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{
"id": "mp-769565",
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"structure_string": "Na8 V4 P4 C4 O28\n1.0\n0.349834 5.317930 6.501402\n-0.349996 -5.318542 6.501931\n8.645303 -5.513353 0.000164\nNa V P C O\n8 4 4 4 28\ndirect\n0.547011 0.685570 0.083120 Na\n0.047149 0.184899 0.083457 Na\n0.935528 0.796839 0.916830 Na\n0.435002 0.297255 0.916628 Na\n0.499600 0.965379 0.275448 Na\n0.999724 0.464742 0.275460 Na\n0.215078 0.749856 0.724565 Na\n0.714985 0.249515 0.724513 Na\n0.439233 0.319615 0.337954 V\n0.069743 0.189224 0.662217 V\n0.939544 0.819461 0.337763 V\n0.569512 0.689423 0.662093 V\n0.701662 0.551650 0.425335 P\n0.201620 0.051633 0.425447 P\n0.801711 0.951601 0.574670 P\n0.301487 0.451715 0.574594 P\n0.760394 0.989399 0.066550 C\n0.260530 0.489158 0.066621 C\n0.739389 0.510338 0.933320 C\n0.239252 0.010507 0.933463 C\n0.337376 0.928508 0.070059 O\n0.837751 0.427997 0.069824 O\n0.178658 0.587358 0.930022 O\n0.677958 0.087876 0.930085 O\n0.903266 0.853235 0.116463 O\n0.403165 0.352633 0.116908 O\n0.603229 0.653219 0.883338 O\n0.102847 0.153254 0.883184 O\n0.713959 0.015957 0.171679 O\n0.213817 0.516365 0.171459 O\n0.766066 0.463830 0.828286 O\n0.266432 0.963798 0.828616 O\n0.578714 0.486088 0.320844 O\n0.079126 0.985625 0.321050 O\n0.735900 0.828848 0.679024 O\n0.235530 0.329120 0.678964 O\n0.781377 0.659626 0.323723 O\n0.281100 0.160051 0.323849 O\n0.910050 0.031019 0.676347 O\n0.409472 0.531439 0.676209 O\n0.647113 0.094918 0.436234 O\n0.147094 0.594896 0.435781 O\n0.844765 0.396994 0.563878 O\n0.344987 0.897232 0.564097 O\n0.591274 0.678127 0.471272 O\n0.091067 0.177852 0.471471 O\n0.927873 0.841314 0.528495 O\n0.427907 0.341064 0.528795 O\n",
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"formula_full": "Na8 V4 P4 C4 O28",
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{
"id": "mp-1248468",
"created_at": "2022-09-04T14:39:11.465129Z",
"structure_string": "Na4 Ca4 Al4 Si8 O28\n1.0\n11.504440 0.000000 0.000000\n0.000000 7.685079 0.000000\n0.000000 0.000000 7.872505\nNa Ca Al Si O\n4 4 4 8 28\ndirect\n0.913184 0.768233 0.283973 Na\n0.586816 0.731767 0.783973 Na\n0.413184 0.231767 0.716027 Na\n0.086816 0.268233 0.216027 Na\n0.104750 0.066007 0.594022 Ca\n0.395250 0.433993 0.094022 Ca\n0.604750 0.933993 0.405978 Ca\n0.895250 0.566007 0.905978 Ca\n0.991728 0.992197 0.990598 Al\n0.491728 0.007803 0.009402 Al\n0.508272 0.507803 0.490598 Al\n0.008272 0.492197 0.509402 Al\n0.642071 0.651660 0.136929 Si\n0.635544 0.358157 0.853445 Si\n0.864456 0.141843 0.353445 Si\n0.857929 0.848340 0.636929 Si\n0.142071 0.348340 0.863071 Si\n0.135544 0.641843 0.146555 Si\n0.357929 0.151660 0.363071 Si\n0.364456 0.858157 0.646555 Si\n0.082642 0.481589 0.008603 O\n0.082849 0.153931 0.900125 O\n0.060947 0.808583 0.078753 O\n0.074171 0.582233 0.327492 O\n0.090178 0.398305 0.675722 O\n0.220044 0.158174 0.381050 O\n0.227099 0.859067 0.647216 O\n0.272901 0.640933 0.147216 O\n0.279956 0.341826 0.881050 O\n0.425829 0.917767 0.827492 O\n0.439053 0.691417 0.578753 O\n0.417151 0.346069 0.400125 O\n0.409822 0.101695 0.175722 O\n0.417358 0.018411 0.508602 O\n0.582642 0.518411 0.991398 O\n0.582849 0.846069 0.099875 O\n0.590178 0.601695 0.324278 O\n0.574171 0.417767 0.672508 O\n0.560947 0.191417 0.921247 O\n0.727099 0.140933 0.352784 O\n0.720044 0.841826 0.618950 O\n0.772901 0.359067 0.852784 O\n0.779956 0.658174 0.118950 O\n0.909822 0.898305 0.824278 O\n0.917151 0.653931 0.599875 O\n0.939053 0.308583 0.421247 O\n0.925829 0.082233 0.172508 O\n0.917358 0.981589 0.491397 O\n",
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"spacegroup": 19
},
{
"id": "mp-775905",
"created_at": "2022-09-04T14:42:51.058987Z",
"structure_string": "Li8 Mn4 P8 O28\n1.0\n6.909428 0.000000 0.000000\n0.000000 5.135021 0.000000\n0.000000 0.164473 16.304084\nLi Mn P O\n8 4 8 28\ndirect\n0.469550 0.256893 0.258184 Li\n0.030450 0.256893 0.758184 Li\n0.704594 0.233054 0.992775 Li\n0.795406 0.233054 0.492775 Li\n0.204594 0.766946 0.507225 Li\n0.295406 0.766946 0.007225 Li\n0.969550 0.743107 0.241816 Li\n0.530450 0.743107 0.741816 Li\n0.079107 0.243830 0.131079 Mn\n0.420893 0.243830 0.631079 Mn\n0.579107 0.756170 0.368921 Mn\n0.920893 0.756170 0.868921 Mn\n0.286886 0.249227 0.427189 P\n0.213114 0.249227 0.927189 P\n0.904901 0.243586 0.334405 P\n0.595099 0.243586 0.834405 P\n0.404901 0.756414 0.165595 P\n0.095099 0.756414 0.665595 P\n0.786886 0.750773 0.072811 P\n0.713114 0.750773 0.572811 P\n0.817525 0.455097 0.075902 O\n0.682475 0.455097 0.575902 O\n0.751086 0.407703 0.377035 O\n0.748914 0.407703 0.877035 O\n0.010715 0.378134 0.262971 O\n0.489285 0.378134 0.762971 O\n0.054679 0.194218 0.411841 O\n0.445321 0.194218 0.911841 O\n0.190711 0.124022 0.012395 O\n0.309289 0.124022 0.512395 O\n0.396561 0.104156 0.360576 O\n0.103439 0.104156 0.860576 O\n0.329933 0.027625 0.187229 O\n0.170067 0.027625 0.687229 O\n0.829933 0.972375 0.312771 O\n0.670067 0.972375 0.812771 O\n0.896561 0.895844 0.139424 O\n0.603439 0.895844 0.639424 O\n0.690711 0.875978 0.487605 O\n0.809289 0.875978 0.987605 O\n0.554679 0.805782 0.088159 O\n0.945321 0.805782 0.588159 O\n0.510715 0.621866 0.237029 O\n0.989285 0.621866 0.737029 O\n0.251086 0.592297 0.122965 O\n0.248914 0.592297 0.622965 O\n0.317525 0.544903 0.424098 O\n0.182475 0.544903 0.924098 O\n",
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"formula_full": "Li8 Mn4 P8 O28",
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},
{
"id": "mp-1643334",
"created_at": "2022-09-04T14:40:04.823249Z",
"structure_string": "Ba2 Sr8 Fe10 O30\n1.0\n-0.001003 3.941178 3.938968\n-7.884741 -0.000749 0.002752\n-3.947252 -7.885867 11.821415\nBa Sr Fe O\n2 8 10 30\ndirect\n0.499978 0.250188 0.000033 Ba\n0.500016 0.749807 0.999989 Ba\n0.899392 0.149599 0.201247 Sr\n0.899523 0.649191 0.201180 Sr\n0.100591 0.850392 0.798773 Sr\n0.100476 0.350809 0.798838 Sr\n0.299887 0.049871 0.400489 Sr\n0.299642 0.549668 0.400470 Sr\n0.700116 0.950144 0.599487 Sr\n0.700347 0.450328 0.599513 Sr\n0.000008 0.499985 0.999984 Fe\n0.000000 0.000003 0.999980 Fe\n0.601488 0.101560 0.796935 Fe\n0.600679 0.600696 0.798456 Fe\n0.399326 0.399313 0.201541 Fe\n0.398517 0.898427 0.203081 Fe\n0.799603 0.299692 0.400715 Fe\n0.799565 0.799586 0.400842 Fe\n0.200425 0.200404 0.599154 Fe\n0.200407 0.700304 0.599277 Fe\n0.999900 0.243208 0.999928 O\n0.000099 0.756801 0.000072 O\n0.999417 0.250165 0.500158 O\n0.000592 0.749839 0.499835 O\n0.500244 0.249818 0.500140 O\n0.499758 0.750186 0.499853 O\n0.603300 0.857748 0.792522 O\n0.603961 0.349896 0.792552 O\n0.396705 0.142250 0.207479 O\n0.396040 0.650109 0.207452 O\n0.799165 0.049522 0.400917 O\n0.799457 0.549540 0.400895 O\n0.200829 0.950480 0.599087 O\n0.200537 0.450457 0.599104 O\n0.806468 0.053019 0.894458 O\n0.805377 0.553253 0.893402 O\n0.194621 0.446749 0.106596 O\n0.193527 0.946977 0.105550 O\n0.299793 0.052916 0.894533 O\n0.300660 0.553450 0.893664 O\n0.699348 0.446555 0.106338 O\n0.700217 0.947084 0.105476 O\n0.400671 0.151222 0.697353 O\n0.401771 0.651951 0.696220 O\n0.598243 0.348053 0.303780 O\n0.599322 0.848771 0.302652 O\n0.901919 0.151393 0.697355 O\n0.901810 0.652094 0.696015 O\n0.098186 0.347911 0.303984 O\n0.098077 0.848613 0.302647 O\n",
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{
"id": "mp-559831",
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"structure_string": "Na24 V8 S16 O16\n1.0\n5.997951 0.000000 0.000000\n0.000000 11.745768 0.000000\n0.000000 0.000000 17.897530\nNa V S O\n24 8 16 16\ndirect\n0.710862 0.622133 0.261997 Na\n0.289138 0.877867 0.761997 Na\n0.855956 0.169919 0.046939 Na\n0.289138 0.377867 0.738003 Na\n0.761006 0.372233 0.900057 Na\n0.738994 0.372233 0.400057 Na\n0.644044 0.669919 0.953061 Na\n0.210862 0.377867 0.238003 Na\n0.789138 0.622133 0.761997 Na\n0.644044 0.169919 0.546939 Na\n0.238994 0.127767 0.400057 Na\n0.761006 0.872233 0.599943 Na\n0.210862 0.877867 0.261997 Na\n0.855956 0.669919 0.453061 Na\n0.738994 0.872233 0.099943 Na\n0.355956 0.330081 0.046939 Na\n0.261006 0.627767 0.599943 Na\n0.144044 0.330081 0.546939 Na\n0.789138 0.122133 0.738003 Na\n0.261006 0.127767 0.900057 Na\n0.238994 0.627767 0.099943 Na\n0.710862 0.122133 0.238003 Na\n0.355956 0.830081 0.453061 Na\n0.144044 0.830081 0.953061 Na\n0.167586 0.558234 0.887743 V\n0.667586 0.441766 0.612257 V\n0.832414 0.941766 0.387743 V\n0.667586 0.941766 0.887743 V\n0.167586 0.058234 0.612257 V\n0.332414 0.058234 0.112257 V\n0.332414 0.558234 0.387743 V\n0.832414 0.441766 0.112257 V\n0.203371 0.628536 0.281921 S\n0.296629 0.128536 0.718079 S\n0.772314 0.623695 0.603272 S\n0.272314 0.876305 0.603272 S\n0.727686 0.123695 0.396728 S\n0.796629 0.871464 0.781921 S\n0.296629 0.628536 0.781921 S\n0.272314 0.376305 0.896728 S\n0.796629 0.371464 0.718079 S\n0.727686 0.623695 0.103272 S\n0.227686 0.376305 0.396728 S\n0.772314 0.123695 0.896728 S\n0.703371 0.871464 0.281921 S\n0.227686 0.876305 0.103272 S\n0.703371 0.371464 0.218079 S\n0.203371 0.128536 0.218079 S\n0.737912 0.361576 0.038632 O\n0.882640 0.062246 0.615860 O\n0.382640 0.937754 0.884140 O\n0.617360 0.562246 0.384140 O\n0.117360 0.937754 0.384140 O\n0.762088 0.361576 0.538632 O\n0.737912 0.861576 0.461368 O\n0.262088 0.638424 0.961368 O\n0.237912 0.138424 0.038632 O\n0.117360 0.437754 0.115860 O\n0.237912 0.638424 0.461368 O\n0.617360 0.062246 0.115860 O\n0.762088 0.861576 0.961368 O\n0.382640 0.437754 0.615860 O\n0.882640 0.562246 0.884140 O\n0.262088 0.138424 0.538632 O\n",
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"formula_full": "Na24 V8 S16 O16",
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"spacegroup": 61
},
{
"id": "mp-757356",
"created_at": "2022-09-04T14:44:16.584302Z",
"structure_string": "Li8 Cr4 P8 O28\n1.0\n-6.491938 0.000000 0.000000\n2.599221 8.851784 0.000000\n-0.008725 -4.338259 -9.893443\nLi Cr P O\n8 4 8 28\ndirect\n0.033868 0.183332 0.505380 Li\n0.630678 0.076818 0.623336 Li\n0.591293 0.509431 0.969800 Li\n0.152909 0.101841 0.123332 Li\n0.160873 0.489505 0.043128 Li\n0.874969 0.895623 0.888393 Li\n0.360515 0.925435 0.376977 Li\n0.952581 0.834910 0.504189 Li\n0.358912 0.507947 0.735637 Cr\n0.726359 0.096534 0.219918 Cr\n0.280467 0.894845 0.775698 Cr\n0.628315 0.481671 0.252782 Cr\n0.084437 0.183994 0.790729 P\n0.704766 0.187310 0.935872 P\n0.557528 0.283200 0.462100 P\n0.125891 0.442969 0.298960 P\n0.863923 0.547875 0.697703 P\n0.439557 0.712656 0.531884 P\n0.303195 0.803259 0.062955 P\n0.920619 0.805753 0.205274 P\n0.113742 0.062696 0.849562 O\n0.565010 0.079628 0.798503 O\n0.291873 0.322750 0.810134 O\n0.960399 0.094360 0.647745 O\n0.028019 0.458065 0.696790 O\n0.936334 0.282341 0.895744 O\n0.641720 0.145244 0.468921 O\n0.035813 0.262398 0.282407 O\n0.344740 0.283066 0.518850 O\n0.374075 0.655034 0.976459 O\n0.558102 0.274884 0.314305 O\n0.688322 0.533291 0.792274 O\n0.757972 0.080784 0.002366 O\n0.257577 0.537747 0.448591 O\n0.736484 0.459480 0.545432 O\n0.249631 0.905928 0.993204 O\n0.292941 0.456638 0.198481 O\n0.437789 0.715445 0.677944 O\n0.627336 0.328820 0.025114 O\n0.649603 0.709716 0.472686 O\n0.965902 0.729676 0.720520 O\n0.358890 0.853599 0.529143 O\n0.077667 0.709333 0.107359 O\n0.956425 0.525010 0.293916 O\n0.036387 0.894342 0.349858 O\n0.710240 0.667746 0.179587 O\n0.444670 0.914038 0.199200 O\n0.899531 0.928840 0.145615 O\n",
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"id": "mp-698305",
"created_at": "2022-09-04T14:46:21.257118Z",
"structure_string": "K6 V2 H12 C8 O26\n1.0\n7.893247 0.000000 0.000000\n-2.739852 7.450572 0.000000\n-0.898997 -0.573227 11.664040\nK V H C O\n6 2 12 8 26\ndirect\n0.431226 0.725241 0.519959 K\n0.568774 0.274759 0.480041 K\n0.842274 0.731146 0.770877 K\n0.157726 0.268854 0.229123 K\n0.411838 0.967765 0.826733 K\n0.588162 0.032235 0.173267 K\n0.844344 0.185997 0.706525 V\n0.155656 0.814003 0.293475 V\n0.095385 0.666676 0.606731 H\n0.904615 0.333324 0.393269 H\n0.125723 0.571120 0.717478 H\n0.874277 0.428880 0.282522 H\n0.378377 0.499472 0.788025 H\n0.621623 0.500528 0.211975 H\n0.522276 0.426122 0.742445 H\n0.477724 0.573878 0.257555 H\n0.593918 0.716697 0.986281 H\n0.406082 0.283303 0.013719 H\n0.390859 0.633674 0.008824 H\n0.609141 0.366326 0.991176 H\n0.916049 0.169608 0.952527 C\n0.083951 0.830392 0.047473 C\n0.087203 0.328290 0.924664 C\n0.912797 0.671710 0.075336 C\n0.129427 0.266887 0.550851 C\n0.870573 0.733113 0.449149 C\n0.173343 0.130716 0.630356 C\n0.826657 0.869284 0.369644 C\n0.681169 0.003926 0.647245 O\n0.318831 0.996074 0.352755 O\n0.748037 0.343823 0.715293 O\n0.251963 0.656177 0.284707 O\n0.808208 0.087122 0.863462 O\n0.191792 0.912878 0.136538 O\n0.087312 0.369127 0.819522 O\n0.912688 0.630873 0.180478 O\n0.889287 0.128224 0.052912 O\n0.110713 0.871776 0.947088 O\n0.209732 0.401254 0.003823 O\n0.790268 0.598746 0.996177 O\n0.980202 0.295321 0.570094 O\n0.019798 0.704679 0.429906 O\n0.050412 0.061708 0.698870 O\n0.949588 0.938292 0.301130 O\n0.229014 0.340949 0.475796 O\n0.770986 0.659051 0.524204 O\n0.316654 0.099473 0.623907 O\n0.683346 0.900527 0.376093 O\n0.161828 0.688469 0.682897 O\n0.838172 0.311531 0.317103 O\n0.474912 0.525025 0.736204 O\n0.525088 0.474975 0.263796 O\n0.488984 0.749763 0.002181 O\n0.511016 0.250237 0.997819 O\n",
"nsites": 54,
"nelements": 5,
"elements": [
"K",
"V",
"H",
"C",
"O"
],
"chemical_system": "C-H-K-O-V",
"density": 2.0834128863957853,
"density_atomic": 0.0787226038197257,
"volume": 685.952920506284,
"volume_molar": 7.649824151892469,
"formula_full": "K6 V2 H12 C8 O26",
"formula_reduced": "K3VH6C4O13",
"formula_anonymous": "AB3C4D6E13",
"energy": -360.4476935,
"energy_per_atom": -6.674957287037038,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -339.1856935,
"band_gap": 2.6857,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.88e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:31.551000Z",
"spacegroup": 2
}
]
}