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{
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"results": [
{
"id": "mp-1102578",
"created_at": "2022-09-04T14:39:27.085413Z",
"structure_string": "Nd3 Ag4 Sn4\n1.0\n-2.351997 3.705859 7.818869\n2.351997 -3.705859 7.818869\n2.351997 3.705859 -7.818869\nNd Ag Sn\n3 4 4\ndirect\n0.500000 0.000000 0.500000 Nd\n0.870380 0.870380 0.000000 Nd\n0.129620 0.129620 0.000000 Nd\n0.474619 0.669979 0.804641 Ag\n0.865338 0.669979 0.195359 Ag\n0.134662 0.330021 0.804641 Ag\n0.525381 0.330021 0.195359 Ag\n0.284986 0.784986 0.500000 Sn\n0.715014 0.215014 0.500000 Sn\n0.805837 0.500000 0.305837 Sn\n0.194163 0.500000 0.694163 Sn\n",
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],
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"volume": 272.6023422035425,
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"formula_full": "Nd3 Ag4 Sn4",
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"updated_at": "2021-11-28T01:34:36.591000Z",
"spacegroup": 71
},
{
"id": "mp-1102842",
"created_at": "2022-09-04T14:39:27.086737Z",
"structure_string": "Li4 Nd3 Ge4\n1.0\n4.441802 0.000000 0.000000\n0.000000 6.854371 0.000000\n-2.220902 -3.427185 7.382769\nLi Nd Ge\n4 3 4\ndirect\n0.671536 0.979774 0.343072 Li\n0.328464 0.020226 0.656928 Li\n0.328464 0.636702 0.656928 Li\n0.671536 0.363298 0.343072 Li\n0.000000 0.000000 0.000000 Nd\n0.130813 0.630813 0.261626 Nd\n0.869187 0.369187 0.738374 Nd\n0.500000 0.685286 0.000000 Ge\n0.500000 0.314714 0.000000 Ge\n0.786979 0.786979 0.573958 Ge\n0.213021 0.213021 0.426042 Ge\n",
"nsites": 11,
"nelements": 3,
"elements": [
"Li",
"Nd",
"Ge"
],
"chemical_system": "Ge-Li-Nd",
"density": 5.548452408689384,
"density_atomic": 0.04893804348381478,
"volume": 224.77400437224298,
"volume_molar": 12.305642668350025,
"formula_full": "Li4 Nd3 Ge4",
"formula_reduced": "Li4Nd3Ge4",
"formula_anonymous": "A3B4C4",
"energy": -47.7801587,
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"energy_uncorrected": -47.7801587,
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"updated_at": "2021-11-28T01:34:24.438000Z",
"spacegroup": 71
},
{
"id": "mp-1213706",
"created_at": "2022-09-04T14:39:27.096589Z",
"structure_string": "Cs4 Pb4 O6\n1.0\n-4.645615 4.645615 4.645615\n4.645615 -4.645615 4.645615\n4.645615 4.645615 -4.645615\nCs Pb O\n4 4 6\ndirect\n0.489052 0.489052 0.489052 Cs\n0.010948 0.500000 0.000000 Cs\n0.000000 0.010948 0.500000 Cs\n0.500000 0.000000 0.010948 Cs\n0.026606 0.026606 0.026606 Pb\n0.473394 0.500000 0.000000 Pb\n0.000000 0.473394 0.500000 Pb\n0.500000 0.000000 0.473394 Pb\n0.237272 0.987272 0.250000 O\n0.262728 0.512728 0.750000 O\n0.987272 0.250000 0.237272 O\n0.512728 0.750000 0.262728 O\n0.250000 0.237272 0.987272 O\n0.750000 0.262728 0.512728 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Cs",
"Pb",
"O"
],
"chemical_system": "Cs-O-Pb",
"density": 6.030392221566633,
"density_atomic": 0.03490907959476042,
"volume": 401.04179664769197,
"volume_molar": 17.250929643254977,
"formula_full": "Cs4 Pb4 O6",
"formula_reduced": "Cs2Pb2O3",
"formula_anonymous": "A2B2C3",
"energy": -69.49588048,
"energy_per_atom": -4.963991462857143,
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"energy_uncorrected": -65.37388048,
"band_gap": 2.0761000000000003,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.632000Z",
"spacegroup": 199
},
{
"id": "mp-1111132",
"created_at": "2022-09-04T14:39:27.102577Z",
"structure_string": "Na2 Dy1 Cu1 Cl6\n1.0\n0.000000 5.127368 5.127368\n5.127368 0.000000 5.127368\n5.127368 5.127368 0.000000\nNa Dy Cu Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 0.500000 Cu\n0.744791 0.255209 0.255209 Cl\n0.255209 0.255209 0.744791 Cl\n0.255209 0.744791 0.744791 Cl\n0.255209 0.744791 0.255209 Cl\n0.744791 0.255209 0.744791 Cl\n0.744791 0.744791 0.255209 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Na",
"Dy",
"Cu",
"Cl"
],
"chemical_system": "Cl-Cu-Dy-Na",
"density": 2.9857102890964202,
"density_atomic": 0.03709253699212952,
"volume": 269.59601070484473,
"volume_molar": 16.23545124799042,
"formula_full": "Na2 Dy1 Cu1 Cl6",
"formula_reduced": "Na2DyCuCl6",
"formula_anonymous": "ABC2D6",
"energy": -41.66903926,
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"energy_uncorrected": -37.98503926,
"band_gap": 1.6541,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.198000Z",
"spacegroup": 225
},
{
"id": "mp-1076191",
"created_at": "2022-09-04T14:39:27.107251Z",
"structure_string": "La24 Sm8 V24 Cr8 O80\n1.0\n0.025290 0.012005 11.041952\n11.453580 0.045051 0.026005\n-5.676734 16.048370 -5.515302\nLa Sm V Cr O\n24 8 24 8 80\ndirect\n0.312437 0.063500 0.623804 La\n0.306139 0.563626 0.623653 La\n0.808383 0.064991 0.619253 La\n0.813980 0.560570 0.619908 La\n0.204785 0.437616 0.391261 La\n0.185812 0.436282 0.877582 La\n0.202449 0.936930 0.390179 La\n0.693723 0.437038 0.381958 La\n0.695097 0.936347 0.383377 La\n0.681454 0.943032 0.875295 La\n0.063836 0.298944 0.109108 La\n0.063766 0.310900 0.622818 La\n0.064478 0.814773 0.624397 La\n0.557445 0.304702 0.115751 La\n0.560208 0.317575 0.626658 La\n0.555782 0.811086 0.119227 La\n0.559300 0.811503 0.622194 La\n0.448266 0.194237 0.387973 La\n0.435064 0.186584 0.878962 La\n0.449446 0.696103 0.388756 La\n0.428014 0.680992 0.876456 La\n0.943595 0.195511 0.386537 La\n0.938737 0.189682 0.877658 La\n0.943800 0.696229 0.386604 La\n0.298335 0.060676 0.106299 Sm\n0.300815 0.559170 0.107077 Sm\n0.800830 0.058981 0.104321 Sm\n0.807737 0.561363 0.108525 Sm\n0.190055 0.938729 0.881618 Sm\n0.694392 0.435289 0.883269 Sm\n0.058350 0.797488 0.110363 Sm\n0.944547 0.692135 0.882802 Sm\n0.001683 0.999100 0.497824 V\n0.001161 0.499115 0.497429 V\n0.504866 0.500768 0.502646 V\n0.256815 0.251028 0.001053 V\n0.251849 0.248954 0.498057 V\n0.251143 0.748591 0.497257 V\n0.752448 0.248640 0.498770 V\n0.753199 0.747835 0.499602 V\n0.110712 0.094112 0.247725 V\n0.118323 0.130094 0.750241 V\n0.111049 0.597526 0.246172 V\n0.116420 0.635854 0.752486 V\n0.594686 0.116315 0.247972 V\n0.617977 0.130298 0.750314 V\n0.595603 0.616498 0.245604 V\n0.615736 0.627010 0.755060 V\n0.369014 0.389231 0.250972 V\n0.368442 0.369074 0.753068 V\n0.366210 0.884915 0.248682 V\n0.365545 0.867585 0.753204 V\n0.865643 0.400073 0.246953 V\n0.867798 0.376823 0.753044 V\n0.866152 0.901478 0.245521 V\n0.878265 0.880868 0.753459 V\n0.004957 0.994801 0.999486 Cr\n0.005881 0.503665 0.001745 Cr\n0.503452 0.994812 0.001345 Cr\n0.502575 0.001178 0.500460 Cr\n0.509180 0.501653 0.002452 Cr\n0.254082 0.751970 0.002205 Cr\n0.757198 0.250987 0.002570 Cr\n0.754008 0.750306 0.998294 Cr\n0.110839 0.107228 0.470057 O\n0.114376 0.107075 0.974645 O\n0.110692 0.606888 0.469865 O\n0.114618 0.620706 0.976889 O\n0.613869 0.103398 0.470992 O\n0.612673 0.107984 0.979018 O\n0.614836 0.604188 0.472778 O\n0.617162 0.608014 0.969705 O\n0.142603 0.394515 0.026461 O\n0.137320 0.390544 0.522783 O\n0.141051 0.883784 0.026952 O\n0.137216 0.890070 0.521440 O\n0.644211 0.391106 0.028753 O\n0.636536 0.387929 0.526114 O\n0.642596 0.885434 0.029402 O\n0.633913 0.886999 0.525371 O\n0.367248 0.108485 0.472395 O\n0.361412 0.097800 0.976240 O\n0.370581 0.611203 0.476202 O\n0.366271 0.612475 0.981051 O\n0.864409 0.105410 0.471983 O\n0.866193 0.103645 0.978858 O\n0.863506 0.603987 0.470252 O\n0.866363 0.609885 0.974557 O\n0.397599 0.400954 0.033578 O\n0.388823 0.396221 0.527250 O\n0.388624 0.890819 0.031209 O\n0.388286 0.895704 0.525335 O\n0.895231 0.400817 0.028669 O\n0.890402 0.390972 0.523024 O\n0.896165 0.892807 0.032050 O\n0.890783 0.891105 0.524122 O\n0.090101 0.100601 0.128646 O\n0.069698 0.106225 0.623491 O\n0.086957 0.605444 0.128244 O\n0.064575 0.608061 0.624224 O\n0.584149 0.101570 0.127006 O\n0.566643 0.108177 0.622608 O\n0.593480 0.610545 0.127102 O\n0.575438 0.608621 0.629548 O\n0.433567 0.392906 0.373029 O\n0.453704 0.394865 0.880388 O\n0.435210 0.894741 0.373187 O\n0.449210 0.888327 0.879728 O\n0.939977 0.390457 0.365185 O\n0.949475 0.397559 0.879678 O\n0.937458 0.890985 0.365228 O\n0.964241 0.891771 0.877675 O\n0.319209 0.269948 0.130138 O\n0.316821 0.269731 0.626472 O\n0.315549 0.768261 0.125671 O\n0.312922 0.770967 0.626314 O\n0.833552 0.270769 0.131095 O\n0.821354 0.274408 0.627610 O\n0.864547 0.768937 0.143066 O\n0.819381 0.769782 0.629521 O\n0.193739 0.217394 0.363156 O\n0.202322 0.232804 0.874722 O\n0.196928 0.718019 0.363356 O\n0.204190 0.735131 0.880208 O\n0.695735 0.222836 0.366649 O\n0.703687 0.231337 0.877626 O\n0.692855 0.720781 0.366795 O\n0.731106 0.737541 0.861675 O\n0.402483 0.064453 0.241266 O\n0.449899 0.039581 0.754199 O\n0.403839 0.569236 0.242344 O\n0.444113 0.538552 0.747738 O\n0.916543 0.078129 0.241632 O\n0.943234 0.051084 0.749541 O\n0.919615 0.573526 0.242948 O\n0.941586 0.556820 0.756884 O\n0.167781 0.422200 0.249007 O\n0.196443 0.461604 0.752126 O\n0.166785 0.916619 0.244597 O\n0.195454 0.957503 0.757743 O\n0.681053 0.447008 0.247706 O\n0.694103 0.457196 0.759005 O\n0.683122 0.949591 0.250990 O\n0.698629 0.955504 0.749923 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"La",
"Sm",
"V",
"Cr",
"O"
],
"chemical_system": "Cr-La-O-Sm-V",
"density": 6.088696158650401,
"density_atomic": 0.07082434842341015,
"volume": 2033.1990792082247,
"volume_molar": 8.502924338954386,
"formula_full": "La24 Sm8 V24 Cr8 O80",
"formula_reduced": "La3SmV3CrO10",
"formula_anonymous": "ABC3D3E10",
"energy": -1262.04099626,
"energy_per_atom": -8.764173585138888,
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"updated_at": "2021-11-28T01:34:44.094000Z",
"spacegroup": 1
},
{
"id": "mp-1228102",
"created_at": "2022-09-04T14:39:27.110435Z",
"structure_string": "Ba4 Ge2 Te5 Se3\n1.0\n7.422591 0.000000 0.000000\n-0.013087 7.635690 0.000000\n-0.004309 -3.000884 9.065315\nBa Ge Te Se\n4 2 5 3\ndirect\n0.743004 0.236899 0.054280 Ba\n0.256830 0.764840 0.936199 Ba\n0.743336 0.222962 0.558657 Ba\n0.254965 0.778051 0.449996 Ba\n0.750720 0.788026 0.700632 Ge\n0.257109 0.217696 0.300386 Ge\n0.749657 0.602765 0.888801 Te\n0.252218 0.400598 0.111309 Te\n0.748716 0.614595 0.418559 Te\n0.252025 0.385203 0.583931 Te\n0.986292 0.989538 0.240234 Te\n0.498150 0.994730 0.756128 Se\n0.002121 0.995487 0.756392 Se\n0.504855 0.008611 0.244496 Se\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Ba",
"Ge",
"Te",
"Se"
],
"chemical_system": "Ba-Ge-Se-Te",
"density": 5.072415772641178,
"density_atomic": 0.02724841952897665,
"volume": 513.7912672370612,
"volume_molar": 22.100880946859707,
"formula_full": "Ba4 Ge2 Te5 Se3",
"formula_reduced": "Ba4Ge2Te5Se3",
"formula_anonymous": "A2B3C4D5",
"energy": -62.94786293999999,
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"band_gap": 0.7326000000000001,
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"updated_at": "2021-11-28T01:34:36.117000Z",
"spacegroup": 1
},
{
"id": "mp-1247714",
"created_at": "2022-09-04T14:39:27.112376Z",
"structure_string": "Sr4 Ca28 Ti12 Mn20 O96\n1.0\n10.905976 0.000519 -0.002039\n0.000727 15.305632 -0.001505\n-0.002013 -0.001059 10.765868\nSr Ca Ti Mn O\n4 28 12 20 96\ndirect\n0.012931 0.124758 0.498116 Sr\n0.486450 0.375064 0.002129 Sr\n0.235992 0.375741 0.248387 Sr\n0.269256 0.124465 0.253296 Sr\n0.017939 0.124786 0.995152 Ca\n0.022706 0.625163 0.497224 Ca\n0.018654 0.625250 0.995101 Ca\n0.524149 0.124811 0.495799 Ca\n0.524977 0.124932 0.994913 Ca\n0.524073 0.625187 0.495646 Ca\n0.524079 0.625133 0.995267 Ca\n0.480486 0.376610 0.506906 Ca\n0.480869 0.875241 0.004346 Ca\n0.479810 0.873309 0.505939 Ca\n0.976094 0.376271 0.002304 Ca\n0.975497 0.376089 0.505356 Ca\n0.975615 0.873699 0.002493 Ca\n0.976123 0.873874 0.505018 Ca\n0.228876 0.377267 0.743343 Ca\n0.230758 0.874317 0.247410 Ca\n0.229087 0.872722 0.744342 Ca\n0.727452 0.374745 0.247078 Ca\n0.726678 0.375157 0.744419 Ca\n0.726315 0.875164 0.246076 Ca\n0.726367 0.874839 0.744772 Ca\n0.275384 0.124621 0.754693 Ca\n0.274607 0.625338 0.255405 Ca\n0.273398 0.625381 0.751707 Ca\n0.766690 0.124880 0.254142 Ca\n0.768426 0.125058 0.755300 Ca\n0.767909 0.625203 0.254427 Ca\n0.773044 0.624954 0.755659 Ca\n0.997233 0.998124 0.249508 Ti\n0.998686 0.998344 0.751831 Ti\n0.997082 0.500522 0.250650 Ti\n0.251403 0.998803 0.998383 Ti\n0.252304 0.997748 0.502819 Ti\n0.249162 0.501526 0.998017 Ti\n0.249888 0.249684 0.997191 Ti\n0.251710 0.251493 0.504247 Ti\n0.250666 0.750012 0.999295 Ti\n0.995841 0.251230 0.249901 Ti\n0.998317 0.251546 0.751486 Ti\n0.998744 0.750101 0.250363 Ti\n0.000455 0.501775 0.749453 Mn\n0.502734 0.999390 0.252028 Mn\n0.502240 0.999772 0.752002 Mn\n0.502196 0.501560 0.252398 Mn\n0.501443 0.501754 0.748272 Mn\n0.251618 0.502374 0.500709 Mn\n0.748343 0.999228 0.001555 Mn\n0.746741 0.998488 0.501427 Mn\n0.749909 0.500362 0.000577 Mn\n0.749905 0.501094 0.502566 Mn\n0.252196 0.748536 0.498956 Mn\n0.749745 0.249545 0.001964 Mn\n0.746613 0.251123 0.501643 Mn\n0.748479 0.750899 0.000141 Mn\n0.750021 0.749275 0.502355 Mn\n0.000822 0.748455 0.749613 Mn\n0.503881 0.248444 0.252435 Mn\n0.501784 0.249126 0.750196 Mn\n0.500805 0.750692 0.251792 Mn\n0.501857 0.749231 0.750050 Mn\n0.104649 0.267386 0.103767 O\n0.106077 0.269847 0.607513 O\n0.106425 0.770158 0.105543 O\n0.104311 0.770017 0.602636 O\n0.609084 0.266257 0.107483 O\n0.602906 0.269798 0.601454 O\n0.602850 0.770342 0.102504 O\n0.604031 0.770291 0.603189 O\n0.398338 0.233910 0.393885 O\n0.397162 0.229496 0.890137 O\n0.397330 0.728423 0.397403 O\n0.396497 0.730344 0.892283 O\n0.885540 0.235257 0.391854 O\n0.891838 0.232581 0.897957 O\n0.891744 0.730618 0.397210 O\n0.896228 0.729560 0.897328 O\n0.139903 0.236290 0.360077 O\n0.143611 0.231537 0.852930 O\n0.146631 0.729989 0.356173 O\n0.142932 0.729635 0.852669 O\n0.646790 0.229543 0.353940 O\n0.646429 0.230151 0.853214 O\n0.646251 0.729557 0.353026 O\n0.646792 0.729212 0.852508 O\n0.362693 0.263246 0.141295 O\n0.357968 0.267888 0.648580 O\n0.357363 0.769255 0.146885 O\n0.354769 0.769967 0.646793 O\n0.852766 0.269690 0.141668 O\n0.853180 0.268516 0.642163 O\n0.852830 0.769667 0.143215 O\n0.853761 0.770962 0.647303 O\n0.361004 0.487682 0.142671 O\n0.354649 0.481265 0.647173 O\n0.359211 0.980014 0.145537 O\n0.357956 0.980633 0.648311 O\n0.853391 0.480755 0.142921 O\n0.853848 0.479068 0.647317 O\n0.852010 0.979914 0.142000 O\n0.853143 0.981427 0.642103 O\n0.141161 0.012785 0.358716 O\n0.143690 0.017551 0.853572 O\n0.145323 0.520934 0.357878 O\n0.142765 0.521165 0.851979 O\n0.646712 0.020057 0.352768 O\n0.647113 0.020495 0.852435 O\n0.646534 0.520855 0.354216 O\n0.646016 0.520126 0.853327 O\n0.399050 0.016640 0.394612 O\n0.398436 0.019309 0.892910 O\n0.396678 0.520958 0.397068 O\n0.395160 0.520807 0.889553 O\n0.886006 0.014046 0.391669 O\n0.891701 0.017280 0.898075 O\n0.891285 0.520041 0.397344 O\n0.896212 0.520535 0.897283 O\n0.104774 0.482198 0.104445 O\n0.103720 0.480342 0.603202 O\n0.106210 0.980383 0.104799 O\n0.106826 0.979602 0.606956 O\n0.608592 0.484496 0.107920 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{
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{
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{
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]
}