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{
"id": "mp-865472",
"created_at": "2022-09-04T14:45:18.342928Z",
"structure_string": "V1 Si1 Tc2\n1.0\n0.000000 2.996723 2.996723\n2.996723 0.000000 2.996723\n2.996723 2.996723 0.000000\nV Si Tc\n1 1 2\ndirect\n0.000000 0.000000 0.000000 V\n0.500000 0.500000 0.500000 Si\n0.250000 0.250000 0.250000 Tc\n0.750000 0.750000 0.750000 Tc\n",
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"formula_full": "V1 Si1 Tc2",
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{
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"structure_string": "Mg4 Nb2 N6\n1.0\n3.003276 -5.099148 0.000000\n3.003276 5.099148 0.000000\n0.000000 0.000000 5.304617\nMg Nb N\n4 2 6\ndirect\n0.992538 0.330660 0.982576 Mg\n0.330660 0.992538 0.982576 Mg\n0.007462 0.669340 0.482576 Mg\n0.669340 0.007462 0.482576 Mg\n0.667977 0.667977 0.981522 Nb\n0.332023 0.332023 0.481522 Nb\n0.018879 0.331430 0.382173 N\n0.331430 0.018879 0.382173 N\n0.981121 0.668570 0.882173 N\n0.668570 0.981121 0.882173 N\n0.653165 0.653165 0.360980 N\n0.346835 0.346835 0.860980 N\n",
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],
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"volume": 162.4713882238897,
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"formula_full": "Mg4 Nb2 N6",
"formula_reduced": "Mg2NbN3",
"formula_anonymous": "AB2C3",
"energy": -90.24535945,
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"updated_at": "2021-11-28T01:36:58.498000Z",
"spacegroup": 36
},
{
"id": "mp-1224003",
"created_at": "2022-09-04T14:45:18.348113Z",
"structure_string": "Ho3 Mn3 Ga2 Si1\n1.0\n3.462124 -5.996574 0.000000\n3.462124 5.996574 0.000000\n0.000000 0.000000 4.145170\nHo Mn Ga Si\n3 3 2 1\ndirect\n0.004118 0.426583 0.500000 Ho\n0.573417 0.577534 0.500000 Ho\n0.422466 0.995882 0.500000 Ho\n0.010855 0.772762 0.000000 Mn\n0.227238 0.238093 0.000000 Mn\n0.761907 0.989145 0.000000 Mn\n0.000000 0.000000 0.500000 Ga\n0.666667 0.333333 0.000000 Ga\n0.333333 0.666667 0.000000 Si\n",
"nsites": 9,
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"elements": [
"Ho",
"Mn",
"Ga",
"Si"
],
"chemical_system": "Ga-Ho-Mn-Si",
"density": 7.980097089241849,
"density_atomic": 0.05229068745270476,
"volume": 172.11477680686852,
"volume_molar": 11.516660142299395,
"formula_full": "Ho3 Mn3 Ga2 Si1",
"formula_reduced": "Ho3Mn3Ga2Si",
"formula_anonymous": "AB2C3D3",
"energy": -55.80720301,
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"updated_at": "2021-11-28T01:36:57.172000Z",
"spacegroup": 174
},
{
"id": "mp-569970",
"created_at": "2022-09-04T14:45:18.358060Z",
"structure_string": "Zr2 Hg6 Se4 Br12\n1.0\n7.793283 0.000000 0.000000\n0.000000 7.187285 0.000000\n0.000000 0.484507 13.887218\nZr Hg Se Br\n2 6 4 12\ndirect\n0.000000 0.500000 0.000000 Zr\n0.500000 0.500000 0.500000 Zr\n0.199859 0.007114 0.238602 Hg\n0.800141 0.992886 0.761398 Hg\n0.300141 0.007114 0.738602 Hg\n0.699859 0.992886 0.261398 Hg\n0.500000 0.000000 0.000000 Hg\n0.000000 0.000000 0.500000 Hg\n0.541903 0.162208 0.831909 Se\n0.958097 0.162208 0.331909 Se\n0.458097 0.837792 0.168091 Se\n0.041903 0.837792 0.668091 Se\n0.202425 0.369078 0.563687 Br\n0.050187 0.356441 0.829305 Br\n0.449813 0.356441 0.329305 Br\n0.702425 0.630922 0.936313 Br\n0.297575 0.369078 0.063687 Br\n0.146510 0.817977 0.938780 Br\n0.550187 0.643559 0.670695 Br\n0.853490 0.182023 0.061220 Br\n0.797575 0.630922 0.436313 Br\n0.646510 0.182023 0.561220 Br\n0.949813 0.643559 0.170695 Br\n0.353490 0.817977 0.438780 Br\n",
"nsites": 24,
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"elements": [
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"Se",
"Br"
],
"chemical_system": "Br-Hg-Se-Zr",
"density": 5.679897820314794,
"density_atomic": 0.030853943152648527,
"volume": 777.8584371294475,
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"formula_full": "Zr2 Hg6 Se4 Br12",
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"energy": -79.87506149999999,
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"updated_at": "2021-11-28T01:37:00Z",
"spacegroup": 14
},
{
"id": "mp-34806",
"created_at": "2022-09-04T14:45:18.359802Z",
"structure_string": "Na3 Y3 F12\n1.0\n3.038375 -5.262620 0.000000\n3.038375 5.262620 0.000000\n0.000000 0.000000 7.092449\nNa Y F\n3 3 12\ndirect\n0.000000 0.000000 0.391670 Na\n0.000000 0.000000 0.820974 Na\n0.666667 0.333333 0.617991 Na\n0.333333 0.666667 0.371799 Y\n0.333333 0.666667 0.865009 Y\n0.666667 0.333333 0.117716 Y\n0.088226 0.694297 0.118641 F\n0.108985 0.724205 0.617957 F\n0.305703 0.393929 0.118641 F\n0.275795 0.384780 0.617957 F\n0.606071 0.911774 0.118641 F\n0.615220 0.891015 0.617957 F\n0.398749 0.073662 0.353706 F\n0.397598 0.073211 0.882643 F\n0.674914 0.601251 0.353706 F\n0.675613 0.602402 0.882643 F\n0.926338 0.325086 0.353706 F\n0.926789 0.324387 0.882643 F\n",
"nsites": 18,
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"elements": [
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"Y",
"F"
],
"chemical_system": "F-Na-Y",
"density": 4.126697553255273,
"density_atomic": 0.0793602271076109,
"volume": 226.81386704693216,
"volume_molar": 7.588361298203061,
"formula_full": "Na3 Y3 F12",
"formula_reduced": "NaYF4",
"formula_anonymous": "ABC4",
"energy": -117.55559332,
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"updated_at": "2021-11-28T01:37:02.542000Z",
"spacegroup": 143
},
{
"id": "mp-695477",
"created_at": "2022-09-04T14:45:18.361494Z",
"structure_string": "Ca12 La8 Ti10 Cr10 O60\n1.0\n5.526776 0.009978 0.000331\n0.009824 5.551980 0.003156\n0.002249 0.022194 38.443013\nCa La Ti Cr O\n12 8 10 10 60\ndirect\n0.488036 0.467686 0.348122 Ca\n0.488244 0.467180 0.151875 Ca\n0.487602 0.466029 0.551127 Ca\n0.487546 0.467415 0.948917 Ca\n0.511318 0.532280 0.250031 Ca\n0.509009 0.536320 0.648249 Ca\n0.509544 0.534291 0.851632 Ca\n0.989363 0.026685 0.050370 Ca\n0.989535 0.028523 0.250031 Ca\n0.988935 0.026741 0.449587 Ca\n0.991867 0.026754 0.649338 Ca\n0.990342 0.026940 0.850557 Ca\n0.005693 0.980478 0.150835 La\n0.006282 0.980549 0.349116 La\n0.006337 0.980106 0.550150 La\n0.005877 0.980321 0.750124 La\n0.007042 0.979950 0.949873 La\n0.491712 0.475907 0.750126 La\n0.506160 0.525371 0.050565 La\n0.506621 0.525177 0.449394 La\n0.000401 0.499388 0.000027 Ti\n0.998043 0.500611 0.201735 Ti\n0.996822 0.499885 0.600478 Ti\n0.995483 0.500168 0.802540 Ti\n0.000292 0.499533 0.101123 Ti\n0.997920 0.500639 0.298379 Ti\n0.000177 0.499363 0.398818 Ti\n0.000481 0.499422 0.499853 Ti\n0.995437 0.500109 0.697562 Ti\n0.996897 0.499919 0.899455 Ti\n0.500750 0.999758 0.100199 Cr\n0.500561 0.999773 0.000125 Cr\n0.499664 0.999830 0.298958 Cr\n0.499445 0.999722 0.201109 Cr\n0.500779 0.999787 0.399811 Cr\n0.500067 0.000056 0.600589 Cr\n0.499527 -0.000041 0.899166 Cr\n0.500257 0.999640 0.499715 Cr\n0.499067 0.999961 0.698499 Cr\n0.499039 0.999764 0.801633 Cr\n0.072106 0.486404 0.049817 O\n0.085628 0.483283 0.249881 O\n0.072151 0.486399 0.450255 O\n0.085399 0.482014 0.649973 O\n0.085552 0.482022 0.849999 O\n0.225858 0.229278 0.191622 O\n0.226021 0.228999 0.591643 O\n0.228072 0.233312 0.391818 O\n0.228332 0.233121 0.108212 O\n0.225056 0.229759 0.308275 O\n0.227164 0.231685 0.791344 O\n0.228470 0.232971 0.991624 O\n0.228327 0.232956 0.508467 O\n0.227243 0.231479 0.708668 O\n0.225707 0.229321 0.908353 O\n0.269801 0.724889 0.191267 O\n0.272997 0.720917 0.391512 O\n0.269273 0.724355 0.308630 O\n0.271567 0.724035 0.591321 O\n0.273138 0.721087 0.108508 O\n0.272762 0.721391 0.991350 O\n0.267224 0.726581 0.791488 O\n0.272661 0.721295 0.508731 O\n0.267335 0.726791 0.708528 O\n0.270989 0.723550 0.908689 O\n0.413628 0.984363 0.049908 O\n0.412044 0.981201 0.249812 O\n0.409900 0.978719 0.649488 O\n0.413886 0.984596 0.450168 O\n0.410789 0.979804 0.850759 O\n0.578015 0.016266 0.349296 O\n0.577987 0.016380 0.150849 O\n0.578820 0.017462 0.550559 O\n0.575482 0.010456 0.749987 O\n0.578312 0.016990 0.949267 O\n0.735007 0.272289 0.091838 O\n0.732426 0.275616 0.291306 O\n0.734754 0.272283 0.008217 O\n0.732154 0.275050 0.891344 O\n0.731819 0.275006 0.208569 O\n0.734931 0.272282 0.491885 O\n0.730397 0.276153 0.691679 O\n0.731669 0.274683 0.608657 O\n0.735125 0.272513 0.408234 O\n0.730542 0.276287 0.808304 O\n0.779238 0.771243 0.091350 O\n0.778829 0.771649 0.008622 O\n0.779648 0.774122 0.208685 O\n0.780319 0.773652 0.291182 O\n0.779150 0.771625 0.491465 O\n0.776967 0.769964 0.691565 O\n0.779402 0.771118 0.408704 O\n0.780301 0.774393 0.608792 O\n0.777171 0.769653 0.808409 O\n0.780737 0.774283 0.891226 O\n0.918767 0.510710 0.150010 O\n0.918693 0.510667 0.350000 O\n0.918194 0.510788 0.550421 O\n0.929684 0.507130 0.749961 O\n0.918204 0.510718 0.949711 O\n",
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"volume": 1179.6023880521375,
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"formula_full": "Ca12 La8 Ti10 Cr10 O60",
"formula_reduced": "Ca6La4Ti5Cr5O30",
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{
"id": "mp-755285",
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"structure_string": "Fe4 H4 O8\n1.0\n-4.603712 2.657747 0.008092\n-3.081126 -5.336252 0.001405\n-1.538377 2.665612 4.799133\nFe H O\n4 4 8\ndirect\n0.502086 0.748987 0.998605 Fe\n0.002123 0.500294 0.998528 Fe\n0.502059 0.248996 0.998670 Fe\n0.002099 0.000319 0.998596 Fe\n0.056608 0.636656 0.552210 H\n0.556659 0.389680 0.552196 H\n0.056600 0.136641 0.552226 H\n0.556637 0.889693 0.552209 H\n0.574116 0.542965 0.182642 O\n0.074090 0.298234 0.182637 O\n0.574110 0.042962 0.182654 O\n0.074097 0.798223 0.182627 O\n0.955652 0.688885 0.756411 O\n0.455652 0.439320 0.756402 O\n0.955646 0.188879 0.756421 O\n0.455647 0.939328 0.756411 O\n",
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"elements": [
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],
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"density": 3.7572021259980244,
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"volume": 157.07622902102386,
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"formula_full": "Fe4 H4 O8",
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{
"id": "mp-1221608",
"created_at": "2022-09-04T14:45:18.364266Z",
"structure_string": "Mo6 Pb1 Se4 S4\n1.0\n6.711331 0.000000 0.000000\n0.121114 6.767517 0.000000\n0.158064 0.201783 6.811761\nMo Pb Se S\n6 1 4 4\ndirect\n0.566188 0.238944 0.426667 Mo\n0.423030 0.561751 0.237935 Mo\n0.231819 0.417633 0.564397 Mo\n0.436912 0.761172 0.575578 Mo\n0.579025 0.433425 0.765388 Mo\n0.770533 0.575747 0.436793 Mo\n0.999395 0.007044 0.991609 Pb\n0.626080 0.882053 0.245664 Se\n0.244955 0.620302 0.880866 Se\n0.237972 0.239242 0.248197 Se\n0.762729 0.755439 0.753687 Se\n0.130675 0.729362 0.381953 S\n0.383423 0.127672 0.734650 S\n0.735501 0.384479 0.132518 S\n0.871766 0.265736 0.624100 S\n",
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{
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}