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{
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"results": [
{
"id": "mp-570009",
"created_at": "2022-09-04T14:47:01.522977Z",
"structure_string": "Np1 Mn2 Si2\n1.0\n-1.970647 1.970647 4.997776\n1.970647 -1.970647 4.997776\n1.970647 1.970647 -4.997776\nNp Mn Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Np\n0.250000 0.750000 0.500000 Mn\n0.750000 0.250000 0.500000 Mn\n0.379931 0.379931 0.000000 Si\n0.620069 0.620069 0.000000 Si\n",
"nsites": 5,
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"elements": [
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"Mn",
"Si"
],
"chemical_system": "Mn-Np-Si",
"density": 8.620856892960152,
"density_atomic": 0.06440440209996723,
"volume": 77.63444480455078,
"volume_molar": 9.350511088749109,
"formula_full": "Np1 Mn2 Si2",
"formula_reduced": "Np(MnSi)2",
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"energy": -42.68083372,
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"spacegroup": 139
},
{
"id": "mp-22559",
"created_at": "2022-09-04T14:46:57.859818Z",
"structure_string": "Pu1 Si2 Ru2\n1.0\n-2.078709 2.078709 4.888389\n2.078709 -2.078709 4.888389\n2.078709 2.078709 -4.888389\nPu Si Ru\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Pu\n0.629743 0.629743 0.000000 Si\n0.370257 0.370257 0.000000 Si\n0.250000 0.750000 0.500000 Ru\n0.750000 0.250000 0.500000 Ru\n",
"nsites": 5,
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"elements": [
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"Si",
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],
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"density": 9.87207949788065,
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"volume": 84.4915237222289,
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"formula_full": "Pu1 Si2 Ru2",
"formula_reduced": "Pu(SiRu)2",
"formula_anonymous": "AB2C2",
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"is_magnetic": true,
"total_magnetization": 5.1858066,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:48.990000Z",
"spacegroup": 139
},
{
"id": "mp-504539",
"created_at": "2022-09-04T14:46:56.441294Z",
"structure_string": "Ca4 Lu8 O16\n1.0\n3.294064 0.000000 0.000000\n0.000000 9.782299 0.000000\n0.000000 0.000000 11.577235\nCa Lu O\n4 8 16\ndirect\n0.750000 0.254055 0.851278 Ca\n0.250000 0.745945 0.148722 Ca\n0.750000 0.754055 0.648722 Ca\n0.250000 0.245945 0.351278 Ca\n0.750000 0.920804 0.390066 Lu\n0.250000 0.079196 0.609934 Lu\n0.750000 0.420804 0.109934 Lu\n0.250000 0.579196 0.890066 Lu\n0.750000 0.925346 0.886126 Lu\n0.250000 0.074654 0.113874 Lu\n0.750000 0.425346 0.613874 Lu\n0.250000 0.574654 0.386126 Lu\n0.750000 0.710257 0.320471 O\n0.250000 0.289743 0.679529 O\n0.750000 0.210257 0.179529 O\n0.250000 0.789743 0.820471 O\n0.750000 0.628098 0.022865 O\n0.250000 0.371902 0.977135 O\n0.750000 0.128098 0.477135 O\n0.250000 0.871902 0.522865 O\n0.750000 0.017393 0.715776 O\n0.250000 0.982607 0.284224 O\n0.750000 0.517393 0.784224 O\n0.250000 0.482607 0.215776 O\n0.750000 0.921150 0.077920 O\n0.250000 0.078850 0.922080 O\n0.750000 0.421150 0.422080 O\n0.250000 0.578850 0.577920 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ca",
"Lu",
"O"
],
"chemical_system": "Ca-Lu-O",
"density": 8.083441694781806,
"density_atomic": 0.07505510149925494,
"volume": 373.0592516789542,
"volume_molar": 8.023626162253315,
"formula_full": "Ca4 Lu8 O16",
"formula_reduced": "CaLu2O4",
"formula_anonymous": "AB2C4",
"energy": -231.22280905,
"energy_per_atom": -8.257957466071428,
"energy_above_hull": null,
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"energy_uncorrected": -220.23080905,
"band_gap": 3.9013,
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"updated_at": "2021-11-28T01:37:48.992000Z",
"spacegroup": 62
},
{
"id": "mp-675042",
"created_at": "2022-09-04T14:46:55.622120Z",
"structure_string": "Mg16 Ti8 O8\n1.0\n5.932729 0.000000 0.000000\n2.864101 5.411061 0.000000\n2.785390 1.793922 20.708139\nMg Ti O\n16 8 8\ndirect\n0.626894 0.622805 0.124912 Mg\n0.121749 0.625458 0.126435 Mg\n0.500000 0.500000 0.000000 Mg\n0.622832 0.129399 0.123421 Mg\n0.874823 0.875348 0.374870 Mg\n0.374946 0.875261 0.374741 Mg\n0.749301 0.749912 0.250170 Mg\n0.874577 0.374806 0.375110 Mg\n0.125177 0.124652 0.625130 Mg\n0.000000 0.000000 0.500000 Mg\n0.625054 0.124739 0.625259 Mg\n0.125423 0.625194 0.624890 Mg\n0.373106 0.377195 0.875088 Mg\n0.878251 0.374542 0.873565 Mg\n0.250699 0.250088 0.749830 Mg\n0.377168 0.870601 0.876579 Mg\n0.000000 0.500000 0.000000 Ti\n0.000000 0.000000 0.000000 Ti\n0.750200 0.249549 0.251269 Ti\n0.249965 0.249113 0.250256 Ti\n0.000000 0.500000 0.500000 Ti\n0.500000 0.500000 0.500000 Ti\n0.249800 0.750451 0.748731 Ti\n0.750035 0.750887 0.749744 Ti\n0.155414 0.164570 0.032567 O\n0.090752 0.091255 0.216169 O\n0.404653 0.412448 0.282723 O\n0.344558 0.336432 0.467519 O\n0.655442 0.663568 0.532481 O\n0.909248 0.908745 0.783831 O\n0.595347 0.587552 0.717277 O\n0.844586 0.835430 0.967433 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Mg",
"Ti",
"O"
],
"chemical_system": "Mg-O-Ti",
"density": 2.2476178887514675,
"density_atomic": 0.04813621810595975,
"volume": 664.7801023661657,
"volume_molar": 12.51062297155081,
"formula_full": "Mg16 Ti8 O8",
"formula_reduced": "Mg2TiO",
"formula_anonymous": "ABC2",
"energy": -156.40530536,
"energy_per_atom": -4.8876657925,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -150.90930536,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.2147425,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.996000Z",
"spacegroup": 2
},
{
"id": "mp-764594",
"created_at": "2022-09-04T14:46:56.060465Z",
"structure_string": "Li4 Fe3 O1 F8\n1.0\n1.466933 4.929537 0.000000\n-1.466933 4.929537 0.000000\n0.000000 2.542113 11.383199\nLi Fe O F\n4 3 1 8\ndirect\n0.131980 0.131980 0.439471 Li\n0.226666 0.226666 0.123325 Li\n0.848774 0.848774 0.552038 Li\n0.002054 0.002054 0.007741 Li\n0.577017 0.577017 0.729835 Fe\n0.760740 0.760740 0.876957 Fe\n0.427815 0.427815 0.297124 Fe\n0.128303 0.128303 0.838916 O\n0.629479 0.629479 0.051872 F\n0.087743 0.087743 0.275186 F\n0.185082 0.185082 0.597212 F\n0.785543 0.785543 0.394225 F\n0.867532 0.867532 0.169933 F\n0.911336 0.911336 0.712676 F\n0.370918 0.370918 0.958292 F\n0.483363 0.483363 0.474491 F\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O",
"density": 3.6642625039487715,
"density_atomic": 0.09718724015705327,
"volume": 164.63066524107708,
"volume_molar": 6.196431496838785,
"formula_full": "Li4 Fe3 O1 F8",
"formula_reduced": "Li4Fe3OF8",
"formula_anonymous": "AB3C4D8",
"energy": -95.88905848,
"energy_per_atom": -5.993066155,
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"energy_uncorrected": -84.73805848,
"band_gap": 2.5653,
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"is_magnetic": true,
"total_magnetization": 12.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49Z",
"spacegroup": 8
},
{
"id": "mp-709352",
"created_at": "2022-09-04T14:46:59.890323Z",
"structure_string": "Na8 Sc8 P16 H48 C16 O52\n1.0\n18.060317 0.000000 0.000000\n0.000000 18.060317 0.000000\n0.000000 0.000000 5.455292\nNa Sc P H C O\n8 8 16 48 16 52\ndirect\n0.370351 0.033595 0.010038 Na\n0.629649 0.966405 0.010038 Na\n0.466405 0.870351 0.510038 Na\n0.533595 0.129649 0.510038 Na\n0.129649 0.466405 0.489962 Na\n0.870351 0.533595 0.489962 Na\n0.033595 0.629649 0.989962 Na\n0.966405 0.370351 0.989962 Na\n0.331197 0.153482 0.493044 Sc\n0.668803 0.846518 0.493044 Sc\n0.346518 0.831197 0.993044 Sc\n0.653482 0.168803 0.993044 Sc\n0.168803 0.346518 0.006956 Sc\n0.831197 0.653482 0.006956 Sc\n0.153482 0.668803 0.506956 Sc\n0.846518 0.331197 0.506956 Sc\n0.454682 0.182631 0.002970 P\n0.545318 0.817369 0.002970 P\n0.317369 0.954682 0.502970 P\n0.682631 0.045318 0.502970 P\n0.045318 0.317369 0.497030 P\n0.954682 0.682631 0.497030 P\n0.182631 0.545318 0.997030 P\n0.817369 0.454682 0.997030 P\n0.207881 0.154908 0.989981 P\n0.792119 0.845092 0.989981 P\n0.345092 0.707881 0.489981 P\n0.654908 0.292119 0.489981 P\n0.292119 0.345092 0.510019 P\n0.707881 0.654908 0.510019 P\n0.154908 0.792119 0.010019 P\n0.845092 0.207881 0.010019 P\n0.507956 0.300521 0.906837 H\n0.492044 0.699479 0.906837 H\n0.199479 0.007956 0.406837 H\n0.800521 0.992044 0.406837 H\n0.992044 0.199479 0.593163 H\n0.007956 0.800521 0.593163 H\n0.300521 0.492044 0.093163 H\n0.699479 0.507956 0.093163 H\n0.410892 0.297336 0.834480 H\n0.589108 0.702664 0.834480 H\n0.202664 0.910892 0.334480 H\n0.797336 0.089108 0.334480 H\n0.089108 0.202664 0.665520 H\n0.910892 0.797336 0.665520 H\n0.297336 0.589108 0.165520 H\n0.702664 0.410892 0.165520 H\n0.440131 0.308862 0.144265 H\n0.559869 0.691138 0.144265 H\n0.191138 0.940131 0.644265 H\n0.808862 0.059869 0.644265 H\n0.059869 0.191138 0.355735 H\n0.940131 0.808862 0.355735 H\n0.308862 0.559869 0.855735 H\n0.691138 0.440131 0.855735 H\n0.105536 0.083208 0.826667 H\n0.894464 0.916792 0.826667 H\n0.416792 0.605536 0.326667 H\n0.583208 0.394464 0.326667 H\n0.394464 0.416792 0.673333 H\n0.605536 0.583208 0.673333 H\n0.083208 0.894464 0.173333 H\n0.916792 0.105536 0.173333 H\n0.154012 0.034681 0.061948 H\n0.845988 0.965319 0.061948 H\n0.465319 0.654012 0.561948 H\n0.534681 0.345988 0.561948 H\n0.345988 0.465319 0.438052 H\n0.654012 0.534681 0.438052 H\n0.034681 0.845988 0.938052 H\n0.965319 0.154012 0.938052 H\n0.090615 0.106021 0.140987 H\n0.909385 0.893979 0.140987 H\n0.393979 0.590615 0.640987 H\n0.606021 0.409385 0.640987 H\n0.409385 0.393979 0.359013 H\n0.590615 0.606021 0.359013 H\n0.106021 0.909385 0.859013 H\n0.893979 0.090615 0.859013 H\n0.453278 0.282316 0.969318 C\n0.546722 0.717684 0.969318 C\n0.217684 0.953278 0.469318 C\n0.782316 0.046722 0.469318 C\n0.046722 0.217684 0.530682 C\n0.953278 0.782316 0.530682 C\n0.282316 0.546722 0.030682 C\n0.717684 0.453278 0.030682 C\n0.132232 0.088746 0.006348 C\n0.867768 0.911254 0.006348 C\n0.411254 0.632232 0.506348 C\n0.588746 0.367768 0.506348 C\n0.367768 0.411254 0.493652 C\n0.632232 0.588746 0.493652 C\n0.088746 0.867768 0.993652 C\n0.911254 0.132232 0.993652 C\n0.425359 0.160226 0.258394 O\n0.574641 0.839774 0.258394 O\n0.339774 0.925359 0.758394 O\n0.660226 0.074641 0.758394 O\n0.074641 0.339774 0.241606 O\n0.925359 0.660226 0.241606 O\n0.160226 0.574641 0.741606 O\n0.839774 0.425359 0.741606 O\n0.407711 0.148713 0.794371 O\n0.592289 0.851287 0.794371 O\n0.351287 0.907711 0.294371 O\n0.648713 0.092289 0.294371 O\n0.092289 0.351287 0.705629 O\n0.907711 0.648713 0.705629 O\n0.148713 0.592289 0.205629 O\n0.851287 0.407711 0.205629 O\n0.344894 0.035386 0.479432 O\n0.655106 0.964614 0.479432 O\n0.464614 0.844894 0.979432 O\n0.535386 0.155106 0.979432 O\n0.155106 0.464614 0.020568 O\n0.844894 0.535386 0.020568 O\n0.035386 0.655106 0.520568 O\n0.964614 0.344894 0.520568 O\n0.243390 0.145953 0.734582 O\n0.756610 0.854047 0.734582 O\n0.354047 0.743390 0.234582 O\n0.645953 0.256610 0.234582 O\n0.256610 0.354047 0.765418 O\n0.743390 0.645953 0.765418 O\n0.145953 0.756610 0.265418 O\n0.854047 0.243390 0.265418 O\n0.263905 0.133018 0.189889 O\n0.736095 0.866982 0.189889 O\n0.366982 0.763905 0.689889 O\n0.633018 0.236095 0.689889 O\n0.236095 0.366982 0.310111 O\n0.763905 0.633018 0.310111 O\n0.133018 0.736095 0.810111 O\n0.866982 0.263905 0.810111 O\n0.325678 0.267938 0.471621 O\n0.674322 0.732062 0.471621 O\n0.232062 0.825678 0.971621 O\n0.767938 0.174322 0.971621 O\n0.174322 0.232062 0.028379 O\n0.825678 0.767938 0.028379 O\n0.267938 0.674322 0.528379 O\n0.732062 0.325678 0.528379 O\n0.500000 0.000000 0.020390 O\n0.500000 0.000000 0.520390 O\n0.000000 0.500000 0.479610 O\n0.000000 0.500000 0.979610 O\n",
"nsites": 148,
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"elements": [
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"P",
"H",
"C",
"O"
],
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"density": 1.970632959366476,
"density_atomic": 0.08317503187617953,
"volume": 1779.3801416310087,
"volume_molar": 7.240322755709912,
"formula_full": "Na8 Sc8 P16 H48 C16 O52",
"formula_reduced": "Na2Sc2P4H12C4O13",
"formula_anonymous": "A2B2C4D4E12F13",
"energy": -960.72758,
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"updated_at": "2021-11-28T01:37:49.002000Z",
"spacegroup": 86
},
{
"id": "mp-1211431",
"created_at": "2022-09-04T14:47:03.655504Z",
"structure_string": "La4 Cu20 Sn4\n1.0\n5.092805 0.000000 0.000000\n0.000000 8.391655 0.000000\n0.000000 0.000000 10.681801\nLa Cu Sn\n4 20 4\ndirect\n0.250000 0.756816 0.061728 La\n0.750000 0.243184 0.938272 La\n0.750000 0.743184 0.561728 La\n0.250000 0.256816 0.438272 La\n0.250000 0.816100 0.745887 Cu\n0.750000 0.183900 0.254113 Cu\n0.750000 0.683900 0.245887 Cu\n0.250000 0.316100 0.754113 Cu\n0.498664 0.565469 0.812552 Cu\n0.501336 0.434531 0.187448 Cu\n0.501336 0.934531 0.312552 Cu\n0.998664 0.434531 0.187448 Cu\n0.498664 0.065469 0.687448 Cu\n0.001336 0.565469 0.812552 Cu\n0.001336 0.065469 0.687448 Cu\n0.998664 0.934531 0.312552 Cu\n0.250000 0.914304 0.516557 Cu\n0.750000 0.085696 0.483443 Cu\n0.750000 0.585696 0.016557 Cu\n0.250000 0.414304 0.983443 Cu\n0.250000 0.560047 0.606543 Cu\n0.750000 0.439953 0.393457 Cu\n0.750000 0.939953 0.106543 Cu\n0.250000 0.060047 0.893457 Cu\n0.250000 0.642140 0.361928 Sn\n0.750000 0.357860 0.638072 Sn\n0.750000 0.857860 0.861928 Sn\n0.250000 0.142140 0.138072 Sn\n",
"nsites": 28,
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"elements": [
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],
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"volume": 456.5087974011357,
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"formula_full": "La4 Cu20 Sn4",
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"updated_at": "2021-11-28T01:37:49.002000Z",
"spacegroup": 62
},
{
"id": "mp-631694",
"created_at": "2022-09-04T14:47:02.091227Z",
"structure_string": "In1 Co1 Si2\n1.0\n0.000000 3.166441 3.166441\n3.166441 0.000000 3.166441\n3.166441 3.166441 0.000000\nIn Co Si\n1 1 2\ndirect\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 Co\n0.250000 0.250000 0.250000 Si\n0.750000 0.750000 0.750000 Si\n",
"nsites": 4,
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],
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"density": 6.012925152512156,
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"volume": 63.4956826157086,
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"formula_full": "In1 Co1 Si2",
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