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{
"id": "mp-29370",
"created_at": "2022-09-04T14:48:25.982696Z",
"structure_string": "Na12 B4 P8\n1.0\n9.305519 0.000000 0.000000\n0.000000 7.009180 0.000000\n0.000000 3.271319 8.556511\nNa B P\n12 4 8\ndirect\n0.286597 0.736219 0.182394 Na\n0.069321 0.243319 0.022025 Na\n0.430679 0.243319 0.522025 Na\n0.569321 0.756681 0.477975 Na\n0.972904 0.778255 0.388787 Na\n0.472904 0.221745 0.111213 Na\n0.027096 0.221745 0.611213 Na\n0.527096 0.778255 0.888787 Na\n0.213403 0.736219 0.682394 Na\n0.713403 0.263781 0.817606 Na\n0.930679 0.756681 0.977975 Na\n0.786597 0.263781 0.317606 Na\n0.171332 0.224845 0.317762 B\n0.671332 0.775155 0.182238 B\n0.328668 0.224845 0.817762 B\n0.828668 0.775155 0.682238 B\n0.438602 0.446674 0.768349 P\n0.938602 0.553326 0.731651 P\n0.561398 0.553326 0.231651 P\n0.061398 0.446674 0.268349 P\n0.275508 0.997276 0.364662 P\n0.775508 0.002724 0.135338 P\n0.724492 0.002724 0.635338 P\n0.224492 0.997276 0.864662 P\n",
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{
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"structure_string": "Ga4 P8 H60 C20 N8 O32\n1.0\n15.468246 0.000000 0.000000\n0.000000 9.099018 0.000000\n0.000000 8.980658 9.200829\nGa P H C N O\n4 8 60 20 8 32\ndirect\n0.995709 0.264388 0.244151 Ga\n0.504291 0.264388 0.744151 Ga\n0.004291 0.735612 0.755849 Ga\n0.495709 0.735612 0.255849 Ga\n0.912461 0.847426 0.497023 P\n0.587539 0.847426 0.997023 P\n0.087539 0.152574 0.502977 P\n0.412461 0.152574 0.002977 P\n0.891973 0.661715 0.995643 P\n0.608027 0.661715 0.495643 P\n0.108027 0.338285 0.004357 P\n0.391973 0.338285 0.504357 P\n0.797730 0.712702 0.487479 H\n0.702270 0.712702 0.987479 H\n0.202270 0.287298 0.512521 H\n0.297730 0.287298 0.012521 H\n0.810772 0.131068 0.486482 H\n0.689228 0.131068 0.986482 H\n0.189228 0.868932 0.513518 H\n0.310772 0.868932 0.013518 H\n0.676065 0.459925 0.350416 H\n0.823935 0.459925 0.850416 H\n0.323935 0.540075 0.649584 H\n0.176065 0.540075 0.149584 H\n0.758650 0.455427 0.255360 H\n0.741350 0.455427 0.755360 H\n0.241350 0.544573 0.744640 H\n0.258650 0.544573 0.244640 H\n0.620035 0.314355 0.255333 H\n0.879965 0.314355 0.755333 H\n0.379965 0.685645 0.744667 H\n0.120035 0.685645 0.244667 H\n0.704797 0.126762 0.346649 H\n0.795203 0.126762 0.846649 H\n0.295203 0.873238 0.653351 H\n0.204797 0.873238 0.153351 H\n0.581730 0.962846 0.486161 H\n0.918270 0.962846 0.986161 H\n0.418270 0.037154 0.513839 H\n0.081730 0.037154 0.013839 H\n0.557421 0.148835 0.485747 H\n0.942579 0.148835 0.985747 H\n0.442579 0.851165 0.514253 H\n0.057421 0.851165 0.014253 H\n0.704724 0.854540 0.625195 H\n0.795276 0.854540 0.125195 H\n0.295276 0.145460 0.374805 H\n0.204724 0.145460 0.874805 H\n0.619228 0.866576 0.713383 H\n0.880772 0.866576 0.213383 H\n0.380772 0.133424 0.286617 H\n0.119228 0.133424 0.786617 H\n0.758408 0.008168 0.711987 H\n0.741592 0.008168 0.211987 H\n0.241592 0.991832 0.288013 H\n0.258408 0.991832 0.788013 H\n0.676136 0.200910 0.615347 H\n0.823864 0.200910 0.115347 H\n0.323864 0.799090 0.384653 H\n0.176136 0.799090 0.884653 H\n0.870164 0.266307 0.579396 H\n0.629836 0.266307 0.079396 H\n0.129836 0.733693 0.420604 H\n0.370164 0.733693 0.920604 H\n0.790209 0.467493 0.479267 H\n0.709791 0.467493 0.979267 H\n0.209791 0.532507 0.520733 H\n0.290209 0.532507 0.020733 H\n0.871377 0.452829 0.386113 H\n0.628623 0.452829 0.886113 H\n0.128623 0.547171 0.613887 H\n0.371377 0.547171 0.113887 H\n0.716183 0.359583 0.350879 C\n0.783817 0.359583 0.850879 C\n0.283817 0.640417 0.649121 C\n0.216183 0.640417 0.149121 C\n0.662755 0.220266 0.350333 C\n0.837245 0.220266 0.850333 C\n0.337245 0.779734 0.649667 C\n0.162755 0.779734 0.149667 C\n0.662525 0.957294 0.619153 C\n0.837475 0.957294 0.119153 C\n0.337475 0.042706 0.380847 C\n0.162525 0.042706 0.880847 C\n0.716081 0.099991 0.616226 C\n0.783919 0.099991 0.116226 C\n0.283919 0.900009 0.383774 C\n0.216081 0.900009 0.883774 C\n0.829627 0.365009 0.481924 C\n0.670373 0.365009 0.981924 C\n0.170373 0.634991 0.518076 C\n0.329627 0.634991 0.018076 C\n0.771879 0.233578 0.483502 N\n0.728121 0.233578 0.983502 N\n0.228121 0.766422 0.516498 N\n0.271879 0.766422 0.016498 N\n0.609062 0.073645 0.484701 N\n0.890938 0.073645 0.984701 N\n0.390938 0.926355 0.515299 N\n0.109062 0.926355 0.015299 N\n0.848843 0.962959 0.506674 O\n0.651157 0.962959 0.006674 O\n0.151157 0.037041 0.493326 O\n0.348843 0.037041 0.993326 O\n0.864402 0.699586 0.491502 O\n0.635598 0.699586 0.991502 O\n0.135598 0.300414 0.508498 O\n0.364402 0.300414 0.008498 O\n0.969820 0.989688 0.356992 O\n0.530180 0.989688 0.856992 O\n0.030180 0.010312 0.643008 O\n0.469820 0.010312 0.143008 O\n0.973771 0.704006 0.632115 O\n0.526229 0.704006 0.132115 O\n0.026229 0.295994 0.367885 O\n0.473771 0.295994 0.867885 O\n0.799567 0.731406 0.979113 O\n0.700433 0.731406 0.479113 O\n0.200433 0.268594 0.020887 O\n0.299567 0.268594 0.520887 O\n0.957936 0.790998 0.993597 O\n0.542064 0.790998 0.493597 O\n0.042064 0.209002 0.006403 O\n0.457936 0.209002 0.506403 O\n0.899174 0.426204 0.143430 O\n0.600826 0.426204 0.643430 O\n0.100826 0.573796 0.856570 O\n0.399174 0.573796 0.356570 O\n0.911634 0.668685 0.871479 O\n0.588366 0.668685 0.371479 O\n0.088366 0.331315 0.128521 O\n0.411634 0.331315 0.628521 O\n",
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"density": 1.861125784201188,
"density_atomic": 0.10193219525591661,
"volume": 1294.9784871069783,
"volume_molar": 5.907986917068232,
"formula_full": "Ga4 P8 H60 C20 N8 O32",
"formula_reduced": "GaP2H15C5(NO4)2",
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"energy": -806.77140055,
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"spacegroup": 14
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{
"id": "mp-1215755",
"created_at": "2022-09-04T14:42:53.030007Z",
"structure_string": "Zn4 Te1 O3\n1.0\n-2.383646 -2.383646 0.000000\n-2.576874 2.576874 -5.179649\n2.576874 -2.576874 -5.179649\nZn Te O\n4 1 3\ndirect\n0.000000 0.994981 0.994981 Zn\n0.500000 0.937885 0.528510 Zn\n0.500000 0.528510 0.937885 Zn\n0.000000 0.552641 0.552641 Zn\n0.500000 0.364319 0.364319 Te\n0.000000 0.372561 0.874732 O\n0.000000 0.874732 0.372561 O\n0.500000 0.874372 0.874372 O\n",
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"formula_full": "Zn4 Te1 O3",
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"spacegroup": 38
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{
"id": "mp-1216821",
"created_at": "2022-09-04T14:44:57.622891Z",
"structure_string": "Tm4 Zr3 O12\n1.0\n4.828589 2.768106 3.004768\n-4.850633 2.828551 2.985435\n0.039985 -5.730055 3.117354\nTm Zr O\n4 3 12\ndirect\n0.389399 0.699097 0.865194 Tm\n0.693336 0.864871 0.389909 Tm\n0.610601 0.300903 0.134806 Tm\n0.306664 0.135129 0.610091 Tm\n0.000000 0.000000 0.000000 Zr\n0.848676 0.395499 0.672393 Zr\n0.151324 0.604501 0.327607 Zr\n0.033253 0.677256 0.889452 O\n0.683330 0.929799 0.061544 O\n0.918514 0.080645 0.689318 O\n0.966747 0.322744 0.110548 O\n0.316670 0.070201 0.938456 O\n0.081486 0.919355 0.310682 O\n0.583339 0.186008 0.430914 O\n0.174924 0.428292 0.574256 O\n0.416246 0.581569 0.177991 O\n0.416661 0.813992 0.569086 O\n0.825076 0.571708 0.425744 O\n0.583754 0.418431 0.822009 O\n",
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{
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{
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{
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{
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},
{
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"structure_string": "Li6 V2 Fe2 P8 O28\n1.0\n5.001040 0.012315 0.007218\n2.335765 8.319688 -6.672696\n-2.319546 8.399625 6.725479\nLi V Fe P O\n6 2 2 8 28\ndirect\n0.171943 0.595475 0.258014 Li\n0.178441 0.093239 0.760567 Li\n0.273882 0.532443 0.627974 Li\n0.278834 0.033097 0.127677 Li\n0.821220 0.506217 0.849336 Li\n0.823869 0.005751 0.348363 Li\n0.212084 0.889991 0.614391 V\n0.213040 0.389822 0.115025 V\n0.797257 0.356074 0.631319 Fe\n0.798117 0.855184 0.129733 Fe\n0.391062 0.329628 0.854100 P\n0.391937 0.829270 0.352670 P\n0.216385 0.851857 0.933062 P\n0.221127 0.350383 0.433457 P\n0.789594 0.190274 0.102662 P\n0.787850 0.691178 0.601948 P\n0.600545 0.601290 0.079454 P\n0.605494 0.100840 0.580769 P\n0.068982 0.228493 0.102494 O\n0.069507 0.726696 0.602694 O\n0.161979 0.404978 0.289886 O\n0.155484 0.905155 0.789573 O\n0.195898 0.269888 0.770733 O\n0.200394 0.768051 0.270042 O\n0.228724 0.411746 0.930286 O\n0.231401 0.912593 0.427987 O\n0.383007 0.541543 0.131250 O\n0.390018 0.040988 0.633326 O\n0.601138 0.263277 0.172629 O\n0.599987 0.768528 0.670175 O\n0.621691 0.209760 0.954885 O\n0.621412 0.709370 0.455113 O\n0.425836 0.708866 0.952417 O\n0.433611 0.207728 0.452903 O\n0.378356 0.933309 0.006715 O\n0.385018 0.431482 0.508033 O\n0.549449 0.409125 0.780845 O\n0.555170 0.906794 0.279593 O\n0.755136 0.665428 0.174406 O\n0.762350 0.164989 0.674738 O\n0.804013 0.506821 0.028952 O\n0.809876 0.004527 0.530928 O\n0.862856 0.545870 0.657069 O\n0.871465 0.044406 0.155652 O\n0.955591 0.837320 0.976888 O\n0.960549 0.335034 0.475831 O\n",
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{
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{
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{
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"structure_string": "Ba1 Sr1 Ca1 Mo1 O6\n1.0\n0.000000 4.215806 4.215806\n4.215806 0.000000 4.215806\n4.215806 4.215806 0.000000\nBa Sr Ca Mo O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Mo\n0.769251 0.769251 0.230749 O\n0.230749 0.769251 0.230749 O\n0.769251 0.230749 0.230749 O\n0.230749 0.230749 0.769251 O\n0.769251 0.230749 0.769251 O\n0.230749 0.769251 0.769251 O\n",
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}