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{
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"results": [
{
"id": "jvasp-56183",
"created_at": "2022-09-04T14:37:06.574331Z",
"updated_at": "2022-09-04T14:37:06.574355Z",
"structure_string": "Nd4 Mn8\n1.0\n2.753914 -4.769918 0.000000\n2.753914 4.769918 -0.000000\n-0.000000 0.000000 8.139763\nNd Mn\n4 8\ndirect\n0.333332 0.666666 0.943291 Nd\n0.666666 0.333332 0.056709 Nd\n0.333332 0.666666 0.556709 Nd\n0.666666 0.333332 0.443291 Nd\n0.158870 0.317740 0.250000 Mn\n0.158869 0.841129 0.250000 Mn\n0.682258 0.841129 0.250000 Mn\n0.317740 0.158870 0.750000 Mn\n0.000000 0.000000 0.000000 Mn\n0.841129 0.158869 0.750000 Mn\n0.841129 0.682258 0.750000 Mn\n0.000000 0.000000 0.500000 Mn\n",
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{
"id": "jvasp-30126",
"created_at": "2022-09-04T14:37:59.248087Z",
"updated_at": "2022-09-04T14:37:59.248115Z",
"structure_string": "Mo4 O12\n1.0\n0.000000 5.378324 1.334016\n0.000000 3.639822 8.339813\n5.345825 0.000000 0.000000\nMo O\n4 12\ndirect\n0.732041 0.997886 0.993137 Mo\n0.232042 0.997886 0.506864 Mo\n0.889582 0.497894 0.493122 Mo\n0.389583 0.497894 0.006879 Mo\n0.082129 0.460961 0.213575 O\n0.582129 0.460961 0.286425 O\n0.448930 0.047584 0.201179 O\n0.948929 0.047584 0.298822 O\n0.539461 0.753948 0.420519 O\n0.039461 0.753947 0.079482 O\n0.573432 0.547598 0.798986 O\n0.073433 0.547597 0.701015 O\n0.070007 0.253961 0.579523 O\n0.570007 0.253962 0.920478 O\n0.613212 0.960969 0.713664 O\n0.113212 0.960969 0.786337 O\n",
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"volume_molar": 8.048053134311509,
"formula_full": "Mo4 O12",
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{
"id": "jvasp-93192",
"created_at": "2022-09-04T14:35:44.815165Z",
"updated_at": "2022-09-04T14:35:44.815195Z",
"structure_string": "K1 Li1 Mg6\n1.0\n7.157030 0.450020 0.000000\n-3.188786 5.523139 0.000000\n0.000000 0.000000 5.219719\nK Li Mg\n1 1 6\ndirect\n0.116651 0.308326 0.250000 K\n0.213630 0.856814 0.250000 Li\n0.639859 0.327901 0.250000 Mg\n0.639859 0.811957 0.250000 Mg\n0.362999 0.177300 0.750000 Mg\n0.362999 0.685699 0.750000 Mg\n0.779437 0.139719 0.750000 Mg\n0.884567 0.692283 0.750000 Mg\n",
"nsites": 8,
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"elements": [
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],
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"density": 1.4900541232251834,
"density_atomic": 0.03741428429949523,
"volume": 213.8220775776788,
"volume_molar": 16.09583310960527,
"formula_full": "K1 Li1 Mg6",
"formula_reduced": "KLiMg6",
"formula_anonymous": "ABC6",
"energy_above_hull": 0.0,
"spacegroup": 38
},
{
"id": "jvasp-102652",
"created_at": "2022-09-04T14:36:44.083999Z",
"updated_at": "2022-09-04T14:36:44.084015Z",
"structure_string": "Zn1 In2 Cu2 S5\n1.0\n10.028769 -0.001727 2.756318\n9.256055 3.860267 2.756318\n0.002125 0.000425 5.521283\nZn In Cu S\n1 2 2 5\ndirect\n0.594793 0.594794 0.407953 Zn\n0.198465 0.198467 0.811103 In\n0.404254 0.404256 0.595487 In\n0.001053 0.001055 0.991214 Cu\n0.801281 0.801282 0.194544 Cu\n0.504682 0.504684 0.768076 S\n0.093227 0.093228 0.168078 S\n0.700698 0.700700 0.522273 S\n0.300900 0.300903 0.973894 S\n0.900639 0.900640 0.317382 S\n",
"nsites": 10,
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"elements": [
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"density_atomic": 0.04676958486974612,
"volume": 213.81417063782212,
"volume_molar": 12.876190320636237,
"formula_full": "Zn1 In2 Cu2 S5",
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"formula_anonymous": "AB2C2D5",
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"spacegroup": 8
},
{
"id": "jvasp-66154",
"created_at": "2022-09-04T14:36:09.506550Z",
"updated_at": "2022-09-04T14:36:09.506572Z",
"structure_string": "Ba4 Zn1 Os1\n1.0\n-0.000000 4.745922 4.745922\n4.745922 -0.000000 4.745922\n4.745922 4.745922 0.000000\nBa Zn Os\n4 1 1\ndirect\n0.127664 0.624112 0.624112 Ba\n0.624112 0.624112 0.624112 Ba\n0.624112 0.127664 0.624112 Ba\n0.624112 0.624112 0.127664 Ba\n0.000000 0.000000 0.000000 Zn\n0.250000 0.250000 0.250000 Os\n",
"nsites": 6,
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"formula_full": "Ba4 Zn1 Os1",
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},
{
"id": "jvasp-20909",
"created_at": "2022-09-04T14:38:34.239698Z",
"updated_at": "2022-09-04T14:38:34.239740Z",
"structure_string": "Ni4 Sb4 S4\n1.0\n5.979473 -0.000000 -0.000000\n-0.000000 5.979473 -0.000000\n-0.000000 -0.000000 5.979473\nNi Sb S\n4 4 4\ndirect\n0.518070 0.481930 0.981929 Ni\n0.481930 0.981929 0.518070 Ni\n0.018070 0.018070 0.018070 Ni\n0.981929 0.518070 0.481930 Ni\n0.628556 0.871443 0.128556 Sb\n0.128556 0.628556 0.871443 Sb\n0.371443 0.371443 0.371443 Sb\n0.871443 0.128556 0.628556 Sb\n0.380524 0.119476 0.880524 S\n0.880524 0.380524 0.119476 S\n0.119476 0.880524 0.380524 S\n0.619476 0.619476 0.619476 S\n",
"nsites": 12,
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"S"
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"density": 6.602629056257348,
"density_atomic": 0.05612967382107422,
"volume": 213.79065978991184,
"volume_molar": 10.728978720234343,
"formula_full": "Ni4 Sb4 S4",
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},
{
"id": "jvasp-59789",
"created_at": "2022-09-04T14:37:29.311256Z",
"updated_at": "2022-09-04T14:37:29.311276Z",
"structure_string": "Tb2 Cd2 F12\n1.0\n5.214284 0.000000 0.000000\n-0.000000 5.214284 0.000000\n0.000000 0.000000 7.861876\nTb Cd F\n2 2 12\ndirect\n0.500000 0.500000 0.750000 Tb\n0.500000 0.500000 0.250000 Tb\n0.000000 0.000000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.629717 0.282451 0.500000 F\n0.717548 0.629717 0.000000 F\n0.282451 0.370282 0.000000 F\n0.370282 0.717548 0.500000 F\n0.149618 0.281942 0.324937 F\n0.718057 0.149618 0.824937 F\n0.281942 0.850382 0.824937 F\n0.850382 0.718057 0.324937 F\n0.850382 0.718057 0.675064 F\n0.281942 0.850382 0.175064 F\n0.718057 0.149618 0.175064 F\n0.149618 0.281942 0.675064 F\n",
"nsites": 16,
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"elements": [
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],
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"density": 5.98677203324957,
"density_atomic": 0.07485217592241868,
"volume": 213.75464110199505,
"volume_molar": 8.045378355121848,
"formula_full": "Tb2 Cd2 F12",
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},
{
"id": "jvasp-49692",
"created_at": "2022-09-04T14:37:19.292472Z",
"updated_at": "2022-09-04T14:37:19.292486Z",
"structure_string": "Al4 Mo4 O12\n1.0\n5.157275 -0.000000 0.000000\n-0.000000 5.165350 0.000000\n0.000000 0.000000 8.023922\nAl Mo O\n4 4 12\ndirect\n-0.000311 0.970317 0.250000 Al\n0.500312 0.470316 0.750000 Al\n0.499689 0.529684 0.250000 Al\n0.000311 0.029684 0.750000 Al\n0.500000 0.000000 0.500000 Mo\n0.000000 0.500000 0.500000 Mo\n0.000000 0.500000 0.000000 Mo\n0.500000 0.000000 0.000000 Mo\n0.846752 0.639991 0.250000 O\n0.653249 0.139991 0.750000 O\n0.651666 0.649966 0.913518 O\n0.848335 0.149966 0.086482 O\n0.151666 0.850034 0.586482 O\n0.848335 0.149966 0.413518 O\n0.348335 0.350034 0.086482 O\n0.151666 0.850034 0.913518 O\n0.153248 0.360009 0.750000 O\n0.651666 0.649966 0.586482 O\n0.348335 0.350034 0.413518 O\n0.346752 0.860009 0.250000 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Al-Mo-O",
"density": 5.3112233672056,
"density_atomic": 0.09356711810512505,
"volume": 213.75030464793718,
"volume_molar": 6.436172110413799,
"formula_full": "Al4 Mo4 O12",
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"formula_anonymous": "ABC3",
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"spacegroup": 62
},
{
"id": "jvasp-43150",
"created_at": "2022-09-04T14:36:40.968230Z",
"updated_at": "2022-09-04T14:36:40.968250Z",
"structure_string": "Li4 Cr4 Fe2 O12\n1.0\n4.963798 0.034409 0.000000\n-2.464739 4.308774 -0.000000\n-0.000000 0.000000 9.954226\nLi Cr Fe O\n4 4 2 12\ndirect\n0.148486 0.648486 0.750000 Li\n0.351514 0.851513 0.250000 Li\n0.648486 0.148486 0.750000 Li\n0.851514 0.351514 0.250000 Li\n0.161365 0.838633 0.500000 Cr\n0.338634 0.661365 0.000000 Cr\n0.661366 0.338634 0.000000 Cr\n0.838634 0.161366 0.500000 Cr\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.506294 0.168491 0.394146 O\n0.823215 0.823215 0.397888 O\n0.331509 0.993706 0.894147 O\n0.676784 0.676784 0.897888 O\n0.323216 0.323215 0.102112 O\n0.006293 0.668490 0.105854 O\n0.493706 0.831509 0.605854 O\n0.168490 0.506293 0.394146 O\n0.993707 0.331509 0.894147 O\n0.831509 0.493706 0.605854 O\n0.176784 0.176784 0.602112 O\n0.668491 0.006294 0.105854 O\n",
"nsites": 22,
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"elements": [
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],
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"density": 4.190744158665457,
"density_atomic": 0.1029268471808374,
"volume": 213.74403863111715,
"volume_molar": 5.850894032943024,
"formula_full": "Li4 Cr4 Fe2 O12",
"formula_reduced": "Li2Cr2FeO6",
"formula_anonymous": "AB2C2D6",
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"spacegroup": 64
},
{
"id": "jvasp-26404",
"created_at": "2022-09-04T14:37:41.146082Z",
"updated_at": "2022-09-04T14:37:41.146102Z",
"structure_string": "Sr2 Bi2 Br2 O4\n1.0\n0.000000 5.821195 0.000064\n5.724296 0.000000 0.000000\n0.000000 -2.910537 -6.413681\nSr Bi Br O\n2 2 2 4\ndirect\n0.603686 0.750001 0.207356 Sr\n0.396315 0.250000 0.792644 Sr\n0.080608 0.250000 0.161230 Bi\n0.919393 0.750001 0.838770 Bi\n0.254910 0.750001 0.509858 Br\n0.745090 0.250000 0.490142 Br\n0.764853 0.000000 0.999990 O\n0.235148 0.500001 0.000011 O\n0.235148 -0.000000 0.000011 O\n0.764853 0.500000 0.999990 O\n",
"nsites": 10,
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],
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"density": 6.34797396601904,
"density_atomic": 0.046790811892529885,
"volume": 213.71717214414252,
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"formula_full": "Sr2 Bi2 Br2 O4",
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"formula_anonymous": "ABCD2",
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"spacegroup": 63
},
{
"id": "jvasp-113161",
"created_at": "2022-09-04T14:38:46.001415Z",
"updated_at": "2022-09-04T14:38:46.001439Z",
"structure_string": "Li2 Fe2 P2 H4 O10\n1.0\n4.793963 -0.168261 0.006898\n-0.186947 5.247021 -1.983614\n0.040376 -0.914026 8.851985\nLi Fe P H O\n2 2 2 4 10\ndirect\n0.062821 0.078700 0.370604 Li\n0.581344 0.399713 0.604591 Li\n0.512567 0.511174 0.013062 Fe\n0.011816 -0.013883 0.975367 Fe\n0.589787 0.160288 0.211930 P\n0.082978 0.348118 0.773187 P\n0.007736 0.557365 0.213485 H\n0.493499 0.805475 0.807998 H\n0.657889 -0.021717 0.732486 H\n0.253516 0.630890 0.340164 H\n0.210839 0.643658 0.880936 O\n0.270083 0.153314 0.202042 O\n0.760490 0.332397 0.778318 O\n0.710341 0.263303 0.388734 O\n0.197163 0.241328 0.596882 O\n0.668447 0.817437 0.750979 O\n0.172506 0.688572 0.262572 O\n0.723441 0.326129 0.121556 O\n0.202034 0.202585 0.872867 O\n0.701899 0.875147 0.102237 O\n",
"nsites": 20,
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],
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"density_atomic": 0.09358652443683248,
"volume": 213.70598085944818,
"volume_molar": 6.434837489947313,
"formula_full": "Li2 Fe2 P2 H4 O10",
"formula_reduced": "LiFePH2O5",
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"spacegroup": 1
},
{
"id": "jvasp-56607",
"created_at": "2022-09-04T14:38:29.010185Z",
"updated_at": "2022-09-04T14:38:29.010210Z",
"structure_string": "Hf4 Al6 C8\n1.0\n1.667463 -2.888131 0.000000\n1.667463 2.888131 -0.000000\n0.000000 0.000000 22.185864\nHf Al C\n4 6 8\ndirect\n0.333332 0.666666 0.057509 Hf\n0.666666 0.333332 0.942491 Hf\n0.666666 0.333332 0.557509 Hf\n0.333332 0.666666 0.442491 Hf\n0.666666 0.333332 0.250000 Al\n0.000000 0.000000 0.658354 Al\n0.333332 0.666666 0.750000 Al\n0.000000 0.000000 0.341646 Al\n0.000000 0.000000 0.158353 Al\n0.000000 0.000000 0.841646 Al\n0.000000 0.000000 0.500000 C\n0.333332 0.666666 0.626725 C\n0.666666 0.333332 0.373275 C\n0.000000 0.000000 0.250000 C\n0.666666 0.333332 0.126725 C\n0.000000 0.000000 0.000000 C\n0.333332 0.666666 0.873275 C\n0.000000 0.000000 0.750000 C\n",
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"volume": 213.68765646947668,
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"formula_full": "Hf4 Al6 C8",
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"formula_anonymous": "A2B3C4",
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}
]
}