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{
"id": "mp-761150",
"created_at": "2022-09-04T14:39:41.414879Z",
"structure_string": "Li8 V4 P6 O24\n1.0\n4.561465 7.565120 0.000000\n-4.561465 7.565120 0.000000\n0.000000 4.814773 7.154888\nLi V P O\n8 4 6 24\ndirect\n0.206052 0.209486 0.452337 Li\n0.790514 0.793948 0.047663 Li\n0.427367 0.806747 0.701085 Li\n0.806747 0.427367 0.201085 Li\n0.193253 0.572633 0.798915 Li\n0.572633 0.193253 0.298915 Li\n0.209486 0.206052 0.952337 Li\n0.793948 0.790514 0.547663 Li\n0.139538 0.640466 0.145269 V\n0.359534 0.860462 0.354731 V\n0.640466 0.139538 0.645269 V\n0.860462 0.359534 0.854731 V\n0.739847 0.553921 0.460782 P\n0.446079 0.260153 0.039218 P\n0.035236 0.964764 0.750000 P\n0.964764 0.035236 0.250000 P\n0.553921 0.739847 0.960782 P\n0.260153 0.446079 0.539218 P\n0.570374 0.726551 0.469275 O\n0.879387 0.590694 0.256369 O\n0.702976 0.385290 0.492977 O\n0.614710 0.297024 0.007023 O\n0.409306 0.120613 0.243631 O\n0.273449 0.429626 0.030725 O\n0.013180 0.129603 0.784378 O\n0.058626 0.778326 0.910080 O\n0.129603 0.013180 0.284378 O\n0.778326 0.058626 0.410080 O\n0.811871 0.532401 0.604459 O\n0.532401 0.811871 0.104459 O\n0.467599 0.188129 0.895541 O\n0.188129 0.467599 0.395541 O\n0.221674 0.941374 0.589920 O\n0.870397 0.986820 0.715622 O\n0.941374 0.221674 0.089920 O\n0.986820 0.870397 0.215622 O\n0.726551 0.570374 0.969275 O\n0.590694 0.879387 0.756369 O\n0.385290 0.702976 0.992977 O\n0.297024 0.614710 0.507023 O\n0.120613 0.409306 0.743631 O\n0.429626 0.273449 0.530725 O\n",
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"formula_full": "Li8 V4 P6 O24",
"formula_reduced": "Li4V2(PO4)3",
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"updated_at": "2021-11-28T01:34:35.128000Z",
"spacegroup": 15
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{
"id": "mp-1111889",
"created_at": "2022-09-04T14:39:41.427246Z",
"structure_string": "Na3 Pr1 Cl6\n1.0\n0.000000 5.441659 5.441659\n5.441659 0.000000 5.441659\n5.441659 5.441659 0.000000\nNa Pr Cl\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Pr\n0.748981 0.251019 0.251019 Cl\n0.251019 0.251019 0.748981 Cl\n0.251019 0.748981 0.748981 Cl\n0.251019 0.748981 0.251019 Cl\n0.748981 0.251019 0.748981 Cl\n0.748981 0.748981 0.251019 Cl\n",
"nsites": 10,
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"elements": [
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"Pr",
"Cl"
],
"chemical_system": "Cl-Na-Pr",
"density": 2.1774562746226422,
"density_atomic": 0.031029589789897723,
"volume": 322.27303253798385,
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"formula_full": "Na3 Pr1 Cl6",
"formula_reduced": "Na3PrCl6",
"formula_anonymous": "AB3C6",
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"updated_at": "2021-11-28T01:34:31.738000Z",
"spacegroup": 225
},
{
"id": "mp-9069",
"created_at": "2022-09-04T14:39:41.428525Z",
"structure_string": "K4 Na2 Al2 As4\n1.0\n-3.264370 3.404934 7.563907\n3.264370 -3.404934 7.563907\n3.264370 3.404934 -7.563907\nK Na Al As\n4 2 2 4\ndirect\n0.083777 0.325143 0.758634 K\n0.433491 0.174857 0.258634 K\n0.916223 0.674857 0.241366 K\n0.566509 0.825143 0.741366 K\n0.500000 0.750000 0.250000 Na\n0.500000 0.250000 0.750000 Na\n0.000000 0.750000 0.750000 Al\n0.000000 0.250000 0.250000 Al\n0.106193 0.905768 0.200425 As\n0.893807 0.094232 0.799575 As\n0.294657 0.594232 0.700425 As\n0.705343 0.405768 0.299575 As\n",
"nsites": 12,
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"elements": [
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"Al",
"As"
],
"chemical_system": "Al-As-K-Na",
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"density_atomic": 0.03568346325550948,
"volume": 336.29022816744714,
"volume_molar": 16.876559085307363,
"formula_full": "K4 Na2 Al2 As4",
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"formula_anonymous": "ABC2D2",
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"updated_at": "2021-11-28T01:34:26.505000Z",
"spacegroup": 72
},
{
"id": "mp-1212431",
"created_at": "2022-09-04T14:39:41.433941Z",
"structure_string": "K6 Al6 Si6 W8 O24\n1.0\n9.454405 0.000000 0.000000\n0.116060 9.555158 0.000000\n0.133329 0.042851 9.617239\nK Al Si W O\n6 6 6 8 24\ndirect\n0.195350 0.591555 0.875362 K\n0.641543 0.983168 0.342716 K\n0.149384 0.188816 0.481889 K\n0.223843 0.622084 0.402773 K\n0.717487 0.599491 0.898268 K\n0.767331 0.177900 0.846478 K\n0.718317 0.861578 0.657420 Al\n0.466098 0.360740 0.905650 Al\n0.471917 0.365159 0.403269 Al\n0.961977 0.618288 0.151119 Al\n0.977301 0.115074 0.150553 Al\n0.214185 0.858902 0.649144 Al\n0.471894 0.610051 0.650350 Si\n0.222006 0.370967 0.159867 Si\n0.469887 0.113275 0.644790 Si\n0.721173 0.362189 0.151189 Si\n0.964531 0.866403 0.905196 Si\n0.972448 0.876726 0.405343 Si\n0.834466 0.580497 0.432463 W\n0.322354 0.057053 0.197045 W\n0.956064 0.450600 0.678128 W\n0.109364 0.225519 0.836300 W\n0.349844 0.017955 0.902475 W\n0.630165 0.911820 0.004049 W\n0.374966 0.766116 0.104603 W\n0.786178 0.267026 0.484531 W\n0.325516 0.708023 0.648112 O\n0.619769 0.364760 0.012495 O\n0.629035 0.333978 0.298517 O\n0.611878 0.711200 0.656995 O\n0.803625 0.515221 0.161713 O\n0.959628 0.732724 0.304165 O\n0.836145 0.870021 0.512459 O\n0.328359 0.010056 0.667217 O\n0.319504 0.380713 0.299391 O\n0.804854 0.877646 0.825186 O\n0.122200 0.876033 0.489865 O\n0.474069 0.515793 0.508210 O\n0.468851 0.505685 0.788889 O\n0.961032 0.722458 0.999633 O\n0.448265 0.211702 0.509013 O\n0.468565 0.201478 0.796313 O\n0.960601 0.014320 0.305200 O\n0.973346 0.008040 0.999975 O\n0.610666 0.014348 0.633785 O\n0.090222 0.851303 0.787815 O\n0.835525 0.234174 0.134961 O\n0.316711 0.373925 0.016010 O\n0.138858 0.216003 0.180418 O\n0.109303 0.502840 0.157595 O\n",
"nsites": 50,
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"elements": [
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"Si",
"W",
"O"
],
"chemical_system": "Al-K-O-Si-W",
"density": 4.624744162332243,
"density_atomic": 0.057550290520724336,
"volume": 868.8053448139343,
"volume_molar": 10.464136159019697,
"formula_full": "K6 Al6 Si6 W8 O24",
"formula_reduced": "K3Al3Si3(WO3)4",
"formula_anonymous": "A3B3C3D4E12",
"energy": -368.46313775,
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"updated_at": "2021-11-28T01:34:33.487000Z",
"spacegroup": 1
},
{
"id": "mp-771303",
"created_at": "2022-09-04T14:39:41.436278Z",
"structure_string": "Li4 Mn4 B8 O20\n1.0\n9.475102 0.000000 0.000000\n0.000000 6.492951 0.000000\n0.000000 1.885536 6.471952\nLi Mn B O\n4 4 8 20\ndirect\n0.812427 0.799563 0.754907 Li\n0.687573 0.299563 0.754907 Li\n0.312427 0.700437 0.245093 Li\n0.187573 0.200437 0.245093 Li\n0.438932 0.681905 0.819394 Mn\n0.061068 0.181905 0.819394 Mn\n0.938932 0.818095 0.180606 Mn\n0.561068 0.318095 0.180606 Mn\n0.131208 0.706166 0.859220 B\n0.368792 0.206166 0.859220 B\n0.047596 0.722638 0.505798 B\n0.547596 0.777362 0.494202 B\n0.452404 0.222638 0.505798 B\n0.952404 0.277362 0.494202 B\n0.631208 0.793834 0.140780 B\n0.868792 0.293834 0.140780 B\n0.757372 0.824374 0.042490 O\n0.018152 0.818774 0.909085 O\n0.742628 0.324374 0.042490 O\n0.481848 0.318774 0.909085 O\n0.112676 0.620891 0.691213 O\n0.618704 0.743993 0.679256 O\n0.387324 0.120891 0.691213 O\n0.908002 0.782658 0.480310 O\n0.881296 0.243993 0.679256 O\n0.408002 0.717342 0.519690 O\n0.591998 0.282658 0.480310 O\n0.118704 0.756007 0.320744 O\n0.091998 0.217342 0.519690 O\n0.612676 0.879109 0.308787 O\n0.381296 0.256007 0.320744 O\n0.887324 0.379109 0.308787 O\n0.518152 0.681226 0.090915 O\n0.257372 0.675626 0.957510 O\n0.981848 0.181226 0.090915 O\n0.242628 0.175626 0.957510 O\n",
"nsites": 36,
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"formula_full": "Li4 Mn4 B8 O20",
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"spacegroup": 14
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{
"id": "mp-768625",
"created_at": "2022-09-04T14:39:41.442602Z",
"structure_string": "Li6 Fe1 Co3 P6 O24\n1.0\n8.435906 0.000000 0.000000\n3.949741 7.532594 0.000000\n3.958303 2.408442 7.133428\nLi Fe Co P O\n6 1 3 6 24\ndirect\n0.978894 0.003820 0.995876 Li\n0.251708 0.649093 0.849344 Li\n0.519768 0.505280 0.493295 Li\n0.736294 0.349416 0.154204 Li\n0.345842 0.157888 0.731629 Li\n0.158759 0.736848 0.347305 Li\n0.146015 0.147876 0.146727 Fe\n0.855167 0.861681 0.853618 Co\n0.644850 0.647736 0.636421 Co\n0.351842 0.351362 0.350229 Co\n0.950226 0.552199 0.249024 P\n0.551741 0.251903 0.948947 P\n0.249426 0.952583 0.549011 P\n0.749515 0.042492 0.457898 P\n0.456550 0.749181 0.038689 P\n0.044398 0.461642 0.750191 P\n0.872031 0.508113 0.700761 O\n0.686333 0.881702 0.497983 O\n0.953263 0.734911 0.080249 O\n0.470449 0.696749 0.881529 O\n0.760081 0.569965 0.406709 O\n0.986421 0.387869 0.190921 O\n0.741939 0.095181 0.928733 O\n0.545259 0.422466 0.767375 O\n0.404727 0.758630 0.567224 O\n0.816373 0.002482 0.615509 O\n0.904680 0.066025 0.261223 O\n0.626268 0.804414 0.989653 O\n0.387509 0.188036 0.991443 O\n0.094153 0.931400 0.743422 O\n0.185744 0.991482 0.388326 O\n0.588456 0.234802 0.442550 O\n0.446091 0.586877 0.230620 O\n0.262542 0.907305 0.071903 O\n0.028797 0.616809 0.806787 O\n0.234720 0.438360 0.585817 O\n0.521252 0.309754 0.113031 O\n0.065159 0.265668 0.907196 O\n0.312955 0.111998 0.517340 O\n0.113806 0.517002 0.312292 O\n",
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"formula_full": "Li6 Fe1 Co3 P6 O24",
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{
"id": "mp-1519815",
"created_at": "2022-09-04T14:39:41.444540Z",
"structure_string": "Sr1 Ca1 Nb1 W1 O6\n1.0\n-0.000000 -4.103132 -4.103132\n4.103132 0.000000 -4.103132\n4.103132 -4.103132 0.000000\nSr Ca Nb W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Ca\n-0.000000 0.000000 0.000000 Nb\n0.500000 0.500000 0.500000 W\n0.756509 0.243491 0.243491 O\n0.243491 0.756509 0.756509 O\n0.756509 0.243491 0.756509 O\n0.243491 0.756509 0.243491 O\n0.756509 0.756509 0.243491 O\n0.243491 0.243491 0.756509 O\n",
"nsites": 10,
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"Ca",
"Nb",
"W",
"O"
],
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"density": 6.014857296327155,
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"volume": 138.15813489327658,
"volume_molar": 8.320077354663791,
"formula_full": "Sr1 Ca1 Nb1 W1 O6",
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"formula_anonymous": "ABCDE6",
"energy": -84.60932432,
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{
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