146379015435742,
"volume": 964.6971454151162,
"volume_molar": 145.23855001150045,
"formula_full": "Li1 Zn1 Hg2",
"formula_reduced": "LiZnHg2",
"formula_anonymous": "ABC2",
"energy": -1.82560462,
"energy_per_atom": -0.456401155,
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"updated_at": "2021-11-28T01:34:45.698000Z",
"spacegroup": 71
},
{
"id": "mp-18032",
"created_at": "2022-09-04T14:40:20.312864Z",
"structure_string": "Nb10 Ga8\n1.0\n4.006566 -6.939575 0.000000\n4.006566 6.939575 0.000000\n0.000000 0.000000 5.482121\nNb Ga\n10 8\ndirect\n0.666667 0.333333 0.000000 Nb\n0.333333 0.666667 0.000000 Nb\n0.333333 0.666667 0.500000 Nb\n0.666667 0.333333 0.500000 Nb\n0.718069 0.718069 0.750000 Nb\n0.281931 0.000000 0.750000 Nb\n0.000000 0.281931 0.750000 Nb\n0.281931 0.281931 0.250000 Nb\n0.718069 0.000000 0.250000 Nb\n0.000000 0.718069 0.250000 Nb\n0.000000 0.000000 0.000000 Ga\n0.000000 0.000000 0.500000 Ga\n0.381847 0.381847 0.750000 Ga\n0.618153 0.000000 0.750000 Ga\n0.000000 0.618153 0.750000 Ga\n0.618153 0.618153 0.250000 Ga\n0.381847 0.000000 0.250000 Ga\n0.000000 0.381847 0.250000 Ga\n",
"nsites": 18,
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"elements": [
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"Ga"
],
"chemical_system": "Ga-Nb",
"density": 8.099007933583422,
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"volume": 304.8483071303602,
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"formula_full": "Nb10 Ga8",
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"formula_anonymous": "A4B5",
"energy": -131.50180905,
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},
{
"id": "mp-1232076",
"created_at": "2022-09-04T14:40:15.409995Z",
"structure_string": "Er8 Mg4 Se16\n1.0\n3.982092 0.000000 0.000000\n0.000000 13.084907 0.000000\n0.000000 0.000000 13.924174\nEr Mg Se\n8 4 16\ndirect\n0.250000 0.113098 0.077235 Er\n0.750000 0.886902 0.922765 Er\n0.750000 0.386902 0.577235 Er\n0.250000 0.613098 0.422765 Er\n0.250000 0.144463 0.702720 Er\n0.750000 0.855537 0.297280 Er\n0.750000 0.355537 0.202720 Er\n0.250000 0.644463 0.797280 Er\n0.750000 0.117167 0.438910 Mg\n0.250000 0.882833 0.561090 Mg\n0.250000 0.382833 0.938910 Mg\n0.750000 0.617167 0.061090 Mg\n0.750000 0.016778 0.612321 Se\n0.250000 0.983222 0.387679 Se\n0.250000 0.483222 0.112321 Se\n0.750000 0.516778 0.887679 Se\n0.250000 0.032705 0.881471 Se\n0.750000 0.967295 0.118529 Se\n0.750000 0.467295 0.381471 Se\n0.250000 0.532705 0.618529 Se\n0.250000 0.218102 0.254824 Se\n0.750000 0.781898 0.745176 Se\n0.750000 0.281898 0.754824 Se\n0.250000 0.718102 0.245176 Se\n0.750000 0.256099 0.016248 Se\n0.250000 0.743901 0.983752 Se\n0.250000 0.243901 0.516248 Se\n0.750000 0.756099 0.483752 Se\n",
"nsites": 28,
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"elements": [
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"Mg",
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],
"chemical_system": "Er-Mg-Se",
"density": 6.176530786406895,
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"volume": 725.5233120541287,
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"formula_full": "Er8 Mg4 Se16",
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"formula_anonymous": "AB2C4",
"energy": -151.86933700999998,
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"spacegroup": 62
},
{
"id": "mp-818385",
"created_at": "2022-09-04T14:40:20.529818Z",
"structure_string": "Rb12 V8 Zn4 P16 O68\n1.0\n7.229111 0.000000 0.000000\n0.000000 9.603430 0.000000\n0.000000 0.000000 23.535688\nRb V Zn P O\n12 8 4 16 68\ndirect\n0.730433 0.612356 0.555753 Rb\n0.769567 0.387644 0.055753 Rb\n0.230433 0.887644 0.444247 Rb\n0.269567 0.112356 0.944247 Rb\n0.731127 0.152444 0.658715 Rb\n0.768873 0.847556 0.158715 Rb\n0.231127 0.347556 0.341285 Rb\n0.268873 0.652444 0.841285 Rb\n0.212104 0.422700 0.664465 Rb\n0.287896 0.577300 0.164465 Rb\n0.712104 0.077300 0.335535 Rb\n0.787896 0.922700 0.835535 Rb\n0.954822 0.249295 0.508032 V\n0.545178 0.750705 0.008032 V\n0.454822 0.250705 0.491968 V\n0.045178 0.749295 0.991968 V\n0.223320 0.020196 0.744108 V\n0.276680 0.979804 0.244108 V\n0.723320 0.479804 0.255892 V\n0.776680 0.520196 0.755892 V\n0.227184 0.771339 0.598256 Zn\n0.272816 0.228661 0.098256 Zn\n0.727184 0.728661 0.401744 Zn\n0.772816 0.271339 0.901744 Zn\n0.253940 0.103232 0.594882 P\n0.246060 0.896768 0.094882 P\n0.753940 0.396768 0.405118 P\n0.746060 0.603232 0.905118 P\n0.220115 0.520653 0.496622 P\n0.279885 0.479347 0.996622 P\n0.720115 0.979347 0.503378 P\n0.779885 0.020653 0.003378 P\n0.495172 0.244998 0.804354 P\n0.004828 0.755002 0.304354 P\n0.995172 0.255002 0.195646 P\n0.504828 0.744998 0.695646 P\n0.082835 0.294570 0.805359 P\n0.417165 0.705430 0.305359 P\n0.582835 0.205430 0.194641 P\n0.917165 0.794570 0.694641 P\n0.074732 0.199598 0.752771 O\n0.425268 0.800402 0.252771 O\n0.574732 0.300402 0.247229 O\n0.925268 0.699598 0.747229 O\n0.009706 0.441010 0.792619 O\n0.490294 0.558990 0.292619 O\n0.509706 0.058990 0.207381 O\n0.990294 0.941010 0.707381 O\n0.069012 0.179373 0.577100 O\n0.430988 0.820627 0.077100 O\n0.569012 0.320627 0.422900 O\n0.930988 0.679373 0.922900 O\n0.915125 0.304680 0.431122 O\n0.584875 0.695320 0.931122 O\n0.415125 0.195320 0.568878 O\n0.084875 0.804680 0.068878 O\n0.061437 0.426848 0.524436 O\n0.438563 0.573152 0.024436 O\n0.561437 0.073152 0.475564 O\n0.938563 0.926848 0.975564 O\n0.275652 0.112612 0.659199 O\n0.224348 0.887388 0.159199 O\n0.775652 0.387388 0.340801 O\n0.724348 0.612612 0.840801 O\n0.906877 0.060056 0.486199 O\n0.593123 0.939944 0.986199 O\n0.406877 0.439944 0.513801 O\n0.093123 0.560056 0.013801 O\n0.625965 0.355422 0.782238 O\n0.874035 0.644578 0.282238 O\n0.125965 0.144578 0.217762 O\n0.374035 0.855422 0.717762 O\n0.744330 0.287126 0.531443 O\n0.755670 0.712874 0.031443 O\n0.244330 0.212874 0.468557 O\n0.255670 0.787126 0.968557 O\n0.259238 0.957253 0.569421 O\n0.240762 0.042747 0.069421 O\n0.759238 0.542747 0.430579 O\n0.740762 0.457253 0.930579 O\n0.436392 0.682531 0.639381 O\n0.063608 0.317469 0.139381 O\n0.936392 0.817469 0.360619 O\n0.563608 0.182531 0.860619 O\n0.458358 0.129943 0.760415 O\n0.041642 0.870057 0.260415 O\n0.958358 0.370057 0.239585 O\n0.541642 0.629943 0.739585 O\n0.215394 0.659655 0.528924 O\n0.284606 0.340345 0.028924 O\n0.715394 0.840345 0.471076 O\n0.784606 0.159655 0.971076 O\n0.998951 0.728667 0.641296 O\n0.501049 0.271333 0.141296 O\n0.498951 0.771333 0.358704 O\n0.001049 0.228667 0.858704 O\n0.301266 0.324223 0.817285 O\n0.198734 0.675777 0.317285 O\n0.801266 0.175777 0.182715 O\n0.698734 0.824223 0.682715 O\n0.187004 0.960328 0.809339 O\n0.312996 0.039672 0.309339 O\n0.687004 0.539672 0.190661 O\n0.812996 0.460328 0.690661 O\n0.200420 0.537012 0.433712 O\n0.299580 0.462988 0.933712 O\n0.700420 0.962988 0.566288 O\n0.799580 0.037012 0.066288 O\n",
"nsites": 108,
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"elements": [
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"P",
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],
"chemical_system": "O-P-Rb-V-Zn",
"density": 3.3316732779857956,
"density_atomic": 0.06609758453316907,
"volume": 1633.9477571348084,
"volume_molar": 9.110984618474177,
"formula_full": "Rb12 V8 Zn4 P16 O68",
"formula_reduced": "Rb3V2ZnP4O17",
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"spacegroup": 19
},
{
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{
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