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{
"id": "jvasp-30159",
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"updated_at": "2022-09-04T14:36:50.405608Z",
"structure_string": "Mn2 P4 H16 O20\n1.0\n5.273410 0.000000 -0.341566\n0.000000 10.255596 0.000000\n0.132836 0.000000 7.174987\nMn P H O\n2 4 16 20\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.255999 0.716237 0.161253 P\n0.755999 0.783763 0.661253 P\n0.744002 0.283763 0.838746 P\n0.244002 0.216237 0.338747 P\n0.152562 0.106234 0.599202 H\n0.847439 0.893766 0.400798 H\n0.347439 0.606235 0.900799 H\n0.173836 0.450529 0.779606 H\n0.673836 0.049471 0.279606 H\n0.826164 0.549471 0.220394 H\n0.326165 0.950529 0.720394 H\n0.652561 0.393766 0.099201 H\n0.116518 0.274090 0.989663 H\n0.383483 0.774090 0.510338 H\n0.883483 0.725910 0.010337 H\n0.059113 0.576314 0.677099 H\n0.559113 0.923687 0.177099 H\n0.940887 0.423687 0.322900 H\n0.440888 0.076313 0.822901 H\n0.616517 0.225910 0.489662 H\n0.529976 0.172962 0.382964 O\n0.426914 0.643022 0.021672 O\n0.926914 0.856979 0.521672 O\n0.274389 0.034113 0.780458 O\n0.073086 0.143022 0.478327 O\n0.029977 0.327038 0.882964 O\n0.774388 0.465887 0.280457 O\n0.573087 0.356979 0.978327 O\n0.470024 0.827039 0.617036 O\n0.834568 0.831362 0.856730 O\n0.165432 0.168638 0.143270 O\n0.665433 0.331362 0.643270 O\n0.334568 0.668639 0.356730 O\n0.226197 0.363863 0.363335 O\n0.726197 0.136138 0.863335 O\n0.773804 0.636138 0.636665 O\n0.273804 0.863863 0.136665 O\n0.725612 0.965887 0.219541 O\n0.970024 0.672962 0.117036 O\n0.225612 0.534114 0.719542 O\n",
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{
"id": "jvasp-43896",
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"structure_string": "Na12 Co4 O12\n1.0\n0.000000 3.972560 0.004073\n10.944977 0.000000 0.000000\n0.000000 -2.063470 -9.922612\nNa Co O\n12 4 12\ndirect\n0.098247 0.430331 0.634857 Na\n0.278462 0.987628 0.617470 Na\n0.493965 0.231108 0.977261 Na\n0.098247 0.069669 0.134857 Na\n0.278462 0.512372 0.117470 Na\n0.506035 0.731108 0.522739 Na\n0.493965 0.268892 0.477261 Na\n0.721538 0.487628 0.882530 Na\n0.901753 0.930332 0.865143 Na\n0.506035 0.768893 0.022739 Na\n0.721538 0.012372 0.382530 Na\n0.901753 0.569669 0.365143 Na\n0.810277 0.308370 0.244037 Co\n0.810277 0.191630 0.744037 Co\n0.189723 0.808370 0.255963 Co\n0.189723 0.691630 0.755963 Co\n0.033856 0.637872 0.589309 O\n0.229974 0.594009 0.899788 O\n0.033856 0.862128 0.089309 O\n0.361550 0.842360 0.785995 O\n0.229974 0.905991 0.399788 O\n0.361550 0.657640 0.285995 O\n0.638450 0.342360 0.714005 O\n0.770026 0.094009 0.600212 O\n0.638450 0.157640 0.214005 O\n0.966144 0.137872 0.910691 O\n0.770026 0.405991 0.100212 O\n0.966144 0.362128 0.410691 O\n",
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"spacegroup": 14
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{
"id": "jvasp-52220",
"created_at": "2022-09-04T14:36:51.313182Z",
"updated_at": "2022-09-04T14:36:51.313193Z",
"structure_string": "Na2 Sb6 O16\n1.0\n0.000000 5.754020 0.017302\n4.850499 0.000000 0.000000\n0.000000 -1.369931 -10.575654\nNa Sb O\n2 6 16\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.500000 0.500000 Na\n0.500000 0.500000 0.000000 Sb\n0.240902 0.022641 0.749959 Sb\n0.759099 0.522641 0.750041 Sb\n0.500000 0.000000 0.500000 Sb\n0.240902 0.477360 0.249959 Sb\n0.759099 0.977360 0.250041 Sb\n0.517232 0.275708 0.172796 O\n0.000465 0.204983 0.184283 O\n0.999535 0.704983 0.315717 O\n0.482768 0.775708 0.327204 O\n0.765894 0.150522 0.419899 O\n0.294541 0.291749 0.415885 O\n0.705459 0.708251 0.584115 O\n0.999535 0.795017 0.815716 O\n0.517232 0.224292 0.672795 O\n0.000465 0.295017 0.684283 O\n0.234107 0.650522 0.080101 O\n0.482768 0.724292 0.827204 O\n0.765894 0.349478 0.919899 O\n0.294541 0.208251 0.915885 O\n0.234107 0.849478 0.580101 O\n0.705459 0.791749 0.084115 O\n",
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{
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"created_at": "2022-09-04T14:36:51.421425Z",
"updated_at": "2022-09-04T14:36:51.421443Z",
"structure_string": "Mg4 Sb4 O12\n1.0\n0.000000 5.448752 0.037065\n5.566420 0.000000 0.000000\n0.000000 -5.436094 -8.014012\nMg Sb O\n4 4 12\ndirect\n0.206611 0.026399 0.220219 Mg\n0.206611 0.473601 0.720219 Mg\n0.793390 0.526399 0.279782 Mg\n0.793390 0.973601 0.779782 Mg\n0.500000 0.000000 0.000000 Sb\n0.000000 0.500000 0.000000 Sb\n0.500000 0.500000 0.500000 Sb\n0.000000 0.000000 0.500000 Sb\n0.788261 0.150746 0.963196 O\n0.458443 0.297890 0.108420 O\n0.541558 0.702110 0.891580 O\n0.211739 0.849254 0.036804 O\n0.458443 0.202110 0.608420 O\n0.858153 0.875038 0.223038 O\n0.141848 0.375038 0.276963 O\n0.141848 0.124962 0.776963 O\n0.211740 0.650746 0.536804 O\n0.858153 0.624962 0.723038 O\n0.788261 0.349254 0.463196 O\n0.541557 0.797890 0.391580 O\n",
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{
"id": "jvasp-45340",
"created_at": "2022-09-04T14:36:51.340393Z",
"updated_at": "2022-09-04T14:36:51.340409Z",
"structure_string": "Y8 S8 O4\n1.0\n0.000000 6.867673 0.016763\n6.898792 0.000000 0.000000\n0.000000 -1.362777 -8.157695\nY S O\n8 8 4\ndirect\n0.249499 0.054735 0.137591 Y\n0.250500 0.554734 0.862408 Y\n0.750500 0.945265 0.862409 Y\n0.749499 0.445265 0.137591 Y\n0.320756 0.144092 0.576139 Y\n0.179244 0.644091 0.423860 Y\n0.679243 0.855908 0.423861 Y\n0.820756 0.355908 0.576139 Y\n0.924100 0.133067 0.318897 S\n0.530374 0.777299 0.076328 S\n0.969625 0.277299 0.923672 S\n0.469625 0.222701 0.923672 S\n0.575899 0.633066 0.681103 S\n0.424100 0.366933 0.318896 S\n0.030374 0.722701 0.076328 S\n0.075899 0.866933 0.681103 S\n0.350343 0.912679 0.383185 O\n0.649656 0.087320 0.616814 O\n0.149656 0.412680 0.616814 O\n0.850343 0.587320 0.383186 O\n",
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{
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"created_at": "2022-09-04T14:36:51.489999Z",
"updated_at": "2022-09-04T14:36:51.490012Z",
"structure_string": "Sr4 P4 S12\n1.0\n0.000000 6.684582 0.008852\n7.579378 0.000000 0.000000\n0.000000 -6.387342 -9.434799\nSr P S\n4 4 12\ndirect\n0.708493 0.611762 0.749674 Sr\n0.291507 0.111761 0.750326 Sr\n0.291507 0.388239 0.250326 Sr\n0.708493 0.888239 0.249674 Sr\n0.370744 0.608818 0.933869 P\n0.629257 0.108818 0.566131 P\n0.629256 0.391182 0.066131 P\n0.370744 0.891182 0.433869 P\n0.782594 0.308222 0.963081 S\n0.217406 0.808222 0.536920 S\n0.137746 0.504111 0.738427 S\n0.862254 0.004111 0.761573 S\n0.862254 0.495889 0.261573 S\n0.405512 0.199643 0.057034 S\n0.594488 0.800357 0.942967 S\n0.405512 0.300357 0.557034 S\n0.782594 0.191778 0.463081 S\n0.594488 0.699643 0.442967 S\n0.137746 0.995889 0.238427 S\n0.217406 0.691778 0.036919 S\n",
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{
"id": "jvasp-21188",
"created_at": "2022-09-04T14:36:51.518363Z",
"updated_at": "2022-09-04T14:36:51.518390Z",
"structure_string": "Ca4 Fe2 Ir2 O12\n1.0\n0.000000 5.304436 0.000064\n5.498936 0.000000 0.000000\n0.000000 -5.299505 -7.577540\nCa Fe Ir O\n4 2 2 12\ndirect\n0.265262 0.060105 0.249626 Ca\n0.734740 0.560105 0.250375 Ca\n0.265262 0.439896 0.749626 Ca\n0.734740 0.939896 0.750375 Ca\n0.000000 0.500000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500001 0.500000 0.500000 Ir\n0.500001 0.000000 0.000000 Ir\n0.760447 0.208069 0.950982 O\n0.654943 0.694763 0.952775 O\n0.239556 0.708069 0.549018 O\n0.851789 0.975822 0.256917 O\n0.148214 0.024179 0.743084 O\n0.239555 0.791932 0.049018 O\n0.345060 0.305238 0.047226 O\n0.654942 0.805238 0.452775 O\n0.345060 0.194763 0.547226 O\n0.851789 0.524179 0.756917 O\n0.760446 0.291931 0.450982 O\n0.148213 0.475822 0.243084 O\n",
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{
"id": "jvasp-11132",
"created_at": "2022-09-04T14:36:51.867597Z",
"updated_at": "2022-09-04T14:36:51.867629Z",
"structure_string": "Nd4 S8\n1.0\n0.000000 8.052008 -0.012495\n4.043184 0.000000 0.000000\n0.000000 -0.005739 -8.136940\nNd S\n4 8\ndirect\n0.370720 0.287010 0.724508 Nd\n0.129280 0.787010 0.275492 Nd\n0.629280 0.712989 0.275492 Nd\n0.870720 0.212989 0.724507 Nd\n0.391459 0.840728 0.997655 S\n0.108541 0.340729 0.002344 S\n0.608541 0.159271 0.002344 S\n0.891459 0.659270 0.997655 S\n0.874869 0.240162 0.367086 S\n0.625131 0.740162 0.632913 S\n0.125131 0.759837 0.632913 S\n0.374869 0.259837 0.367087 S\n",
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{
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"structure_string": "H28 C16\n1.0\n9.029807 0.000000 -1.821030\n0.000000 4.750526 0.000000\n0.074353 0.000000 8.342497\nH C\n28 16\ndirect\n0.553754 0.348066 0.726924 H\n0.028401 0.459293 0.186026 H\n0.971599 0.540708 0.813974 H\n0.971599 0.959294 0.313974 H\n0.028401 0.040707 0.686026 H\n0.949460 0.204884 0.041221 H\n0.050540 0.795117 0.958779 H\n0.949460 0.295116 0.541221 H\n0.817044 0.786445 0.088223 H\n0.182957 0.213556 0.911778 H\n0.182957 0.286444 0.411778 H\n0.817043 0.713556 0.588223 H\n0.739503 0.542093 0.935662 H\n0.260497 0.457907 0.064338 H\n0.050540 0.704885 0.458779 H\n0.739503 0.957908 0.435662 H\n0.260497 0.042093 0.564338 H\n0.446246 0.651935 0.273077 H\n0.446246 0.848066 0.773077 H\n0.553754 0.151934 0.226923 H\n0.444287 0.727149 0.490775 H\n0.444287 0.772852 0.990775 H\n0.555713 0.272852 0.509226 H\n0.555713 0.227149 0.009225 H\n0.775183 0.054545 0.808660 H\n0.224817 0.945456 0.191340 H\n0.224817 0.554546 0.691340 H\n0.775184 0.445455 0.308660 H\n0.805721 0.940478 0.559793 C\n0.960291 0.066371 0.563191 C\n0.805722 0.559523 0.059793 C\n0.194278 0.440478 0.940208 C\n0.194279 0.059523 0.440208 C\n0.039709 0.933630 0.436809 C\n0.726919 0.417296 0.179224 C\n0.393193 0.756814 0.362919 C\n0.273082 0.917297 0.320776 C\n0.726918 0.082704 0.679224 C\n0.606807 0.256813 0.137081 C\n0.393193 0.743188 0.862920 C\n0.606807 0.243187 0.637081 C\n0.039709 0.566372 0.936809 C\n0.273082 0.582704 0.820777 C\n0.960291 0.433629 0.063191 C\n",
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},
{
"id": "jvasp-21321",
"created_at": "2022-09-04T14:36:51.920933Z",
"updated_at": "2022-09-04T14:36:51.920959Z",
"structure_string": "Zn4 Ni2 W2 O12\n1.0\n0.000000 5.171336 0.005980\n5.201082 0.000000 0.000000\n0.000000 -5.036947 -7.692705\nZn Ni W O\n4 2 2 12\ndirect\n0.260552 0.965373 0.253543 Zn\n0.739448 0.465374 0.246457 Zn\n0.739448 0.034626 0.746456 Zn\n0.260551 0.534626 0.753543 Zn\n0.500000 0.000000 -0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n-0.000001 0.000000 0.500000 W\n0.000000 0.500000 0.000000 W\n0.643187 0.079729 0.261293 O\n0.356813 0.579729 0.238707 O\n0.737987 0.673989 0.057131 O\n0.262013 0.173990 0.442869 O\n0.262013 0.326010 0.942868 O\n0.913045 0.185497 0.075111 O\n0.086954 0.814502 0.924888 O\n0.913045 0.314503 0.575111 O\n0.356812 0.920271 0.738706 O\n0.086955 0.685497 0.424888 O\n0.737986 0.826010 0.557131 O\n0.643187 0.420271 0.761293 O\n",
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{
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"structure_string": "Li12 Cu4 O8\n1.0\n0.000000 5.100630 -0.243741\n8.777402 0.000000 0.000000\n0.000000 -2.644042 -5.615351\nLi Cu O\n12 4 8\ndirect\n0.245398 0.491673 0.002299 Li\n0.771617 0.967553 0.869049 Li\n0.288289 0.807397 0.809030 Li\n0.228383 0.467553 0.630951 Li\n0.711712 0.307397 0.690970 Li\n0.245398 0.008327 0.502299 Li\n0.754602 0.508327 -0.002299 Li\n0.288289 0.692603 0.309030 Li\n0.771617 0.532447 0.369049 Li\n0.711712 0.192603 0.190970 Li\n0.228383 0.032447 0.130951 Li\n0.754602 0.991673 0.497701 Li\n0.730425 0.684666 0.680599 Cu\n0.269575 0.184666 0.819400 Cu\n0.730425 0.815333 0.180599 Cu\n0.269575 0.315333 0.319401 Cu\n0.086186 0.002659 0.786100 O\n0.497378 0.651836 0.109869 O\n0.913815 0.997341 0.213900 O\n0.502622 0.151836 0.390131 O\n0.086185 0.497341 0.286100 O\n0.913815 0.502659 0.713900 O\n0.497378 0.848163 0.609869 O\n0.502622 0.348163 0.890131 O\n",
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"Cu",
"O"
],
"chemical_system": "Cu-Li-O",
"density": 3.006848705970936,
"density_atomic": 0.09336431293350111,
"volume": 257.05753350419917,
"volume_molar": 6.450152709086265,
"formula_full": "Li12 Cu4 O8",
"formula_reduced": "Li3CuO2",
"formula_anonymous": "AB2C3",
"energy_above_hull": 0.9312229083333337,
"spacegroup": 14
},
{
"id": "jvasp-9136",
"created_at": "2022-09-04T14:36:52.435669Z",
"updated_at": "2022-09-04T14:36:52.435684Z",
"structure_string": "Co4 As8\n1.0\n0.000000 5.958667 -0.010160\n5.906588 0.000000 0.000000\n0.000000 -2.627540 -5.403222\nCo As\n4 8\ndirect\n0.271128 0.999311 0.284039 Co\n0.728872 0.499311 0.215961 Co\n0.728872 0.000690 0.715961 Co\n0.271128 0.500690 0.784039 Co\n0.343075 0.635564 0.173174 As\n0.656925 0.135564 0.326826 As\n0.656925 0.364437 0.826826 As\n0.343075 0.864437 0.673174 As\n0.153110 0.366040 0.366535 As\n0.846891 0.866041 0.133464 As\n0.846891 0.633960 0.633464 As\n0.153110 0.133960 0.866535 As\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Co",
"As"
],
"chemical_system": "As-Co",
"density": 7.286046262183287,
"density_atomic": 0.06304965107272226,
"volume": 190.3261920697872,
"volume_molar": 9.551425991325452,
"formula_full": "Co4 As8",
"formula_reduced": "CoAs2",
"formula_anonymous": "AB2",
"energy_above_hull": 2.2422148,
"spacegroup": 14
}
]
}