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{
"id": "mp-1215410",
"created_at": "2022-09-04T14:40:13.993127Z",
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{
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{
"id": "mp-1333398",
"created_at": "2022-09-04T14:40:14.003790Z",
"structure_string": "Li12 Mn4 V4 P12 O48\n1.0\n8.446027 0.000000 0.000000\n-4.033952 7.991696 0.000000\n-0.112313 -4.560371 13.968896\nLi Mn V P O\n12 4 4 12 48\ndirect\n0.255353 0.520146 0.331906 Li\n0.796021 0.717801 0.132672 Li\n0.295172 0.216418 0.632377 Li\n0.724773 0.390144 0.460327 Li\n0.225400 0.889029 0.961015 Li\n0.757471 0.018404 0.832975 Li\n0.242657 0.981822 0.167785 Li\n0.773697 0.108361 0.038332 Li\n0.275113 0.611372 0.539138 Li\n0.703027 0.781563 0.367823 Li\n0.204363 0.282032 0.868470 Li\n0.743485 0.480703 0.668082 Li\n0.977659 0.631324 0.325735 Mn\n0.221901 0.363779 0.073652 Mn\n0.281138 0.138252 0.424095 Mn\n0.721361 0.863482 0.575986 Mn\n0.478571 0.128377 0.825881 V\n0.781720 0.637834 0.927080 V\n0.521378 0.871722 0.173732 V\n0.024711 0.372214 0.675345 V\n0.085818 0.623894 0.124714 P\n0.022789 0.271896 0.478094 P\n0.519181 0.479600 0.268300 P\n0.022535 0.979579 0.770652 P\n0.587717 0.124978 0.625842 P\n0.521063 0.770978 0.978490 P\n0.481359 0.231742 0.020254 P\n0.416215 0.875896 0.375736 P\n0.971798 0.016564 0.229470 P\n0.477083 0.519473 0.730573 P\n0.979468 0.732943 0.521199 P\n0.916178 0.375042 0.875806 P\n0.258671 0.796700 0.103761 O\n0.067861 0.572133 0.231750 O\n0.614991 0.825166 0.077108 O\n0.117551 0.326374 0.576407 O\n0.473021 0.633990 0.266678 O\n0.091597 0.476963 0.096763 O\n0.183040 0.301274 0.431748 O\n0.713744 0.550996 0.249954 O\n0.220485 0.052345 0.754449 O\n0.499918 0.364946 0.371455 O\n0.387098 0.380600 0.194115 O\n0.762122 0.295901 0.605278 O\n0.927990 0.672124 0.061480 O\n0.430483 0.173281 0.565228 O\n0.100013 0.112382 0.303773 O\n0.572029 0.072056 0.734217 O\n0.929990 0.397181 0.413460 O\n0.427035 0.894958 0.916090 O\n0.991977 0.124651 0.126186 O\n0.615482 0.418050 0.002795 O\n0.114904 0.916939 0.505222 O\n0.979039 0.135265 0.768873 O\n0.323007 0.199702 0.068198 O\n0.407415 0.023233 0.402352 O\n0.594223 0.977688 0.598346 O\n0.681277 0.806107 0.931829 O\n0.015630 0.856878 0.232238 O\n0.885631 0.089647 0.493096 O\n0.387239 0.587526 0.992903 O\n0.999197 0.863033 0.873273 O\n0.575655 0.110205 0.083188 O\n0.071407 0.608272 0.584379 O\n0.430966 0.928144 0.267365 O\n0.895376 0.884028 0.695444 O\n0.578246 0.833398 0.436875 O\n0.074980 0.327890 0.939083 O\n0.247075 0.703097 0.397197 O\n0.606894 0.613567 0.806384 O\n0.495120 0.632613 0.628208 O\n0.775001 0.942437 0.247600 O\n0.279646 0.445732 0.748789 O\n0.820648 0.701789 0.569895 O\n0.906742 0.519920 0.901128 O\n0.522812 0.363719 0.733142 O\n0.879251 0.673667 0.424754 O\n0.385426 0.177050 0.922143 O\n0.933619 0.426390 0.768061 O\n0.742305 0.202635 0.895803 O\n",
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"volume": 942.8736623988027,
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"formula_full": "Li12 Mn4 V4 P12 O48",
"formula_reduced": "Li3MnV(PO4)3",
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"spacegroup": 1
},
{
"id": "mp-1226051",
"created_at": "2022-09-04T14:40:14.005949Z",
"structure_string": "Cr6 C3 N1\n1.0\n1.401306 4.604046 0.000000\n-1.401306 4.604046 0.000000\n0.000000 0.081269 6.913737\nCr C N\n6 3 1\ndirect\n0.598273 0.598273 0.244952 Cr\n0.401727 0.401727 0.755048 Cr\n0.857462 0.857462 0.434077 Cr\n0.142538 0.142538 0.565923 Cr\n0.852593 0.852593 0.075795 Cr\n0.147407 0.147407 0.924205 Cr\n0.500000 0.500000 0.500000 C\n0.247781 0.247781 0.252636 C\n0.752219 0.752219 0.747364 C\n0.500000 0.500000 0.000000 N\n",
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"elements": [
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"formula_full": "Cr6 C3 N1",
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{
"id": "mp-753813",
"created_at": "2022-09-04T14:40:14.006390Z",
"structure_string": "Ca2 Cl4 O12\n1.0\n0.000000 5.705693 6.130461\n3.672488 0.000000 6.130461\n3.672488 5.705693 0.000000\nCa Cl O\n2 4 12\ndirect\n0.001025 0.498975 0.498975 Ca\n0.751025 0.248975 0.248975 Ca\n0.400935 0.637792 0.989912 Cl\n0.612208 0.849065 0.278640 Cl\n0.260088 0.278640 0.849065 Cl\n0.971360 0.989912 0.637792 Cl\n0.365118 0.517214 0.222215 O\n0.186451 0.897270 0.066172 O\n0.616175 0.628854 0.903174 O\n0.621146 0.633825 0.398203 O\n0.027785 0.354547 0.884882 O\n0.352730 0.063549 0.399893 O\n0.183828 0.399893 0.063549 O\n0.732786 0.884882 0.354547 O\n0.346826 0.398203 0.633825 O\n0.851797 0.903174 0.628854 O\n0.850107 0.066172 0.897270 O\n0.895453 0.222215 0.517214 O\n",
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{
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"structure_string": "Li2 Yb1 Sn1\n1.0\n0.000000 3.453121 3.453121\n3.453121 0.000000 3.453121\n3.453121 3.453121 0.000000\nLi Yb Sn\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Li\n0.250000 0.250000 0.250000 Li\n0.500000 0.500000 0.500000 Yb\n0.000000 0.000000 0.000000 Sn\n",
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{
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"structure_string": "Ga1 Fe19 N5\n1.0\n8.360261 0.000000 0.000000\n0.000000 8.360261 0.000000\n0.000000 0.000000 3.795038\nGa Fe N\n1 19 5\ndirect\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.000000 Fe\n0.704643 0.901536 0.000000 Fe\n0.901536 0.295357 0.000000 Fe\n0.098464 0.704643 0.000000 Fe\n0.295357 0.098464 0.000000 Fe\n0.395803 0.300681 0.500000 Fe\n0.604197 0.699319 0.500000 Fe\n0.800659 0.099477 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.199341 0.900523 0.500000 Fe\n0.699319 0.395803 0.500000 Fe\n0.900523 0.800659 0.500000 Fe\n0.099477 0.199341 0.500000 Fe\n0.300681 0.604197 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.198742 0.399983 0.000000 Fe\n0.399983 0.801258 0.000000 Fe\n0.600017 0.198742 0.000000 Fe\n0.801258 0.600017 0.000000 Fe\n0.500000 0.500000 0.500000 N\n0.701181 0.900844 0.500000 N\n0.900844 0.298819 0.500000 N\n0.099156 0.701181 0.500000 N\n0.298819 0.099156 0.500000 N\n",
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{
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],
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"formula_full": "Li1 Al1 Si2 O6",
"formula_reduced": "LiAl(SiO3)2",
"formula_anonymous": "ABC2D6",
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{
"id": "mp-1175061",
"created_at": "2022-09-04T14:40:14.019953Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n2.983731 0.000000 0.000000\n0.068471 5.070091 0.000000\n0.415846 0.579096 14.362160\nLi Mn Co O\n7 2 3 12\ndirect\n0.003897 0.339182 0.172147 Li\n0.509223 0.185432 0.334626 Li\n0.991913 0.996096 0.500584 Li\n0.497109 0.833073 0.665514 Li\n0.999068 0.667725 0.832204 Li\n0.495893 0.493619 0.996988 Li\n0.988300 0.650679 0.331709 Li\n0.004718 0.004901 0.000124 Mn\n0.507057 0.825701 0.173458 Mn\n0.496381 0.503181 0.493134 Co\n0.995843 0.337677 0.664059 Co\n0.496067 0.170302 0.830501 Co\n0.544653 0.145584 0.083304 O\n0.992550 0.976605 0.241500 O\n0.499057 0.797188 0.428204 O\n0.034262 0.645749 0.583244 O\n0.493788 0.482906 0.750337 O\n0.987583 0.319027 0.915302 O\n0.494366 0.517383 0.244229 O\n0.968685 0.338457 0.424239 O\n0.506732 0.199731 0.581264 O\n0.005169 0.020924 0.747482 O\n0.465277 0.852715 0.914952 O\n0.022409 0.696162 0.090894 O\n",
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{
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"structure_string": "Ce1 Zr1 O4\n1.0\n6.164669 -1.888405 0.000000\n6.164669 1.888405 0.000000\n5.586200 0.000000 3.219253\nCe Zr O\n1 1 4\ndirect\n0.500000 0.500000 0.500000 Ce\n0.000000 0.000000 0.000000 Zr\n0.370306 0.370306 0.370306 O\n0.879284 0.879284 0.879284 O\n0.629694 0.629694 0.629694 O\n0.120716 0.120716 0.120716 O\n",
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{
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"structure_string": "Eu1 Ga4 Au3\n1.0\n4.410928 0.000000 0.000000\n0.000000 4.410928 0.000000\n0.000000 0.000000 8.720485\nEu Ga Au\n1 4 3\ndirect\n0.000000 0.000000 0.500000 Eu\n0.000000 0.500000 0.175368 Ga\n0.000000 0.500000 0.824632 Ga\n0.500000 0.000000 0.175368 Ga\n0.500000 0.000000 0.824632 Ga\n0.500000 0.500000 0.342106 Au\n0.500000 0.500000 0.657894 Au\n0.000000 0.000000 0.000000 Au\n",
"nsites": 8,
"nelements": 3,
"elements": [
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"Ga",
"Au"
],
"chemical_system": "Au-Eu-Ga",
"density": 9.999898516082938,
"density_atomic": 0.047150837373597446,
"volume": 169.66824865934777,
"volume_molar": 12.772075949115921,
"formula_full": "Eu1 Ga4 Au3",
"formula_reduced": "EuGa4Au3",
"formula_anonymous": "AB3C4",
"energy": -35.94815182,
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"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -35.94815182,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 6.8788774,
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"updated_at": "2021-11-28T01:34:49.321000Z",
"spacegroup": 123
},
{
"id": "mp-766687",
"created_at": "2022-09-04T14:40:12.336548Z",
"structure_string": "Li8 Si16 Ni4 O40\n1.0\n7.017415 0.000000 0.000000\n0.000000 9.487700 0.000000\n0.000000 0.000000 14.211234\nLi Si Ni O\n8 16 4 40\ndirect\n0.657746 0.088910 0.830695 Li\n0.063711 0.156854 0.538670 Li\n0.563711 0.343146 0.461330 Li\n0.157746 0.411090 0.169305 Li\n0.342254 0.588910 0.669305 Li\n0.936289 0.656854 0.961330 Li\n0.436289 0.843146 0.038670 Li\n0.842254 0.911090 0.330695 Li\n0.464256 0.028865 0.566600 Si\n0.244570 0.062185 0.898783 Si\n0.314051 0.097309 0.216832 Si\n0.740274 0.135183 0.177026 Si\n0.240274 0.364817 0.822974 Si\n0.814051 0.402691 0.783168 Si\n0.744570 0.437815 0.101217 Si\n0.964256 0.471135 0.433400 Si\n0.535744 0.528865 0.933400 Si\n0.755430 0.562185 0.601217 Si\n0.685949 0.597309 0.283168 Si\n0.259726 0.635183 0.322974 Si\n0.759726 0.864817 0.677026 Si\n0.185949 0.902691 0.716832 Si\n0.255430 0.937815 0.398783 Si\n0.035744 0.971135 0.066600 Si\n0.007784 0.197867 0.348429 Ni\n0.507784 0.302133 0.651571 Ni\n0.992216 0.697867 0.151571 Ni\n0.492216 0.802133 0.848429 Ni\n0.124971 0.989294 0.812132 O\n0.202402 0.980340 0.149271 O\n0.073409 0.032404 0.429445 O\n0.824876 0.010330 0.107749 O\n0.090443 0.084840 0.984315 O\n0.509298 0.136670 0.160220 O\n0.798828 0.103287 0.284566 O\n0.461192 0.192044 0.533380 O\n0.325088 0.214756 0.862972 O\n0.185467 0.233787 0.241004 O\n0.685467 0.266213 0.758996 O\n0.825088 0.285244 0.137028 O\n0.961192 0.307956 0.466620 O\n0.298828 0.396713 0.715434 O\n0.009298 0.363330 0.839780 O\n0.590443 0.415160 0.015685 O\n0.324876 0.489670 0.892251 O\n0.573409 0.467596 0.570555 O\n0.702402 0.519660 0.850729 O\n0.624971 0.510706 0.187868 O\n0.875029 0.489294 0.687868 O\n0.797598 0.480340 0.350729 O\n0.926591 0.532404 0.070555 O\n0.175124 0.510330 0.392251 O\n0.909557 0.584840 0.515685 O\n0.490702 0.636670 0.339780 O\n0.201172 0.603287 0.215434 O\n0.538808 0.692044 0.966620 O\n0.674912 0.714756 0.637028 O\n0.814533 0.733787 0.258996 O\n0.314533 0.766213 0.741004 O\n0.174912 0.785244 0.362972 O\n0.038808 0.807956 0.033380 O\n0.701172 0.896713 0.784566 O\n0.990702 0.863330 0.660220 O\n0.409557 0.915160 0.484315 O\n0.675124 0.989670 0.607749 O\n0.426591 0.967596 0.929445 O\n0.297598 0.019660 0.649271 O\n0.375029 0.010706 0.312132 O\n",
"nsites": 68,
"nelements": 4,
"elements": [
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"Ni",
"O"
],
"chemical_system": "Li-Ni-O-Si",
"density": 2.4212896321647186,
"density_atomic": 0.07186857228879086,
"volume": 946.1715717233716,
"volume_molar": 8.37937998239497,
"formula_full": "Li8 Si16 Ni4 O40",
"formula_reduced": "Li2Si4NiO10",
"formula_anonymous": "AB2C4D10",
"energy": -514.18191659,
"energy_per_atom": -7.561498773382353,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -476.53791659,
"band_gap": 3.7573,
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"is_magnetic": true,
"total_magnetization": 8.0000337,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.253000Z",
"spacegroup": 19
}
]
}