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{
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"results": [
{
"id": "mp-541240",
"created_at": "2022-09-04T14:40:17.100514Z",
"structure_string": "Sb12 O8 F20\n1.0\n6.087159 0.000000 0.000000\n0.000000 9.355135 0.000000\n0.000000 4.363655 12.733931\nSb O F\n12 8 20\ndirect\n0.944097 0.750000 0.000000 Sb\n0.055903 0.250000 0.000000 Sb\n0.566632 0.884711 0.208768 Sb\n0.566632 0.615289 0.791232 Sb\n0.433368 0.115289 0.791232 Sb\n0.433368 0.384711 0.208768 Sb\n0.624230 0.750000 0.500000 Sb\n0.375770 0.250000 0.500000 Sb\n0.956754 0.588374 0.362479 Sb\n0.956754 0.911626 0.637521 Sb\n0.043246 0.411626 0.637521 Sb\n0.043246 0.088374 0.362479 Sb\n0.739550 0.780989 0.339002 O\n0.739550 0.719011 0.660998 O\n0.260450 0.219011 0.660998 O\n0.260450 0.280989 0.339002 O\n0.839005 0.921250 0.492046 O\n0.839005 0.578750 0.507954 O\n0.160995 0.078750 0.507954 O\n0.160995 0.421250 0.492046 O\n0.197222 0.733115 0.359991 F\n0.197222 0.766885 0.640009 F\n0.802778 0.266885 0.640009 F\n0.802778 0.233115 0.359991 F\n0.727269 0.914814 0.957182 F\n0.727269 0.585186 0.042818 F\n0.272731 0.085186 0.042818 F\n0.272731 0.414814 0.957182 F\n0.549198 0.508894 0.295756 F\n0.549198 0.991106 0.704244 F\n0.450802 0.491106 0.704244 F\n0.450802 0.008894 0.295756 F\n0.862290 0.768922 0.149719 F\n0.862290 0.731078 0.850281 F\n0.137710 0.231078 0.850281 F\n0.137710 0.268922 0.149719 F\n0.225531 0.945214 0.843831 F\n0.225531 0.554786 0.156169 F\n0.774469 0.054786 0.156169 F\n0.774469 0.445214 0.843831 F\n",
"nsites": 40,
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"elements": [
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"O",
"F"
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"density": 4.509059656690215,
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"volume": 725.1489078013947,
"volume_molar": 10.917371986850654,
"formula_full": "Sb12 O8 F20",
"formula_reduced": "Sb3O2F5",
"formula_anonymous": "A2B3C5",
"energy": -223.5373317,
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"energy_uncorrected": -208.8013317,
"band_gap": 3.6549,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 8.6e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:55.296000Z",
"spacegroup": 13
},
{
"id": "mp-571246",
"created_at": "2022-09-04T14:40:17.105777Z",
"structure_string": "Ge8 Br32\n1.0\n12.073757 0.000000 0.000000\n0.000000 12.073757 0.000000\n0.000000 0.000000 12.073757\nGe Br\n8 32\ndirect\n0.868472 0.631528 0.368472 Ge\n0.131528 0.368472 0.631528 Ge\n0.368472 0.868472 0.631528 Ge\n0.631528 0.368472 0.868472 Ge\n0.631528 0.131528 0.368472 Ge\n0.368472 0.631528 0.131528 Ge\n0.131528 0.131528 0.131528 Ge\n0.868472 0.868472 0.868472 Ge\n0.485761 0.757998 0.528502 Br\n0.242002 0.028502 0.014239 Br\n0.757998 0.528502 0.485761 Br\n0.242002 0.471498 0.514239 Br\n0.471498 0.985761 0.742002 Br\n0.014239 0.242002 0.028502 Br\n0.514239 0.242002 0.471498 Br\n0.742002 0.471498 0.985761 Br\n0.258332 0.758332 0.741668 Br\n0.028502 0.485761 0.742002 Br\n0.528502 0.485761 0.757998 Br\n0.971498 0.985761 0.757998 Br\n0.758332 0.758332 0.758332 Br\n0.971498 0.514239 0.257998 Br\n0.241668 0.241668 0.241668 Br\n0.528502 0.014239 0.257998 Br\n0.985761 0.742002 0.471498 Br\n0.028502 0.014239 0.242002 Br\n0.741668 0.258332 0.758332 Br\n0.514239 0.257998 0.971498 Br\n0.758332 0.741668 0.258332 Br\n0.257998 0.971498 0.514239 Br\n0.742002 0.028502 0.485761 Br\n0.741668 0.241668 0.258332 Br\n0.985761 0.757998 0.971498 Br\n0.257998 0.528502 0.014239 Br\n0.757998 0.971498 0.985761 Br\n0.471498 0.514239 0.242002 Br\n0.241668 0.258332 0.741668 Br\n0.258332 0.741668 0.241668 Br\n0.485761 0.742002 0.028502 Br\n0.014239 0.257998 0.528502 Br\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Ge",
"Br"
],
"chemical_system": "Br-Ge",
"density": 2.960611264422317,
"density_atomic": 0.022726507403524956,
"volume": 1760.059268666855,
"volume_molar": 26.498311654636144,
"formula_full": "Ge8 Br32",
"formula_reduced": "GeBr4",
"formula_anonymous": "AB4",
"energy": -130.91299727,
"energy_per_atom": -3.27282493175,
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"energy_uncorrected": -113.82499726999998,
"band_gap": 3.0485,
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"updated_at": "2021-11-28T01:34:52.630000Z",
"spacegroup": 205
},
{
"id": "mp-6434",
"created_at": "2022-09-04T14:40:15.139263Z",
"structure_string": "Rb4 Al4 Si4 O16\n1.0\n5.379884 0.000000 0.000000\n0.000000 8.908396 0.000000\n0.000000 0.000000 9.343347\nRb Al Si O\n4 4 4 16\ndirect\n0.487943 0.001183 0.301368 Rb\n0.987943 0.998817 0.698632 Rb\n0.987943 0.498817 0.801368 Rb\n0.487943 0.501183 0.198632 Rb\n0.011548 0.814841 0.083942 Al\n0.511548 0.185159 0.916058 Al\n0.511548 0.685159 0.583942 Al\n0.011548 0.314841 0.416058 Al\n0.012067 0.692205 0.415226 Si\n0.512067 0.307795 0.584774 Si\n0.512067 0.807795 0.915226 Si\n0.012067 0.192205 0.084774 Si\n0.089119 0.753525 0.256524 O\n0.589119 0.246475 0.743476 O\n0.589119 0.746475 0.756524 O\n0.089119 0.253525 0.243476 O\n0.218388 0.755093 0.531141 O\n0.718388 0.244907 0.468859 O\n0.718388 0.744907 0.031141 O\n0.218388 0.255093 0.968859 O\n0.736700 0.755600 0.462399 O\n0.236700 0.244400 0.537601 O\n0.236700 0.744400 0.962399 O\n0.736700 0.255600 0.037601 O\n0.011966 0.010060 0.088737 O\n0.511966 0.989940 0.911263 O\n0.511966 0.489940 0.588737 O\n0.011966 0.510060 0.411263 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Rb",
"Al",
"Si",
"O"
],
"chemical_system": "Al-O-Rb-Si",
"density": 3.033865903096318,
"density_atomic": 0.06252923669589044,
"volume": 447.7905293515317,
"volume_molar": 9.630919995535127,
"formula_full": "Rb4 Al4 Si4 O16",
"formula_reduced": "RbAlSiO4",
"formula_anonymous": "ABCD4",
"energy": -208.95921084,
"energy_per_atom": -7.4628289585714285,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -197.96721084,
"band_gap": 4.3806,
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"total_magnetization": 0.0006901,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:52.813000Z",
"spacegroup": 33
},
{
"id": "mp-1233681",
"created_at": "2022-09-04T14:40:15.467525Z",
"structure_string": "Rb2 Ca1 Nd2 W4 O16\n1.0\n7.203479 0.079752 3.652862\n-1.748168 6.988590 3.652862\n0.152870 0.198071 7.660811\nRb Ca Nd W O\n2 1 2 4 16\ndirect\n0.926627 0.073373 0.750000 Rb\n0.198355 0.801644 0.250000 Rb\n0.668753 0.331247 0.750000 Ca\n0.219984 0.780016 0.750000 Nd\n0.765798 0.234202 0.250000 Nd\n0.677440 0.710542 0.805436 W\n0.676520 0.706389 0.301922 W\n0.293611 0.323480 0.198078 W\n0.289458 0.322560 0.694564 W\n0.605120 0.403129 0.462246 O\n0.277872 0.067315 0.762054 O\n0.028283 0.327819 0.876371 O\n0.283820 0.068045 0.390540 O\n0.731275 0.651062 0.552132 O\n0.348938 0.268725 0.947868 O\n0.672181 0.971717 0.623629 O\n0.383919 0.621783 0.547424 O\n0.037073 0.308459 0.273563 O\n0.691541 0.962927 0.226437 O\n0.378217 0.616081 0.952576 O\n0.931955 0.716180 0.109460 O\n0.256055 0.389019 0.420922 O\n0.610981 0.743945 0.079078 O\n0.932685 0.722128 0.737946 O\n0.596871 0.394880 0.037754 O\n",
"nsites": 25,
"nelements": 5,
"elements": [
"Rb",
"Ca",
"Nd",
"W",
"O"
],
"chemical_system": "Ca-Nd-O-Rb-W",
"density": 6.5771611498550975,
"density_atomic": 0.06641956500481394,
"volume": 376.39511788714753,
"volume_molar": 9.066817525172786,
"formula_full": "Rb2 Ca1 Nd2 W4 O16",
"formula_reduced": "Rb2CaNd2(WO4)4",
"formula_anonymous": "AB2C2D4E16",
"energy": -209.36542824000003,
"energy_per_atom": -8.3746171296,
"energy_above_hull": null,
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"band_gap": 1.9984,
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"updated_at": "2021-11-28T01:34:47.837000Z",
"spacegroup": 5
},
{
"id": "mp-623165",
"created_at": "2022-09-04T14:40:17.180099Z",
"structure_string": "Cs2 Ce10 Os2 I17\n1.0\n9.910282 -0.008707 -0.619108\n-0.945670 11.065431 -3.522775\n-0.007456 0.005648 11.651090\nCs Ce Os I\n2 10 2 17\ndirect\n0.000000 0.825734 0.174266 Cs\n0.000000 0.174266 0.825734 Cs\n0.556962 0.830870 0.830870 Ce\n0.819748 0.292979 0.292979 Ce\n0.427742 0.790683 0.493715 Ce\n0.572258 0.506285 0.209317 Ce\n0.180252 0.707021 0.707021 Ce\n0.679659 0.563160 0.563160 Ce\n0.320341 0.436839 0.436839 Ce\n0.427742 0.493715 0.790683 Ce\n0.572258 0.209317 0.506285 Ce\n0.443038 0.169130 0.169130 Ce\n0.570534 0.358877 0.358877 Os\n0.429466 0.641123 0.641123 Os\n0.420104 0.970480 0.309924 I\n0.862075 0.114129 0.450627 I\n0.420104 0.309924 0.970480 I\n0.725812 0.747332 0.400382 I\n0.130600 0.211063 0.211063 I\n0.579896 0.690076 0.029520 I\n0.274188 0.599618 0.252668 I\n0.862075 0.450627 0.114129 I\n0.274188 0.252668 0.599618 I\n0.579896 0.029520 0.690076 I\n0.725812 0.400382 0.747332 I\n0.718774 0.062088 0.062088 I\n0.137925 0.549373 0.885871 I\n0.000000 0.500000 0.500000 I\n0.869400 0.788937 0.788937 I\n0.137925 0.885871 0.549373 I\n0.281226 0.937912 0.937912 I\n",
"nsites": 31,
"nelements": 4,
"elements": [
"Cs",
"Ce",
"Os",
"I"
],
"chemical_system": "Ce-Cs-I-Os",
"density": 5.464571974782303,
"density_atomic": 0.02426178172987617,
"volume": 1277.7297374589077,
"volume_molar": 24.821510749081895,
"formula_full": "Cs2 Ce10 Os2 I17",
"formula_reduced": "Cs2Ce10Os2I17",
"formula_anonymous": "A2B2C10D17",
"energy": -152.26072735000002,
"energy_per_atom": -4.911636366129033,
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"energy_uncorrected": -145.81772735,
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"updated_at": "2021-11-28T01:34:49.407000Z",
"spacegroup": 12
},
{
"id": "mp-554573",
"created_at": "2022-09-04T14:40:17.224423Z",
"structure_string": "Si4 O8\n1.0\n2.532216 -4.459465 0.000000\n2.532216 4.459465 0.000000\n0.000000 0.000000 8.378767\nSi O\n4 8\ndirect\n0.330368 0.660627 0.062604 Si\n0.660627 0.330368 0.562604 Si\n0.330368 0.660627 0.437396 Si\n0.660627 0.330368 0.937396 Si\n0.406867 0.406867 0.000000 O\n0.969252 0.528659 0.459356 O\n0.737438 0.417013 0.750000 O\n0.528659 0.969252 0.540644 O\n0.417013 0.737438 0.250000 O\n0.528659 0.969252 0.959356 O\n0.406867 0.406867 0.500000 O\n0.969252 0.528659 0.040644 O\n",
"nsites": 12,
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],
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"density": 2.108999501757123,
"density_atomic": 0.06341436215487416,
"volume": 189.23158086322653,
"volume_molar": 9.49649346829727,
"formula_full": "Si4 O8",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -100.47448841,
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"updated_at": "2021-11-28T01:34:53.014000Z",
"spacegroup": 40
},
{
"id": "mp-1225637",
"created_at": "2022-09-04T14:40:17.331384Z",
"structure_string": "Er4 Fe2 Sb2 O14\n1.0\n-3.577419 3.641462 5.073721\n3.577419 -3.641462 5.073721\n3.577419 3.641462 -5.073721\nEr Fe Sb O\n4 2 2 14\ndirect\n0.000000 0.000000 0.500000 Er\n0.000000 0.500000 0.000000 Er\n0.000000 0.000000 0.000000 Er\n0.500000 0.000000 0.500000 Er\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Sb\n0.000000 0.500000 0.500000 Sb\n0.123969 0.873969 0.250000 O\n0.876031 0.126031 0.750000 O\n0.416100 0.166100 0.250000 O\n0.836022 0.586022 0.250000 O\n0.413060 0.582678 0.248378 O\n0.834300 0.164682 0.251622 O\n0.413060 0.164682 0.830381 O\n0.834300 0.582678 0.669619 O\n0.583900 0.833900 0.750000 O\n0.163978 0.413978 0.750000 O\n0.586940 0.417322 0.751622 O\n0.165700 0.835318 0.748378 O\n0.586940 0.835318 0.169619 O\n0.165700 0.417322 0.330381 O\n",
"nsites": 22,
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"elements": [
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"Fe",
"Sb",
"O"
],
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"density": 7.839966248908142,
"density_atomic": 0.08321287285846694,
"volume": 264.3821712227003,
"volume_molar": 7.237030225170558,
"formula_full": "Er4 Fe2 Sb2 O14",
"formula_reduced": "Er2FeSbO7",
"formula_anonymous": "ABC2D7",
"energy": -176.09365546,
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"updated_at": "2021-11-28T01:34:48.842000Z",
"spacegroup": 74
},
{
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{
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{
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{
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"structure_string": "Si6 O12\n1.0\n4.511695 -7.246696 0.000000\n4.511695 7.246696 0.000000\n-7.127968 0.000000 4.697028\nSi O\n6 12\ndirect\n0.806209 0.806209 0.185148 Si\n0.814852 0.193791 0.193791 Si\n0.806209 0.185148 0.806209 Si\n0.193791 0.814852 0.193791 Si\n0.185148 0.806209 0.806209 Si\n0.193791 0.193791 0.814852 Si\n0.177386 0.000000 0.822615 O\n0.500000 0.000000 0.500000 O\n0.822615 0.177386 0.000000 O\n0.177385 0.822615 0.000000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n0.000000 0.822615 0.177386 O\n0.000000 0.000000 0.500000 O\n0.822615 0.000000 0.177386 O\n0.000000 0.500000 0.500000 O\n0.000000 0.177386 0.822615 O\n0.000000 0.500000 0.000000 O\n",
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{
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"structure_string": "Li6 Co5 O10\n1.0\n5.455648 0.000000 0.000000\n2.411918 5.785660 0.000000\n1.795994 0.839477 8.003500\nLi Co O\n6 5 10\ndirect\n0.542642 0.709676 0.724417 Li\n0.533028 0.574850 0.366562 Li\n0.537274 0.133901 0.549899 Li\n0.458998 0.663158 0.052640 Li\n0.456770 0.083849 0.871583 Li\n0.463362 0.236046 0.237960 Li\n0.999402 0.895719 0.801364 Co\n0.999030 0.698584 0.390276 Co\n0.995455 0.296559 0.595485 Co\n0.004008 0.505046 0.002529 Co\n0.003291 0.106415 0.208771 Co\n0.744945 0.751560 0.892650 O\n0.754558 0.995440 0.344714 O\n0.743709 0.593494 0.516352 O\n0.746403 0.144422 0.711621 O\n0.744977 0.397669 0.158468 O\n0.254824 0.640362 0.898648 O\n0.246001 0.811530 0.249463 O\n0.261729 0.415423 0.438574 O\n0.253048 0.029434 0.712532 O\n0.256533 0.216872 0.075509 O\n",
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}