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{
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{
"id": "mp-1206669",
"created_at": "2022-09-04T14:47:27.701557Z",
"structure_string": "Rb2 O2\n1.0\n1.969176 -5.267562 0.000000\n1.969176 5.267562 0.000000\n0.000000 0.000000 4.256499\nRb O\n2 2\ndirect\n0.626044 0.373956 0.250000 Rb\n0.373956 0.626044 0.750000 Rb\n0.918590 0.081410 0.250000 O\n0.081410 0.918590 0.750000 O\n",
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{
"id": "mp-573037",
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"structure_string": "Tb4 Mn2 Ni2 O12\n1.0\n5.605733 0.000000 0.000000\n0.000000 5.293633 0.000000\n0.000000 5.245209 7.597722\nTb Mn Ni O\n4 2 2 12\ndirect\n0.570003 0.769758 0.748943 Tb\n0.929997 0.769758 0.248943 Tb\n0.070003 0.230242 0.751057 Tb\n0.429997 0.230242 0.251057 Tb\n0.500000 0.500000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.000000 0.500000 Ni\n0.500000 0.000000 0.000000 Ni\n0.707502 0.259082 0.056039 O\n0.965581 0.636966 0.757430 O\n0.792498 0.259082 0.556039 O\n0.534419 0.636966 0.257430 O\n0.292498 0.740918 0.943961 O\n0.465581 0.363034 0.742570 O\n0.311046 0.150981 0.551845 O\n0.207502 0.740918 0.443961 O\n0.188954 0.150981 0.051845 O\n0.034419 0.363034 0.242570 O\n0.688954 0.849019 0.448155 O\n0.811046 0.849019 0.948155 O\n",
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"volume": 225.46006935361137,
"volume_molar": 6.78876136703405,
"formula_full": "Tb4 Mn2 Ni2 O12",
"formula_reduced": "Tb2MnNiO6",
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"energy": -164.81363769,
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"spacegroup": 14
},
{
"id": "mp-764732",
"created_at": "2022-09-04T14:47:27.685327Z",
"structure_string": "Li4 Co8 P12 O48\n1.0\n8.783619 0.000000 0.000000\n0.000000 8.670389 0.000000\n0.000000 8.570226 12.051021\nLi Co P O\n4 8 12 48\ndirect\n0.474886 0.023828 0.182535 Li\n0.024973 0.594628 0.682842 Li\n0.525114 0.023828 0.682535 Li\n0.975027 0.594628 0.182842 Li\n0.701886 0.630170 0.620295 Co\n0.218008 0.367532 0.882615 Co\n0.797302 0.133827 0.117840 Co\n0.281141 0.866809 0.386569 Co\n0.202698 0.133827 0.617840 Co\n0.718859 0.866809 0.886569 Co\n0.298114 0.630170 0.120295 Co\n0.781992 0.367532 0.382615 Co\n0.998706 0.542192 0.496234 P\n0.859124 0.254051 0.855917 P\n0.144307 0.958108 0.147580 P\n0.356670 0.749541 0.645811 P\n0.645300 0.037464 0.353003 P\n0.505529 0.460826 0.000219 P\n0.001294 0.542192 0.996234 P\n0.855693 0.958108 0.647580 P\n0.140876 0.254051 0.355917 P\n0.354700 0.037464 0.853003 P\n0.643330 0.749541 0.145811 P\n0.494471 0.460826 0.500219 P\n0.382298 0.624938 0.434589 O\n0.590581 0.478543 0.582118 O\n0.348426 0.210803 0.859129 O\n0.656424 0.906600 0.164228 O\n0.901070 0.551282 0.580773 O\n0.825282 0.175027 0.977186 O\n0.023378 0.330037 0.822103 O\n0.264995 0.925243 0.234730 O\n0.086026 0.732158 0.427762 O\n0.983791 0.982754 0.178326 O\n0.196220 0.136369 0.036053 O\n0.744800 0.414058 0.777184 O\n0.239946 0.590737 0.719036 O\n0.691987 0.857770 0.465723 O\n0.484421 0.014884 0.320088 O\n0.583765 0.264704 0.070623 O\n0.524667 0.679298 0.673189 O\n0.322497 0.828711 0.523278 O\n0.761406 0.076579 0.262942 O\n0.394977 0.465762 0.917250 O\n0.858661 0.780911 0.645240 O\n0.095237 0.519238 0.916846 O\n0.167917 0.102683 0.332993 O\n0.888784 0.377270 0.067292 O\n0.617702 0.624938 0.934589 O\n0.343576 0.906600 0.664228 O\n0.409419 0.478543 0.082118 O\n0.651574 0.210803 0.359129 O\n0.098930 0.551282 0.080773 O\n0.735005 0.925243 0.734730 O\n0.174718 0.175027 0.477186 O\n0.976622 0.330037 0.322103 O\n0.913974 0.732158 0.927762 O\n0.016209 0.982754 0.678326 O\n0.803780 0.136369 0.536053 O\n0.255200 0.414058 0.277184 O\n0.760054 0.590737 0.219036 O\n0.308013 0.857770 0.965723 O\n0.515579 0.014884 0.820088 O\n0.416235 0.264704 0.570623 O\n0.238594 0.076579 0.762942 O\n0.475333 0.679298 0.173189 O\n0.677503 0.828711 0.023278 O\n0.605023 0.465762 0.417250 O\n0.832083 0.102683 0.832993 O\n0.141339 0.780911 0.145240 O\n0.904763 0.519238 0.416846 O\n0.111216 0.377270 0.567292 O\n",
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"elements": [
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"volume": 917.774349070204,
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"formula_full": "Li4 Co8 P12 O48",
"formula_reduced": "LiCo2(PO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -510.85098465,
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"updated_at": "2021-11-28T01:38:12.343000Z",
"spacegroup": 7
},
{
"id": "mp-630760",
"created_at": "2022-09-04T14:47:27.693242Z",
"structure_string": "K2 Hg2 C6 S6 N6\n1.0\n4.170100 0.000000 0.000000\n0.000000 11.398816 0.000000\n0.000000 4.951905 10.331929\nK Hg C S N\n2 2 6 6 6\ndirect\n0.250000 0.719475 0.400529 K\n0.750000 0.280525 0.599471 K\n0.750000 0.735399 0.850448 Hg\n0.250000 0.264601 0.149552 Hg\n0.750000 0.542210 0.716970 C\n0.250000 0.972819 0.638027 C\n0.750000 0.027181 0.361973 C\n0.250000 0.202841 0.906260 C\n0.250000 0.457790 0.283030 C\n0.750000 0.797159 0.093740 C\n0.250000 0.816996 0.668835 S\n0.750000 0.900028 0.937732 S\n0.750000 0.503649 0.874595 S\n0.250000 0.099972 0.062268 S\n0.750000 0.183004 0.331165 S\n0.250000 0.496351 0.125405 S\n0.750000 0.915914 0.383712 N\n0.750000 0.729100 0.205733 N\n0.750000 0.568304 0.605350 N\n0.250000 0.270900 0.794267 N\n0.250000 0.084086 0.616288 N\n0.250000 0.431696 0.394650 N\n",
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"density": 2.799136911196693,
"density_atomic": 0.04479556873164975,
"volume": 491.12000635134643,
"volume_molar": 13.443608219545009,
"formula_full": "K2 Hg2 C6 S6 N6",
"formula_reduced": "KHgC3(SN)3",
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"energy": -137.80056266,
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"spacegroup": 11
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{
"id": "mp-558509",
"created_at": "2022-09-04T14:47:27.723221Z",
"structure_string": "Ba4 V4 Si8 O28\n1.0\n6.342023 -0.009583 4.393121\n-1.745181 6.097185 4.393122\n-4.611309 -6.106759 6.643681\nBa V Si O\n4 4 8 28\ndirect\n0.500001 0.999999 0.750000 Ba\n0.999999 0.500001 0.250000 Ba\n0.999999 0.500001 0.750000 Ba\n0.500001 0.999999 0.250000 Ba\n0.842171 0.842171 0.500000 V\n0.657823 0.657823 0.000001 V\n0.342131 0.342131 0.000000 V\n0.157868 0.157868 0.500000 V\n0.492416 0.507587 0.723972 Si\n0.992413 0.007584 0.223972 Si\n0.223971 0.776032 0.007585 Si\n0.723968 0.276029 0.507585 Si\n0.276029 0.723968 0.492415 Si\n0.776032 0.223972 0.992415 Si\n0.007584 0.992413 0.776028 Si\n0.507587 0.492416 0.276028 Si\n0.200716 0.200716 0.000000 O\n0.700699 0.700699 0.500000 O\n0.299285 0.299285 0.500000 O\n0.799304 0.799304 0.000000 O\n0.369342 0.630656 0.360069 O\n0.869344 0.130658 0.860069 O\n0.130658 0.869344 0.139931 O\n0.630656 0.369342 0.639931 O\n0.860069 0.139934 0.130658 O\n0.360066 0.639932 0.630658 O\n0.639932 0.360066 0.369342 O\n0.139934 0.860068 0.869342 O\n0.308311 0.928095 0.487912 O\n0.808312 0.428090 0.987912 O\n0.571906 0.191689 0.987913 O\n0.071910 0.691688 0.487913 O\n0.369710 0.393883 0.809891 O\n0.869712 0.893886 0.309890 O\n0.130291 0.106117 0.690109 O\n0.630288 0.606114 0.190110 O\n0.928094 0.308311 0.512087 O\n0.428090 0.808312 0.012087 O\n0.106117 0.130290 0.309892 O\n0.606114 0.630288 0.809890 O\n0.191689 0.571905 0.012088 O\n0.691688 0.071910 0.512088 O\n0.393883 0.369710 0.190109 O\n0.893886 0.869712 0.690110 O\n",
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"formula_full": "Ba4 V4 Si8 O28",
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{
"id": "mp-780134",
"created_at": "2022-09-04T14:47:27.734519Z",
"structure_string": "Li4 Ti3 V2 Cr3 O16\n1.0\n2.966619 5.114391 0.000000\n-2.966619 5.114391 0.000000\n0.000000 0.146314 9.554070\nLi Ti V Cr O\n4 3 2 3 16\ndirect\n0.333732 0.333732 0.891305 Li\n0.003851 0.003851 0.993152 Li\n0.002125 0.002125 0.497917 Li\n0.665724 0.665724 0.397943 Li\n0.165522 0.663636 0.214528 Ti\n0.663636 0.165522 0.214528 Ti\n0.826771 0.826771 0.719105 Ti\n0.328551 0.328551 0.493072 V\n0.662339 0.662339 0.986364 V\n0.170649 0.170649 0.212462 Cr\n0.340627 0.823783 0.713131 Cr\n0.823783 0.340627 0.713131 Cr\n0.165899 0.665523 0.596228 O\n0.477764 0.477764 0.340352 O\n0.340753 0.340753 0.103524 O\n0.998681 0.998681 0.311680 O\n0.996386 0.996386 0.806994 O\n0.665523 0.165899 0.596228 O\n0.041626 0.483138 0.340857 O\n0.483138 0.041626 0.340857 O\n0.837865 0.837865 0.107386 O\n0.173567 0.173567 0.593798 O\n0.522824 0.960456 0.840156 O\n0.960456 0.522824 0.840156 O\n0.672560 0.672560 0.603534 O\n0.326285 0.831838 0.101156 O\n0.516409 0.516409 0.837011 O\n0.831838 0.326285 0.101156 O\n",
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"volume": 289.9172894569981,
"volume_molar": 6.23543830667038,
"formula_full": "Li4 Ti3 V2 Cr3 O16",
"formula_reduced": "Li4Ti3V2Cr3O16",
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"spacegroup": 8
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{
"id": "mp-684950",
"created_at": "2022-09-04T14:47:28.022314Z",
"structure_string": "K1 Na1 Zr2 Be1 P4 O16\n1.0\n7.436959 0.000000 0.000000\n-1.935029 7.597377 0.000000\n-3.343055 -3.330752 6.371033\nK Na Zr Be P O\n1 1 2 1 4 16\ndirect\n0.253269 0.953168 0.397911 K\n0.961509 0.057880 0.927526 Na\n0.336147 0.757565 0.924746 Zr\n0.420319 0.538927 0.480177 Zr\n0.888476 0.548056 0.237762 Be\n0.635533 0.414626 0.779193 P\n0.720485 0.790750 0.416215 P\n0.869499 0.252999 0.612928 P\n0.674311 0.250437 0.305245 P\n0.689427 0.450450 0.995366 O\n0.742001 0.578391 0.740758 O\n0.126897 0.873517 0.822917 O\n0.385774 0.329812 0.617950 O\n0.714056 0.238331 0.709346 O\n0.423260 0.737335 0.709452 O\n0.881272 0.757075 0.349113 O\n0.125914 0.370169 0.196152 O\n0.864201 0.424368 0.354291 O\n0.484066 0.296053 0.299009 O\n0.162738 0.878899 0.026344 O\n0.508612 0.770140 0.232255 O\n0.091369 0.430360 0.763196 O\n0.609107 0.057253 0.123642 O\n0.131882 0.571158 0.260648 O\n0.888874 0.051383 0.585160 O\n",
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"formula_reduced": "KNaZr2Be(PO4)4",
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{
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"created_at": "2022-09-04T14:47:28.026498Z",
"structure_string": "K1 Fe2 Mo2 O10\n1.0\n3.001592 5.059159 0.000000\n-3.001592 5.059159 0.000000\n0.000000 3.633433 7.751750\nK Fe Mo O\n1 2 2 10\ndirect\n0.500000 0.500000 0.500000 K\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.070517 0.070517 0.743929 Mo\n0.929483 0.929483 0.256071 Mo\n0.307369 0.307369 0.083883 O\n0.692631 0.692631 0.916117 O\n0.192881 0.714536 0.783987 O\n0.714536 0.192881 0.783987 O\n0.807119 0.285464 0.216013 O\n0.285464 0.807119 0.216013 O\n0.192669 0.192669 0.527154 O\n0.807331 0.807331 0.472846 O\n0.173846 0.173846 0.883576 O\n0.826154 0.826154 0.116424 O\n",
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{
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"structure_string": "Nd3 Ti1\n1.0\n4.931576 0.000000 0.000000\n0.000000 4.931576 0.000000\n0.000000 0.000000 4.931576\nNd Ti\n3 1\ndirect\n0.000000 0.500000 0.500000 Nd\n0.500000 0.000000 0.500000 Nd\n0.500000 0.500000 0.000000 Nd\n0.000000 0.000000 0.000000 Ti\n",
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