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{
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{
"id": "mp-1222729",
"created_at": "2022-09-04T14:47:18.047538Z",
"structure_string": "La1 Tb1 C4\n1.0\n1.893833 3.754371 0.000000\n-1.893833 3.754371 0.000000\n0.000000 3.479023 6.541968\nLa Tb C\n1 1 4\ndirect\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 Tb\n0.192243 0.192243 0.217904 C\n0.703466 0.703466 0.682723 C\n0.807757 0.807757 0.782096 C\n0.296534 0.296534 0.317277 C\n",
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{
"id": "mp-979273",
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"structure_string": "Te1 Pd3\n1.0\n-2.109474 2.109474 3.869305\n2.109474 -2.109474 3.869305\n2.109474 2.109474 -3.869305\nTe Pd\n1 3\ndirect\n0.000000 0.000000 0.000000 Te\n0.750000 0.250000 0.500000 Pd\n0.250000 0.750000 0.500000 Pd\n0.500000 0.500000 0.000000 Pd\n",
"nsites": 4,
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"elements": [
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"spacegroup": 139
},
{
"id": "mp-1186775",
"created_at": "2022-09-04T14:44:05.868327Z",
"structure_string": "Sr1 Yb1\n1.0\n2.067619 -3.581222 0.000000\n2.067619 3.581222 0.000000\n0.000000 0.000000 6.534520\nSr Yb\n1 1\ndirect\n0.333333 0.666667 0.500000 Sr\n0.000000 0.000000 0.000000 Yb\n",
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"volume": 96.77104822241886,
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"formula_full": "Sr1 Yb1",
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"updated_at": "2021-11-28T01:36:29.004000Z",
"spacegroup": 187
},
{
"id": "mp-676988",
"created_at": "2022-09-04T14:40:18.393524Z",
"structure_string": "Na6 Ho2 Ti4 Nb4 O24\n1.0\n5.458654 0.000000 0.000000\n0.000000 5.637781 0.000000\n0.000000 0.000000 15.438893\nNa Ho Ti Nb O\n6 2 4 4 24\ndirect\n0.757397 0.963191 0.248137 Na\n0.757397 0.963191 0.751863 Na\n0.242603 0.463191 0.751863 Na\n0.242603 0.463191 0.248137 Na\n0.260096 0.521110 0.500000 Na\n0.739904 0.021110 0.500000 Na\n0.263788 0.568680 0.000000 Ho\n0.736212 0.068680 0.000000 Ho\n0.763600 0.529117 0.873226 Ti\n0.763600 0.529117 0.126774 Ti\n0.236400 0.029117 0.126774 Ti\n0.236400 0.029117 0.873226 Ti\n0.747596 0.480798 0.372485 Nb\n0.747596 0.480798 0.627515 Nb\n0.252404 0.980798 0.627515 Nb\n0.252404 0.980798 0.372485 Nb\n0.852613 0.461182 0.000000 O\n0.833762 0.490408 0.500000 O\n0.966214 0.221620 0.350313 O\n0.948043 0.194279 0.137647 O\n0.966214 0.221620 0.649687 O\n0.948043 0.194279 0.862353 O\n0.051957 0.694279 0.137647 O\n0.033786 0.721620 0.350313 O\n0.033786 0.721620 0.649687 O\n0.051957 0.694279 0.862353 O\n0.147387 0.961182 0.000000 O\n0.166238 0.990408 0.500000 O\n0.330143 0.022757 0.245474 O\n0.330143 0.022757 0.754526 O\n0.464602 0.286382 0.395027 O\n0.450756 0.281188 0.908604 O\n0.450756 0.281188 0.091396 O\n0.464602 0.286382 0.604973 O\n0.549244 0.781188 0.908604 O\n0.549244 0.781188 0.091396 O\n0.535398 0.786382 0.395027 O\n0.535398 0.786382 0.604973 O\n0.669857 0.522757 0.245474 O\n0.669857 0.522757 0.754526 O\n",
"nsites": 40,
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"elements": [
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],
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"density": 4.944908733761279,
"density_atomic": 0.08418797534040422,
"volume": 475.1272356683325,
"volume_molar": 7.153207730260977,
"formula_full": "Na6 Ho2 Ti4 Nb4 O24",
"formula_reduced": "Na3HoTi2Nb2O12",
"formula_anonymous": "AB2C2D3E12",
"energy": -333.52246084,
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"updated_at": "2021-11-28T01:35:03.949000Z",
"spacegroup": 26
},
{
"id": "mp-1228292",
"created_at": "2022-09-04T14:46:08.198495Z",
"structure_string": "Ba8 P8 H8 O32\n1.0\n11.590218 7.160527 0.000000\n-11.590218 7.160527 0.000000\n0.000000 0.203327 4.728282\nBa P H O\n8 8 8 32\ndirect\n0.323222 0.563218 0.892716 Ba\n0.076939 0.819442 0.067252 Ba\n0.819442 0.076939 0.067252 Ba\n0.563218 0.323222 0.892716 Ba\n0.659367 0.659367 0.395273 Ba\n0.149998 0.149998 0.611850 Ba\n0.430206 0.945263 0.541569 Ba\n0.945263 0.430206 0.541569 Ba\n0.169334 0.671566 0.498736 P\n0.671566 0.169334 0.498736 P\n0.562702 0.813204 0.986261 P\n0.316358 0.071951 0.028363 P\n0.071951 0.316358 0.028363 P\n0.813204 0.562702 0.986261 P\n0.419119 0.419119 0.474290 P\n0.918432 0.918432 0.513945 P\n0.339839 0.339839 0.091333 H\n0.841593 0.841593 0.918459 H\n0.629934 0.885105 0.550908 H\n0.385179 0.141938 0.449857 H\n0.141938 0.385179 0.449857 H\n0.885105 0.629934 0.550908 H\n0.337588 0.739674 0.237067 H\n0.739674 0.337588 0.237067 H\n0.626472 0.911153 0.751591 O\n0.411161 0.142303 0.242641 O\n0.142303 0.411161 0.242641 O\n0.911153 0.626472 0.751591 O\n0.081668 0.634567 0.275663 O\n0.142359 0.582189 0.730386 O\n0.582189 0.142359 0.730386 O\n0.634567 0.081668 0.275663 O\n0.632603 0.848131 0.250760 O\n0.353807 0.141116 0.747293 O\n0.141116 0.353807 0.747293 O\n0.848131 0.632603 0.250760 O\n0.286526 0.678081 0.367963 O\n0.196858 0.787923 0.593871 O\n0.787923 0.196858 0.593871 O\n0.678081 0.286526 0.367963 O\n0.324139 0.324139 0.302237 O\n0.823371 0.823371 0.713049 O\n0.419795 0.529736 0.396400 O\n0.028663 0.918369 0.581379 O\n0.918369 0.028663 0.581379 O\n0.529736 0.419795 0.396400 O\n0.556173 0.704881 0.878916 O\n0.204493 0.061883 0.129837 O\n0.061883 0.204493 0.129837 O\n0.704881 0.556173 0.878916 O\n0.386239 0.386239 0.787753 O\n0.884583 0.884583 0.210880 O\n0.447391 0.808692 0.026245 O\n0.316475 0.959573 0.014792 O\n0.959573 0.316475 0.014792 O\n0.808692 0.447391 0.026245 O\n",
"nsites": 56,
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"elements": [
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"P",
"H",
"O"
],
"chemical_system": "Ba-H-O-P",
"density": 3.949076956381427,
"density_atomic": 0.07135395818898153,
"volume": 784.8198112805957,
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"formula_full": "Ba8 P8 H8 O32",
"formula_reduced": "BaPHO4",
"formula_anonymous": "ABCD4",
"energy": -399.78753556,
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"updated_at": "2021-11-28T01:37:16.746000Z",
"spacegroup": 8
},
{
"id": "mp-1105057",
"created_at": "2022-09-04T14:45:09.342518Z",
"structure_string": "Yb6 Pd8\n1.0\n4.195674 -6.449144 0.000000\n4.195674 6.449144 0.000000\n-5.717268 0.000000 5.148591\nYb Pd\n6 8\ndirect\n0.266976 0.398091 0.012256 Yb\n0.398091 0.012256 0.266976 Yb\n0.012256 0.266976 0.398091 Yb\n0.733024 0.601909 0.987744 Yb\n0.601909 0.987744 0.733024 Yb\n0.987744 0.733024 0.601909 Yb\n0.000000 0.000000 0.000000 Pd\n0.500000 0.500000 0.500000 Pd\n0.549625 0.238860 0.078438 Pd\n0.238860 0.078438 0.549625 Pd\n0.078438 0.549625 0.238860 Pd\n0.450375 0.761140 0.921562 Pd\n0.761140 0.921562 0.450375 Pd\n0.921562 0.450375 0.761140 Pd\n",
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"elements": [
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],
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"density": 11.261513923560958,
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"volume": 278.6263589021238,
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"formula_full": "Yb6 Pd8",
"formula_reduced": "Yb3Pd4",
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"updated_at": "2021-11-28T01:36:49.728000Z",
"spacegroup": 148
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{
"id": "mp-1095586",
"created_at": "2022-09-04T14:39:08.412457Z",
"structure_string": "Li2 Ga2 H8\n1.0\n3.232627 -3.498538 0.000000\n3.232627 3.498538 0.000000\n0.000000 0.000000 6.134912\nLi Ga H\n2 2 8\ndirect\n0.576637 0.423363 0.750000 Li\n0.423363 0.576637 0.250000 Li\n0.179704 0.820296 0.750000 Ga\n0.820296 0.179704 0.250000 Ga\n0.327148 0.672852 0.546899 H\n0.672852 0.327148 0.453101 H\n0.327148 0.672852 0.953101 H\n0.672852 0.327148 0.046899 H\n0.849494 0.748655 0.750000 H\n0.748655 0.849494 0.250000 H\n0.150506 0.251345 0.250000 H\n0.251345 0.150506 0.750000 H\n",
"nsites": 12,
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"formula_full": "Li2 Ga2 H8",
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{
"id": "mp-1186411",
"created_at": "2022-09-04T14:43:15.284759Z",
"structure_string": "Pa1 Ta1\n1.0\n1.536774 -2.661770 0.000000\n1.536774 2.661770 0.000000\n0.000000 0.000000 5.364617\nPa Ta\n1 1\ndirect\n0.333333 0.666667 0.500000 Pa\n0.000000 0.000000 0.000000 Ta\n",
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{
"id": "mp-733454",
"created_at": "2022-09-04T14:44:16.563412Z",
"structure_string": "Pb2 C4 S4 Br4 N8\n1.0\n13.798658 0.000000 0.000000\n0.000000 4.232454 0.000000\n0.000000 0.344856 10.081028\nPb C S Br N\n2 4 4 4 8\ndirect\n0.092544 0.832556 0.227190 Pb\n0.592544 0.167444 0.772810 Pb\n0.380517 0.111460 0.228985 C\n0.880517 0.888540 0.771015 C\n0.810920 0.063636 0.311702 C\n0.310920 0.936364 0.688298 C\n0.296468 0.162139 0.334401 S\n0.796468 0.837861 0.665599 S\n0.952001 0.319767 0.196353 S\n0.452001 0.680233 0.803647 S\n0.150747 0.457246 0.018597 Br\n0.650747 0.542754 0.981403 Br\n0.125700 0.611896 0.475893 Br\n0.625700 0.388104 0.524107 Br\n0.478604 0.063481 0.198718 N\n0.978604 0.936519 0.801282 N\n0.417739 0.078035 0.100881 N\n0.917739 0.921965 0.899119 N\n0.745078 0.887562 0.304823 N\n0.245078 0.112438 0.695177 N\n0.883083 0.263929 0.324852 N\n0.383083 0.736071 0.675148 N\n",
"nsites": 22,
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],
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"formula_full": "Pb2 C4 S4 Br4 N8",
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{
"id": "mp-768979",
"created_at": "2022-09-04T14:40:17.410782Z",
"structure_string": "Ba12 Y8 Cl48\n1.0\n12.383275 0.000000 0.000000\n0.000000 12.900621 0.000000\n0.000000 12.806456 13.140432\nBa Y Cl\n12 8 48\ndirect\n0.217313 0.225170 0.798965 Ba\n0.611237 0.322541 0.690374 Ba\n0.991718 0.674556 0.518556 Ba\n0.491718 0.325444 0.981444 Ba\n0.111237 0.677459 0.809626 Ba\n0.717313 0.774830 0.701035 Ba\n0.282687 0.225170 0.298965 Ba\n0.888763 0.322541 0.190374 Ba\n0.508282 0.674556 0.018556 Ba\n0.008282 0.325444 0.481444 Ba\n0.388763 0.677459 0.309626 Ba\n0.782687 0.774830 0.201035 Ba\n0.852928 0.266510 0.925408 Y\n0.165191 0.043194 0.147565 Y\n0.352928 0.733490 0.574592 Y\n0.665191 0.956806 0.352435 Y\n0.334809 0.043194 0.647565 Y\n0.647072 0.266510 0.425408 Y\n0.834809 0.956806 0.852435 Y\n0.147072 0.733490 0.074592 Y\n0.755985 0.097455 0.902039 Cl\n0.138228 0.429153 0.570976 Cl\n0.452372 0.245811 0.850119 Cl\n0.428970 0.580959 0.540296 Cl\n0.118174 0.780298 0.316001 Cl\n0.608389 0.799571 0.317753 Cl\n0.974666 0.036098 0.075606 Cl\n0.982885 0.358986 0.779342 Cl\n0.702547 0.119449 0.067246 Cl\n0.367144 0.013887 0.203622 Cl\n0.225317 0.279314 0.959876 Cl\n0.704320 0.447428 0.796221 Cl\n0.204320 0.552572 0.703779 Cl\n0.725317 0.720686 0.540124 Cl\n0.867144 0.986113 0.296378 Cl\n0.202547 0.880551 0.432754 Cl\n0.482885 0.641014 0.720658 Cl\n0.474666 0.963902 0.424394 Cl\n0.108389 0.200429 0.182247 Cl\n0.928970 0.419041 0.959704 Cl\n0.618174 0.219702 0.183999 Cl\n0.952372 0.754189 0.649881 Cl\n0.638228 0.570847 0.929024 Cl\n0.255985 0.902545 0.597961 Cl\n0.744015 0.097455 0.402039 Cl\n0.361772 0.429153 0.070976 Cl\n0.047628 0.245811 0.350119 Cl\n0.381826 0.780298 0.816001 Cl\n0.071030 0.580959 0.040296 Cl\n0.891611 0.799571 0.817753 Cl\n0.525334 0.036098 0.575606 Cl\n0.517115 0.358986 0.279342 Cl\n0.797453 0.119449 0.567246 Cl\n0.132856 0.013887 0.703622 Cl\n0.274683 0.279314 0.459876 Cl\n0.795680 0.447428 0.296221 Cl\n0.295680 0.552572 0.203779 Cl\n0.774683 0.720686 0.040124 Cl\n0.632856 0.986113 0.796378 Cl\n0.297453 0.880551 0.932754 Cl\n0.017115 0.641014 0.220658 Cl\n0.025334 0.963902 0.924394 Cl\n0.391611 0.200429 0.682247 Cl\n0.881826 0.219702 0.683999 Cl\n0.571030 0.419041 0.459704 Cl\n0.547628 0.754189 0.149881 Cl\n0.861772 0.570847 0.429024 Cl\n0.244015 0.902545 0.097961 Cl\n",
"nsites": 68,
"nelements": 3,
"elements": [
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"Y",
"Cl"
],
"chemical_system": "Ba-Cl-Y",
"density": 3.212308138956107,
"density_atomic": 0.032393146522309,
"volume": 2099.2094717680093,
"volume_molar": 18.59078665251794,
"formula_full": "Ba12 Y8 Cl48",
"formula_reduced": "Ba3Y2Cl12",
"formula_anonymous": "A2B3C12",
"energy": -354.2453889,
"energy_per_atom": -5.2094910132352945,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -324.7733889,
"band_gap": 4.1287,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001652,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.019000Z",
"spacegroup": 14
},
{
"id": "mp-630760",
"created_at": "2022-09-04T14:47:27.693242Z",
"structure_string": "K2 Hg2 C6 S6 N6\n1.0\n4.170100 0.000000 0.000000\n0.000000 11.398816 0.000000\n0.000000 4.951905 10.331929\nK Hg C S N\n2 2 6 6 6\ndirect\n0.250000 0.719475 0.400529 K\n0.750000 0.280525 0.599471 K\n0.750000 0.735399 0.850448 Hg\n0.250000 0.264601 0.149552 Hg\n0.750000 0.542210 0.716970 C\n0.250000 0.972819 0.638027 C\n0.750000 0.027181 0.361973 C\n0.250000 0.202841 0.906260 C\n0.250000 0.457790 0.283030 C\n0.750000 0.797159 0.093740 C\n0.250000 0.816996 0.668835 S\n0.750000 0.900028 0.937732 S\n0.750000 0.503649 0.874595 S\n0.250000 0.099972 0.062268 S\n0.750000 0.183004 0.331165 S\n0.250000 0.496351 0.125405 S\n0.750000 0.915914 0.383712 N\n0.750000 0.729100 0.205733 N\n0.750000 0.568304 0.605350 N\n0.250000 0.270900 0.794267 N\n0.250000 0.084086 0.616288 N\n0.250000 0.431696 0.394650 N\n",
"nsites": 22,
"nelements": 5,
"elements": [
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"C",
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],
"chemical_system": "C-Hg-K-N-S",
"density": 2.799136911196693,
"density_atomic": 0.04479556873164975,
"volume": 491.12000635134643,
"volume_molar": 13.443608219545009,
"formula_full": "K2 Hg2 C6 S6 N6",
"formula_reduced": "KHgC3(SN)3",
"formula_anonymous": "ABC3D3E3",
"energy": -137.80056266,
"energy_per_atom": -6.263661939090909,
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"band_gap": 1.6838,
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"updated_at": "2021-11-28T01:38:11.768000Z",
"spacegroup": 11
},
{
"id": "mp-865103",
"created_at": "2022-09-04T14:43:13.909436Z",
"structure_string": "Dy2 Ga6\n1.0\n3.134669 -5.429407 0.000000\n3.134669 5.429407 0.000000\n0.000000 0.000000 4.581081\nDy Ga\n2 6\ndirect\n0.333333 0.666667 0.750000 Dy\n0.666667 0.333333 0.250000 Dy\n0.148715 0.297429 0.250000 Ga\n0.702571 0.851285 0.250000 Ga\n0.148715 0.851285 0.250000 Ga\n0.851285 0.702571 0.750000 Ga\n0.297429 0.148715 0.750000 Ga\n0.851285 0.148715 0.750000 Ga\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "Dy-Ga",
"density": 7.9157738536470195,
"density_atomic": 0.05130361088760558,
"volume": 155.9344432407723,
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"formula_full": "Dy2 Ga6",
"formula_reduced": "DyGa3",
"formula_anonymous": "AB3",
"energy": -31.63168838,
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"updated_at": "2021-11-28T01:36:05.899000Z",
"spacegroup": 194
}
]
}