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{
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{
"id": "jvasp-116821",
"created_at": "2022-09-04T14:38:45.891398Z",
"updated_at": "2022-09-04T14:38:45.891414Z",
"structure_string": "Li6 Mn6 O6 F10\n1.0\n5.125403 0.001523 2.710348\n-1.927182 9.762333 -2.550601\n0.073931 -0.000626 6.059675\nLi Mn O F\n6 6 6 10\ndirect\n0.183644 0.568078 0.199397 Li\n0.676767 0.065978 0.713250 Li\n0.883531 0.613783 0.843712 Li\n0.379674 0.110865 0.351545 Li\n-0.001223 0.014926 0.018763 Li\n0.503686 0.517810 0.511802 Li\n0.937107 0.311824 0.438007 Mn\n0.921320 0.307421 0.944226 Mn\n0.422157 0.807593 0.443976 Mn\n0.437763 0.812324 0.937055 Mn\n0.441972 0.307481 0.944237 Mn\n0.942288 0.808081 0.442234 Mn\n0.078836 0.695984 0.532235 O\n0.577441 0.196684 0.041542 O\n0.310377 0.903881 0.279971 O\n0.567880 0.720978 0.590635 O\n0.071190 0.216804 0.075013 O\n0.804722 0.408499 0.798664 O\n0.315840 0.450591 0.307970 F\n0.301553 0.429493 0.826731 F\n0.799895 0.931269 0.335396 F\n0.557019 0.685543 0.041491 F\n0.052126 0.174305 0.562569 F\n0.088212 0.685737 0.038099 F\n0.560454 0.174183 0.561941 F\n0.826866 0.450109 0.306888 F\n0.320163 0.939891 0.829920 F\n0.788737 0.939869 0.832727 F\n",
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"F"
],
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"density": 3.6228028788598485,
"density_atomic": 0.09294369550413176,
"volume": 301.2576576402138,
"volume_molar": 6.479342926204489,
"formula_full": "Li6 Mn6 O6 F10",
"formula_reduced": "Li3Mn3O3F5",
"formula_anonymous": "A3B3C3D5",
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{
"id": "jvasp-112196",
"created_at": "2022-09-04T14:38:45.813416Z",
"updated_at": "2022-09-04T14:38:45.813427Z",
"structure_string": "Cd1 H14 C9 O4\n1.0\n4.019901 0.110565 0.402712\n0.895008 4.249393 0.273169\n-0.085899 0.083105 13.094470\nCd H C O\n1 14 9 4\ndirect\n0.960363 0.093518 0.813894 Cd\n0.548927 0.171730 0.451171 H\n0.224701 0.769371 0.169128 H\n0.661677 0.718288 0.126766 H\n0.403143 0.715105 0.362869 H\n0.832440 0.666244 0.313927 H\n0.970108 0.116009 0.395295 H\n0.030929 0.591384 0.489706 H\n0.207748 0.271967 0.084499 H\n0.645560 0.206396 0.046651 H\n0.358022 0.243746 0.268261 H\n0.790333 0.186311 0.222931 H\n0.403944 0.819866 0.547618 H\n0.402274 0.461027 0.619053 H\n0.011441 0.244826 0.565270 H\n0.325087 0.570972 0.961015 C\n0.415006 0.394601 0.062229 C\n0.461366 0.589461 0.150586 C\n0.560537 0.371320 0.245060 C\n0.859995 0.437161 0.518287 C\n0.750461 0.297731 0.425972 C\n0.565220 0.619682 0.588556 C\n0.675341 0.743007 0.681683 C\n0.632968 0.535628 0.337405 C\n0.110337 0.841502 0.963044 O\n0.936344 0.588205 0.725935 O\n0.510644 0.013307 0.714537 O\n0.450052 0.438584 0.877841 O\n",
"nsites": 28,
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"elements": [
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"H",
"C",
"O"
],
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"density": 2.228912416338788,
"density_atomic": 0.12586030399409573,
"volume": 222.46887311914895,
"volume_molar": 4.784781673721769,
"formula_full": "Cd1 H14 C9 O4",
"formula_reduced": "CdH14C9O4",
"formula_anonymous": "AB4C9D14",
"energy_above_hull": 4.4795340625,
"spacegroup": 1
},
{
"id": "jvasp-116961",
"created_at": "2022-09-04T14:38:48.482303Z",
"updated_at": "2022-09-04T14:38:48.482314Z",
"structure_string": "Na12 Sb4 Se12\n1.0\n8.977083 -0.000000 0.000000\n0.000000 8.977083 0.000000\n-0.000000 -0.000000 8.977083\nNa Sb Se\n12 4 12\ndirect\n0.918169 0.418169 0.081831 Na\n0.418169 0.081831 0.918169 Na\n0.081831 0.918169 0.418169 Na\n0.581831 0.581831 0.581831 Na\n0.176216 0.676216 0.823783 Na\n0.676216 0.823783 0.176216 Na\n0.823783 0.176216 0.676216 Na\n0.323784 0.323784 0.323784 Na\n0.685949 0.185950 0.314050 Na\n0.185950 0.314050 0.685949 Na\n0.314050 0.685949 0.185950 Na\n0.814050 0.814050 0.814050 Na\n0.039119 0.039119 0.039119 Sb\n0.539119 0.460881 0.960881 Sb\n0.960881 0.539119 0.460881 Sb\n0.460881 0.960881 0.539119 Sb\n0.997916 0.759471 0.115852 Se\n0.884148 0.497916 0.740528 Se\n0.259471 0.384148 0.002084 Se\n0.497916 0.740528 0.884148 Se\n0.384148 0.002084 0.259471 Se\n0.759471 0.115852 0.997916 Se\n0.002084 0.259471 0.384148 Se\n0.115852 0.997916 0.759471 Se\n0.740528 0.884148 0.497916 Se\n0.502084 0.240529 0.615852 Se\n0.615852 0.502084 0.240529 Se\n0.240529 0.615852 0.502084 Se\n",
"nsites": 28,
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"elements": [
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],
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"density": 3.926002004748811,
"density_atomic": 0.03870368439117234,
"volume": 723.4453370642493,
"volume_molar": 15.559605899880552,
"formula_full": "Na12 Sb4 Se12",
"formula_reduced": "Na3SbSe3",
"formula_anonymous": "AB3C3",
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"spacegroup": 198
},
{
"id": "jvasp-119086",
"created_at": "2022-09-04T14:38:48.524802Z",
"updated_at": "2022-09-04T14:38:48.524832Z",
"structure_string": "Pr2 Cu18 Sn8\n1.0\n7.783845 -0.015493 -3.991350\n-2.912731 7.218343 -3.991350\n0.010477 0.015493 8.747514\nPr Cu Sn\n2 18 8\ndirect\n0.750000 0.750000 -0.000000 Pr\n0.250000 0.250000 -0.000000 Pr\n0.077025 0.779910 0.500000 Cu\n0.720089 0.422975 0.500000 Cu\n0.422975 0.922974 0.702885 Cu\n0.922975 0.220089 0.500000 Cu\n0.279911 0.577025 0.500000 Cu\n0.577025 0.077025 0.297114 Cu\n0.779911 0.279911 0.702885 Cu\n0.500000 0.000000 0.500000 Cu\n0.220089 0.720089 0.297114 Cu\n0.447592 0.355364 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.644636 0.144636 0.092229 Cu\n0.947592 0.447593 0.092228 Cu\n0.855363 0.947592 0.499999 Cu\n0.355364 0.855363 0.907771 Cu\n0.052408 0.552407 0.907771 Cu\n0.144636 0.052407 0.500000 Cu\n0.552407 0.644636 0.500000 Cu\n0.029397 0.220868 0.250265 Sn\n0.720868 0.529397 0.250265 Sn\n0.279132 0.470603 0.749734 Sn\n0.529397 0.279131 0.808529 Sn\n0.220868 0.970603 0.191470 Sn\n0.470603 0.720868 0.191470 Sn\n0.779131 0.029397 0.808529 Sn\n0.970603 0.779131 0.749734 Sn\n",
"nsites": 28,
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"elements": [
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"Sn"
],
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"density": 8.015909625595027,
"density_atomic": 0.05690350491828708,
"volume": 492.0610784908196,
"volume_molar": 10.583075275675442,
"formula_full": "Pr2 Cu18 Sn8",
"formula_reduced": "PrCu9Sn4",
"formula_anonymous": "AB4C9",
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"spacegroup": 140
},
{
"id": "jvasp-55209",
"created_at": "2022-09-04T14:38:35.049453Z",
"updated_at": "2022-09-04T14:38:35.049484Z",
"structure_string": "Ni12 Mo12 N4\n1.0\n6.756159 0.000000 3.900671\n2.252052 6.369768 3.900671\n-0.000000 -0.000000 7.801340\nNi Mo N\n12 12 4\ndirect\n0.630332 0.289889 0.289889 Ni\n0.500000 0.500000 0.500000 Ni\n-0.000000 0.500000 0.500000 Ni\n0.289889 0.630332 0.289889 Ni\n0.710110 0.710111 0.710111 Ni\n0.289889 0.289889 0.289889 Ni\n0.500000 -0.000000 0.500000 Ni\n0.710110 0.710111 0.369668 Ni\n0.289889 0.289889 0.630332 Ni\n0.500000 0.500000 -0.000000 Ni\n0.710111 0.369668 0.710111 Ni\n0.369668 0.710111 0.710111 Ni\n0.671161 0.671161 0.078839 Mo\n0.078839 0.671161 0.078839 Mo\n0.921161 0.328839 0.921161 Mo\n0.921161 0.328839 0.328839 Mo\n0.078839 0.078839 0.671161 Mo\n0.671161 0.078839 0.671161 Mo\n0.078839 0.671161 0.671161 Mo\n0.921161 0.921161 0.328839 Mo\n0.328839 0.921161 0.921161 Mo\n0.328839 0.921161 0.328839 Mo\n0.328839 0.328839 0.921161 Mo\n0.671161 0.078839 0.078839 Mo\n0.500000 -0.000000 -0.000000 N\n0.000000 0.000000 0.000000 N\n0.000000 0.000000 0.500000 N\n-0.000000 0.500000 -0.000000 N\n",
"nsites": 28,
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],
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"density_atomic": 0.08339986526550433,
"volume": 335.73195725031104,
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"formula_full": "Ni12 Mo12 N4",
"formula_reduced": "Ni3Mo3N",
"formula_anonymous": "AB3C3",
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"spacegroup": 227
},
{
"id": "jvasp-116801",
"created_at": "2022-09-04T14:38:45.726238Z",
"updated_at": "2022-09-04T14:38:45.726267Z",
"structure_string": "Pr4 B4 Mo2 O18\n1.0\n5.163476 -0.017445 1.264555\n1.636573 6.606216 1.868033\n-0.005225 -0.017722 10.608445\nPr B Mo O\n4 4 2 18\ndirect\n0.844844 0.794832 0.952547 Pr\n0.370184 0.079547 0.685312 Pr\n0.629817 0.920453 0.314688 Pr\n0.155157 0.205168 0.047453 Pr\n0.739245 0.249084 0.843099 B\n0.457549 0.589469 0.862286 B\n0.542452 0.410531 0.137714 B\n0.260756 0.750916 0.156900 B\n0.966560 0.291067 0.418692 Mo\n0.033441 0.708933 0.581307 Mo\n0.310000 0.185080 0.442448 O\n0.475549 0.782688 0.855718 O\n0.691732 0.458332 0.813330 O\n0.145751 0.443870 0.622778 O\n0.546495 0.144710 0.859760 O\n0.009024 0.863505 0.134800 O\n0.690001 0.814920 0.557552 O\n0.230460 0.791693 0.428904 O\n0.767071 0.475308 0.076940 O\n0.990977 0.136495 0.865199 O\n0.232930 0.524692 0.923059 O\n0.453506 0.855290 0.140240 O\n0.769541 0.208307 0.571095 O\n0.524452 0.217312 0.144282 O\n0.079487 0.828355 0.701112 O\n0.920514 0.171645 0.298887 O\n0.854250 0.556130 0.377221 O\n0.308269 0.541669 0.186669 O\n",
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"density_atomic": 0.07727420308232098,
"volume": 362.3460208340333,
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"formula_full": "Pr4 B4 Mo2 O18",
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"formula_anonymous": "AB2C2D9",
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"spacegroup": 2
},
{
"id": "jvasp-112455",
"created_at": "2022-09-04T14:38:40.717901Z",
"updated_at": "2022-09-04T14:38:40.717919Z",
"structure_string": "Li4 Ti3 Mn2 Nb3 O16\n1.0\n6.041565 -0.001021 0.067901\n3.083696 5.195318 0.067901\n0.057299 0.032616 9.952341\nLi Ti Mn Nb O\n4 3 2 3 16\ndirect\n0.663106 0.663106 0.898251 Li\n0.012211 0.012212 0.995985 Li\n0.008044 0.008044 0.496593 Li\n0.330913 0.330913 0.390720 Li\n0.832313 0.339133 0.216277 Ti\n0.339134 0.832313 0.216277 Ti\n0.162042 0.162043 0.721345 Ti\n0.672808 0.672808 0.496368 Mn\n0.336208 0.336208 0.002922 Mn\n0.185046 0.643230 0.710580 Nb\n0.833090 0.833090 0.214233 Nb\n0.643230 0.185046 0.710580 Nb\n0.160456 0.160456 0.107082 O\n0.690430 0.163522 0.102588 O\n0.313008 0.313009 0.593263 O\n0.026761 0.476831 0.826933 O\n0.476830 0.026762 0.826933 O\n0.844521 0.844521 0.593967 O\n0.511085 0.969197 0.330557 O\n0.517646 0.517646 0.325901 O\n0.318545 0.838520 0.604004 O\n-0.000391 -0.000390 0.816590 O\n0.003400 0.003401 0.317348 O\n0.667848 0.667847 0.104165 O\n0.481923 0.481924 0.851193 O\n0.838520 0.318545 0.604004 O\n0.969198 0.511085 0.330557 O\n0.163522 0.690430 0.102588 O\n",
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"volume": 312.3871669447662,
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"formula_full": "Li4 Ti3 Mn2 Nb3 O16",
"formula_reduced": "Li4Ti3Mn2Nb3O16",
"formula_anonymous": "A2B3C3D4E16",
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},
{
"id": "jvasp-113048",
"created_at": "2022-09-04T14:38:45.711306Z",
"updated_at": "2022-09-04T14:38:45.711326Z",
"structure_string": "Zr14 V10 N4\n1.0\n7.511112 -0.014177 -4.306427\n-2.497962 7.064285 -4.338016\n-0.007352 0.014177 8.658063\nZr V N\n14 10 4\ndirect\n0.189910 0.939909 0.249999 Zr\n0.500000 0.499999 -0.000001 Zr\n0.811135 0.690441 0.753965 Zr\n0.436475 0.057168 0.746033 Zr\n0.436475 0.690441 0.379306 Zr\n0.811135 0.057168 0.120693 Zr\n0.439080 0.689079 0.749999 Zr\n0.000000 0.500000 0.500000 Zr\n0.188865 0.309558 0.246033 Zr\n0.563525 0.942831 0.253965 Zr\n0.563525 0.309558 0.620693 Zr\n0.188865 0.942831 0.879306 Zr\n0.560920 0.310920 0.249999 Zr\n0.810090 0.060090 0.749999 Zr\n0.000000 0.000000 0.500000 V\n0.000000 0.500000 -0.000000 V\n0.189980 0.608751 0.918770 V\n0.189980 0.271210 0.581229 V\n0.190257 0.287648 0.902607 V\n0.810020 0.391249 0.081228 V\n0.810020 0.728789 0.418770 V\n0.809743 0.712351 0.097391 V\n0.114960 0.712352 0.402607 V\n0.885040 0.287648 0.597391 V\n0.500000 -0.000000 -0.000000 N\n0.000000 0.000000 0.000000 N\n0.500000 0.000000 0.500000 N\n0.500000 0.500000 0.499999 N\n",
"nsites": 28,
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"elements": [
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],
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"density_atomic": 0.06093765097272741,
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"formula_full": "Zr14 V10 N4",
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},
{
"id": "jvasp-48043",
"created_at": "2022-09-04T14:38:35.682564Z",
"updated_at": "2022-09-04T14:38:35.682584Z",
"structure_string": "Li4 Mn6 Sb2 O16\n1.0\n2.979780 -5.161130 0.000000\n2.979780 5.161130 0.000000\n0.000000 0.000000 9.727910\nLi Mn Sb O\n4 6 2 16\ndirect\n0.333333 0.666667 0.905832 Li\n0.000000 0.000000 0.986381 Li\n0.000000 0.000000 0.486381 Li\n0.666667 0.333333 0.405832 Li\n0.838707 0.661913 0.713083 Mn\n0.338087 0.176794 0.713083 Mn\n0.823206 0.161293 0.713083 Mn\n0.176794 0.338087 0.213083 Mn\n0.161293 0.823206 0.213083 Mn\n0.661913 0.838707 0.213083 Mn\n0.333333 0.666667 0.485620 Sb\n0.666667 0.333333 0.985620 Sb\n0.332071 0.192627 0.091976 O\n0.860556 0.667929 0.091976 O\n0.666667 0.333333 0.618012 O\n0.476180 0.033872 0.848720 O\n0.557692 0.523820 0.848720 O\n0.667929 0.860556 0.591976 O\n0.523820 0.557692 0.348720 O\n0.033872 0.476180 0.348720 O\n0.192627 0.332071 0.591976 O\n0.000000 0.000000 0.796788 O\n0.000000 0.000000 0.296788 O\n0.333333 0.666667 0.118012 O\n0.966128 0.442308 0.848720 O\n0.139444 0.807373 0.591976 O\n0.442308 0.966128 0.348720 O\n0.807373 0.139444 0.091976 O\n",
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],
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"volume": 299.2116774206871,
"volume_molar": 6.435338708796756,
"formula_full": "Li4 Mn6 Sb2 O16",
"formula_reduced": "Li2Mn3SbO8",
"formula_anonymous": "AB2C3D8",
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},
{
"id": "jvasp-116797",
"created_at": "2022-09-04T14:38:45.701427Z",
"updated_at": "2022-09-04T14:38:45.701456Z",
"structure_string": "K4 V4 Pb4 O16\n1.0\n5.788195 -0.000000 0.000000\n0.000000 7.690878 0.000000\n-0.000000 -0.000000 10.102398\nK V Pb O\n4 4 4 16\ndirect\n0.250000 0.177323 0.906782 K\n0.749999 0.822677 0.093218 K\n0.250000 0.677324 0.593218 K\n0.749999 0.322677 0.406782 K\n0.749999 0.252864 0.077840 V\n0.250000 0.747137 0.922160 V\n0.749999 0.752864 0.422160 V\n0.250000 0.247137 0.577840 V\n0.250000 0.005467 0.289101 Pb\n0.749999 0.994533 0.710899 Pb\n0.250000 0.505467 0.210899 Pb\n0.749999 0.494533 0.789101 Pb\n0.505036 0.159750 0.146101 O\n0.005036 0.840250 0.853899 O\n0.005036 0.340250 0.646101 O\n0.505036 0.659750 0.353899 O\n0.494963 0.840250 0.853899 O\n0.994963 0.159750 0.146101 O\n0.250000 0.284638 0.405938 O\n0.749999 0.471715 0.105572 O\n0.250000 0.784638 0.094062 O\n0.749999 0.215362 0.905938 O\n0.749999 0.971715 0.394428 O\n0.250000 0.028285 0.605572 O\n0.494963 0.340250 0.646101 O\n0.250000 0.528285 0.894428 O\n0.749999 0.715362 0.594062 O\n0.994963 0.659750 0.353899 O\n",
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"elements": [
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