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{
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{
"id": "mp-1346860",
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"structure_string": "Ta2 Mn2 Zn4 O12\n1.0\n7.591995 0.000000 0.000000\n0.000000 5.279849 0.000000\n0.000000 0.557431 5.453390\nTa Mn Zn O\n2 2 4 12\ndirect\n0.000000 0.000000 0.500000 Ta\n0.500000 0.000000 0.500000 Ta\n0.000000 0.500000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.750000 0.984136 0.031775 Zn\n0.750000 0.498658 0.553698 Zn\n0.250000 0.501342 0.446302 Zn\n0.250000 0.015864 0.968225 Zn\n0.439194 0.176793 0.172739 O\n0.571717 0.700873 0.334815 O\n0.560806 0.823207 0.827261 O\n0.071717 0.299127 0.665185 O\n0.250000 0.866362 0.543260 O\n0.428283 0.299127 0.665185 O\n0.928283 0.700873 0.334815 O\n0.060806 0.176793 0.172739 O\n0.750000 0.372878 0.927434 O\n0.939194 0.823207 0.827261 O\n0.250000 0.627122 0.072566 O\n0.750000 0.133638 0.456740 O\n",
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{
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"structure_string": "Cd4 Mo6 O16\n1.0\n3.203944 -5.549394 0.000000\n3.203944 5.549394 0.000000\n0.000000 0.000000 10.344987\nCd Mo O\n4 6 16\ndirect\n0.666667 0.333333 0.960831 Cd\n0.333333 0.666667 0.460831 Cd\n0.666667 0.333333 0.352540 Cd\n0.333333 0.666667 0.852540 Cd\n0.836634 0.673267 0.641299 Mo\n0.836634 0.163366 0.641299 Mo\n0.163366 0.326733 0.141299 Mo\n0.326733 0.163366 0.641299 Mo\n0.163366 0.836634 0.141299 Mo\n0.673267 0.836634 0.141299 Mo\n0.523017 0.046035 0.529681 O\n0.523017 0.476983 0.529681 O\n0.476983 0.953965 0.029681 O\n0.953965 0.476983 0.529681 O\n0.476983 0.523017 0.029681 O\n0.046035 0.523017 0.029681 O\n0.159476 0.318952 0.732277 O\n0.159476 0.840524 0.732277 O\n0.840524 0.681048 0.232277 O\n0.681048 0.840524 0.732277 O\n0.840524 0.159476 0.232277 O\n0.318952 0.159476 0.232277 O\n0.000000 0.000000 0.038284 O\n0.000000 0.000000 0.538284 O\n0.666667 0.333333 0.747174 O\n0.333333 0.666667 0.247174 O\n",
"nsites": 26,
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"elements": [
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"Mo",
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],
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"density": 5.783634299072091,
"density_atomic": 0.07067778428264279,
"volume": 367.866653770938,
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"formula_full": "Cd4 Mo6 O16",
"formula_reduced": "Cd2Mo3O8",
"formula_anonymous": "A2B3C8",
"energy": -194.65633255,
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"updated_at": "2021-11-28T01:38:26.880000Z",
"spacegroup": 186
},
{
"id": "mp-1213119",
"created_at": "2022-09-04T14:48:14.129450Z",
"structure_string": "Dy2 Cu1 Si4 O12\n1.0\n-4.823846 0.000000 0.000000\n1.600072 6.936808 0.000000\n-0.486510 -3.232873 -7.135130\nDy Cu Si O\n2 1 4 12\ndirect\n0.962832 0.772124 0.550207 Dy\n0.037168 0.227876 0.449793 Dy\n0.000000 0.000000 0.000000 Cu\n0.425392 0.610230 0.796501 Si\n0.574608 0.389770 0.203499 Si\n0.545321 0.178907 0.786457 Si\n0.454679 0.821093 0.213543 Si\n0.735817 0.764095 0.804512 O\n0.264183 0.235905 0.195488 O\n0.711312 0.300035 0.994669 O\n0.288688 0.699965 0.005331 O\n0.779754 0.423136 0.374847 O\n0.220246 0.576864 0.625153 O\n0.742932 0.988573 0.205231 O\n0.257068 0.011427 0.794769 O\n0.443736 0.359087 0.735353 O\n0.556264 0.640913 0.264647 O\n0.765048 0.074397 0.627178 O\n0.234952 0.925603 0.372822 O\n",
"nsites": 19,
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"elements": [
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"Si",
"O"
],
"chemical_system": "Cu-Dy-O-Si",
"density": 4.818952278535984,
"density_atomic": 0.07957902282684265,
"volume": 238.75638736281576,
"volume_molar": 7.567497747620851,
"formula_full": "Dy2 Cu1 Si4 O12",
"formula_reduced": "Dy2Cu(SiO3)4",
"formula_anonymous": "AB2C4D12",
"energy": -155.91514033,
"energy_per_atom": -8.206060017368422,
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"updated_at": "2021-11-28T01:38:46.573000Z",
"spacegroup": 2
},
{
"id": "mp-1516247",
"created_at": "2022-09-04T14:47:56.605245Z",
"structure_string": "K1 Ca1 Zr1 Sb1 O6\n1.0\n0.000000 -4.086583 -4.086583\n4.086583 0.000000 -4.086583\n4.086583 -4.086583 0.000000\nK Ca Zr Sb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Ca\n0.500000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 Sb\n0.756129 0.243871 0.243871 O\n0.243871 0.756129 0.756129 O\n0.756129 0.243871 0.756129 O\n0.243871 0.756129 0.243871 O\n0.756129 0.756129 0.243871 O\n0.243871 0.243871 0.756129 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
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"Ca",
"Zr",
"Sb",
"O"
],
"chemical_system": "Ca-K-O-Sb-Zr",
"density": 4.722209131498714,
"density_atomic": 0.07326373111135298,
"volume": 136.49318494032303,
"volume_molar": 8.219811724913376,
"formula_full": "K1 Ca1 Zr1 Sb1 O6",
"formula_reduced": "KCaZrSbO6",
"formula_anonymous": "ABCDE6",
"energy": -73.47502787,
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"updated_at": "2021-11-28T01:38:18.254000Z",
"spacegroup": 216
},
{
"id": "mp-1183438",
"created_at": "2022-09-04T14:47:56.609535Z",
"structure_string": "Ba3 Ce1\n1.0\n-2.955211 2.955211 6.075635\n2.955211 -2.955211 6.075635\n2.955211 2.955211 -6.075635\nBa Ce\n3 1\ndirect\n0.750000 0.250000 0.500000 Ba\n0.250000 0.750000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.000000 Ce\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ba",
"Ce"
],
"chemical_system": "Ba-Ce",
"density": 4.3195233779691415,
"density_atomic": 0.018846527191584316,
"volume": 212.24069343587877,
"volume_molar": 31.953583271771752,
"formula_full": "Ba3 Ce1",
"formula_reduced": "Ba3Ce",
"formula_anonymous": "AB3",
"energy": -10.48797438,
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"energy_uncorrected": -10.48797438,
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"updated_at": "2021-11-28T01:38:21.748000Z",
"spacegroup": 139
},
{
"id": "mp-1219920",
"created_at": "2022-09-04T14:47:56.638845Z",
"structure_string": "Pd1 Au1\n1.0\n4.721328 -1.445066 0.000000\n4.721328 1.445066 0.000000\n4.279033 0.000000 2.463540\nPd Au\n1 1\ndirect\n0.500000 0.500000 0.500000 Pd\n0.000000 0.000000 0.000000 Au\n",
"nsites": 2,
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],
"chemical_system": "Au-Pd",
"density": 14.986629763288876,
"density_atomic": 0.059496103786796255,
"volume": 33.6156466172471,
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"formula_full": "Pd1 Au1",
"formula_reduced": "PdAu",
"formula_anonymous": "AB",
"energy": -8.577147,
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"updated_at": "2021-11-28T01:38:18.982000Z",
"spacegroup": 166
},
{
"id": "mp-1225424",
"created_at": "2022-09-04T14:47:56.681069Z",
"structure_string": "Dy4 Cr1 S7\n1.0\n0.000000 -3.810796 0.000000\n-6.007249 -1.905398 1.685405\n-0.016164 0.000000 -11.340649\nDy Cr S\n4 1 7\ndirect\n0.693440 0.613121 0.209366 Dy\n0.305980 0.388040 0.801292 Dy\n0.998998 0.002004 0.007625 Dy\n0.111944 0.776113 0.562611 Dy\n0.884828 0.230344 0.424695 Cr\n0.030708 0.938583 0.232504 S\n0.963154 0.073693 0.784313 S\n0.747282 0.505435 0.632644 S\n0.274377 0.451246 0.353063 S\n0.336399 0.327201 0.053281 S\n0.660140 0.679720 0.948236 S\n0.492750 0.014499 0.490370 S\n",
"nsites": 12,
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"elements": [
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"Cr",
"S"
],
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"density": 5.92336807613659,
"density_atomic": 0.04620387153529705,
"volume": 259.7184954692098,
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"formula_full": "Dy4 Cr1 S7",
"formula_reduced": "Dy4CrS7",
"formula_anonymous": "AB4C7",
"energy": -81.73421219,
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"updated_at": "2021-11-28T01:38:17.277000Z",
"spacegroup": 8
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{
"id": "mp-759279",
"created_at": "2022-09-04T14:47:56.690851Z",
"structure_string": "Li9 Cr4 B8 O24\n1.0\n6.017287 0.000000 0.000000\n-0.020092 8.946004 0.000000\n-0.018719 -3.805907 8.673609\nLi Cr B O\n9 4 8 24\ndirect\n0.290511 0.130096 0.929580 Li\n0.068087 0.291287 0.823429 Li\n0.252243 0.145979 0.416444 Li\n0.725182 0.379067 0.498583 Li\n0.251597 0.614446 0.988368 Li\n0.743835 0.381399 0.016011 Li\n0.241954 0.609794 0.487444 Li\n0.586867 0.724784 0.661597 Li\n0.911920 0.726186 0.158530 Li\n0.534617 0.227659 0.719091 Cr\n0.038380 0.764149 0.779656 Cr\n0.457713 0.768000 0.279988 Cr\n0.969400 0.229347 0.218510 Cr\n0.720418 0.049554 0.924426 B\n0.782688 0.052919 0.422148 B\n0.347642 0.455909 0.691665 B\n0.841995 0.538774 0.806286 B\n0.155772 0.453985 0.188017 B\n0.653562 0.541855 0.307354 B\n0.222162 0.948898 0.583411 B\n0.277593 0.948465 0.080332 B\n0.602731 0.171238 0.899988 O\n0.257698 0.103006 0.703531 O\n0.723185 0.089709 0.576572 O\n0.902086 0.174348 0.400635 O\n0.227019 0.096551 0.197298 O\n0.784549 0.391720 0.812896 O\n0.336388 0.421429 0.823914 O\n0.779746 0.087980 0.078015 O\n0.437913 0.322363 0.569218 O\n0.726620 0.398687 0.304823 O\n0.955741 0.657968 0.927514 O\n0.157352 0.420926 0.318222 O\n0.816248 0.572381 0.676784 O\n0.071134 0.321166 0.057711 O\n0.294725 0.601047 0.688121 O\n0.537634 0.661615 0.426858 O\n0.236054 0.924462 0.930828 O\n0.671177 0.586105 0.180353 O\n0.206103 0.603138 0.187975 O\n0.768461 0.901865 0.814082 O\n0.125890 0.823908 0.604867 O\n0.297464 0.934089 0.437044 O\n0.731244 0.903668 0.312035 O\n0.365580 0.825920 0.117223 O\n",
"nsites": 45,
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"elements": [
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"Cr",
"B",
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],
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"density": 2.6350864265618217,
"density_atomic": 0.09637909836531919,
"volume": 466.90621476277147,
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"formula_full": "Li9 Cr4 B8 O24",
"formula_reduced": "Li9Cr4(BO3)8",
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"energy": -341.05951358,
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"spacegroup": 1
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{
"id": "mp-1048243",
"created_at": "2022-09-04T14:47:56.695060Z",
"structure_string": "V4 Zn4 P8 O28\n1.0\n8.561482 0.000000 0.000000\n0.000000 7.114961 0.000000\n0.000000 3.602239 8.458716\nV Zn P O\n4 4 8 28\ndirect\n0.073813 0.235502 0.390156 V\n0.926187 0.764498 0.609844 V\n0.573813 0.764498 0.109844 V\n0.426187 0.235502 0.890156 V\n0.943165 0.698087 0.183546 Zn\n0.443165 0.301913 0.316454 Zn\n0.556835 0.698087 0.683546 Zn\n0.056835 0.301913 0.816454 Zn\n0.733456 0.061436 0.757554 P\n0.224135 0.532624 0.030260 P\n0.766544 0.061436 0.257554 P\n0.275865 0.532624 0.530260 P\n0.233456 0.938564 0.742446 P\n0.724135 0.467376 0.469740 P\n0.775865 0.467376 0.969740 P\n0.266544 0.938564 0.242446 P\n0.175837 0.748507 0.898504 O\n0.611272 0.111322 0.311705 O\n0.888728 0.111322 0.811705 O\n0.384403 0.549161 0.100723 O\n0.824163 0.251493 0.101496 O\n0.100004 0.973594 0.623145 O\n0.615597 0.450839 0.899277 O\n0.090976 0.489006 0.151938 O\n0.271076 0.378701 0.450769 O\n0.899996 0.026406 0.376855 O\n0.399996 0.973594 0.123145 O\n0.760828 0.883855 0.201021 O\n0.260828 0.116145 0.298979 O\n0.324163 0.748507 0.398504 O\n0.600004 0.026406 0.876855 O\n0.111272 0.888678 0.188295 O\n0.239172 0.116145 0.798979 O\n0.909024 0.510994 0.848062 O\n0.228924 0.378701 0.950769 O\n0.771076 0.621299 0.049231 O\n0.884403 0.450839 0.399277 O\n0.409024 0.489006 0.651938 O\n0.590976 0.510994 0.348062 O\n0.388728 0.888678 0.688295 O\n0.739172 0.883855 0.701021 O\n0.115597 0.549161 0.600723 O\n0.728924 0.621299 0.549231 O\n0.675837 0.251493 0.601496 O\n",
"nsites": 44,
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],
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"volume": 515.2593907425056,
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"formula_full": "V4 Zn4 P8 O28",
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"formula_anonymous": "ABC2D7",
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"spacegroup": 14
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{
"id": "mp-1174786",
"created_at": "2022-09-04T14:47:56.609609Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n9.970329 2.549567 0.000000\n-9.970329 2.549567 0.000000\n0.000000 1.844973 4.804913\nLi Mn Co O\n8 2 4 14\ndirect\n0.929965 0.070035 0.500000 Li\n0.358009 0.641991 0.500000 Li\n0.787513 0.212487 0.500000 Li\n0.213157 0.786843 0.500000 Li\n0.637905 0.362095 0.500000 Li\n0.072245 0.927755 0.500000 Li\n0.502444 0.497556 0.500000 Li\n0.570967 0.429033 0.000000 Li\n0.000854 0.999146 0.000000 Mn\n0.712721 0.287279 0.000000 Mn\n0.428651 0.571349 0.000000 Co\n0.857510 0.142490 0.000000 Co\n0.286410 0.713590 0.000000 Co\n0.142280 0.857720 0.000000 Co\n0.701827 0.845525 0.231314 O\n0.130739 0.418533 0.224296 O\n0.561286 0.988923 0.230171 O\n0.967934 0.538956 0.213763 O\n0.394915 0.098916 0.221735 O\n0.850790 0.708879 0.231584 O\n0.243754 0.252142 0.215415 O\n0.154475 0.298173 0.768686 O\n0.581467 0.869261 0.775704 O\n0.011077 0.438714 0.769829 O\n0.461044 0.032066 0.786237 O\n0.901084 0.605085 0.778265 O\n0.291121 0.149210 0.768416 O\n0.747858 0.756246 0.784585 O\n",
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"elements": [
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"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
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},
{
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"structure_string": "Pr5 Mg1\n1.0\n6.071536 -3.193971 0.000000\n6.071536 3.193971 0.000000\n4.391327 0.000000 5.270792\nPr Mg\n5 1\ndirect\n0.134732 0.865268 0.500000 Pr\n0.500000 0.134732 0.865268 Pr\n0.865268 0.500000 0.134732 Pr\n0.660266 0.660266 0.660266 Pr\n0.339734 0.339734 0.339734 Pr\n0.000000 0.000000 0.000000 Mg\n",
"nsites": 6,
"nelements": 2,
"elements": [
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"Mg"
],
"chemical_system": "Mg-Pr",
"density": 5.920355923875324,
"density_atomic": 0.0293505222708982,
"volume": 204.4256638645628,
"volume_molar": 20.518002045814047,
"formula_full": "Pr5 Mg1",
"formula_reduced": "Pr5Mg",
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{
"id": "mp-866008",
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"structure_string": "Dy2 Tl1 Ag1\n1.0\n0.000000 3.726711 3.726711\n3.726711 0.000000 3.726711\n3.726711 3.726711 0.000000\nDy Tl Ag\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Dy\n0.250000 0.250000 0.250000 Dy\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Ag\n",
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"elements": [
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"chemical_system": "Ag-Dy-Tl",
"density": 10.222398860872513,
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"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:38:19.464000Z",
"spacegroup": 225
}
]
}