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{
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"structure_string": "Na4 Sn2 B2 P2 O14\n1.0\n6.765207 0.000000 0.000000\n0.000000 5.415790 0.000000\n0.000000 0.325247 9.401278\nNa Sn B P O\n4 2 2 2 14\ndirect\n0.491813 0.764885 0.809209 Na\n0.008187 0.764885 0.809209 Na\n0.508187 0.235115 0.190791 Na\n0.991813 0.235115 0.190791 Na\n0.250000 0.226449 0.655937 Sn\n0.750000 0.773551 0.344063 Sn\n0.250000 0.276000 0.923689 B\n0.750000 0.724000 0.076311 B\n0.750000 0.273215 0.566241 P\n0.250000 0.726785 0.433759 P\n0.750000 0.693299 0.938234 O\n0.250000 0.046669 0.852639 O\n0.250000 0.473438 0.815259 O\n0.934168 0.203281 0.655606 O\n0.565832 0.203281 0.655606 O\n0.250000 0.862941 0.577217 O\n0.750000 0.560329 0.532181 O\n0.250000 0.439671 0.467819 O\n0.750000 0.137059 0.422783 O\n0.434168 0.796719 0.344394 O\n0.065832 0.796719 0.344394 O\n0.750000 0.526562 0.184741 O\n0.750000 0.953331 0.147361 O\n0.250000 0.306701 0.061766 O\n",
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{
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"structure_string": "K10 In6 F28\n1.0\n8.058968 0.000000 0.000000\n0.000000 8.058968 0.000000\n0.000000 0.000000 12.135440\nK In F\n10 6 28\ndirect\n0.714372 0.214372 0.250000 K\n0.285628 0.785628 0.250000 K\n0.785628 0.714372 0.750000 K\n0.214372 0.285628 0.750000 K\n0.214372 0.285628 0.250000 K\n0.785628 0.714372 0.250000 K\n0.714372 0.214372 0.750000 K\n0.285628 0.785628 0.750000 K\n0.000000 0.000000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.500000 0.000000 0.500000 In\n0.000000 0.500000 0.000000 In\n0.000000 0.500000 0.500000 In\n0.500000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 In\n0.748526 0.587515 0.500000 F\n0.251474 0.412485 0.500000 F\n0.751474 0.087515 0.000000 F\n0.248526 0.912485 0.000000 F\n0.587515 0.251474 0.500000 F\n0.412485 0.748526 0.500000 F\n0.087515 0.248526 0.000000 F\n0.912485 0.751474 0.000000 F\n0.680776 0.953494 0.380008 F\n0.319224 0.046506 0.380008 F\n0.819224 0.453494 0.880008 F\n0.180776 0.546506 0.880008 F\n0.953494 0.319224 0.380008 F\n0.046506 0.680776 0.380008 F\n0.453494 0.180776 0.880008 F\n0.546506 0.819224 0.880008 F\n0.319224 0.046506 0.619992 F\n0.680776 0.953494 0.619992 F\n0.180776 0.546506 0.119992 F\n0.819224 0.453494 0.119992 F\n0.046506 0.680776 0.619992 F\n0.953494 0.319224 0.619992 F\n0.546506 0.819224 0.119992 F\n0.453494 0.180776 0.119992 F\n0.500000 0.500000 0.328020 F\n0.000000 0.000000 0.828020 F\n0.500000 0.500000 0.671980 F\n0.000000 0.000000 0.171980 F\n",
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{
"id": "mp-505712",
"created_at": "2022-09-04T14:39:22.684685Z",
"structure_string": "Cs2 Ho2 Zn2 Se6\n1.0\n2.085858 -8.148276 0.000000\n2.085858 8.148276 0.000000\n0.000000 0.000000 11.002570\nCs Ho Zn Se\n2 2 2 6\ndirect\n0.257890 0.742110 0.750000 Cs\n0.742110 0.257890 0.250000 Cs\n0.000000 0.000000 0.000000 Ho\n0.000000 0.000000 0.500000 Ho\n0.539662 0.460338 0.750000 Zn\n0.460338 0.539662 0.250000 Zn\n0.615787 0.384213 0.942326 Se\n0.384213 0.615787 0.057674 Se\n0.384213 0.615787 0.442326 Se\n0.615787 0.384213 0.557674 Se\n0.946332 0.053668 0.750000 Se\n0.053668 0.946332 0.250000 Se\n",
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{
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"structure_string": "Sr56 Mn4 As44\n1.0\n14.277937 0.044647 -7.614347\n-9.145282 13.314990 -0.956351\n0.027614 -0.044647 16.181378\nAs Mn Sr\n44 4 56\ndirect\n0.121624 0.931702 0.818224 As\n0.156865 0.584674 0.980112 As\n0.249981 0.861981 0.637892 As\n0.250054 0.744933 0.754607 As\n0.102291 0.427226 0.582744 As\n0.115439 0.183764 0.805737 As\n0.121973 0.690298 0.305737 As\n0.009674 0.755067 0.005121 As\n0.343192 0.521519 0.915244 As\n0.113575 0.431168 0.309989 As\n0.103718 0.176176 0.521096 As\n0.393725 0.978481 0.321673 As\n0.379376 0.680701 0.568850 As\n0.615439 0.809702 0.931674 As\n0.478948 0.489247 0.739144 As\n0.378821 0.196414 0.809989 As\n0.386522 0.696600 0.318224 As\n0.395438 0.915326 0.072191 As\n0.344920 0.323824 0.427542 As\n0.249897 0.010753 0.489701 As\n0.843192 0.927948 0.821673 As\n0.275911 0.387911 0.137892 As\n0.155518 0.072774 0.175065 As\n0.750054 0.995447 0.505121 As\n0.775911 0.638019 0.888000 As\n0.656865 0.676753 0.572191 As\n0.603718 0.082622 0.927542 As\n0.613575 0.303586 0.682407 As\n0.621624 0.803400 0.189922 As\n0.509674 0.504553 0.254607 As\n0.388149 0.189474 0.068850 As\n0.621973 0.316236 0.431674 As\n0.602291 0.019547 0.675065 As\n0.895438 0.823247 0.480112 As\n0.886522 0.568298 0.689922 As\n0.655518 0.480453 0.082744 As\n0.978948 0.239804 0.989701 As\n0.879376 0.310526 0.698675 As\n0.888149 0.819299 0.198675 As\n0.893725 0.572052 0.415244 As\n0.749981 0.112089 0.388000 As\n0.749897 0.260196 0.239144 As\n0.844920 0.417378 0.021096 As\n0.878821 0.068832 0.182407 As\n0.250898 0.125299 0.875629 Mn\n0.250330 0.624730 0.375629 Mn\n0.750330 0.374701 0.625600 Mn\n0.750898 0.875270 0.125600 Mn\n0.148328 0.750000 0.898328 Sr\n0.024089 0.742042 0.627235 Sr\n0.034537 0.787365 0.406501 Sr\n0.083799 0.521639 0.748980 Sr\n0.355390 0.975049 0.876348 Sr\n0.119136 0.371963 0.906501 Sr\n0.100444 0.128281 0.981065 Sr\n0.145011 0.624079 0.525341 Sr\n0.419988 0.753564 0.976067 Sr\n0.149095 0.901043 0.253238 Sr\n0.475514 0.871561 0.756958 Sr\n0.352783 0.880621 0.481065 Sr\n0.352196 0.598957 0.748053 Sr\n0.227341 0.978361 0.062159 Sr\n0.275486 0.334728 0.751524 Sr\n0.222503 0.746436 0.166424 Sr\n0.270902 0.434904 0.521600 Sr\n0.100415 0.471719 0.119342 Sr\n0.147623 0.018927 0.619342 Sr\n0.600444 0.619379 0.972162 Sr\n0.086696 0.065096 0.335998 Sr\n0.119116 0.248015 0.213221 Sr\n0.583799 0.834818 0.562159 Sr\n0.619136 0.712635 0.747172 Sr\n0.351618 0.250000 0.601618 Sr\n0.524089 0.896854 0.282047 Sr\n0.401299 0.520958 0.376348 Sr\n0.619116 0.405895 0.871101 Sr\n0.385193 0.603146 0.127235 Sr\n0.600415 0.481073 0.628696 Sr\n0.465206 0.094105 0.713221 Sr\n0.648328 0.750000 0.398328 Sr\n0.385397 0.281445 0.256958 Sr\n0.416796 0.165272 0.440758 Sr\n0.885193 0.757958 0.782047 Sr\n0.919988 0.943921 0.666424 Sr\n0.401262 0.380331 0.025341 Sr\n0.855390 0.979042 0.380341 Sr\n0.901299 0.524951 0.880341 Sr\n0.722503 0.556079 0.476067 Sr\n0.770902 0.249302 0.835998 Sr\n0.727341 0.665182 0.248980 Sr\n0.775486 0.023962 0.940758 Sr\n0.649095 0.395857 0.248053 Sr\n0.645011 0.119669 0.520931 Sr\n0.534537 0.128037 0.247172 Sr\n0.852196 0.104143 0.753238 Sr\n0.586696 0.250698 0.021600 Sr\n0.852783 0.371719 0.472162 Sr\n0.901262 0.875921 0.020931 Sr\n0.885397 0.628439 0.103953 Sr\n0.647623 0.028281 0.128696 Sr\n0.916796 0.476038 0.251524 Sr\n0.975514 0.218555 0.603953 Sr\n0.965206 0.251985 0.371101 Sr\n0.851618 0.250000 0.101618 Sr\n",
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"formula_full": "Sr56 Mn4 As44",
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{
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"structure_string": "V1 Ni3\n1.0\n8.235666 -1.256562 0.000000\n8.235666 1.256562 0.000000\n8.043945 0.000000 2.167968\nV Ni\n1 3\ndirect\n0.000000 0.000000 0.000000 V\n0.249944 0.249944 0.249944 Ni\n0.500000 0.500000 0.500000 Ni\n0.750056 0.750056 0.750056 Ni\n",
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{
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"structure_string": "K1 Rb2 In1 I6\n1.0\n0.000000 6.304240 6.304240\n6.304240 0.000000 6.304240\n6.304240 6.304240 0.000000\nK Rb In I\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 K\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 In\n0.766852 0.233148 0.233148 I\n0.233148 0.233148 0.766852 I\n0.233148 0.766852 0.766852 I\n0.233148 0.766852 0.233148 I\n0.766852 0.233148 0.766852 I\n0.766852 0.766852 0.233148 I\n",
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{
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{
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"structure_string": "Li8 Nb2 Co6 O16\n1.0\n-1.705106 5.756061 -0.027362\n3.494926 1.019052 7.720611\n5.200228 1.581896 -2.580869\nLi Nb Co O\n8 2 6 16\ndirect\n0.999581 0.499832 0.000273 Li\n0.500427 0.000177 0.499722 Li\n0.749996 0.749997 0.749989 Li\n0.249992 0.250001 0.249997 Li\n0.250007 0.749994 0.750001 Li\n0.750007 0.250008 0.249997 Li\n0.500111 0.498339 0.999927 Li\n0.999894 0.001675 0.500073 Li\n0.498102 0.500730 0.498819 Nb\n0.001908 0.999249 0.001188 Nb\n0.250006 0.749998 0.250014 Co\n0.750002 0.249990 0.750009 Co\n0.749989 0.749999 0.250000 Co\n0.250001 0.250005 0.750006 Co\n0.502039 0.000618 0.997803 Co\n0.997966 0.499387 0.502191 Co\n0.481131 0.759336 0.037141 O\n0.983270 0.256665 0.530083 O\n0.018849 0.740664 0.462860 O\n0.516734 0.243348 0.969913 O\n0.241390 0.000253 0.761539 O\n0.740571 0.502155 0.261380 O\n0.258626 0.499755 0.738477 O\n0.759407 0.997843 0.238601 O\n0.764793 0.000357 0.758031 O\n0.264777 0.498075 0.259039 O\n0.503964 0.261718 0.498406 O\n0.000625 0.761742 0.993873 O\n0.735219 0.499648 0.741954 O\n0.235212 0.001920 0.240972 O\n0.499362 0.738252 0.506124 O\n0.996037 0.238272 0.001595 O\n",
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},
{
"id": "mp-1181561",
"created_at": "2022-09-04T14:39:23.693441Z",
"structure_string": "K16 Bi8 Br40 O16\n1.0\n9.138723 0.000000 0.000000\n0.000000 13.527863 0.000000\n0.000000 0.000000 19.449943\nK Bi Br O\n16 8 40 16\ndirect\n0.971914 0.385127 0.250000 K\n0.471914 0.114873 0.250000 K\n0.028086 0.614873 0.750000 K\n0.528086 0.885127 0.750000 K\n0.849627 0.662216 0.250000 K\n0.349627 0.837784 0.250000 K\n0.150373 0.337784 0.750000 K\n0.650373 0.162216 0.750000 K\n0.023967 0.285774 0.016710 K\n0.523967 0.214226 0.483290 K\n0.976033 0.714226 0.516710 K\n0.476033 0.785774 0.983290 K\n0.976033 0.714226 0.983290 K\n0.476033 0.785774 0.516710 K\n0.023967 0.285774 0.483290 K\n0.523967 0.214226 0.016710 K\n0.902895 0.003334 0.118051 Bi\n0.402895 0.496666 0.381949 Bi\n0.097105 0.996666 0.618051 Bi\n0.597105 0.503334 0.881949 Bi\n0.097105 0.996666 0.881949 Bi\n0.597105 0.503334 0.618051 Bi\n0.902895 0.003334 0.381949 Bi\n0.402895 0.496666 0.118051 Bi\n0.574007 0.973129 0.090394 Br\n0.074007 0.526871 0.409606 Br\n0.425993 0.026871 0.590394 Br\n0.925993 0.473129 0.909606 Br\n0.425993 0.026871 0.909606 Br\n0.925993 0.473129 0.590394 Br\n0.574007 0.973129 0.409606 Br\n0.074007 0.526871 0.090394 Br\n0.175298 0.057870 0.022258 Br\n0.675298 0.442130 0.477742 Br\n0.824702 0.942130 0.522258 Br\n0.324702 0.557870 0.977742 Br\n0.824702 0.942130 0.977742 Br\n0.324702 0.557870 0.522258 Br\n0.175298 0.057870 0.477742 Br\n0.675298 0.442130 0.022258 Br\n0.741746 0.240506 0.155057 Br\n0.241746 0.259494 0.344943 Br\n0.258254 0.759494 0.655057 Br\n0.758254 0.740506 0.844943 Br\n0.258254 0.759494 0.844943 Br\n0.758254 0.740506 0.655057 Br\n0.741746 0.240506 0.344943 Br\n0.241746 0.259494 0.155057 Br\n0.046287 0.810705 0.134043 Br\n0.546287 0.689295 0.365957 Br\n0.953713 0.189295 0.634043 Br\n0.453713 0.310705 0.865957 Br\n0.953713 0.189295 0.865957 Br\n0.453713 0.310705 0.634043 Br\n0.046287 0.810705 0.365957 Br\n0.546287 0.689295 0.134043 Br\n0.764038 0.954184 0.250000 Br\n0.264038 0.545816 0.250000 Br\n0.235962 0.045816 0.750000 Br\n0.735962 0.454184 0.750000 Br\n0.088435 0.109597 0.250000 Br\n0.588435 0.390403 0.250000 Br\n0.911565 0.890403 0.750000 Br\n0.411565 0.609597 0.750000 Br\n0.945092 0.524698 0.159047 O\n0.445092 0.975302 0.340953 O\n0.054908 0.475302 0.659047 O\n0.554908 0.024698 0.840953 O\n0.054908 0.475302 0.840953 O\n0.554908 0.024698 0.659047 O\n0.945092 0.524698 0.340953 O\n0.445092 0.975302 0.159047 O\n0.658062 0.661926 0.909187 O\n0.158062 0.838074 0.590813 O\n0.341938 0.338074 0.409187 O\n0.841938 0.161926 0.090813 O\n0.341938 0.338074 0.090813 O\n0.841938 0.161926 0.409187 O\n0.658062 0.661926 0.590813 O\n0.158062 0.838074 0.909187 O\n",
"nsites": 80,
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"elements": [
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"Br",
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],
"chemical_system": "Bi-Br-K-O",
"density": 3.9705543780694526,
"density_atomic": 0.03327031738356021,
"volume": 2404.5457420111725,
"volume_molar": 18.100641152812408,
"formula_full": "K16 Bi8 Br40 O16",
"formula_reduced": "K2BiBr5O2",
"formula_anonymous": "AB2C2D5",
"energy": -272.98988559000003,
"energy_per_atom": -3.412373569875,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -261.99788559,
"band_gap": 1.2209,
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"updated_at": "2021-11-28T01:34:23.557000Z",
"spacegroup": 62
},
{
"id": "mp-861932",
"created_at": "2022-09-04T14:39:46.387834Z",
"structure_string": "Li1 Zn1 Au2\n1.0\n0.000000 3.156112 3.156112\n3.156112 0.000000 3.156112\n3.156112 3.156112 0.000000\nLi Zn Au\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Zn\n0.750000 0.750000 0.750000 Au\n0.250000 0.250000 0.250000 Au\n",
"nsites": 4,
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"elements": [
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"Zn",
"Au"
],
"chemical_system": "Au-Li-Zn",
"density": 12.31435283156527,
"density_atomic": 0.06361694009670005,
"volume": 62.87633441532798,
"volume_molar": 9.466253408048434,
"formula_full": "Li1 Zn1 Au2",
"formula_reduced": "LiZnAu2",
"formula_anonymous": "ABC2",
"energy": -11.43559659,
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"energy_uncorrected": -11.43559659,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:23.554000Z",
"spacegroup": 225
},
{
"id": "mp-1096003",
"created_at": "2022-09-04T14:39:12.047638Z",
"structure_string": "Ba1 Li2 Tl1\n1.0\n-6.622784 6.711527 9.331458\n6.622784 -6.711527 9.331458\n6.622784 6.711527 -9.331458\nBa Li Tl\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Ba\n0.715138 0.000000 0.715138 Li\n0.284862 0.000000 0.284862 Li\n0.500000 0.000000 0.500000 Tl\n",
"nsites": 4,
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"elements": [
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"Li",
"Tl"
],
"chemical_system": "Ba-Li-Tl",
"density": 0.35590166198362816,
"density_atomic": 0.0024109519873450856,
"volume": 1659.0956688460467,
"volume_molar": 249.782691302431,
"formula_full": "Ba1 Li2 Tl1",
"formula_reduced": "BaLi2Tl",
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"updated_at": "2021-11-28T01:34:23.552000Z",
"spacegroup": 71
},
{
"id": "mp-1189643",
"created_at": "2022-09-04T14:39:31.158993Z",
"structure_string": "Co2 C4 O12\n1.0\n0.000000 -5.267496 0.000000\n-5.430012 -2.633748 0.000000\n-0.028830 -2.633748 -8.244530\nCo C O\n2 4 12\ndirect\n0.576072 0.250000 0.750000 Co\n0.423928 0.750000 0.250000 Co\n0.029057 0.250634 0.843428 C\n0.123119 0.249366 0.656572 C\n0.970943 0.749366 0.156572 C\n0.876881 0.750634 0.343428 C\n0.205729 0.250585 0.915031 O\n0.371344 0.249415 0.584969 O\n0.794271 0.749415 0.084969 O\n0.628656 0.750585 0.415031 O\n0.780858 0.250761 0.915310 O\n0.946929 0.249239 0.584690 O\n0.219142 0.749239 0.084690 O\n0.053071 0.750761 0.415310 O\n0.726837 0.946812 0.749549 O\n0.423198 0.553188 0.750451 O\n0.273163 0.053188 0.250451 O\n0.576802 0.446812 0.249549 O\n",
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"elements": [
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"C",
"O"
],
"chemical_system": "C-Co-O",
"density": 2.520242344078052,
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"volume": 235.81471750340395,
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"formula_full": "Co2 C4 O12",
"formula_reduced": "Co(CO3)2",
"formula_anonymous": "AB2C6",
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}
]
}