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{
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{
"id": "mp-1245737",
"created_at": "2022-09-04T14:40:15.272292Z",
"structure_string": "Na2 Cr2 N2\n1.0\n3.108438 0.000000 0.000000\n-1.554218 2.690451 0.000000\n0.000000 0.000000 10.499226\nNa Cr N\n2 2 2\ndirect\n0.665947 0.331893 0.758520 Na\n0.334053 0.668107 0.258520 Na\n0.000508 0.001017 0.517795 Cr\n0.999492 0.998983 0.017795 Cr\n0.333947 0.667895 0.568325 N\n0.666053 0.332105 0.068325 N\n",
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{
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"created_at": "2022-09-04T14:40:15.275877Z",
"structure_string": "Ti2 Al2 W4 O16\n1.0\n5.579988 0.000000 0.000000\n0.000000 5.082256 0.000000\n0.000000 4.958139 9.243660\nTi Al W O\n2 2 4 16\ndirect\n0.364877 0.500000 0.750000 Ti\n0.635123 0.500000 0.250000 Ti\n0.657104 0.000000 0.750000 Al\n0.342896 0.000000 0.250000 Al\n0.154757 0.242891 0.501671 W\n0.154757 0.757109 0.998329 W\n0.845243 0.757109 0.498329 W\n0.845243 0.242891 0.001671 W\n0.387142 0.725452 0.863251 O\n0.387142 0.274548 0.636749 O\n0.612858 0.274548 0.136749 O\n0.612858 0.725452 0.363251 O\n0.869451 0.220237 0.379001 O\n0.869451 0.779763 0.120999 O\n0.130549 0.779763 0.620999 O\n0.130549 0.220237 0.879001 O\n0.628572 0.211985 0.856057 O\n0.628572 0.788015 0.643943 O\n0.371428 0.788015 0.143943 O\n0.371428 0.211985 0.356057 O\n0.875376 0.705257 0.884470 O\n0.124624 0.294743 0.115530 O\n0.875376 0.294743 0.615530 O\n0.124624 0.705257 0.384470 O\n",
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"formula_full": "Ti2 Al2 W4 O16",
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"updated_at": "2021-11-28T01:34:55.466000Z",
"spacegroup": 13
},
{
"id": "mp-768544",
"created_at": "2022-09-04T14:40:15.301619Z",
"structure_string": "Li2 Mn2 V2 P6 O24\n1.0\n8.272030 0.000000 0.000000\n-4.023994 -7.245403 0.000000\n-3.978473 2.144383 -7.612854\nLi Mn V P O\n2 2 2 6 24\ndirect\n0.947213 0.260452 0.876494 Li\n0.052787 0.739548 0.123506 Li\n0.289468 0.153120 0.434018 Mn\n0.710532 0.846880 0.565982 Mn\n0.309342 0.656534 0.947650 V\n0.690658 0.343466 0.052350 V\n0.220130 0.260452 0.751679 P\n0.501866 0.971472 0.745601 P\n0.793796 0.544584 0.752602 P\n0.206204 0.455416 0.247398 P\n0.498134 0.028528 0.254399 P\n0.779870 0.739548 0.248321 P\n0.397338 0.231749 0.894798 O\n0.011660 0.137491 0.749332 O\n0.298578 0.478586 0.812880 O\n0.361393 0.834976 0.821855 O\n0.681935 0.170142 0.889506 O\n0.755025 0.527688 0.913163 O\n0.201171 0.227400 0.575248 O\n0.622079 0.889354 0.725435 O\n0.352078 0.987736 0.576386 O\n0.002913 0.535701 0.817845 O\n0.857223 0.747809 0.738297 O\n0.612887 0.384765 0.589438 O\n0.387113 0.615235 0.410562 O\n0.142777 0.252191 0.261703 O\n0.997087 0.464299 0.182155 O\n0.647922 0.012264 0.423614 O\n0.377921 0.110646 0.274565 O\n0.798829 0.772600 0.424752 O\n0.244975 0.472312 0.086837 O\n0.318065 0.829858 0.110494 O\n0.638607 0.165024 0.178145 O\n0.701422 0.521414 0.187120 O\n0.988340 0.862509 0.250668 O\n0.602662 0.768251 0.105202 O\n",
"nsites": 36,
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"elements": [
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],
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"density_atomic": 0.07890060847301389,
"volume": 456.27024552431635,
"volume_molar": 7.63256567540887,
"formula_full": "Li2 Mn2 V2 P6 O24",
"formula_reduced": "LiMnV(PO4)3",
"formula_anonymous": "ABCD3E12",
"energy": -281.68120894,
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"updated_at": "2021-11-28T01:34:49.633000Z",
"spacegroup": 2
},
{
"id": "mp-1188508",
"created_at": "2022-09-04T14:40:15.304699Z",
"structure_string": "K4 Mo2 O4 F10\n1.0\n4.480866 4.474665 0.000000\n-4.480866 4.474665 0.000000\n0.000000 1.233477 9.533251\nK Mo O F\n4 2 4 10\ndirect\n0.701969 0.701969 0.798746 K\n0.298031 0.298031 0.201254 K\n0.756301 0.243699 0.500000 K\n0.243699 0.756301 0.500000 K\n0.218781 0.218781 0.736143 Mo\n0.781219 0.781219 0.263857 Mo\n0.214239 0.214239 0.915861 O\n0.785761 0.785761 0.084139 O\n0.697320 0.302680 0.000000 O\n0.302680 0.697320 0.000000 O\n0.998724 0.998724 0.724776 F\n0.001276 0.001276 0.275224 F\n0.226791 0.226791 0.518744 F\n0.773209 0.773209 0.481256 F\n0.442705 0.442705 0.685588 F\n0.557295 0.557295 0.314412 F\n0.003692 0.443126 0.705137 F\n0.443126 0.003692 0.705137 F\n0.996308 0.556874 0.294863 F\n0.556874 0.996308 0.294863 F\n",
"nsites": 20,
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"elements": [
"K",
"Mo",
"O",
"F"
],
"chemical_system": "F-K-Mo-O",
"density": 2.615988820438258,
"density_atomic": 0.052316235824604394,
"volume": 382.2905009269412,
"volume_molar": 11.511036038964754,
"formula_full": "K4 Mo2 O4 F10",
"formula_reduced": "K2MoO2F5",
"formula_anonymous": "AB2C2D5",
"energy": -112.40651501,
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"updated_at": "2021-11-28T01:34:45.787000Z",
"spacegroup": 12
},
{
"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",
"energy": -196.18127872,
"energy_per_atom": -7.00647424,
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"spacegroup": 33
},
{
"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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],
"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",
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"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",
"nsites": 78,
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"elements": [
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],
"chemical_system": "Li-Mn-O-P",
"density": 3.4179499339011064,
"density_atomic": 0.08722911895365744,
"volume": 894.1968110607579,
"volume_molar": 6.903819311988473,
"formula_full": "Li6 Mn12 P12 O48",
"formula_reduced": "LiMn2(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -620.32079003,
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"spacegroup": 1
},
{
"id": "mp-1078634",
"created_at": "2022-09-04T14:40:15.371376Z",
"structure_string": "La2 Fe2 O6\n1.0\n2.819822 1.628030 4.515426\n-2.819834 1.628028 4.515434\n-0.000008 -3.256069 4.515433\nLa Fe O\n2 2 6\ndirect\n0.250009 0.250010 0.250009 La\n0.750008 0.750007 0.750011 La\n0.000007 0.000008 0.000007 Fe\n0.500008 0.500007 0.500007 Fe\n0.325642 0.174371 0.750004 O\n0.174375 0.750003 0.325644 O\n0.750006 0.325644 0.174372 O\n0.825641 0.250006 0.674369 O\n0.250003 0.674371 0.825639 O\n0.674369 0.825642 0.250005 O\n",
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"volume": 124.37588788145615,
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"formula_full": "La2 Fe2 O6",
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"formula_anonymous": "ABC3",
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