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{
"id": "mp-1044864",
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"structure_string": "Al4 Cr13 Si2 Sb2 O28\n1.0\n11.762593 2.878213 0.000000\n-11.762593 2.878213 0.000000\n0.000000 1.697237 8.523352\nAl Cr Si Sb O\n4 13 2 2 28\ndirect\n0.071721 0.509880 0.665197 Al\n0.490120 0.928279 0.334803 Al\n0.928279 0.490120 0.334803 Al\n0.509880 0.071721 0.665197 Al\n0.894497 0.606025 0.636754 Cr\n0.668170 0.806635 0.349719 Cr\n0.393975 0.105503 0.363246 Cr\n0.105503 0.393975 0.363246 Cr\n0.331830 0.193365 0.650281 Cr\n0.284961 0.715039 0.000000 Cr\n0.193365 0.331830 0.650281 Cr\n0.000000 0.000000 0.000000 Cr\n0.426384 0.573616 0.000000 Cr\n0.806635 0.668170 0.349719 Cr\n0.606025 0.894497 0.636754 Cr\n0.573616 0.426384 0.000000 Cr\n0.715039 0.284961 0.000000 Cr\n0.236660 0.236660 0.320824 Si\n0.763340 0.763340 0.679176 Si\n0.859853 0.140147 0.000000 Sb\n0.140147 0.859853 0.000000 Sb\n0.663029 0.968808 0.393134 O\n0.171541 0.624081 0.374088 O\n0.951114 0.951114 0.335572 O\n0.354498 0.354498 0.130869 O\n0.828459 0.375919 0.625912 O\n0.336971 0.031192 0.606866 O\n0.995764 0.554992 0.121347 O\n0.004236 0.445008 0.878653 O\n0.645502 0.645502 0.869131 O\n0.147517 0.287120 0.891299 O\n0.261835 0.380680 0.401206 O\n0.031192 0.336971 0.606866 O\n0.445008 0.004236 0.878653 O\n0.712880 0.852483 0.108701 O\n0.619320 0.738165 0.598794 O\n0.048886 0.048886 0.664428 O\n0.287120 0.147517 0.891299 O\n0.852483 0.712880 0.108701 O\n0.554992 0.995764 0.121347 O\n0.188194 0.473204 0.121922 O\n0.811806 0.526796 0.878078 O\n0.380680 0.261835 0.401206 O\n0.473204 0.188194 0.121922 O\n0.624081 0.171541 0.374088 O\n0.738165 0.619320 0.598794 O\n0.526796 0.811806 0.878078 O\n0.968808 0.663029 0.393134 O\n0.375919 0.828459 0.625912 O\n",
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},
{
"id": "mp-765022",
"created_at": "2022-09-04T14:47:56.286420Z",
"structure_string": "Li12 V12 P12 O48\n1.0\n5.563500 0.000000 0.000000\n0.000000 8.482124 0.000000\n0.000000 0.000000 18.917786\nLi V P O\n12 12 12 48\ndirect\n0.753920 0.919348 0.080365 Li\n0.220139 0.417500 0.086501 Li\n0.731070 0.582224 0.246832 Li\n0.231070 0.082224 0.253168 Li\n0.720139 0.917500 0.413499 Li\n0.253920 0.419348 0.419635 Li\n0.753920 0.580652 0.580365 Li\n0.220139 0.082500 0.586501 Li\n0.731070 0.917776 0.746832 Li\n0.231070 0.417776 0.753168 Li\n0.720139 0.582500 0.913499 Li\n0.253920 0.080652 0.919635 Li\n0.735037 0.252042 0.000187 V\n0.236000 0.751934 0.166428 V\n0.737481 0.248684 0.166838 V\n0.237481 0.748684 0.333162 V\n0.736000 0.251934 0.333572 V\n0.235037 0.752042 0.499813 V\n0.735037 0.247958 0.500187 V\n0.236000 0.748066 0.666428 V\n0.737481 0.251316 0.666838 V\n0.237481 0.751316 0.833162 V\n0.736000 0.248066 0.833572 V\n0.235037 0.747958 0.999813 V\n0.732167 0.603337 0.081381 P\n0.238699 0.102811 0.085086 P\n0.737292 0.897545 0.248288 P\n0.237292 0.397545 0.251712 P\n0.738699 0.602811 0.414914 P\n0.232167 0.103337 0.418619 P\n0.732167 0.896663 0.581381 P\n0.238699 0.397189 0.585086 P\n0.737292 0.602455 0.748288 P\n0.237292 0.102455 0.751712 P\n0.738699 0.897189 0.914914 P\n0.232167 0.396663 0.918619 P\n0.730266 0.505174 0.013347 O\n0.238181 0.999395 0.018600 O\n0.461444 0.218312 0.084090 O\n0.011515 0.215785 0.083964 O\n0.958725 0.716822 0.082293 O\n0.508829 0.718216 0.082733 O\n0.734654 0.499836 0.147814 O\n0.238696 0.004735 0.153078 O\n0.739643 0.996015 0.180393 O\n0.232607 0.500618 0.185142 O\n0.463657 0.284691 0.250233 O\n0.013823 0.281905 0.251211 O\n0.513823 0.781905 0.248789 O\n0.963657 0.784691 0.249767 O\n0.732607 0.000618 0.314858 O\n0.239643 0.496015 0.319607 O\n0.738696 0.504735 0.346922 O\n0.234654 0.999836 0.352186 O\n0.008829 0.218216 0.417267 O\n0.458725 0.216822 0.417707 O\n0.511515 0.715785 0.416036 O\n0.961444 0.718312 0.415910 O\n0.738181 0.499395 0.481400 O\n0.230266 0.005174 0.486653 O\n0.730266 0.994826 0.513347 O\n0.238181 0.500605 0.518600 O\n0.461444 0.281688 0.584090 O\n0.011515 0.284215 0.583964 O\n0.958725 0.783178 0.582293 O\n0.508829 0.781784 0.582733 O\n0.734654 0.000164 0.647814 O\n0.238696 0.495265 0.653078 O\n0.739643 0.503985 0.680393 O\n0.232607 0.999382 0.685142 O\n0.463657 0.215309 0.750233 O\n0.013823 0.218095 0.751211 O\n0.513823 0.718095 0.748789 O\n0.963657 0.715309 0.749767 O\n0.732607 0.499382 0.814858 O\n0.239643 0.003985 0.819607 O\n0.738696 0.995265 0.846922 O\n0.234654 0.500164 0.852186 O\n0.008829 0.281784 0.917267 O\n0.458725 0.283178 0.917707 O\n0.511515 0.784215 0.916036 O\n0.961444 0.781688 0.915910 O\n0.738181 0.000605 0.981400 O\n0.230266 0.494826 0.986653 O\n",
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"elements": [
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],
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"density_atomic": 0.09409277308985795,
"volume": 892.7359375388011,
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"formula_full": "Li12 V12 P12 O48",
"formula_reduced": "LiVPO4",
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"spacegroup": 33
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{
"id": "mp-1519670",
"created_at": "2022-09-04T14:47:56.291822Z",
"structure_string": "Sr2 Dy1 W1 O6\n1.0\n0.000000 -4.201812 -4.201812\n4.201812 -0.000000 -4.201812\n4.201812 -4.201812 0.000000\nSr Dy W O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n-0.000000 0.000000 -0.000000 Dy\n0.500000 0.500000 0.500000 W\n0.736887 0.263113 0.263113 O\n0.263113 0.736887 0.736887 O\n0.736887 0.263113 0.736887 O\n0.263113 0.736887 0.263113 O\n0.736887 0.736887 0.263113 O\n0.263113 0.263113 0.736887 O\n",
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"formula_full": "Sr2 Dy1 W1 O6",
"formula_reduced": "Sr2DyWO6",
"formula_anonymous": "ABC2D6",
"energy": -81.02849805,
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{
"id": "mp-1194419",
"created_at": "2022-09-04T14:47:56.300146Z",
"structure_string": "Ba2 S10 O16\n1.0\n-5.374083 0.000000 0.000000\n-0.112910 -10.515765 0.000000\n1.530413 3.650961 10.984413\nBa S O\n2 10 16\ndirect\n0.253934 0.786911 0.101040 Ba\n0.746066 0.213089 0.898960 Ba\n0.187617 0.774413 0.631916 S\n0.812383 0.225587 0.368084 S\n0.414217 0.621960 0.644758 S\n0.585783 0.378040 0.355242 S\n0.195779 0.459752 0.631543 S\n0.804221 0.540248 0.368457 S\n0.251480 0.920723 0.815226 S\n0.748520 0.079277 0.184774 S\n0.249252 0.449119 0.817342 S\n0.750748 0.550881 0.182658 S\n0.522040 0.949088 0.844371 O\n0.477960 0.050912 0.155629 O\n0.107136 0.031584 0.790985 O\n0.892864 0.968416 0.209015 O\n0.143352 0.859031 0.893659 O\n0.856648 0.140969 0.106341 O\n0.519520 0.437229 0.847257 O\n0.480480 0.562771 0.152743 O\n0.103865 0.323544 0.795289 O\n0.896135 0.676456 0.204711 O\n0.142643 0.568577 0.893418 O\n0.857357 0.431423 0.106582 O\n0.737817 0.757932 0.016789 O\n0.262183 0.242068 0.983211 O\n0.404683 0.868695 0.367613 O\n0.595317 0.131305 0.632387 O\n",
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{
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"created_at": "2022-09-04T14:47:56.300598Z",
"structure_string": "K1 Pr1 Mn1 W1 O6\n1.0\n0.000000 -4.063108 -4.063108\n4.063108 0.000000 -4.063108\n4.063108 -4.063108 -0.000000\nK Pr Mn W O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Pr\n0.000000 -0.000000 -0.000000 Mn\n0.500000 0.500000 0.500000 W\n0.738753 0.261247 0.261247 O\n0.261247 0.738753 0.738753 O\n0.738753 0.261247 0.738753 O\n0.261247 0.738753 0.261247 O\n0.738753 0.738753 0.261247 O\n0.261247 0.261247 0.738753 O\n",
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{
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"structure_string": "Fe12 O16\n1.0\n6.057162 0.000000 0.000000\n0.000000 6.119299 0.000000\n0.000000 0.060888 8.562241\nFe O\n12 16\ndirect\n0.751996 0.247641 0.252884 Fe\n0.751996 0.752359 0.747116 Fe\n0.248004 0.752359 0.747116 Fe\n0.248004 0.247641 0.252884 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.255294 0.627792 Fe\n0.500000 0.744706 0.372208 Fe\n0.000000 0.248739 0.873724 Fe\n0.000000 0.751261 0.126276 Fe\n0.730031 0.251065 0.003967 O\n0.730031 0.748935 0.996033 O\n0.269969 0.748935 0.996033 O\n0.269969 0.251065 0.003967 O\n0.761484 0.258526 0.496929 O\n0.761484 0.741474 0.503071 O\n0.238516 0.741474 0.503071 O\n0.238516 0.258526 0.496929 O\n0.500000 0.997197 0.759183 O\n0.500000 0.002803 0.240817 O\n0.500000 0.488575 0.238726 O\n0.500000 0.511425 0.761274 O\n0.000000 0.504860 0.741449 O\n0.000000 0.495140 0.258551 O\n0.000000 0.011071 0.246438 O\n0.000000 0.988929 0.753562 O\n",
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{
"id": "mp-1214849",
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"structure_string": "Ca9 Si6 W4 O28\n1.0\n7.517325 0.000000 0.000000\n-2.968166 -9.691613 0.000000\n-3.172568 0.374308 -9.854123\nCa Si W O\n9 6 4 28\ndirect\n0.792638 0.849649 0.460292 Ca\n0.207362 0.150351 0.539708 Ca\n0.661714 0.112763 0.919756 Ca\n0.338286 0.887237 0.080244 Ca\n0.888054 0.837885 0.088775 Ca\n0.111946 0.162115 0.911225 Ca\n0.299077 0.838431 0.445241 Ca\n0.700923 0.161569 0.554759 Ca\n0.000000 0.500000 0.000000 Ca\n0.414627 0.663489 0.853573 Si\n0.585373 0.336511 0.146427 Si\n0.741009 0.856078 0.748092 Si\n0.258991 0.143922 0.251908 Si\n0.158436 0.869403 0.741899 Si\n0.841564 0.130597 0.258101 Si\n0.888230 0.577323 0.387387 W\n0.111770 0.422677 0.612613 W\n0.494424 0.359355 0.784111 W\n0.505576 0.640645 0.215889 W\n0.918221 0.806567 0.720121 O\n0.081779 0.193433 0.279879 O\n0.825667 0.970191 0.872076 O\n0.174333 0.029809 0.127924 O\n0.847465 0.392124 0.494852 O\n0.152535 0.607876 0.505148 O\n0.605153 0.715439 0.799506 O\n0.394847 0.284561 0.200494 O\n0.278376 0.985126 0.864285 O\n0.721624 0.014874 0.135715 O\n0.625245 0.907486 0.603201 O\n0.374755 0.092514 0.396799 O\n0.066672 0.717576 0.046448 O\n0.933328 0.282424 0.953552 O\n0.326554 0.495511 0.818222 O\n0.673446 0.504489 0.181778 O\n0.242028 0.732382 0.775634 O\n0.757972 0.267618 0.224366 O\n0.454181 0.792753 0.292105 O\n0.545819 0.207247 0.707895 O\n0.951459 0.767864 0.317087 O\n0.048541 0.232136 0.682913 O\n0.644435 0.597488 0.405909 O\n0.355565 0.402512 0.594091 O\n0.484575 0.702595 0.017235 O\n0.515425 0.297405 0.982765 O\n0.157555 0.921939 0.590077 O\n0.842445 0.078061 0.409923 O\n",
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{
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"structure_string": "K2 Li1 Co1 F6\n1.0\n0.000000 4.025703 4.025703\n4.025703 0.000000 4.025703\n4.025703 4.025703 0.000000\nK Li Co F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Co\n0.758909 0.241091 0.241091 F\n0.241091 0.758909 0.758909 F\n0.241091 0.758909 0.241091 F\n0.758909 0.241091 0.758909 F\n0.241091 0.241091 0.758909 F\n0.758909 0.758909 0.241091 F\n",
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