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{
"id": "mp-973732",
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{
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"spacegroup": 187
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{
"id": "mp-1062072",
"created_at": "2022-09-04T14:43:44.265740Z",
"structure_string": "Y1 Mn2\n1.0\n0.000000 3.230169 3.230169\n3.230169 0.000000 3.230169\n3.230169 3.230169 0.000000\nY Mn\n1 2\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Mn\n0.250000 0.250000 0.250000 Mn\n",
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"density": 4.89688936220929,
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"formula_full": "Y1 Mn2",
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"updated_at": "2021-11-28T01:36:26.909000Z",
"spacegroup": 216
},
{
"id": "mp-1184012",
"created_at": "2022-09-04T14:43:39.108013Z",
"structure_string": "Cs1 Yb3\n1.0\n0.000000 4.661493 4.661493\n4.661493 0.000000 4.661493\n4.661493 4.661493 0.000000\nCs Yb\n1 3\ndirect\n0.000000 0.000000 0.000000 Cs\n0.250000 0.250000 0.250000 Yb\n0.750000 0.750000 0.750000 Yb\n0.500000 0.500000 0.500000 Yb\n",
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"spacegroup": 225
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{
"id": "mp-1185348",
"created_at": "2022-09-04T14:43:40.159073Z",
"structure_string": "Li2 F6\n1.0\n2.209154 -3.826366 0.000000\n2.209154 3.826366 0.000000\n0.000000 0.000000 4.653021\nLi F\n2 6\ndirect\n0.666667 0.333333 0.250000 Li\n0.333333 0.666667 0.750000 Li\n0.831234 0.168766 0.750000 F\n0.337532 0.168766 0.750000 F\n0.831234 0.662468 0.750000 F\n0.168766 0.831234 0.250000 F\n0.662468 0.831234 0.250000 F\n0.168766 0.337532 0.250000 F\n",
"nsites": 8,
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"density": 2.69928331605822,
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"volume": 78.66426853344507,
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"formula_full": "Li2 F6",
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"updated_at": "2021-11-28T01:36:16.346000Z",
"spacegroup": 194
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{
"id": "mp-12351",
"created_at": "2022-09-04T14:43:23.081188Z",
"structure_string": "Pr2 Te6\n1.0\n2.202386 -13.830511 0.000000\n2.202386 13.830511 0.000000\n0.000000 0.000000 4.407405\nPr Te\n2 6\ndirect\n0.328193 0.671807 0.250000 Pr\n0.671807 0.328193 0.750000 Pr\n0.078052 0.921948 0.750000 Te\n0.921948 0.078052 0.250000 Te\n0.792810 0.207190 0.750000 Te\n0.207190 0.792810 0.250000 Te\n0.578044 0.421956 0.250000 Te\n0.421956 0.578044 0.750000 Te\n",
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"updated_at": "2021-11-28T01:36:15.122000Z",
"spacegroup": 63
},
{
"id": "mp-2557",
"created_at": "2022-09-04T14:43:23.472223Z",
"structure_string": "Zr4 Al2\n1.0\n2.455165 -4.252470 0.000000\n2.455165 4.252470 0.000000\n0.000000 0.000000 5.953027\nZr Al\n4 2\ndirect\n0.000000 0.000000 0.500000 Zr\n0.000000 0.000000 0.000000 Zr\n0.333333 0.666667 0.750000 Zr\n0.666667 0.333333 0.250000 Zr\n0.333333 0.666667 0.250000 Al\n0.666667 0.333333 0.750000 Al\n",
"nsites": 6,
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{
"id": "mp-1202960",
"created_at": "2022-09-04T14:43:40.113392Z",
"structure_string": "Sb16 O24\n1.0\n7.613406 0.000000 0.000000\n0.000000 7.777176 0.000000\n0.000000 0.000000 12.067859\nSb O\n16 24\ndirect\n0.735531 0.779036 0.984517 Sb\n0.235531 0.720964 0.015483 Sb\n0.764469 0.220964 0.484517 Sb\n0.264469 0.279036 0.515483 Sb\n0.525053 0.068831 0.257833 Sb\n0.025053 0.431169 0.742167 Sb\n0.974947 0.931169 0.757833 Sb\n0.474947 0.568831 0.242167 Sb\n0.498431 0.003662 0.759573 Sb\n0.998431 0.496338 0.240427 Sb\n0.001569 0.996338 0.259573 Sb\n0.501569 0.503662 0.740427 Sb\n0.273620 0.248622 0.983639 Sb\n0.773620 0.251378 0.016361 Sb\n0.226380 0.751378 0.483639 Sb\n0.726380 0.748622 0.516361 Sb\n0.383397 0.770247 0.149261 O\n0.883397 0.729753 0.850739 O\n0.116603 0.229753 0.649261 O\n0.616603 0.270247 0.350739 O\n0.522095 0.850844 0.894113 O\n0.022095 0.649156 0.105887 O\n0.977905 0.149156 0.394113 O\n0.477905 0.350844 0.605887 O\n0.439903 0.216951 0.855254 O\n0.939903 0.283049 0.144746 O\n0.060097 0.783049 0.355254 O\n0.560097 0.716951 0.644746 O\n0.753192 0.070588 0.750745 O\n0.253192 0.429412 0.249255 O\n0.746808 0.929412 0.250745 O\n0.246808 0.570588 0.749255 O\n0.854189 0.008355 0.997886 O\n0.354189 0.491645 0.002114 O\n0.645811 0.991645 0.497886 O\n0.145811 0.508355 0.502114 O\n0.559414 0.188318 0.111627 O\n0.059414 0.311682 0.888373 O\n0.940586 0.811682 0.611627 O\n0.440586 0.688318 0.388373 O\n",
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{
"id": "mp-1200191",
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"structure_string": "Ga42 Rh8\n1.0\n3.283094 -20.285103 0.000000\n3.283094 20.285103 0.000000\n0.000000 0.000000 6.571216\nGa Rh\n42 8\ndirect\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Ga\n0.879267 0.120733 0.000000 Ga\n0.379267 0.620733 0.500000 Ga\n0.120733 0.879267 0.000000 Ga\n0.620733 0.379267 0.500000 Ga\n0.756741 0.243259 0.000000 Ga\n0.256741 0.743259 0.500000 Ga\n0.243259 0.756741 0.000000 Ga\n0.743259 0.256741 0.500000 Ga\n0.614209 0.682433 0.851957 Ga\n0.317567 0.385791 0.148043 Ga\n0.817567 0.885791 0.351957 Ga\n0.114209 0.182433 0.648043 Ga\n0.385791 0.317567 0.148043 Ga\n0.682433 0.614209 0.851957 Ga\n0.182433 0.114209 0.648043 Ga\n0.885791 0.817567 0.351957 Ga\n0.562791 0.734501 0.148433 Ga\n0.265499 0.437209 0.851567 Ga\n0.765499 0.937209 0.648433 Ga\n0.062791 0.234501 0.351567 Ga\n0.437209 0.265499 0.851567 Ga\n0.734501 0.562791 0.148433 Ga\n0.234501 0.062791 0.351567 Ga\n0.937209 0.765499 0.648433 Ga\n0.492812 0.798429 0.144728 Ga\n0.201571 0.507188 0.855272 Ga\n0.701571 0.007188 0.644728 Ga\n0.992812 0.298429 0.355272 Ga\n0.507188 0.201571 0.855272 Ga\n0.798430 0.492812 0.144728 Ga\n0.298430 0.992812 0.355272 Ga\n0.007188 0.701571 0.644728 Ga\n0.457136 0.865067 0.839306 Ga\n0.134933 0.542864 0.160694 Ga\n0.634933 0.042864 0.339306 Ga\n0.957136 0.365067 0.660694 Ga\n0.542864 0.134933 0.160694 Ga\n0.865067 0.457136 0.839306 Ga\n0.365067 0.957136 0.660694 Ga\n0.042864 0.634933 0.339306 Ga\n0.939596 0.060404 0.000000 Rh\n0.439596 0.560404 0.500000 Rh\n0.060404 0.939596 0.000000 Rh\n0.560404 0.439596 0.500000 Rh\n0.818149 0.181851 0.000000 Rh\n0.318149 0.681851 0.500000 Rh\n0.181851 0.818149 0.000000 Rh\n0.681851 0.318149 0.500000 Rh\n",
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{
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"structure_string": "Sn2 Se2\n1.0\n4.321939 0.000000 0.000000\n0.000000 4.321939 0.000000\n0.000000 0.000000 12.082565\nSn Se\n2 2\ndirect\n0.500000 0.000000 0.386215 Sn\n0.000000 0.500000 0.613785 Sn\n0.500000 0.000000 0.611156 Se\n0.000000 0.500000 0.388844 Se\n",
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{
"id": "mp-582709",
"created_at": "2022-09-04T14:43:44.617085Z",
"structure_string": "Y26 Cd116\n1.0\n7.895366 -13.675175 0.000000\n7.895366 13.675175 0.000000\n0.000000 0.000000 15.567654\nY Cd\n26 116\ndirect\n0.412148 0.206074 0.552809 Y\n0.871338 0.742676 0.250000 Y\n0.206074 0.412148 0.052809 Y\n0.088834 0.544417 0.750000 Y\n0.793926 0.587852 0.947191 Y\n0.793926 0.206074 0.552809 Y\n0.911166 0.455583 0.250000 Y\n0.793926 0.206074 0.947191 Y\n0.793926 0.587852 0.552809 Y\n0.455583 0.911166 0.750000 Y\n0.128662 0.871338 0.750000 Y\n0.871338 0.128662 0.250000 Y\n0.587852 0.793926 0.052809 Y\n0.587852 0.793926 0.447191 Y\n0.206074 0.793926 0.447191 Y\n0.000000 0.000000 0.000000 Y\n0.455583 0.544417 0.750000 Y\n0.544417 0.088834 0.250000 Y\n0.128662 0.257324 0.750000 Y\n0.742676 0.871338 0.750000 Y\n0.206074 0.412148 0.447191 Y\n0.412148 0.206074 0.947191 Y\n0.000000 0.000000 0.500000 Y\n0.257324 0.128662 0.250000 Y\n0.206074 0.793926 0.052809 Y\n0.544417 0.455583 0.250000 Y\n0.907857 0.092143 0.655769 Cd\n0.000000 0.197466 0.000000 Cd\n0.635444 0.964118 0.601537 Cd\n0.364556 0.328674 0.398463 Cd\n0.671326 0.635444 0.101537 Cd\n0.600318 0.399682 0.051477 Cd\n0.635444 0.671326 0.898463 Cd\n0.964118 0.635444 0.101537 Cd\n0.200636 0.600318 0.948523 Cd\n0.092143 0.907857 0.344231 Cd\n0.559674 0.119348 0.647418 Cd\n0.815715 0.907857 0.344231 Cd\n0.733725 0.266275 0.750000 Cd\n0.440326 0.880652 0.352582 Cd\n0.328674 0.364556 0.898463 Cd\n0.035882 0.671326 0.898463 Cd\n0.531740 0.765870 0.841460 Cd\n0.802534 0.802534 0.000000 Cd\n0.364556 0.035882 0.398463 Cd\n0.000000 0.197466 0.500000 Cd\n0.920132 0.644950 0.750000 Cd\n0.197466 0.197466 0.500000 Cd\n0.671326 0.035882 0.101537 Cd\n0.600318 0.399682 0.448523 Cd\n0.765870 0.531740 0.341460 Cd\n0.765870 0.531740 0.158540 Cd\n0.964118 0.328674 0.101537 Cd\n0.666667 0.333333 0.596721 Cd\n0.275182 0.920132 0.250000 Cd\n0.468260 0.234130 0.341460 Cd\n0.035882 0.364556 0.601537 Cd\n0.333333 0.666667 0.750000 Cd\n0.724818 0.079868 0.750000 Cd\n0.035882 0.364556 0.898463 Cd\n0.802534 0.000000 0.500000 Cd\n0.600318 0.200636 0.448523 Cd\n0.671326 0.035882 0.398463 Cd\n0.355050 0.079868 0.750000 Cd\n0.920132 0.275182 0.750000 Cd\n0.000000 0.802534 0.000000 Cd\n0.440326 0.559674 0.147418 Cd\n0.119348 0.559674 0.352582 Cd\n0.500000 0.000000 0.500000 Cd\n0.907857 0.815715 0.844231 Cd\n0.092143 0.184285 0.155769 Cd\n0.035882 0.671326 0.601537 Cd\n0.328674 0.364556 0.601537 Cd\n0.559674 0.119348 0.852582 Cd\n0.200636 0.600318 0.551477 Cd\n0.635444 0.671326 0.601537 Cd\n0.440326 0.559674 0.352582 Cd\n0.000000 0.000000 0.250000 Cd\n0.600318 0.200636 0.051477 Cd\n0.799364 0.399682 0.448523 Cd\n0.733725 0.467450 0.750000 Cd\n0.399682 0.799364 0.948523 Cd\n0.666667 0.333333 0.903279 Cd\n0.234130 0.468260 0.841460 Cd\n0.765870 0.234130 0.158540 Cd\n0.275182 0.355050 0.250000 Cd\n0.399682 0.600318 0.551477 Cd\n0.364556 0.035882 0.101537 Cd\n0.765870 0.234130 0.341460 Cd\n0.815715 0.907857 0.155769 Cd\n0.328674 0.964118 0.898463 Cd\n0.880652 0.440326 0.852582 Cd\n0.907857 0.815715 0.655769 Cd\n0.119348 0.559674 0.147418 Cd\n0.964118 0.328674 0.398463 Cd\n0.644950 0.724818 0.250000 Cd\n0.559674 0.440326 0.852582 Cd\n0.468260 0.234130 0.158540 Cd\n0.802534 0.802534 0.500000 Cd\n0.000000 0.000000 0.750000 Cd\n0.184285 0.092143 0.655769 Cd\n0.197466 0.197466 0.000000 Cd\n0.197466 0.000000 0.500000 Cd\n0.079868 0.355050 0.250000 Cd\n0.671326 0.635444 0.398463 Cd\n0.531740 0.765870 0.658540 Cd\n0.799364 0.399682 0.051477 Cd\n0.364556 0.328674 0.101537 Cd\n0.234130 0.765870 0.841460 Cd\n0.666667 0.333333 0.250000 Cd\n0.440326 0.880652 0.147418 Cd\n0.500000 0.500000 0.000000 Cd\n0.000000 0.500000 0.500000 Cd\n0.234130 0.765870 0.658540 Cd\n0.333333 0.666667 0.403279 Cd\n0.197466 0.000000 0.000000 Cd\n0.079868 0.724818 0.250000 Cd\n0.000000 0.802534 0.500000 Cd\n0.635444 0.964118 0.898463 Cd\n0.500000 0.500000 0.500000 Cd\n0.184285 0.092143 0.844231 Cd\n0.532550 0.266275 0.750000 Cd\n0.092143 0.907857 0.155769 Cd\n0.907857 0.092143 0.844231 Cd\n0.559674 0.440326 0.647418 Cd\n0.355050 0.275182 0.750000 Cd\n0.266275 0.733725 0.250000 Cd\n0.964118 0.635444 0.398463 Cd\n0.333333 0.666667 0.096721 Cd\n0.266275 0.532550 0.250000 Cd\n0.802534 0.000000 0.000000 Cd\n0.644950 0.920132 0.250000 Cd\n0.500000 0.000000 0.000000 Cd\n0.880652 0.440326 0.647418 Cd\n0.328674 0.964118 0.601537 Cd\n0.000000 0.500000 0.000000 Cd\n0.092143 0.184285 0.344231 Cd\n0.399682 0.600318 0.948523 Cd\n0.234130 0.468260 0.658540 Cd\n0.724818 0.644950 0.750000 Cd\n0.399682 0.799364 0.551477 Cd\n0.467450 0.733725 0.250000 Cd\n",
"nsites": 142,
"nelements": 2,
"elements": [
"Y",
"Cd"
],
"chemical_system": "Cd-Y",
"density": 7.582874988528443,
"density_atomic": 0.042240594156958196,
"volume": 3361.6951379129373,
"volume_molar": 14.256761487830508,
"formula_full": "Y26 Cd116",
"formula_reduced": "Y13Cd58",
"formula_anonymous": "A13B58",
"energy": -303.92116917,
"energy_per_atom": -2.1402899237323942,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -303.92116917,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0367351,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:17.396000Z",
"spacegroup": 194
},
{
"id": "mp-973316",
"created_at": "2022-09-04T14:43:40.063256Z",
"structure_string": "Na2 Li6\n1.0\n3.245171 -5.620802 0.000000\n3.245171 5.620802 0.000000\n0.000000 0.000000 5.301354\nNa Li\n2 6\ndirect\n0.666667 0.333333 0.250000 Na\n0.333333 0.666667 0.750000 Na\n0.840349 0.159651 0.750000 Li\n0.319301 0.159651 0.750000 Li\n0.840349 0.680699 0.750000 Li\n0.159651 0.840349 0.250000 Li\n0.680699 0.840349 0.250000 Li\n0.159651 0.319301 0.250000 Li\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Na",
"Li"
],
"chemical_system": "Li-Na",
"density": 0.7523624696342363,
"density_atomic": 0.04136540803699096,
"volume": 193.39830983526167,
"volume_molar": 14.558398057175477,
"formula_full": "Na2 Li6",
"formula_reduced": "NaLi3",
"formula_anonymous": "AB3",
"energy": -13.70242311,
"energy_per_atom": -1.71280288875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.70242311,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0146541,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:14.079000Z",
"spacegroup": 194
}
]
}