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{
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{
"id": "mp-773627",
"created_at": "2022-09-04T14:47:00.132122Z",
"structure_string": "Li8 Fe12 Bi4 O32\n1.0\n8.698556 0.013221 0.031115\n0.013963 8.729009 -0.036037\n0.031250 -0.035633 8.719527\nLi Fe Bi O\n8 12 4 32\ndirect\n0.997840 0.005615 0.000173 Li\n0.252952 0.244470 0.248118 Li\n0.255266 0.747075 0.750100 Li\n0.498270 0.000928 0.501269 Li\n0.497909 0.499094 0.999078 Li\n0.747624 0.245929 0.750784 Li\n0.751185 0.748553 0.254353 Li\n0.997580 0.503411 0.498574 Li\n0.109912 0.143145 0.628277 Fe\n0.126890 0.390358 0.865535 Fe\n0.136064 0.626062 0.112738 Fe\n0.357490 0.375623 0.609527 Fe\n0.375845 0.608397 0.361721 Fe\n0.392232 0.860201 0.121154 Fe\n0.606984 0.358385 0.376171 Fe\n0.623105 0.108821 0.140843 Fe\n0.643740 0.876964 0.888934 Fe\n0.858051 0.125890 0.388248 Fe\n0.878023 0.884813 0.634400 Fe\n0.893689 0.643896 0.873222 Fe\n0.126064 0.875907 0.374541 Bi\n0.376577 0.123765 0.875283 Bi\n0.623059 0.623727 0.624903 Bi\n0.870408 0.373251 0.126719 Bi\n0.101534 0.121240 0.386925 O\n0.103598 0.895221 0.624042 O\n0.126412 0.614780 0.889104 O\n0.116533 0.165195 0.862688 O\n0.133667 0.402707 0.090222 O\n0.125511 0.372933 0.639718 O\n0.132928 0.625921 0.339645 O\n0.143860 0.852482 0.124915 O\n0.342179 0.137985 0.620850 O\n0.345079 0.384897 0.850330 O\n0.354095 0.630054 0.127946 O\n0.368782 0.612044 0.596969 O\n0.369898 0.851067 0.363640 O\n0.375536 0.379916 0.380144 O\n0.385378 0.093028 0.130281 O\n0.403834 0.868690 0.886753 O\n0.594337 0.369386 0.614107 O\n0.607536 0.598929 0.367760 O\n0.620332 0.876738 0.120161 O\n0.618863 0.348668 0.139212 O\n0.630166 0.111246 0.903063 O\n0.630431 0.128653 0.370799 O\n0.654712 0.882031 0.649879 O\n0.661185 0.638207 0.881461 O\n0.850917 0.358621 0.382564 O\n0.861780 0.119331 0.152984 O\n0.876389 0.874080 0.857229 O\n0.877535 0.883041 0.407764 O\n0.886306 0.664960 0.637341 O\n0.880804 0.103832 0.621333 O\n0.906778 0.404990 0.865998 O\n0.916342 0.634986 0.109647 O\n",
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"elements": [
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"O"
],
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"density": 5.200879851166543,
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"volume": 662.0504135993601,
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"formula_full": "Li8 Fe12 Bi4 O32",
"formula_reduced": "Li2Fe3BiO8",
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"energy": -384.72871481,
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"updated_at": "2021-11-28T01:37:48.985000Z",
"spacegroup": 1
},
{
"id": "mp-1276311",
"created_at": "2022-09-04T14:47:00.150729Z",
"structure_string": "Ca4 La8 Fe4 O24\n1.0\n-1.697344 -4.704768 3.018874\n7.562018 9.508507 14.173727\n-3.393191 4.785149 0.176455\nCa La Fe O\n4 8 4 24\ndirect\n0.125224 0.375002 0.875480 Ca\n0.869789 0.625079 0.120759 Ca\n0.624518 0.875046 0.375082 Ca\n0.380457 0.124877 0.628695 Ca\n0.187163 0.571585 0.814349 La\n0.940564 0.821606 0.067487 La\n0.698374 0.071565 0.322759 La\n0.443621 0.321328 0.569729 La\n0.063621 0.178432 0.935729 La\n0.806511 0.428559 0.180840 La\n0.552131 0.678483 0.426950 La\n0.307955 0.928411 0.682181 La\n0.496398 0.499900 0.497187 Fe\n0.246149 0.750017 0.746695 Fe\n0.003479 0.999985 0.002979 Fe\n0.754062 0.250070 0.253188 Fe\n0.824019 0.312247 0.993024 O\n0.567919 0.562008 0.237796 O\n0.321105 0.811972 0.489354 O\n0.078296 0.061751 0.744325 O\n0.031895 0.311338 0.544689 O\n0.775110 0.561925 0.787904 O\n0.527803 0.811657 0.041085 O\n0.285872 0.061165 0.296879 O\n0.491341 0.314307 0.188749 O\n0.234672 0.564254 0.433546 O\n0.989118 0.814811 0.685984 O\n0.747199 0.065264 0.940894 O\n0.426204 0.437922 0.757599 O\n0.172166 0.687943 0.005037 O\n0.927555 0.938379 0.260704 O\n0.682777 0.187781 0.512130 O\n0.758479 0.435469 0.561692 O\n0.503569 0.685071 0.808651 O\n0.259210 0.934902 0.063867 O\n0.016360 0.185931 0.316611 O\n0.218302 0.438509 0.206447 O\n0.964385 0.689026 0.452063 O\n0.720969 0.938279 0.709296 O\n0.475657 0.188146 0.961585 O\n",
"nsites": 40,
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"elements": [
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"La",
"Fe",
"O"
],
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"volume": 551.4621099581432,
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"formula_full": "Ca4 La8 Fe4 O24",
"formula_reduced": "CaLa2FeO6",
"formula_anonymous": "ABC2D6",
"energy": -320.40805837,
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"updated_at": "2021-11-28T01:37:50.402000Z",
"spacegroup": 2
},
{
"id": "mp-1174390",
"created_at": "2022-09-04T14:46:58.609232Z",
"structure_string": "Li8 Co6 O14\n1.0\n1.470335 10.610703 0.000000\n-1.470335 10.610703 0.000000\n0.000000 1.673347 7.979737\nLi Co O\n8 6 14\ndirect\n0.500000 0.500000 0.500000 Li\n0.357738 0.357738 0.074993 Li\n0.213919 0.213919 0.646703 Li\n0.069261 0.069261 0.203066 Li\n0.930739 0.930739 0.796934 Li\n0.786081 0.786081 0.353297 Li\n0.642262 0.642262 0.925007 Li\n0.500000 0.500000 0.000000 Li\n0.069627 0.069627 0.726833 Co\n0.930373 0.930373 0.273167 Co\n0.788751 0.788751 0.861279 Co\n0.642589 0.642589 0.427934 Co\n0.357411 0.357411 0.572066 Co\n0.211249 0.211249 0.138721 Co\n0.505987 0.505987 0.745883 O\n0.362031 0.362031 0.323479 O\n0.217838 0.217838 0.899699 O\n0.074713 0.074713 0.485346 O\n0.928155 0.928155 0.061394 O\n0.789191 0.789191 0.617569 O\n0.642949 0.642949 0.180297 O\n0.494013 0.494013 0.254117 O\n0.357051 0.357051 0.819703 O\n0.210809 0.210809 0.382431 O\n0.071845 0.071845 0.938606 O\n0.925287 0.925287 0.514654 O\n0.782162 0.782162 0.100301 O\n0.637969 0.637969 0.676521 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
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"Co",
"O"
],
"chemical_system": "Co-Li-O",
"density": 4.222360005319785,
"density_atomic": 0.11245506058935602,
"volume": 248.98835013077417,
"volume_molar": 5.355153186027451,
"formula_full": "Li8 Co6 O14",
"formula_reduced": "Li4Co3O7",
"formula_anonymous": "A3B4C7",
"energy": -174.26546089,
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"updated_at": "2021-11-28T01:37:45.757000Z",
"spacegroup": 12
},
{
"id": "mp-1226083",
"created_at": "2022-09-04T14:46:59.264656Z",
"structure_string": "Cs1 Mn1 P6 O18\n1.0\n5.332040 0.000000 0.000000\n2.437826 8.756767 0.000000\n2.385488 0.581515 9.071722\nCs Mn P O\n1 1 6 18\ndirect\n0.000000 0.000000 0.000000 Cs\n0.500000 0.000000 0.500000 Mn\n0.860480 0.215663 0.542571 P\n0.624839 0.445994 0.770635 P\n0.139520 0.784337 0.457429 P\n0.375161 0.554006 0.229365 P\n0.250334 0.239031 0.255586 P\n0.749666 0.760969 0.744414 P\n0.213404 0.233412 0.106403 O\n0.557623 0.899489 0.687779 O\n0.786596 0.766588 0.893597 O\n0.442377 0.100511 0.312221 O\n0.796643 0.376432 0.616692 O\n0.203357 0.623568 0.383308 O\n0.072696 0.099411 0.602615 O\n0.740578 0.370014 0.900367 O\n0.927304 0.900589 0.397385 O\n0.259422 0.629986 0.099633 O\n0.966680 0.272687 0.374543 O\n0.637297 0.617552 0.726695 O\n0.033320 0.727313 0.625457 O\n0.362703 0.382448 0.273305 O\n0.594525 0.180385 0.552461 O\n0.339535 0.431323 0.803413 O\n0.405475 0.819615 0.447539 O\n0.660465 0.568677 0.196587 O\n",
"nsites": 26,
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"elements": [
"Cs",
"Mn",
"P",
"O"
],
"chemical_system": "Cs-Mn-O-P",
"density": 2.593982693038883,
"density_atomic": 0.06138276142376508,
"volume": 423.5716901119047,
"volume_molar": 9.810801306942269,
"formula_full": "Cs1 Mn1 P6 O18",
"formula_reduced": "CsMn(PO3)6",
"formula_anonymous": "ABC6D18",
"energy": -193.7018501,
"energy_per_atom": -7.4500711576923075,
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"updated_at": "2021-11-28T01:37:46.953000Z",
"spacegroup": 2
},
{
"id": "mp-1070238",
"created_at": "2022-09-04T14:46:59.364589Z",
"structure_string": "Th1 Si3 Rh1\n1.0\n-2.144413 2.144413 4.844539\n2.144413 -2.144413 4.844539\n2.144413 2.144413 -4.844539\nTh Si Rh\n1 3 1\ndirect\n0.999592 0.999592 0.000000 Th\n0.409702 0.409702 0.000000 Si\n0.264640 0.764640 0.500000 Si\n0.764640 0.264640 0.500000 Si\n0.655425 0.655425 0.000000 Rh\n",
"nsites": 5,
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],
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"volume": 89.11058823322797,
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"formula_full": "Th1 Si3 Rh1",
"formula_reduced": "ThSi3Rh",
"formula_anonymous": "ABC3",
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"updated_at": "2021-11-28T01:37:44.567000Z",
"spacegroup": 107
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{
"id": "mp-6647",
"created_at": "2022-09-04T14:46:59.368455Z",
"structure_string": "Ba2 Y2 Ag2 Se6\n1.0\n2.148425 -7.171130 0.000000\n2.148425 7.171130 0.000000\n0.000000 0.000000 10.813119\nBa Y Ag Se\n2 2 2 6\ndirect\n0.248754 0.751246 0.250000 Ba\n0.751246 0.248754 0.750000 Ba\n0.000000 0.000000 0.000000 Y\n0.000000 0.000000 0.500000 Y\n0.530375 0.469625 0.250000 Ag\n0.469625 0.530375 0.750000 Ag\n0.364544 0.635456 0.550088 Se\n0.635456 0.364544 0.449912 Se\n0.635456 0.364544 0.050088 Se\n0.079589 0.920411 0.750000 Se\n0.920411 0.079589 0.250000 Se\n0.364544 0.635456 0.949912 Se\n",
"nsites": 12,
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"Ag",
"Se"
],
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"volume": 333.1875546457494,
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"formula_full": "Ba2 Y2 Ag2 Se6",
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},
{
"id": "mp-1176088",
"created_at": "2022-09-04T14:46:59.384385Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.947507 0.000000 0.000000\n1.142807 9.688756 0.000000\n0.436563 0.732098 10.114491\nLi Mn Co O\n9 2 5 16\ndirect\n0.877089 0.249814 0.813125 Li\n0.111865 0.755263 0.680818 Li\n0.366702 0.248922 0.556396 Li\n0.618045 0.757790 0.440864 Li\n0.881502 0.248750 0.310911 Li\n0.129191 0.751007 0.190717 Li\n0.375695 0.252104 0.064397 Li\n0.636805 0.742734 0.939384 Li\n0.016174 0.990876 0.501490 Li\n0.993801 0.002501 0.002685 Mn\n0.495239 0.998840 0.741705 Mn\n0.249535 0.500415 0.874692 Co\n0.751453 0.496908 0.623090 Co\n0.248870 0.498341 0.375112 Co\n0.507402 0.001564 0.261868 Co\n0.749186 0.504334 0.127038 Co\n0.405988 0.115361 0.901861 O\n0.681681 0.613850 0.785385 O\n0.961320 0.109442 0.665781 O\n0.185874 0.610187 0.528786 O\n0.439840 0.114840 0.388154 O\n0.656187 0.613481 0.284625 O\n0.916912 0.115731 0.156521 O\n0.187879 0.619435 0.033765 O\n0.322167 0.383110 0.714015 O\n0.564243 0.881046 0.607287 O\n0.841623 0.380925 0.464980 O\n0.090038 0.884713 0.335380 O\n0.305905 0.389946 0.220291 O\n0.581225 0.888951 0.101447 O\n0.823597 0.385533 0.968067 O\n0.026967 0.893289 0.839364 O\n",
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"Co",
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],
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"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
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"energy": -207.95939498,
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"updated_at": "2021-11-28T01:37:48.947000Z",
"spacegroup": 1
},
{
"id": "mp-1217062",
"created_at": "2022-09-04T14:46:59.387071Z",
"structure_string": "Ti3 Nb6 O21\n1.0\n1.929018 10.420200 0.000000\n-1.929018 10.420200 0.000000\n0.000000 6.185213 10.374596\nTi Nb O\n3 6 21\ndirect\n0.706739 0.706739 0.361281 Ti\n0.300164 0.300164 0.633706 Ti\n0.922837 0.922837 0.631988 Ti\n0.818033 0.818033 0.995655 Nb\n0.185200 0.185200 0.993842 Nb\n0.118117 0.118117 0.626603 Nb\n0.883768 0.883768 0.372730 Nb\n0.999888 0.999888 0.998337 Nb\n0.076083 0.076083 0.369744 Nb\n0.950629 0.950629 0.197757 O\n0.050111 0.050111 0.804023 O\n0.626933 0.626933 0.578719 O\n0.372580 0.372580 0.421513 O\n0.289777 0.289777 0.004883 O\n0.708748 0.708748 0.998580 O\n0.098984 0.098984 0.987169 O\n0.899916 0.899916 0.017422 O\n0.750699 0.750699 0.194088 O\n0.248373 0.248373 0.806134 O\n0.825758 0.825758 0.595404 O\n0.173369 0.173369 0.403594 O\n0.974228 0.974228 0.418944 O\n0.021605 0.021605 0.583031 O\n0.124768 0.124768 0.189906 O\n0.873791 0.873791 0.811220 O\n0.399568 0.399568 0.626949 O\n0.598346 0.598346 0.376740 O\n0.500101 0.500101 0.001396 O\n0.209743 0.209743 0.619943 O\n0.791144 0.791144 0.378697 O\n",
"nsites": 30,
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],
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"density": 4.128815752960616,
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"volume": 417.0743908859822,
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"formula_full": "Ti3 Nb6 O21",
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"spacegroup": 8
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{
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