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{
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{
"id": "mp-1188508",
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{
"id": "mp-1223936",
"created_at": "2022-09-04T14:40:15.314284Z",
"structure_string": "Hg1 Au3\n1.0\n1.529664 -2.649456 0.000000\n1.529664 2.649456 0.000000\n0.000000 0.000000 9.599683\nHg Au\n1 3\ndirect\n0.333333 0.666667 0.000000 Hg\n0.333333 0.666667 0.500000 Au\n0.000000 0.000000 0.259134 Au\n0.000000 0.000000 0.740866 Au\n",
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"elements": [
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},
{
"id": "mp-772673",
"created_at": "2022-09-04T14:40:15.314919Z",
"structure_string": "Li4 Ni4 P4 O16\n1.0\n0.000100 0.000231 4.909774\n7.945249 0.000000 0.000161\n0.000000 8.939157 0.000430\nLi Ni P O\n4 4 4 16\ndirect\n0.933058 0.051213 0.613943 Li\n0.433044 0.448775 0.113957 Li\n0.933064 0.551330 0.886081 Li\n0.433067 0.948653 0.386068 Li\n0.998025 0.666573 0.474254 Ni\n0.497851 0.833533 0.974223 Ni\n0.998017 0.166664 0.025726 Ni\n0.498065 0.333328 0.525727 Ni\n0.562400 0.222834 0.857273 P\n0.062430 0.277161 0.357286 P\n0.562337 0.722749 0.642730 P\n0.062284 0.777237 0.142719 P\n0.669951 0.056139 0.931375 O\n0.169983 0.443850 0.431388 O\n0.669986 0.556050 0.568683 O\n0.169918 0.943950 0.068681 O\n0.204043 0.138724 0.456569 O\n0.704006 0.361252 0.956570 O\n0.204040 0.638864 0.043403 O\n0.704038 0.861143 0.543412 O\n0.251191 0.240782 0.859629 O\n0.751221 0.259208 0.359643 O\n0.251103 0.740692 0.640358 O\n0.751072 0.759312 0.140317 O\n0.673512 0.220441 0.695280 O\n0.173506 0.279546 0.195281 O\n0.673393 0.720460 0.804722 O\n0.173394 0.779536 0.304703 O\n",
"nsites": 28,
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"elements": [
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"P",
"O"
],
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"density": 3.059177195832241,
"density_atomic": 0.08029573050196828,
"volume": 348.71094421780793,
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"formula_full": "Li4 Ni4 P4 O16",
"formula_reduced": "LiNiPO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 33
},
{
"id": "mp-21008",
"created_at": "2022-09-04T14:40:33.032846Z",
"structure_string": "Ni3 Ge1\n1.0\n3.579066 0.000000 0.000000\n0.000000 3.579066 0.000000\n0.000000 0.000000 3.579066\nNi Ge\n3 1\ndirect\n0.500000 0.000000 0.500000 Ni\n0.000000 0.500000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n0.000000 0.000000 0.000000 Ge\n",
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"density": 9.008469954937542,
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"formula_full": "Ni3 Ge1",
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"energy": -23.1226922,
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},
{
"id": "mp-850257",
"created_at": "2022-09-04T14:40:15.310990Z",
"structure_string": "Li6 V4 P8 H4 O32\n1.0\n4.872023 -8.077372 -0.017644\n4.872622 8.077711 -0.033448\n2.968863 -0.006992 7.294486\nLi V P H O\n6 4 8 4 32\ndirect\n0.462799 0.093803 0.353243 Li\n0.046273 0.413196 0.653748 Li\n0.336620 0.207849 0.852057 Li\n0.656629 0.791624 0.155552 Li\n0.956515 0.593112 0.345413 Li\n0.838433 0.702673 0.844058 Li\n0.252029 0.254426 0.488199 V\n0.500703 0.999866 0.997355 V\n0.999185 0.493568 0.003814 V\n0.745958 0.751945 0.500672 V\n0.259251 0.606728 0.269318 P\n0.757442 0.108880 0.265428 P\n0.645053 0.495088 0.229695 P\n0.143527 0.992263 0.233041 P\n0.356600 0.508600 0.760220 P\n0.856376 0.013959 0.764379 P\n0.740437 0.392770 0.733550 P\n0.239703 0.894454 0.739725 P\n0.746796 0.252808 0.497166 H\n0.258134 0.764855 0.516907 H\n0.481355 0.490154 0.982352 H\n0.988433 0.999003 0.993072 H\n0.123180 0.061598 0.054686 O\n0.165245 0.113007 0.354726 O\n0.014206 0.189897 0.645024 O\n0.239545 0.060273 0.687514 O\n0.625556 0.081763 0.153747 O\n0.132834 0.582442 0.164430 O\n0.278578 0.450525 0.318703 O\n0.486039 0.314964 0.349893 O\n0.680282 0.137541 0.436897 O\n0.186112 0.629717 0.447647 O\n0.330694 0.376744 0.652399 O\n0.194567 0.512855 0.808003 O\n0.697957 0.026315 0.821320 O\n0.624384 0.567737 0.050891 O\n0.930468 0.259974 0.140571 O\n0.436847 0.764711 0.145108 O\n0.561116 0.235234 0.851329 O\n0.063508 0.737426 0.851615 O\n0.378637 0.425563 0.937145 O\n0.807043 0.487266 0.190834 O\n0.309500 0.988345 0.190959 O\n0.660912 0.617962 0.339682 O\n0.813192 0.370777 0.552028 O\n0.315021 0.875907 0.556588 O\n0.511518 0.681345 0.644103 O\n0.736799 0.556422 0.687898 O\n0.866194 0.410492 0.838523 O\n0.359826 0.914385 0.857850 O\n0.760144 0.945109 0.309423 O\n0.988085 0.816317 0.353670 O\n0.833594 0.884091 0.665161 O\n0.879503 0.938660 0.946532 O\n",
"nsites": 54,
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"elements": [
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"H",
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],
"chemical_system": "H-Li-O-P-V",
"density": 2.912509646884648,
"density_atomic": 0.09384874861357155,
"volume": 575.3939269062455,
"volume_molar": 6.41685781533067,
"formula_full": "Li6 V4 P8 H4 O32",
"formula_reduced": "Li3V2P4(HO8)2",
"formula_anonymous": "A2B2C3D4E16",
"energy": -399.75376202,
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"updated_at": "2021-11-28T01:34:49.937000Z",
"spacegroup": 1
},
{
"id": "mp-777568",
"created_at": "2022-09-04T14:40:15.349901Z",
"structure_string": "Li6 Mn12 P12 O48\n1.0\n8.702661 0.000000 0.000000\n-2.335105 8.744171 0.000000\n-2.036238 -3.854022 11.750664\nLi Mn P O\n6 12 12 48\ndirect\n0.998052 0.871660 0.882635 Li\n0.502556 0.493422 0.981089 Li\n0.007031 0.615502 0.598676 Li\n0.495451 0.004670 0.519714 Li\n0.503400 0.751993 0.250544 Li\n0.987949 0.141443 0.136702 Li\n0.619150 0.893249 0.958730 Mn\n0.279694 0.477125 0.758008 Mn\n0.938079 0.487498 0.871866 Mn\n0.059866 0.011879 0.626062 Mn\n0.375828 0.602733 0.538280 Mn\n0.718380 0.018685 0.740291 Mn\n0.276479 0.993717 0.264741 Mn\n0.614568 0.396078 0.463291 Mn\n0.936188 0.989916 0.368174 Mn\n0.064493 0.516561 0.133011 Mn\n0.732561 0.506259 0.241084 Mn\n0.383798 0.101427 0.034829 Mn\n0.120619 0.233456 0.892424 P\n0.333012 0.869570 0.744081 P\n0.711546 0.277360 0.980529 P\n0.665363 0.630367 0.755473 P\n0.124849 0.739908 0.394392 P\n0.288409 0.222778 0.520233 P\n0.711388 0.771665 0.478141 P\n0.875189 0.265898 0.608397 P\n0.342797 0.379216 0.248644 P\n0.288143 0.728025 0.021180 P\n0.655121 0.115815 0.246361 P\n0.880546 0.767894 0.109112 P\n0.036816 0.355620 0.952851 O\n0.390978 0.931177 0.875879 O\n0.164910 0.635014 0.903461 O\n0.159288 0.131163 0.970531 O\n0.155336 0.882005 0.707800 O\n0.539721 0.279241 0.001400 O\n0.275138 0.331577 0.868245 O\n0.457934 0.957805 0.689831 O\n0.006053 0.386167 0.716100 O\n0.693060 0.815600 0.799152 O\n0.307862 0.685275 0.702204 O\n0.542926 0.543201 0.811208 O\n0.733279 0.366647 0.891094 O\n0.036349 0.862335 0.448899 O\n0.729871 0.110260 0.929800 O\n0.843525 0.618519 0.792544 O\n0.163687 0.656872 0.483143 O\n0.274105 0.390953 0.572492 O\n0.834295 0.865313 0.596319 O\n0.606428 0.570205 0.624080 O\n0.265594 0.135346 0.611242 O\n0.540391 0.771298 0.494406 O\n0.279188 0.833133 0.366016 O\n0.010707 0.892038 0.215923 O\n0.991907 0.111962 0.784142 O\n0.723080 0.165122 0.634459 O\n0.460393 0.220319 0.499825 O\n0.730219 0.849962 0.381218 O\n0.394914 0.428175 0.381963 O\n0.168081 0.135152 0.400193 O\n0.734460 0.602374 0.433674 O\n0.831224 0.370506 0.535149 O\n0.165359 0.386193 0.207453 O\n0.265708 0.897662 0.065806 O\n0.959182 0.146109 0.545231 O\n0.270333 0.650501 0.118798 O\n0.471510 0.489412 0.208545 O\n0.669294 0.294752 0.299201 O\n0.324753 0.197570 0.199718 O\n0.999050 0.614952 0.286331 O\n0.530535 0.003907 0.288135 O\n0.727476 0.673837 0.137680 O\n0.458592 0.725661 0.005190 O\n0.828158 0.094893 0.271036 O\n0.846239 0.864812 0.027251 O\n0.834984 0.362416 0.100819 O\n0.596849 0.070582 0.112713 O\n0.964289 0.643373 0.051419 O\n",
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"volume": 894.1968110607579,
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"formula_full": "Li6 Mn12 P12 O48",
"formula_reduced": "LiMn2(PO4)2",
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{
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"created_at": "2022-09-04T14:40:15.354460Z",
"structure_string": "P8 Ru2\n1.0\n4.701934 0.000000 0.000000\n0.000000 4.720141 0.000000\n0.000000 1.174139 7.056648\nP Ru\n8 2\ndirect\n0.191723 0.215006 0.251041 P\n0.691723 0.784994 0.248959 P\n0.808277 0.784994 0.748959 P\n0.308277 0.215006 0.751041 P\n0.649778 0.378723 0.911516 P\n0.149778 0.621277 0.588484 P\n0.350222 0.621277 0.088484 P\n0.850222 0.378723 0.411516 P\n0.500000 0.000000 0.500000 Ru\n0.000000 0.000000 0.000000 Ru\n",
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"volume": 156.61377406707018,
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"formula_full": "P8 Ru2",
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{
"id": "mp-976424",
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"structure_string": "Li1 La3\n1.0\n5.116069 0.000000 0.000000\n0.000000 5.116069 0.000000\n0.000000 0.000000 5.116069\nLi La\n1 3\ndirect\n0.500000 0.500000 0.500000 Li\n0.500000 0.000000 0.000000 La\n0.000000 0.500000 0.000000 La\n0.000000 0.000000 0.500000 La\n",
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{
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{
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"structure_string": "Cs1 Ti1 S2\n1.0\n-1.865076 -3.230407 0.000000\n1.865076 -3.230407 0.000000\n0.000000 -2.153605 7.964775\nCs Ti S\n1 1 2\ndirect\n0.833160 0.833160 0.500520 Cs\n0.002479 0.002479 0.992564 Ti\n0.612537 0.612537 0.162388 S\n0.391824 0.391824 0.824529 S\n",
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},
{
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}