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{
"id": "mp-1379862",
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"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",
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{
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"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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],
"chemical_system": "Li-Mg-O-Rb",
"density": 3.400828539986457,
"density_atomic": 0.09792922409931631,
"volume": 643.3217518001333,
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"formula_full": "Rb1 Li1 Mg30 O31",
"formula_reduced": "RbLiMg30O31",
"formula_anonymous": "ABC30D31",
"energy": -385.2090440500001,
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"updated_at": "2021-11-28T01:37:57.510000Z",
"spacegroup": 99
},
{
"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,
"density_atomic": 0.12051793001695743,
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"formula_full": "Be1 Cu1 O3",
"formula_reduced": "BeCuO3",
"formula_anonymous": "ABC3",
"energy": -26.79380343,
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"updated_at": "2021-11-28T01:37:49.124000Z",
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},
{
"id": "mp-1228058",
"created_at": "2022-09-04T14:47:10.056627Z",
"structure_string": "Ba3 Mg1 Ta1 Nb1 O9\n1.0\n2.925926 -5.067853 0.000000\n2.925926 5.067853 0.000000\n0.000000 0.000000 7.190773\nBa Mg Ta Nb O\n3 1 1 1 9\ndirect\n0.333333 0.666667 0.000447 Ba\n0.666667 0.333333 0.664770 Ba\n0.000000 0.000000 0.334722 Ba\n0.333333 0.666667 0.498537 Mg\n0.666667 0.333333 0.176537 Ta\n0.000000 0.000000 0.822230 Nb\n0.990173 0.495086 0.324428 O\n0.504914 0.495086 0.324428 O\n0.504914 0.009827 0.324428 O\n0.675273 0.837636 0.675425 O\n0.162364 0.837636 0.675425 O\n0.162364 0.324727 0.675425 O\n0.832196 0.167804 0.001065 O\n0.832196 0.664391 0.001065 O\n0.335609 0.167804 0.001065 O\n",
"nsites": 15,
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"elements": [
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],
"chemical_system": "Ba-Mg-Nb-O-Ta",
"density": 6.650933763286161,
"density_atomic": 0.0703393477965304,
"volume": 213.2519062216824,
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"formula_full": "Ba3 Mg1 Ta1 Nb1 O9",
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"formula_anonymous": "ABCD3E9",
"energy": -123.98278169,
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"spacegroup": 156
},
{
"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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"elements": [
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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",
"formula_reduced": "Tb6IrI10",
"formula_anonymous": "AB6C10",
"energy": -77.52183057,
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"updated_at": "2021-11-28T01:37:53.032000Z",
"spacegroup": 2
},
{
"id": "mp-754742",
"created_at": "2022-09-04T14:47:10.055960Z",
"structure_string": "Li1 Co2 O4\n1.0\n9.458926 -1.407216 0.000000\n9.458926 1.407216 0.000000\n9.249573 0.000000 2.428362\nLi Co O\n1 2 4\ndirect\n0.913351 0.913351 0.913351 Li\n0.497295 0.497295 0.497295 Co\n0.002088 0.002088 0.002088 Co\n0.366537 0.366537 0.366537 O\n0.630987 0.630987 0.630987 O\n0.201784 0.201784 0.201784 O\n0.799458 0.799458 0.799458 O\n",
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],
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"volume": 64.64664874509295,
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"formula_full": "Li1 Co2 O4",
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"spacegroup": 160
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{
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"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",
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],
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"formula_full": "C2 Cl4 F4",
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{
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"created_at": "2022-09-04T14:47:10.053663Z",
"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",
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],
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"volume": 240.76124020549744,
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"formula_full": "Nb3 Ag2 Te1 S6",
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{
"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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{
"id": "mp-26227",
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"structure_string": "Li4 V4 P8 O28\n1.0\n4.139961 4.876613 0.000000\n-4.139961 4.876613 0.000000\n0.000000 4.572945 12.541191\nLi V P O\n4 4 8 28\ndirect\n0.235655 0.017532 0.849907 Li\n0.017532 0.235655 0.349907 Li\n0.982468 0.764345 0.650093 Li\n0.764345 0.982468 0.150093 Li\n0.127527 0.598109 0.140529 V\n0.401891 0.872473 0.359471 V\n0.598109 0.127527 0.640529 V\n0.872473 0.401891 0.859471 V\n0.908150 0.753975 0.362443 P\n0.587640 0.668894 0.570448 P\n0.331106 0.412360 0.929552 P\n0.753975 0.908150 0.862443 P\n0.246025 0.091850 0.137557 P\n0.668894 0.587640 0.070448 P\n0.412360 0.331106 0.429552 P\n0.091850 0.246025 0.637557 P\n0.066195 0.889020 0.380681 O\n0.110980 0.933805 0.119319 O\n0.669334 0.813386 0.625080 O\n0.731215 0.904887 0.312934 O\n0.553829 0.458385 0.858686 O\n0.018796 0.576303 0.301487 O\n0.794226 0.615142 0.476713 O\n0.214496 0.600746 0.981691 O\n0.399254 0.785504 0.518309 O\n0.541615 0.446171 0.641314 O\n0.384858 0.205774 0.023287 O\n0.813386 0.669334 0.125080 O\n0.423697 0.981204 0.198513 O\n0.095113 0.268785 0.187066 O\n0.904887 0.731215 0.812934 O\n0.576303 0.018796 0.801487 O\n0.186614 0.330666 0.874920 O\n0.615142 0.794226 0.976713 O\n0.458385 0.553829 0.358686 O\n0.600746 0.214496 0.481691 O\n0.785504 0.399254 0.018309 O\n0.205774 0.384858 0.523287 O\n0.981204 0.423697 0.698513 O\n0.446171 0.541615 0.141314 O\n0.268785 0.095113 0.687066 O\n0.330666 0.186614 0.374920 O\n0.889020 0.066195 0.880681 O\n0.933805 0.110980 0.619319 O\n",
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},
{
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"created_at": "2022-09-04T14:47:10.044950Z",
"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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"nelements": 5,
"elements": [
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],
"chemical_system": "C-Cu-Li-O-P",
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"density_atomic": 0.08124316040150052,
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{
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"structure_string": "Sm2 Zn1 Ru1\n1.0\n0.000000 3.552597 3.552597\n3.552597 0.000000 3.552597\n3.552597 3.552597 0.000000\nSm Zn Ru\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Sm\n0.750000 0.750000 0.750000 Sm\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Ru\n",
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],
"chemical_system": "Ru-Sm-Zn",
"density": 8.65133585491806,
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"volume": 89.67426584594216,
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"formula_full": "Sm2 Zn1 Ru1",
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"updated_at": "2021-11-28T01:37:48.597000Z",
"spacegroup": 225
}
]
}