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{
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{
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"structure_string": "V3 O4 F4\n1.0\n2.999932 0.000000 0.000000\n0.000000 4.791178 0.000000\n0.000000 0.113067 9.673437\nV O F\n3 4 4\ndirect\n0.500000 0.981920 0.137572 V\n0.500000 0.554871 0.629043 V\n0.000000 0.468481 0.361809 V\n0.000000 0.711934 0.526058 O\n0.500000 0.675601 0.272942 O\n0.500000 0.305111 0.465501 O\n0.000000 0.163006 0.230062 O\n0.500000 0.795382 0.765276 F\n0.000000 0.772692 0.053415 F\n0.000000 0.330122 0.705383 F\n0.500000 0.211758 0.993457 F\n",
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"formula_full": "V3 O4 F4",
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"spacegroup": 6
},
{
"id": "mp-1208241",
"created_at": "2022-09-04T14:39:06.766168Z",
"structure_string": "Ti4 Fe1 Se8\n1.0\n3.558788 6.011993 0.000000\n-3.558788 6.011993 0.000000\n0.000000 5.977060 6.155033\nTi Fe Se\n4 1 8\ndirect\n0.738379 0.261621 0.500000 Ti\n0.261621 0.738379 0.500000 Ti\n0.746457 0.746457 0.009515 Ti\n0.253543 0.253543 0.990485 Ti\n0.000000 0.000000 0.000000 Fe\n0.453469 0.453469 0.330980 Se\n0.546531 0.546531 0.669020 Se\n0.543761 0.048339 0.169170 Se\n0.456239 0.951661 0.830830 Se\n0.951661 0.456239 0.830830 Se\n0.048339 0.543761 0.169170 Se\n0.955643 0.955643 0.335222 Se\n0.044357 0.044357 0.664778 Se\n",
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{
"id": "mp-1227087",
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"structure_string": "Ca1 La1 V1 Fe1 O6\n1.0\n0.000000 3.906912 3.906912\n3.906912 0.000000 3.906912\n3.906912 3.906912 0.000000\nCa La V Fe O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ca\n0.250000 0.250000 0.250000 La\n0.500000 0.500000 0.500000 V\n0.000000 0.000000 0.000000 Fe\n0.746927 0.746927 0.253073 O\n0.253073 0.746927 0.253073 O\n0.746927 0.253073 0.253073 O\n0.253073 0.253073 0.746927 O\n0.746927 0.253073 0.746927 O\n0.253073 0.746927 0.746927 O\n",
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"formula_full": "Ca1 La1 V1 Fe1 O6",
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{
"id": "mp-2498",
"created_at": "2022-09-04T14:39:06.764581Z",
"structure_string": "Pr2 Os4\n1.0\n0.000000 3.868295 3.868295\n3.868295 0.000000 3.868295\n3.868295 3.868295 0.000000\nPr Os\n2 4\ndirect\n0.750000 0.750000 0.750000 Pr\n0.500000 0.500000 0.500000 Pr\n0.125000 0.625000 0.125000 Os\n0.125000 0.125000 0.625000 Os\n0.625000 0.125000 0.125000 Os\n0.125000 0.125000 0.125000 Os\n",
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},
{
"id": "mp-1226987",
"created_at": "2022-09-04T14:39:06.762837Z",
"structure_string": "Ce2 Ga5 Au3\n1.0\n4.350747 0.000000 0.000000\n0.000000 4.350747 0.000000\n0.000000 0.000000 10.991730\nCe Ga Au\n2 5 3\ndirect\n0.500000 0.000000 0.251766 Ce\n0.000000 0.500000 0.748234 Ce\n0.500000 0.500000 0.000000 Ga\n0.000000 0.000000 0.000000 Ga\n0.500000 0.000000 0.870844 Ga\n0.000000 0.500000 0.129156 Ga\n0.500000 0.500000 0.500000 Ga\n0.500000 0.000000 0.647312 Au\n0.000000 0.500000 0.352688 Au\n0.000000 0.000000 0.500000 Au\n",
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{
"id": "mp-1237032",
"created_at": "2022-09-04T14:39:06.760519Z",
"structure_string": "Ce4 H48 N20 F16\n1.0\n9.672115 0.000000 0.000000\n0.000000 9.672115 0.000000\n0.000000 0.000000 10.597377\nCe H N F\n4 48 20 16\ndirect\n0.000000 0.000000 0.250000 Ce\n0.000000 0.000000 0.750000 Ce\n0.500000 0.500000 0.750000 Ce\n0.500000 0.500000 0.250000 Ce\n0.757409 0.082275 0.665944 H\n0.242591 0.082275 0.165944 H\n0.757409 0.917725 0.165944 H\n0.242591 0.917725 0.665944 H\n0.582275 0.257409 0.165944 H\n0.417725 0.257409 0.665944 H\n0.582275 0.742591 0.665944 H\n0.417725 0.742591 0.165944 H\n0.742591 0.417725 0.334056 H\n0.257409 0.417725 0.834056 H\n0.742591 0.582275 0.834056 H\n0.257409 0.582275 0.334056 H\n0.917725 0.242591 0.834056 H\n0.082275 0.242591 0.334056 H\n0.917725 0.757409 0.334056 H\n0.082275 0.757409 0.834056 H\n0.749505 0.756315 0.357290 H\n0.250495 0.756315 0.857290 H\n0.749505 0.243685 0.857290 H\n0.250495 0.243685 0.357290 H\n0.256315 0.249505 0.857290 H\n0.743685 0.249505 0.357290 H\n0.256315 0.750495 0.357290 H\n0.743685 0.750495 0.857290 H\n0.750495 0.743685 0.642710 H\n0.249505 0.743685 0.142710 H\n0.750495 0.256315 0.142710 H\n0.249505 0.256315 0.642710 H\n0.243685 0.250495 0.142710 H\n0.756315 0.250495 0.642710 H\n0.243685 0.749505 0.642710 H\n0.756315 0.749505 0.142710 H\n0.605914 0.986976 0.304831 H\n0.394086 0.986976 0.804831 H\n0.605914 0.013024 0.804831 H\n0.394086 0.013024 0.304831 H\n0.486976 0.105914 0.804831 H\n0.513024 0.105914 0.304831 H\n0.486976 0.894086 0.304831 H\n0.513024 0.894086 0.804831 H\n0.894086 0.513024 0.695169 H\n0.105914 0.513024 0.195169 H\n0.894086 0.486976 0.195169 H\n0.105914 0.486976 0.695169 H\n0.013024 0.394086 0.195169 H\n0.986976 0.394086 0.695169 H\n0.013024 0.605914 0.695169 H\n0.986976 0.605914 0.195169 H\n0.813338 0.829210 0.182545 N\n0.186662 0.829210 0.682545 N\n0.813338 0.170790 0.682545 N\n0.186662 0.170790 0.182545 N\n0.329210 0.313338 0.682545 N\n0.670790 0.313338 0.182545 N\n0.329210 0.686662 0.182545 N\n0.670790 0.686662 0.682545 N\n0.686662 0.670790 0.817455 N\n0.313338 0.670790 0.317455 N\n0.686662 0.329210 0.317455 N\n0.313338 0.329210 0.817455 N\n0.170790 0.186662 0.317455 N\n0.829210 0.186662 0.817455 N\n0.170790 0.813338 0.817455 N\n0.829210 0.813338 0.317455 N\n0.000000 0.500000 0.229238 N\n0.000000 0.500000 0.729238 N\n0.500000 0.000000 0.770762 N\n0.500000 0.000000 0.270762 N\n0.872069 0.131135 0.379394 F\n0.127931 0.131135 0.879394 F\n0.872069 0.868865 0.879394 F\n0.127931 0.868865 0.379394 F\n0.631135 0.372069 0.879394 F\n0.368865 0.372069 0.379394 F\n0.631135 0.627931 0.379394 F\n0.368865 0.627931 0.879394 F\n0.627931 0.368865 0.620606 F\n0.372069 0.368865 0.120606 F\n0.627931 0.631135 0.120606 F\n0.372069 0.631135 0.620606 F\n0.868865 0.127931 0.120606 F\n0.131135 0.127931 0.620606 F\n0.868865 0.872069 0.620606 F\n0.131135 0.872069 0.120606 F\n",
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},
{
"id": "mp-1080260",
"created_at": "2022-09-04T14:39:06.754050Z",
"structure_string": "Ce2 Se4\n1.0\n-3.350514 3.350514 5.673823\n3.350514 -3.350514 5.673823\n3.350514 3.350514 -5.673823\nCe Se\n2 4\ndirect\n0.000000 0.000000 0.000000 Ce\n0.750000 0.250000 0.500000 Ce\n0.875000 0.368202 0.993202 Se\n0.375000 0.881798 0.006798 Se\n0.118202 0.125000 0.493202 Se\n0.631798 0.625000 0.506798 Se\n",
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{
"id": "mp-1177426",
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"structure_string": "Li4 Fe3 Cu2 Sn3 O16\n1.0\n6.132694 0.009000 0.007632\n-3.058552 5.297499 0.000009\n0.012386 0.007170 9.680245\nLi Fe Cu Sn O\n4 3 2 3 16\ndirect\n0.339727 0.669881 0.889414 Li\n0.979959 0.989978 0.992584 Li\n0.985292 0.992668 0.500094 Li\n0.668654 0.334355 0.395736 Li\n0.663787 0.831908 0.212988 Fe\n0.831722 0.661719 0.712540 Fe\n0.831723 0.170030 0.712544 Fe\n0.338943 0.669475 0.489483 Cu\n0.675098 0.337577 0.984603 Cu\n0.171045 0.831715 0.213358 Sn\n0.171039 0.339335 0.213353 Sn\n0.342467 0.171247 0.712754 Sn\n0.159257 0.830892 0.599438 O\n0.035778 0.517891 0.345393 O\n0.341197 0.670607 0.096415 O\n0.993611 0.996812 0.315842 O\n0.991738 0.995859 0.808427 O\n0.159251 0.328383 0.599445 O\n0.486205 0.960681 0.344080 O\n0.486203 0.525538 0.344074 O\n0.322815 0.161415 0.094037 O\n0.668524 0.834288 0.607037 O\n0.528671 0.486602 0.843215 O\n0.528670 0.042090 0.843207 O\n0.678873 0.339482 0.600406 O\n0.830977 0.671428 0.100368 O\n0.957796 0.478890 0.836641 O\n0.830975 0.159556 0.100361 O\n",
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{
"id": "mp-1540546",
"created_at": "2022-09-04T14:39:06.744007Z",
"structure_string": "Rb2 Pb2 F6\n1.0\n6.711313 -0.077208 6.815496\n3.301954 4.745371 3.406284\n0.004466 0.002315 6.821396\nRb Pb F\n2 2 6\ndirect\n0.247165 0.431957 0.537994 Rb\n0.747142 0.431980 0.537840 Rb\n0.983396 0.904095 0.065573 Pb\n0.483390 0.904106 0.065620 Pb\n0.188741 0.419019 0.016391 F\n0.827327 0.780485 0.550461 F\n0.327349 0.780188 0.016601 F\n0.688875 0.419010 0.189072 F\n0.654144 0.953137 0.189986 F\n0.154322 0.953113 0.550524 F\n",
"nsites": 10,
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"elements": [
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"Pb",
"F"
],
"chemical_system": "F-Pb-Rb",
"density": 5.306470235616777,
"density_atomic": 0.04569586978221504,
"volume": 218.83815862701945,
"volume_molar": 13.178741949111194,
"formula_full": "Rb2 Pb2 F6",
"formula_reduced": "RbPbF3",
"formula_anonymous": "ABC3",
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"energy_uncorrected": -45.88731515,
"band_gap": 3.8195,
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"updated_at": "2021-11-28T01:34:24.360000Z",
"spacegroup": 161
},
{
"id": "mp-1209137",
"created_at": "2022-09-04T14:39:06.742415Z",
"structure_string": "Si1 H14 C4 S2 N8 F6\n1.0\n7.242460 0.440909 0.590565\n3.718260 7.283104 0.620542\n-0.178653 -0.132329 8.038492\nSi H C S N F\n1 14 4 2 8 6\ndirect\n0.500000 0.500000 0.000000 Si\n0.874490 0.360992 0.227328 H\n0.125510 0.639008 0.772672 H\n0.224415 0.573903 0.358999 H\n0.775585 0.426097 0.641001 H\n0.659403 0.038119 0.625189 H\n0.340597 0.961881 0.374811 H\n0.219878 0.027830 0.948351 H\n0.780122 0.972170 0.051649 H\n0.307779 0.503747 0.565314 H\n0.692221 0.496253 0.434686 H\n0.419857 0.852146 0.174671 H\n0.580143 0.147854 0.825329 H\n0.984891 0.247624 0.974499 H\n0.015109 0.752376 0.025501 H\n0.158080 0.117463 0.185112 C\n0.841920 0.882537 0.814888 C\n0.005804 0.735538 0.540646 C\n0.994196 0.264462 0.459354 C\n0.182914 0.112689 0.589278 S\n0.817086 0.887311 0.410722 S\n0.670851 0.032703 0.753249 N\n0.329149 0.967297 0.246751 N\n0.192831 0.590226 0.484396 N\n0.807169 0.409774 0.515604 N\n0.010346 0.259097 0.286341 N\n0.989654 0.740903 0.713659 N\n0.123587 0.139102 0.022789 N\n0.876413 0.860898 0.977211 N\n0.265227 0.562666 0.112640 F\n0.734773 0.437334 0.887360 F\n0.593696 0.266767 0.050295 F\n0.406304 0.733233 0.949705 F\n0.610489 0.523857 0.177254 F\n0.389511 0.476143 0.822746 F\n",
"nsites": 35,
"nelements": 6,
"elements": [
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"H",
"C",
"S",
"N",
"F"
],
"chemical_system": "C-F-H-N-S-Si",
"density": 1.5337664998549554,
"density_atomic": 0.08498109010754148,
"volume": 411.8563312815634,
"volume_molar": 7.086447999642189,
"formula_full": "Si1 H14 C4 S2 N8 F6",
"formula_reduced": "SiH14C4S2(N4F3)2",
"formula_anonymous": "AB2C4D6E8F14",
"energy": -212.02793351,
"energy_per_atom": -6.057940957428571,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -205.36193351000003,
"band_gap": 3.2855,
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"is_magnetic": false,
"total_magnetization": 0.0003309,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.986000Z",
"spacegroup": 2
},
{
"id": "mp-1301803",
"created_at": "2022-09-04T14:39:06.735326Z",
"structure_string": "Sr6 Co4 O12\n1.0\n4.684753 2.840516 3.548971\n-5.023153 2.901698 3.951977\n-0.119013 -5.475561 3.545776\nSr Co O\n6 4 12\ndirect\n0.618242 0.888840 0.254172 Sr\n0.884127 0.250041 0.615903 Sr\n0.245919 0.611300 0.881686 Sr\n0.115856 0.749982 0.384087 Sr\n0.754070 0.388675 0.118313 Sr\n0.381769 0.111140 0.745823 Sr\n0.499993 0.500012 0.500010 Co\n0.000017 0.000005 0.999996 Co\n0.242077 0.250086 0.257617 Co\n0.757923 0.749943 0.742399 Co\n0.532221 0.208035 0.390157 O\n0.213329 0.417530 0.522117 O\n0.427233 0.561073 0.234550 O\n0.022783 0.917476 0.713679 O\n0.890110 0.707742 0.032321 O\n0.734619 0.060886 0.926463 O\n0.467772 0.791955 0.609848 O\n0.786647 0.582511 0.477895 O\n0.572757 0.438913 0.765455 O\n0.977232 0.082554 0.286308 O\n0.109906 0.292223 0.967675 O\n0.265396 0.939077 0.073526 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Sr",
"Co",
"O"
],
"chemical_system": "Co-O-Sr",
"density": 5.318754309015446,
"density_atomic": 0.07390734527417536,
"volume": 297.67000720139816,
"volume_molar": 8.148230379077425,
"formula_full": "Sr6 Co4 O12",
"formula_reduced": "Sr3(CoO3)2",
"formula_anonymous": "A2B3C6",
"energy": -148.28389127,
"energy_per_atom": -6.740176875909091,
"energy_above_hull": null,
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"energy_uncorrected": -133.48789127,
"band_gap": 0.5806,
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"updated_at": "2021-11-28T01:34:23.754000Z",
"spacegroup": 15
}
]
}