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{
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"results": [
{
"id": "jvasp-29982",
"created_at": "2022-09-04T14:38:05.377025Z",
"updated_at": "2022-09-04T14:38:05.377042Z",
"structure_string": "Re12 Se12 Cl12\n1.0\n9.031575 0.044655 -0.000000\n-1.806067 8.849263 -0.000000\n-0.000000 -0.000000 11.299794\nRe Se Cl\n12 12 12\ndirect\n0.130284 0.869715 0.000000 Re\n0.863124 0.136875 0.000000 Re\n0.929777 0.936056 0.150474 Re\n0.848797 0.855849 0.930694 Re\n0.651202 0.644149 0.430694 Re\n0.570222 0.563943 0.650474 Re\n0.636875 0.363124 0.500000 Re\n0.355850 0.348797 0.569305 Re\n0.369715 0.630284 0.500000 Re\n0.144150 0.151202 0.069305 Re\n0.063943 0.070222 0.849526 Re\n0.436056 0.429777 0.349526 Re\n0.551001 0.294258 0.711906 Se\n0.948998 0.205741 0.211906 Se\n0.794258 0.051001 0.788093 Se\n0.839931 0.576646 0.579825 Se\n0.705741 0.448998 0.288093 Se\n0.660067 0.923353 0.079825 Se\n0.423353 0.160068 0.420174 Se\n0.453578 0.703664 0.288341 Se\n0.296335 0.546421 0.711659 Se\n0.076646 0.339932 0.920174 Se\n0.203664 0.953578 0.211659 Se\n0.046421 0.796335 0.788341 Se\n0.856088 0.846678 0.355434 Cl\n0.692221 0.307778 0.000000 Cl\n0.643911 0.653321 0.855434 Cl\n0.573906 0.830206 0.576815 Cl\n0.330206 0.073906 0.923184 Cl\n0.299092 0.700907 0.000000 Cl\n0.807778 0.192221 0.500000 Cl\n0.153321 0.143911 0.644565 Cl\n0.169793 0.426093 0.423185 Cl\n0.200907 0.799092 0.500000 Cl\n0.346678 0.356088 0.144566 Cl\n0.926092 0.669793 0.076815 Cl\n",
"nsites": 36,
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"elements": [
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],
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"volume": 904.0223054254684,
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"formula_full": "Re12 Se12 Cl12",
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},
{
"id": "jvasp-30094",
"created_at": "2022-09-04T14:38:05.373762Z",
"updated_at": "2022-09-04T14:38:05.373782Z",
"structure_string": "Cu2 O4\n1.0\n1.693831 -2.371526 0.479422\n2.719122 -0.897178 3.903770\n-3.972523 -2.384634 2.179259\nCu O\n2 4\ndirect\n0.997564 0.000081 0.004205 Cu\n0.497529 0.000114 0.504186 Cu\n0.238176 0.756133 0.669693 O\n0.738276 0.756073 0.169696 O\n0.256860 0.244081 0.838713 O\n0.756880 0.244113 0.338675 O\n",
"nsites": 6,
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"elements": [
"Cu",
"O"
],
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"density": 5.427009477769044,
"density_atomic": 0.10261850459346888,
"volume": 58.468986892466056,
"volume_molar": 5.868474486017093,
"formula_full": "Cu2 O4",
"formula_reduced": "CuO2",
"formula_anonymous": "AB2",
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"spacegroup": 164
},
{
"id": "jvasp-37026",
"created_at": "2022-09-04T14:38:05.371752Z",
"updated_at": "2022-09-04T14:38:05.371773Z",
"structure_string": "Ti2 Pt2\n1.0\n2.771465 0.000000 0.000000\n0.000000 4.629243 -0.000000\n0.000000 -0.000000 4.870890\nTi Pt\n2 2\ndirect\n0.500001 0.749999 0.697819 Ti\n0.500001 0.250000 0.302181 Ti\n0.000000 0.749999 0.190511 Pt\n0.000000 0.250000 0.809489 Pt\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ti",
"Pt"
],
"chemical_system": "Pt-Ti",
"density": 12.91130335843506,
"density_atomic": 0.06400771039956756,
"volume": 62.49247121995204,
"volume_molar": 9.408461453170004,
"formula_full": "Ti2 Pt2",
"formula_reduced": "TiPt",
"formula_anonymous": "AB",
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"spacegroup": 51
},
{
"id": "jvasp-109459",
"created_at": "2022-09-04T14:38:05.365200Z",
"updated_at": "2022-09-04T14:38:05.365225Z",
"structure_string": "K2 In1 Ga1 F6\n1.0\n5.496954 -0.000000 3.173668\n1.832318 5.182578 3.173668\n-0.000000 -0.000000 6.347336\nK In Ga F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750001 K\n0.500000 0.500000 0.500001 In\n0.000000 0.000000 0.000000 Ga\n0.266213 0.266213 0.733787 F\n0.266213 0.733787 0.733787 F\n0.733786 0.733787 0.266214 F\n0.266213 0.733787 0.266214 F\n0.733786 0.266213 0.733788 F\n0.733786 0.266213 0.266214 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"In",
"Ga",
"F"
],
"chemical_system": "F-Ga-In-K",
"density": 3.459533825044695,
"density_atomic": 0.055301964822902366,
"volume": 180.82540162946742,
"volume_molar": 10.889560215961863,
"formula_full": "K2 In1 Ga1 F6",
"formula_reduced": "K2InGaF6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-37155",
"created_at": "2022-09-04T14:38:05.361679Z",
"updated_at": "2022-09-04T14:38:05.361698Z",
"structure_string": "Na1 Sm1 Te2\n1.0\n-2.239247 -3.878489 -0.000000\n-4.478494 -0.000000 -0.000000\n-2.239247 -1.292830 -7.474912\nNa Sm Te\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Sm\n0.753468 0.753468 0.739595 Te\n0.246532 0.246532 0.260405 Te\n",
"nsites": 4,
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],
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"density_atomic": 0.030807704952042044,
"volume": 129.8376495823609,
"volume_molar": 19.54751504331331,
"formula_full": "Na1 Sm1 Te2",
"formula_reduced": "NaSmTe2",
"formula_anonymous": "ABC2",
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"spacegroup": 166
},
{
"id": "jvasp-37248",
"created_at": "2022-09-04T14:38:05.360932Z",
"updated_at": "2022-09-04T14:38:05.360954Z",
"structure_string": "Sm1 Ho1 Hg2\n1.0\n-0.000000 3.723176 3.723176\n3.723176 -0.000000 3.723176\n3.723176 3.723176 0.000000\nSm Ho Hg\n1 1 2\ndirect\n0.750000 0.750000 0.750000 Sm\n0.250000 0.250000 0.250000 Ho\n0.000000 0.000000 0.000000 Hg\n0.500000 0.500000 0.500000 Hg\n",
"nsites": 4,
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"elements": [
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"Ho",
"Hg"
],
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"density_atomic": 0.038751569457586656,
"volume": 103.2216257557768,
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"formula_full": "Sm1 Ho1 Hg2",
"formula_reduced": "SmHoHg2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-37716",
"created_at": "2022-09-04T14:38:05.357743Z",
"updated_at": "2022-09-04T14:38:05.357761Z",
"structure_string": "Pm2 Zn1 Hg1\n1.0\n0.000000 3.724065 3.724065\n3.724065 -0.000000 3.724065\n3.724065 3.724065 -0.000000\nPm Zn Hg\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Pm\n0.500001 0.500001 0.500001 Pm\n0.750002 0.750002 0.750002 Zn\n0.250000 0.250000 0.250000 Hg\n",
"nsites": 4,
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"Zn",
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],
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"density": 8.93802066777678,
"density_atomic": 0.038723824032591475,
"volume": 103.29558353104395,
"volume_molar": 15.551513597757113,
"formula_full": "Pm2 Zn1 Hg1",
"formula_reduced": "Pm2ZnHg",
"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-38743",
"created_at": "2022-09-04T14:38:05.357518Z",
"updated_at": "2022-09-04T14:38:05.357545Z",
"structure_string": "Li4 Be4 H12\n1.0\n-1.623791 0.000000 4.453790\n-4.398679 -4.046545 0.032716\n4.398682 -4.046546 -0.032716\nLi Be H\n4 4 12\ndirect\n0.250000 0.101002 0.101002 Li\n0.750000 0.281399 0.281398 Li\n0.250000 0.718601 0.718600 Li\n0.750000 0.898997 0.898996 Li\n0.269187 0.626160 0.199781 Be\n0.769187 0.800218 0.373840 Be\n0.230813 0.199783 0.626162 Be\n0.730813 0.373838 0.800217 Be\n0.339032 0.019450 0.790026 H\n0.943178 0.356948 0.652481 H\n0.443178 0.347519 0.643051 H\n0.842849 0.874382 0.607549 H\n0.157152 0.125617 0.392451 H\n0.342848 0.392453 0.125617 H\n0.056821 0.643051 0.347519 H\n0.660968 0.980550 0.209974 H\n0.657152 0.607548 0.874383 H\n0.160968 0.790025 0.019449 H\n0.556822 0.652481 0.356948 H\n0.839032 0.209976 0.980550 H\n",
"nsites": 20,
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"elements": [
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"Be",
"H"
],
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"density": 0.7971671269412308,
"density_atomic": 0.12648606585339148,
"volume": 158.1201839511853,
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"formula_full": "Li4 Be4 H12",
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"formula_anonymous": "ABC3",
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{
"id": "jvasp-47347",
"created_at": "2022-09-04T14:38:05.356939Z",
"updated_at": "2022-09-04T14:38:05.356960Z",
"structure_string": "Li3 V1 Cr1 P2 O8 F2\n1.0\n5.243244 -0.006693 0.046216\n-0.657727 5.214247 0.000004\n-2.272763 -2.330184 6.489969\nLi V Cr P O F\n3 1 1 2 8 2\ndirect\n0.759650 0.418728 0.850724 Li\n0.499381 0.002964 0.501076 Li\n0.240159 0.585483 0.151338 Li\n-0.000409 0.001898 0.000727 V\n0.999363 0.001817 0.500717 Cr\n0.671724 0.372079 0.242699 P\n0.327394 0.631672 0.758727 P\n0.119167 0.648852 0.873912 O\n0.260866 0.783314 0.601836 O\n0.320835 0.327484 0.650282 O\n0.623489 0.748687 0.916075 O\n0.738107 0.220510 0.399650 O\n0.678100 0.676218 0.351054 O\n0.880154 0.354954 0.127692 O\n0.375701 0.254989 0.085254 O\n0.842573 0.080449 0.733893 F\n0.156404 0.923497 0.267626 F\n",
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"elements": [
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],
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"density": 3.2805420107212258,
"density_atomic": 0.09549329925304617,
"volume": 178.02296216566955,
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"formula_full": "Li3 V1 Cr1 P2 O8 F2",
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"formula_anonymous": "ABC2D2E3F8",
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{
"id": "jvasp-12586",
"created_at": "2022-09-04T14:38:05.355568Z",
"updated_at": "2022-09-04T14:38:05.355588Z",
"structure_string": "P4 H4 F8\n1.0\n4.403690 0.000000 0.000000\n0.000000 6.255547 0.000000\n0.000000 0.000000 7.669685\nP H F\n4 4 8\ndirect\n0.716918 0.406786 0.924456 P\n0.216918 0.093214 0.075543 P\n0.283082 0.906786 0.575543 P\n0.783082 0.593214 0.424456 P\n0.507841 0.554788 0.000475 H\n0.007841 0.945212 -0.000475 H\n0.492159 0.054788 0.499525 H\n0.992159 0.445212 0.500475 H\n0.964752 0.625119 0.241889 F\n0.464752 0.874881 0.758111 F\n0.035248 0.125119 0.258111 F\n0.535248 0.374881 0.741888 F\n0.545738 0.414546 0.351028 F\n0.045738 0.085454 0.648971 F\n0.454262 0.914547 0.148972 F\n0.954262 0.585454 0.851028 F\n",
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"density": 2.199957100363117,
"density_atomic": 0.07572868660302293,
"volume": 211.28056906458107,
"volume_molar": 7.952258292248805,
"formula_full": "P4 H4 F8",
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"spacegroup": 19
},
{
"id": "jvasp-44652",
"created_at": "2022-09-04T14:38:05.355018Z",
"updated_at": "2022-09-04T14:38:05.355032Z",
"structure_string": "Li4 Ti1 Co3 O8\n1.0\n5.054401 -0.011447 -0.011614\n0.023403 5.454391 -0.000415\n0.033786 0.022943 6.345161\nLi Ti Co O\n4 1 3 8\ndirect\n0.002321 0.916262 0.621971 Li\n0.506917 0.582650 0.126865 Li\n0.000875 0.421818 0.872914 Li\n0.507123 0.083169 0.377516 Li\n0.499186 0.081512 0.876845 Ti\n0.010782 0.911096 0.139769 Co\n0.489589 0.578135 0.616933 Co\n0.997785 0.418563 0.369933 Co\n0.623432 0.926496 0.115111 O\n0.610402 0.915320 0.639309 O\n0.111482 0.588438 0.132415 O\n0.125692 0.574412 0.610850 O\n0.631865 0.424702 0.383226 O\n0.610025 0.403656 0.868944 O\n0.112467 0.096904 0.366855 O\n0.133660 0.076855 0.880545 O\n",
"nsites": 16,
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"formula_full": "Li4 Ti1 Co3 O8",
"formula_reduced": "Li4TiCo3O8",
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{
"id": "jvasp-45847",
"created_at": "2022-09-04T14:38:05.354907Z",
"updated_at": "2022-09-04T14:38:05.354926Z",
"structure_string": "Li4 Fe4 Si4 O16\n1.0\n0.000000 6.281401 -0.003417\n5.015877 0.000000 0.000000\n0.000000 -0.005817 -10.673193\nLi Fe Si O\n4 4 4 16\ndirect\n0.288916 0.404462 0.334683 Li\n0.288916 0.595538 0.834683 Li\n0.788917 0.904461 0.169783 Li\n0.788917 0.095539 0.669783 Li\n0.039114 0.407790 0.083455 Fe\n0.039114 0.592210 0.583455 Fe\n0.539109 0.907794 0.421005 Fe\n0.539109 0.092207 0.921005 Fe\n0.292275 0.096948 0.667885 Si\n0.292275 0.903053 0.167885 Si\n0.792273 0.596947 0.836578 Si\n0.792274 0.403053 0.336578 Si\n0.074327 0.036990 0.107774 O\n0.507847 0.014098 0.588265 O\n0.507847 0.985902 0.088265 O\n0.074326 0.963011 0.607774 O\n0.316265 0.987190 0.813183 O\n0.766887 0.924155 0.837405 O\n0.266883 0.575850 0.167060 O\n0.816268 0.487194 0.691278 O\n0.574323 0.536986 0.396692 O\n0.007844 0.514101 0.916199 O\n0.007844 0.485900 0.416199 O\n0.574322 0.463015 0.896691 O\n0.316265 0.012811 0.313183 O\n0.266882 0.424150 0.667060 O\n0.816268 0.512806 0.191279 O\n0.766888 0.075846 0.337405 O\n",
"nsites": 28,
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"O"
],
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"density_atomic": 0.08326455060476053,
"volume": 336.2775610584889,
"volume_molar": 7.232538596870409,
"formula_full": "Li4 Fe4 Si4 O16",
"formula_reduced": "LiFeSiO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 33
}
]
}