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{
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"results": [
{
"id": "mp-1246798",
"created_at": "2022-09-04T14:41:51.450638Z",
"structure_string": "Ni2 Ge14 N20\n1.0\n6.915252 0.000000 0.194290\n0.000000 7.421500 0.000000\n-2.398439 0.000000 9.947210\nNi Ge N\n2 14 20\ndirect\n0.951413 0.878897 0.678495 Ni\n0.951413 0.121103 0.178495 Ni\n0.547849 0.981681 0.821324 Ge\n0.547849 0.018319 0.321324 Ge\n0.337183 0.015805 0.024201 Ge\n0.337183 0.984195 0.524201 Ge\n0.120322 0.394999 0.073469 Ge\n0.120322 0.605001 0.573469 Ge\n0.655280 0.353872 0.989100 Ge\n0.655280 0.646128 0.489100 Ge\n0.846627 0.618400 0.817662 Ge\n0.846627 0.381600 0.317662 Ge\n0.305711 0.629085 0.881379 Ge\n0.305711 0.370915 0.381379 Ge\n0.491492 0.363730 0.684799 Ge\n0.491492 0.636270 0.184799 Ge\n0.773911 0.858217 0.803695 N\n0.773911 0.141783 0.303695 N\n0.544566 0.134500 0.967414 N\n0.544566 0.865500 0.467414 N\n0.321253 0.873129 0.868283 N\n0.321253 0.126871 0.368283 N\n0.125991 0.148450 0.051298 N\n0.125991 0.851550 0.551298 N\n0.295315 0.513783 0.721257 N\n0.295315 0.486217 0.221257 N\n0.448111 0.121571 0.672666 N\n0.448111 0.878429 0.172666 N\n0.879001 0.362749 0.131920 N\n0.879001 0.637251 0.631920 N\n0.079001 0.574481 0.942783 N\n0.079001 0.425519 0.442783 N\n0.709857 0.405934 0.821780 N\n0.709857 0.594066 0.321780 N\n0.509414 0.550268 0.017775 N\n0.509414 0.449732 0.517775 N\n",
"nsites": 36,
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"elements": [
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"Ge",
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],
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"density_atomic": 0.07004374436066874,
"volume": 513.9645278617469,
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"formula_full": "Ni2 Ge14 N20",
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"updated_at": "2021-11-28T01:35:29.005000Z",
"spacegroup": 7
},
{
"id": "mp-1218129",
"created_at": "2022-09-04T14:41:51.610663Z",
"structure_string": "Sr2 Nd2 Mg2 Ru2 O12\n1.0\n5.674802 0.000000 0.000000\n0.000000 5.588958 0.000000\n0.000000 5.549430 7.909155\nSr Nd Mg Ru O\n2 2 2 2 12\ndirect\n0.218651 0.245038 0.250406 Sr\n0.781349 0.245038 0.750406 Sr\n0.302412 0.762943 0.750945 Nd\n0.697588 0.762943 0.250945 Nd\n0.757021 0.499360 0.001423 Mg\n0.242979 0.499360 0.501423 Mg\n0.752395 0.000119 0.499742 Ru\n0.247605 0.000119 0.999742 Ru\n0.038687 0.149378 0.545568 O\n0.961313 0.149378 0.045568 O\n0.478316 0.823884 0.459429 O\n0.521684 0.823884 0.959429 O\n0.764748 0.335545 0.256664 O\n0.235252 0.335545 0.756664 O\n0.724634 0.691649 0.743526 O\n0.275366 0.691649 0.243526 O\n0.948873 0.757541 0.454753 O\n0.051127 0.757541 0.954753 O\n0.533328 0.234544 0.537546 O\n0.466672 0.234544 0.037546 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Mg-Nd-O-Ru-Sr",
"density": 6.000526444036261,
"density_atomic": 0.0797293731939801,
"volume": 250.84857937287887,
"volume_molar": 7.553227272147545,
"formula_full": "Sr2 Nd2 Mg2 Ru2 O12",
"formula_reduced": "SrNdMgRuO6",
"formula_anonymous": "ABCDE6",
"energy": -149.61137463,
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"band_gap": 0.3618999999999999,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.156000Z",
"spacegroup": 7
},
{
"id": "mp-753460",
"created_at": "2022-09-04T14:41:51.729006Z",
"structure_string": "Ba2 Ca4 I12\n1.0\n8.588537 0.000000 0.000000\n0.000000 8.198895 0.000000\n0.000000 7.985711 11.858462\nBa Ca I\n2 4 12\ndirect\n0.329818 0.058438 0.477319 Ba\n0.670182 0.058438 0.977319 Ba\n0.735661 0.266167 0.250305 Ca\n0.775328 0.767885 0.749087 Ca\n0.264339 0.266167 0.750305 Ca\n0.224672 0.767885 0.249087 Ca\n0.586348 0.137585 0.701006 I\n0.288997 0.899941 0.000934 I\n0.530740 0.509546 0.314213 I\n0.792620 0.632607 0.003801 I\n0.032373 0.390043 0.322933 I\n0.096647 0.990416 0.695565 I\n0.413652 0.137585 0.201006 I\n0.711003 0.899941 0.500934 I\n0.469260 0.509546 0.814213 I\n0.207380 0.632607 0.503801 I\n0.967627 0.390043 0.822933 I\n0.903353 0.990416 0.195565 I\n",
"nsites": 18,
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"elements": [
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"Ca",
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],
"chemical_system": "Ba-Ca-I",
"density": 3.89330920428643,
"density_atomic": 0.02155607188889681,
"volume": 835.0315443729576,
"volume_molar": 27.937097218078534,
"formula_full": "Ba2 Ca4 I12",
"formula_reduced": "BaCa2I6",
"formula_anonymous": "AB2C6",
"energy": -64.28772929,
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"energy_uncorrected": -59.73972929,
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"total_magnetization": 2e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:37.620000Z",
"spacegroup": 7
},
{
"id": "mp-1211635",
"created_at": "2022-09-04T14:41:52.227278Z",
"structure_string": "La2 Ti6 Bi6 O24\n1.0\n5.446712 0.000000 0.000000\n0.000000 5.469280 0.000000\n0.000000 2.644648 16.776186\nLa Ti Bi O\n2 6 6 24\ndirect\n0.252085 0.768386 0.881737 La\n0.747915 0.268386 0.881737 La\n0.747101 0.573726 0.270470 Ti\n0.252899 0.073726 0.270470 Ti\n0.751396 0.693787 0.011451 Ti\n0.248604 0.193787 0.011451 Ti\n0.750950 0.834713 0.755258 Ti\n0.249050 0.334713 0.755258 Ti\n0.774043 0.377525 0.590407 Bi\n0.225957 0.877525 0.590407 Bi\n0.242850 0.585295 0.146165 Bi\n0.757150 0.085295 0.146165 Bi\n0.726527 0.957480 0.436844 Bi\n0.273473 0.457480 0.436844 Bi\n0.456066 0.916333 0.026512 O\n0.543934 0.416333 0.026512 O\n0.482692 0.597348 0.770474 O\n0.517308 0.097348 0.770474 O\n0.987208 0.560357 0.789832 O\n0.012792 0.060357 0.789832 O\n0.496614 0.680323 0.515270 O\n0.503386 0.180323 0.515270 O\n0.801495 0.894955 0.649991 O\n0.198505 0.394955 0.649991 O\n0.822906 0.683142 0.129582 O\n0.177094 0.183142 0.129582 O\n0.995786 0.680215 0.511257 O\n0.004214 0.180215 0.511257 O\n0.697073 0.768686 0.898073 O\n0.302927 0.268686 0.898073 O\n0.471992 0.830047 0.234363 O\n0.528008 0.330047 0.234363 O\n0.955277 0.019620 0.996240 O\n0.044723 0.519620 0.996240 O\n0.953952 0.891379 0.260541 O\n0.046048 0.391379 0.260541 O\n0.689467 0.525083 0.374533 O\n0.310533 0.025083 0.374533 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
"La",
"Ti",
"Bi",
"O"
],
"chemical_system": "Bi-La-O-Ti",
"density": 7.319515256882624,
"density_atomic": 0.07603714366476866,
"volume": 499.7557531557707,
"volume_molar": 7.919998660852278,
"formula_full": "La2 Ti6 Bi6 O24",
"formula_reduced": "LaTi3(BiO4)3",
"formula_anonymous": "AB3C3D12",
"energy": -308.37531438,
"energy_per_atom": -8.115139852105264,
"energy_above_hull": null,
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"energy_uncorrected": -291.88731438,
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"total_magnetization": 5.76e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:36.144000Z",
"spacegroup": 7
},
{
"id": "mp-1043874",
"created_at": "2022-09-04T14:41:52.849927Z",
"structure_string": "Ca2 La2 Fe2 Ni2 O12\n1.0\n5.474427 0.000120 0.000005\n0.000118 5.458759 0.005510\n0.000006 0.013836 7.711688\nCa La Fe Ni O\n2 2 2 2 12\ndirect\n0.541044 0.509150 0.249695 Ca\n0.958966 0.009134 0.749724 Ca\n0.028915 0.994180 0.250233 La\n0.471078 0.494196 0.750272 La\n0.500403 0.999688 0.000388 Fe\n0.999585 0.499706 0.500474 Fe\n0.498382 0.999932 0.499308 Ni\n0.001568 0.499919 0.999352 Ni\n0.013302 0.577879 0.744993 O\n0.220564 0.208124 0.958167 O\n0.209530 0.220674 0.540982 O\n0.290479 0.720680 0.040974 O\n0.279427 0.708159 0.458147 O\n0.486710 0.077933 0.244951 O\n0.516819 0.931480 0.754823 O\n0.724053 0.285129 0.537618 O\n0.716580 0.273670 0.963725 O\n0.783431 0.773678 0.463718 O\n0.775963 0.785196 0.037600 O\n0.983204 0.431493 0.254850 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
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"La",
"Fe",
"Ni",
"O"
],
"chemical_system": "Ca-Fe-La-Ni-O",
"density": 5.613395886788333,
"density_atomic": 0.08678581413787478,
"volume": 230.4524097478238,
"volume_molar": 6.9390842499129555,
"formula_full": "Ca2 La2 Fe2 Ni2 O12",
"formula_reduced": "CaLaFeNiO6",
"formula_anonymous": "ABCDE6",
"energy": -148.8117848,
"energy_per_atom": -7.4405892399999995,
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"energy_uncorrected": -130.9737848,
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"updated_at": "2021-11-28T01:35:31.879000Z",
"spacegroup": 7
},
{
"id": "mp-1247304",
"created_at": "2022-09-04T14:41:52.799221Z",
"structure_string": "Cd2 Ge14 N20\n1.0\n7.136183 0.000000 0.070060\n0.000000 7.288060 0.000000\n-2.657679 0.000000 9.972673\nCd Ge N\n2 14 20\ndirect\n0.994856 0.952011 0.702654 Cd\n0.994856 0.047989 0.202654 Cd\n0.546760 0.978642 0.823716 Ge\n0.546760 0.021358 0.323716 Ge\n0.346337 0.023170 0.021253 Ge\n0.346337 0.976830 0.521253 Ge\n0.108216 0.397738 0.072029 Ge\n0.108216 0.602262 0.572029 Ge\n0.661426 0.360652 0.992883 Ge\n0.661426 0.639348 0.492883 Ge\n0.844889 0.614589 0.807229 Ge\n0.844889 0.385411 0.307229 Ge\n0.299610 0.620436 0.881005 Ge\n0.299610 0.379564 0.381005 Ge\n0.485125 0.366820 0.685156 Ge\n0.485125 0.633180 0.185156 Ge\n0.760902 0.854726 0.805484 N\n0.760902 0.145274 0.305484 N\n0.557180 0.131154 0.971847 N\n0.557180 0.868846 0.471847 N\n0.314687 0.873913 0.863984 N\n0.314687 0.126087 0.363984 N\n0.133848 0.149022 0.039121 N\n0.133848 0.850978 0.539121 N\n0.289559 0.509676 0.720061 N\n0.289559 0.490324 0.220061 N\n0.440199 0.119432 0.672995 N\n0.440199 0.880568 0.172995 N\n0.881380 0.393055 0.130316 N\n0.881380 0.606945 0.630316 N\n0.076750 0.573002 0.935425 N\n0.076750 0.426998 0.435425 N\n0.701657 0.409658 0.824080 N\n0.701657 0.590342 0.324080 N\n0.498920 0.544347 0.020064 N\n0.498920 0.455653 0.520064 N\n",
"nsites": 36,
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"elements": [
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"Ge",
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],
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"density": 4.859767617827082,
"density_atomic": 0.06922743226039416,
"volume": 520.025065563439,
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"formula_full": "Cd2 Ge14 N20",
"formula_reduced": "CdGe7N10",
"formula_anonymous": "AB7C10",
"energy": -236.8816052,
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"updated_at": "2021-11-28T01:35:42.382000Z",
"spacegroup": 7
},
{
"id": "mp-765036",
"created_at": "2022-09-04T14:41:52.790400Z",
"structure_string": "Li8 Mn4 O4 F12\n1.0\n-0.000020 5.226865 -0.000039\n-0.592725 -0.000068 9.565309\n6.061293 -0.000024 0.032738\nLi Mn O F\n8 4 4 12\ndirect\n0.471844 0.819511 0.241724 Li\n0.471843 0.819508 0.741720 Li\n0.028162 0.319505 0.241720 Li\n0.028162 0.319510 0.741724 Li\n0.031323 0.686238 0.262059 Li\n0.031329 0.686234 0.762057 Li\n0.468677 0.186232 0.262056 Li\n0.468683 0.186235 0.762061 Li\n0.517774 0.513748 0.997260 Mn\n0.982228 0.013739 0.497267 Mn\n0.517734 0.513738 0.497249 Mn\n0.982263 0.013742 0.997237 Mn\n0.389188 0.617169 0.235121 O\n0.389196 0.617160 0.735096 O\n0.110804 0.117163 0.235096 O\n0.110812 0.117171 0.735114 O\n0.859157 0.615864 0.007037 F\n0.859194 0.615887 0.507051 F\n0.640804 0.115886 0.007050 F\n0.640802 0.115887 0.507055 F\n0.264328 0.862530 0.495537 F\n0.264336 0.862525 0.995533 F\n0.235667 0.362526 0.495534 F\n0.235676 0.362530 0.995538 F\n0.825378 0.884940 0.261280 F\n0.825378 0.884936 0.761268 F\n0.674629 0.384942 0.261273 F\n0.674628 0.384942 0.761280 F\n",
"nsites": 28,
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"elements": [
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"Mn",
"O",
"F"
],
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"density": 3.1072722443219765,
"density_atomic": 0.09236493665577965,
"volume": 303.14533862940647,
"volume_molar": 6.519942499871969,
"formula_full": "Li8 Mn4 O4 F12",
"formula_reduced": "Li2MnOF3",
"formula_anonymous": "ABC2D3",
"energy": -171.39837614,
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"spacegroup": 7
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{
"id": "mp-626073",
"created_at": "2022-09-04T14:41:53.377039Z",
"structure_string": "Al8 H24 O24\n1.0\n5.214067 0.000000 0.000000\n0.000000 9.025198 0.000000\n0.000000 8.830428 9.581026\nAl H O\n8 24 24\ndirect\n0.248199 0.814187 0.522493 Al\n0.751801 0.814187 0.022493 Al\n0.240739 0.148167 0.522506 Al\n0.759261 0.148167 0.022506 Al\n0.750477 0.647296 0.522553 Al\n0.249523 0.647296 0.022553 Al\n0.744213 0.314885 0.522359 Al\n0.255787 0.314885 0.022359 Al\n0.941695 0.596330 0.722110 H\n0.058305 0.596330 0.222110 H\n0.644990 0.156447 0.443879 H\n0.573439 0.459669 0.221771 H\n0.355010 0.156447 0.943879 H\n0.426561 0.459669 0.721771 H\n0.412441 0.116514 0.719851 H\n0.587559 0.116514 0.219851 H\n0.149515 0.639077 0.457635 H\n0.850485 0.639077 0.957635 H\n0.888651 0.283501 0.720056 H\n0.111349 0.283501 0.220056 H\n0.443124 0.548200 0.456541 H\n0.556876 0.548200 0.956541 H\n0.408116 0.789988 0.718903 H\n0.591884 0.789988 0.218903 H\n0.939807 0.084435 0.403598 H\n0.060193 0.084435 0.903598 H\n0.152561 0.499809 0.399761 H\n0.847439 0.499809 0.899761 H\n0.910274 0.955656 0.717577 H\n0.089726 0.955656 0.217577 H\n0.650297 0.937367 0.466651 H\n0.349703 0.937367 0.966651 H\n0.936736 0.700348 0.618934 O\n0.063264 0.700348 0.118934 O\n0.557556 0.278844 0.408110 O\n0.442444 0.278844 0.908110 O\n0.427150 0.203905 0.617881 O\n0.572850 0.203905 0.117881 O\n0.069843 0.769679 0.409639 O\n0.930157 0.769679 0.909639 O\n0.877104 0.387439 0.617128 O\n0.122896 0.387439 0.117128 O\n0.608947 0.592761 0.409160 O\n0.391053 0.592761 0.909160 O\n0.376283 0.889831 0.617242 O\n0.623717 0.889831 0.117242 O\n0.125079 0.091463 0.404728 O\n0.874921 0.091463 0.904728 O\n0.436153 0.572897 0.619190 O\n0.563847 0.572897 0.119190 O\n0.052992 0.405668 0.403438 O\n0.947008 0.405668 0.903438 O\n0.927559 0.073930 0.616740 O\n0.072441 0.073930 0.116740 O\n0.575970 0.909295 0.412290 O\n0.424030 0.909295 0.912290 O\n",
"nsites": 56,
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"elements": [
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"H",
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],
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"density": 2.2983075083540445,
"density_atomic": 0.12420602476076259,
"volume": 450.8637975320721,
"volume_molar": 4.84850937915407,
"formula_full": "Al8 H24 O24",
"formula_reduced": "Al(HO)3",
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"energy": -341.29378546,
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