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{
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{
"id": "mp-1113935",
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"structure_string": "Rb2 Ti1 Hg1 F6\n1.0\n0.000000 4.852445 4.852445\n4.852445 0.000000 4.852445\n4.852445 4.852445 0.000000\nRb Ti Hg F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.500000 Hg\n0.195100 0.195100 0.804900 F\n0.195100 0.804900 0.804900 F\n0.804900 0.804900 0.195100 F\n0.195100 0.804900 0.195100 F\n0.804900 0.195100 0.804900 F\n0.804900 0.195100 0.195100 F\n",
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},
{
"id": "mp-1219566",
"created_at": "2022-09-04T14:42:06.184043Z",
"structure_string": "Rb4 Ti4 Nb4 O20\n1.0\n3.856568 0.000000 0.000000\n0.000000 6.525682 0.000000\n0.000000 0.000000 19.384314\nRb Ti Nb O\n4 4 4 20\ndirect\n0.250000 0.796621 0.193917 Rb\n0.250000 0.296621 0.306083 Rb\n0.750000 0.203379 0.806083 Rb\n0.750000 0.703379 0.693917 Rb\n0.250000 0.314148 0.967804 Ti\n0.250000 0.814148 0.532196 Ti\n0.750000 0.685852 0.032196 Ti\n0.750000 0.185852 0.467804 Ti\n0.250000 0.766353 0.894123 Nb\n0.250000 0.266353 0.605877 Nb\n0.750000 0.233647 0.105877 Nb\n0.750000 0.733647 0.394123 Nb\n0.250000 0.240413 0.077009 O\n0.250000 0.740413 0.422991 O\n0.750000 0.759587 0.922991 O\n0.750000 0.259587 0.577009 O\n0.250000 0.830950 0.803183 O\n0.250000 0.330950 0.696817 O\n0.750000 0.169050 0.196817 O\n0.750000 0.669050 0.303183 O\n0.250000 0.460929 0.884782 O\n0.250000 0.960929 0.615218 O\n0.750000 0.539071 0.115218 O\n0.750000 0.039071 0.384782 O\n0.250000 0.063161 0.930002 O\n0.250000 0.563161 0.569998 O\n0.750000 0.936839 0.069998 O\n0.750000 0.436839 0.430002 O\n0.250000 0.646946 0.009628 O\n0.250000 0.146946 0.490372 O\n0.750000 0.353054 0.990372 O\n0.750000 0.853054 0.509628 O\n",
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"elements": [
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"volume": 487.83992033304753,
"volume_molar": 9.180752089352495,
"formula_full": "Rb4 Ti4 Nb4 O20",
"formula_reduced": "RbTiNbO5",
"formula_anonymous": "ABCD5",
"energy": -274.23490471,
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"energy_uncorrected": -260.49490471,
"band_gap": 2.6967,
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"updated_at": "2021-11-28T01:35:46.283000Z",
"spacegroup": 62
},
{
"id": "mp-1219552",
"created_at": "2022-09-04T14:39:47.228471Z",
"structure_string": "Rb2 Ti6 Nb2 O18\n1.0\n3.851863 0.000000 0.000000\n0.000000 6.437830 0.000000\n0.000000 0.000000 15.173721\nRb Ti Nb O\n2 6 2 18\ndirect\n0.500000 0.211547 0.248645 Rb\n0.000000 0.788453 0.748645 Rb\n0.000000 0.303010 0.465037 Ti\n0.000000 0.306030 0.043702 Ti\n0.500000 0.693970 0.543702 Ti\n0.500000 0.696990 0.965037 Ti\n0.000000 0.752945 0.122325 Ti\n0.500000 0.247055 0.622325 Ti\n0.000000 0.753681 0.368674 Nb\n0.500000 0.246319 0.868674 Nb\n0.000000 0.653412 0.991406 O\n0.000000 0.652161 0.510391 O\n0.500000 0.347839 0.010391 O\n0.500000 0.346588 0.491406 O\n0.000000 0.054346 0.413633 O\n0.000000 0.053725 0.089103 O\n0.500000 0.946275 0.589103 O\n0.500000 0.945654 0.913633 O\n0.000000 0.823937 0.247748 O\n0.500000 0.176063 0.747748 O\n0.000000 0.453781 0.355922 O\n0.000000 0.461162 0.145325 O\n0.500000 0.538838 0.645325 O\n0.500000 0.546219 0.855922 O\n0.000000 0.243622 0.900905 O\n0.000000 0.247143 0.597184 O\n0.500000 0.752857 0.097184 O\n0.500000 0.756378 0.400905 O\n",
"nsites": 28,
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"elements": [
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],
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"density_atomic": 0.07441416287524578,
"volume": 376.27245833486796,
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"formula_full": "Rb2 Ti6 Nb2 O18",
"formula_reduced": "RbTi3NbO9",
"formula_anonymous": "ABC3D9",
"energy": -250.15618132,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.657000Z",
"spacegroup": 31
},
{
"id": "mp-1106402",
"created_at": "2022-09-04T14:47:30.019922Z",
"structure_string": "Rb4 Ti2 O2 F10\n1.0\n4.441443 -4.950813 0.000000\n4.441443 4.950813 0.000000\n0.000000 0.000000 8.071376\nRb Ti O F\n4 2 2 10\ndirect\n0.491624 0.919185 0.250000 Rb\n0.080815 0.508376 0.750000 Rb\n0.508376 0.080815 0.750000 Rb\n0.919185 0.491624 0.250000 Rb\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.522246 0.522246 0.750000 O\n0.477754 0.477754 0.250000 O\n0.191724 0.808276 0.500000 F\n0.191724 0.808276 0.000000 F\n0.808276 0.191724 0.500000 F\n0.808276 0.191724 0.000000 F\n0.790838 0.790838 0.498462 F\n0.209162 0.209162 0.501538 F\n0.790838 0.790838 0.001538 F\n0.209162 0.209162 0.998462 F\n0.997056 0.997056 0.250000 F\n0.002944 0.002944 0.750000 F\n",
"nsites": 18,
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"elements": [
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"O",
"F"
],
"chemical_system": "F-O-Rb-Ti",
"density": 3.0856287620108196,
"density_atomic": 0.05071008222878046,
"volume": 354.95899846488743,
"volume_molar": 11.875628071023199,
"formula_full": "Rb4 Ti2 O2 F10",
"formula_reduced": "Rb2TiOF5",
"formula_anonymous": "ABC2D5",
"energy": -101.34724705,
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"updated_at": "2021-11-28T01:38:12.418000Z",
"spacegroup": 63
},
{
"id": "mp-1209633",
"created_at": "2022-09-04T14:43:03.001945Z",
"structure_string": "Rb8 Ti8 P12 O48\n1.0\n10.086295 0.000000 0.000000\n0.000000 10.086295 0.000000\n0.000000 0.000000 10.086295\nRb Ti P O\n8 8 12 48\ndirect\n0.042291 0.042291 0.042291 Rb\n0.457709 0.957709 0.542291 Rb\n0.957709 0.542291 0.457709 Rb\n0.542291 0.457709 0.957709 Rb\n0.820259 0.820259 0.820259 Rb\n0.679741 0.179741 0.320259 Rb\n0.179741 0.320259 0.679741 Rb\n0.320259 0.679741 0.179741 Rb\n0.607593 0.607593 0.607593 Ti\n0.892407 0.392407 0.107593 Ti\n0.392407 0.107593 0.892407 Ti\n0.107593 0.892407 0.392407 Ti\n0.336288 0.336288 0.336288 Ti\n0.163712 0.663712 0.836288 Ti\n0.663712 0.836288 0.163712 Ti\n0.836288 0.163712 0.663712 Ti\n0.020906 0.207037 0.375608 P\n0.479094 0.792963 0.875608 P\n0.979094 0.707037 0.124392 P\n0.375608 0.020906 0.207037 P\n0.520906 0.292963 0.624392 P\n0.875608 0.479094 0.792963 P\n0.124392 0.979094 0.707037 P\n0.624392 0.520906 0.292963 P\n0.207037 0.375608 0.020906 P\n0.707037 0.124392 0.979094 P\n0.292963 0.624392 0.520906 P\n0.792963 0.875608 0.479094 P\n0.017045 0.059042 0.334301 O\n0.482955 0.940958 0.834301 O\n0.982955 0.559042 0.165699 O\n0.334301 0.017045 0.059042 O\n0.517045 0.440958 0.665699 O\n0.834301 0.482955 0.940958 O\n0.165699 0.982955 0.559042 O\n0.665699 0.517045 0.440958 O\n0.059042 0.334301 0.017045 O\n0.559042 0.165699 0.982955 O\n0.440958 0.665699 0.517045 O\n0.940958 0.834301 0.482955 O\n0.164394 0.256231 0.397552 O\n0.335606 0.743769 0.897552 O\n0.835606 0.756231 0.102448 O\n0.397552 0.164394 0.256231 O\n0.664394 0.243769 0.602448 O\n0.897552 0.335606 0.743769 O\n0.102448 0.835606 0.756231 O\n0.602448 0.664394 0.243769 O\n0.256231 0.397552 0.164394 O\n0.756231 0.102448 0.835606 O\n0.243769 0.602448 0.664394 O\n0.743769 0.897552 0.335606 O\n0.270651 0.495337 0.440128 O\n0.229349 0.504663 0.940128 O\n0.729349 0.995337 0.059872 O\n0.440128 0.270651 0.495337 O\n0.770651 0.004663 0.559872 O\n0.940128 0.229349 0.504663 O\n0.059872 0.729349 0.995337 O\n0.559872 0.770651 0.004663 O\n0.495337 0.440128 0.270651 O\n0.995337 0.059872 0.729349 O\n0.004663 0.559872 0.770651 O\n0.504663 0.940128 0.229349 O\n0.047359 0.790597 0.233844 O\n0.452641 0.209403 0.733844 O\n0.952641 0.290597 0.266156 O\n0.233844 0.047359 0.790597 O\n0.547359 0.709403 0.766156 O\n0.733844 0.452641 0.209403 O\n0.266156 0.952641 0.290597 O\n0.766156 0.547359 0.709403 O\n0.790597 0.233844 0.047359 O\n0.290597 0.266156 0.952641 O\n0.709403 0.766156 0.547359 O\n0.209403 0.733844 0.452641 O\n",
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],
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"formula_full": "Rb8 Ti8 P12 O48",
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},
{
"id": "mp-555319",
"created_at": "2022-09-04T14:42:57.768725Z",
"structure_string": "Rb12 Ti12 P20 O80\n1.0\n6.375058 0.000000 0.000000\n0.000000 15.085318 0.000000\n0.000000 0.000000 18.679486\nRb Ti P O\n12 12 20 80\ndirect\n0.633001 0.472225 0.849056 Rb\n0.659530 0.750000 0.826644 Rb\n0.366999 0.027775 0.349056 Rb\n0.633001 0.527775 0.650944 Rb\n0.366999 0.527775 0.150944 Rb\n0.633001 0.027775 0.849056 Rb\n0.633001 0.972225 0.650944 Rb\n0.659530 0.250000 0.673356 Rb\n0.340470 0.750000 0.326644 Rb\n0.340470 0.250000 0.173356 Rb\n0.366999 0.972225 0.150944 Rb\n0.366999 0.472225 0.349056 Rb\n0.254723 0.250000 0.853074 Ti\n0.756419 0.368203 0.047117 Ti\n0.756419 0.631797 0.452883 Ti\n0.243581 0.131797 0.547117 Ti\n0.756419 0.868203 0.452883 Ti\n0.254723 0.750000 0.646926 Ti\n0.243581 0.631797 0.952883 Ti\n0.243581 0.368203 0.547117 Ti\n0.745277 0.750000 0.146926 Ti\n0.745277 0.250000 0.353074 Ti\n0.756419 0.131797 0.047117 Ti\n0.243581 0.868203 0.952883 Ti\n0.745595 0.101031 0.495558 P\n0.243066 0.250000 0.398379 P\n0.745595 0.398969 0.495558 P\n0.254405 0.601031 0.504442 P\n0.146468 0.595899 0.775667 P\n0.745595 0.601031 0.004442 P\n0.146468 0.404101 0.724333 P\n0.853532 0.904101 0.275667 P\n0.853532 0.095899 0.224333 P\n0.243066 0.750000 0.101621 P\n0.745595 0.898969 0.004442 P\n0.254405 0.898969 0.504442 P\n0.853532 0.404101 0.224333 P\n0.146468 0.904101 0.775667 P\n0.254405 0.101031 0.995558 P\n0.756934 0.250000 0.898379 P\n0.254405 0.398969 0.995558 P\n0.853532 0.595899 0.275667 P\n0.756934 0.750000 0.601621 P\n0.146468 0.095899 0.724333 P\n0.744277 0.002037 0.477489 O\n0.088471 0.098805 0.225088 O\n0.753939 0.835577 0.556443 O\n0.954925 0.250000 0.850411 O\n0.255723 0.997963 0.522511 O\n0.911529 0.401195 0.725088 O\n0.261573 0.343341 0.925575 O\n0.432994 0.250000 0.346728 O\n0.748413 0.396594 0.149996 O\n0.246061 0.335577 0.443557 O\n0.059904 0.874698 0.458626 O\n0.940096 0.374698 0.541374 O\n0.246061 0.664423 0.056443 O\n0.255723 0.497963 0.977489 O\n0.251587 0.603406 0.850004 O\n0.744277 0.502037 0.022511 O\n0.738252 0.840617 0.224074 O\n0.555673 0.374896 0.543982 O\n0.251587 0.103406 0.649996 O\n0.261748 0.659383 0.724074 O\n0.261748 0.159383 0.775926 O\n0.261573 0.843341 0.574425 O\n0.432994 0.750000 0.153272 O\n0.255723 0.502037 0.522511 O\n0.236686 0.500000 0.750000 O\n0.738252 0.659383 0.224074 O\n0.738252 0.159383 0.275926 O\n0.236686 0.000000 0.750000 O\n0.251587 0.896594 0.850004 O\n0.763314 0.500000 0.250000 O\n0.088471 0.901195 0.274912 O\n0.248625 0.750000 0.931505 O\n0.246061 0.164423 0.443557 O\n0.911529 0.598805 0.774912 O\n0.744277 0.497963 0.477489 O\n0.753939 0.335577 0.943557 O\n0.940096 0.125302 0.541374 O\n0.444327 0.625104 0.456018 O\n0.059904 0.374698 0.041374 O\n0.738427 0.156659 0.425575 O\n0.753939 0.664423 0.556443 O\n0.753939 0.164423 0.943557 O\n0.444327 0.874896 0.456018 O\n0.045075 0.750000 0.149589 O\n0.954925 0.750000 0.649589 O\n0.261573 0.656659 0.574425 O\n0.555673 0.125104 0.543982 O\n0.738427 0.843341 0.074425 O\n0.567006 0.750000 0.653272 O\n0.261748 0.340617 0.775926 O\n0.751375 0.250000 0.068495 O\n0.738427 0.343341 0.425575 O\n0.059904 0.125302 0.041374 O\n0.940096 0.625302 0.958626 O\n0.059904 0.625302 0.458626 O\n0.444327 0.125104 0.043982 O\n0.763314 0.000000 0.250000 O\n0.555673 0.625104 0.956018 O\n0.261573 0.156659 0.925575 O\n0.255723 0.002037 0.977489 O\n0.444327 0.374896 0.043982 O\n0.567006 0.250000 0.846728 O\n0.248625 0.250000 0.568495 O\n0.748413 0.603406 0.350004 O\n0.261748 0.840617 0.724074 O\n0.940096 0.874698 0.958626 O\n0.744277 0.997963 0.022511 O\n0.738252 0.340617 0.275926 O\n0.251587 0.396594 0.649996 O\n0.246061 0.835577 0.056443 O\n0.045075 0.250000 0.350411 O\n0.748413 0.896594 0.350004 O\n0.555673 0.874896 0.956018 O\n0.911529 0.901195 0.774912 O\n0.751375 0.750000 0.431505 O\n0.748413 0.103406 0.149996 O\n0.088471 0.598805 0.274912 O\n0.911529 0.098805 0.725088 O\n0.738427 0.656659 0.074425 O\n0.088471 0.401195 0.225088 O\n",
"nsites": 124,
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"elements": [
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"volume": 1796.4020068014538,
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"formula_full": "Rb12 Ti12 P20 O80",
"formula_reduced": "Rb3Ti3(PO4)5",
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"energy": -980.29783248,
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"updated_at": "2021-11-28T01:35:58.498000Z",
"spacegroup": 57
},
{
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"id": "mp-17495",
"created_at": "2022-09-04T14:39:17.445014Z",
"structure_string": "Rb4 Ti4 P8 O28\n1.0\n10.432680 0.000000 0.000000\n0.000000 7.670572 0.000000\n0.000000 2.277524 8.043821\nRb Ti P O\n4 4 8 28\ndirect\n0.182824 0.189298 0.944580 Rb\n0.682824 0.810702 0.555420 Rb\n0.817176 0.810702 0.055420 Rb\n0.317176 0.189298 0.444580 Rb\n0.898355 0.237699 0.241215 Ti\n0.398355 0.762301 0.258785 Ti\n0.101645 0.762301 0.758785 Ti\n0.601645 0.237699 0.741215 Ti\n0.597472 0.131662 0.171653 P\n0.097472 0.868338 0.328347 P\n0.402528 0.868338 0.828347 P\n0.902528 0.131662 0.671653 P\n0.634368 0.435619 0.313781 P\n0.134368 0.564381 0.186219 P\n0.365632 0.564381 0.686219 P\n0.865632 0.435619 0.813781 P\n0.589313 0.154115 0.985152 O\n0.089313 0.845885 0.514848 O\n0.410687 0.845885 0.014848 O\n0.910687 0.154115 0.485152 O\n0.499446 0.997567 0.270969 O\n0.999446 0.002433 0.229031 O\n0.500554 0.002433 0.729031 O\n0.000554 0.997567 0.770969 O\n0.733618 0.083754 0.239111 O\n0.233618 0.916246 0.260889 O\n0.266382 0.916246 0.760889 O\n0.766382 0.083754 0.739111 O\n0.559065 0.328014 0.197611 O\n0.059065 0.671986 0.302389 O\n0.440935 0.671986 0.802389 O\n0.940935 0.328014 0.697611 O\n0.723312 0.445331 0.766810 O\n0.223312 0.554669 0.733190 O\n0.276688 0.554669 0.233190 O\n0.776688 0.445331 0.266810 O\n0.892318 0.324109 0.993291 O\n0.392318 0.675891 0.506709 O\n0.107682 0.675891 0.006709 O\n0.607682 0.324109 0.493291 O\n0.924283 0.624561 0.771476 O\n0.424283 0.375439 0.728524 O\n0.075717 0.375439 0.228524 O\n0.575717 0.624561 0.271476 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Rb",
"Ti",
"P",
"O"
],
"chemical_system": "O-P-Rb-Ti",
"density": 3.170696670112609,
"density_atomic": 0.06835442612702239,
"volume": 643.7037437522365,
"volume_molar": 8.810169437761225,
"formula_full": "Rb4 Ti4 P8 O28",
"formula_reduced": "RbTiP2O7",
"formula_anonymous": "ABC2D7",
"energy": -344.00680001,
"energy_per_atom": -7.8183363638636365,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -324.77080001,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.0011163,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:43.530000Z",
"spacegroup": 14
}
]
}