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{
"id": "mp-2435",
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"structure_string": "Ho1 Co5\n1.0\n2.453408 -4.249427 0.000000\n2.453408 4.249427 0.000000\n0.000000 0.000000 3.948811\nHo Co\n1 5\ndirect\n0.000000 0.000000 0.000000 Ho\n0.333333 0.666667 0.000000 Co\n0.666667 0.333333 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.500000 0.500000 0.500000 Co\n0.000000 0.500000 0.500000 Co\n",
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{
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"structure_string": "Li8 Ti8 Si16 O48\n1.0\n5.227874 0.000000 0.000000\n0.000000 8.735617 0.000000\n0.000000 0.000000 18.609024\nLi Ti Si O\n8 8 16 48\ndirect\n0.633594 0.016588 0.122325 Li\n0.133594 0.483412 0.122325 Li\n0.133594 0.983412 0.377675 Li\n0.633594 0.516588 0.377675 Li\n0.366406 0.483412 0.622325 Li\n0.866406 0.016588 0.622325 Li\n0.366406 0.983412 0.877675 Li\n0.866406 0.516588 0.877675 Li\n0.627812 0.660091 0.124572 Ti\n0.127812 0.839909 0.124572 Ti\n0.127812 0.339909 0.375428 Ti\n0.627812 0.160091 0.375428 Ti\n0.372188 0.839909 0.624572 Ti\n0.872188 0.660091 0.624572 Ti\n0.372188 0.339909 0.875428 Ti\n0.872188 0.160091 0.875428 Ti\n0.707719 0.338548 0.028243 Si\n0.207719 0.161452 0.028243 Si\n0.451433 0.343150 0.225131 Si\n0.951433 0.156850 0.225131 Si\n0.451433 0.843150 0.274869 Si\n0.951433 0.656850 0.274869 Si\n0.707719 0.838548 0.471757 Si\n0.207719 0.661452 0.471757 Si\n0.792281 0.338548 0.528243 Si\n0.292281 0.161452 0.528243 Si\n0.048567 0.343150 0.725131 Si\n0.548567 0.156850 0.725131 Si\n0.048567 0.843150 0.774869 Si\n0.548567 0.656850 0.774869 Si\n0.792281 0.838548 0.971757 Si\n0.292281 0.661452 0.971757 Si\n0.410426 0.297742 0.053548 O\n0.910426 0.202258 0.053548 O\n0.791805 0.837054 0.060922 O\n0.291805 0.662946 0.060922 O\n0.796773 0.495259 0.066944 O\n0.296773 0.004741 0.066944 O\n0.461463 0.840173 0.186104 O\n0.961463 0.659827 0.186104 O\n0.960230 0.989309 0.188852 O\n0.460230 0.510691 0.188852 O\n0.678402 0.228976 0.195740 O\n0.178402 0.271024 0.195740 O\n0.178402 0.771024 0.304260 O\n0.678402 0.728976 0.304260 O\n0.960230 0.489309 0.311148 O\n0.460230 0.010691 0.311148 O\n0.461463 0.340173 0.313896 O\n0.961463 0.159827 0.313896 O\n0.796773 0.995259 0.433056 O\n0.296773 0.504741 0.433056 O\n0.791805 0.337054 0.439078 O\n0.291805 0.162946 0.439078 O\n0.410426 0.797742 0.446452 O\n0.910426 0.702258 0.446452 O\n0.089574 0.297742 0.553548 O\n0.589574 0.202258 0.553548 O\n0.708195 0.837054 0.560922 O\n0.208195 0.662946 0.560922 O\n0.703227 0.495259 0.566944 O\n0.203227 0.004741 0.566944 O\n0.038537 0.840173 0.686104 O\n0.538537 0.659827 0.686104 O\n0.539770 0.989309 0.688852 O\n0.039770 0.510691 0.688852 O\n0.321598 0.271024 0.695740 O\n0.821598 0.228976 0.695740 O\n0.321598 0.771024 0.804260 O\n0.821598 0.728976 0.804260 O\n0.539770 0.489309 0.811148 O\n0.039770 0.010691 0.811148 O\n0.038537 0.340173 0.813896 O\n0.538537 0.159827 0.813896 O\n0.703227 0.995259 0.933056 O\n0.203227 0.504741 0.933056 O\n0.708195 0.337054 0.939078 O\n0.208195 0.162946 0.939078 O\n0.089574 0.797742 0.946452 O\n0.589574 0.702258 0.946452 O\n",
"nsites": 80,
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"elements": [
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],
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"density": 3.2353071863040346,
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"volume": 849.850027175413,
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"formula_full": "Li8 Ti8 Si16 O48",
"formula_reduced": "LiTi(SiO3)2",
"formula_anonymous": "ABC2D6",
"energy": -653.33516192,
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"updated_at": "2021-11-28T01:34:47.841000Z",
"spacegroup": 61
},
{
"id": "mp-1073263",
"created_at": "2022-09-04T14:40:21.720400Z",
"structure_string": "Mg4 Si8\n1.0\n3.731697 0.000000 0.000000\n0.000000 6.784847 0.000000\n0.000000 0.131885 8.879632\nMg Si\n4 8\ndirect\n0.500000 0.974170 0.015182 Mg\n0.000000 0.435727 0.461825 Mg\n0.000000 0.519387 0.001245 Mg\n0.500000 0.085988 0.486560 Mg\n0.500000 0.679869 0.786045 Si\n0.000000 0.122158 0.237815 Si\n0.000000 0.819454 0.391630 Si\n0.500000 0.346160 0.703903 Si\n0.000000 0.152934 0.795412 Si\n0.500000 0.688725 0.253723 Si\n0.500000 0.339497 0.202272 Si\n0.000000 0.835931 0.664386 Si\n",
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"elements": [
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"volume": 224.82334218529203,
"volume_molar": 11.282648439778956,
"formula_full": "Mg4 Si8",
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"updated_at": "2021-11-28T01:34:55.043000Z",
"spacegroup": 6
},
{
"id": "mp-1344591",
"created_at": "2022-09-04T14:40:21.292117Z",
"structure_string": "Ba2 Mn3 Tl2 O10\n1.0\n3.783713 0.000000 0.000000\n-0.009766 3.786376 0.000000\n-0.166496 -0.066178 18.174856\nBa Mn Tl O\n2 3 2 10\ndirect\n0.217453 0.196510 0.269637 Ba\n0.781111 0.708846 0.729164 Ba\n0.292989 0.207680 0.858934 Mn\n0.719583 0.693497 0.139290 Mn\n0.233614 0.706613 0.997867 Mn\n0.726464 0.705111 0.435834 Tl\n0.248261 0.207755 0.565519 Tl\n0.288763 0.708822 0.838303 O\n0.271506 0.205592 0.676218 O\n0.787174 0.210685 0.830261 O\n0.731339 0.731702 0.550619 O\n0.733985 0.705562 0.032870 O\n0.218465 0.692889 0.160409 O\n0.715960 0.702665 0.324578 O\n0.714744 0.195082 0.168609 O\n0.224367 0.233717 0.450667 O\n0.244688 0.205976 0.964274 O\n",
"nsites": 17,
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"elements": [
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],
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"density_atomic": 0.06528839869491257,
"volume": 260.38316668539585,
"volume_molar": 9.223906360670567,
"formula_full": "Ba2 Mn3 Tl2 O10",
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"spacegroup": 1
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{
"id": "mp-1299412",
"created_at": "2022-09-04T14:40:21.331544Z",
"structure_string": "Li8 Mn6 Sb2 O16\n1.0\n3.463764 4.298566 2.619538\n5.261242 4.813520 -7.980779\n-5.252005 1.681705 -2.607510\nLi Mn Sb O\n8 6 2 16\ndirect\n0.500865 0.746743 0.752657 Li\n0.501274 0.246563 0.252589 Li\n0.000980 0.500777 0.000351 Li\n0.000871 0.000828 0.500340 Li\n0.499799 0.500339 0.500022 Li\n0.499669 0.000454 0.999931 Li\n0.998903 0.750998 0.250428 Li\n0.998761 0.251027 0.750313 Li\n0.499148 0.250775 0.749748 Mn\n0.000052 0.250848 0.249505 Mn\n0.502558 0.996958 0.501071 Mn\n0.499036 0.750823 0.249827 Mn\n0.999717 0.750875 0.749467 Mn\n0.502585 0.496960 0.001015 Mn\n0.999440 0.000786 0.999896 Sb\n0.999531 0.500716 0.499908 Sb\n0.228004 0.140294 0.579010 O\n0.227938 0.640343 0.079100 O\n0.774215 0.359462 0.917451 O\n0.774144 0.859474 0.417573 O\n0.768119 0.881842 0.890420 O\n0.768255 0.381795 0.390301 O\n0.225638 0.885127 0.346022 O\n0.225722 0.385112 0.845920 O\n0.768392 0.616669 0.623850 O\n0.768362 0.116673 0.123795 O\n0.233001 0.618237 0.611112 O\n0.233025 0.118215 0.111070 O\n0.770985 0.615200 0.152713 O\n0.771107 0.115156 0.652704 O\n0.229915 0.884947 0.875975 O\n0.229985 0.384986 0.375926 O\n",
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"density": 4.430640428176247,
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"formula_full": "Li8 Mn6 Sb2 O16",
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"spacegroup": 12
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{
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"created_at": "2022-09-04T14:40:21.335032Z",
"structure_string": "Mg1 Pt3 O6\n1.0\n3.587784 -5.011306 0.000000\n3.587784 5.011306 0.000000\n0.000000 0.000000 3.238153\nMg Pt O\n1 3 6\ndirect\n0.500000 0.500000 0.000000 Mg\n0.500000 0.000000 0.500000 Pt\n0.000000 0.000000 0.000000 Pt\n0.000000 0.500000 0.500000 Pt\n0.086177 0.339932 0.000000 O\n0.913823 0.660068 0.000000 O\n0.339932 0.086177 0.000000 O\n0.660068 0.913823 0.000000 O\n0.647045 0.352955 0.500000 O\n0.352955 0.647045 0.500000 O\n",
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"energy": -63.29751764,
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{
"id": "mp-754081",
"created_at": "2022-09-04T14:40:21.343719Z",
"structure_string": "Li6 Ti2 V6 O16\n1.0\n1.243158 3.888217 -0.000172\n6.511373 0.058884 0.004834\n-2.709252 -1.275180 -12.650892\nLi Ti V O\n6 2 6 16\ndirect\n0.939068 0.438303 0.320519 Li\n0.939158 0.938180 0.820530 Li\n0.175204 0.648602 0.002192 Li\n0.175148 0.148859 0.502305 Li\n0.060448 0.055683 0.179856 Li\n0.060488 0.555669 0.679897 Li\n0.295902 0.761042 0.356654 Ti\n0.295643 0.261034 0.856559 Ti\n0.390465 0.870570 0.654403 V\n0.710005 0.725730 0.149246 V\n0.609649 0.624371 0.847655 V\n0.390710 0.370495 0.154425 V\n0.710105 0.225635 0.649293 V\n0.609718 0.124412 0.347731 V\n0.338885 0.812053 0.494288 O\n0.339014 0.311672 0.994128 O\n0.434548 0.449121 0.322011 O\n0.434479 0.948933 0.821756 O\n0.882085 0.397355 0.164944 O\n0.882022 0.897216 0.664901 O\n0.224804 0.710923 0.164186 O\n0.224742 0.211267 0.664277 O\n0.774139 0.774355 0.326397 O\n0.774221 0.274174 0.826334 O\n0.122783 0.092421 0.341830 O\n0.122811 0.592487 0.841888 O\n0.560759 0.059925 0.184912 O\n0.560926 0.559719 0.685001 O\n0.649304 0.698258 0.000026 O\n0.649380 0.198129 0.500058 O\n",
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"formula_full": "Li6 Ti2 V6 O16",
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"spacegroup": 8
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{
"id": "mp-1207485",
"created_at": "2022-09-04T14:40:21.416560Z",
"structure_string": "Y4 Mg2 Ti2 O12\n1.0\n5.638254 0.000000 0.000000\n0.000000 5.341768 0.000000\n0.000000 5.291384 7.723054\nY Mg Ti O\n4 2 2 12\ndirect\n0.065883 0.728387 0.752994 Y\n0.934117 0.271613 0.247006 Y\n0.565883 0.271613 0.747006 Y\n0.434117 0.728387 0.252994 Y\n0.500000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.456871 0.871190 0.742747 O\n0.543129 0.128810 0.257253 O\n0.956871 0.128810 0.757253 O\n0.043129 0.871190 0.242747 O\n0.794285 0.749443 0.563616 O\n0.205715 0.250557 0.436384 O\n0.294285 0.250557 0.936384 O\n0.705715 0.749443 0.063616 O\n0.310548 0.646906 0.554703 O\n0.689452 0.353094 0.445297 O\n0.810548 0.353094 0.945297 O\n0.189452 0.646906 0.054703 O\n",
"nsites": 20,
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"formula_full": "Y4 Mg2 Ti2 O12",
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{
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}