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{
"id": "mp-1203585",
"created_at": "2022-09-04T14:47:59.114541Z",
"structure_string": "Na6 V2 I2 O26\n1.0\n0.445628 0.114459 6.059323\n-8.317162 0.511016 0.572678\n-2.871259 -10.444076 0.656588\nNa V I O\n6 2 2 26\ndirect\n0.704223 0.459574 0.332703 Na\n0.295777 0.540426 0.667297 Na\n0.350442 0.883454 0.346058 Na\n0.649558 0.116546 0.653942 Na\n0.392313 0.778275 0.059996 Na\n0.607687 0.221725 0.940004 Na\n0.075250 0.183309 0.048073 V\n0.924750 0.816691 0.951927 V\n0.150933 0.129431 0.771970 I\n0.849067 0.870569 0.228030 I\n0.298494 0.985300 0.695314 O\n0.701506 0.014700 0.304686 O\n0.010784 0.244121 0.625588 O\n0.989216 0.755879 0.374412 O\n0.391515 0.273670 0.758556 O\n0.608485 0.726330 0.241444 O\n0.317941 0.286140 0.061169 O\n0.682059 0.713860 0.938831 O\n0.890468 0.301320 0.106258 O\n0.109532 0.698680 0.893742 O\n0.991319 0.263476 0.876738 O\n0.008681 0.736524 0.123262 O\n0.885867 0.987052 0.807481 O\n0.114133 0.012948 0.192519 O\n0.218689 0.016717 0.944996 O\n0.781311 0.983283 0.055004 O\n0.098824 0.439251 0.215482 O\n0.901176 0.560749 0.784518 O\n0.288720 0.429978 0.181043 O\n0.711280 0.570022 0.818957 O\n0.439006 0.216920 0.439454 O\n0.560994 0.783080 0.560546 O\n0.268450 0.578059 0.437853 O\n0.731550 0.421941 0.562147 O\n0.248547 0.172710 0.427236 O\n0.751453 0.827290 0.572764 O\n",
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{
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"structure_string": "K8 Fe4 H8 O4 F20\n1.0\n4.956161 4.014075 -0.560786\n-4.956453 4.014760 0.563076\n-0.040399 0.004562 15.897534\nK Fe H O F\n8 4 8 4 20\ndirect\n0.298429 0.703864 0.481367 K\n0.298375 0.703779 0.981461 K\n0.703911 0.298662 0.268593 K\n0.703778 0.298623 0.768579 K\n0.701599 0.296174 0.018602 K\n0.701559 0.296321 0.518519 K\n0.296095 0.701386 0.231402 K\n0.295967 0.701306 0.731413 K\n0.796820 0.797081 0.875051 Fe\n0.203212 0.202816 0.624921 Fe\n0.796811 0.797123 0.374961 Fe\n0.203395 0.202823 0.125081 Fe\n0.096326 0.151022 0.422984 H\n0.096426 0.150980 0.923012 H\n0.150883 0.096516 0.327030 H\n0.150731 0.096520 0.827024 H\n0.903601 0.849122 0.077026 H\n0.903380 0.848992 0.576974 H\n0.849107 0.903557 0.172993 H\n0.849145 0.903634 0.672945 H\n0.055068 0.055505 0.374993 O\n0.055038 0.055546 0.874995 O\n0.944997 0.944518 0.125052 O\n0.944870 0.944486 0.624994 O\n0.554516 0.554620 0.374956 F\n0.554464 0.554494 0.875054 F\n0.445680 0.445435 0.125131 F\n0.445493 0.445433 0.624894 F\n0.870954 0.722225 0.495596 F\n0.870974 0.722260 0.995661 F\n0.722134 0.871811 0.254300 F\n0.721991 0.871472 0.754480 F\n0.129135 0.277748 0.004450 F\n0.129010 0.277760 0.504323 F\n0.277993 0.128232 0.245727 F\n0.277938 0.128438 0.745500 F\n0.986787 0.622084 0.343598 F\n0.986811 0.621951 0.843682 F\n0.621673 0.987109 0.406269 F\n0.621737 0.986947 0.906394 F\n0.013222 0.377910 0.156398 F\n0.013118 0.377893 0.656290 F\n0.378533 0.012824 0.093744 F\n0.378311 0.012996 0.593582 F\n",
"nsites": 44,
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"H",
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"F"
],
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"density": 2.5946375111535827,
"density_atomic": 0.06957246046797544,
"volume": 632.4341514449302,
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"formula_full": "K8 Fe4 H8 O4 F20",
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"spacegroup": 15
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{
"id": "mp-752647",
"created_at": "2022-09-04T14:48:10.438058Z",
"structure_string": "Ti3 Ni3 P6 O24\n1.0\n7.289192 -4.304908 0.000000\n7.289192 4.304908 0.000000\n4.746765 0.000000 7.009477\nTi Ni P O\n3 3 6 24\ndirect\n0.355201 0.355201 0.355201 Ti\n0.142338 0.142338 0.142338 Ti\n0.645182 0.645182 0.645182 Ti\n0.997179 0.997179 0.997179 Ni\n0.858194 0.858194 0.858194 Ni\n0.498758 0.498758 0.498758 Ni\n0.456275 0.752390 0.047023 P\n0.752390 0.047023 0.456275 P\n0.047023 0.456275 0.752390 P\n0.952791 0.546210 0.250006 P\n0.250006 0.952791 0.546210 P\n0.546210 0.250006 0.952791 P\n0.683735 0.882699 0.503271 O\n0.882699 0.503271 0.683735 O\n0.503271 0.683735 0.882699 O\n0.254453 0.909196 0.058426 O\n0.608356 0.817378 0.013826 O\n0.432320 0.589364 0.244902 O\n0.909196 0.058426 0.254453 O\n0.589364 0.244902 0.432320 O\n0.002155 0.382241 0.181973 O\n0.244902 0.432320 0.589364 O\n0.945703 0.740976 0.096011 O\n0.181973 0.002155 0.382241 O\n0.817378 0.013826 0.608356 O\n0.058426 0.254453 0.909196 O\n0.756696 0.553472 0.412650 O\n0.013826 0.608356 0.817378 O\n0.412650 0.756696 0.553472 O\n0.096011 0.945703 0.740976 O\n0.553472 0.412650 0.756696 O\n0.382241 0.181973 0.002155 O\n0.740976 0.096011 0.945703 O\n0.488873 0.328023 0.111803 O\n0.111803 0.488873 0.328023 O\n0.328023 0.111803 0.488873 O\n",
"nsites": 36,
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"elements": [
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"P",
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"chemical_system": "Ni-O-P-Ti",
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"density_atomic": 0.08183585526971213,
"volume": 439.9049766309925,
"volume_molar": 7.358804695267633,
"formula_full": "Ti3 Ni3 P6 O24",
"formula_reduced": "TiNi(PO4)2",
"formula_anonymous": "ABC2D8",
"energy": -289.05002594000007,
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"updated_at": "2021-11-28T01:38:28.684000Z",
"spacegroup": 146
},
{
"id": "mp-5694",
"created_at": "2022-09-04T14:48:04.009093Z",
"structure_string": "Na1 Ho1 S2\n1.0\n6.745936 -1.984221 0.000000\n6.745936 1.984221 0.000000\n6.162306 0.000000 3.386853\nNa Ho S\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Ho\n0.742370 0.742370 0.742370 S\n0.257630 0.257630 0.257630 S\n",
"nsites": 4,
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],
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"density": 4.616122780831445,
"density_atomic": 0.044116534519985415,
"volume": 90.66895311525305,
"volume_molar": 13.65052995554736,
"formula_full": "Na1 Ho1 S2",
"formula_reduced": "NaHoS2",
"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:38:28.686000Z",
"spacegroup": 166
},
{
"id": "mp-642804",
"created_at": "2022-09-04T14:47:59.490609Z",
"structure_string": "K1 Cu2 P2 H3 O8 F2\n1.0\n3.246575 4.593619 0.000000\n-3.246575 4.593619 0.000000\n0.000000 3.883210 6.971347\nK Cu P H O F\n1 2 2 3 8 2\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.434828 0.434828 0.760090 P\n0.565172 0.565172 0.239910 P\n0.000000 0.000000 0.500000 H\n0.795972 0.795972 0.706197 H\n0.204028 0.204028 0.293803 H\n0.311311 0.311311 0.686592 O\n0.688689 0.688689 0.313408 O\n0.335031 0.734061 0.727783 O\n0.734061 0.335031 0.727783 O\n0.664969 0.265939 0.272217 O\n0.265939 0.664969 0.272217 O\n0.151414 0.151414 0.434437 O\n0.848586 0.848586 0.565563 O\n0.319130 0.319130 0.992700 F\n0.680870 0.680870 0.007300 F\n",
"nsites": 18,
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"P",
"H",
"O",
"F"
],
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"density": 3.171615623769205,
"density_atomic": 0.0865656107619072,
"volume": 207.93476579871617,
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"formula_full": "K1 Cu2 P2 H3 O8 F2",
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"spacegroup": 12
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{
"id": "mp-2668",
"created_at": "2022-09-04T14:48:04.352088Z",
"structure_string": "Mn6 As2\n1.0\n1.838418 -7.714323 0.000000\n1.838418 7.714323 0.000000\n0.000000 0.000000 3.647546\nMn As\n6 2\ndirect\n0.947839 0.052161 0.750000 Mn\n0.052161 0.947839 0.250000 Mn\n0.549658 0.450342 0.750000 Mn\n0.450342 0.549658 0.250000 Mn\n0.319713 0.680287 0.750000 Mn\n0.680287 0.319713 0.250000 Mn\n0.158167 0.841833 0.750000 As\n0.841833 0.158167 0.250000 As\n",
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"formula_full": "Mn6 As2",
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"spacegroup": 63
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{
"id": "mp-29498",
"created_at": "2022-09-04T14:48:08.682958Z",
"structure_string": "W12 Br24\n1.0\n6.058848 -8.014446 0.000000\n6.058848 8.014446 0.000000\n0.000000 0.000000 12.122426\nW Br\n12 24\ndirect\n0.069752 0.069752 0.861912 W\n0.430248 0.430248 0.361912 W\n0.569752 0.569752 0.638088 W\n0.930248 0.930248 0.138088 W\n0.861847 0.861847 0.930340 W\n0.638153 0.638153 0.430340 W\n0.361847 0.361847 0.569660 W\n0.138153 0.138153 0.069660 W\n0.382665 0.617335 0.500000 W\n0.117335 0.882665 0.000000 W\n0.617335 0.382665 0.500000 W\n0.882665 0.117335 0.000000 W\n0.655890 0.655890 0.844157 Br\n0.844110 0.844110 0.344157 Br\n0.155890 0.155890 0.655843 Br\n0.344110 0.344110 0.155843 Br\n0.221700 0.778300 0.500000 Br\n0.278300 0.721700 0.000000 Br\n0.778300 0.221700 0.500000 Br\n0.721700 0.278300 0.000000 Br\n0.324668 0.091934 0.930911 Br\n0.175332 0.408066 0.430911 Br\n0.591934 0.824668 0.569089 Br\n0.908066 0.675332 0.069089 Br\n0.952760 0.185457 0.208178 Br\n0.547240 0.314543 0.708178 Br\n0.685457 0.452760 0.291822 Br\n0.814543 0.047240 0.791822 Br\n0.047240 0.814543 0.791822 Br\n0.452760 0.685457 0.291822 Br\n0.314543 0.547240 0.708178 Br\n0.185457 0.952760 0.208178 Br\n0.091934 0.324668 0.930911 Br\n0.408066 0.175332 0.430911 Br\n0.824668 0.591934 0.569089 Br\n0.675332 0.908066 0.069089 Br\n",
"nsites": 36,
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"formula_full": "W12 Br24",
"formula_reduced": "WBr2",
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"spacegroup": 64
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{
"id": "mp-558597",
"created_at": "2022-09-04T14:48:07.775348Z",
"structure_string": "Na2 Li2 Y4 F16\n1.0\n4.200351 -5.299868 0.000000\n4.200351 5.299868 0.000000\n0.000000 0.000000 7.127615\nNa Li Y F\n2 2 4 16\ndirect\n0.658001 0.658001 0.250000 Na\n0.341999 0.341999 0.750000 Na\n0.000000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.923328 0.549954 0.750000 Y\n0.549954 0.923328 0.750000 Y\n0.076672 0.450046 0.250000 Y\n0.450046 0.076672 0.250000 Y\n0.254193 0.691326 0.750000 F\n0.308674 0.745807 0.250000 F\n0.063985 0.339178 0.550840 F\n0.936015 0.660822 0.449160 F\n0.745807 0.308674 0.250000 F\n0.339178 0.063985 0.550840 F\n0.936015 0.660822 0.050840 F\n0.691326 0.254193 0.750000 F\n0.087932 0.087932 0.250000 F\n0.608789 0.608789 0.750000 F\n0.339178 0.063985 0.949160 F\n0.912068 0.912068 0.750000 F\n0.660822 0.936015 0.449160 F\n0.391211 0.391211 0.250000 F\n0.063985 0.339178 0.949160 F\n0.660822 0.936015 0.050840 F\n",
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"formula_full": "Na2 Li2 Y4 F16",
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{
"id": "mp-1225237",
"created_at": "2022-09-04T14:48:03.661678Z",
"structure_string": "Ga2 P4 C6 N4 O16 F2\n1.0\n5.260936 -7.938595 0.000000\n5.260936 7.938595 0.000000\n0.000000 0.000000 7.322308\nGa P C N O F\n2 4 6 4 16 2\ndirect\n0.000000 0.000000 0.000000 Ga\n0.000000 0.000000 0.500000 Ga\n0.730290 0.000098 0.750000 P\n0.000098 0.730290 0.250000 P\n0.269710 0.999902 0.250000 P\n0.999902 0.269710 0.750000 P\n0.600328 0.399672 0.750000 C\n0.399672 0.600328 0.250000 C\n0.486552 0.266323 0.750000 C\n0.266323 0.486552 0.250000 C\n0.513448 0.733677 0.250000 C\n0.733677 0.513448 0.750000 C\n0.383851 0.142934 0.750000 N\n0.142934 0.383851 0.250000 N\n0.616149 0.857066 0.250000 N\n0.857066 0.616149 0.750000 N\n0.785603 0.943674 0.577719 O\n0.943674 0.785603 0.422281 O\n0.785603 0.943674 0.922281 O\n0.943674 0.785603 0.077719 O\n0.214397 0.056326 0.422281 O\n0.056326 0.214397 0.577719 O\n0.214397 0.056326 0.077719 O\n0.056326 0.214397 0.922281 O\n0.559521 0.955160 0.750000 O\n0.955160 0.559521 0.250000 O\n0.440479 0.044840 0.250000 O\n0.044840 0.440479 0.750000 O\n0.814142 0.185858 0.750000 O\n0.185858 0.814142 0.250000 O\n0.218444 0.781556 0.750000 O\n0.781556 0.218444 0.250000 O\n0.047685 0.952315 0.750000 F\n0.952315 0.047685 0.250000 F\n",
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"formula_full": "Ga2 P4 C6 N4 O16 F2",
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},
{
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"created_at": "2022-09-04T14:48:08.728636Z",
"structure_string": "Li1 Mg7\n1.0\n3.165972 -5.483624 0.000000\n3.165972 5.483624 0.000000\n0.000000 0.000000 5.203575\nLi Mg\n1 7\ndirect\n0.666667 0.333333 0.500000 Li\n0.166572 0.333143 0.500000 Mg\n0.666857 0.833428 0.500000 Mg\n0.166572 0.833428 0.500000 Mg\n0.832653 0.167347 0.000000 Mg\n0.334693 0.167347 0.000000 Mg\n0.832653 0.665307 0.000000 Mg\n0.333333 0.666667 0.000000 Mg\n",
"nsites": 8,
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"elements": [
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"Mg"
],
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"density": 1.6274297403539022,
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"volume": 180.67853159259525,
"volume_molar": 13.600894369508945,
"formula_full": "Li1 Mg7",
"formula_reduced": "LiMg7",
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"spacegroup": 187
},
{
"id": "mp-1218414",
"created_at": "2022-09-04T14:47:59.210931Z",
"structure_string": "Sr2 Zn3 Cd1\n1.0\n2.452100 5.572420 0.000000\n-2.452100 5.572420 0.000000\n0.000000 5.489036 5.624397\nSr Zn Cd\n2 3 1\ndirect\n0.448264 0.448264 0.801721 Sr\n0.549729 0.549729 0.199466 Sr\n0.174470 0.174470 0.394667 Zn\n0.154635 0.154635 0.782882 Zn\n0.836024 0.836024 0.220414 Zn\n0.836878 0.836878 0.600850 Cd\n",
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"elements": [
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],
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"density": 5.227535504945717,
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"formula_full": "Sr2 Zn3 Cd1",
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"spacegroup": 8
},
{
"id": "mp-1228909",
"created_at": "2022-09-04T14:48:07.055800Z",
"structure_string": "Al3 Si1 Pd4\n1.0\n3.438893 -3.474753 0.000000\n3.438893 3.474753 0.000000\n-0.072094 0.000000 4.888220\nAl Si Pd\n3 1 4\ndirect\n0.342315 0.157367 0.650096 Al\n0.157367 0.650096 0.342315 Al\n0.650096 0.342315 0.157367 Al\n0.843705 0.843705 0.843705 Si\n0.143432 0.143432 0.143432 Pd\n0.655440 0.851448 0.356197 Pd\n0.851448 0.356197 0.655440 Pd\n0.356197 0.655440 0.851448 Pd\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "Al-Pd-Si",
"density": 7.600534887620268,
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"volume": 116.82165133382001,
"volume_molar": 8.793955351848824,
"formula_full": "Al3 Si1 Pd4",
"formula_reduced": "Al3SiPd4",
"formula_anonymous": "AB3C4",
"energy": -43.95267445,
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}
]
}