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{
"id": "jvasp-116956",
"created_at": "2022-09-04T14:38:48.346018Z",
"updated_at": "2022-09-04T14:38:48.346038Z",
"structure_string": "Nd2 Fe15 Co2 H3\n1.0\n6.328654 0.010050 0.693674\n0.622885 6.297934 0.693674\n0.011075 0.010050 6.366547\nNd Fe Co H\n2 15 2 3\ndirect\n0.654788 0.654789 0.654789 Nd\n0.345210 0.345210 0.345210 Nd\n0.662457 0.149932 0.662458 Fe\n0.149931 0.662458 0.662458 Fe\n0.662457 0.662458 0.149931 Fe\n0.337541 0.850067 0.337541 Fe\n0.850067 0.337542 0.337541 Fe\n0.337541 0.337542 0.850068 Fe\n0.717186 0.000000 0.282813 Fe\n0.282813 0.717186 -0.000001 Fe\n0.282813 0.000000 0.717187 Fe\n-0.000001 0.717186 0.282813 Fe\n0.717186 0.282813 -0.000001 Fe\n-0.000000 0.500000 -0.000000 Fe\n0.500000 0.000000 -0.000000 Fe\n-0.000000 0.000000 0.500000 Fe\n-0.000001 0.282813 0.717187 Fe\n0.905266 0.905268 0.905268 Co\n0.094731 0.094732 0.094732 Co\n-0.000001 0.500000 0.500000 H\n0.499999 0.500000 -0.000001 H\n0.499999 0.000000 0.500000 H\n",
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"formula_full": "Nd2 Fe15 Co2 H3",
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{
"id": "jvasp-117026",
"created_at": "2022-09-04T14:38:47.785042Z",
"updated_at": "2022-09-04T14:38:47.785057Z",
"structure_string": "Dy2 Ga3 Fe14 C2\n1.0\n6.389223 0.013853 0.737914\n0.751448 6.344895 0.737914\n0.013885 0.012365 6.468169\nDy Ga Fe C\n2 3 14 2\ndirect\n0.348536 0.348535 0.336644 Dy\n0.651464 0.651463 0.663355 Dy\n0.000000 -0.000000 0.500000 Ga\n0.000000 0.500000 -0.000000 Ga\n0.500000 -0.000000 -0.000000 Ga\n0.296846 0.703153 -0.000001 Fe\n0.997752 0.283850 0.716870 Fe\n0.716149 0.002248 0.283129 Fe\n0.002249 0.716148 0.283129 Fe\n0.283852 0.997750 0.716870 Fe\n0.703154 0.296845 -0.000001 Fe\n0.846642 0.350540 0.346560 Fe\n0.347509 0.347507 0.845755 Fe\n0.153359 0.649458 0.653440 Fe\n0.649460 0.153357 0.653440 Fe\n0.652492 0.652491 0.154244 Fe\n0.908734 0.908731 0.905178 Fe\n0.091267 0.091267 0.094821 Fe\n0.350541 0.846641 0.346559 Fe\n0.500000 -0.000001 0.500000 C\n0.000001 0.499999 0.500000 C\n",
"nsites": 21,
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],
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"density": 8.492018420802815,
"density_atomic": 0.08014376019719315,
"volume": 262.0291330021158,
"volume_molar": 7.5141729626643,
"formula_full": "Dy2 Ga3 Fe14 C2",
"formula_reduced": "Dy2Ga3(Fe7C)2",
"formula_anonymous": "A2B2C3D14",
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"spacegroup": 12
},
{
"id": "jvasp-117152",
"created_at": "2022-09-04T14:38:48.339858Z",
"updated_at": "2022-09-04T14:38:48.339884Z",
"structure_string": "Nd6 Ga2 Ni2 S14\n1.0\n9.787365 0.000000 0.000000\n-4.893683 8.476107 0.000000\n-0.000000 -0.000000 6.275144\nNd Ga Ni S\n6 2 2 14\ndirect\n0.835546 0.624175 0.676272 Nd\n0.788630 0.164455 0.676272 Nd\n0.375825 0.211370 0.676272 Nd\n0.164455 0.375825 0.176273 Nd\n0.211371 0.835546 0.176273 Nd\n0.624176 0.788630 0.176273 Nd\n0.333334 0.666667 0.600784 Ga\n0.666667 0.333333 0.100784 Ga\n0.000000 0.000000 0.996953 Ni\n0.000000 0.000000 0.496953 Ni\n0.873147 0.101658 0.262457 S\n0.101658 0.228511 0.762457 S\n0.771489 0.873147 0.762457 S\n0.126854 0.898342 0.762457 S\n0.666667 0.333333 0.461341 S\n0.333334 0.666667 0.961341 S\n0.914357 0.441066 0.955781 S\n0.085644 0.558934 0.455781 S\n0.441066 0.526710 0.455781 S\n0.526710 0.085643 0.955781 S\n0.228512 0.126853 0.262457 S\n0.558935 0.473291 0.955781 S\n0.473291 0.914357 0.455781 S\n0.898343 0.771489 0.262457 S\n",
"nsites": 24,
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"elements": [
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],
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"density": 5.011794082555541,
"density_atomic": 0.046102590618117674,
"volume": 520.5781210604754,
"volume_molar": 13.062478006677097,
"formula_full": "Nd6 Ga2 Ni2 S14",
"formula_reduced": "Nd3GaNiS7",
"formula_anonymous": "ABC3D7",
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},
{
"id": "jvasp-117267",
"created_at": "2022-09-04T14:38:46.707863Z",
"updated_at": "2022-09-04T14:38:46.707899Z",
"structure_string": "Tm2 Mo2 Cl2 O8\n1.0\n6.017389 0.016401 1.525114\n1.749903 5.757350 1.525114\n0.006014 0.004470 6.786866\nTm Mo Cl O\n2 2 2 8\ndirect\n0.778221 0.778221 0.108790 Tm\n0.221778 0.221779 0.891210 Tm\n0.362585 0.362585 0.269764 Mo\n0.637414 0.637415 0.730236 Mo\n0.991120 0.991121 0.762584 Cl\n0.008879 0.008879 0.237416 Cl\n0.705006 0.705007 0.461232 O\n0.294993 0.294993 0.538767 O\n0.509009 0.893521 0.845490 O\n0.455652 0.455652 0.801317 O\n0.106479 0.490991 0.154509 O\n0.893520 0.509009 0.845490 O\n0.544348 0.544348 0.198683 O\n0.490991 0.106479 0.154509 O\n",
"nsites": 14,
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"elements": [
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],
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"density_atomic": 0.05961274479289089,
"volume": 234.84910900579047,
"volume_molar": 10.10210279852467,
"formula_full": "Tm2 Mo2 Cl2 O8",
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},
{
"id": "jvasp-111898",
"created_at": "2022-09-04T14:38:48.320372Z",
"updated_at": "2022-09-04T14:38:48.320397Z",
"structure_string": "Li4 Cr4 P4 O16\n1.0\n4.722610 0.011478 0.000058\n-0.015163 6.276704 0.000100\n-0.000366 0.000025 10.122512\nLi Cr P O\n4 4 4 16\ndirect\n0.251257 0.270136 0.297596 Li\n0.748748 0.729860 0.797601 Li\n0.751230 0.229841 0.796540 Li\n0.248772 0.770161 0.296534 Li\n0.794943 0.501987 0.078688 Cr\n0.205060 0.498016 0.578686 Cr\n0.294902 -0.001930 0.015451 Cr\n0.705100 0.001926 0.515450 Cr\n0.662896 0.521496 0.388939 P\n0.337100 0.478506 0.888941 P\n0.162924 0.978500 0.705191 P\n0.837077 0.021496 0.205191 P\n0.989242 0.515286 0.397495 O\n0.010756 0.484717 0.897495 O\n0.447811 0.488380 0.743820 O\n0.552188 0.511617 0.243816 O\n0.530669 0.728141 0.447912 O\n0.469333 0.271862 0.947921 O\n0.030712 0.771825 0.646257 O\n0.052173 0.988484 0.850301 O\n-0.020882 0.830759 0.131080 O\n0.020873 0.169239 0.631076 O\n0.489272 0.984702 0.696653 O\n0.510732 0.015292 0.196652 O\n0.520841 0.330718 0.463002 O\n0.947829 0.011515 0.350300 O\n0.969289 0.228167 0.146251 O\n0.479152 0.669285 0.962999 O\n",
"nsites": 28,
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"elements": [
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],
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"density_atomic": 0.09331542753122499,
"volume": 300.0575654077211,
"volume_molar": 6.4535317678150115,
"formula_full": "Li4 Cr4 P4 O16",
"formula_reduced": "LiCrPO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 19
},
{
"id": "jvasp-117051",
"created_at": "2022-09-04T14:38:45.116149Z",
"updated_at": "2022-09-04T14:38:45.116185Z",
"structure_string": "Mg2 In2 Mo2 S8\n1.0\n6.524223 0.000107 3.768713\n2.135390 6.163576 3.835822\n-0.019928 0.041696 7.567234\nMg In Mo S\n2 2 2 8\ndirect\n0.874057 0.875949 0.875945 Mg\n0.125941 0.124056 0.124050 Mg\n0.499994 0.500007 0.499999 In\n0.000001 0.499994 0.500000 In\n0.500000 0.500001 0.000001 Mo\n0.500005 -0.000001 0.499999 Mo\n0.728852 0.746885 0.746885 S\n0.267835 0.238345 0.725899 S\n0.267886 0.725880 0.238349 S\n0.722597 0.253155 0.253126 S\n0.732104 0.274123 0.761651 S\n0.277402 0.746851 0.746875 S\n0.271156 0.253108 0.253114 S\n0.732168 0.761655 0.274098 S\n",
"nsites": 14,
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"elements": [
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],
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"density": 3.9684926276109347,
"density_atomic": 0.04604491004348187,
"volume": 304.0509795062971,
"volume_molar": 13.078841405734261,
"formula_full": "Mg2 In2 Mo2 S8",
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"spacegroup": 74
},
{
"id": "jvasp-112140",
"created_at": "2022-09-04T14:38:45.117419Z",
"updated_at": "2022-09-04T14:38:45.117445Z",
"structure_string": "Zn1 H20 C12 O4\n1.0\n3.983200 -0.246057 -0.122974\n-1.628679 4.459806 0.303924\n0.365134 1.535071 16.730411\nZn H C O\n1 20 12 4\ndirect\n0.750278 0.952725 0.153803 Zn\n0.172287 0.396382 0.470728 H\n0.042673 0.056819 0.360902 H\n0.259272 0.215904 0.968504 H\n0.137166 0.473058 0.800222 H\n0.507693 0.371868 0.826937 H\n0.415389 0.635224 0.649395 H\n-0.218449 0.534965 0.680854 H\n0.717872 0.841509 0.503423 H\n0.075385 0.729527 0.534438 H\n-0.081297 0.361042 0.963489 H\n0.397253 -0.054620 0.394216 H\n0.344620 0.873463 0.894636 H\n0.725268 0.785494 0.916995 H\n0.577991 0.016669 0.747800 H\n-0.051921 -0.078089 0.778134 H\n0.865647 0.192073 0.609418 H\n0.226088 0.084224 0.639743 H\n0.493034 0.613155 0.327499 H\n0.843558 0.513015 0.367929 H\n0.527923 0.284014 0.502174 H\n0.309820 0.518701 0.052564 C\n0.215349 0.429790 0.969200 C\n0.437043 0.682229 0.900814 C\n0.420749 0.566628 0.819850 C\n0.669608 0.824898 0.755673 C\n0.690088 0.727258 0.673647 C\n0.306660 0.136887 0.389953 C\n-0.012301 -0.076761 0.530172 C\n0.259862 0.202522 0.474595 C\n0.583408 0.421852 0.337273 C\n0.685036 0.367489 0.255967 C\n-0.046705 -0.002026 0.614347 C\n0.213932 0.308859 0.113673 O\n0.859625 0.595984 0.202348 O\n0.603484 0.084829 0.247125 O\n0.498762 0.806418 0.056915 O\n",
"nsites": 37,
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"elements": [
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],
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"density_atomic": 0.12797391937502292,
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"formula_full": "Zn1 H20 C12 O4",
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"spacegroup": 1
},
{
"id": "jvasp-122496",
"created_at": "2022-09-04T14:38:54.586923Z",
"updated_at": "2022-09-04T14:38:54.586958Z",
"structure_string": "Ba2 Y1 Co3 O8\n1.0\n3.862903 0.000000 0.000001\n-0.000002 3.862909 -0.000002\n-0.000000 0.000000 11.706010\nBa Y Co O\n2 1 3 8\ndirect\n0.499999 0.500000 0.172042 Ba\n0.499999 0.500000 0.828001 Ba\n0.500001 0.500000 0.499995 Y\n0.000000 0.000001 0.347532 Co\n0.000000 -0.000000 0.000045 Co\n0.000001 0.999999 0.652464 Co\n0.000000 0.500001 0.380068 O\n0.500000 0.000001 0.380067 O\n0.500001 -0.000000 0.000018 O\n0.999998 -0.000000 0.185990 O\n0.000000 0.500000 0.619887 O\n0.500001 0.999999 0.619887 O\n0.999998 -0.000000 0.813984 O\n0.000001 0.500000 0.000018 O\n",
"nsites": 14,
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"elements": [
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],
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"density_atomic": 0.08014766321866286,
"volume": 174.67758182549252,
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"formula_full": "Ba2 Y1 Co3 O8",
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"formula_anonymous": "AB2C3D8",
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"spacegroup": 123
},
{
"id": "jvasp-117071",
"created_at": "2022-09-04T14:38:48.306735Z",
"updated_at": "2022-09-04T14:38:48.306768Z",
"structure_string": "Li2 Mn4 Ni2 O12\n1.0\n4.944299 0.006243 -0.400146\n-2.513527 4.257628 0.400535\n-0.180573 0.102841 10.060659\nLi Mn Ni O\n2 4 2 12\ndirect\n0.354182 0.854278 0.249992 Li\n0.645818 0.145722 0.750007 Li\n0.166355 0.834264 0.504826 Mn\n0.334264 0.666356 0.995180 Mn\n0.665735 0.333643 0.004819 Mn\n0.833644 0.165735 0.495173 Mn\n0.499999 0.500000 0.500000 Ni\n0.000002 -0.000000 0.000000 Ni\n0.179169 0.158243 0.597087 O\n0.658268 0.679208 0.902911 O\n0.980346 0.341727 0.901351 O\n0.019654 0.658273 0.098647 O\n0.820830 0.841756 0.402912 O\n0.653764 0.981315 0.103298 O\n0.841702 0.480311 0.598648 O\n0.346236 0.018685 0.896700 O\n0.341731 0.320791 0.097086 O\n0.518662 0.846196 0.603295 O\n0.481337 0.153803 0.396704 O\n0.158298 0.519688 0.401351 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 4.262603637978958,
"density_atomic": 0.09454640035421703,
"volume": 211.53634538248122,
"volume_molar": 6.3695082387463895,
"formula_full": "Li2 Mn4 Ni2 O12",
"formula_reduced": "LiMn2NiO6",
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"energy_above_hull": 2.787915788275862,
"spacegroup": 15
},
{
"id": "jvasp-117028",
"created_at": "2022-09-04T14:38:47.860877Z",
"updated_at": "2022-09-04T14:38:47.860893Z",
"structure_string": "Cr3 Cu2 Ni1 Se8\n1.0\n6.295559 0.000000 3.634742\n-4.197039 6.019431 0.000000\n-0.000000 0.000000 7.269485\nCr Cu Ni Se\n3 2 1 8\ndirect\n0.500000 0.500000 0.500000 Cr\n-0.000000 0.500000 0.000000 Cr\n-0.000000 0.500000 0.500000 Cr\n0.247849 0.121774 0.126075 Cu\n0.752151 0.878226 0.873924 Cu\n0.500000 -0.000000 0.499999 Ni\n0.984106 0.726158 0.257946 Se\n0.978237 0.254115 0.260881 Se\n0.514997 0.254115 0.724120 Se\n0.514997 0.254115 0.260881 Se\n0.015894 0.273842 0.742053 Se\n0.021763 0.745884 0.739118 Se\n0.485003 0.745884 0.275879 Se\n0.485003 0.745884 0.739118 Se\n",
"nsites": 14,
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],
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"volume": 275.4820991836253,
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"formula_full": "Cr3 Cu2 Ni1 Se8",
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},
{
"id": "jvasp-112181",
"created_at": "2022-09-04T14:38:45.122359Z",
"updated_at": "2022-09-04T14:38:45.122378Z",
"structure_string": "Cd1 H12 C8 O4\n1.0\n3.815931 0.032665 -0.479452\n-0.586659 4.304817 -0.610692\n0.148730 -0.181590 12.703338\nCd H C O\n1 12 8 4\ndirect\n0.043684 0.135006 0.167166 Cd\n0.410122 0.187868 0.517249 H\n0.116132 0.304016 0.897339 H\n0.562353 0.338219 0.949422 H\n0.265969 0.255971 0.709254 H\n0.720373 0.292415 0.753303 H\n0.352763 0.722897 0.620158 H\n0.870600 0.260431 0.556699 H\n0.246543 0.794730 0.815187 H\n0.695090 0.811515 0.864884 H\n0.434383 0.655095 0.424387 H\n0.889778 0.736108 0.465277 H\n0.807819 0.772693 0.665155 H\n0.286611 0.680901 0.025626 C\n0.352729 0.473931 0.925177 C\n0.452309 0.649236 0.835519 C\n0.503355 0.428174 0.734342 C\n0.633800 0.373900 0.539746 C\n0.669926 0.544622 0.444619 C\n0.750521 0.350011 0.343551 C\n0.575684 0.594379 0.640216 C\n0.061837 0.585354 0.084265 O\n0.616390 0.405520 0.251451 O\n0.968241 0.152517 0.348599 O\n0.441646 0.960469 0.049069 O\n",
"nsites": 25,
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"elements": [
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"formula_full": "Cd1 H12 C8 O4",
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"spacegroup": 1
},
{
"id": "jvasp-120706",
"created_at": "2022-09-04T14:38:48.258375Z",
"updated_at": "2022-09-04T14:38:48.258398Z",
"structure_string": "Ba6 Re2 N6 O1\n1.0\n6.832577 -0.022753 3.057743\n1.972662 6.541653 3.057743\n-0.030733 -0.022753 7.485516\nBa Re N O\n6 2 6 1\ndirect\n0.335313 0.181685 0.737042 Ba\n0.181685 0.737042 0.335313 Ba\n0.737042 0.335313 0.181684 Ba\n0.664687 0.818315 0.262957 Ba\n0.818316 0.262958 0.664687 Ba\n0.262958 0.664687 0.818315 Ba\n0.249488 0.249488 0.249488 Re\n0.750512 0.750512 0.750511 Re\n0.244824 0.030678 0.478939 N\n0.030677 0.478939 0.244824 N\n0.478939 0.244824 0.030677 N\n0.755177 0.969323 0.521060 N\n0.969323 0.521062 0.755176 N\n0.521061 0.755177 0.969322 N\n0.500000 0.500000 0.500000 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Ba",
"Re",
"N",
"O"
],
"chemical_system": "Ba-N-O-Re",
"density": 6.409542593981288,
"density_atomic": 0.04466064091041859,
"volume": 335.8662055497002,
"volume_molar": 13.484223775649253,
"formula_full": "Ba6 Re2 N6 O1",
"formula_reduced": "Ba6Re2N6O",
"formula_anonymous": "AB2C6D6",
"energy_above_hull": 3.7144916546666673,
"spacegroup": 148
}
]
}