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{
"id": "mp-1101159",
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"structure_string": "Zr4 N4 O2\n1.0\n2.809557 4.768967 0.000000\n-2.809557 4.768967 0.000000\n0.000000 3.262420 4.948297\nZr N O\n4 4 2\ndirect\n0.865652 0.330097 0.425920 Zr\n0.330097 0.865652 0.925920 Zr\n0.627293 0.149360 0.073992 Zr\n0.149360 0.627293 0.573992 Zr\n0.052303 0.959294 0.735366 N\n0.959294 0.052303 0.235366 N\n0.255627 0.454515 0.253283 N\n0.454515 0.255627 0.753283 N\n0.557413 0.748446 0.261440 O\n0.748446 0.557413 0.761440 O\n",
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{
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"structure_string": "Li14 V9 P16 O56\n1.0\n9.764945 0.000000 0.000000\n-3.342943 10.343253 0.000000\n-1.219681 -5.671140 11.220128\nLi V P O\n14 9 16 56\ndirect\n0.148421 0.019468 0.110211 Li\n0.930426 0.125545 0.412184 Li\n0.047665 0.371930 0.088282 Li\n0.426170 0.131657 0.906966 Li\n0.547563 0.374211 0.589480 Li\n0.367799 0.500428 0.183159 Li\n0.866189 0.490644 0.678967 Li\n0.133811 0.509356 0.321033 Li\n0.632201 0.499572 0.816841 Li\n0.452437 0.625789 0.410520 Li\n0.573830 0.868343 0.093034 Li\n0.952335 0.628070 0.911718 Li\n0.069574 0.874455 0.587816 Li\n0.851579 0.980532 0.889789 Li\n0.700269 0.227915 0.076541 V\n0.500000 0.000000 0.500000 V\n0.566683 0.267116 0.294864 V\n0.198400 0.225303 0.577249 V\n0.937294 0.743191 0.197366 V\n0.062706 0.256809 0.802634 V\n0.801600 0.774697 0.422751 V\n0.433317 0.732884 0.705136 V\n0.299731 0.772085 0.923459 V\n0.971632 0.050879 0.229585 P\n0.358263 0.302855 0.010508 P\n0.470730 0.049455 0.728484 P\n0.812188 0.462973 0.135897 P\n0.232021 0.204876 0.339566 P\n0.850728 0.294590 0.513209 P\n0.727923 0.206715 0.838645 P\n0.692965 0.538409 0.364846 P\n0.307035 0.461591 0.635154 P\n0.272077 0.793285 0.161355 P\n0.149272 0.705410 0.486791 P\n0.767979 0.795124 0.660434 P\n0.187812 0.537027 0.864103 P\n0.529270 0.950545 0.271516 P\n0.641737 0.697145 0.989492 P\n0.028368 0.949121 0.770415 P\n0.595550 0.018449 0.163701 O\n0.920777 0.190041 0.143503 O\n0.549116 0.047831 0.333868 O\n0.152331 0.094491 0.273399 O\n0.750228 0.312712 0.214226 O\n0.843284 0.454942 0.029465 O\n0.702035 0.198501 0.482858 O\n0.975576 0.271778 0.480776 O\n0.400429 0.310274 0.131771 O\n0.394009 0.182552 0.389561 O\n0.650517 0.089442 0.776534 O\n0.093146 0.015155 0.661481 O\n0.153783 0.154620 0.438825 O\n0.892865 0.302266 0.634331 O\n0.421920 0.189229 0.642334 O\n0.886575 0.180343 0.889093 O\n0.944193 0.539093 0.202445 O\n0.674599 0.541991 0.086650 O\n0.209725 0.352454 0.248562 O\n0.041065 0.044471 0.831075 O\n0.646727 0.159072 0.935575 O\n0.826633 0.454176 0.416166 O\n0.559045 0.465230 0.296651 O\n0.702117 0.352801 0.744936 O\n0.516717 0.716192 0.024161 O\n0.785988 0.800168 0.012844 O\n0.243505 0.311799 0.713051 O\n0.339236 0.452593 0.529361 O\n0.660764 0.547407 0.470639 O\n0.756495 0.688201 0.286949 O\n0.214012 0.199832 0.987156 O\n0.483283 0.283808 0.975839 O\n0.297883 0.647199 0.255064 O\n0.440955 0.534770 0.703349 O\n0.173367 0.545824 0.583834 O\n0.353273 0.840928 0.064425 O\n0.958935 0.955529 0.168925 O\n0.790275 0.647546 0.751438 O\n0.325401 0.458009 0.913350 O\n0.055807 0.460907 0.797555 O\n0.113425 0.819657 0.110907 O\n0.578080 0.810771 0.357666 O\n0.107135 0.697734 0.365669 O\n0.846217 0.845380 0.561175 O\n0.906854 0.984845 0.338519 O\n0.349483 0.910558 0.223466 O\n0.605991 0.817448 0.610439 O\n0.599571 0.689726 0.868229 O\n0.024424 0.728222 0.519224 O\n0.297965 0.801499 0.517142 O\n0.156716 0.545058 0.970535 O\n0.249772 0.687288 0.785774 O\n0.847669 0.905509 0.726601 O\n0.450884 0.952169 0.666132 O\n0.079223 0.809959 0.856497 O\n0.404450 0.981551 0.836299 O\n",
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"formula_full": "Li14 V9 P16 O56",
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"energy": -413.80431368000006,
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{
"id": "mp-1247087",
"created_at": "2022-09-04T14:45:11.761321Z",
"structure_string": "Mg2 Ni3 Mo1 S8\n1.0\n6.145791 -0.000434 3.549591\n2.048550 5.851739 3.549055\n0.000176 -0.000584 7.098880\nMg Ni Mo S\n2 3 1 8\ndirect\n0.872226 0.883344 0.872311 Mg\n0.127775 0.116657 0.127687 Mg\n0.499997 0.500005 0.499996 Ni\n0.500004 0.499994 0.000004 Ni\n0.000002 0.499998 0.500005 Ni\n0.499992 0.000000 0.500007 Mo\n0.741435 0.724064 0.741450 S\n0.258583 0.275796 0.706993 S\n0.268293 0.695320 0.268203 S\n0.707038 0.275842 0.258537 S\n0.731703 0.304679 0.731791 S\n0.292967 0.724151 0.741460 S\n0.258564 0.275936 0.258553 S\n0.741426 0.724209 0.293005 S\n",
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"density": 3.75375926288444,
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"volume": 255.3121783466664,
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"formula_full": "Mg2 Ni3 Mo1 S8",
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"energy": -75.64510472,
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},
{
"id": "mp-1188032",
"created_at": "2022-09-04T14:45:11.792582Z",
"structure_string": "Zr6 Cl2\n1.0\n3.053650 -5.289077 0.000000\n3.053650 5.289077 0.000000\n0.000000 0.000000 5.389189\nZr Cl\n6 2\ndirect\n0.162195 0.324390 0.250000 Zr\n0.675610 0.837805 0.250000 Zr\n0.162195 0.837805 0.250000 Zr\n0.837805 0.675610 0.750000 Zr\n0.324390 0.162195 0.750000 Zr\n0.837805 0.162195 0.750000 Zr\n0.333333 0.666667 0.750000 Cl\n0.666667 0.333333 0.250000 Cl\n",
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"formula_full": "Zr6 Cl2",
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{
"id": "mp-690170",
"created_at": "2022-09-04T14:45:12.349719Z",
"structure_string": "Yb2 V8 O16\n1.0\n7.480175 0.000000 0.000000\n-3.466187 6.652288 0.000000\n-1.930939 -2.806047 6.873717\nYb V O\n2 8 16\ndirect\n0.274170 0.020173 0.067735 Yb\n0.725830 0.979827 0.932265 Yb\n0.264208 0.555014 0.760631 V\n0.219832 0.296974 0.411377 V\n0.286158 0.872015 0.528450 V\n0.396582 0.639787 0.244871 V\n0.603418 0.360213 0.755129 V\n0.713842 0.127985 0.471550 V\n0.780168 0.703026 0.588623 V\n0.735792 0.444986 0.239369 V\n0.953510 0.911841 0.809533 O\n0.281591 0.490182 0.966683 O\n0.038080 0.294539 0.554349 O\n0.322283 0.826130 0.799030 O\n0.368993 0.905317 0.305026 O\n0.221542 0.552300 0.386791 O\n0.482360 0.406801 0.293237 O\n0.310387 0.160033 0.578734 O\n0.689613 0.839967 0.421266 O\n0.517640 0.593199 0.706763 O\n0.778458 0.447700 0.613209 O\n0.631007 0.094683 0.694974 O\n0.677717 0.173870 0.200970 O\n0.961920 0.705461 0.445651 O\n0.718409 0.509818 0.033317 O\n0.046490 0.088159 0.190467 O\n",
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},
{
"id": "mp-1226783",
"created_at": "2022-09-04T14:45:17.322329Z",
"structure_string": "Cd4 Te3 Se1\n1.0\n4.615237 0.000000 0.000000\n0.000000 6.481166 0.000000\n0.000000 0.000000 9.263386\nCd Te Se\n4 3 1\ndirect\n0.000000 0.020497 0.000000 Cd\n0.500000 0.491490 0.762055 Cd\n0.000000 0.995011 0.500000 Cd\n0.500000 0.491490 0.237945 Cd\n0.000000 0.750236 0.756416 Te\n0.500000 0.253141 0.500000 Te\n0.000000 0.750236 0.243584 Te\n0.500000 0.247898 0.000000 Se\n",
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"volume": 277.0874870185167,
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"formula_full": "Cd4 Te3 Se1",
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{
"id": "mp-756577",
"created_at": "2022-09-04T14:45:09.231133Z",
"structure_string": "Li8 Mn2 Nb2 W4 O24\n1.0\n-5.435991 2.874344 -4.249936\n-4.824783 6.288618 4.392778\n5.447257 2.894060 -4.251207\nLi Mn Nb W O\n8 2 2 4 24\ndirect\n0.568294 0.272635 0.434926 Li\n0.068307 0.272621 0.934897 Li\n0.316176 0.799698 0.179652 Li\n0.816137 0.799697 0.679598 Li\n0.303011 0.801770 0.694719 Li\n0.802928 0.801790 0.194808 Li\n0.604643 0.256504 0.893686 Li\n0.104620 0.256523 0.393683 Li\n0.498509 0.998355 0.500869 Mn\n0.998740 0.998115 0.000851 Mn\n0.233459 0.518269 0.264969 Nb\n0.733438 0.518229 0.764860 Nb\n0.241331 0.496929 0.754185 W\n0.998810 0.012842 0.509244 W\n0.498802 0.012836 0.009273 W\n0.741311 0.496909 0.254163 W\n0.539611 0.426073 0.767338 O\n0.039551 0.426237 0.267537 O\n0.214483 0.724990 0.915843 O\n0.714498 0.724972 0.415805 O\n0.042013 0.044007 0.274221 O\n0.542022 0.044037 0.774266 O\n0.225305 0.427068 0.956837 O\n0.725325 0.427041 0.456863 O\n0.280982 0.934016 0.517464 O\n0.781017 0.933991 0.017505 O\n0.068585 0.749218 0.307814 O\n0.568571 0.749211 0.807824 O\n0.947602 0.245017 0.673759 O\n0.447597 0.244976 0.173755 O\n0.732592 0.047200 0.464445 O\n0.232619 0.047163 0.964457 O\n0.795023 0.557938 0.026014 O\n0.295134 0.558044 0.526173 O\n0.985459 0.934232 0.711298 O\n0.485469 0.934365 0.211413 O\n0.821402 0.266390 0.053234 O\n0.321342 0.266463 0.553234 O\n0.475801 0.558011 0.206039 O\n0.975885 0.558022 0.706082 O\n",
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"formula_full": "Li8 Mn2 Nb2 W4 O24",
"formula_reduced": "Li4MnNb(WO6)2",
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"spacegroup": 1
},
{
"id": "mp-1095938",
"created_at": "2022-09-04T14:45:09.320843Z",
"structure_string": "Be1 Nb1 Os2\n1.0\n-4.501326 5.325558 7.529105\n4.501326 -5.325558 7.529105\n4.501326 5.325558 -7.529105\nBe Nb Os\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Be\n0.000000 0.500000 0.500000 Nb\n0.000000 0.251888 0.251888 Os\n0.000000 0.748112 0.748112 Os\n",
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},
{
"id": "mp-976291",
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"structure_string": "Li2 Al2 H8\n1.0\n-2.287878 2.287878 5.109060\n2.287878 -2.287878 5.109060\n2.287878 2.287878 -5.109060\nLi Al H\n2 2 8\ndirect\n0.250000 0.750000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.750000 0.250000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.580442 0.507647 0.420032 H\n0.087615 0.160410 0.579968 H\n0.910410 0.830442 0.572795 H\n0.257647 0.337615 0.427205 H\n0.169558 0.742353 0.079968 H\n0.662385 0.089590 0.920032 H\n0.839590 0.419558 0.927205 H\n0.492353 0.912385 0.072795 H\n",
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{
"id": "mp-780182",
"created_at": "2022-09-04T14:45:11.790901Z",
"structure_string": "Li9 Mn12 B12 O36\n1.0\n9.098779 0.000000 0.000000\n4.522078 7.925090 0.000000\n4.268914 2.795872 10.425220\nLi Mn B O\n9 12 12 36\ndirect\n0.227351 0.030091 0.661526 Li\n0.388920 0.253224 0.156366 Li\n0.036509 0.903327 0.171101 Li\n0.260831 0.415719 0.914193 Li\n0.432578 0.576230 0.408662 Li\n0.552339 0.388327 0.677501 Li\n0.724032 0.565758 0.160390 Li\n0.744853 0.922650 0.407324 Li\n0.869013 0.711374 0.671838 Li\n0.074550 0.233851 0.132167 Mn\n0.260878 0.070684 0.885611 Mn\n0.099630 0.588616 0.383723 Mn\n0.557540 0.094747 0.628979 Mn\n0.394721 0.587025 0.126953 Mn\n0.790573 0.262469 0.383653 Mn\n0.221922 0.720645 0.630265 Mn\n0.621474 0.445702 0.881422 Mn\n0.398440 0.948269 0.382806 Mn\n0.908866 0.382903 0.627983 Mn\n0.708230 0.912362 0.130557 Mn\n0.915556 0.763399 0.882080 Mn\n0.065609 0.579581 0.126068 B\n0.446795 0.272228 0.373027 B\n0.244220 0.390205 0.621279 B\n0.739183 0.238549 0.126863 B\n0.586654 0.107358 0.876681 B\n0.096826 0.924971 0.374724 B\n0.905409 0.058318 0.630935 B\n0.396849 0.906308 0.127354 B\n0.263669 0.741695 0.867949 B\n0.751262 0.620374 0.371067 B\n0.565653 0.739730 0.629967 B\n0.944116 0.414987 0.872845 B\n0.051493 0.103637 0.337623 O\n0.010909 0.130009 0.619158 O\n0.167475 0.414717 0.106711 O\n0.391033 0.187819 0.337424 O\n0.122962 0.655734 0.173692 O\n0.299343 0.207911 0.653601 O\n0.590479 0.349632 0.073016 O\n0.080443 0.497537 0.594387 O\n0.809050 0.063406 0.140697 O\n0.587571 0.176682 0.437439 O\n0.098836 0.319104 0.915372 O\n0.375849 0.454341 0.340467 O\n0.527056 0.043914 0.816856 O\n0.997950 0.856993 0.364857 O\n0.353439 0.460240 0.612264 O\n0.803030 0.315814 0.168718 O\n0.236936 0.986215 0.091940 O\n0.741377 0.173068 0.598756 O\n0.502125 0.736349 0.130793 O\n0.519790 0.281686 0.866128 O\n0.250134 0.813185 0.419865 O\n0.715877 0.981493 0.944549 O\n0.192006 0.662532 0.835191 O\n0.678587 0.530268 0.355495 O\n0.444501 0.008725 0.159536 O\n0.629531 0.556038 0.690080 O\n0.901465 0.674879 0.094389 O\n0.412594 0.818985 0.586738 O\n0.199507 0.917057 0.843882 O\n0.881307 0.539136 0.436290 O\n0.404048 0.634589 0.927779 O\n0.685916 0.805783 0.321025 O\n0.875015 0.327806 0.843351 O\n0.655617 0.834181 0.610748 O\n0.854838 0.590768 0.857489 O\n0.949165 0.879533 0.670813 O\n",
"nsites": 69,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.1530668362042626,
"density_atomic": 0.09178602088939682,
"volume": 751.7484616001142,
"volume_molar": 6.5610652925642645,
"formula_full": "Li9 Mn12 B12 O36",
"formula_reduced": "Li3Mn4(BO3)4",
"formula_anonymous": "A3B4C4D12",
"energy": -556.02300552,
"energy_per_atom": -8.058304427826087,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -511.27500552,
"band_gap": 0.3194000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 56.933312,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:53.072000Z",
"spacegroup": 1
},
{
"id": "mp-1173335",
"created_at": "2022-09-04T14:45:11.888614Z",
"structure_string": "Sb2 S2 I4\n1.0\n5.523541 0.000000 0.000000\n0.000000 12.343028 0.000000\n0.000000 0.000000 6.394551\nSb S I\n2 2 4\ndirect\n0.750000 0.296720 0.170951 Sb\n0.750000 0.796720 0.329049 Sb\n0.750000 0.631988 0.146889 S\n0.750000 0.131988 0.353111 S\n0.250000 0.886633 0.252244 I\n0.250000 0.386633 0.247756 I\n0.750000 0.719440 0.751561 I\n0.750000 0.219440 0.748439 I\n",
"nsites": 8,
"nelements": 3,
"elements": [
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"S",
"I"
],
"chemical_system": "I-S-Sb",
"density": 3.1052750800566176,
"density_atomic": 0.01835019295702775,
"volume": 435.96271814330777,
"volume_molar": 32.81786068464007,
"formula_full": "Sb2 S2 I4",
"formula_reduced": "SbSI2",
"formula_anonymous": "ABC2",
"energy": -25.373684410000003,
"energy_per_atom": -3.1717105512500003,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -22.85168441,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004672,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:52.089000Z",
"spacegroup": 26
},
{
"id": "mp-1182487",
"created_at": "2022-09-04T14:45:09.268537Z",
"structure_string": "Au2 C2 Cl2 O2\n1.0\n6.217786 0.000000 -1.541630\n0.000000 7.879245 0.000000\n-1.363893 0.000000 7.809845\nAu C Cl O\n2 2 2 2\ndirect\n0.758298 0.250000 0.517230 Au\n0.241288 0.750000 0.482590 Au\n0.889209 0.250000 0.778667 C\n0.110820 0.750000 0.221731 C\n0.395910 0.750000 0.791541 Cl\n0.603987 0.250000 0.207916 Cl\n0.968700 0.250000 0.937079 O\n0.031787 0.750000 0.063245 O\n",
"nsites": 8,
"nelements": 4,
"elements": [
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"C",
"Cl",
"O"
],
"chemical_system": "Au-C-Cl-O",
"density": 2.362820517001423,
"density_atomic": 0.021855017984016047,
"volume": 366.04865783459456,
"volume_molar": 27.554956781112566,
"formula_full": "Au2 C2 Cl2 O2",
"formula_reduced": "AuCClO",
"formula_anonymous": "ABCD",
"energy": -44.61884843,
"energy_per_atom": -5.57735605375,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -42.01684843,
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"updated_at": "2021-11-28T01:36:50.973000Z",
"spacegroup": 63
}
]
}