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{
"id": "mp-729405",
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{
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"structure_string": "Sr4 Ti2 Al2 Cu4 O14\n1.0\n5.302341 0.002318 -1.226655\n-0.297274 5.574954 -1.307230\n-0.008106 -0.139777 12.100268\nSr Ti Al Cu O\n4 2 2 4 14\ndirect\n0.366879 0.331927 0.720430 Sr\n0.645602 0.672503 0.280586 Sr\n0.866924 0.891681 0.720282 Sr\n0.145658 0.109709 0.280221 Sr\n0.285346 0.677062 0.500364 Ti\n0.785340 0.325932 0.500335 Ti\n0.975963 0.999184 0.000466 Al\n0.476900 0.504285 0.000491 Al\n0.427115 0.941363 0.890246 Cu\n0.536453 0.065970 0.110737 Cu\n0.928240 0.452811 0.890289 Cu\n0.036840 0.547285 0.110747 Cu\n0.130246 0.380886 0.500084 O\n0.630656 0.622342 0.500184 O\n0.244193 0.281624 0.890809 O\n0.349235 0.720817 0.110674 O\n0.743752 0.111763 0.890704 O\n0.848383 0.891899 0.110119 O\n0.605415 0.611505 0.891752 O\n0.711894 0.394194 0.109146 O\n0.105627 0.782678 0.891744 O\n0.211826 0.217833 0.109166 O\n0.272889 0.882751 0.634797 O\n0.637938 0.120593 0.366029 O\n0.772831 0.255775 0.634674 O\n0.138130 0.746970 0.366011 O\n",
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"formula_full": "Sr4 Ti2 Al2 Cu4 O14",
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{
"id": "mp-989537",
"created_at": "2022-09-04T14:46:13.366305Z",
"structure_string": "Cs2 Tl1 In1 F6\n1.0\n0.000000 4.821133 4.821133\n4.821133 0.000000 4.821133\n4.821133 4.821133 0.000000\nCs Tl In F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 In\n0.719657 0.280343 0.280343 F\n0.280343 0.280343 0.719657 F\n0.280343 0.719657 0.719657 F\n0.280343 0.719657 0.280343 F\n0.719657 0.280343 0.719657 F\n0.719657 0.719657 0.280343 F\n",
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{
"id": "mp-1035330",
"created_at": "2022-09-04T14:46:13.125206Z",
"structure_string": "Cs1 Mg14 Sb1 O16\n1.0\n8.875764 0.000000 0.000000\n0.000000 9.010097 0.000000\n-0.000000 0.000000 4.565071\nCs Mg Sb O\n1 14 1 16\ndirect\n-0.000000 0.000000 0.000000 Cs\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n-0.000000 0.245120 0.500000 Mg\n-0.000000 0.754880 0.500000 Mg\n0.500000 0.249285 0.500000 Mg\n0.500000 0.750715 0.500000 Mg\n0.263436 0.000000 0.500000 Mg\n0.263054 0.500000 0.500000 Mg\n0.736564 0.000000 0.500000 Mg\n0.736946 0.500000 0.500000 Mg\n0.264747 0.246003 -0.000000 Mg\n0.264747 0.753997 -0.000000 Mg\n0.735253 0.246003 0.000000 Mg\n0.735253 0.753997 0.000000 Mg\n-0.000000 0.500000 0.000000 Sb\n0.288085 0.000000 -0.000000 O\n0.267355 0.500000 -0.000000 O\n0.711915 0.000000 0.000000 O\n0.732645 0.500000 0.000000 O\n0.250759 0.250715 0.500000 O\n0.250759 0.749285 0.500000 O\n0.749241 0.250715 0.500000 O\n0.749241 0.749285 0.500000 O\n-0.000000 0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n-0.000000 0.271419 0.000000 O\n-0.000000 0.728581 0.000000 O\n0.500000 0.258342 -0.000000 O\n0.500000 0.741658 0.000000 O\n",
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"formula_full": "Cs1 Mg14 Sb1 O16",
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"formula_anonymous": "ABC14D16",
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{
"id": "mp-1092278",
"created_at": "2022-09-04T14:46:13.130349Z",
"structure_string": "Mn2 B4 Mo4\n1.0\n5.793464 0.000000 0.000000\n0.000000 5.793464 0.000000\n0.000000 0.000000 3.137353\nMn B Mo\n2 4 4\ndirect\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.114018 0.614018 0.000000 B\n0.885982 0.385982 0.000000 B\n0.614018 0.885982 0.000000 B\n0.385982 0.114018 0.000000 B\n0.677322 0.177322 0.500000 Mo\n0.322678 0.822678 0.500000 Mo\n0.177322 0.322678 0.500000 Mo\n0.822678 0.677322 0.500000 Mo\n",
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"formula_full": "Mn2 B4 Mo4",
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"spacegroup": 127
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{
"id": "mp-1172918",
"created_at": "2022-09-04T14:46:13.248491Z",
"structure_string": "Fe4 P10 O30\n1.0\n8.418560 0.000000 0.000000\n0.000000 5.275429 0.000000\n0.000000 4.472635 12.966162\nFe P O\n4 10 30\ndirect\n0.288271 0.070684 0.039252 Fe\n0.289343 0.929525 0.460216 Fe\n0.710657 0.929525 0.960216 Fe\n0.711729 0.070684 0.539252 Fe\n0.932734 0.004587 0.746458 P\n0.509688 0.521899 0.358794 P\n0.511678 0.476563 0.646818 P\n0.488322 0.476563 0.146818 P\n0.820123 0.335226 0.099432 P\n0.171919 0.669394 0.897597 P\n0.490312 0.521899 0.858794 P\n0.179877 0.335226 0.599432 P\n0.828081 0.669394 0.397597 P\n0.067266 0.004587 0.246458 P\n0.205421 0.116520 0.554423 O\n0.323654 0.670689 0.823667 O\n0.805732 0.881338 0.447663 O\n0.960337 0.745958 0.310502 O\n0.939305 0.236561 0.196157 O\n0.482772 0.765905 0.076475 O\n0.838298 0.096002 0.820331 O\n0.194268 0.881338 0.947663 O\n0.399401 0.703650 0.387547 O\n0.619094 0.278256 0.623093 O\n0.851790 0.383922 0.466524 O\n0.855323 0.919325 0.661789 O\n0.794579 0.116520 0.054423 O\n0.535578 0.241635 0.434364 O\n0.464422 0.241635 0.934364 O\n0.039663 0.745958 0.810502 O\n0.440971 0.476921 0.258508 O\n0.135484 0.610461 0.533038 O\n0.676346 0.670689 0.323667 O\n0.517228 0.765905 0.576475 O\n0.380906 0.278256 0.123093 O\n0.060695 0.236561 0.696157 O\n0.161702 0.096002 0.320331 O\n0.600599 0.703650 0.887547 O\n0.337253 0.358459 0.665987 O\n0.864516 0.610461 0.033038 O\n0.144677 0.919325 0.161789 O\n0.662747 0.358459 0.165987 O\n0.559029 0.476921 0.758508 O\n0.148210 0.383922 0.966524 O\n",
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{
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"structure_string": "Pm2 Pt1 Rh1\n1.0\n0.000000 3.558095 3.558095\n3.558095 0.000000 3.558095\n3.558095 3.558095 0.000000\nPm Pt Rh\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Pm\n0.750000 0.750000 0.750000 Pm\n0.500000 0.500000 0.500000 Pt\n0.000000 0.000000 0.000000 Rh\n",
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{
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"structure_string": "Na1 Mg14 Si1\n1.0\n6.326066 -0.007713 0.000000\n-3.169712 5.490102 0.000000\n0.000000 0.000000 10.447570\nNa Mg Si\n1 14 1\ndirect\n0.166286 0.833143 0.125000 Na\n0.166557 0.333278 0.625000 Mg\n0.167272 0.833635 0.625000 Mg\n0.667287 0.335461 0.125000 Mg\n0.666357 0.332457 0.625000 Mg\n0.667287 0.831825 0.125000 Mg\n0.666357 0.833899 0.625000 Mg\n0.332184 0.169586 0.373761 Mg\n0.332184 0.169586 0.876239 Mg\n0.332184 0.662599 0.373761 Mg\n0.332184 0.662599 0.876239 Mg\n0.835815 0.167908 0.371060 Mg\n0.835815 0.167908 0.878940 Mg\n0.831000 0.665500 0.378900 Mg\n0.831000 0.665500 0.871100 Mg\n0.170232 0.335115 0.125000 Si\n",
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{
"id": "mp-1173225",
"created_at": "2022-09-04T14:46:13.320031Z",
"structure_string": "Sr6 La14 Mn17 Cu3 O60\n1.0\n4.809723 -0.016619 2.707044\n1.573132 4.544912 2.706019\n-0.177850 -0.138807 55.224068\nSr La Mn Cu O\n6 14 17 3 60\ndirect\n0.251218 0.252565 0.024716 Sr\n0.247738 0.250805 0.125202 Sr\n0.249714 0.248208 0.224971 Sr\n0.252102 0.251337 0.324720 Sr\n0.249324 0.251574 0.424628 Sr\n0.252040 0.253162 0.524122 Sr\n0.747737 0.749163 0.075245 La\n0.750129 0.751159 0.175112 La\n0.752053 0.750019 0.274748 La\n0.748895 0.750505 0.374689 La\n0.254399 0.249352 0.624510 La\n0.752466 0.753500 0.474088 La\n0.247833 0.249641 0.725061 La\n0.750373 0.749445 0.574515 La\n0.254077 0.252861 0.824271 La\n0.754653 0.755888 0.673368 La\n0.243938 0.236589 0.928069 La\n0.746347 0.748038 0.776026 La\n0.748194 0.745600 0.875825 La\n0.747795 0.747197 0.976269 La\n0.000744 0.995814 0.000508 Mn\n0.000516 0.000552 0.099830 Mn\n-0.000053 0.999454 0.199865 Mn\n0.501165 0.499119 0.050159 Mn\n-0.000297 0.000588 0.299990 Mn\n0.499029 0.500279 0.150022 Mn\n0.001551 0.001673 0.399465 Mn\n0.500289 0.499931 0.249897 Mn\n-0.001835 0.000026 0.500162 Mn\n0.499982 0.502361 0.349765 Mn\n0.998081 0.004054 0.599787 Mn\n0.500355 0.499213 0.450028 Mn\n0.001376 -0.000438 0.699936 Mn\n0.502069 0.501494 0.549495 Mn\n0.000246 -0.000393 0.900025 Mn\n0.501539 0.499631 0.749890 Mn\n0.496794 0.500409 0.850344 Mn\n-0.001663 0.997180 0.800616 Cu\n0.497986 0.498773 0.650620 Cu\n0.499071 0.498161 0.950365 Cu\n0.188531 0.749973 0.031092 O\n0.311983 0.193868 0.074361 O\n0.254191 0.704816 0.079173 O\n0.749530 0.309434 0.019058 O\n0.194523 0.750374 0.130625 O\n0.702165 0.798542 0.024743 O\n0.307038 0.189267 0.175250 O\n0.796358 0.255033 0.069953 O\n0.246938 0.704798 0.179559 O\n0.748781 0.305957 0.119331 O\n0.190812 0.750276 0.230671 O\n0.708080 0.791608 0.124811 O\n0.308092 0.193155 0.274918 O\n0.793111 0.247747 0.170765 O\n0.249790 0.708830 0.278999 O\n0.751860 0.307465 0.219069 O\n0.192490 0.748494 0.330844 O\n0.705137 0.794308 0.224647 O\n0.310594 0.193084 0.374593 O\n0.791494 0.250927 0.270723 O\n0.252117 0.706908 0.379169 O\n0.749201 0.310966 0.319149 O\n0.194081 0.753423 0.430274 O\n0.705525 0.794824 0.325235 O\n0.305031 0.190894 0.475606 O\n0.795735 0.252133 0.370253 O\n0.246328 0.707472 0.479463 O\n0.751985 0.304596 0.419081 O\n0.189190 0.748534 0.531545 O\n0.710519 0.792510 0.424936 O\n0.311415 0.188457 0.575976 O\n0.790428 0.246969 0.471094 O\n0.249243 0.689404 0.581249 O\n0.746138 0.313824 0.519160 O\n0.184350 0.758610 0.630249 O\n0.699592 0.795909 0.526235 O\n0.310053 0.172325 0.676710 O\n0.797339 0.249734 0.570285 O\n0.240444 0.686644 0.683008 O\n0.761281 0.307156 0.618076 O\n0.177661 0.752588 0.732104 O\n0.694931 0.819058 0.624767 O\n0.324105 0.191109 0.773751 O\n0.827208 0.233843 0.669182 O\n0.260927 0.680172 0.780565 O\n0.752258 0.320726 0.717707 O\n0.186999 0.737040 0.832990 O\n0.683116 0.818764 0.724870 O\n0.317960 0.182078 0.874351 O\n0.809414 0.258366 0.767707 O\n0.253614 0.676782 0.882111 O\n0.737165 0.324368 0.819362 O\n0.179212 0.762537 0.930182 O\n0.671608 0.809620 0.826328 O\n0.304989 0.180551 0.974903 O\n0.820879 0.251795 0.867790 O\n0.237363 0.716655 0.979897 O\n0.762317 0.305105 0.917580 O\n0.696764 0.822862 0.922612 O\n0.812049 0.242249 0.970380 O\n",
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"elements": [
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"O"
],
"chemical_system": "Cu-La-Mn-O-Sr",
"density": 6.240437896752348,
"density_atomic": 0.08250548049390065,
"volume": 1212.0406959801012,
"volume_molar": 7.299079678040536,
"formula_full": "Sr6 La14 Mn17 Cu3 O60",
"formula_reduced": "Sr6La14Mn17(CuO20)3",
"formula_anonymous": "A3B6C14D17E60",
"energy": -820.85728013,
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"energy_above_hull": null,
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"energy_uncorrected": -751.28128013,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 4.004899,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:30.435000Z",
"spacegroup": 1
},
{
"id": "mp-1188036",
"created_at": "2022-09-04T14:46:13.328393Z",
"structure_string": "Zr2 Ni2 H2\n1.0\n1.661094 -5.131486 0.000000\n1.661094 5.131486 0.000000\n0.000000 0.000000 4.067926\nZr Ni H\n2 2 2\ndirect\n0.142670 0.857330 0.750000 Zr\n0.857330 0.142670 0.250000 Zr\n0.427442 0.572558 0.750000 Ni\n0.572558 0.427442 0.250000 Ni\n0.782751 0.217249 0.750000 H\n0.217249 0.782751 0.250000 H\n",
"nsites": 6,
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"elements": [
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"Ni",
"H"
],
"chemical_system": "H-Ni-Zr",
"density": 7.227712322158143,
"density_atomic": 0.08651887282519537,
"volume": 69.34903107351539,
"volume_molar": 6.960493778238726,
"formula_full": "Zr2 Ni2 H2",
"formula_reduced": "ZrNiH",
"formula_anonymous": "ABC",
"energy": -38.40431257,
"energy_per_atom": -6.400718761666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -38.04631257,
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"total_magnetization": 9.43e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:24.148000Z",
"spacegroup": 63
},
{
"id": "mp-1187417",
"created_at": "2022-09-04T14:46:13.351325Z",
"structure_string": "Ti2 Mo1 Pd1\n1.0\n0.000000 3.153609 3.153609\n3.153609 0.000000 3.153609\n3.153609 3.153609 0.000000\nTi Mo Pd\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ti\n0.750000 0.750000 0.750000 Ti\n0.500000 0.500000 0.500000 Mo\n0.000000 0.000000 0.000000 Pd\n",
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"Mo",
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],
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"density": 7.891304421681062,
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"volume": 62.72685807926449,
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"formula_full": "Ti2 Mo1 Pd1",
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"updated_at": "2021-11-28T01:37:27.244000Z",
"spacegroup": 225
},
{
"id": "mp-1247138",
"created_at": "2022-09-04T14:46:13.366535Z",
"structure_string": "Dy2 Mg2 V2 S8\n1.0\n6.643379 -0.003306 3.836615\n2.230812 6.158820 3.803171\n0.057073 -0.000789 7.574560\nDy Mg V S\n2 2 2 8\ndirect\n0.500002 0.500013 0.499984 Dy\n0.000002 0.499988 0.500010 Dy\n0.877092 0.872639 0.873085 Mg\n0.122910 0.127357 0.126909 Mg\n0.499976 0.500009 0.000009 V\n0.500008 0.999993 0.500029 V\n0.712103 0.753841 0.754315 S\n0.268678 0.231549 0.731323 S\n0.268266 0.731548 0.231742 S\n0.720296 0.245900 0.245841 S\n0.731716 0.268457 0.768253 S\n0.279707 0.754100 0.754142 S\n0.287903 0.246150 0.245687 S\n0.731344 0.768452 0.268672 S\n",
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"elements": [
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"V",
"S"
],
"chemical_system": "Dy-Mg-S-V",
"density": 3.9384171279153546,
"density_atomic": 0.04536092016635843,
"volume": 308.63571436945824,
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"formula_full": "Dy2 Mg2 V2 S8",
"formula_reduced": "DyMgVS4",
"formula_anonymous": "ABCD4",
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}
]
}