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{
"id": "jvasp-37198",
"created_at": "2022-09-04T14:38:04.520019Z",
"updated_at": "2022-09-04T14:38:04.520045Z",
"structure_string": "Mg3 Mn1\n1.0\n4.260202 0.000000 0.000000\n0.000000 4.260202 0.000000\n-0.000000 -0.000000 4.260202\nMg Mn\n3 1\ndirect\n0.500000 0.500000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Mn\n",
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{
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"structure_string": "Ba1 I2\n1.0\n4.938912 0.000000 0.000000\n0.000000 5.462895 0.000000\n0.000000 0.000000 8.765572\nBa I\n1 2\ndirect\n0.466687 0.000000 0.000000 Ba\n-0.033344 0.000000 0.741396 I\n-0.033344 0.000000 0.258603 I\n",
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{
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"updated_at": "2022-09-04T14:35:48.874072Z",
"structure_string": "Mg6 Cr1 Cu1\n1.0\n6.096692 0.035820 0.000000\n-3.017326 5.297800 0.000000\n0.000000 0.000000 4.875717\nMg Cr Cu\n6 1 1\ndirect\n0.165505 0.850304 0.250000 Mg\n0.649695 0.334494 0.250000 Mg\n0.662610 0.837389 0.250000 Mg\n0.327365 0.648100 0.750000 Mg\n0.851900 0.172634 0.750000 Mg\n0.835522 0.664477 0.750000 Mg\n0.333816 0.166184 0.750000 Cr\n0.173582 0.326418 0.250000 Cu\n",
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{
"id": "jvasp-112983",
"created_at": "2022-09-04T14:38:46.217241Z",
"updated_at": "2022-09-04T14:38:46.217268Z",
"structure_string": "Mg4 B2 P4 O20\n1.0\n6.449753 0.026968 0.683877\n0.888793 6.388278 0.683877\n-0.043789 -0.038280 8.252881\nMg B P O\n4 2 4 20\ndirect\n0.918608 0.765144 0.331907 Mg\n0.539294 0.136044 0.343452 Mg\n0.234856 0.081391 0.668093 Mg\n0.863956 0.460706 0.656548 Mg\n0.725030 0.727545 0.976153 B\n0.272455 0.274969 0.023848 B\n0.323962 0.540751 0.741650 P\n0.459248 0.676038 0.258350 P\n0.025456 0.245944 0.322684 P\n0.754055 0.974545 0.677317 P\n0.460489 0.185314 0.097786 O\n0.301292 0.478278 0.931573 O\n0.521722 0.698708 0.068428 O\n0.183427 0.410960 0.666734 O\n0.258229 0.773933 0.711208 O\n0.515795 0.446747 0.320735 O\n0.814685 0.539511 0.902214 O\n0.249559 0.117536 0.919892 O\n0.882464 0.750442 0.080109 O\n0.857269 0.780392 0.589646 O\n0.090673 0.318868 0.141004 O\n0.681131 0.909328 0.858996 O\n0.923488 0.446646 0.402401 O\n0.907442 0.133423 0.679897 O\n0.219609 0.142730 0.410355 O\n0.866576 0.092558 0.320104 O\n0.589039 0.816574 0.333267 O\n0.553253 0.484205 0.679265 O\n0.553354 0.076511 0.597600 O\n0.226067 0.741770 0.288793 O\n",
"nsites": 30,
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"elements": [
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"formula_full": "Mg4 B2 P4 O20",
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{
"id": "jvasp-118716",
"created_at": "2022-09-04T14:38:53.523211Z",
"updated_at": "2022-09-04T14:38:53.523236Z",
"structure_string": "Sr1 Mg1 O1\n1.0\n2.699991 1.768918 0.000000\n0.475148 7.766812 0.000000\n0.000000 0.000000 3.841496\nSr Mg O\n1 1 1\ndirect\n0.199082 0.380207 0.000000 Sr\n-0.091873 -0.104957 0.000000 Mg\n0.113806 0.096431 0.000000 O\n",
"nsites": 3,
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"spacegroup": 6
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{
"id": "jvasp-26785",
"created_at": "2022-09-04T14:38:30.538067Z",
"updated_at": "2022-09-04T14:38:30.538092Z",
"structure_string": "Na6 Ti3 F18\n1.0\n5.078973 0.000088 -0.000000\n0.000004 8.015890 -4.628229\n-0.000000 -0.000000 9.256459\nNa Ti F\n6 3 18\ndirect\n-0.000008 0.627933 0.001471 Na\n0.000007 0.372067 0.373538 Na\n0.499993 0.292448 0.001448 Na\n0.500000 0.000000 0.293912 Na\n0.500006 0.707552 0.709000 Na\n0.000000 0.000000 0.629377 Na\n0.498797 0.333340 0.668133 Ti\n0.000000 0.000000 0.001462 Ti\n0.501201 0.666659 0.334793 Ti\n0.711299 0.225180 0.753979 F\n0.714043 0.859362 0.410583 F\n0.714059 0.549757 0.142098 F\n0.288700 0.774820 0.528799 F\n0.285910 0.409119 0.860817 F\n0.714088 0.590882 0.451698 F\n0.787778 0.889913 0.084735 F\n0.212221 0.110087 0.194822 F\n0.285956 0.140639 0.551222 F\n0.212223 0.083282 0.891384 F\n0.212263 0.806643 0.918198 F\n0.288690 0.752511 0.226642 F\n0.711308 0.247489 0.474131 F\n0.285939 0.450244 0.592341 F\n0.787736 0.193358 0.111556 F\n0.288737 0.472641 0.248952 F\n0.787776 0.916718 0.808102 F\n0.711262 0.527359 0.776311 F\n",
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"density_atomic": 0.07164588132617318,
"volume": 376.8534841113964,
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"formula_full": "Na6 Ti3 F18",
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"spacegroup": 150
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{
"id": "jvasp-51399",
"created_at": "2022-09-04T14:36:48.806576Z",
"updated_at": "2022-09-04T14:36:48.806607Z",
"structure_string": "Na2 Ca2 Si2 H2 O8\n1.0\n0.000000 5.436955 -0.023080\n7.060032 0.000000 0.000000\n0.000000 -2.453215 -4.906570\nNa Ca Si H O\n2 2 2 2 8\ndirect\n0.364169 0.765371 0.746998 Na\n0.635829 0.265371 0.253002 Na\n0.996474 0.514206 0.006604 Ca\n0.003524 0.014206 0.993396 Ca\n0.656022 0.754908 0.374207 Si\n0.343976 0.254909 0.625793 Si\n0.964523 -0.000461 0.467610 H\n0.035475 0.499539 0.532390 H\n0.323358 0.763635 0.196851 O\n0.676640 0.263635 0.803149 O\n0.763638 0.761310 0.704848 O\n0.236360 0.261310 0.295152 O\n0.789250 0.572153 0.289323 O\n0.210748 0.072153 0.710677 O\n0.790648 0.951876 0.296242 O\n0.209350 0.451876 0.703757 O\n",
"nsites": 16,
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"elements": [
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],
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"density": 2.7477953411489313,
"density_atomic": 0.08477324029856785,
"volume": 188.7388041750989,
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"formula_full": "Na2 Ca2 Si2 H2 O8",
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"spacegroup": 4
},
{
"id": "jvasp-66035",
"created_at": "2022-09-04T14:35:47.475234Z",
"updated_at": "2022-09-04T14:35:47.475252Z",
"structure_string": "Ba1 Sc1 Cl1\n1.0\n-0.000000 4.036821 4.036821\n4.036821 0.000000 4.036821\n4.036821 4.036821 0.000000\nBa Sc Cl\n1 1 1\ndirect\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Sc\n0.000000 0.000000 0.000000 Cl\n",
"nsites": 3,
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"spacegroup": 216
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{
"id": "jvasp-25788",
"created_at": "2022-09-04T14:37:38.416250Z",
"updated_at": "2022-09-04T14:37:38.416270Z",
"structure_string": "As4 S4 Cl12 F24\n1.0\n7.705037 0.000000 0.000000\n0.000000 8.512965 0.000000\n0.000000 0.000000 12.061162\nAs S Cl F\n4 4 12 24\ndirect\n0.301974 0.532211 0.684597 As\n0.698026 0.032211 0.815402 As\n0.801975 0.967788 0.315402 As\n0.198026 0.467789 0.184598 As\n0.151793 0.021975 0.024572 S\n0.348207 0.978025 0.524572 S\n0.848207 0.521974 0.475428 S\n0.651793 0.478025 0.975428 S\n0.213745 0.174308 0.905822 Cl\n0.343632 0.183262 0.444221 Cl\n0.865386 0.492111 0.879981 Cl\n0.656368 0.683262 0.055778 Cl\n0.634614 0.507888 0.379981 Cl\n0.286255 0.825692 0.405823 Cl\n0.786255 0.674307 0.594177 Cl\n0.365386 0.007888 0.120018 Cl\n0.134614 0.992111 0.620018 Cl\n0.843633 0.316737 0.555778 Cl\n0.156368 0.816737 0.944221 Cl\n0.713746 0.325692 0.094177 Cl\n0.701497 0.148996 0.280562 F\n0.880219 0.133831 0.759785 F\n0.902586 0.958773 0.183578 F\n0.402585 0.541227 0.816421 F\n0.298503 0.648995 0.219438 F\n0.481666 0.430645 0.629357 F\n0.697102 0.972288 0.447128 F\n0.018334 0.569355 0.129357 F\n0.097415 0.458773 0.316422 F\n0.600570 0.215211 0.851174 F\n0.802898 0.027711 0.947127 F\n0.798503 0.851004 0.780562 F\n0.597415 0.041227 0.683578 F\n0.899430 0.784789 0.351174 F\n0.380219 0.366169 0.240215 F\n0.619781 0.866169 0.259785 F\n0.119781 0.633831 0.740215 F\n0.518334 0.930644 0.870643 F\n0.302898 0.472288 0.052872 F\n0.201497 0.351004 0.719438 F\n0.981667 0.069355 0.370643 F\n0.197102 0.527711 0.552872 F\n0.399430 0.715210 0.648825 F\n0.100570 0.284789 0.148825 F\n",
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"formula_full": "As4 S4 Cl12 F24",
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{
"id": "jvasp-47273",
"created_at": "2022-09-04T14:37:59.840085Z",
"updated_at": "2022-09-04T14:37:59.840095Z",
"structure_string": "Li4 Mn1 F8\n1.0\n0.000000 4.967107 -0.034085\n5.971623 0.000000 0.000000\n0.000000 -1.844048 -4.766244\nLi Mn F\n4 1 8\ndirect\n-0.000000 0.817930 0.500000 Li\n0.500000 0.010830 0.500000 Li\n0.500000 0.208531 0.000000 Li\n0.500000 0.764985 0.000000 Li\n0.500000 0.495295 0.500000 Mn\n0.708051 0.506463 0.267486 F\n0.705458 0.981775 0.255959 F\n0.717224 0.276487 0.724390 F\n0.734787 0.718504 0.714659 F\n0.282776 0.276487 0.275610 F\n0.265213 0.718504 0.285341 F\n0.294542 0.981775 0.744041 F\n0.291949 0.506463 0.732514 F\n",
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"volume": 141.75019655892305,
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"formula_full": "Li4 Mn1 F8",
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{
"id": "jvasp-118127",
"created_at": "2022-09-04T14:38:52.650442Z",
"updated_at": "2022-09-04T14:38:52.650464Z",
"structure_string": "Ti1 P1 Cl2\n1.0\n3.462250 -0.000000 -0.000000\n0.000000 3.462250 -0.000000\n0.000000 0.000000 7.544921\nTi P Cl\n1 1 2\ndirect\n0.500000 0.500000 0.791202 Ti\n0.000000 0.000000 0.709521 P\n0.000000 0.000000 0.427271 Cl\n0.500000 0.500000 0.082006 Cl\n",
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},
{
"id": "jvasp-43157",
"created_at": "2022-09-04T14:37:40.389109Z",
"updated_at": "2022-09-04T14:37:40.389141Z",
"structure_string": "Li10 Co2 O8\n1.0\n6.372166 0.242128 -0.000005\n0.242130 6.372168 -0.000001\n-0.000005 0.000001 4.695608\nLi Co O\n10 2 8\ndirect\n0.041424 0.950893 0.778585 Li\n0.950893 0.041425 0.278586 Li\n0.781376 0.714218 0.803478 Li\n0.714217 0.781375 0.303478 Li\n0.541425 0.450893 0.221416 Li\n0.982052 0.482052 0.250001 Li\n0.450892 0.541425 0.721416 Li\n0.281375 0.214217 0.196523 Li\n0.214217 0.281375 0.696523 Li\n0.482051 0.982052 0.750001 Li\n0.256869 0.756871 0.250001 Co\n0.756873 0.256871 0.750001 Co\n0.737960 0.501091 0.519019 O\n0.001090 0.237960 0.980981 O\n0.237961 0.001093 0.480984 O\n0.265703 0.484401 0.415105 O\n0.484400 0.265703 0.915105 O\n0.501094 0.737961 0.019016 O\n0.765703 0.984402 0.584898 O\n0.984403 0.765704 0.084898 O\n",
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"formula_full": "Li10 Co2 O8",
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"spacegroup": 41
}
]
}