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{
"id": "jvasp-42181",
"created_at": "2022-09-04T14:36:48.765208Z",
"updated_at": "2022-09-04T14:36:48.765224Z",
"structure_string": "Na6 V2 O8\n1.0\n5.557682 0.000000 0.000000\n0.000000 6.114351 0.000000\n0.000000 0.000000 7.072385\nNa V O\n6 2 8\ndirect\n0.511989 0.844656 0.000000 Na\n0.009789 0.674214 0.244634 Na\n0.509789 0.325786 0.255367 Na\n0.011989 0.155344 0.500000 Na\n0.509789 0.325786 0.744634 Na\n0.009789 0.674214 0.755367 Na\n0.999641 0.176506 0.000000 V\n0.499642 0.823494 0.500000 V\n0.097415 0.906139 0.000000 O\n0.688703 0.180039 0.000000 O\n0.098970 0.310457 0.203314 O\n0.598970 0.689543 0.296686 O\n0.188703 0.819961 0.500000 O\n0.597415 0.093861 0.500000 O\n0.598970 0.689543 0.703314 O\n0.098970 0.310457 0.796686 O\n",
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{
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"updated_at": "2022-09-04T14:36:51.547540Z",
"structure_string": "Ba2 Ca4 I12\n1.0\n0.000000 7.688241 0.066255\n8.658168 0.000000 0.000000\n0.000000 -7.588680 -11.615176\nBa Ca I\n2 4 12\ndirect\n0.051493 0.363918 0.498325 Ba\n0.051493 0.636083 -0.001675 Ba\n0.263162 0.759141 0.744570 Ca\n0.770630 0.759263 0.252084 Ca\n0.263162 0.240859 0.244570 Ca\n0.770630 0.240737 0.752084 Ca\n0.645865 0.196484 0.498317 I\n0.538224 0.434740 0.185223 I\n0.856644 0.720354 0.498329 I\n0.164447 0.434638 0.811484 I\n0.998165 0.071761 0.315343 I\n0.538224 0.565260 0.685223 I\n0.645865 0.803516 0.998317 I\n0.363998 0.928382 0.181161 I\n0.856643 0.279646 -0.001671 I\n0.164447 0.565362 0.311484 I\n0.363998 0.071618 0.681162 I\n0.998165 0.928239 0.815343 I\n",
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],
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"density": 4.22858541527015,
"density_atomic": 0.023412394551028292,
"volume": 768.8235374971256,
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"formula_full": "Ba2 Ca4 I12",
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"formula_anonymous": "AB2C6",
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"spacegroup": 31
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{
"id": "jvasp-49166",
"created_at": "2022-09-04T14:36:53.204146Z",
"updated_at": "2022-09-04T14:36:53.204174Z",
"structure_string": "Sn2 B8 O14\n1.0\n4.257455 0.000000 0.000000\n0.000000 4.469997 0.000000\n0.000000 0.000000 10.917129\nSn B O\n2 8 14\ndirect\n0.594967 0.825715 0.500000 Sn\n0.094967 0.174285 0.000000 Sn\n0.556228 0.672509 0.122189 B\n0.028089 0.823617 0.751150 B\n0.528089 0.176383 0.748850 B\n0.056227 0.327492 0.377811 B\n0.056227 0.327492 0.622189 B\n0.556228 0.672509 0.877811 B\n0.028089 0.823617 0.248850 B\n0.528089 0.176383 0.251150 B\n0.387368 0.271494 0.362487 O\n0.887369 0.728507 0.137513 O\n0.478139 0.359199 0.856695 O\n0.978139 0.640801 0.643306 O\n0.978139 0.640801 0.356695 O\n0.478139 0.359199 0.143305 O\n0.447862 0.768111 0.000000 O\n0.882145 0.129165 0.719370 O\n0.882145 0.129165 0.280630 O\n0.382145 0.870835 0.219370 O\n0.387368 0.271494 0.637513 O\n0.947862 0.231890 0.500000 O\n0.382145 0.870835 0.780630 O\n0.887369 0.728507 0.862487 O\n",
"nsites": 24,
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"elements": [
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"B",
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],
"chemical_system": "B-O-Sn",
"density": 4.379094737059499,
"density_atomic": 0.11551689360778185,
"volume": 207.7618195091703,
"volume_molar": 5.213212173491407,
"formula_full": "Sn2 B8 O14",
"formula_reduced": "SnB4O7",
"formula_anonymous": "AB4C7",
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"spacegroup": 31
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{
"id": "jvasp-9732",
"created_at": "2022-09-04T14:36:53.227523Z",
"updated_at": "2022-09-04T14:36:53.227555Z",
"structure_string": "Cd2 S2 O8\n1.0\n4.731144 0.000000 0.000000\n0.000000 4.770335 0.000000\n0.000000 0.000000 6.599526\nCd S O\n2 2 8\ndirect\n0.859819 0.751451 0.500000 Cd\n0.140180 0.251450 0.000000 Cd\n0.337264 0.231104 0.500000 S\n0.662735 0.731105 0.000000 S\n0.802341 0.599790 0.820651 O\n0.197658 0.099789 0.679350 O\n0.197658 0.099789 0.320651 O\n0.802341 0.599790 0.179350 O\n0.355862 0.673695 0.000000 O\n0.644137 0.173694 0.500000 O\n0.698980 0.039774 0.000000 O\n0.301019 0.539775 0.500000 O\n",
"nsites": 12,
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"elements": [
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],
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"density": 4.648387980364564,
"density_atomic": 0.0805663069123037,
"volume": 148.9456381941645,
"volume_molar": 7.474763323277424,
"formula_full": "Cd2 S2 O8",
"formula_reduced": "CdSO4",
"formula_anonymous": "ABC4",
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"spacegroup": 31
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{
"id": "jvasp-54765",
"created_at": "2022-09-04T14:36:54.277984Z",
"updated_at": "2022-09-04T14:36:54.278017Z",
"structure_string": "Mn2 H2 O4\n1.0\n2.976083 0.000000 0.000000\n0.000000 4.439740 0.000000\n0.000000 0.000000 5.082307\nMn H O\n2 2 4\ndirect\n0.499999 0.226977 0.511257 Mn\n0.000000 0.773023 0.011257 Mn\n0.499999 0.311099 0.029971 H\n0.000000 0.688901 0.529971 H\n0.499999 0.498111 0.148554 O\n0.499999 0.004592 0.864099 O\n0.000000 0.995408 0.364099 O\n0.000000 0.501889 0.648554 O\n",
"nsites": 8,
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"density": 4.349363569785449,
"density_atomic": 0.11913147387973318,
"volume": 67.15269894231513,
"volume_molar": 5.0550375680565605,
"formula_full": "Mn2 H2 O4",
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"spacegroup": 31
},
{
"id": "jvasp-107585",
"created_at": "2022-09-04T14:36:56.486987Z",
"updated_at": "2022-09-04T14:36:56.487013Z",
"structure_string": "Mn2 O2 F2\n1.0\n3.749193 0.000019 -0.000250\n-0.000045 5.602019 -0.000599\n0.000216 0.000407 3.180344\nMn O F\n2 2 2\ndirect\n0.250004 0.169066 0.760659 Mn\n0.749999 0.830939 0.260647 Mn\n0.250000 0.916114 0.200982 O\n0.750000 0.083883 0.700987 O\n0.249999 0.382625 0.288362 F\n0.749996 0.617377 0.788359 F\n",
"nsites": 6,
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"elements": [
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],
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"density_atomic": 0.08982449200637369,
"volume": 66.79692660632311,
"volume_molar": 6.704341572644448,
"formula_full": "Mn2 O2 F2",
"formula_reduced": "MnOF",
"formula_anonymous": "ABC",
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"spacegroup": 31
},
{
"id": "jvasp-45729",
"created_at": "2022-09-04T14:37:02.772553Z",
"updated_at": "2022-09-04T14:37:02.772579Z",
"structure_string": "Ca2 Ho2 Ti4 O12\n1.0\n5.341652 0.000000 0.000000\n0.000000 5.565689 0.000000\n0.000000 0.000000 7.667888\nCa Ho Ti O\n2 2 4 12\ndirect\n0.488447 0.196139 0.000000 Ca\n0.988447 0.803861 0.500000 Ca\n0.016712 0.684027 0.000000 Ho\n0.516712 0.315973 0.500000 Ho\n0.000676 0.246257 0.750223 Ti\n0.000676 0.246257 0.249778 Ti\n0.500675 0.753743 0.250223 Ti\n0.500675 0.753743 0.749778 Ti\n0.795333 0.541480 0.701801 O\n0.691191 0.054954 0.696610 O\n0.691191 0.054954 0.303390 O\n0.607237 0.778851 0.000000 O\n0.413282 0.718599 0.500000 O\n0.191191 0.945046 0.803390 O\n0.295333 0.458521 0.798200 O\n0.191191 0.945046 0.196610 O\n0.795333 0.541480 0.298199 O\n0.107237 0.221150 0.500000 O\n0.295333 0.458521 0.201801 O\n0.913282 0.281402 0.000000 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 5.779807763345303,
"density_atomic": 0.08773233912897305,
"volume": 227.96610917438912,
"volume_molar": 6.864219989788494,
"formula_full": "Ca2 Ho2 Ti4 O12",
"formula_reduced": "CaHoTi2O6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 31
},
{
"id": "jvasp-29367",
"created_at": "2022-09-04T14:37:02.565754Z",
"updated_at": "2022-09-04T14:37:02.565776Z",
"structure_string": "Sn2 O2\n1.0\n3.930936 0.000000 -0.000134\n0.000000 3.377083 0.000000\n-0.000209 0.000000 5.904083\nSn O\n2 2\ndirect\n0.472781 0.000000 0.272915 Sn\n0.972836 0.500000 0.727081 Sn\n0.277210 0.000000 0.613333 O\n0.777175 0.500000 0.386672 O\n",
"nsites": 4,
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"volume": 78.37727525120195,
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"formula_full": "Sn2 O2",
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"spacegroup": 31
},
{
"id": "jvasp-45685",
"created_at": "2022-09-04T14:37:04.402214Z",
"updated_at": "2022-09-04T14:37:04.402241Z",
"structure_string": "Ca2 Pr2 Fe4 O12\n1.0\n0.000000 5.385300 0.000149\n5.387112 0.000000 0.000000\n0.000000 -5.385176 -7.595858\nCa Pr Fe O\n2 2 4 12\ndirect\n0.243639 0.784050 0.749993 Ca\n0.243639 0.215949 0.249993 Ca\n0.755324 0.278468 0.749992 Pr\n0.755325 0.721532 0.249992 Pr\n-0.000078 0.751010 0.999785 Fe\n0.500338 0.751011 0.500201 Fe\n-0.000078 0.248989 0.499785 Fe\n0.500338 0.248988 0.000201 Fe\n0.816547 0.468772 0.035163 O\n0.192362 0.972526 0.469547 O\n0.753254 0.972523 0.030437 O\n0.308160 0.240622 0.749987 O\n0.684075 0.256491 0.250000 O\n0.192361 0.027473 0.969547 O\n0.816547 0.531227 0.535163 O\n0.753254 0.027476 0.530437 O\n0.246208 0.468768 0.464826 O\n0.308161 0.759378 0.249987 O\n0.246207 0.531232 0.964826 O\n0.684074 0.743509 0.750000 O\n",
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"elements": [
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],
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"density": 5.857714212557724,
"density_atomic": 0.09076026828290275,
"volume": 220.3607413065301,
"volume_molar": 6.635217010629352,
"formula_full": "Ca2 Pr2 Fe4 O12",
"formula_reduced": "CaPr(FeO3)2",
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"spacegroup": 31
},
{
"id": "jvasp-45730",
"created_at": "2022-09-04T14:37:05.605490Z",
"updated_at": "2022-09-04T14:37:05.605514Z",
"structure_string": "Ho2 Zn2 Bi4 O12\n1.0\n5.581469 0.000000 0.000000\n0.000000 6.404817 0.000000\n0.000000 0.000000 8.539548\nHo Zn Bi O\n2 2 4 12\ndirect\n0.041271 0.162138 0.000000 Ho\n0.541271 0.837862 0.500000 Ho\n0.529822 0.903971 0.000000 Zn\n0.029822 0.096029 0.500000 Zn\n0.010074 0.716622 0.757093 Bi\n0.010074 0.716622 0.242907 Bi\n0.510074 0.283379 0.257093 Bi\n0.510074 0.283379 0.742907 Bi\n0.801807 0.028798 0.668936 O\n0.646870 0.603529 0.679956 O\n0.646870 0.603529 0.320044 O\n0.651926 0.244665 0.000000 O\n0.359441 0.177936 0.500000 O\n0.146870 0.396471 0.820044 O\n0.301807 0.971203 0.831064 O\n0.146870 0.396471 0.179956 O\n0.801807 0.028798 0.331064 O\n0.151926 0.755335 0.500000 O\n0.301807 0.971203 0.168936 O\n0.859441 0.822065 0.000000 O\n",
"nsites": 20,
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],
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"formula_full": "Ho2 Zn2 Bi4 O12",
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{
"id": "jvasp-8599",
"created_at": "2022-09-04T14:37:04.627772Z",
"updated_at": "2022-09-04T14:37:04.627797Z",
"structure_string": "Ga2 H2 O4\n1.0\n2.995712 0.000000 0.000000\n0.000000 4.371407 0.000000\n0.000000 0.000000 4.964285\nGa H O\n2 2 4\ndirect\n0.500000 0.224421 0.501740 Ga\n0.000000 0.775580 0.001740 Ga\n0.500000 0.304527 0.017917 H\n0.000000 0.695474 0.517917 H\n0.000000 0.504790 0.642132 O\n0.500000 0.495211 0.142131 O\n0.000000 0.990300 0.351513 O\n0.500000 0.009700 0.851513 O\n",
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],
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"density": 5.2480416515487995,
"density_atomic": 0.12305860231279303,
"volume": 65.00967709405171,
"volume_molar": 4.89371782778159,
"formula_full": "Ga2 H2 O4",
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"formula_anonymous": "ABC2",
"energy_above_hull": 1.32414233125,
"spacegroup": 31
},
{
"id": "jvasp-19109",
"created_at": "2022-09-04T14:37:04.944897Z",
"updated_at": "2022-09-04T14:37:04.944920Z",
"structure_string": "Ba2 Ga8 S14\n1.0\n5.967420 0.000000 0.000000\n0.000000 6.261993 0.000000\n0.000000 0.000000 14.812603\nBa Ga S\n2 8 14\ndirect\n0.450857 0.665977 0.500000 Ba\n0.950857 0.334022 0.000000 Ba\n0.340410 0.828134 0.880245 Ga\n0.840410 0.171866 0.619755 Ga\n0.840410 0.171866 0.380245 Ga\n0.340410 0.828134 0.119755 Ga\n0.356803 0.312210 0.751462 Ga\n0.856803 0.687790 0.748538 Ga\n0.856803 0.687790 0.251462 Ga\n0.356803 0.312210 0.248538 Ga\n0.958293 0.369252 0.500000 S\n0.458293 0.630748 0.000000 S\n0.949628 0.824159 0.612791 S\n0.449628 0.175841 0.887208 S\n0.956938 0.809032 0.114236 S\n0.456938 0.190968 0.385764 S\n0.461852 0.673259 0.744564 S\n0.956938 0.809032 0.885764 S\n0.961852 0.326741 0.244564 S\n0.461852 0.673259 0.255436 S\n0.449628 0.175841 0.112791 S\n0.961852 0.326741 0.755436 S\n0.456938 0.190968 0.614236 S\n0.949628 0.824159 0.387209 S\n",
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"elements": [
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],
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"formula_full": "Ba2 Ga8 S14",
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"formula_anonymous": "AB4C7",
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"spacegroup": 31
}
]
}