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{
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"results": [
{
"id": "mp-16032",
"created_at": "2022-09-04T14:41:05.867774Z",
"structure_string": "Pr2 Te1 O2\n1.0\n-2.052584 2.052584 6.553036\n2.052584 -2.052584 6.553036\n2.052584 2.052584 -6.553036\nPr Te O\n2 1 2\ndirect\n0.659677 0.659677 0.000000 Pr\n0.340323 0.340323 0.000000 Pr\n0.000000 0.000000 0.000000 Te\n0.750000 0.250000 0.500000 O\n0.250000 0.750000 0.500000 O\n",
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"volume": 110.43441211834697,
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"formula_full": "Pr2 Te1 O2",
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{
"id": "mp-1214297",
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"structure_string": "Ca4 Fe6 Si6 O28\n1.0\n3.017755 10.025884 0.000000\n-3.017755 10.025884 0.000000\n0.000000 0.991229 8.731565\nCa Fe Si O\n4 6 6 28\ndirect\n0.345543 0.345543 0.173884 Ca\n0.654457 0.654457 0.826116 Ca\n0.839904 0.839904 0.746744 Ca\n0.160096 0.160096 0.253256 Ca\n0.260512 0.752115 0.254993 Fe\n0.739488 0.247885 0.745007 Fe\n0.247885 0.739488 0.745007 Fe\n0.752115 0.260512 0.254993 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.752673 0.752673 0.160630 Si\n0.247327 0.247327 0.839370 Si\n0.598130 0.598130 0.463880 Si\n0.401870 0.401870 0.536120 Si\n0.907737 0.907737 0.057052 Si\n0.092263 0.092263 0.942948 Si\n0.975803 0.975803 0.371268 O\n0.024197 0.024197 0.628732 O\n0.674011 0.674011 0.524959 O\n0.325989 0.325989 0.475041 O\n0.825798 0.825798 0.042675 O\n0.174202 0.174202 0.957325 O\n0.693034 0.693034 0.055420 O\n0.306966 0.306966 0.944580 O\n0.522575 0.983437 0.266158 O\n0.477425 0.016563 0.733842 O\n0.016563 0.477425 0.733842 O\n0.983437 0.522575 0.266158 O\n0.806107 0.806107 0.502594 O\n0.193893 0.193893 0.497406 O\n0.941210 0.941210 0.876444 O\n0.058790 0.058790 0.123556 O\n0.702391 0.150680 0.144322 O\n0.297609 0.849320 0.855678 O\n0.849320 0.297609 0.855678 O\n0.150680 0.702391 0.144322 O\n0.535308 0.535308 0.137897 O\n0.464692 0.464692 0.862103 O\n0.362900 0.809902 0.364236 O\n0.637100 0.190098 0.635764 O\n0.190098 0.637100 0.635764 O\n0.809902 0.362900 0.364236 O\n0.454885 0.454885 0.378361 O\n0.545115 0.545115 0.621639 O\n",
"nsites": 44,
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"elements": [
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"Fe",
"Si",
"O"
],
"chemical_system": "Ca-Fe-O-Si",
"density": 3.494439872444411,
"density_atomic": 0.08327678220919503,
"volume": 528.3585512402486,
"volume_molar": 7.231476289360113,
"formula_full": "Ca4 Fe6 Si6 O28",
"formula_reduced": "Ca2Fe3Si3O14",
"formula_anonymous": "A2B3C3D14",
"energy": -339.50893042,
"energy_per_atom": -7.716112055,
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"band_gap": 0.0245000000000001,
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"updated_at": "2021-11-28T01:35:13.287000Z",
"spacegroup": 12
},
{
"id": "mp-1173562",
"created_at": "2022-09-04T14:41:05.905374Z",
"structure_string": "Na2 V6 Fe4 Cu2 O24\n1.0\n6.745436 0.000000 0.000000\n-1.745768 8.153641 0.000000\n-2.374713 -3.498794 9.001338\nNa V Fe Cu O\n2 6 4 2 24\ndirect\n0.508271 0.001345 0.502938 Na\n0.012517 0.975411 0.448279 Na\n0.610643 0.588598 0.331862 V\n0.388643 0.410167 0.667771 V\n0.724347 0.163673 0.259813 V\n0.274127 0.837261 0.738879 V\n0.908500 0.227635 0.873193 V\n0.091660 0.771455 0.125917 V\n0.879642 0.450032 0.607992 Fe\n0.120791 0.549066 0.393073 Fe\n0.547160 0.704448 0.015798 Fe\n0.453384 0.295281 0.983158 Fe\n0.222256 0.213007 0.203487 Cu\n0.775661 0.785867 0.793872 Cu\n0.670275 0.803501 0.418693 O\n0.333217 0.195968 0.579608 O\n0.578329 0.552826 0.141980 O\n0.421793 0.447323 0.857985 O\n0.629937 0.517885 0.650886 O\n0.369438 0.482594 0.349543 O\n0.684051 0.944267 0.179816 O\n0.318900 0.055677 0.822338 O\n0.930174 0.342253 0.753522 O\n0.067881 0.661052 0.248255 O\n0.496128 0.779367 0.833513 O\n0.501567 0.220156 0.165692 O\n0.809849 0.006240 0.764383 O\n0.186151 0.993436 0.239023 O\n0.979465 0.273773 0.258676 O\n0.020997 0.726071 0.741628 O\n0.741698 0.203358 0.444898 O\n0.256988 0.797684 0.552678 O\n0.731270 0.283053 0.964631 O\n0.269528 0.717456 0.035466 O\n0.839680 0.727741 0.993480 O\n0.160985 0.272084 0.006874 O\n0.830520 0.524696 0.420487 O\n0.169579 0.474892 0.579014 O\n",
"nsites": 38,
"nelements": 5,
"elements": [
"Na",
"V",
"Fe",
"Cu",
"O"
],
"chemical_system": "Cu-Fe-Na-O-V",
"density": 3.64287850145323,
"density_atomic": 0.07675645611975968,
"volume": 495.07236160969046,
"volume_molar": 7.845777494734674,
"formula_full": "Na2 V6 Fe4 Cu2 O24",
"formula_reduced": "NaV3Fe2CuO12",
"formula_anonymous": "ABC2D3E12",
"energy": -295.2466251,
"energy_per_atom": -7.769648028947369,
"energy_above_hull": null,
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"energy_uncorrected": -259.5346251,
"band_gap": 0.6821999999999999,
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"updated_at": "2021-11-28T01:35:15.034000Z",
"spacegroup": 1
},
{
"id": "mp-30820",
"created_at": "2022-09-04T14:41:05.907199Z",
"structure_string": "Li2 Al1 Rh1\n1.0\n0.000000 3.004470 3.004470\n3.004470 0.000000 3.004470\n3.004470 3.004470 0.000000\nLi Al Rh\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Al\n0.750000 0.750000 0.750000 Rh\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Al",
"Rh"
],
"chemical_system": "Al-Li-Rh",
"density": 4.4012988132347735,
"density_atomic": 0.07374394722920657,
"volume": 54.24173983482925,
"volume_molar": 8.166284808816021,
"formula_full": "Li2 Al1 Rh1",
"formula_reduced": "Li2AlRh",
"formula_anonymous": "ABC2",
"energy": -16.89079915,
"energy_per_atom": -4.2226997875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -16.89079915,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.6e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:13.361000Z",
"spacegroup": 216
},
{
"id": "mp-567351",
"created_at": "2022-09-04T14:41:05.939359Z",
"structure_string": "Tb16 Mg4 Ir4\n1.0\n0.000000 6.895964 6.895964\n6.895964 0.000000 6.895964\n6.895964 6.895964 0.000000\nTb Mg Ir\n16 4 4\ndirect\n0.188260 0.811740 0.811740 Tb\n0.811740 0.188260 0.188260 Tb\n0.063043 0.436957 0.063043 Tb\n0.039165 0.653612 0.653612 Tb\n0.653612 0.653612 0.653612 Tb\n0.063043 0.063043 0.436957 Tb\n0.188260 0.811740 0.188260 Tb\n0.811740 0.811740 0.188260 Tb\n0.811740 0.188260 0.811740 Tb\n0.436957 0.063043 0.436957 Tb\n0.436957 0.436957 0.063043 Tb\n0.436957 0.063043 0.063043 Tb\n0.063043 0.436957 0.436957 Tb\n0.188260 0.188260 0.811740 Tb\n0.653612 0.653612 0.039165 Tb\n0.653612 0.039165 0.653612 Tb\n0.420579 0.420579 0.738264 Mg\n0.420579 0.738264 0.420579 Mg\n0.420579 0.420579 0.420579 Mg\n0.738264 0.420579 0.420579 Mg\n0.858721 0.858721 0.423838 Ir\n0.858721 0.423838 0.858721 Ir\n0.858721 0.858721 0.858721 Ir\n0.423838 0.858721 0.858721 Ir\n",
"nsites": 24,
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"elements": [
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"Mg",
"Ir"
],
"chemical_system": "Ir-Mg-Tb",
"density": 8.630731201459504,
"density_atomic": 0.03659285453195112,
"volume": 655.8657504853674,
"volume_molar": 16.457149454524668,
"formula_full": "Tb16 Mg4 Ir4",
"formula_reduced": "Tb4MgIr",
"formula_anonymous": "ABC4",
"energy": -126.09542634,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:09.849000Z",
"spacegroup": 216
},
{
"id": "mp-1219570",
"created_at": "2022-09-04T14:41:06.040783Z",
"structure_string": "Rb2 Sb2 W2 O12\n1.0\n-3.651753 3.708256 5.242286\n3.651753 -3.708256 5.242286\n3.651753 3.708256 -5.242286\nRb Sb W O\n2 2 2 12\ndirect\n0.677189 0.392118 0.785070 Rb\n0.392952 0.607882 0.285070 Rb\n0.001133 0.500000 0.501133 Sb\n0.001133 0.000000 0.001133 Sb\n0.501701 0.999428 0.002274 W\n0.002846 0.000572 0.502274 W\n0.072538 0.324389 0.248149 O\n0.691573 0.940953 0.250619 O\n0.064550 0.932354 0.252623 O\n0.681064 0.311846 0.246718 O\n0.681064 0.934346 0.869219 O\n0.064550 0.311927 0.632195 O\n0.923760 0.675611 0.748149 O\n0.309666 0.059047 0.750619 O\n0.934872 0.065654 0.746718 O\n0.320268 0.688073 0.752623 O\n0.320268 0.067646 0.132195 O\n0.934872 0.688154 0.369219 O\n",
"nsites": 18,
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"elements": [
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"W",
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],
"chemical_system": "O-Rb-Sb-W",
"density": 5.696570776680426,
"density_atomic": 0.06338999247018069,
"volume": 283.95649373940824,
"volume_molar": 9.50014430563764,
"formula_full": "Rb2 Sb2 W2 O12",
"formula_reduced": "RbSbWO6",
"formula_anonymous": "ABCD6",
"energy": -134.4470584,
"energy_per_atom": -7.469281022222223,
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"updated_at": "2021-11-28T01:35:10.184000Z",
"spacegroup": 46
},
{
"id": "mp-1044919",
"created_at": "2022-09-04T14:41:05.841669Z",
"structure_string": "Ca6 Ti12 O24\n1.0\n3.090994 -5.353759 0.000000\n3.090994 5.353759 0.000000\n0.000000 0.000000 15.825934\nCa Ti O\n6 12 24\ndirect\n0.333333 0.666667 0.959044 Ca\n0.000000 0.000000 0.627155 Ca\n0.666667 0.333333 0.662348 Ca\n0.666667 0.333333 0.294348 Ca\n0.000000 0.000000 0.999316 Ca\n0.000000 0.000000 0.375959 Ca\n0.344927 0.172464 0.834953 Ti\n0.827536 0.172464 0.834953 Ti\n0.011054 0.505527 0.498136 Ti\n0.827536 0.655073 0.834953 Ti\n0.494473 0.505527 0.498136 Ti\n0.333333 0.666667 0.330661 Ti\n0.333333 0.666667 0.713604 Ti\n0.663327 0.831663 0.170566 Ti\n0.494473 0.988946 0.498136 Ti\n0.168337 0.831663 0.170566 Ti\n0.168337 0.336673 0.170566 Ti\n0.666667 0.333333 0.049478 Ti\n0.699392 0.849696 0.899880 O\n0.000000 0.000000 0.767442 O\n0.150304 0.849696 0.899880 O\n0.150304 0.300608 0.899880 O\n0.359899 0.179950 0.560935 O\n0.498753 0.997506 0.755518 O\n0.666667 0.333333 0.431706 O\n0.498753 0.501247 0.755518 O\n0.666667 0.333333 0.925599 O\n0.820050 0.179950 0.560935 O\n0.820050 0.640101 0.560935 O\n0.002494 0.501247 0.755518 O\n0.045330 0.522665 0.246170 O\n0.192727 0.385454 0.417920 O\n0.192727 0.807273 0.417920 O\n0.333333 0.666667 0.102819 O\n0.333333 0.666667 0.586727 O\n0.477335 0.522665 0.246170 O\n0.477335 0.954670 0.246170 O\n0.614546 0.807273 0.417920 O\n0.830642 0.661283 0.095132 O\n0.830642 0.169358 0.095132 O\n0.000000 0.000000 0.235551 O\n0.338717 0.169358 0.095132 O\n",
"nsites": 42,
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"density": 3.800671837620706,
"density_atomic": 0.08018496887857539,
"volume": 523.7889418352319,
"volume_molar": 7.510311276817188,
"formula_full": "Ca6 Ti12 O24",
"formula_reduced": "CaTi2O4",
"formula_anonymous": "AB2C4",
"energy": -361.83106544,
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"updated_at": "2021-11-28T01:34:57.842000Z",
"spacegroup": 156
},
{
"id": "mp-1283096",
"created_at": "2022-09-04T14:41:05.842422Z",
"structure_string": "Ca2 V8 Co6 O24\n1.0\n-3.738538 -3.733568 3.754230\n-3.703382 3.705253 -3.746296\n-0.020746 -7.431932 -7.496024\nCa V Co O\n2 8 6 24\ndirect\n0.003175 0.001128 0.999013 Ca\n0.496806 0.498717 0.500973 Ca\n0.750137 0.749987 0.250005 V\n0.249765 0.249831 0.749924 V\n0.499982 0.001902 0.999026 V\n0.000135 0.498278 0.500949 V\n0.001233 0.500509 0.000279 V\n0.499032 0.999449 0.499854 V\n0.250202 0.250206 0.250049 V\n0.749876 0.749676 0.749992 V\n0.249881 0.750030 0.749948 Co\n0.499903 0.496648 0.998072 Co\n0.000051 0.003347 0.501900 Co\n0.250021 0.750063 0.250013 Co\n0.749987 0.250126 0.749982 Co\n0.749933 0.249945 0.250034 Co\n0.031234 0.335379 0.146119 O\n0.535734 0.843675 0.646198 O\n0.468659 0.164592 0.353868 O\n0.964221 0.656208 0.853894 O\n0.671501 0.961692 0.153599 O\n0.172774 0.473524 0.648313 O\n0.828482 0.538307 0.346357 O\n0.327059 0.026412 0.851702 O\n0.396004 0.209809 0.092187 O\n0.888204 0.711162 0.599010 O\n0.103891 0.290048 0.407805 O\n0.612011 0.789133 0.901034 O\n0.711289 0.895476 0.409374 O\n0.208854 0.394239 0.905311 O\n0.788943 0.604705 0.090564 O\n0.291019 0.105636 0.594738 O\n0.065754 0.948837 0.239099 O\n0.556836 0.435516 0.740483 O\n0.434256 0.551189 0.260790 O\n0.942969 0.064437 0.759582 O\n0.254083 0.758428 0.058794 O\n0.748355 0.269317 0.556049 O\n0.246293 0.741430 0.441138 O\n0.751456 0.231006 0.943978 O\n",
"nsites": 40,
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"elements": [
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"density": 4.903873623022105,
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"volume": 414.899211976904,
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"formula_full": "Ca2 V8 Co6 O24",
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"energy": -320.96255096,
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{
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{
"id": "mp-771336",
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"structure_string": "Na6 Mg2 P2 C2 O14\n1.0\n6.584755 0.000000 0.000000\n0.000000 5.303371 0.000000\n0.000000 0.045539 9.020072\nNa Mg P C O\n6 2 2 2 14\ndirect\n0.511634 0.999478 0.004648 Na\n0.810274 0.546940 0.167078 Na\n0.514382 0.498760 0.488991 Na\n0.014382 0.501240 0.511009 Na\n0.310274 0.453060 0.832922 Na\n0.011634 0.000522 0.995352 Na\n0.255736 0.983570 0.294080 Mg\n0.755736 0.016430 0.705920 Mg\n0.759529 0.022176 0.346871 P\n0.259529 0.977824 0.653129 P\n0.259368 0.509770 0.152869 C\n0.759368 0.490230 0.847131 C\n0.258551 0.679591 0.047849 O\n0.250319 0.269438 0.118275 O\n0.945409 0.926370 0.254008 O\n0.565337 0.956967 0.256039 O\n0.264889 0.578435 0.290230 O\n0.776926 0.309187 0.370183 O\n0.753048 0.880275 0.498827 O\n0.253048 0.119725 0.501173 O\n0.276926 0.690813 0.629817 O\n0.764889 0.421565 0.709770 O\n0.065337 0.043033 0.743961 O\n0.445409 0.073630 0.745992 O\n0.750319 0.730562 0.881725 O\n0.758551 0.320409 0.952151 O\n",
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{
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{
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]
}