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"results": [
{
"id": "jvasp-4167",
"created_at": "2022-09-04T14:36:40.534502Z",
"updated_at": "2022-09-04T14:36:40.534527Z",
"structure_string": "V2 Br2 O2\n1.0\n3.429432 0.000000 0.000000\n0.000000 3.788139 0.000000\n0.000000 0.000000 8.345251\nV Br O\n2 2 2\ndirect\n0.500000 0.500000 0.894390 V\n0.000000 0.000000 0.105610 V\n0.000000 0.500000 0.673825 Br\n0.500000 0.000000 0.326175 Br\n0.500000 0.000000 0.956588 O\n0.000000 0.500000 0.043412 O\n",
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"volume": 108.41453360075741,
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"formula_full": "V2 Br2 O2",
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{
"id": "jvasp-94857",
"created_at": "2022-09-04T14:36:30.889729Z",
"updated_at": "2022-09-04T14:36:30.889757Z",
"structure_string": "Rb2 Te1 Se4\n1.0\n-0.014340 0.000000 -5.350807\n-4.922354 -4.310929 -2.464384\n-4.922354 4.310929 -2.464384\nRb Te Se\n2 1 4\ndirect\n0.336659 0.321292 0.321292 Rb\n0.663341 0.678707 0.678707 Rb\n0.000000 0.000000 0.000000 Te\n0.258465 0.325299 0.846594 Se\n0.258465 0.846594 0.325299 Se\n0.741535 0.674700 0.153406 Se\n0.741535 0.153406 0.674700 Se\n",
"nsites": 7,
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"volume": 226.78268790399318,
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"formula_full": "Rb2 Te1 Se4",
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{
"id": "jvasp-58958",
"created_at": "2022-09-04T14:38:17.196996Z",
"updated_at": "2022-09-04T14:38:17.197010Z",
"structure_string": "Rb12 Bi4 Se12\n1.0\n10.121481 0.000000 -0.000000\n-0.000000 10.121481 0.000000\n-0.000000 -0.000000 10.121481\nRb Bi Se\n12 4 12\ndirect\n0.324028 0.324028 0.324028 Rb\n0.175972 0.675972 0.824028 Rb\n0.824028 0.175972 0.675972 Rb\n0.675972 0.824028 0.175972 Rb\n0.569787 0.569787 0.569787 Rb\n0.930213 0.430213 0.069787 Rb\n0.069787 0.930213 0.430213 Rb\n0.430213 0.069787 0.930213 Rb\n0.813842 0.813842 0.813842 Rb\n0.686158 0.186158 0.313842 Rb\n0.313842 0.686158 0.186158 Rb\n0.186158 0.313842 0.686158 Rb\n0.965128 0.534872 0.465128 Bi\n0.534872 0.465128 0.965128 Bi\n0.465128 0.965128 0.534872 Bi\n0.034872 0.034872 0.034872 Bi\n0.219696 0.612012 0.499019 Se\n0.499019 0.219696 0.612012 Se\n0.612012 0.499019 0.219696 Se\n0.887988 0.500981 0.719696 Se\n0.999019 0.280304 0.387988 Se\n0.387988 0.999019 0.280304 Se\n0.000981 0.780304 0.112012 Se\n0.500981 0.719696 0.887988 Se\n0.112012 0.000981 0.780304 Se\n0.719696 0.887988 0.500981 Se\n0.780304 0.112012 0.000981 Se\n0.280304 0.387988 0.999019 Se\n",
"nsites": 28,
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"elements": [
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"Bi",
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],
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"density": 4.4985979228326185,
"density_atomic": 0.02700385944186878,
"volume": 1036.8888217728882,
"volume_molar": 22.30103727566745,
"formula_full": "Rb12 Bi4 Se12",
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"formula_anonymous": "AB3C3",
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"spacegroup": 198
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{
"id": "jvasp-85473",
"created_at": "2022-09-04T14:36:17.318694Z",
"updated_at": "2022-09-04T14:36:17.318709Z",
"structure_string": "Cu4 As2 Cl2 O8\n1.0\n4.883220 0.000000 -0.089361\n0.000000 6.785073 0.000000\n0.004808 0.000000 6.716592\nCu As Cl O\n4 2 2 8\ndirect\n0.345832 0.250000 0.266011 Cu\n0.654168 0.750000 0.733988 Cu\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.000000 Cu\n0.498077 0.750000 0.239154 As\n0.501923 0.250000 0.760846 As\n0.821559 0.250000 0.261664 Cl\n0.178441 0.750000 0.738336 Cl\n0.286562 0.546368 0.206660 O\n0.713439 0.046368 0.793340 O\n0.750857 0.750000 0.049388 O\n0.286562 0.953631 0.206660 O\n0.307202 0.250000 0.551587 O\n0.692799 0.750000 0.448412 O\n0.713439 0.453632 0.793340 O\n0.249143 0.250000 0.950612 O\n",
"nsites": 16,
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"elements": [
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"Cl",
"O"
],
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"density": 4.498827761929225,
"density_atomic": 0.07189596389009688,
"volume": 222.54378596910192,
"volume_molar": 8.37618752730778,
"formula_full": "Cu4 As2 Cl2 O8",
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"formula_anonymous": "ABC2D4",
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"spacegroup": 11
},
{
"id": "jvasp-106793",
"created_at": "2022-09-04T14:36:54.988102Z",
"updated_at": "2022-09-04T14:36:54.988123Z",
"structure_string": "La2 Mg1 Al3\n1.0\n5.072360 -0.005413 2.825425\n1.657869 4.793781 2.825425\n-0.007608 -0.005413 5.806187\nLa Mg Al\n2 1 3\ndirect\n0.620248 0.620249 0.620250 La\n0.379751 0.379752 0.379752 La\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n-0.000000 0.000000 0.500000 Al\n",
"nsites": 6,
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"elements": [
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],
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"density": 4.498828720576859,
"density_atomic": 0.04243597427549157,
"volume": 141.3894720797122,
"volume_molar": 14.191121714101945,
"formula_full": "La2 Mg1 Al3",
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"formula_anonymous": "AB2C3",
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"spacegroup": 166
},
{
"id": "jvasp-117127",
"created_at": "2022-09-04T14:38:48.150033Z",
"updated_at": "2022-09-04T14:38:48.150059Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n6.688860 0.000344 3.513959\n6.087900 2.770978 3.513959\n-0.012024 -0.002608 12.443362\nLi Mn Co O\n8 2 4 14\ndirect\n0.000001 -0.000000 0.500000 Li\n0.296058 0.296058 0.058961 Li\n0.573907 0.573904 0.646207 Li\n0.426095 0.426094 0.353793 Li\n0.703944 0.703941 0.941039 Li\n0.871898 0.871896 0.186324 Li\n0.128104 0.128102 0.813676 Li\n0.500000 0.500000 0.000000 Li\n0.356440 0.356438 0.715490 Mn\n0.643562 0.643560 0.284510 Mn\n0.784216 0.784213 0.572530 Co\n0.068331 0.068331 0.142717 Co\n0.931671 0.931668 0.857283 Co\n0.215786 0.215785 0.427470 Co\n0.893558 0.893557 0.021457 O\n0.955763 0.955760 0.681959 O\n0.241571 0.241570 0.258339 O\n0.526226 0.526224 0.822046 O\n0.382208 0.382207 0.546491 O\n0.667533 0.667532 0.121797 O\n0.809292 0.809290 0.406841 O\n0.106444 0.106442 0.978543 O\n0.044239 0.044239 0.318041 O\n0.332469 0.332466 0.878203 O\n0.617794 0.617792 0.453509 O\n0.473776 0.473775 0.177954 O\n0.758431 0.758429 0.741661 O\n0.190710 0.190709 0.593159 O\n",
"nsites": 28,
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"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.498976830032166,
"density_atomic": 0.12135380894782578,
"volume": 230.73029386360813,
"volume_molar": 4.962465383010044,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
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"spacegroup": 12
},
{
"id": "jvasp-114696",
"created_at": "2022-09-04T14:38:42.960790Z",
"updated_at": "2022-09-04T14:38:42.960814Z",
"structure_string": "Zn1 H1 C1\n1.0\n3.473288 0.000000 -0.000000\n-1.736644 3.007955 0.000000\n-0.000000 0.000000 2.770536\nZn H C\n1 1 1\ndirect\n0.666667 0.333334 0.000000 Zn\n0.333334 0.666668 0.000000 H\n0.000000 0.000000 0.000000 C\n",
"nsites": 3,
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"elements": [
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"H",
"C"
],
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"density": 4.49927269288335,
"density_atomic": 0.10364427700565002,
"volume": 28.945158253518034,
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"formula_full": "Zn1 H1 C1",
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"spacegroup": 187
},
{
"id": "jvasp-36824",
"created_at": "2022-09-04T14:37:58.889456Z",
"updated_at": "2022-09-04T14:37:58.889487Z",
"structure_string": "Cu2 O4 F2\n1.0\n3.154686 0.000000 0.000000\n0.000000 4.567460 0.000000\n0.000000 0.000000 5.867659\nCu O F\n2 4 2\ndirect\n0.000000 0.676068 0.793940 Cu\n0.500001 0.176068 0.206060 Cu\n0.000000 0.996732 0.381517 O\n0.500001 0.496732 0.618483 O\n0.500001 0.524917 0.394809 O\n0.000000 0.024917 0.605191 O\n0.000000 0.347752 0.015065 F\n0.500001 0.847752 0.984935 F\n",
"nsites": 8,
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"elements": [
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"O",
"F"
],
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"density": 4.499379851480733,
"density_atomic": 0.09462245877785487,
"volume": 84.54652419021998,
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"formula_full": "Cu2 O4 F2",
"formula_reduced": "CuO2F",
"formula_anonymous": "ABC2",
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"spacegroup": 31
},
{
"id": "jvasp-112379",
"created_at": "2022-09-04T14:38:39.574710Z",
"updated_at": "2022-09-04T14:38:39.574733Z",
"structure_string": "Ba2 Sr3 Ca1 Mg2 Si4 O16\n1.0\n5.502339 -0.000000 0.000000\n-2.751169 4.765166 0.000000\n-0.000000 -0.000000 13.998334\nBa Sr Ca Mg Si O\n2 3 1 2 4 16\ndirect\n0.333334 0.666667 0.251557 Ba\n0.333334 0.666667 0.748829 Ba\n0.666667 0.333334 0.920227 Sr\n0.000000 0.000000 0.080282 Sr\n0.000000 0.000000 0.578197 Sr\n0.666667 0.333334 0.417794 Ca\n0.333334 0.666667 0.001713 Mg\n0.333334 0.666667 0.498210 Mg\n0.000000 0.000000 0.864345 Si\n0.000000 0.000000 0.363351 Si\n0.666667 0.333334 0.633309 Si\n0.666667 0.333334 0.139709 Si\n0.158991 0.317981 0.912172 O\n0.158767 0.317535 0.410885 O\n0.158991 0.841010 0.912172 O\n0.158767 0.841233 0.410885 O\n0.983835 0.491918 0.585705 O\n0.983776 0.491888 0.091275 O\n0.508083 0.016165 0.585705 O\n0.666667 0.333334 0.748910 O\n0.508083 0.491918 0.585705 O\n0.508112 0.491888 0.091275 O\n0.000000 0.000000 0.749140 O\n0.000000 0.000000 0.248292 O\n0.682466 0.841233 0.410885 O\n0.666667 0.333334 0.256010 O\n0.508112 0.016224 0.091275 O\n0.682019 0.841010 0.912172 O\n",
"nsites": 28,
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"elements": [
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],
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"formula_full": "Ba2 Sr3 Ca1 Mg2 Si4 O16",
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{
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"created_at": "2022-09-04T14:36:53.249426Z",
"updated_at": "2022-09-04T14:36:53.249460Z",
"structure_string": "Ba6 Yb2\n1.0\n8.470722 0.000000 0.000000\n-4.235361 7.335861 0.000000\n-0.000000 -0.000000 6.948822\nYb Ba\n2 6\ndirect\n0.333333 0.666667 0.750000 Yb\n0.666667 0.333333 0.250000 Yb\n0.168411 0.336821 0.250000 Ba\n0.663179 0.831589 0.250000 Ba\n0.168411 0.831589 0.250000 Ba\n0.831589 0.663179 0.750000 Ba\n0.336821 0.168411 0.750000 Ba\n0.831589 0.168411 0.750000 Ba\n",
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},
{
"id": "jvasp-115193",
"created_at": "2022-09-04T14:38:45.575178Z",
"updated_at": "2022-09-04T14:38:45.575211Z",
"structure_string": "Li1 I2\n1.0\n3.319531 0.047806 -0.114582\n0.084986 -6.000979 -0.049771\n-0.166907 0.038151 -4.823450\nLi I\n1 2\ndirect\n0.935914 0.936068 0.878367 Li\n0.435872 0.935843 0.378359 I\n0.936362 0.435905 0.878366 I\n",
"nsites": 3,
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"elements": [
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"volume": 96.22591781056175,
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"formula_full": "Li1 I2",
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},
{
"id": "jvasp-12759",
"created_at": "2022-09-04T14:38:11.613717Z",
"updated_at": "2022-09-04T14:38:11.613735Z",
"structure_string": "Rb2 Ni2 Br6\n1.0\n3.637577 -6.300468 0.000000\n3.637577 6.300468 -0.000000\n0.000000 0.000000 6.180621\nRb Ni Br\n2 2 6\ndirect\n0.666667 0.333333 0.250000 Rb\n0.333333 0.666667 0.750000 Rb\n0.000000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.677185 0.838592 0.250000 Br\n0.838592 0.161409 0.750000 Br\n0.161409 0.838592 0.250000 Br\n0.322816 0.161409 0.750000 Br\n0.838592 0.677185 0.750000 Br\n0.161409 0.322816 0.250000 Br\n",
"nsites": 10,
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],
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"density": 4.500075207534779,
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"volume": 283.30035202676265,
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"formula_full": "Rb2 Ni2 Br6",
"formula_reduced": "RbNiBr3",
"formula_anonymous": "ABC3",
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"spacegroup": 194
}
]
}