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{
"id": "jvasp-46789",
"created_at": "2022-09-04T14:38:05.756115Z",
"updated_at": "2022-09-04T14:38:05.756133Z",
"structure_string": "Li4 Si6 Ni2 O16\n1.0\n0.000000 6.394744 0.127334\n8.114064 0.000000 0.000000\n0.000000 -1.927745 -6.431884\nLi Si Ni O\n4 6 2 16\ndirect\n0.832190 0.680617 0.244995 Li\n0.606230 0.182581 0.545872 Li\n0.393770 0.682581 0.454127 Li\n0.167810 0.180617 0.755005 Li\n0.782897 0.322730 0.933467 Si\n0.805314 0.834789 0.671570 Si\n0.576892 0.974017 0.951201 Si\n0.217104 0.822730 0.066533 Si\n0.423109 0.474017 0.048799 Si\n0.194686 0.334789 0.328430 Si\n0.004505 0.014274 0.365634 Ni\n-0.004504 0.514274 0.634366 Ni\n0.758573 0.683655 0.505944 O\n0.611177 0.166682 0.894485 O\n0.247794 0.409695 0.839178 O\n0.578624 0.863887 0.742162 O\n0.798781 0.359492 0.703493 O\n0.878095 0.012455 0.597727 O\n0.241427 0.183656 0.494056 O\n0.320322 0.974424 0.959710 O\n0.201219 0.859492 0.296507 O\n0.421376 0.363887 0.257838 O\n0.752206 0.909695 0.160822 O\n0.388823 0.666682 0.105515 O\n0.679678 0.474425 0.040290 O\n0.008397 0.265548 0.112384 O\n0.121905 0.512454 0.402273 O\n-0.008396 0.765548 0.887615 O\n",
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{
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"structure_string": "Li1 Mg1 As1\n1.0\n4.703080 -0.551016 0.000000\n-1.637710 4.444905 0.000000\n0.000000 0.000000 3.091127\nLi Mg As\n1 1 1\ndirect\n0.107845 0.420439 0.000000 Li\n-0.226279 -0.245216 0.000000 Mg\n0.435589 0.093034 0.000000 As\n",
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{
"id": "jvasp-34544",
"created_at": "2022-09-04T14:37:09.474444Z",
"updated_at": "2022-09-04T14:37:09.474466Z",
"structure_string": "K2 Cu2 F6\n1.0\n5.637120 0.505607 -2.627460\n-3.492941 5.081746 -0.954741\n0.347529 -0.505607 6.209661\nK Cu F\n2 2 6\ndirect\n0.000000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 K\n0.500000 -0.000000 0.500000 Cu\n0.500000 0.500001 0.000000 Cu\n0.500000 0.250000 0.750000 F\n0.878817 0.689409 0.189409 F\n0.500001 0.810592 0.689409 F\n0.500001 0.750001 0.250000 F\n0.121184 0.310592 0.810592 F\n0.500000 0.189408 0.310592 F\n",
"nsites": 10,
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"elements": [
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"Cu",
"F"
],
"chemical_system": "Cu-F-K",
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"density_atomic": 0.053774375744853886,
"volume": 185.96217736580573,
"volume_molar": 11.198904081329683,
"formula_full": "K2 Cu2 F6",
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"spacegroup": 140
},
{
"id": "jvasp-92897",
"created_at": "2022-09-04T14:36:06.738470Z",
"updated_at": "2022-09-04T14:36:06.738496Z",
"structure_string": "Mg6 Mo1 C1\n1.0\n6.889822 0.677690 0.000000\n-2.858014 4.950225 0.000000\n0.000000 0.000000 4.101205\nMg Mo C\n6 1 1\ndirect\n0.603823 0.301277 0.250000 Mg\n0.603823 0.802544 0.250000 Mg\n0.301410 0.138281 0.750001 Mg\n0.301410 0.663129 0.750001 Mg\n0.852342 0.176172 0.750001 Mg\n0.894074 0.697038 0.750001 Mg\n0.131010 0.315504 0.250000 Mo\n0.312105 0.906051 0.250000 C\n",
"nsites": 8,
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"density": 2.8508546675921,
"density_atomic": 0.05411994876040808,
"volume": 147.8197999672252,
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"formula_full": "Mg6 Mo1 C1",
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"spacegroup": 38
},
{
"id": "jvasp-118834",
"created_at": "2022-09-04T14:38:29.494826Z",
"updated_at": "2022-09-04T14:38:29.494837Z",
"structure_string": "Ca1 As1 H1\n1.0\n-0.000000 3.232938 3.232938\n3.232938 -0.000000 3.232938\n3.232938 3.232938 -0.000000\nCa As H\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Ca\n0.750000 0.750000 0.750000 As\n0.500000 0.500000 0.500000 H\n",
"nsites": 3,
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"elements": [
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},
{
"id": "jvasp-46750",
"created_at": "2022-09-04T14:38:07.978429Z",
"updated_at": "2022-09-04T14:38:07.978452Z",
"structure_string": "Li6 Mn1 Fe1 P2 C2 O14\n1.0\n0.000000 4.955103 0.108426\n6.379768 0.000000 0.000000\n0.000000 -0.854121 -8.539821\nLi Mn Fe P C O\n6 1 1 2 2 14\ndirect\n0.803940 0.500000 0.897173 Li\n0.270846 0.262285 0.731902 Li\n0.270846 0.737715 0.731902 Li\n0.729938 0.766588 0.267956 Li\n0.729938 0.233412 0.267956 Li\n0.195251 0.000000 0.104799 Li\n0.223615 0.500000 0.341463 Mn\n0.786162 0.000000 0.665724 Fe\n0.261475 0.000000 0.407335 P\n0.735066 0.500000 0.593951 P\n0.665023 0.000000 0.960391 C\n0.337344 0.500000 0.036813 C\n0.521582 0.500000 0.159829 O\n0.149446 0.812497 0.302527 O\n0.149446 0.187504 0.302527 O\n0.824539 0.500000 0.429317 O\n0.579141 0.000000 0.426600 O\n0.418247 0.500000 0.578381 O\n0.916927 0.000000 0.938162 O\n0.848019 0.689265 0.696805 O\n0.848019 0.310735 0.696805 O\n0.483946 0.000000 0.835729 O\n0.410826 0.500000 0.896603 O\n0.589475 0.000000 0.099834 O\n0.164807 0.000000 0.570156 O\n0.086131 0.500000 0.059352 O\n",
"nsites": 26,
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],
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"density": 2.8503769105218986,
"density_atomic": 0.0965202667631692,
"volume": 269.3734784612224,
"volume_molar": 6.239250016555037,
"formula_full": "Li6 Mn1 Fe1 P2 C2 O14",
"formula_reduced": "Li6MnFeP2(CO7)2",
"formula_anonymous": "ABC2D2E6F14",
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"spacegroup": 6
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{
"id": "jvasp-59783",
"created_at": "2022-09-04T14:38:33.097882Z",
"updated_at": "2022-09-04T14:38:33.097913Z",
"structure_string": "Rb1 Cd1 N3 O6\n1.0\n5.805690 -0.000000 -0.000000\n-0.000000 5.805690 0.000000\n-0.000000 0.000000 5.805690\nRb Cd N O\n1 1 3 6\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Cd\n0.500000 0.500000 0.000000 N\n0.500000 0.000000 0.500000 N\n0.000000 0.500000 0.500000 N\n0.500000 0.000000 0.714946 O\n0.000000 0.714946 0.500000 O\n0.000000 0.285054 0.500000 O\n0.500000 0.000000 0.285054 O\n0.285054 0.500000 0.000000 O\n0.714946 0.500000 0.000000 O\n",
"nsites": 11,
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"elements": [
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"N",
"O"
],
"chemical_system": "Cd-N-O-Rb",
"density": 2.8503060640881883,
"density_atomic": 0.056212274379092944,
"volume": 195.68679832836003,
"volume_molar": 10.713213130973788,
"formula_full": "Rb1 Cd1 N3 O6",
"formula_reduced": "RbCd(NO2)3",
"formula_anonymous": "ABC3D6",
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"spacegroup": 200
},
{
"id": "jvasp-101882",
"created_at": "2022-09-04T14:36:54.869362Z",
"updated_at": "2022-09-04T14:36:54.869381Z",
"structure_string": "Sn1 H4 C3 O6\n1.0\n4.567388 -0.014961 -0.093348\n-0.650702 4.875326 -1.474005\n0.058160 -0.124099 6.705163\nSn H C O\n1 4 3 6\ndirect\n0.127067 0.133586 0.857375 Sn\n0.519581 0.656647 0.288288 H\n0.453769 0.450052 0.460371 H\n0.338418 0.604885 0.877794 H\n0.147400 0.956755 0.152849 H\n0.816188 0.347166 0.258329 C\n0.806484 0.773797 0.556942 C\n0.624432 0.553251 0.386045 C\n0.365511 0.421931 0.775967 O\n0.280678 0.927024 0.033740 O\n0.899084 0.398008 0.084859 O\n0.885320 0.157292 0.319390 O\n0.689192 0.937713 0.711450 O\n0.089294 0.804145 0.557518 O\n",
"nsites": 14,
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"elements": [
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"density_atomic": 0.0943226438921539,
"volume": 148.42671305956225,
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"formula_full": "Sn1 H4 C3 O6",
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{
"id": "jvasp-56358",
"created_at": "2022-09-04T14:37:40.972792Z",
"updated_at": "2022-09-04T14:37:40.972812Z",
"structure_string": "Ca3 Si1 Br2\n1.0\n2.231390 -3.864881 -0.000000\n2.231390 3.864881 -0.000000\n0.000000 0.000000 10.407681\nCa Si Br\n3 1 2\ndirect\n0.333333 0.666667 0.129890 Ca\n0.666667 0.333333 0.870110 Ca\n0.000000 -0.000000 0.500000 Ca\n0.000000 0.000000 0.000000 Si\n0.333333 0.666667 0.644080 Br\n0.666667 0.333333 0.355919 Br\n",
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"elements": [
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"formula_full": "Ca3 Si1 Br2",
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"spacegroup": 164
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{
"id": "jvasp-96071",
"created_at": "2022-09-04T14:35:58.529860Z",
"updated_at": "2022-09-04T14:35:58.529884Z",
"structure_string": "Eu2 Al4 Cl16\n1.0\n6.800734 0.000000 0.000000\n0.000000 6.444818 -0.346929\n0.000000 0.285827 12.999106\nEu Al Cl\n2 4 16\ndirect\n0.175887 0.500000 0.250000 Eu\n0.824112 0.500001 0.750000 Eu\n0.258048 0.665561 0.912429 Al\n0.258048 0.334440 0.587571 Al\n0.741952 0.334440 0.087571 Al\n0.741952 0.665561 0.412429 Al\n0.845572 0.645287 0.128530 Cl\n0.154427 0.354714 0.871470 Cl\n0.154427 0.645287 0.628530 Cl\n0.491510 0.233518 0.178309 Cl\n0.491510 0.766483 0.321692 Cl\n0.508489 0.766483 0.821692 Cl\n0.508489 0.233518 0.678309 Cl\n0.001459 0.840974 0.371338 Cl\n0.998540 0.840975 0.871339 Cl\n0.660984 0.289085 0.926976 Cl\n0.660984 0.710916 0.573024 Cl\n0.339015 0.710916 0.073024 Cl\n0.339015 0.289085 0.426976 Cl\n0.845572 0.354714 0.371470 Cl\n0.001459 0.159026 0.128662 Cl\n0.998540 0.159026 0.628662 Cl\n",
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{
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{
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"structure_string": "Mg6 Al1 Mo1\n1.0\n6.154499 0.156648 0.000000\n-2.941589 5.094981 0.000000\n0.000000 0.000000 4.921030\nMg Al Mo\n6 1 1\ndirect\n0.656846 0.329097 0.250000 Mg\n0.656846 0.827749 0.250000 Mg\n0.332940 0.155431 0.750000 Mg\n0.332940 0.677510 0.750000 Mg\n0.848588 0.174295 0.750000 Mg\n0.857050 0.678526 0.750000 Mg\n0.161625 0.330812 0.250000 Al\n0.153165 0.826582 0.250000 Mo\n",
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"formula_full": "Mg6 Al1 Mo1",
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"spacegroup": 38
}
]
}