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{
"id": "mp-1185998",
"created_at": "2022-09-04T14:47:01.103460Z",
"structure_string": "Mg2 Ta6\n1.0\n2.975838 -5.154302 0.000000\n2.975838 5.154302 0.000000\n0.000000 0.000000 4.837396\nMg Ta\n2 6\ndirect\n0.666667 0.333333 0.250000 Mg\n0.333333 0.666667 0.750000 Mg\n0.162383 0.324766 0.250000 Ta\n0.162383 0.837617 0.250000 Ta\n0.675234 0.837617 0.250000 Ta\n0.324766 0.162383 0.750000 Ta\n0.837617 0.162383 0.750000 Ta\n0.837617 0.675234 0.750000 Ta\n",
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{
"id": "mp-1177290",
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"structure_string": "Li8 V6 O2 F22\n1.0\n5.249810 0.000000 0.000000\n0.178718 5.477375 0.000000\n0.109974 2.567507 15.942914\nLi V O F\n8 6 2 22\ndirect\n0.487779 0.112890 0.897919 Li\n0.331043 0.531578 0.488221 Li\n0.543976 0.570906 0.774235 Li\n0.011417 0.555256 0.902737 Li\n0.839153 0.959402 0.505119 Li\n0.780998 0.193465 0.176442 Li\n0.977324 0.032686 0.777567 Li\n0.239313 0.662238 0.150883 Li\n0.002205 0.653426 0.666793 V\n0.496882 0.497224 0.001268 V\n0.500114 0.837555 0.329993 V\n0.994978 0.004098 0.000292 V\n0.999399 0.337258 0.333225 V\n0.493509 0.161090 0.666569 V\n0.777918 0.308267 0.972321 O\n0.220746 0.691284 0.014355 O\n0.170057 0.304549 0.709219 F\n0.645805 0.490433 0.655504 F\n0.087608 0.702412 0.542061 F\n0.376939 0.499798 0.880250 F\n0.412477 0.865693 0.214788 F\n0.919835 0.939488 0.117881 F\n0.585574 0.796085 0.448930 F\n0.882423 0.673481 0.792027 F\n0.185763 0.016132 0.354217 F\n0.330581 0.837831 0.706751 F\n0.310727 0.185544 0.025384 F\n0.699554 0.809551 0.959020 F\n0.693603 0.156820 0.296855 F\n0.820984 0.001494 0.634803 F\n0.078405 0.381233 0.213746 F\n0.403209 0.214092 0.552159 F\n0.127462 0.045177 0.882609 F\n0.627484 0.148128 0.784721 F\n0.583470 0.466899 0.117510 F\n0.900644 0.280528 0.448107 F\n0.309723 0.515911 0.366068 F\n0.818243 0.659817 0.310034 F\n",
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"density": 2.9380657492029965,
"density_atomic": 0.08288955959347141,
"volume": 458.4413306859091,
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"formula_full": "Li8 V6 O2 F22",
"formula_reduced": "Li4V3OF11",
"formula_anonymous": "AB3C4D11",
"energy": -239.16104661,
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"spacegroup": 1
},
{
"id": "mp-1178711",
"created_at": "2022-09-04T14:46:59.482901Z",
"structure_string": "Zn2 C4 Br8 N12\n1.0\n5.814460 0.000000 0.000000\n1.541668 8.474847 0.000000\n0.981659 0.009755 14.509304\nZn C Br N\n2 4 8 12\ndirect\n0.313176 0.075719 0.281078 Zn\n0.686824 0.924281 0.718922 Zn\n0.727691 0.350545 0.387875 C\n0.272309 0.649455 0.612125 C\n0.809607 0.255914 0.049371 C\n0.190393 0.744086 0.950629 C\n0.245556 0.269360 0.159496 Br\n0.754444 0.730640 0.840504 Br\n0.299087 0.183146 0.432317 Br\n0.700913 0.816854 0.567683 Br\n0.643063 0.855403 0.242452 Br\n0.356937 0.144597 0.757548 Br\n0.125511 0.842335 0.266759 Br\n0.874489 0.157665 0.733241 Br\n0.741382 0.219888 0.423618 N\n0.258618 0.780112 0.576382 N\n0.605426 0.493571 0.348531 N\n0.394574 0.506429 0.651469 N\n0.822849 0.484428 0.351229 N\n0.177151 0.515572 0.648771 N\n0.814091 0.256352 0.133252 N\n0.185909 0.743648 0.866748 N\n0.691449 0.242902 0.966045 N\n0.308551 0.757098 0.033955 N\n0.900201 0.264394 0.954829 N\n0.099799 0.735606 0.045171 N\n",
"nsites": 26,
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"elements": [
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"C",
"Br",
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],
"chemical_system": "Br-C-N-Zn",
"density": 2.290416479407572,
"density_atomic": 0.03636516095877982,
"volume": 714.9700239047805,
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"formula_full": "Zn2 C4 Br8 N12",
"formula_reduced": "ZnC2(Br2N3)2",
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"energy": -143.20925015,
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"updated_at": "2021-11-28T01:37:48.964000Z",
"spacegroup": 2
},
{
"id": "mp-1213440",
"created_at": "2022-09-04T14:47:01.302203Z",
"structure_string": "Cu4 Br12 N8\n1.0\n0.000000 -3.448740 0.000000\n-12.989180 0.000000 0.000000\n0.000000 0.000000 -12.185591\nCu Br N\n4 12 8\ndirect\n0.750000 0.726054 0.621426 Cu\n0.250000 0.273946 0.378574 Cu\n0.250000 0.773946 0.121426 Cu\n0.750000 0.226054 0.878574 Cu\n0.750000 0.559049 0.682006 Br\n0.250000 0.440951 0.317994 Br\n0.250000 0.940951 0.182006 Br\n0.750000 0.059049 0.817994 Br\n0.750000 0.906325 0.613468 Br\n0.250000 0.093675 0.386532 Br\n0.250000 0.593675 0.113468 Br\n0.750000 0.406325 0.886532 Br\n0.750000 0.703206 0.387137 Br\n0.250000 0.296794 0.612863 Br\n0.250000 0.796794 0.887137 Br\n0.750000 0.203206 0.112863 Br\n0.750000 0.787641 0.962803 N\n0.250000 0.212359 0.037197 N\n0.250000 0.712359 0.462803 N\n0.750000 0.287641 0.537197 N\n0.750000 0.032420 0.297553 N\n0.250000 0.967580 0.702447 N\n0.250000 0.467580 0.797553 N\n0.750000 0.532420 0.202447 N\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Cu",
"Br",
"N"
],
"chemical_system": "Br-Cu-N",
"density": 4.030920615192495,
"density_atomic": 0.043966556748570224,
"volume": 545.8694465715802,
"volume_molar": 13.697094349322313,
"formula_full": "Cu4 Br12 N8",
"formula_reduced": "CuBr3N2",
"formula_anonymous": "AB2C3",
"energy": -73.23478741000001,
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"spacegroup": 62
},
{
"id": "mp-764799",
"created_at": "2022-09-04T14:47:00.568289Z",
"structure_string": "Li4 Fe8 B8 O24\n1.0\n-5.252964 0.000000 0.000000\n-0.087273 -9.161375 0.000000\n2.581552 4.340144 10.184918\nLi Fe B O\n4 8 8 24\ndirect\n0.026014 0.031858 0.405065 Li\n0.287886 0.278571 0.903919 Li\n0.494253 0.511360 0.662305 Li\n0.262900 0.249185 0.162572 Li\n0.019102 0.356819 0.381250 Fe\n0.246929 0.932276 0.877183 Fe\n0.493642 0.146001 0.629460 Fe\n0.237014 0.574737 0.133721 Fe\n0.769527 0.445745 0.884181 Fe\n0.533013 0.841315 0.379201 Fe\n0.977979 0.658003 0.628519 Fe\n0.733967 0.059422 0.125856 Fe\n0.028876 0.692128 0.379311 B\n0.260818 0.597366 0.869941 B\n0.473550 0.813408 0.630680 B\n0.236419 0.901902 0.133262 B\n0.516439 0.177342 0.373491 B\n0.767259 0.112593 0.882865 B\n0.984984 0.318653 0.624812 B\n0.733989 0.389784 0.125160 B\n0.030605 0.118634 0.890258 O\n0.098831 0.699715 0.829801 O\n0.166370 0.505219 0.929598 O\n0.133186 0.192988 0.620979 O\n0.079674 0.437932 0.593203 O\n0.241748 0.828151 0.671807 O\n0.245340 0.654417 0.322713 O\n0.502488 0.577557 0.845306 O\n0.603816 0.208009 0.828785 O\n0.431872 0.078341 0.429116 O\n0.365404 0.290057 0.351552 O\n0.646238 0.022433 0.932437 O\n0.359659 0.005915 0.094702 O\n0.618171 0.686824 0.628523 O\n0.554241 0.925026 0.588584 O\n0.374819 0.785134 0.162317 O\n0.464928 0.394340 0.114280 O\n0.741812 0.328666 0.656905 O\n0.757049 0.152854 0.336836 O\n0.949839 0.591445 0.432816 O\n0.908117 0.825906 0.384646 O\n0.870135 0.486771 0.088269 O\n0.871907 0.279593 0.167031 O\n0.984861 0.921276 0.145262 O\n",
"nsites": 44,
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],
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"density": 3.201527092794024,
"density_atomic": 0.08976975809066252,
"volume": 490.1427934735261,
"volume_molar": 6.708429306357235,
"formula_full": "Li4 Fe8 B8 O24",
"formula_reduced": "LiFe2(BO3)2",
"formula_anonymous": "AB2C2D6",
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"spacegroup": 1
},
{
"id": "mp-1214417",
"created_at": "2022-09-04T14:46:40.304187Z",
"structure_string": "Ba2 C12\n1.0\n2.169714 -3.758054 0.000000\n2.169714 3.758054 0.000000\n0.000000 0.000000 10.762996\nBa C\n2 12\ndirect\n0.333333 0.666667 0.250000 Ba\n0.666667 0.333333 0.750000 Ba\n0.333369 0.000000 0.000000 C\n0.666631 0.000000 0.000000 C\n0.000000 0.333369 0.000000 C\n0.666631 0.000000 0.500000 C\n0.000000 0.666631 0.000000 C\n0.333369 0.000000 0.500000 C\n0.666631 0.666631 0.000000 C\n0.000000 0.666631 0.500000 C\n0.333369 0.333369 0.000000 C\n0.000000 0.333369 0.500000 C\n0.333369 0.333369 0.500000 C\n0.666631 0.666631 0.500000 C\n",
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"elements": [
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"spacegroup": 194
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{
"id": "mp-1177602",
"created_at": "2022-09-04T14:46:54.802444Z",
"structure_string": "Li12 Mn4 V4 P12 O48\n1.0\n8.656112 0.000000 0.000000\n-4.189977 -7.603342 0.000000\n-3.995332 2.060314 -14.449974\nLi Mn V P O\n12 4 4 12 48\ndirect\n0.752993 0.697960 0.317509 Li\n0.715724 0.815403 0.549251 Li\n0.715561 0.314302 0.054159 Li\n0.256696 0.827573 0.189346 Li\n0.677753 0.786721 0.830022 Li\n0.680240 0.287718 0.331201 Li\n0.222048 0.729414 0.636249 Li\n0.225326 0.235237 0.134395 Li\n0.743177 0.183619 0.813756 Li\n0.244222 0.320819 0.688089 Li\n0.181294 0.637311 0.978141 Li\n0.179682 0.142784 0.479037 Li\n0.863089 0.718077 0.073927 Mn\n0.348272 0.965889 0.818044 Mn\n0.854435 0.218001 0.571668 Mn\n0.137457 0.276857 0.923633 Mn\n0.636983 0.526664 0.680523 V\n0.357284 0.468582 0.319673 V\n0.138562 0.784922 0.424251 V\n0.646037 0.028466 0.181034 V\n0.943053 0.988492 0.732078 P\n0.955133 0.489253 0.235168 P\n0.257379 0.977747 0.022943 P\n0.538008 0.897938 0.374596 P\n0.460825 0.599787 0.123797 P\n0.748233 0.519789 0.476769 P\n0.250964 0.479087 0.524071 P\n0.530524 0.392388 0.875607 P\n0.452074 0.096563 0.624496 P\n0.763912 0.023422 0.978635 P\n0.041237 0.516905 0.765973 P\n0.046157 0.015934 0.264919 P\n0.844935 0.976866 0.241159 O\n0.916502 0.541126 0.135333 O\n0.939724 0.601627 0.308065 O\n0.677174 0.983867 0.470193 O\n0.910012 0.700716 0.468342 O\n0.657093 0.650441 0.123722 O\n0.451133 0.767994 0.148875 O\n0.548687 0.730366 0.348869 O\n0.786045 0.793741 0.724559 O\n0.796404 0.295888 0.227616 O\n0.102265 0.793949 0.038080 O\n0.337829 0.843146 0.369657 O\n0.067931 0.903414 0.196234 O\n0.294367 0.991304 0.534395 O\n0.814863 0.874466 0.994255 O\n0.686590 0.563601 0.555088 O\n0.306280 0.500628 0.032849 O\n0.417530 0.972251 0.701409 O\n0.617688 0.957808 0.882391 O\n0.802896 0.373132 0.491436 O\n0.702046 0.069605 0.056373 O\n0.088497 0.972932 0.366145 O\n0.422065 0.474015 0.199466 O\n0.595676 0.446365 0.380771 O\n0.841527 0.482748 0.739564 O\n0.148153 0.512280 0.258722 O\n0.410786 0.555094 0.616478 O\n0.420933 0.056104 0.113680 O\n0.905202 0.041398 0.632088 O\n0.580561 0.524447 0.803715 O\n0.304562 0.924705 0.940598 O\n0.189359 0.619494 0.508780 O\n0.583277 0.029130 0.301898 O\n0.304923 0.432080 0.443130 O\n0.198596 0.119996 0.008248 O\n0.924281 0.099383 0.803655 O\n0.669169 0.474108 0.971579 O\n0.933857 0.207786 0.976162 O\n0.646534 0.148381 0.622252 O\n0.185648 0.713331 0.763712 O\n0.185482 0.211049 0.261997 O\n0.438843 0.263122 0.647165 O\n0.536182 0.221434 0.848608 O\n0.094815 0.293743 0.536637 O\n0.329612 0.343755 0.867512 O\n0.062060 0.408348 0.694213 O\n0.078912 0.468312 0.865313 O\n0.135991 0.013900 0.755048 O\n",
"nsites": 80,
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"elements": [
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"chemical_system": "Li-Mn-O-P-V",
"density": 2.874799391126918,
"density_atomic": 0.08411927649304048,
"volume": 951.0305287352147,
"volume_molar": 7.159049638875861,
"formula_full": "Li12 Mn4 V4 P12 O48",
"formula_reduced": "Li3MnV(PO4)3",
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"energy": -607.92929787,
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"spacegroup": 1
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{
"id": "mp-558160",
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"structure_string": "Na4 Y4 C4 O12 F8\n1.0\n6.371914 0.000000 0.000000\n0.000000 7.083443 0.000000\n0.000000 0.000000 9.301301\nNa Y C O F\n4 4 4 12 8\ndirect\n0.171294 0.250000 0.217804 Na\n0.671294 0.250000 0.282196 Na\n0.828706 0.750000 0.782196 Na\n0.328706 0.750000 0.717804 Na\n0.512535 0.250000 0.922227 Y\n0.987465 0.750000 0.422227 Y\n0.487465 0.750000 0.077773 Y\n0.012535 0.250000 0.577773 Y\n0.540078 0.750000 0.440269 C\n0.459922 0.250000 0.559731 C\n0.959922 0.250000 0.940269 C\n0.040078 0.750000 0.059731 C\n0.841109 0.750000 0.043872 O\n0.835792 0.250000 0.050758 O\n0.130608 0.750000 0.186401 O\n0.869392 0.250000 0.813599 O\n0.335792 0.250000 0.449242 O\n0.158891 0.250000 0.956128 O\n0.664208 0.750000 0.550758 O\n0.658891 0.250000 0.543872 O\n0.369392 0.250000 0.686401 O\n0.341109 0.750000 0.456128 O\n0.630608 0.750000 0.313599 O\n0.164208 0.750000 0.949242 O\n0.042053 0.940369 0.630046 F\n0.542053 0.940369 0.869954 F\n0.457947 0.059631 0.130046 F\n0.957947 0.059631 0.369954 F\n0.042053 0.559631 0.630046 F\n0.957947 0.440369 0.369954 F\n0.457947 0.440369 0.130046 F\n0.542053 0.559631 0.869954 F\n",
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"formula_full": "Na4 Y4 C4 O12 F8",
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{
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