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{
"id": "jvasp-43005",
"created_at": "2022-09-04T14:38:13.128885Z",
"updated_at": "2022-09-04T14:38:13.128925Z",
"structure_string": "Li2 Fe4 O4 F6\n1.0\n3.749176 0.000000 0.000000\n-1.874588 4.760174 0.000000\n0.000000 -0.000000 10.310454\nLi Fe O F\n2 4 4 6\ndirect\n0.173514 0.347028 0.250000 Li\n0.826486 0.652971 0.750000 Li\n0.156643 0.313286 0.559487 Fe\n0.156643 0.313286 0.940513 Fe\n0.843357 0.686713 0.059487 Fe\n0.843357 0.686713 0.440513 Fe\n0.321199 0.642397 0.444341 O\n0.321199 0.642397 0.055659 O\n0.678801 0.357602 0.944341 O\n0.678801 0.357602 0.555659 O\n0.037604 0.075206 0.118658 F\n0.037604 0.075206 0.381341 F\n0.244864 0.489728 0.750000 F\n0.755136 0.510271 0.250000 F\n0.962397 0.924793 0.618658 F\n0.962397 0.924793 0.881341 F\n",
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"formula_full": "Li2 Fe4 O4 F6",
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{
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"updated_at": "2022-09-04T14:38:13.484155Z",
"structure_string": "Mo2 W2 Se6 S2\n1.0\n3.292715 0.000000 0.000000\n-1.646357 2.852108 -0.003825\n0.000000 -0.041987 31.362417\nMo W Se S\n2 2 6 2\ndirect\n0.338669 0.677338 0.064362 Mo\n0.323379 0.646759 0.479645 Mo\n0.666324 0.332649 0.275823 W\n0.671640 0.343281 0.683089 W\n0.333960 0.667924 0.329869 Se\n0.339311 0.678626 0.737093 Se\n0.671734 0.343470 0.010667 Se\n0.672290 0.344585 0.118123 Se\n0.332075 0.664153 0.221764 Se\n0.337174 0.674351 0.629031 Se\n0.655805 0.311610 0.430691 S\n0.657625 0.315251 0.528594 S\n",
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"density_atomic": 0.040742942584180056,
"volume": 294.52953662358794,
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"spacegroup": 8
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{
"id": "jvasp-51682",
"created_at": "2022-09-04T14:38:13.433712Z",
"updated_at": "2022-09-04T14:38:13.433729Z",
"structure_string": "Ce1 H3 C3 O6\n1.0\n5.354787 3.091588 1.362624\n-5.354787 3.091588 1.362624\n0.000000 -6.183175 1.362624\nCe H C O\n1 3 3 6\ndirect\n0.001132 0.001132 0.001132 Ce\n0.855499 0.370421 0.370421 H\n0.370421 0.370421 0.855500 H\n0.370421 0.855499 0.370421 H\n0.149785 0.609702 0.609702 C\n0.609702 0.609702 0.149785 C\n0.609702 0.149785 0.609702 C\n0.282600 0.881880 0.881880 O\n0.881880 0.881880 0.282600 O\n0.881880 0.282600 0.881880 O\n0.334884 0.590537 0.590537 O\n0.590537 0.590537 0.334884 O\n0.590537 0.334884 0.590537 O\n",
"nsites": 13,
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"elements": [
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],
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"density": 3.375953678339223,
"density_atomic": 0.09604887922560143,
"volume": 135.34775319413518,
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"formula_full": "Ce1 H3 C3 O6",
"formula_reduced": "CeH3(CO2)3",
"formula_anonymous": "AB3C3D6",
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"spacegroup": 160
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{
"id": "jvasp-25879",
"created_at": "2022-09-04T14:38:16.387967Z",
"updated_at": "2022-09-04T14:38:16.387995Z",
"structure_string": "Ag2 Bi2 P4 S12\n1.0\n6.454761 0.013207 -0.019569\n-0.696243 7.181981 0.169374\n-0.191704 -0.627203 9.647036\nAg Bi P S\n2 2 4 12\ndirect\n0.060317 0.019130 0.301262 Ag\n0.939684 0.980871 0.698738 Ag\n0.534543 0.373756 0.770333 Bi\n0.465458 0.626245 0.229666 Bi\n0.942003 0.610414 0.070540 P\n0.437633 0.880512 0.565282 P\n0.562367 0.119489 0.434718 P\n0.057998 0.389587 0.929460 P\n0.314906 0.301203 0.028205 S\n0.873715 0.489409 0.250814 S\n0.333521 0.002517 0.745461 S\n0.820539 0.178322 0.920829 S\n0.666480 0.997484 0.254539 S\n0.679079 0.722375 0.591963 S\n0.320922 0.277626 0.408037 S\n0.126286 0.510592 0.749186 S\n0.801668 0.258366 0.548736 S\n0.179462 0.821679 0.079171 S\n0.685095 0.698798 0.971795 S\n0.198332 0.741635 0.451263 S\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Ag-Bi-P-S",
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"density_atomic": 0.044647291457247926,
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"formula_full": "Ag2 Bi2 P4 S12",
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"spacegroup": 2
},
{
"id": "jvasp-117355",
"created_at": "2022-09-04T14:38:26.414528Z",
"updated_at": "2022-09-04T14:38:26.414546Z",
"structure_string": "Ho4 Co2 Pt2 O12\n1.0\n5.800776 0.000000 0.000000\n-0.000000 4.311035 2.989179\n-0.000000 0.017765 9.198672\nHo Co Pt O\n4 2 2 12\ndirect\n0.082418 0.722817 0.749669 Ho\n0.917583 0.277183 0.250331 Ho\n0.582418 0.277183 0.750331 Ho\n0.417583 0.722817 0.249669 Ho\n0.500000 0.499999 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.000001 0.500000 Pt\n0.000000 0.000000 0.000000 Pt\n0.690081 0.384044 0.438662 O\n0.309919 0.615956 0.561338 O\n0.689273 0.760603 0.059071 O\n0.310727 0.239397 0.940929 O\n0.189273 0.239397 0.440929 O\n0.550877 0.124784 0.246002 O\n0.050877 0.875216 0.253998 O\n0.949124 0.124784 0.746002 O\n0.809920 0.384044 0.938662 O\n0.449123 0.875216 0.753998 O\n0.810728 0.760603 0.559071 O\n0.190081 0.615956 0.061338 O\n",
"nsites": 20,
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"elements": [
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"Pt",
"O"
],
"chemical_system": "Co-Ho-O-Pt",
"density": 9.828717416018932,
"density_atomic": 0.08706010132886453,
"volume": 229.72635793807714,
"volume_molar": 6.91722231892622,
"formula_full": "Ho4 Co2 Pt2 O12",
"formula_reduced": "Ho2CoPtO6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 14
},
{
"id": "jvasp-112272",
"created_at": "2022-09-04T14:38:26.231063Z",
"updated_at": "2022-09-04T14:38:26.231091Z",
"structure_string": "Tl2 Sb2 P4 Se12\n1.0\n7.807242 -0.000000 0.000000\n0.000000 6.957693 0.102866\n-0.000000 -0.036020 10.093638\nTl Sb P Se\n2 2 4 12\ndirect\n0.777840 0.190383 0.000778 Tl\n0.277840 0.809616 -0.000778 Tl\n0.512772 0.309113 0.516895 Sb\n0.012772 0.690887 0.483106 Sb\n0.288343 0.302333 0.808417 P\n0.788343 0.697666 0.191583 P\n0.069773 0.194800 0.678482 P\n0.569773 0.805200 0.321518 P\n0.876702 0.432216 0.305605 Se\n0.376702 0.567783 0.694396 Se\n0.195737 0.340202 0.008055 Se\n0.695737 0.659798 0.991946 Se\n0.990610 0.916126 0.227516 Se\n0.972059 0.923747 0.765110 Se\n0.695187 0.851580 0.523556 Se\n0.195187 0.148420 0.476444 Se\n0.872304 0.429732 0.678514 Se\n0.472060 0.076253 0.234890 Se\n0.490610 0.083873 0.772485 Se\n0.372304 0.570268 0.321486 Se\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"Se"
],
"chemical_system": "P-Sb-Se-Tl",
"density": 5.220085941889919,
"density_atomic": 0.03647509691563736,
"volume": 548.3193107411795,
"volume_molar": 16.510280353547813,
"formula_full": "Tl2 Sb2 P4 Se12",
"formula_reduced": "TlSb(PSe3)2",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 1.80847999,
"spacegroup": 4
},
{
"id": "jvasp-43733",
"created_at": "2022-09-04T14:38:16.100284Z",
"updated_at": "2022-09-04T14:38:16.100311Z",
"structure_string": "Li6 Fe1 O4 F2\n1.0\n5.431247 0.025880 -0.011827\n2.518467 4.835593 0.017798\n2.499111 1.714214 4.724480\nLi Fe O F\n6 1 4 2\ndirect\n0.720993 0.492789 0.071499 Li\n0.491619 0.089850 0.749600 Li\n0.915177 0.301020 0.519935 Li\n0.084825 0.698978 0.480065 Li\n0.508383 0.910149 0.250400 Li\n0.279009 0.507210 0.928500 Li\n0.000000 0.000000 0.000000 Fe\n0.348097 0.791508 0.083973 O\n0.902361 0.657109 0.204619 O\n0.097641 0.342890 0.795381 O\n0.651905 0.208491 0.916027 O\n0.771124 0.116519 0.400186 F\n0.228877 0.883479 0.599814 F\n",
"nsites": 13,
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"elements": [
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"density": 2.6778803856526583,
"density_atomic": 0.10509312331501616,
"volume": 123.69981583887805,
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"formula_full": "Li6 Fe1 O4 F2",
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{
"id": "jvasp-23052",
"created_at": "2022-09-04T14:38:30.803134Z",
"updated_at": "2022-09-04T14:38:30.803159Z",
"structure_string": "Li6 Ga6 Si6 O24\n1.0\n8.088988 -0.000969 -2.604338\n-3.574221 7.256490 -2.604339\n-0.000603 -0.000969 8.497899\nLi Ga Si O\n6 6 6 24\ndirect\n0.210049 0.434551 0.607161 Li\n0.724755 0.126792 0.893393 Li\n0.126793 0.893393 0.724755 Li\n0.893394 0.724755 0.126792 Li\n0.434552 0.607161 0.210048 Li\n0.607161 0.210048 0.434552 Li\n0.768603 0.944624 0.534143 Ga\n0.459453 0.234184 0.054070 Ga\n0.054070 0.459452 0.234184 Ga\n0.234184 0.054070 0.459452 Ga\n0.944625 0.534143 0.768602 Ga\n0.534144 0.768602 0.944624 Ga\n0.796388 0.567200 0.387829 Si\n0.387830 0.796387 0.567200 Si\n0.567200 0.387829 0.796387 Si\n0.097609 0.280879 0.873459 Si\n0.873459 0.097609 0.280879 Si\n0.280879 0.873459 0.097609 Si\n0.989196 0.975469 0.308444 O\n0.702762 0.376741 0.694441 O\n0.354823 0.299386 0.633884 O\n0.633884 0.354823 0.299386 O\n0.006946 0.060707 0.727165 O\n0.580495 0.262308 0.909738 O\n0.262309 0.909738 0.580495 O\n0.909738 0.580494 0.262308 O\n0.404975 0.758348 0.085323 O\n0.758348 0.085324 0.404975 O\n0.085324 0.404975 0.758348 O\n0.021514 0.310705 0.353853 O\n0.310705 0.353853 0.021513 O\n0.353853 0.021514 0.310705 O\n0.060707 0.727165 0.006945 O\n0.636536 0.603389 0.939313 O\n0.603390 0.939313 0.636535 O\n0.376742 0.694441 0.702762 O\n0.694442 0.702762 0.376741 O\n0.299386 0.633884 0.354823 O\n0.308445 0.989195 0.975469 O\n0.975470 0.308444 0.989195 O\n0.727165 0.006945 0.060707 O\n0.939313 0.636535 0.603389 O\n",
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"volume": 498.7365283920892,
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"formula_full": "Li6 Ga6 Si6 O24",
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{
"id": "jvasp-51740",
"created_at": "2022-09-04T14:38:16.082579Z",
"updated_at": "2022-09-04T14:38:16.082618Z",
"structure_string": "Yb4 Mg4 Ni4 H16\n1.0\n6.589115 -0.000000 0.000000\n0.000000 6.589115 -0.000000\n-0.000000 -0.000000 6.589115\nYb Mg Ni H\n4 4 4 16\ndirect\n0.155932 0.655932 0.844067 Yb\n0.655932 0.844067 0.155932 Yb\n0.844067 0.155932 0.655932 Yb\n0.344068 0.344068 0.344068 Yb\n0.841074 0.341075 0.158925 Mg\n0.341075 0.158925 0.841074 Mg\n0.158925 0.841074 0.341075 Mg\n0.658925 0.658925 0.658925 Mg\n0.044045 0.044045 0.044045 Ni\n0.544044 0.455955 0.955955 Ni\n0.955955 0.544044 0.455955 Ni\n0.455955 0.955955 0.544044 Ni\n0.234788 0.057219 0.562642 H\n0.557219 0.937357 0.765211 H\n0.062642 0.265212 0.942780 H\n0.734788 0.442780 0.437357 H\n0.942780 0.062642 0.265212 H\n0.437357 0.734788 0.442780 H\n0.765211 0.557219 0.937357 H\n0.095028 0.404972 0.595028 H\n0.937357 0.765211 0.557219 H\n0.265212 0.942780 0.062642 H\n0.904971 0.904971 0.904971 H\n0.404972 0.595028 0.095028 H\n0.562642 0.234788 0.057219 H\n0.595028 0.095028 0.404972 H\n0.442780 0.437357 0.734788 H\n0.057219 0.562642 0.234788 H\n",
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{
"id": "jvasp-51609",
"created_at": "2022-09-04T14:38:29.969899Z",
"updated_at": "2022-09-04T14:38:29.969922Z",
"structure_string": "Na4 V4 Zn2 O14\n1.0\n8.330574 0.000000 -0.000000\n-0.000000 8.330574 -0.000000\n0.000000 -0.000000 5.072141\nNa V Zn O\n4 4 2 14\ndirect\n0.162859 0.337141 0.491137 Na\n0.337141 0.837141 0.508863 Na\n0.662859 0.162859 0.508863 Na\n0.837141 0.662859 0.491137 Na\n0.145148 0.645148 0.920544 V\n0.645148 0.854851 0.079455 V\n0.354852 0.145148 0.079455 V\n0.854851 0.354852 0.920544 V\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.000000 Zn\n0.353120 0.146880 0.750181 O\n0.904425 0.170320 0.789135 O\n0.670320 0.404425 0.789135 O\n0.595575 0.670320 0.210865 O\n0.500000 0.000000 0.204995 O\n0.853120 0.353120 0.249819 O\n0.000000 0.500000 0.795005 O\n0.146880 0.646879 0.249819 O\n0.404425 0.329680 0.210865 O\n0.829680 0.904425 0.210865 O\n0.329680 0.595575 0.789135 O\n0.646879 0.853120 0.750181 O\n0.170320 0.095575 0.210865 O\n0.095575 0.829680 0.789135 O\n",
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{
"id": "jvasp-85278",
"created_at": "2022-09-04T14:38:16.110960Z",
"updated_at": "2022-09-04T14:38:16.110983Z",
"structure_string": "U4 Cu4 As6 O2\n1.0\n3.916148 -0.000000 -0.000000\n0.000000 3.916148 -0.000000\n-0.000000 0.000000 18.068387\nU Cu As O\n4 4 6 2\ndirect\n0.250000 0.250000 0.625541 U\n0.250000 0.250000 0.070363 U\n0.750000 0.750000 0.929637 U\n0.750000 0.750000 0.374459 U\n0.750000 0.250000 0.769622 Cu\n0.250000 0.750000 0.769622 Cu\n0.750000 0.250000 0.230378 Cu\n0.250000 0.750000 0.230378 Cu\n0.750000 0.750000 0.147257 As\n0.750000 0.750000 0.677196 As\n0.250000 0.250000 0.322804 As\n0.250000 0.250000 0.852743 As\n0.250000 0.750000 0.500000 As\n0.750000 0.250000 0.500000 As\n0.250000 0.750000 0.000000 O\n0.750000 0.250000 0.000000 O\n",
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"formula_full": "U4 Cu4 As6 O2",
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{
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"created_at": "2022-09-04T14:38:13.200983Z",
"updated_at": "2022-09-04T14:38:13.200995Z",
"structure_string": "Sr3 Ge2 B6 O16\n1.0\n-5.037072 0.012261 -0.002423\n-0.043006 -7.355251 -0.035900\n1.893656 1.958266 8.097154\nSr Ge B O\n3 2 6 16\ndirect\n0.096795 0.094724 0.741665 Sr\n0.903205 0.905275 0.258335 Sr\n-0.000000 0.500000 0.500000 Sr\n0.700652 0.313062 0.052289 Ge\n0.299348 0.686938 0.947711 Ge\n0.730371 0.760076 0.804771 B\n0.269629 0.239923 0.195229 B\n0.539636 0.409915 0.739546 B\n0.540967 0.186796 0.459396 B\n0.459033 0.813204 0.540603 B\n0.460363 0.590085 0.260453 B\n0.264025 0.682431 0.147852 O\n0.029728 0.810468 0.858135 O\n0.970272 0.189531 0.141865 O\n0.669542 0.566654 0.704390 O\n0.330458 0.433346 0.295610 O\n0.735975 0.317568 0.852148 O\n0.293064 0.462851 0.809325 O\n0.186075 0.822180 0.512658 O\n0.410549 0.271413 0.583975 O\n0.589451 0.728586 0.416025 O\n0.813925 0.177820 0.487342 O\n0.382467 0.202712 0.044178 O\n0.376770 0.108814 0.301190 O\n0.623229 0.891186 0.698810 O\n0.706936 0.537148 0.190675 O\n0.617533 0.797287 0.955822 O\n",
"nsites": 27,
"nelements": 4,
"elements": [
"Sr",
"Ge",
"B",
"O"
],
"chemical_system": "B-Ge-O-Sr",
"density": 4.040387500130452,
"density_atomic": 0.09011815709882015,
"volume": 299.60665940375173,
"volume_molar": 6.682494353936188,
"formula_full": "Sr3 Ge2 B6 O16",
"formula_reduced": "Sr3Ge2(B3O8)2",
"formula_anonymous": "A2B3C6D16",
"energy_above_hull": 3.0028008270370368,
"spacegroup": 2
}
]
}