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{
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"results": [
{
"id": "mp-1248857",
"created_at": "2022-09-04T14:41:49.043766Z",
"structure_string": "Al14 Cu3 Se24\n1.0\n3.750911 6.459703 0.000000\n-3.750911 6.459703 0.000000\n0.000000 0.043480 18.456522\nAl Cu Se\n14 3 24\ndirect\n0.672050 0.672050 0.083992 Al\n0.335285 0.335285 0.414428 Al\n0.000251 0.000251 0.749674 Al\n0.159776 0.680809 0.209524 Al\n0.825393 0.349116 0.543591 Al\n0.491854 0.016249 0.877422 Al\n0.331496 0.331496 0.038662 Al\n0.001653 0.001653 0.367956 Al\n0.666671 0.666671 0.701802 Al\n0.680809 0.159776 0.209524 Al\n0.349116 0.825393 0.543591 Al\n0.016249 0.491854 0.877422 Al\n0.825446 0.825446 0.543629 Al\n0.491789 0.491789 0.877514 Al\n0.999709 0.999709 0.001666 Cu\n0.664198 0.664198 0.332490 Cu\n0.333166 0.333166 0.666828 Cu\n0.488923 0.488923 0.127677 Se\n0.155208 0.155208 0.461706 Se\n0.821677 0.821677 0.794403 Se\n0.021783 0.488344 0.127595 Se\n0.691294 0.153659 0.462163 Se\n0.356515 0.821753 0.794265 Se\n0.332893 0.332893 0.284258 Se\n0.000087 0.000087 0.616774 Se\n0.666162 0.666162 0.948373 Se\n0.488344 0.021783 0.127595 Se\n0.153659 0.691294 0.462163 Se\n0.821753 0.356515 0.794265 Se\n0.841717 0.316823 0.289299 Se\n0.508313 0.983501 0.622938 Se\n0.176182 0.649498 0.956293 Se\n0.999046 0.999046 0.130293 Se\n0.667040 0.667040 0.464551 Se\n0.333292 0.333292 0.797758 Se\n0.316823 0.841717 0.289299 Se\n0.983501 0.508313 0.622938 Se\n0.649498 0.176182 0.956293 Se\n0.841570 0.841570 0.290150 Se\n0.508226 0.508226 0.622811 Se\n0.174388 0.174388 0.955724 Se\n",
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"elements": [
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"volume": 894.394604488516,
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"formula_full": "Al14 Cu3 Se24",
"formula_reduced": "Al14(CuSe8)3",
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"updated_at": "2021-11-28T01:35:26.774000Z",
"spacegroup": 8
},
{
"id": "mp-1235632",
"created_at": "2022-09-04T14:41:52.330801Z",
"structure_string": "Rb3 Li1 Er1 V2 O8\n1.0\n-3.063735 -5.280827 0.228036\n-3.121882 5.311380 -0.302387\n-0.095257 0.401084 -7.940134\nRb Li Er V O\n3 1 1 2 8\ndirect\n0.659021 0.339696 0.310222 Rb\n0.363215 0.646436 0.675349 Rb\n0.001320 0.089904 0.030127 Rb\n0.006138 0.651775 0.909719 Li\n0.000228 0.990813 0.511741 Er\n0.671179 0.301420 0.742137 V\n0.323269 0.683117 0.250616 V\n0.720700 0.337675 0.961250 O\n0.299835 0.692087 0.032036 O\n0.870258 0.643266 0.673987 O\n0.172576 0.368139 0.329705 O\n0.822792 0.140906 0.658176 O\n0.172668 0.834508 0.324574 O\n0.349394 0.161621 0.658049 O\n0.640323 0.826971 0.323979 O\n",
"nsites": 15,
"nelements": 5,
"elements": [
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"Li",
"Er",
"V",
"O"
],
"chemical_system": "Er-Li-O-Rb-V",
"density": 4.227798835093144,
"density_atomic": 0.057822351974741254,
"volume": 259.41525184849803,
"volume_molar": 10.414901079483366,
"formula_full": "Rb3 Li1 Er1 V2 O8",
"formula_reduced": "Rb3LiErV2O8",
"formula_anonymous": "ABC2D3E8",
"energy": -105.85887806,
"energy_per_atom": -7.057258537333333,
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"updated_at": "2021-11-28T01:35:34.199000Z",
"spacegroup": 1
},
{
"id": "mp-1277703",
"created_at": "2022-09-04T14:41:52.547155Z",
"structure_string": "Na12 Fe4 O16\n1.0\n0.000683 -0.000213 5.529302\n14.617587 -0.378542 0.001803\n-0.148758 6.068708 -0.000218\nNa Fe O\n12 4 16\ndirect\n0.481740 0.997970 0.148171 Na\n0.481656 0.497948 0.148297 Na\n0.981663 0.252089 0.851798 Na\n0.981722 0.752055 0.851640 Na\n0.994875 0.120316 0.322069 Na\n0.994846 0.620320 0.322046 Na\n0.494947 0.129730 0.677932 Na\n0.494904 0.629608 0.677949 Na\n0.480229 0.372469 0.676565 Na\n0.480345 0.872503 0.676576 Na\n0.980136 0.377516 0.323478 Na\n0.980243 0.877519 0.323301 Na\n0.998211 0.500370 0.819768 Fe\n0.498246 0.749538 0.180437 Fe\n0.998280 0.000468 0.819540 Fe\n0.498241 0.249607 0.180369 Fe\n0.903857 0.993665 0.092731 O\n0.903761 0.493603 0.093031 O\n0.403861 0.256355 0.907115 O\n0.403858 0.756368 0.907176 O\n0.310331 0.006378 0.802470 O\n0.310143 0.506317 0.802579 O\n0.810234 0.243674 0.197462 O\n0.810262 0.743653 0.197453 O\n0.917158 0.100811 0.690436 O\n0.916908 0.600737 0.690669 O\n0.417250 0.149227 0.309498 O\n0.417013 0.649200 0.309637 O\n0.398460 0.354619 0.299040 O\n0.398534 0.854530 0.298997 O\n0.898460 0.395424 0.700988 O\n0.898556 0.895408 0.700783 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
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"Fe",
"O"
],
"chemical_system": "Fe-Na-O",
"density": 2.5584209642220124,
"density_atomic": 0.06528050630476283,
"volume": 490.1922765520172,
"volume_molar": 9.225021527690922,
"formula_full": "Na12 Fe4 O16",
"formula_reduced": "Na3FeO4",
"formula_anonymous": "AB3C4",
"energy": -177.72671556999998,
"energy_per_atom": -5.553959861562499,
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"updated_at": "2021-11-28T01:35:35.581000Z",
"spacegroup": 4
},
{
"id": "mp-1213867",
"created_at": "2022-09-04T14:41:52.678880Z",
"structure_string": "Ce2 C3 N6\n1.0\n2.013071 7.528416 0.000000\n-2.013071 7.528416 0.000000\n0.000000 0.637745 5.319613\nCe C N\n2 3 6\ndirect\n0.865206 0.865206 0.572416 Ce\n0.134794 0.134794 0.427584 Ce\n0.327463 0.327463 0.093731 C\n0.672537 0.672537 0.906269 C\n0.000000 0.000000 0.000000 C\n0.689297 0.689297 0.672189 N\n0.310703 0.310703 0.327811 N\n0.658169 0.658169 0.135697 N\n0.341831 0.341831 0.864303 N\n0.988905 0.988905 0.232143 N\n0.011095 0.011095 0.767857 N\n",
"nsites": 11,
"nelements": 3,
"elements": [
"Ce",
"C",
"N"
],
"chemical_system": "C-Ce-N",
"density": 4.122556504199051,
"density_atomic": 0.06822129346277754,
"volume": 161.23998009509668,
"volume_molar": 8.827362329747913,
"formula_full": "Ce2 C3 N6",
"formula_reduced": "Ce2(CN2)3",
"formula_anonymous": "A2B3C6",
"energy": -99.43124451,
"energy_per_atom": -9.039204046363636,
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"updated_at": "2021-11-28T01:35:32.459000Z",
"spacegroup": 12
},
{
"id": "mp-1238485",
"created_at": "2022-09-04T14:41:49.056206Z",
"structure_string": "Ca4 Fe12 Si8 O36\n1.0\n6.603059 0.000000 0.000000\n0.000000 8.396852 0.000000\n0.000000 0.000000 17.872659\nCa Fe Si O\n4 12 8 36\ndirect\n0.250000 0.512596 0.943515 Ca\n0.250000 0.987404 0.443515 Ca\n0.750000 0.487404 0.056485 Ca\n0.750000 0.012596 0.556485 Ca\n0.949430 0.362970 0.624356 Fe\n0.550570 0.137030 0.124356 Fe\n0.449430 0.637030 0.375644 Fe\n0.050570 0.862970 0.875644 Fe\n0.050570 0.637030 0.375644 Fe\n0.449430 0.862970 0.875644 Fe\n0.550570 0.362970 0.624356 Fe\n0.949430 0.137030 0.124356 Fe\n0.250000 0.925786 0.229608 Fe\n0.250000 0.574214 0.729608 Fe\n0.750000 0.074214 0.770392 Fe\n0.750000 0.425786 0.270392 Fe\n0.250000 0.176889 0.584452 Si\n0.250000 0.323111 0.084452 Si\n0.750000 0.823111 0.415548 Si\n0.750000 0.676889 0.915548 Si\n0.250000 0.562406 0.223363 Si\n0.250000 0.937594 0.723363 Si\n0.750000 0.437594 0.776637 Si\n0.750000 0.062406 0.276637 Si\n0.250000 0.370432 0.610117 O\n0.250000 0.129568 0.110117 O\n0.750000 0.629568 0.389883 O\n0.750000 0.870432 0.889883 O\n0.250000 0.089809 0.665867 O\n0.250000 0.410191 0.165867 O\n0.750000 0.910191 0.334133 O\n0.750000 0.589809 0.834133 O\n0.250000 0.530523 0.428533 O\n0.250000 0.969477 0.928533 O\n0.750000 0.469477 0.571467 O\n0.750000 0.030523 0.071467 O\n0.250000 0.804469 0.343802 O\n0.250000 0.695531 0.843802 O\n0.750000 0.195531 0.656198 O\n0.750000 0.304469 0.156198 O\n0.045436 0.146340 0.537300 O\n0.454564 0.353660 0.037300 O\n0.545436 0.853660 0.462700 O\n0.954564 0.646340 0.962700 O\n0.954564 0.853660 0.462700 O\n0.545436 0.646340 0.962700 O\n0.454564 0.146340 0.537300 O\n0.045436 0.353660 0.037300 O\n0.539813 0.460248 0.724764 O\n0.960187 0.039752 0.224764 O\n0.039813 0.539752 0.275236 O\n0.460187 0.960248 0.775236 O\n0.460187 0.539752 0.275236 O\n0.039813 0.960248 0.775236 O\n0.960187 0.460248 0.724764 O\n0.539813 0.039752 0.224764 O\n0.250000 0.725928 0.176345 O\n0.250000 0.774072 0.676345 O\n0.750000 0.274072 0.823655 O\n0.750000 0.225928 0.323655 O\n",
"nsites": 60,
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"elements": [
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],
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"volume": 990.947954886173,
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"formula_full": "Ca4 Fe12 Si8 O36",
"formula_reduced": "CaFe3Si2O9",
"formula_anonymous": "AB2C3D9",
"energy": -470.27722385,
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"updated_at": "2021-11-28T01:35:26.950000Z",
"spacegroup": 62
},
{
"id": "mp-20300",
"created_at": "2022-09-04T14:41:49.075675Z",
"structure_string": "Eu1 P1\n1.0\n0.000000 2.939923 2.939923\n2.939923 0.000000 2.939923\n2.939923 2.939923 0.000000\nEu P\n1 1\ndirect\n0.000000 0.000000 0.000000 Eu\n0.500000 0.500000 0.500000 P\n",
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"volume": 50.82037476138664,
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"formula_full": "Eu1 P1",
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"updated_at": "2021-11-28T01:35:25.256000Z",
"spacegroup": 225
},
{
"id": "mp-758419",
"created_at": "2022-09-04T14:41:49.076558Z",
"structure_string": "Li10 V2 P8 O28\n1.0\n7.086150 0.000000 0.000000\n3.064881 8.277888 0.000000\n1.983110 1.464522 8.802168\nLi V P O\n10 2 8 28\ndirect\n0.305817 0.183630 0.277544 Li\n0.233480 0.244265 0.592547 Li\n0.757972 0.259003 0.116103 Li\n0.036302 0.525189 0.134544 Li\n0.417281 0.478004 0.349537 Li\n0.582719 0.521996 0.650463 Li\n0.963698 0.474811 0.865456 Li\n0.242028 0.740997 0.883897 Li\n0.766520 0.755735 0.407453 Li\n0.694183 0.816370 0.722456 Li\n0.870613 0.125455 0.763906 V\n0.129387 0.874545 0.236094 V\n0.168778 0.118717 0.983397 P\n0.694444 0.108616 0.450936 P\n0.413970 0.337934 0.951165 P\n0.868166 0.382539 0.428939 P\n0.131834 0.617461 0.571061 P\n0.586030 0.662066 0.048835 P\n0.305556 0.891384 0.549064 P\n0.831222 0.881283 0.016603 P\n0.175411 0.020535 0.649531 O\n0.079275 0.141334 0.149406 O\n0.777431 0.065637 0.009889 O\n0.732372 0.060756 0.617100 O\n0.029530 0.228983 0.866254 O\n0.471074 0.169404 0.432972 O\n0.370011 0.170744 0.933310 O\n0.068397 0.378416 0.327064 O\n0.460560 0.312216 0.111601 O\n0.765613 0.270677 0.372197 O\n0.595126 0.338151 0.822533 O\n0.903930 0.307939 0.594333 O\n0.219135 0.483844 0.928374 O\n0.296216 0.450867 0.574990 O\n0.703784 0.549133 0.425010 O\n0.780865 0.516156 0.071626 O\n0.096070 0.692061 0.405667 O\n0.404874 0.661849 0.177467 O\n0.234387 0.729323 0.627803 O\n0.539440 0.687784 0.888399 O\n0.931603 0.621584 0.672936 O\n0.629989 0.829256 0.066690 O\n0.528926 0.830596 0.567028 O\n0.970471 0.771017 0.133746 O\n0.267628 0.939244 0.382900 O\n0.222569 0.934363 0.990111 O\n0.920725 0.858666 0.850594 O\n0.824589 0.979465 0.350469 O\n",
"nsites": 48,
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"elements": [
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],
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"density_atomic": 0.0929654758669856,
"volume": 516.320704566479,
"volume_molar": 6.477824917086899,
"formula_full": "Li10 V2 P8 O28",
"formula_reduced": "Li5V(P2O7)2",
"formula_anonymous": "AB4C5D14",
"energy": -347.23842616,
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"updated_at": "2021-11-28T01:35:40.475000Z",
"spacegroup": 2
},
{
"id": "mp-758931",
"created_at": "2022-09-04T14:41:49.087514Z",
"structure_string": "Li2 Ni10 O6 F10\n1.0\n4.280301 -0.001470 4.273529\n-0.001324 4.279371 -4.273061\n-4.349393 4.349698 8.617078\nLi Ni O F\n2 10 6 10\ndirect\n0.622744 0.377153 0.131891 Li\n0.122731 0.877281 0.631105 Li\n0.507748 0.492265 0.475862 Ni\n0.008536 0.991569 0.974984 Ni\n0.816019 0.184452 0.551591 Ni\n0.056406 0.944264 0.321671 Ni\n0.555890 0.443885 0.821964 Ni\n0.316797 0.683352 0.051218 Ni\n0.055589 0.433764 0.321944 Ni\n0.555767 0.934035 0.822167 Ni\n0.566396 0.944054 0.321985 Ni\n0.065997 0.444039 0.822089 Ni\n0.701741 0.298027 0.428524 O\n0.202052 0.797705 0.929143 O\n0.702713 0.833354 0.428832 O\n0.201992 0.333111 0.929279 O\n0.166694 0.297606 0.428783 O\n0.666734 0.797974 0.929251 O\n0.189340 0.810596 0.431832 F\n0.689161 0.310682 0.931791 F\n0.934139 0.065832 0.197712 F\n0.434180 0.565730 0.697965 F\n0.421482 0.578390 0.194731 F\n0.920992 0.078981 0.694822 F\n0.962920 0.578880 0.194628 F\n0.462542 0.078573 0.694818 F\n0.421186 0.036977 0.194613 F\n0.921506 0.537478 0.694811 F\n",
"nsites": 28,
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"formula_full": "Li2 Ni10 O6 F10",
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"energy": -163.34117583,
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"spacegroup": 160
},
{
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{
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