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{
"id": "mp-1366322",
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"structure_string": "Li8 V6 P16 O58\n1.0\n9.758654 0.000000 0.000000\n4.879814 8.471841 0.000000\n0.061303 0.050918 14.242120\nLi V P O\n8 6 16 58\ndirect\n0.776789 0.079724 0.450303 Li\n0.907420 0.682930 0.443655 Li\n0.767826 0.665560 0.942570 Li\n0.331793 0.096733 0.940407 Li\n0.312535 0.229323 0.437435 Li\n0.676818 0.907255 0.054723 Li\n0.223847 0.910110 0.560536 Li\n0.022719 0.051557 0.993848 Li\n0.566767 0.564365 0.746226 V\n0.429923 0.435103 0.251507 V\n0.565780 0.999703 0.250293 V\n0.433496 0.999758 0.751543 V\n0.996461 0.429852 0.756783 V\n0.001857 0.562963 0.240836 V\n0.917647 0.219298 0.156004 P\n0.772751 0.089933 0.663710 P\n0.913835 0.680368 0.658030 P\n0.664913 0.337989 0.871035 P\n0.667607 0.332140 0.367348 P\n0.769983 0.685341 0.158157 P\n0.685819 0.772096 0.339905 P\n0.314594 0.089675 0.159410 P\n0.685213 0.907520 0.841918 P\n0.318531 0.229933 0.653819 P\n0.223014 0.305320 0.835990 P\n0.327094 0.663130 0.634205 P\n0.338107 0.670754 0.132058 P\n0.080780 0.314038 0.341053 P\n0.225041 0.906390 0.338827 P\n0.082285 0.777051 0.839993 P\n0.985150 0.235519 0.425146 O\n0.916792 0.258440 0.673032 O\n0.774866 0.977453 0.930426 O\n0.741415 0.082015 0.163499 O\n0.922734 0.381955 0.165102 O\n0.810061 0.330936 0.826006 O\n0.906030 0.522170 0.678607 O\n0.990311 0.792911 0.918586 O\n0.914495 0.659078 0.168143 O\n0.663984 0.179856 0.321922 O\n0.619830 0.098799 0.684582 O\n0.814192 0.476788 0.319504 O\n0.676675 0.357937 0.974834 O\n0.680989 0.326040 0.470919 O\n0.674951 0.491060 0.825338 O\n0.471926 0.088133 0.175111 O\n0.510396 0.190239 0.836965 O\n0.744997 0.657767 0.664699 O\n0.787640 0.800152 0.243931 O\n0.776187 0.768597 0.421872 O\n0.778241 0.770382 0.068625 O\n0.617426 0.529066 0.172359 O\n0.513884 0.329101 0.334965 O\n0.656623 0.735345 0.833579 O\n0.480670 0.378315 0.678483 O\n0.334247 0.080026 0.661449 O\n0.792967 0.996270 0.751033 O\n0.762470 0.010230 0.573938 O\n0.239168 0.996342 0.427263 O\n0.660402 0.918031 0.340457 O\n0.525596 0.619235 0.324608 O\n0.344279 0.258409 0.173551 O\n0.472465 0.656503 0.680608 O\n0.384328 0.458732 0.829512 O\n0.205163 0.196331 0.914892 O\n0.256310 0.244619 0.562113 O\n0.200901 0.213153 0.738096 O\n0.249329 0.336717 0.341267 O\n0.492509 0.818288 0.175637 O\n0.529830 0.908130 0.830816 O\n0.327989 0.521869 0.175389 O\n0.349644 0.689488 0.028803 O\n0.327329 0.655783 0.530530 O\n0.180330 0.522622 0.683990 O\n0.378470 0.898915 0.320076 O\n0.330466 0.816627 0.670294 O\n0.086541 0.343571 0.836851 O\n0.999426 0.204534 0.249548 O\n0.992400 0.195487 0.072037 O\n0.092156 0.475257 0.316943 O\n0.189592 0.677172 0.175144 O\n0.077906 0.617129 0.832537 O\n0.256378 0.915784 0.839099 O\n0.237600 0.021290 0.068282 O\n0.203711 0.993086 0.248375 O\n0.078552 0.739307 0.338954 O\n0.996130 0.754591 0.567123 O\n0.013474 0.799551 0.740734 O\n",
"nsites": 88,
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"elements": [
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"volume": 1177.4496828650108,
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"formula_full": "Li8 V6 P16 O58",
"formula_reduced": "Li4V3P8O29",
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"updated_at": "2021-11-28T01:34:41.880000Z",
"spacegroup": 1
},
{
"id": "mp-774509",
"created_at": "2022-09-04T14:45:30.168350Z",
"structure_string": "Na10 Mn4 P4 C4 O28\n1.0\n9.032150 0.000000 0.107643\n0.000000 6.603558 0.000000\n0.094815 0.000000 10.556595\nNa Mn P C O\n10 4 4 4 28\ndirect\n0.077387 0.250000 0.885450 Na\n0.253931 0.007222 0.615056 Na\n0.253931 0.492778 0.615056 Na\n0.242476 0.999711 0.132346 Na\n0.242476 0.500289 0.132346 Na\n0.746069 0.507222 0.884944 Na\n0.746069 0.992778 0.884944 Na\n0.757524 0.499711 0.367654 Na\n0.757524 0.000289 0.367654 Na\n0.922613 0.750000 0.614550 Na\n0.353880 0.750000 0.890176 Mn\n0.357379 0.750000 0.387740 Mn\n0.646120 0.250000 0.609824 Mn\n0.642621 0.250000 0.112260 Mn\n0.419392 0.250000 0.850199 P\n0.423914 0.250000 0.351486 P\n0.580608 0.750000 0.649801 P\n0.576086 0.750000 0.148514 P\n0.066078 0.750000 0.859876 C\n0.069678 0.750000 0.369231 C\n0.933922 0.250000 0.640124 C\n0.930322 0.250000 0.130769 C\n0.075462 0.250000 0.647744 O\n0.071435 0.250000 0.123740 O\n0.134044 0.750000 0.967663 O\n0.145005 0.750000 0.476086 O\n0.149431 0.750000 0.756696 O\n0.148125 0.750000 0.266062 O\n0.322741 0.062778 0.887595 O\n0.322741 0.437222 0.887595 O\n0.333065 0.059238 0.389532 O\n0.333065 0.440762 0.389532 O\n0.444948 0.250000 0.702308 O\n0.430247 0.750000 0.584478 O\n0.445578 0.250000 0.202942 O\n0.422733 0.750000 0.085620 O\n0.569753 0.250000 0.915522 O\n0.555052 0.750000 0.797692 O\n0.577267 0.250000 0.414380 O\n0.554422 0.750000 0.297058 O\n0.677259 0.562778 0.612405 O\n0.677259 0.937222 0.612405 O\n0.666935 0.559238 0.110468 O\n0.666935 0.940762 0.110468 O\n0.850569 0.250000 0.743304 O\n0.851875 0.250000 0.233938 O\n0.865956 0.250000 0.532337 O\n0.854995 0.250000 0.023914 O\n0.924538 0.750000 0.852256 O\n0.928565 0.750000 0.376260 O\n",
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"elements": [
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"density": 2.821059041403551,
"density_atomic": 0.07941883195911316,
"volume": 629.5736007014215,
"volume_molar": 7.5827616844079895,
"formula_full": "Na10 Mn4 P4 C4 O28",
"formula_reduced": "Na5Mn2P2(CO7)2",
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"energy": -363.73806804,
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"updated_at": "2021-11-28T01:37:01.311000Z",
"spacegroup": 11
},
{
"id": "mp-774671",
"created_at": "2022-09-04T14:40:12.739538Z",
"structure_string": "Na10 Mn4 P4 C4 O28\n1.0\n6.715650 0.000000 0.000000\n0.000000 10.332864 0.000000\n0.000000 5.150881 9.114432\nNa Mn P C O\n10 4 4 4 28\ndirect\n0.750000 0.919078 0.922142 Na\n0.992774 0.744991 0.256835 Na\n0.507226 0.744991 0.256835 Na\n0.999184 0.757872 0.737657 Na\n0.500816 0.757872 0.737657 Na\n0.499184 0.242128 0.262343 Na\n0.000816 0.242128 0.262343 Na\n0.492774 0.255009 0.743165 Na\n0.007226 0.255009 0.743165 Na\n0.250000 0.080922 0.077858 Na\n0.250000 0.643989 0.068086 Mn\n0.250000 0.643310 0.567360 Mn\n0.750000 0.356690 0.432640 Mn\n0.750000 0.356011 0.931914 Mn\n0.750000 0.583981 0.059501 P\n0.750000 0.580003 0.560632 P\n0.250000 0.419997 0.439368 P\n0.250000 0.416019 0.940499 P\n0.250000 0.936780 0.900014 C\n0.250000 0.930802 0.395476 C\n0.750000 0.069198 0.604524 C\n0.750000 0.063220 0.099986 C\n0.750000 0.927529 0.679556 O\n0.750000 0.920598 0.171488 O\n0.250000 0.868851 0.045176 O\n0.250000 0.858101 0.539417 O\n0.250000 0.853183 0.840065 O\n0.250000 0.849212 0.332495 O\n0.934016 0.678861 0.053272 O\n0.565984 0.678861 0.053272 O\n0.938418 0.670169 0.553138 O\n0.561582 0.670169 0.553138 O\n0.750000 0.557025 0.421583 O\n0.250000 0.575148 0.300818 O\n0.750000 0.563914 0.920547 O\n0.250000 0.571082 0.800588 O\n0.750000 0.428918 0.199412 O\n0.250000 0.436086 0.079453 O\n0.750000 0.424852 0.699182 O\n0.250000 0.442975 0.578417 O\n0.438418 0.329831 0.446862 O\n0.061582 0.329831 0.446862 O\n0.434016 0.321139 0.946728 O\n0.065984 0.321139 0.946728 O\n0.750000 0.150788 0.667505 O\n0.750000 0.146817 0.159935 O\n0.750000 0.141899 0.460583 O\n0.750000 0.131149 0.954824 O\n0.250000 0.079402 0.828512 O\n0.250000 0.072471 0.320444 O\n",
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"formula_full": "Na10 Mn4 P4 C4 O28",
"formula_reduced": "Na5Mn2P2(CO7)2",
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"updated_at": "2021-11-28T01:34:49.222000Z",
"spacegroup": 11
},
{
"id": "mp-776731",
"created_at": "2022-09-04T14:39:06.480521Z",
"structure_string": "Na6 Li6 Fe4 P4 C4 O28\n1.0\n6.712749 0.000000 0.000000\n-0.012708 8.722325 0.000000\n-0.103088 -0.425418 10.161391\nNa Li Fe P C O\n6 6 4 4 4 28\ndirect\n0.257201 0.086403 0.121204 Na\n0.997613 0.259399 0.370991 Na\n0.000617 0.257323 0.876824 Na\n0.501295 0.255593 0.871842 Na\n0.499850 0.745731 0.123777 Na\n0.502128 0.739725 0.627646 Na\n0.240175 0.092848 0.618395 Li\n0.464095 0.289539 0.388522 Li\n0.972901 0.720147 0.117110 Li\n0.983201 0.723147 0.624827 Li\n0.760340 0.900456 0.378646 Li\n0.766898 0.897438 0.875605 Li\n0.744248 0.358312 0.117490 Fe\n0.749273 0.347543 0.608443 Fe\n0.242342 0.661156 0.391318 Fe\n0.242357 0.647172 0.888395 Fe\n0.246574 0.419635 0.148412 P\n0.243764 0.410059 0.642396 P\n0.746678 0.594872 0.358205 P\n0.753124 0.591381 0.857903 P\n0.760283 0.043576 0.134899 C\n0.762489 0.040844 0.636620 C\n0.262861 0.961546 0.369508 C\n0.245083 0.938245 0.848126 C\n0.283596 0.106098 0.348783 O\n0.249162 0.081674 0.820123 O\n0.753769 0.069200 0.010437 O\n0.761725 0.072981 0.513254 O\n0.744966 0.158642 0.221200 O\n0.746623 0.153308 0.725672 O\n0.062970 0.316117 0.113582 O\n0.430910 0.329710 0.096167 O\n0.063338 0.303695 0.604754 O\n0.430265 0.317693 0.593821 O\n0.266623 0.442445 0.301773 O\n0.728076 0.432298 0.414298 O\n0.253626 0.434047 0.795514 O\n0.749624 0.435047 0.924113 O\n0.227304 0.579756 0.088498 O\n0.771288 0.575618 0.205528 O\n0.229626 0.568834 0.581043 O\n0.779545 0.563246 0.705986 O\n0.561914 0.697006 0.389309 O\n0.926665 0.688981 0.417109 O\n0.562164 0.688068 0.883980 O\n0.926497 0.695063 0.914036 O\n0.244972 0.861741 0.270035 O\n0.225845 0.832693 0.754079 O\n0.256453 0.912221 0.488111 O\n0.259417 0.894378 0.968281 O\n0.780234 0.905810 0.178014 O\n0.777411 0.901538 0.675395 O\n",
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"elements": [
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"chemical_system": "C-Fe-Li-Na-O-P",
"density": 2.854896400460166,
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"volume": 594.9573528944621,
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"formula_full": "Na6 Li6 Fe4 P4 C4 O28",
"formula_reduced": "Na3Li3Fe2P2(CO7)2",
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"energy": -363.7256172,
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},
{
"id": "mp-772408",
"created_at": "2022-09-04T14:44:00.252369Z",
"structure_string": "Ba8 Tm12 O26\n1.0\n-3.032730 6.166795 10.637524\n3.032730 -6.166795 10.637524\n3.032730 6.166795 -10.637524\nBa Tm O\n8 12 26\ndirect\n0.292718 0.158320 0.132980 Ba\n0.453836 0.334001 0.119999 Ba\n0.214002 0.834001 0.380165 Ba\n0.025340 0.658320 0.365601 Ba\n0.974660 0.340262 0.632980 Ba\n0.785998 0.166163 0.619999 Ba\n0.546164 0.666163 0.880165 Ba\n0.707282 0.840262 0.865601 Ba\n0.836356 0.389726 0.299002 Tm\n0.368168 0.744900 0.624481 Tm\n0.554611 0.939423 0.593940 Tm\n0.345483 0.439423 0.884812 Tm\n0.120419 0.244900 0.876732 Tm\n0.909276 0.962646 0.799002 Tm\n0.090724 0.889726 0.053370 Tm\n0.879581 0.756314 0.124481 Tm\n0.654517 0.539329 0.093940 Tm\n0.445389 0.039329 0.384812 Tm\n0.631832 0.256314 0.376732 Tm\n0.163644 0.462646 0.553370 Tm\n0.000000 0.689559 0.689559 O\n0.000000 0.189559 0.189559 O\n0.735777 0.351376 0.353694 O\n0.743066 0.089984 0.893623 O\n0.503626 0.503879 0.498185 O\n0.473255 0.877606 0.646079 O\n0.516025 0.585305 0.201777 O\n0.242566 0.485818 0.247736 O\n0.238082 0.985818 0.743252 O\n0.383528 0.085305 0.569279 O\n0.002318 0.117917 0.853694 O\n0.231527 0.377606 0.904351 O\n0.803639 0.650557 0.393623 O\n0.005693 0.003879 0.500253 O\n0.994307 0.494560 0.998185 O\n0.196361 0.589984 0.846918 O\n0.768473 0.672824 0.146079 O\n0.997682 0.851376 0.115599 O\n0.616472 0.185752 0.701777 O\n0.761918 0.505170 0.747736 O\n0.757434 0.005170 0.243252 O\n0.483975 0.685752 0.069279 O\n0.526745 0.172824 0.404351 O\n0.496374 0.994560 0.000253 O\n0.256934 0.150557 0.346918 O\n0.264223 0.617917 0.615599 O\n",
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"formula_full": "Ba8 Tm12 O26",
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},
{
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"id": "mp-818373",
"created_at": "2022-09-04T14:48:12.473159Z",
"structure_string": "Rb4 V4 P8 O32\n1.0\n8.746797 0.000000 0.000000\n0.000000 5.117598 0.000000\n0.000000 0.776882 14.685359\nRb V P O\n4 4 8 32\ndirect\n0.521574 0.737849 0.597668 Rb\n0.021574 0.262151 0.902332 Rb\n0.478426 0.262151 0.402332 Rb\n0.978426 0.737849 0.097668 Rb\n0.533616 0.255484 0.849501 V\n0.033616 0.744516 0.650499 V\n0.466384 0.744516 0.150499 V\n0.966384 0.255484 0.349501 V\n0.831941 0.265716 0.560106 P\n0.331941 0.734284 0.939894 P\n0.168059 0.734284 0.439894 P\n0.668059 0.265716 0.060106 P\n0.762317 0.769563 0.821171 P\n0.262317 0.230437 0.678829 P\n0.237683 0.230437 0.178829 P\n0.737683 0.769563 0.321171 P\n0.396832 0.259749 0.748684 O\n0.896832 0.740251 0.751316 O\n0.603168 0.740251 0.251316 O\n0.103168 0.259749 0.248684 O\n0.442362 0.947771 0.897961 O\n0.942362 0.052229 0.602039 O\n0.557638 0.052229 0.102039 O\n0.057638 0.947771 0.397961 O\n0.655473 0.259072 0.953615 O\n0.155473 0.740928 0.546385 O\n0.344527 0.740928 0.046385 O\n0.844527 0.259072 0.453615 O\n0.393358 0.464577 0.911326 O\n0.893358 0.535423 0.588674 O\n0.606642 0.535423 0.088674 O\n0.106642 0.464577 0.411326 O\n0.639007 0.555112 0.799360 O\n0.139007 0.444888 0.700640 O\n0.360993 0.444888 0.200640 O\n0.860993 0.555112 0.299360 O\n0.685164 0.040190 0.794659 O\n0.185164 0.959810 0.705341 O\n0.314836 0.959810 0.205341 O\n0.814836 0.040190 0.294659 O\n0.669292 0.227266 0.587558 O\n0.169292 0.772734 0.912442 O\n0.330708 0.772734 0.412442 O\n0.830708 0.227266 0.087558 O\n0.822578 0.745219 0.916350 O\n0.322578 0.254781 0.583650 O\n0.177422 0.254781 0.083650 O\n0.677422 0.745219 0.416350 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Rb",
"V",
"P",
"O"
],
"chemical_system": "O-P-Rb-V",
"density": 3.297582093761064,
"density_atomic": 0.07301993705967266,
"volume": 657.3547161616134,
"volume_molar": 8.247255479114756,
"formula_full": "Rb4 V4 P8 O32",
"formula_reduced": "RbV(PO4)2",
"formula_anonymous": "ABC2D8",
"energy": -363.60635116,
"energy_per_atom": -7.575132315833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -334.82235116,
"band_gap": 1.1969,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0035337,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:34.657000Z",
"spacegroup": 14
}
]
}