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{
"id": "mp-1233895",
"created_at": "2022-09-04T14:47:55.822882Z",
"structure_string": "Rb2 Ba8 Ca1 Sb6 O2\n1.0\n8.416777 -0.319144 -3.990720\n-2.338251 8.726434 -4.208538\n-0.102184 -0.409435 10.499798\nRb Ba Ca Sb O\n2 8 1 6 2\ndirect\n0.044463 0.036222 0.058728 Rb\n0.494422 0.492496 0.002327 Rb\n0.494539 0.689868 0.690478 Ba\n0.196866 0.981683 0.679094 Ba\n0.795881 0.023048 0.338694 Ba\n0.068494 0.490974 0.673226 Ba\n0.512354 0.317150 0.301289 Ba\n0.683328 0.056492 0.697705 Ba\n0.967927 0.518033 0.258817 Ba\n0.278583 0.772693 0.260570 Ba\n0.754113 0.412306 0.743865 Ca\n0.860547 0.723225 0.060126 Sb\n0.624569 0.105669 0.010988 Sb\n0.082034 0.329791 0.933450 Sb\n0.383385 0.892401 0.000630 Sb\n0.339643 0.254087 0.540916 Sb\n0.753064 0.722140 0.483893 Sb\n0.775871 0.312437 0.519431 O\n0.254204 0.740713 0.483273 O\n",
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},
{
"id": "mp-558369",
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"structure_string": "K4 Li2 V2 O8\n1.0\n3.935233 4.240789 0.000000\n-3.935233 4.240789 0.000000\n0.000000 0.051999 7.630650\nK Li V O\n4 2 2 8\ndirect\n0.297102 0.297102 0.177658 K\n0.218521 0.781479 0.500000 K\n0.702898 0.702898 0.822342 K\n0.781479 0.218521 0.500000 K\n0.177549 0.822451 0.000000 Li\n0.822451 0.177549 0.000000 Li\n0.285617 0.285617 0.755381 V\n0.714383 0.714383 0.244619 V\n0.793993 0.434069 0.171534 O\n0.906032 0.906032 0.157911 O\n0.434069 0.793993 0.171534 O\n0.093968 0.093968 0.842089 O\n0.722339 0.722339 0.473114 O\n0.565931 0.206007 0.828466 O\n0.206007 0.565931 0.828466 O\n0.277661 0.277661 0.526886 O\n",
"nsites": 16,
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],
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"volume": 254.68809545611714,
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"formula_full": "K4 Li2 V2 O8",
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"energy": -104.11555644,
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"updated_at": "2021-11-28T01:38:09.533000Z",
"spacegroup": 12
},
{
"id": "mp-1080354",
"created_at": "2022-09-04T14:47:40.349372Z",
"structure_string": "Ce8 Se16\n1.0\n-4.825028 4.825028 18.699230\n4.825028 -4.825028 18.699230\n4.825028 4.825028 -18.699230\nCe Se\n8 16\ndirect\n0.432252 0.310157 0.621972 Ce\n0.688186 0.810281 0.378028 Ce\n0.317748 0.439719 0.377905 Ce\n0.061814 0.939843 0.622095 Ce\n0.689843 0.567748 0.378028 Ce\n0.189719 0.311814 0.621972 Ce\n0.560281 0.682252 0.622095 Ce\n0.060157 0.938186 0.377905 Ce\n0.375000 0.414430 0.539430 Se\n0.875000 0.835570 0.460570 Se\n0.585570 0.625000 0.460570 Se\n0.164430 0.125000 0.539430 Se\n0.552433 0.552433 0.000000 Se\n0.197567 0.697567 0.500000 Se\n0.447567 0.447567 0.000000 Se\n0.302433 0.802433 0.500000 Se\n0.568529 0.068529 0.500000 Se\n0.181471 0.181471 0.000000 Se\n0.931471 0.431471 0.500000 Se\n0.818529 0.818529 0.000000 Se\n0.783614 0.783614 0.567229 Se\n0.216386 0.216386 0.432771 Se\n0.966386 0.033614 0.500000 Se\n0.533614 0.466386 0.500000 Se\n",
"nsites": 24,
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"elements": [
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],
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"volume": 1741.3392558614244,
"volume_molar": 43.6941254571298,
"formula_full": "Ce8 Se16",
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"updated_at": "2021-11-28T01:38:19.957000Z",
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},
{
"id": "mp-705494",
"created_at": "2022-09-04T14:47:37.877809Z",
"structure_string": "K4 B20 H26 O4\n1.0\n7.117857 0.000000 0.000000\n-0.784571 7.775070 0.000000\n-0.461557 -3.324293 10.586354\nK B H O\n4 20 26 4\ndirect\n0.688973 0.748817 0.932266 K\n0.311027 0.251183 0.067734 K\n0.709109 0.057279 0.376554 K\n0.290891 0.942721 0.623446 K\n0.265868 0.976795 0.338291 B\n0.734132 0.023205 0.661709 B\n0.085617 0.963427 0.229267 B\n0.914383 0.036573 0.770733 B\n0.082653 0.815013 0.329272 B\n0.917347 0.184987 0.670728 B\n0.318907 0.760411 0.284672 B\n0.681093 0.239589 0.715328 B\n0.320881 0.908081 0.184926 B\n0.679119 0.091919 0.815074 B\n0.947510 0.744053 0.177827 B\n0.052490 0.255947 0.822173 B\n0.111859 0.601330 0.216714 B\n0.888141 0.398670 0.783286 B\n0.279571 0.668095 0.114624 B\n0.720429 0.331905 0.885376 B\n0.115914 0.810110 0.075834 B\n0.884086 0.189890 0.924166 B\n0.047382 0.586947 0.062123 B\n0.952618 0.413053 0.937877 B\n0.333241 0.103315 0.425077 H\n0.666759 0.896685 0.574923 H\n0.007351 0.095072 0.234737 H\n0.992649 0.904928 0.765263 H\n0.998355 0.813752 0.420999 H\n0.001645 0.186248 0.579001 H\n0.445464 0.710985 0.336786 H\n0.554536 0.289015 0.663214 H\n0.450990 0.989235 0.150683 H\n0.549010 0.010765 0.849317 H\n0.776968 0.737884 0.178238 H\n0.223032 0.262116 0.821762 H\n0.087414 0.466422 0.250140 H\n0.912586 0.533578 0.749860 H\n0.404664 0.594476 0.058499 H\n0.595336 0.405524 0.941501 H\n0.904421 0.137689 0.015231 H\n0.095579 0.862311 0.984769 H\n0.760280 0.403393 0.187716 H\n0.239720 0.596607 0.812284 H\n0.649026 0.439086 0.307809 H\n0.350974 0.560914 0.692191 H\n0.119443 0.550966 0.544031 H\n0.880557 0.449034 0.455969 H\n0.225133 0.518944 0.420767 H\n0.774867 0.481056 0.579233 H\n0.343484 0.649337 0.774464 O\n0.656516 0.350663 0.225536 O\n0.757094 0.465864 0.488283 O\n0.242906 0.534136 0.511717 O\n",
"nsites": 54,
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"elements": [
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],
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"density": 1.3117728766449435,
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"volume": 585.8682714050386,
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"formula_full": "K4 B20 H26 O4",
"formula_reduced": "K2B10H13O2",
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"energy": -272.94219846,
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"updated_at": "2021-11-28T01:38:08.697000Z",
"spacegroup": 2
},
{
"id": "mp-759726",
"created_at": "2022-09-04T14:47:56.144907Z",
"structure_string": "Li8 Mn4 Si4 O16\n1.0\n-0.042670 0.000832 5.092833\n-6.374429 -0.000092 -0.055518\n-0.000140 -10.897455 -0.001779\nLi Mn Si O\n8 4 4 16\ndirect\n0.181375 0.000460 0.587606 Li\n0.318420 0.499518 0.087674 Li\n0.181384 0.498090 0.587593 Li\n0.681536 0.500432 0.913071 Li\n0.818632 0.501828 0.413245 Li\n0.681502 0.998236 0.913183 Li\n0.818614 0.999395 0.413141 Li\n0.318431 0.001807 0.087639 Li\n0.181030 0.749080 0.833386 Mn\n0.818908 0.251120 0.167471 Mn\n0.318938 0.750987 0.333848 Mn\n0.681088 0.248797 0.666940 Mn\n0.825437 0.750844 0.161455 Si\n0.674377 0.749033 0.661296 Si\n0.325588 0.250820 0.339492 Si\n0.174560 0.249334 0.839306 Si\n0.150133 0.750673 0.157487 O\n0.349688 0.749500 0.657185 O\n0.650306 0.250686 0.343620 O\n0.849926 0.249190 0.843264 O\n0.770016 0.749596 0.807619 O\n0.729983 0.750597 0.307574 O\n0.270105 0.249159 0.693199 O\n0.229984 0.250700 0.193148 O\n0.712094 0.963202 0.092152 O\n0.787991 0.961017 0.591763 O\n0.711884 0.538674 0.091911 O\n0.787567 0.536806 0.592136 O\n0.212232 0.462969 0.408707 O\n0.288024 0.461613 0.908797 O\n0.212164 0.038735 0.408911 O\n0.288067 0.037096 0.908661 O\n",
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],
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},
{
"id": "mp-1211058",
"created_at": "2022-09-04T14:47:39.149045Z",
"structure_string": "Nd20 B16 O48\n1.0\n7.919504 0.000000 0.000000\n0.000000 8.736060 0.000000\n0.000000 0.000000 15.207180\nNd B O\n20 16 48\ndirect\n0.336957 0.455549 0.750000 Nd\n0.663043 0.544451 0.250000 Nd\n0.163043 0.955549 0.250000 Nd\n0.836957 0.044451 0.750000 Nd\n0.003770 0.326229 0.597480 Nd\n0.996230 0.673771 0.402520 Nd\n0.496230 0.826229 0.402520 Nd\n0.996230 0.673771 0.097480 Nd\n0.503770 0.173771 0.597480 Nd\n0.003770 0.326229 0.902520 Nd\n0.503770 0.173771 0.902520 Nd\n0.496230 0.826229 0.097480 Nd\n0.333024 0.335575 0.129010 Nd\n0.666976 0.664425 0.870990 Nd\n0.166976 0.835575 0.870990 Nd\n0.666976 0.664425 0.629010 Nd\n0.833024 0.164425 0.129010 Nd\n0.333024 0.335575 0.370990 Nd\n0.833024 0.164425 0.370990 Nd\n0.166976 0.835575 0.629010 Nd\n0.514010 0.860340 0.750000 B\n0.485990 0.139660 0.250000 B\n0.985990 0.360340 0.250000 B\n0.014010 0.639660 0.750000 B\n0.156329 0.169607 0.750000 B\n0.843671 0.830393 0.250000 B\n0.343671 0.669607 0.250000 B\n0.656329 0.330393 0.750000 B\n0.155995 0.059002 0.040368 B\n0.844005 0.940998 0.959632 B\n0.344005 0.559002 0.959632 B\n0.844005 0.940998 0.540368 B\n0.655995 0.440998 0.040368 B\n0.155995 0.059002 0.459632 B\n0.655995 0.440998 0.459632 B\n0.344005 0.559002 0.540368 B\n0.244602 0.223970 0.669200 O\n0.755398 0.776030 0.330800 O\n0.255398 0.723970 0.330800 O\n0.755398 0.776030 0.169200 O\n0.744602 0.276030 0.669200 O\n0.244602 0.223970 0.830800 O\n0.744602 0.276030 0.830800 O\n0.255398 0.723970 0.169200 O\n0.101848 0.212224 0.042783 O\n0.898152 0.787776 0.957217 O\n0.398152 0.712224 0.957217 O\n0.898152 0.787776 0.542783 O\n0.601848 0.287776 0.042783 O\n0.101848 0.212224 0.457217 O\n0.601848 0.287776 0.457217 O\n0.398152 0.712224 0.542783 O\n0.065086 0.570097 0.670014 O\n0.934914 0.429903 0.329986 O\n0.434914 0.070097 0.329986 O\n0.934914 0.429903 0.170014 O\n0.565086 0.929903 0.670014 O\n0.065086 0.570097 0.829986 O\n0.565086 0.929903 0.829986 O\n0.434914 0.070097 0.170014 O\n0.140403 0.001590 0.750000 O\n0.859597 0.998410 0.250000 O\n0.359597 0.501590 0.250000 O\n0.640403 0.498410 0.750000 O\n0.382837 0.747841 0.750000 O\n0.617163 0.252159 0.250000 O\n0.117163 0.247841 0.250000 O\n0.882837 0.752159 0.750000 O\n0.293822 0.013697 0.508302 O\n0.706178 0.986303 0.491698 O\n0.206178 0.513697 0.491698 O\n0.706178 0.986303 0.008302 O\n0.793822 0.486303 0.508302 O\n0.293822 0.013697 0.991698 O\n0.793822 0.486303 0.991698 O\n0.206178 0.513697 0.008302 O\n0.435505 0.461878 0.595278 O\n0.564495 0.538122 0.404722 O\n0.064495 0.961878 0.404722 O\n0.564495 0.538122 0.095278 O\n0.935505 0.038122 0.595278 O\n0.435505 0.461878 0.904722 O\n0.935505 0.038122 0.904722 O\n0.064495 0.961878 0.095278 O\n",
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{
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"structure_string": "Li4 V10 O20\n1.0\n-1.122606 4.997980 -0.407664\n-2.248669 1.800025 7.216274\n10.350346 -0.146133 0.586518\nLi V O\n4 10 20\ndirect\n0.544532 0.398318 0.107207 Li\n0.544502 0.398291 0.607174 Li\n0.456551 0.599455 0.396351 Li\n0.456682 0.599338 0.896277 Li\n0.498272 0.003886 0.001254 V\n0.016462 0.685825 0.568492 V\n0.986762 0.314856 0.435622 V\n0.956294 0.893441 0.345827 V\n0.040492 0.103725 0.652673 V\n0.498049 0.004040 0.501204 V\n0.016572 0.685803 0.068517 V\n0.986776 0.314866 0.935627 V\n0.956406 0.893474 0.845807 V\n0.040608 0.103704 0.152678 V\n0.215791 0.865096 0.024537 O\n0.215600 0.865092 0.524537 O\n0.781632 0.130220 0.467507 O\n0.781625 0.130218 0.967530 O\n0.779489 0.511532 0.033019 O\n0.779429 0.511525 0.532989 O\n0.219808 0.495964 0.469324 O\n0.219896 0.495951 0.969317 O\n0.785721 0.932680 0.160914 O\n0.785569 0.932737 0.660921 O\n0.207190 0.054032 0.340111 O\n0.207138 0.054084 0.840113 O\n0.272315 0.222958 0.090852 O\n0.272290 0.222963 0.590881 O\n0.733940 0.782944 0.399904 O\n0.734127 0.782955 0.899916 O\n0.170628 0.689585 0.243701 O\n0.170651 0.689592 0.743678 O\n0.834121 0.315411 0.262752 O\n0.834083 0.315439 0.762786 O\n",
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{
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