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{
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{
"id": "mp-25466",
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"structure_string": "Li2 Cu2 P2 C2 O14\n1.0\n6.412109 0.000000 0.000000\n0.000000 5.001830 0.000000\n0.000000 0.511542 8.443180\nLi Cu P C O\n2 2 2 2 14\ndirect\n0.013295 0.219462 0.248262 Li\n0.513295 0.780538 0.751738 Li\n0.745874 0.792295 0.338926 Cu\n0.245874 0.207705 0.661074 Cu\n0.253010 0.718948 0.424781 P\n0.753010 0.281052 0.575219 P\n0.746873 0.725076 0.060499 C\n0.246873 0.274924 0.939501 C\n0.566664 0.175753 0.677150 O\n0.751752 0.958297 0.122632 O\n0.263929 0.468536 0.828536 O\n0.763929 0.531464 0.171464 O\n0.436528 0.788708 0.312688 O\n0.769864 0.154981 0.413208 O\n0.936528 0.211292 0.687312 O\n0.269864 0.845019 0.586792 O\n0.066664 0.824247 0.322850 O\n0.231946 0.408772 0.460628 O\n0.723466 0.692153 0.917749 O\n0.223466 0.307847 0.082251 O\n0.731946 0.591228 0.539372 O\n0.251752 0.041703 0.877368 O\n",
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{
"id": "mp-1220648",
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"structure_string": "Nb3 Ag2 Te1 S6\n1.0\n2.890457 -5.016478 0.000000\n2.890457 5.016478 0.000000\n0.000000 0.000000 8.302161\nNb Ag Te S\n3 2 1 6\ndirect\n0.695376 0.034178 0.500000 Nb\n0.034178 0.695376 0.500000 Nb\n0.371883 0.371883 0.500000 Nb\n0.351291 0.667057 0.000000 Ag\n0.667057 0.351291 0.000000 Ag\n0.035494 0.035494 0.000000 Te\n0.699806 0.366847 0.691823 S\n0.366847 0.699806 0.308177 S\n0.699806 0.366847 0.308177 S\n0.366847 0.699806 0.691823 S\n0.034158 0.034158 0.316758 S\n0.034158 0.034158 0.683242 S\n",
"nsites": 12,
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"volume_molar": 12.082483983913974,
"formula_full": "Nb3 Ag2 Te1 S6",
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"formula_anonymous": "AB2C3D6",
"energy": -77.11769383,
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"updated_at": "2021-11-28T01:37:55.030000Z",
"spacegroup": 38
},
{
"id": "mp-22966",
"created_at": "2022-09-04T14:47:10.054844Z",
"structure_string": "C2 Cl4 F4\n1.0\n0.000000 5.303625 7.962666\n2.675866 0.000000 7.962666\n2.675866 5.303625 0.000000\nC Cl F\n2 4 4\ndirect\n0.996537 0.003463 0.003463 C\n0.246537 0.253463 0.253463 C\n0.905727 0.023906 0.348927 Cl\n0.721441 0.348927 0.023906 Cl\n0.901073 0.528559 0.344273 Cl\n0.226094 0.344273 0.528559 Cl\n0.250886 0.876093 0.828412 F\n0.044609 0.828412 0.876093 F\n0.421588 0.205391 0.999114 F\n0.373907 0.999114 0.205391 F\n",
"nsites": 10,
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"elements": [
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"Cl",
"F"
],
"chemical_system": "C-Cl-F",
"density": 1.7767578514511633,
"density_atomic": 0.044246032557251715,
"volume": 226.00896446614956,
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"formula_full": "C2 Cl4 F4",
"formula_reduced": "C(ClF)2",
"formula_anonymous": "AB2C2",
"energy": -47.471623750000006,
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"updated_at": "2021-11-28T01:37:52.806000Z",
"spacegroup": 43
},
{
"id": "mp-1183426",
"created_at": "2022-09-04T14:47:10.058809Z",
"structure_string": "Be1 Cu1 O3\n1.0\n3.461833 0.000000 0.000000\n0.000000 3.461833 0.000000\n0.000000 0.000000 3.461833\nBe Cu O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Be\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
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"elements": [
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],
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"density": 4.825262704072896,
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"formula_full": "Be1 Cu1 O3",
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"spacegroup": 221
},
{
"id": "mp-1040122",
"created_at": "2022-09-04T14:47:10.059596Z",
"structure_string": "Rb1 Li1 Mg30 O31\n1.0\n8.644601 0.000000 0.000000\n0.000000 8.644601 0.000000\n0.000000 0.000000 8.608715\nRb Li Mg O\n1 1 30 31\ndirect\n0.500000 0.500000 0.997584 Rb\n0.000000 0.000000 0.976654 Li\n0.500000 0.000000 0.995132 Mg\n0.000000 0.500000 0.995132 Mg\n0.000000 0.000000 0.521205 Mg\n0.500000 0.000000 0.502558 Mg\n0.000000 0.500000 0.502558 Mg\n0.500000 0.500000 0.499855 Mg\n0.243518 0.243518 0.000972 Mg\n0.756482 0.243518 0.000972 Mg\n0.243518 0.756482 0.000972 Mg\n0.756482 0.756482 0.000972 Mg\n0.249094 0.249094 0.499636 Mg\n0.750906 0.249094 0.499636 Mg\n0.249094 0.750906 0.499636 Mg\n0.750906 0.750906 0.499636 Mg\n0.271586 0.000000 0.245871 Mg\n0.728414 0.000000 0.245871 Mg\n0.250066 0.500000 0.251317 Mg\n0.749934 0.500000 0.251317 Mg\n0.248260 0.000000 0.756761 Mg\n0.751740 0.000000 0.756761 Mg\n0.248046 0.500000 0.748028 Mg\n0.751954 0.500000 0.748028 Mg\n0.000000 0.271586 0.245871 Mg\n0.500000 0.250066 0.251317 Mg\n0.000000 0.728414 0.245871 Mg\n0.500000 0.749934 0.251317 Mg\n0.000000 0.248260 0.756761 Mg\n0.500000 0.248046 0.748028 Mg\n0.000000 0.751740 0.756761 Mg\n0.500000 0.751954 0.748028 Mg\n0.500000 0.000000 0.258443 O\n0.000000 0.500000 0.258443 O\n0.500000 0.500000 0.278223 O\n0.000000 0.000000 0.749121 O\n0.500000 0.000000 0.743543 O\n0.000000 0.500000 0.743543 O\n0.500000 0.500000 0.720048 O\n0.245088 0.245088 0.250461 O\n0.754912 0.245088 0.250461 O\n0.245088 0.754912 0.250461 O\n0.754912 0.754912 0.250461 O\n0.248551 0.248551 0.749792 O\n0.751449 0.248551 0.749792 O\n0.248551 0.751449 0.749792 O\n0.751449 0.751449 0.749792 O\n0.246550 0.000000 0.005801 O\n0.753450 0.000000 0.005801 O\n0.220904 0.500000 0.002716 O\n0.779096 0.500000 0.002716 O\n0.241686 0.000000 0.492101 O\n0.758314 0.000000 0.492101 O\n0.243069 0.500000 0.498533 O\n0.756931 0.500000 0.498533 O\n0.000000 0.246550 0.005801 O\n0.500000 0.220904 0.002716 O\n0.000000 0.753450 0.005801 O\n0.500000 0.779096 0.002716 O\n0.000000 0.241686 0.492101 O\n0.500000 0.243069 0.498533 O\n0.000000 0.758314 0.492101 O\n0.500000 0.756931 0.498533 O\n",
"nsites": 63,
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"elements": [
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"Li",
"Mg",
"O"
],
"chemical_system": "Li-Mg-O-Rb",
"density": 3.400828539986457,
"density_atomic": 0.09792922409931631,
"volume": 643.3217518001333,
"volume_molar": 6.149482767159025,
"formula_full": "Rb1 Li1 Mg30 O31",
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"energy": -385.2090440500001,
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"updated_at": "2021-11-28T01:37:57.510000Z",
"spacegroup": 99
},
{
"id": "mp-1379862",
"created_at": "2022-09-04T14:47:10.063522Z",
"structure_string": "Mg2 Cu2 P4 O14\n1.0\n6.205773 0.000000 0.000000\n1.014977 6.233880 0.000000\n1.220979 2.427584 6.469350\nMg Cu P O\n2 2 4 14\ndirect\n0.894535 0.281411 0.160942 Mg\n0.105465 0.718589 0.839058 Mg\n0.679165 0.095207 0.783126 Cu\n0.320835 0.904793 0.216874 Cu\n0.172127 0.229991 0.749333 P\n0.827873 0.770009 0.250667 P\n0.623850 0.632769 0.694876 P\n0.376150 0.367231 0.305124 P\n0.765122 0.607210 0.481829 O\n0.234878 0.392790 0.518171 O\n0.004141 0.069034 0.755802 O\n0.995859 0.930966 0.244198 O\n0.608715 0.268719 0.350909 O\n0.391285 0.731281 0.649091 O\n0.357177 0.616126 0.152822 O\n0.642823 0.383874 0.847178 O\n0.926052 0.608958 0.133013 O\n0.073948 0.391042 0.866987 O\n0.629802 0.930039 0.163153 O\n0.370198 0.069961 0.836847 O\n0.244103 0.214992 0.249332 O\n0.755897 0.785008 0.750668 O\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "Cu-Mg-O-P",
"density": 3.4739562777499646,
"density_atomic": 0.08790381214116104,
"volume": 250.27355997565982,
"volume_molar": 6.850830030362389,
"formula_full": "Mg2 Cu2 P4 O14",
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{
"id": "mp-1224822",
"created_at": "2022-09-04T14:47:10.065233Z",
"structure_string": "Ga4 Se2 S2\n1.0\n-1.863577 -3.227904 0.000020\n-1.863577 3.227904 -0.000020\n0.000000 0.000104 -16.273494\nGa Se S\n4 2 2\ndirect\n0.666662 0.333338 0.677263 Ga\n0.333338 0.666662 0.322737 Ga\n0.333329 0.666671 0.170774 Ga\n0.666671 0.333329 0.829226 Ga\n0.333335 0.666665 0.603020 Se\n0.666665 0.333335 0.396980 Se\n0.666657 0.333343 0.107358 S\n0.333343 0.666657 0.892642 S\n",
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"formula_full": "Ga4 Se2 S2",
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"spacegroup": 164
},
{
"id": "mp-1027919",
"created_at": "2022-09-04T14:47:10.050958Z",
"structure_string": "Mg14 Zr1 Ti1\n1.0\n6.408422 0.000000 -0.000000\n-3.204211 5.549855 -0.000000\n0.000000 0.000000 10.111831\nMg Zr Ti\n14 1 1\ndirect\n0.171177 0.835588 0.125000 Mg\n0.168426 0.834212 0.625000 Mg\n0.664412 0.328823 0.125000 Mg\n0.665788 0.331574 0.625000 Mg\n0.664412 0.835588 0.125000 Mg\n0.665788 0.834212 0.625000 Mg\n0.330513 0.169487 0.376662 Mg\n0.330513 0.169487 0.873338 Mg\n0.330513 0.661027 0.376662 Mg\n0.330513 0.661027 0.873338 Mg\n0.838973 0.169487 0.376662 Mg\n0.838973 0.169487 0.873338 Mg\n0.833333 0.666667 0.373899 Mg\n0.833333 0.666667 0.876101 Mg\n0.166667 0.333333 0.125000 Zr\n0.166667 0.333333 0.625000 Ti\n",
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"elements": [
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"spacegroup": 187
},
{
"id": "mp-1105727",
"created_at": "2022-09-04T14:47:10.056169Z",
"structure_string": "Tb6 Ir1 I10\n1.0\n7.760418 0.000000 0.000000\n-1.205712 9.640742 0.000000\n-2.510483 -3.269793 8.823956\nTb Ir I\n6 1 10\ndirect\n0.646668 0.832435 0.871605 Tb\n0.353332 0.167565 0.128395 Tb\n0.027179 0.913362 0.712886 Tb\n0.972821 0.086638 0.287114 Tb\n0.113437 0.758563 0.039241 Tb\n0.886563 0.241437 0.960759 Tb\n0.000000 0.000000 0.000000 Ir\n0.640565 0.725058 0.542337 I\n0.359435 0.274942 0.457663 I\n0.211673 0.647204 0.736208 I\n0.788327 0.352796 0.263792 I\n0.452624 0.092267 0.815143 I\n0.547376 0.907733 0.184857 I\n0.263615 0.464146 0.089463 I\n0.736385 0.535854 0.910537 I\n0.086364 0.818976 0.371732 I\n0.913636 0.181024 0.628268 I\n",
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],
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"density": 6.073986714552852,
"density_atomic": 0.02575075770623867,
"volume": 660.1747487951155,
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"formula_full": "Tb6 Ir1 I10",
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{
"id": "mp-1290397",
"created_at": "2022-09-04T14:47:10.077530Z",
"structure_string": "Li8 Ti4 Fe4 O16\n1.0\n3.051412 2.984223 4.190513\n-6.034774 0.025681 0.101383\n3.070494 -9.073111 4.222021\nLi Ti Fe O\n8 4 4 16\ndirect\n0.746678 0.993171 0.248627 Li\n0.246056 0.992823 0.748488 Li\n0.996205 0.494443 0.500034 Li\n0.500197 0.498403 0.000960 Li\n0.244363 0.490153 0.251383 Li\n0.744743 0.491464 0.750611 Li\n0.746633 0.491313 0.250583 Li\n0.245751 0.490280 0.751359 Li\n0.479087 0.981296 0.489047 Ti\n0.016323 0.009302 0.008450 Ti\n0.991612 0.006391 0.508553 Ti\n0.503420 0.983921 0.988990 Ti\n0.746293 0.993100 0.748575 Fe\n0.998802 0.497284 0.999957 Fe\n0.246463 0.992783 0.248488 Fe\n0.496992 0.494040 0.499724 Fe\n0.121603 0.216627 0.381053 O\n0.614792 0.231051 0.887290 O\n0.615612 0.226378 0.386629 O\n0.095917 0.216544 0.880261 O\n0.878296 0.764795 0.111178 O\n0.398243 0.772869 0.616938 O\n0.373623 0.772891 0.116089 O\n0.882355 0.760482 0.610658 O\n0.638825 0.773977 0.385157 O\n0.137233 0.776727 0.885304 O\n0.357021 0.233980 0.112815 O\n0.875963 0.231546 0.612528 O\n0.137534 0.754974 0.385020 O\n0.618221 0.757234 0.885322 O\n0.855627 0.215889 0.113045 O\n0.358053 0.213098 0.612890 O\n",
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],
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"density_atomic": 0.10348646308014366,
"volume": 309.21918720149944,
"volume_molar": 5.819254596938189,
"formula_full": "Li8 Ti4 Fe4 O16",
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"formula_anonymous": "ABC2D4",
"energy": -241.89091453,
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{
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]
}