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{
"id": "mp-762329",
"created_at": "2022-09-04T14:43:59.255191Z",
"structure_string": "Li14 Sb4 P14 O48\n1.0\n5.272057 0.000000 0.000000\n0.000000 12.071622 0.000000\n0.000000 1.723943 15.767882\nLi Sb P O\n14 4 14 48\ndirect\n0.264691 0.479921 0.054016 Li\n0.188383 0.111236 0.136040 Li\n0.735309 0.979921 0.054016 Li\n0.811617 0.611236 0.136040 Li\n0.844134 0.445355 0.417613 Li\n0.155866 0.945355 0.417613 Li\n0.292628 0.250000 0.500000 Li\n0.707372 0.750000 0.500000 Li\n0.844134 0.054645 0.582387 Li\n0.155866 0.554645 0.582387 Li\n0.188383 0.388764 0.863960 Li\n0.264691 0.020079 0.945984 Li\n0.811617 0.888764 0.863960 Li\n0.735309 0.520079 0.945984 Li\n0.348247 0.306979 0.275250 Sb\n0.651753 0.806979 0.275250 Sb\n0.348247 0.193021 0.724750 Sb\n0.651753 0.693021 0.724750 Sb\n0.556898 0.250000 0.000000 P\n0.443102 0.750000 0.000000 P\n0.872862 0.343604 0.131153 P\n0.127138 0.843604 0.131153 P\n0.616913 0.054269 0.276293 P\n0.383087 0.554269 0.276293 P\n0.831612 0.192719 0.399207 P\n0.168388 0.692719 0.399207 P\n0.831612 0.307281 0.600793 P\n0.168388 0.807281 0.600793 P\n0.616913 0.445731 0.723707 P\n0.383087 0.945731 0.723707 P\n0.872862 0.156396 0.868847 P\n0.127138 0.656396 0.868847 P\n0.420158 0.139394 0.014525 O\n0.579842 0.639394 0.014525 O\n0.749551 0.248418 0.078095 O\n0.899803 0.453372 0.075362 O\n0.250449 0.748418 0.078095 O\n0.100197 0.953372 0.075362 O\n0.126861 0.284364 0.154897 O\n0.745942 0.999302 0.204947 O\n0.698907 0.353485 0.206917 O\n0.873139 0.784364 0.154897 O\n0.254058 0.499302 0.204947 O\n0.409181 0.136086 0.239245 O\n0.301093 0.853485 0.206917 O\n0.590819 0.636086 0.239245 O\n0.841982 0.125886 0.313989 O\n0.158018 0.625886 0.313989 O\n0.998585 0.296362 0.375867 O\n0.486680 0.469616 0.347452 O\n0.550038 0.223412 0.408902 O\n0.001415 0.796362 0.375867 O\n0.513320 0.969616 0.347452 O\n0.449962 0.723412 0.408902 O\n0.947351 0.113876 0.469855 O\n0.052649 0.613876 0.469855 O\n0.947351 0.386124 0.530145 O\n0.052649 0.886124 0.530145 O\n0.550038 0.276588 0.591098 O\n0.486680 0.030384 0.652548 O\n0.998585 0.203638 0.624133 O\n0.449962 0.776588 0.591098 O\n0.513320 0.530384 0.652548 O\n0.001415 0.703638 0.624133 O\n0.841982 0.374114 0.686011 O\n0.158018 0.874114 0.686011 O\n0.409181 0.363914 0.760755 O\n0.698907 0.146515 0.793083 O\n0.590819 0.863914 0.760755 O\n0.745942 0.500698 0.795053 O\n0.126861 0.215636 0.845103 O\n0.301093 0.646515 0.793083 O\n0.254058 0.000698 0.795053 O\n0.873139 0.715636 0.845103 O\n0.899803 0.046628 0.924638 O\n0.749551 0.251582 0.921905 O\n0.100197 0.546628 0.924638 O\n0.250449 0.751582 0.921905 O\n0.420158 0.360606 0.985475 O\n0.579842 0.860606 0.985475 O\n",
"nsites": 80,
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"elements": [
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"P",
"O"
],
"chemical_system": "Li-O-P-Sb",
"density": 2.9550659333016727,
"density_atomic": 0.07972066280870385,
"volume": 1003.5039496844933,
"volume_molar": 7.554052547769969,
"formula_full": "Li14 Sb4 P14 O48",
"formula_reduced": "Li7Sb2P7O24",
"formula_anonymous": "A2B7C7D24",
"energy": -559.87612452,
"energy_per_atom": -6.998451556499999,
"energy_above_hull": null,
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"band_gap": 3.806,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:07.357000Z",
"spacegroup": 13
},
{
"id": "mp-705398",
"created_at": "2022-09-04T14:42:50.720416Z",
"structure_string": "Li4 Fe4 P16 O52\n1.0\n8.814966 -0.013805 -0.786039\n-4.001179 9.188193 1.981494\n-0.103198 -0.028643 13.876769\nLi Fe P O\n4 4 16 52\ndirect\n0.504742 0.860960 0.480330 Li\n0.870838 0.197257 0.006442 Li\n0.630740 0.303084 0.994227 Li\n0.151713 0.800060 0.999580 Li\n0.186499 0.241308 0.257812 Fe\n0.310031 0.256068 0.741140 Fe\n0.812729 0.757137 0.745307 Fe\n0.688809 0.744395 0.254292 Fe\n0.612805 0.038569 0.181607 P\n0.048037 0.947029 0.152096 P\n0.165876 0.959450 0.641639 P\n0.315269 0.982645 0.297864 P\n0.108565 0.533894 0.182356 P\n0.335299 0.542424 0.355824 P\n0.887675 0.462717 0.817619 P\n0.389473 0.967281 0.816253 P\n0.832508 0.038623 0.356868 P\n0.953235 0.052960 0.847076 P\n0.809799 0.478930 0.301433 P\n0.186827 0.519553 0.701506 P\n0.545727 0.447000 0.153846 P\n0.454206 0.551647 0.847788 P\n0.685709 0.018213 0.701180 P\n0.665843 0.460584 0.642459 P\n0.354270 0.610743 0.757663 O\n0.877180 0.052847 0.939820 O\n0.637681 0.111626 0.617937 O\n0.828420 0.894733 0.335180 O\n0.758522 0.395045 0.733063 O\n0.792749 0.610885 0.325997 O\n0.445979 0.048383 0.208018 O\n0.623838 0.448989 0.060885 O\n0.132156 0.167615 0.840511 O\n0.644467 0.386027 0.245638 O\n0.630236 0.667624 0.844551 O\n0.730753 0.999800 0.448195 O\n0.942471 0.540131 0.214717 O\n0.204928 0.388548 0.676051 O\n0.079386 0.375185 0.189877 O\n0.558833 0.594253 0.172518 O\n0.679569 0.608474 0.659632 O\n0.241170 0.605196 0.264933 O\n0.853212 0.381662 0.384552 O\n0.670030 0.140197 0.085721 O\n0.329358 0.870890 0.911814 O\n0.583424 0.879908 0.189439 O\n0.154045 0.632387 0.086316 O\n0.296154 0.112862 0.323168 O\n0.941174 0.904349 0.830965 O\n0.556382 0.956547 0.791044 O\n0.699873 0.884623 0.676238 O\n0.008355 0.153345 0.360030 O\n0.147518 0.889182 0.244237 O\n0.262635 0.897058 0.731225 O\n0.251404 0.525743 0.451755 O\n0.057056 0.095475 0.166366 O\n0.742691 0.107558 0.265515 O\n0.180745 0.108091 0.657352 O\n0.443773 0.402959 0.832239 O\n0.510845 0.660005 0.358795 O\n0.917226 0.621193 0.811768 O\n0.125086 0.947784 0.059007 O\n0.367172 0.332850 0.158362 O\n0.149352 0.620991 0.619310 O\n0.489217 0.347135 0.640330 O\n0.361113 0.884319 0.377453 O\n0.054186 0.454100 0.789738 O\n0.368465 0.534259 0.942906 O\n0.753361 0.482674 0.546565 O\n0.870256 0.830088 0.157122 O\n0.853921 0.110977 0.754238 O\n0.422867 0.127737 0.807003 O\n0.321801 0.394154 0.340506 O\n0.988864 0.846158 0.642111 O\n0.251186 0.975927 0.546294 O\n0.830383 0.360070 0.913070 O\n",
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"elements": [
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"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 2.3347073766305617,
"density_atomic": 0.06768606539717367,
"volume": 1122.830815383361,
"volume_molar": 8.897164763031807,
"formula_full": "Li4 Fe4 P16 O52",
"formula_reduced": "LiFeP4O13",
"formula_anonymous": "ABC4D13",
"energy": -559.9104759500001,
"energy_per_atom": -7.367243104605264,
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"updated_at": "2021-11-28T01:35:52.243000Z",
"spacegroup": 1
},
{
"id": "mp-685942",
"created_at": "2022-09-04T14:48:06.331133Z",
"structure_string": "Ti4 Mo30 Se40\n1.0\n8.911907 0.000000 0.000000\n-0.625500 12.174762 0.000000\n-3.563574 -3.084695 14.526482\nTi Mo Se\n4 30 40\ndirect\n0.055325 0.379347 0.687999 Ti\n0.944675 0.620653 0.312001 Ti\n0.345988 0.218508 0.110162 Ti\n0.654012 0.781492 0.889838 Ti\n0.574681 0.503265 0.618696 Mo\n0.677979 0.295077 0.608666 Mo\n0.396470 0.338857 0.645385 Mo\n0.208690 0.056723 0.551374 Mo\n0.934819 0.108428 0.593743 Mo\n0.976300 0.102725 0.416029 Mo\n0.023700 0.897275 0.583971 Mo\n0.065181 0.891572 0.406257 Mo\n0.791310 0.943277 0.448626 Mo\n0.603530 0.661143 0.354615 Mo\n0.322021 0.704923 0.391334 Mo\n0.381544 0.703660 0.221272 Mo\n0.425319 0.496735 0.381304 Mo\n0.469171 0.493844 0.208007 Mo\n0.190413 0.537918 0.243522 Mo\n0.004987 0.261202 0.153967 Mo\n0.723073 0.303360 0.190090 Mo\n0.779712 0.302723 0.018875 Mo\n0.824504 0.095601 0.178694 Mo\n0.870497 0.096546 0.008447 Mo\n0.591554 0.137112 0.042557 Mo\n0.408446 0.862888 0.957443 Mo\n0.129503 0.903454 0.991553 Mo\n0.175496 0.904399 0.821306 Mo\n0.220288 0.697277 0.981125 Mo\n0.276927 0.696640 0.809910 Mo\n0.995013 0.738798 0.846033 Mo\n0.809587 0.462082 0.756478 Mo\n0.530829 0.506156 0.791993 Mo\n0.618456 0.296340 0.778728 Mo\n0.045653 0.738375 0.687328 Se\n0.849008 0.465125 0.589652 Se\n0.307528 0.541909 0.657558 Se\n0.446870 0.336058 0.485394 Se\n0.500839 0.139909 0.636317 Se\n0.108966 0.258713 0.551405 Se\n0.240216 0.055925 0.388675 Se\n0.281442 0.852783 0.541187 Se\n0.718558 0.147217 0.458813 Se\n0.759784 0.944075 0.611325 Se\n0.838062 0.939349 0.285099 Se\n0.891034 0.741287 0.448595 Se\n0.499161 0.860091 0.363683 Se\n0.553130 0.663942 0.514606 Se\n0.653340 0.655760 0.193762 Se\n0.692472 0.458091 0.342442 Se\n0.110259 0.749595 0.251909 Se\n0.150992 0.534875 0.410348 Se\n0.241661 0.537645 0.084776 Se\n0.293162 0.340121 0.246914 Se\n0.901709 0.460835 0.160743 Se\n0.954347 0.261625 0.312672 Se\n0.054760 0.257587 0.993129 Se\n0.093381 0.059142 0.142620 Se\n0.510512 0.348919 0.051664 Se\n0.551541 0.133980 0.209660 Se\n0.641639 0.138015 0.883471 Se\n0.697690 0.937582 0.039701 Se\n0.302310 0.062418 0.960299 Se\n0.358361 0.861985 0.116529 Se\n0.448459 0.866020 0.790340 Se\n0.489488 0.651081 0.948336 Se\n0.906619 0.940858 0.857380 Se\n0.945240 0.742413 0.006871 Se\n0.098291 0.539165 0.839257 Se\n0.706838 0.659879 0.753086 Se\n0.758339 0.462355 0.915224 Se\n0.889741 0.250405 0.748091 Se\n0.346660 0.344240 0.806238 Se\n0.161938 0.060651 0.714901 Se\n",
"nsites": 74,
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"elements": [
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"Se"
],
"chemical_system": "Mo-Se-Ti",
"density": 6.561616846534086,
"density_atomic": 0.046950491556509384,
"volume": 1576.1283332025173,
"volume_molar": 12.826576592391543,
"formula_full": "Ti4 Mo30 Se40",
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"energy": -559.9878338,
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"updated_at": "2021-11-28T01:38:26.290000Z",
"spacegroup": 2
},
{
"id": "mp-26740",
"created_at": "2022-09-04T14:48:18.867640Z",
"structure_string": "Li4 Cr8 P12 O48\n1.0\n-5.799846 5.799846 5.786248\n5.799846 -5.799846 5.786248\n5.799846 5.799846 -5.786248\nLi Cr P O\n4 8 12 48\ndirect\n0.750000 0.750000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.250000 0.250000 0.000000 Li\n0.125000 0.875000 0.250000 Cr\n0.125000 0.875000 0.750000 Cr\n0.625000 0.375000 0.750000 Cr\n0.625000 0.375000 0.250000 Cr\n0.125000 0.375000 0.250000 Cr\n0.125000 0.375000 0.750000 Cr\n0.625000 0.875000 0.750000 Cr\n0.625000 0.875000 0.250000 Cr\n0.875000 0.750993 0.375993 P\n0.749007 0.625000 0.624007 P\n0.500000 0.500000 0.000000 P\n0.500993 0.125000 0.875993 P\n0.375000 0.999007 0.124007 P\n0.750000 0.250000 0.500000 P\n0.250000 0.750000 0.500000 P\n0.875000 0.250993 0.875993 P\n0.000993 0.125000 0.375993 P\n0.375000 0.499007 0.624007 P\n0.000000 0.000000 0.000000 P\n0.249007 0.625000 0.124007 P\n0.320749 0.371231 0.862280 O\n0.732446 0.072589 0.747446 O\n0.517108 0.964142 0.141295 O\n0.325143 0.985000 0.252554 O\n0.708470 0.070749 0.449518 O\n0.232446 0.485000 0.659856 O\n0.214142 0.572847 0.947034 O\n0.429251 0.791530 0.550482 O\n0.820749 0.958470 0.949518 O\n0.035858 0.177153 0.552966 O\n0.017554 0.265000 0.840144 O\n0.822589 0.982446 0.247446 O\n0.517554 0.677411 0.752554 O\n0.541530 0.679251 0.050482 O\n0.732892 0.785858 0.358705 O\n0.924857 0.765000 0.247446 O\n0.041530 0.991049 0.862280 O\n0.017108 0.875813 0.552966 O\n0.427153 0.374187 0.641295 O\n0.235000 0.482446 0.159856 O\n0.714142 0.767108 0.641295 O\n0.427411 0.767554 0.252554 O\n0.628769 0.491049 0.949518 O\n0.125813 0.072847 0.358705 O\n0.508951 0.458470 0.137720 O\n0.322847 0.464142 0.447034 O\n0.008951 0.871231 0.050482 O\n0.825143 0.572589 0.340144 O\n0.927411 0.674857 0.659856 O\n0.624187 0.482892 0.447034 O\n0.128769 0.179251 0.137720 O\n0.515000 0.174857 0.747446 O\n0.735000 0.575143 0.752554 O\n0.121231 0.570749 0.362280 O\n0.625813 0.267108 0.052966 O\n0.322589 0.075143 0.840144 O\n0.424857 0.177411 0.159856 O\n0.241049 0.878769 0.449518 O\n0.927153 0.285858 0.052966 O\n0.741049 0.291530 0.362280 O\n0.124187 0.677153 0.141295 O\n0.621231 0.258951 0.550482 O\n0.208470 0.758951 0.637720 O\n0.535858 0.982892 0.858705 O\n0.015000 0.267554 0.340144 O\n0.822847 0.375813 0.858705 O\n0.232892 0.874187 0.947034 O\n0.929251 0.378769 0.637720 O\n",
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"elements": [
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],
"chemical_system": "Cr-Li-O-P",
"density": 3.377122398065059,
"density_atomic": 0.09247887482917981,
"volume": 778.5561852151977,
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"formula_full": "Li4 Cr8 P12 O48",
"formula_reduced": "LiCr2(PO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -559.99942869,
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"updated_at": "2021-11-28T01:38:52.418000Z",
"spacegroup": 142
},
{
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}