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{
"id": "mp-36381",
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"structure_string": "Sn1 P2 S6\n1.0\n7.174183 -3.063584 0.000000\n7.174183 3.063584 0.000000\n5.865943 0.000000 5.142485\nSn P S\n1 2 6\ndirect\n0.333686 0.333686 0.333686 Sn\n0.720178 0.720178 0.720178 P\n0.612692 0.612692 0.612692 P\n0.731287 0.436377 0.074650 S\n0.074650 0.731287 0.436377 S\n0.436377 0.074650 0.731287 S\n0.276152 0.566239 0.914706 S\n0.914706 0.276152 0.566239 S\n0.566239 0.914706 0.276152 S\n",
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{
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"structure_string": "Na6 Lu2 Br12\n1.0\n7.702587 0.000000 0.000000\n0.000000 7.392309 0.000000\n0.000000 7.383338 10.816129\nNa Lu Br\n6 2 12\ndirect\n0.500000 0.500000 0.000000 Na\n0.000000 0.500000 0.500000 Na\n0.055773 0.731666 0.755194 Na\n0.944227 0.268334 0.244806 Na\n0.555773 0.268334 0.744806 Na\n0.444227 0.731666 0.255194 Na\n0.500000 0.000000 0.500000 Lu\n0.000000 0.000000 0.000000 Lu\n0.798380 0.751643 0.573520 Br\n0.201620 0.248357 0.426480 Br\n0.298380 0.248357 0.926480 Br\n0.701620 0.751643 0.073520 Br\n0.443138 0.886140 0.738258 Br\n0.556862 0.113860 0.261742 Br\n0.943138 0.113860 0.761742 Br\n0.056862 0.886140 0.238258 Br\n0.317838 0.635926 0.557700 Br\n0.682162 0.364074 0.442300 Br\n0.817838 0.364074 0.942300 Br\n0.182162 0.635926 0.057700 Br\n",
"nsites": 20,
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},
{
"id": "mp-1219898",
"created_at": "2022-09-04T14:42:23.492533Z",
"structure_string": "Pr1 Mn1 In1\n1.0\n2.419904 -4.191397 0.000000\n2.419904 4.191397 0.000000\n0.000000 0.000000 3.780278\nPr Mn In\n1 1 1\ndirect\n0.333333 0.666667 0.000000 Pr\n0.666667 0.333333 0.500000 Mn\n0.000000 0.000000 0.500000 In\n",
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"spacegroup": 187
},
{
"id": "mp-756283",
"created_at": "2022-09-04T14:42:23.054516Z",
"structure_string": "Fe8 O2 F14\n1.0\n3.420929 4.696468 0.000000\n-3.420929 4.696468 0.000000\n0.000000 0.808870 9.339734\nFe O F\n8 2 14\ndirect\n0.643485 0.127109 0.364873 Fe\n0.356515 0.872891 0.635127 Fe\n0.229541 0.770459 0.250000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.127109 0.643485 0.864873 Fe\n0.872891 0.356515 0.135127 Fe\n0.770459 0.229541 0.750000 Fe\n0.945486 0.054514 0.250000 O\n0.054514 0.945486 0.750000 O\n0.691085 0.808283 0.501882 F\n0.534140 0.465860 0.250000 F\n0.308915 0.191717 0.498118 F\n0.715617 0.236492 0.980908 F\n0.479836 0.981721 0.226200 F\n0.236492 0.715617 0.480908 F\n0.981721 0.479836 0.726200 F\n0.284383 0.763508 0.019092 F\n0.520164 0.018279 0.773800 F\n0.018279 0.520164 0.273800 F\n0.763508 0.284383 0.519092 F\n0.191717 0.308915 0.998118 F\n0.465860 0.534140 0.750000 F\n0.808283 0.691085 0.001882 F\n",
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"formula_full": "Fe8 O2 F14",
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"spacegroup": 15
},
{
"id": "mp-1213581",
"created_at": "2022-09-04T14:42:23.056006Z",
"structure_string": "Ho8 Fe2\n1.0\n0.000000 5.192361 5.192361\n5.192361 0.000000 5.192361\n5.192361 5.192361 0.000000\nHo Fe\n8 2\ndirect\n0.384892 0.384892 0.384892 Ho\n0.384892 0.384892 0.845325 Ho\n0.384892 0.845325 0.384892 Ho\n0.865108 0.865108 0.404675 Ho\n0.865108 0.865108 0.865108 Ho\n0.845325 0.384892 0.384892 Ho\n0.865108 0.404675 0.865108 Ho\n0.404675 0.865108 0.865108 Ho\n0.000000 0.000000 0.000000 Fe\n0.250000 0.250000 0.250000 Fe\n",
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"density": 8.487979589702784,
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"volume": 279.9784684032779,
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"formula_full": "Ho8 Fe2",
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"energy": -49.34654571,
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"updated_at": "2021-11-28T01:35:46.109000Z",
"spacegroup": 227
},
{
"id": "mp-769122",
"created_at": "2022-09-04T14:42:23.056620Z",
"structure_string": "Li8 Sb4 H12 O6 F20\n1.0\n16.676074 0.000000 0.000000\n0.000000 5.675247 0.000000\n0.000000 0.003509 5.684596\nLi Sb H O F\n8 4 12 6 20\ndirect\n0.000318 0.751567 0.247732 Li\n0.499682 0.751567 0.247732 Li\n0.388743 0.745033 0.748936 Li\n0.111257 0.745033 0.748936 Li\n0.611257 0.254967 0.251064 Li\n0.888743 0.254967 0.251064 Li\n0.999682 0.248433 0.752268 Li\n0.500318 0.248433 0.752268 Li\n0.628892 0.740749 0.740316 Sb\n0.871108 0.740749 0.740316 Sb\n0.371108 0.259251 0.259684 Sb\n0.128892 0.259251 0.259684 Sb\n0.796245 0.866660 0.220907 H\n0.703755 0.866660 0.220907 H\n0.296365 0.791151 0.144947 H\n0.203635 0.791151 0.144947 H\n0.250000 0.732340 0.543296 H\n0.250000 0.534117 0.738392 H\n0.750000 0.465883 0.261608 H\n0.750000 0.267660 0.456704 H\n0.796365 0.208849 0.855053 H\n0.703635 0.208849 0.855053 H\n0.296245 0.133340 0.779093 H\n0.203755 0.133340 0.779093 H\n0.750000 0.770538 0.268700 O\n0.250000 0.747021 0.242860 O\n0.250000 0.708647 0.715772 O\n0.750000 0.291353 0.284228 O\n0.750000 0.252979 0.757140 O\n0.250000 0.229462 0.731300 O\n0.867156 0.013311 0.003904 F\n0.632844 0.013311 0.003904 F\n0.901603 0.993708 0.485068 F\n0.598397 0.993708 0.485068 F\n0.512821 0.818707 0.806531 F\n0.987179 0.818707 0.806531 F\n0.921672 0.499558 0.502275 F\n0.578328 0.499558 0.502275 F\n0.906601 0.492524 0.997521 F\n0.593399 0.492524 0.997521 F\n0.406601 0.507476 0.002479 F\n0.093399 0.507476 0.002479 F\n0.421672 0.500442 0.497725 F\n0.078328 0.500442 0.497725 F\n0.012821 0.181293 0.193469 F\n0.487179 0.181293 0.193469 F\n0.401603 0.006292 0.514932 F\n0.098397 0.006292 0.514932 F\n0.367156 0.986689 0.996096 F\n0.132844 0.986689 0.996096 F\n",
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"formula_full": "Li8 Sb4 H12 O6 F20",
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{
"id": "mp-1206401",
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"structure_string": "La1 Rh3 C1\n1.0\n4.266945 0.000000 0.000000\n0.000000 4.266945 0.000000\n0.000000 0.000000 4.266945\nLa Rh C\n1 3 1\ndirect\n0.500000 0.500000 0.500000 La\n0.500000 0.000000 0.000000 Rh\n0.000000 0.500000 0.000000 Rh\n0.000000 0.000000 0.500000 Rh\n0.000000 0.000000 0.000000 C\n",
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{
"id": "mp-1219919",
"created_at": "2022-09-04T14:42:23.065661Z",
"structure_string": "Pr2 Cd1 Sb4\n1.0\n4.404663 0.000000 0.000000\n0.000000 4.404663 0.000000\n0.000000 0.000000 10.862510\nPr Cd Sb\n2 1 4\ndirect\n0.500000 0.000000 0.764366 Pr\n0.000000 0.500000 0.235634 Pr\n0.500000 0.500000 0.500000 Cd\n0.500000 0.500000 0.000000 Sb\n0.000000 0.000000 0.000000 Sb\n0.500000 0.000000 0.328235 Sb\n0.000000 0.500000 0.671765 Sb\n",
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{
"id": "mp-758878",
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"structure_string": "Li3 Fe8 O3 F13\n1.0\n3.125663 5.483190 0.000000\n-3.125663 5.483190 0.000000\n0.000000 3.712720 9.769048\nLi Fe O F\n3 8 3 13\ndirect\n0.009231 0.009231 0.989450 Li\n0.186105 0.186105 0.429980 Li\n0.806814 0.806814 0.571841 Li\n0.518745 0.001447 0.991567 Fe\n0.001447 0.518745 0.991567 Fe\n0.262539 0.741730 0.249724 Fe\n0.744497 0.744497 0.265578 Fe\n0.741730 0.262539 0.249724 Fe\n0.239295 0.751515 0.752803 Fe\n0.751515 0.239295 0.752803 Fe\n0.263711 0.263711 0.733682 Fe\n0.643786 0.643786 0.123519 O\n0.896222 0.896222 0.877509 O\n0.360007 0.360007 0.880771 O\n0.101151 0.665826 0.134591 F\n0.117050 0.117050 0.121570 F\n0.665826 0.101151 0.134591 F\n0.370587 0.871522 0.365008 F\n0.881671 0.881671 0.367728 F\n0.378682 0.378682 0.363171 F\n0.871522 0.370587 0.365008 F\n0.615848 0.615848 0.650798 F\n0.117294 0.631765 0.630440 F\n0.126224 0.126224 0.627014 F\n0.631765 0.117294 0.630440 F\n0.345751 0.914398 0.870515 F\n0.914398 0.345751 0.870515 F\n",
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{
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"structure_string": "Cs4 K2 Si2 F14\n1.0\n5.784558 -5.861940 0.000000\n5.784558 5.861940 0.000000\n0.000000 0.000000 6.067464\nCs K Si F\n4 2 2 14\ndirect\n0.000000 0.500000 0.000000 Cs\n0.500000 0.000000 0.000000 Cs\n0.694373 0.305627 0.500000 Cs\n0.305627 0.694373 0.500000 Cs\n0.195644 0.195644 0.500000 K\n0.804356 0.804356 0.500000 K\n0.000000 0.000000 0.000000 Si\n0.500000 0.500000 0.000000 Si\n0.897060 0.102940 0.796492 F\n0.102940 0.897060 0.796492 F\n0.394219 0.394219 0.798009 F\n0.605781 0.605781 0.798009 F\n0.102940 0.897060 0.203508 F\n0.897060 0.102940 0.203508 F\n0.605781 0.605781 0.201991 F\n0.394219 0.394219 0.201991 F\n0.646604 0.353396 0.000000 F\n0.353396 0.646604 0.000000 F\n0.148635 0.148635 0.000000 F\n0.851365 0.851365 0.000000 F\n0.000000 0.500000 0.500000 F\n0.500000 0.000000 0.500000 F\n",
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{
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"created_at": "2022-09-04T14:42:23.070136Z",
"structure_string": "Li10 V6 P16 O58\n1.0\n9.779379 0.000000 0.000000\n4.889256 8.490511 0.000000\n0.052105 0.034237 13.985603\nLi V P O\n10 6 16 58\ndirect\n0.226134 0.095345 0.555270 Li\n0.093969 0.675395 0.559833 Li\n0.234875 0.661533 0.060970 Li\n0.667030 0.095899 0.061241 Li\n0.320864 0.774105 0.438174 Li\n0.687054 0.226350 0.559294 Li\n0.330761 0.906272 0.940637 Li\n0.765624 0.336704 0.942447 Li\n0.771310 0.906666 0.439063 Li\n0.000223 0.998622 0.004464 Li\n0.432938 0.565928 0.252437 V\n0.568805 0.432432 0.747277 V\n0.433467 0.003245 0.750269 V\n0.567016 0.999532 0.248444 V\n0.002377 0.429385 0.247432 V\n0.995343 0.566268 0.756129 V\n0.082518 0.224264 0.843541 P\n0.228993 0.089151 0.338298 P\n0.084825 0.680974 0.343933 P\n0.332387 0.335747 0.127143 P\n0.330655 0.336011 0.629474 P\n0.228175 0.683688 0.840830 P\n0.319471 0.770088 0.657704 P\n0.685386 0.088745 0.843532 P\n0.314930 0.910045 0.156179 P\n0.681005 0.229721 0.343205 P\n0.773105 0.314473 0.159961 P\n0.669654 0.666803 0.370322 P\n0.664409 0.665332 0.872617 P\n0.917060 0.315140 0.655365 P\n0.770429 0.910874 0.660536 P\n0.916877 0.773959 0.158242 P\n0.009659 0.235117 0.568602 O\n0.084127 0.256060 0.334878 O\n0.226969 0.982989 0.065531 O\n0.252044 0.084532 0.841909 O\n0.084305 0.382697 0.829834 O\n0.186930 0.331167 0.175550 O\n0.094990 0.522224 0.323479 O\n0.008757 0.787085 0.075876 O\n0.083439 0.658630 0.834466 O\n0.326982 0.185731 0.670055 O\n0.380862 0.097046 0.321390 O\n0.183598 0.485633 0.674151 O\n0.326026 0.338753 0.020550 O\n0.325810 0.340943 0.522793 O\n0.322369 0.489800 0.167302 O\n0.527954 0.091258 0.830740 O\n0.487264 0.189424 0.165516 O\n0.250314 0.664982 0.343792 O\n0.207985 0.793110 0.748852 O\n0.243942 0.754737 0.567945 O\n0.220467 0.774164 0.929822 O\n0.381127 0.528285 0.828987 O\n0.486290 0.326576 0.667875 O\n0.340363 0.740116 0.164216 O\n0.520275 0.379958 0.321816 O\n0.661859 0.081951 0.339414 O\n0.206687 0.998790 0.248775 O\n0.240071 0.001041 0.429107 O\n0.760403 0.998190 0.569897 O\n0.337141 0.917260 0.657124 O\n0.479842 0.619918 0.677052 O\n0.660278 0.258378 0.835943 O\n0.514551 0.672127 0.333522 O\n0.619837 0.470396 0.169982 O\n0.780936 0.222825 0.070783 O\n0.752438 0.240675 0.434085 O\n0.792586 0.206379 0.251843 O\n0.749092 0.337034 0.656624 O\n0.511135 0.813192 0.833075 O\n0.471047 0.908064 0.169028 O\n0.676718 0.510827 0.832726 O\n0.671848 0.663119 0.978998 O\n0.675306 0.665178 0.476910 O\n0.815424 0.522979 0.320151 O\n0.622039 0.898151 0.678177 O\n0.673343 0.816119 0.330453 O\n0.917451 0.339303 0.164495 O\n0.000924 0.206647 0.748311 O\n0.991689 0.219133 0.928117 O\n0.908561 0.475337 0.677728 O\n0.811676 0.670446 0.824917 O\n0.918143 0.616960 0.168686 O\n0.745523 0.915580 0.158354 O\n0.770639 0.015327 0.934708 O\n0.793983 0.999032 0.751176 O\n0.919077 0.743849 0.661811 O\n0.997077 0.755575 0.435267 O\n0.991521 0.796698 0.256472 O\n",
"nsites": 90,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.5719258558424776,
"density_atomic": 0.07750258835222185,
"volume": 1161.2515389935345,
"volume_molar": 7.770244695095215,
"formula_full": "Li10 V6 P16 O58",
"formula_reduced": "Li5V3P8O29",
"formula_anonymous": "A3B5C8D29",
"energy": -682.74561108,
"energy_per_atom": -7.586062345333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -632.69961108,
"band_gap": 0.9372,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0005475,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:41.508000Z",
"spacegroup": 1
},
{
"id": "mp-1022642",
"created_at": "2022-09-04T14:42:21.836574Z",
"structure_string": "Mg12 Zn2 Sb2\n1.0\n5.295008 0.000000 0.000000\n0.000000 6.149610 0.000000\n0.000000 0.000000 10.866868\nMg Zn Sb\n12 2 2\ndirect\n0.000000 0.249675 0.084388 Mg\n0.000000 0.750325 0.084388 Mg\n0.000000 0.000000 0.332443 Mg\n0.500000 0.745579 0.411096 Mg\n0.500000 0.254421 0.411096 Mg\n0.500000 0.000000 0.165941 Mg\n0.000000 0.749675 0.584388 Mg\n0.000000 0.250325 0.584388 Mg\n0.000000 0.500000 0.832443 Mg\n0.500000 0.245579 0.911096 Mg\n0.500000 0.754421 0.911096 Mg\n0.500000 0.500000 0.665941 Mg\n0.000000 0.500000 0.349132 Zn\n0.000000 0.000000 0.849132 Zn\n0.500000 0.500000 0.161516 Sb\n0.500000 0.000000 0.661516 Sb\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Zn",
"Sb"
],
"chemical_system": "Mg-Sb-Zn",
"density": 3.125384369533515,
"density_atomic": 0.045216963676020634,
"volume": 353.8495002592376,
"volume_molar": 13.318321865104908,
"formula_full": "Mg12 Zn2 Sb2",
"formula_reduced": "Mg6ZnSb",
"formula_anonymous": "ABC6",
"energy": -31.15017459,
"energy_per_atom": -1.946885911875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.76617459,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0021307,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.847000Z",
"spacegroup": 38
}
]
}