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{
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"results": [
{
"id": "jvasp-48653",
"created_at": "2022-09-04T14:35:57.175746Z",
"updated_at": "2022-09-04T14:35:57.175759Z",
"structure_string": "Li4 Mn4 F16\n1.0\n4.534415 -0.000000 0.000000\n-0.000000 5.017987 0.000000\n0.000000 0.000000 11.206504\nLi Mn F\n4 4 16\ndirect\n0.000000 0.750000 0.058345 Li\n0.000000 0.250000 0.941654 Li\n0.500001 0.750000 0.558345 Li\n0.500001 0.250000 0.441655 Li\n0.000000 0.750000 0.322923 Mn\n0.000000 0.250000 0.677077 Mn\n0.500001 0.750000 0.822923 Mn\n0.500001 0.250000 0.177077 Mn\n0.254488 0.904597 0.935801 F\n0.254488 0.404597 0.064199 F\n0.245512 0.404597 0.564199 F\n0.245512 0.904597 0.435801 F\n0.275434 0.403832 0.302610 F\n0.275434 0.903833 0.697390 F\n0.724568 0.596168 0.697390 F\n0.745513 0.595404 0.935801 F\n0.754489 0.595404 0.435801 F\n0.754489 0.095403 0.564199 F\n0.224567 0.903833 0.197390 F\n0.745513 0.095403 0.064199 F\n0.775434 0.096168 0.802609 F\n0.775434 0.596168 0.197390 F\n0.724568 0.096168 0.302610 F\n0.224567 0.403832 0.802609 F\n",
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{
"id": "jvasp-111959",
"created_at": "2022-09-04T14:38:44.884480Z",
"updated_at": "2022-09-04T14:38:44.884506Z",
"structure_string": "Fe3 Co3 Sb2 O16\n1.0\n5.668147 -0.000688 0.094492\n2.850173 4.899428 0.094492\n-0.154641 -0.088931 9.177853\nFe Co Sb O\n3 3 2 16\ndirect\n0.167813 0.167813 0.214082 Fe\n0.336665 0.831338 0.714045 Fe\n0.831338 0.336665 0.714045 Fe\n0.169136 0.662818 0.213751 Co\n0.662819 0.169136 0.213751 Co\n0.831275 0.831275 0.714134 Co\n0.336210 0.336210 0.490168 Sb\n0.670476 0.670476 0.993926 Sb\n0.319238 0.843191 0.102571 O\n0.666235 0.666235 0.610269 O\n0.969188 0.514238 0.832570 O\n0.514238 0.969188 0.832570 O\n0.162125 0.162125 0.602908 O\n0.846306 0.846305 0.098244 O\n0.485702 0.029710 0.332999 O\n0.001882 0.001882 0.311306 O\n0.685356 0.160519 0.601824 O\n0.000671 0.000671 0.812118 O\n0.516087 0.516087 0.834962 O\n0.331390 0.331390 0.110809 O\n0.485371 0.485371 0.331549 O\n0.160519 0.685356 0.601824 O\n0.029709 0.485702 0.332999 O\n0.843191 0.319238 0.102571 O\n",
"nsites": 24,
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"elements": [
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],
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"density_atomic": 0.09412189883640565,
"volume": 254.98848086049213,
"volume_molar": 6.398235516335207,
"formula_full": "Fe3 Co3 Sb2 O16",
"formula_reduced": "Fe3Co3(SbO8)2",
"formula_anonymous": "A2B3C3D16",
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},
{
"id": "jvasp-120590",
"created_at": "2022-09-04T14:38:47.142012Z",
"updated_at": "2022-09-04T14:38:47.142022Z",
"structure_string": "Li4 V4 Si4 O16\n1.0\n8.975454 -0.017782 -2.244015\n0.547678 5.231879 -1.621397\n0.023403 -0.092352 6.353952\nLi V Si O\n4 4 4 16\ndirect\n0.140800 0.179716 0.373687 Li\n0.217165 0.683761 0.430604 Li\n0.782834 0.316238 0.569396 Li\n0.859202 0.820280 0.626313 Li\n0.208896 0.703690 0.927379 V\n0.424938 0.203020 0.158963 V\n0.575060 0.796982 0.841034 V\n0.791103 0.296312 0.072624 V\n0.906874 0.839357 0.175082 Si\n0.537616 0.676158 0.296795 Si\n0.462383 0.323843 0.703205 Si\n0.093125 0.160642 0.824918 Si\n0.920783 0.252639 0.855361 O\n0.790463 0.885138 0.941371 O\n0.554607 0.871832 0.157887 O\n0.616782 0.373894 0.225075 O\n0.615215 0.792583 0.556135 O\n0.638396 0.398736 0.779167 O\n0.361603 0.601266 0.220833 O\n0.094423 0.855226 0.670352 O\n0.383217 0.626109 0.774923 O\n0.445391 0.128169 0.842113 O\n0.209537 0.114862 0.058630 O\n0.079218 0.747363 0.144640 O\n0.905576 0.144775 0.329648 O\n0.151502 0.358831 0.726368 O\n0.384783 0.207419 0.443864 O\n0.848498 0.641171 0.273634 O\n",
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"elements": [
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"density_atomic": 0.09412434643661677,
"volume": 297.4788251927483,
"volume_molar": 6.398069137250587,
"formula_full": "Li4 V4 Si4 O16",
"formula_reduced": "LiVSiO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 2
},
{
"id": "jvasp-48918",
"created_at": "2022-09-04T14:35:56.299813Z",
"updated_at": "2022-09-04T14:35:56.299825Z",
"structure_string": "Li4 V2 O1 F7\n1.0\n5.864386 0.007187 -0.013957\n2.889678 5.165613 -0.002213\n2.906095 1.583584 4.907537\nLi V O F\n4 2 1 7\ndirect\n0.997666 0.501894 0.501843 Li\n0.487595 0.508146 0.508214 Li\n0.890981 0.875124 0.875082 Li\n0.124045 0.115477 0.115518 Li\n0.487268 0.507995 0.991005 V\n0.487245 0.990996 0.508002 V\n0.285937 0.748092 0.748136 O\n0.258686 0.260199 0.724046 F\n0.258675 0.724002 0.260243 F\n0.725970 0.254933 0.254925 F\n0.251144 0.253464 0.253468 F\n0.747207 0.745136 0.745090 F\n0.748782 0.744754 0.269732 F\n0.748815 0.269781 0.744702 F\n",
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"density_atomic": 0.09413094643752429,
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{
"id": "jvasp-9586",
"created_at": "2022-09-04T14:38:08.350708Z",
"updated_at": "2022-09-04T14:38:08.350724Z",
"structure_string": "Sc2 P2 O8\n1.0\n5.288270 0.009442 -1.544817\n-2.969869 4.375588 -1.544817\n-0.004992 -0.009442 5.509286\nSc P O\n2 2 8\ndirect\n0.125000 0.875000 0.250000 Sc\n0.875000 0.125000 0.750000 Sc\n0.375000 0.625000 0.750000 P\n0.625000 0.375000 0.250000 P\n0.793457 0.724164 0.430705 O\n0.362752 0.793458 0.569294 O\n0.724164 0.793458 0.930706 O\n0.793457 0.362752 0.069294 O\n0.637248 0.206542 0.430705 O\n0.206543 0.275836 0.569295 O\n0.206543 0.637249 0.930706 O\n0.275836 0.206542 0.069294 O\n",
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"elements": [
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"P",
"O"
],
"chemical_system": "O-P-Sc",
"density": 3.645313354468305,
"density_atomic": 0.09413142776940935,
"volume": 127.48133417667906,
"volume_molar": 6.397587822371334,
"formula_full": "Sc2 P2 O8",
"formula_reduced": "ScPO4",
"formula_anonymous": "ABC4",
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"spacegroup": 141
},
{
"id": "jvasp-8240",
"created_at": "2022-09-04T14:36:40.047376Z",
"updated_at": "2022-09-04T14:36:40.047403Z",
"structure_string": "Y1 Fe1 O3\n1.0\n3.758976 0.000000 0.000000\n0.000000 3.758976 -0.000000\n0.000000 -0.000000 3.759196\nY Fe O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Y\n0.500001 0.500001 0.500001 Fe\n0.000000 0.500001 0.500001 O\n0.500001 0.000000 0.500001 O\n0.500001 0.500001 0.000000 O\n",
"nsites": 5,
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"elements": [
"Y",
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],
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"density": 6.025696701622615,
"density_atomic": 0.09413170577696577,
"volume": 53.11706569778863,
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"formula_full": "Y1 Fe1 O3",
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"formula_anonymous": "ABC3",
"energy_above_hull": 2.40069629,
"spacegroup": 221
},
{
"id": "jvasp-43450",
"created_at": "2022-09-04T14:37:09.432000Z",
"updated_at": "2022-09-04T14:37:09.432026Z",
"structure_string": "Li2 Fe2 F6\n1.0\n5.051151 0.000001 0.000000\n-2.525576 1.458141 4.807637\n2.525577 -4.374425 0.000000\nLi Fe F\n2 2 6\ndirect\n0.146284 0.438855 0.146285 Li\n0.853715 0.561145 0.853717 Li\n0.345252 0.035758 0.345252 Fe\n0.654747 0.964243 0.654750 Fe\n0.240437 0.745890 0.566035 F\n0.060582 0.254110 0.759564 F\n0.433965 0.254110 0.060582 F\n0.566034 0.745890 0.939420 F\n0.939417 0.745890 0.240438 F\n0.759562 0.254110 0.433966 F\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "F-Fe-Li",
"density": 3.7447664961653073,
"density_atomic": 0.09413626326007982,
"volume": 106.22898821012242,
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"formula_full": "Li2 Fe2 F6",
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"spacegroup": 148
},
{
"id": "jvasp-46765",
"created_at": "2022-09-04T14:38:01.939550Z",
"updated_at": "2022-09-04T14:38:01.939558Z",
"structure_string": "Li4 Si2 Ni2 O8\n1.0\n5.145032 -0.005501 0.014010\n-0.311809 5.387909 -0.109227\n-0.007294 -0.149035 6.134405\nLi Si Ni O\n4 2 2 8\ndirect\n0.799584 0.828016 0.241386 Li\n0.312167 0.685130 0.487443 Li\n0.691003 0.319843 0.009995 Li\n0.200107 0.170488 0.756348 Li\n0.820586 0.824815 0.742331 Si\n0.179250 0.174911 0.255981 Si\n0.307023 0.662502 0.990666 Ni\n0.687456 0.332182 0.521320 Ni\n0.210371 0.870617 0.241753 O\n0.141311 0.806416 0.745560 O\n0.695012 0.684538 0.956187 O\n0.693079 0.700138 0.513697 O\n0.312786 0.304180 0.041418 O\n0.303450 0.309833 0.482379 O\n0.860018 0.202495 0.259314 O\n0.784000 0.126703 0.754223 O\n",
"nsites": 16,
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"elements": [
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],
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"density_atomic": 0.09414060490911386,
"volume": 169.9585424955244,
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"formula_full": "Li4 Si2 Ni2 O8",
"formula_reduced": "Li2SiNiO4",
"formula_anonymous": "ABC2D4",
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"spacegroup": 1
},
{
"id": "jvasp-70453",
"created_at": "2022-09-04T14:35:56.621633Z",
"updated_at": "2022-09-04T14:35:56.621645Z",
"structure_string": "Be2 Ni1 Pd1\n1.0\n-1.646113 1.646113 3.919860\n1.646113 -1.646113 3.919860\n1.646113 1.646113 -3.919860\nBe Ni Pd\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Be\n0.250000 0.749999 0.499999 Be\n0.500000 0.500000 0.000000 Ni\n0.749999 0.250000 0.499999 Pd\n",
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"formula_full": "Be2 Ni1 Pd1",
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"formula_anonymous": "ABC2",
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"spacegroup": 119
},
{
"id": "jvasp-58331",
"created_at": "2022-09-04T14:37:36.066571Z",
"updated_at": "2022-09-04T14:37:36.066600Z",
"structure_string": "Na4 Li2 Al2 F12\n1.0\n0.000000 5.269209 -0.002274\n5.383327 0.000000 0.000000\n0.000000 -5.251449 -7.486539\nNa Li Al F\n4 2 2 12\ndirect\n0.760500 0.954614 0.750188 Na\n0.239500 0.045386 0.249811 Na\n0.760500 0.545386 0.250188 Na\n0.239500 0.454614 0.749812 Na\n-0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 -0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.266505 0.778114 0.456602 F\n0.819578 0.694181 0.540010 F\n0.180422 0.305820 0.459989 F\n0.819578 0.805820 0.040010 F\n0.733495 0.221887 0.543397 F\n0.343667 0.477977 0.263063 F\n0.656333 0.522023 0.736937 F\n0.656333 0.977978 0.236937 F\n0.733495 0.278114 0.043397 F\n0.343667 0.022023 0.763063 F\n0.180422 0.194180 0.959989 F\n0.266505 0.721887 0.956602 F\n",
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"formula_full": "Na4 Li2 Al2 F12",
"formula_reduced": "Na2LiAlF6",
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"spacegroup": 14
},
{
"id": "jvasp-13337",
"created_at": "2022-09-04T14:36:55.778310Z",
"updated_at": "2022-09-04T14:36:55.778330Z",
"structure_string": "Ti2 Co4 O8\n1.0\n5.968908 -0.009129 -0.085785\n2.976547 5.173789 -0.085785\n2.911775 1.681114 4.754909\nTi Co O\n2 4 8\ndirect\n0.125000 0.624999 0.625001 Ti\n0.625000 0.124999 0.625001 Ti\n0.009817 0.009816 0.990183 Co\n0.240183 0.240182 0.259818 Co\n0.625000 0.624999 0.125001 Co\n0.625000 0.624999 0.625001 Co\n0.374864 0.374863 0.395662 O\n0.367124 0.847000 0.392939 O\n0.374864 0.374863 0.854611 O\n0.847001 0.367123 0.392939 O\n0.402999 0.882875 0.857064 O\n0.882876 0.402998 0.857064 O\n0.875136 0.875135 0.395391 O\n0.875136 0.875135 0.854341 O\n",
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],
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"density": 5.1309740486245445,
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"volume": 148.6958538821517,
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"formula_full": "Ti2 Co4 O8",
"formula_reduced": "Ti(CoO2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 3.004512019047619,
"spacegroup": 74
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{
"id": "jvasp-109420",
"created_at": "2022-09-04T14:38:19.902384Z",
"updated_at": "2022-09-04T14:38:19.902416Z",
"structure_string": "Mn4 Ni2 N4\n1.0\n4.461641 -0.013072 0.000000\n-4.060123 4.456628 0.000000\n-0.000000 -0.000000 5.355577\nMn Ni N\n4 2 4\ndirect\n0.356544 0.023043 0.831599 Mn\n0.643457 0.666499 0.831599 Mn\n0.643457 0.976958 0.331598 Mn\n0.356545 0.333502 0.331598 Mn\n0.000001 0.524581 0.609447 Ni\n0.000000 0.475420 0.109447 Ni\n0.450983 0.123785 0.160479 N\n0.549018 0.672801 0.160479 N\n0.549018 0.876216 0.660479 N\n0.450984 0.327200 0.660479 N\n",
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"volume": 106.20537786415646,
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"formula_full": "Mn4 Ni2 N4",
"formula_reduced": "Mn2NiN2",
"formula_anonymous": "AB2C2",
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}
]
}