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{
"id": "mp-695887",
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"structure_string": "K3 Cu2 P4 H1 O14\n1.0\n5.322973 0.000000 0.000000\n-2.532863 4.997339 0.000000\n-2.276517 -1.283750 12.638063\nK Cu P H O\n3 2 4 1 14\ndirect\n0.000000 0.000000 0.500000 K\n0.797540 0.151383 0.936670 K\n0.202460 0.848617 0.063330 K\n0.027293 0.772878 0.779105 Cu\n0.972707 0.227122 0.220895 Cu\n0.413182 0.470229 0.839718 P\n0.586818 0.529771 0.160282 P\n0.441621 0.708804 0.648239 P\n0.558379 0.291196 0.351761 P\n0.500000 0.500000 0.500000 H\n0.346341 0.439096 0.710730 O\n0.653659 0.560904 0.289270 O\n0.745640 0.624383 0.875872 O\n0.254360 0.375617 0.124128 O\n0.269567 0.637529 0.872949 O\n0.730433 0.362471 0.127051 O\n0.288353 0.188405 0.875564 O\n0.711647 0.811595 0.124436 O\n0.766367 0.887468 0.689552 O\n0.233633 0.112532 0.310448 O\n0.258862 0.844766 0.668774 O\n0.741138 0.155234 0.331226 O\n0.369252 0.606176 0.530630 O\n0.630748 0.393824 0.469370 O\n",
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{
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"structure_string": "K4 C4 N4\n1.0\n4.601805 0.000000 0.000000\n0.536627 7.802785 0.000000\n0.337142 2.739131 7.972319\nK C N\n4 4 4\ndirect\n0.788667 0.522845 0.239148 K\n0.208476 0.477416 0.754720 K\n0.294430 0.018328 0.258074 K\n0.704028 0.983535 0.736739 K\n0.817843 0.798350 0.449207 C\n0.325591 0.298956 0.450398 C\n0.189832 0.737655 0.946444 C\n0.692853 0.232410 0.949765 C\n0.180863 0.198240 0.553362 N\n0.670617 0.699690 0.552189 N\n0.813653 0.265321 0.056209 N\n0.313147 0.767255 0.053744 N\n",
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"updated_at": "2021-11-28T01:34:35.622000Z",
"spacegroup": 1
},
{
"id": "mp-567483",
"created_at": "2022-09-04T14:39:13.391019Z",
"structure_string": "Cd6 I12\n1.0\n2.165695 -3.751094 0.000000\n2.165695 3.751094 0.000000\n0.000000 0.000000 44.484754\nCd I\n6 12\ndirect\n0.000000 0.000000 0.333332 Cd\n0.333333 0.666667 0.166669 Cd\n0.666667 0.333333 0.833331 Cd\n0.000000 0.000000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.000000 0.000000 0.666668 Cd\n0.333333 0.666667 0.872183 I\n0.666667 0.333333 0.961209 I\n0.666667 0.333333 0.461207 I\n0.000000 0.000000 0.205479 I\n0.333333 0.666667 0.372158 I\n0.333333 0.666667 0.538793 I\n0.666667 0.333333 0.127817 I\n0.333333 0.666667 0.705508 I\n0.000000 0.000000 0.794521 I\n0.666667 0.333333 0.627842 I\n0.666667 0.333333 0.294492 I\n0.333333 0.666667 0.038791 I\n",
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"volume": 722.7638626708041,
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"formula_full": "Cd6 I12",
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"formula_anonymous": "AB2",
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"spacegroup": 164
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{
"id": "mp-1080128",
"created_at": "2022-09-04T14:39:08.072084Z",
"structure_string": "Sr2 Mn2 Sb2 F2\n1.0\n4.451885 0.000000 0.000000\n0.000000 4.451885 0.000000\n0.000000 0.000000 9.603600\nSr Mn Sb F\n2 2 2 2\ndirect\n0.000000 0.500000 0.867053 Sr\n0.500000 0.000000 0.132947 Sr\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.312461 Sb\n0.500000 0.000000 0.687539 Sb\n0.500000 0.500000 0.000000 F\n0.000000 0.000000 0.000000 F\n",
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],
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"density_atomic": 0.04203083806474368,
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"formula_full": "Sr2 Mn2 Sb2 F2",
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{
"id": "mp-862977",
"created_at": "2022-09-04T14:39:13.604858Z",
"structure_string": "Pm2 Ag1 Ir1\n1.0\n0.000000 3.612962 3.612962\n3.612962 0.000000 3.612962\n3.612962 3.612962 0.000000\nPm Ag Ir\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Pm\n0.750000 0.750000 0.750000 Pm\n0.000000 0.000000 0.000000 Ag\n0.500000 0.500000 0.500000 Ir\n",
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"density_atomic": 0.04240722106770767,
"volume": 94.32355856597091,
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"formula_full": "Pm2 Ag1 Ir1",
"formula_reduced": "Pm2AgIr",
"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:34:35.915000Z",
"spacegroup": 225
},
{
"id": "mp-1219035",
"created_at": "2022-09-04T14:39:08.097011Z",
"structure_string": "Sn4 Te3 Se1\n1.0\n-2.961487 -2.961487 0.000000\n0.000000 2.961487 -2.961487\n14.593047 -11.631561 -14.593047\nSn Te Se\n4 3 1\ndirect\n0.055059 0.944940 0.165179 Sn\n0.810644 0.189356 0.431932 Sn\n0.566397 0.433603 0.699191 Sn\n0.313130 0.686870 0.939390 Sn\n0.745872 0.254128 0.237615 Te\n0.501498 0.498502 0.504495 Te\n0.257271 0.742729 0.771813 Te\n0.000129 0.999871 0.000386 Se\n",
"nsites": 8,
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"Te",
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],
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"density": 4.34445736112557,
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"volume": 357.98737575240466,
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"formula_full": "Sn4 Te3 Se1",
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"formula_anonymous": "AB3C4",
"energy": -32.29071776,
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},
{
"id": "mp-778169",
"created_at": "2022-09-04T14:39:13.365644Z",
"structure_string": "Li2 Cu4 S6 O24\n1.0\n7.444846 -4.299748 0.000000\n7.444846 4.299748 0.000000\n4.961539 0.000000 7.021160\nLi Cu S O\n2 4 6 24\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.354767 0.354767 0.354767 Cu\n0.145233 0.145233 0.145233 Cu\n0.645233 0.645233 0.645233 Cu\n0.854767 0.854767 0.854767 Cu\n0.750000 0.045899 0.454101 S\n0.954101 0.545899 0.250000 S\n0.545899 0.250000 0.954101 S\n0.454101 0.750000 0.045899 S\n0.045899 0.454101 0.750000 S\n0.250000 0.954101 0.545899 S\n0.910865 0.057916 0.268383 O\n0.731617 0.089135 0.942084 O\n0.893081 0.485833 0.694583 O\n0.014167 0.606919 0.805417 O\n0.589135 0.231617 0.442084 O\n0.768383 0.557916 0.410865 O\n0.942084 0.731617 0.089135 O\n0.194583 0.985833 0.393081 O\n0.514167 0.305417 0.106919 O\n0.305417 0.106919 0.514167 O\n0.393081 0.194583 0.985833 O\n0.557916 0.410865 0.768383 O\n0.442084 0.589135 0.231617 O\n0.694583 0.893081 0.485833 O\n0.606919 0.805417 0.014167 O\n0.805417 0.014167 0.606919 O\n0.485833 0.694583 0.893081 O\n0.057916 0.268383 0.910865 O\n0.231617 0.442084 0.589135 O\n0.410865 0.768383 0.557916 O\n0.106919 0.514167 0.305417 O\n0.985833 0.393081 0.194583 O\n0.268383 0.910865 0.057916 O\n0.089135 0.942084 0.731617 O\n",
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"volume": 449.5081676824056,
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"formula_full": "Li2 Cu4 S6 O24",
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},
{
"id": "mp-1096064",
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"structure_string": "Zr1 Zn1 Pd2\n1.0\n-4.924554 5.617689 7.945197\n4.924554 -5.617689 7.945197\n4.924554 5.617689 -7.945197\nZr Zn Pd\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 Zn\n0.000000 0.261111 0.261111 Pd\n0.000000 0.738889 0.738889 Pd\n",
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{
"id": "mp-1443713",
"created_at": "2022-09-04T14:39:06.407488Z",
"structure_string": "K4 Mo8 O26\n1.0\n8.248811 0.000000 0.000000\n-2.849143 8.044143 0.000000\n-2.342126 -4.101776 9.190008\nK Mo O\n4 8 26\ndirect\n0.310890 0.351393 0.430333 K\n0.689110 0.648607 0.569667 K\n0.375525 0.925897 0.309432 K\n0.624475 0.074103 0.690568 K\n0.765032 0.455908 0.050941 Mo\n0.234968 0.544092 0.949059 Mo\n0.769255 0.846074 0.062043 Mo\n0.230745 0.153926 0.937957 Mo\n0.047986 0.875165 0.731044 Mo\n0.952014 0.124835 0.268956 Mo\n0.065189 0.493531 0.709858 Mo\n0.934811 0.506469 0.290142 Mo\n0.694647 0.978121 0.962022 O\n0.305353 0.021879 0.037978 O\n0.068076 0.979854 0.882938 O\n0.931924 0.020146 0.117062 O\n0.286267 0.007062 0.611230 O\n0.713733 0.992938 0.388770 O\n0.768932 0.689954 0.945875 O\n0.231068 0.310046 0.054125 O\n0.534586 0.326821 0.183260 O\n0.465414 0.673179 0.816740 O\n0.295678 0.615172 0.570820 O\n0.704322 0.384828 0.429180 O\n0.978135 0.682431 0.664322 O\n0.021865 0.317569 0.335678 O\n0.877992 0.639414 0.145262 O\n0.122008 0.360586 0.854738 O\n0.775012 0.376150 0.909483 O\n0.224988 0.623850 0.090517 O\n0.952419 0.339050 0.647210 O\n0.047581 0.660950 0.352790 O\n0.932509 0.984995 0.658800 O\n0.067491 0.015005 0.341200 O\n0.098428 0.649851 0.864253 O\n0.901572 0.350149 0.135747 O\n0.570512 0.716270 0.227790 O\n0.429488 0.283730 0.772210 O\n",
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"volume": 609.7994451128341,
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"formula_full": "K4 Mo8 O26",
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"energy": -133.85391758,
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{
"id": "mp-1223669",
"created_at": "2022-09-04T14:39:13.368694Z",
"structure_string": "K2 Al6 Si6 O24\n1.0\n4.588044 2.651523 0.000000\n-4.588044 2.651523 0.000000\n0.000000 2.340990 20.458149\nK Al Si O\n2 6 6 24\ndirect\n0.102899 0.907755 0.739220 K\n0.907755 0.102899 0.239220 K\n0.805976 0.625256 0.502872 Al\n0.367161 0.181596 0.003078 Al\n0.181596 0.367161 0.503078 Al\n0.625256 0.805976 0.002872 Al\n0.462013 0.612183 0.635239 Al\n0.612183 0.462013 0.135239 Al\n0.391893 0.536776 0.866378 Si\n0.536776 0.391893 0.366378 Si\n0.804654 0.295849 0.637431 Si\n0.705458 0.191854 0.866650 Si\n0.191854 0.705458 0.366650 Si\n0.295849 0.804654 0.137431 Si\n0.700009 0.510017 0.667898 O\n0.531995 0.348471 0.834397 O\n0.348471 0.531995 0.334397 O\n0.510017 0.700009 0.167898 O\n0.548976 0.959245 0.656092 O\n0.057768 0.408321 0.844640 O\n0.408321 0.057769 0.344640 O\n0.959245 0.548976 0.156092 O\n0.882162 0.380474 0.556014 O\n0.617380 0.121776 0.945235 O\n0.121776 0.617380 0.445235 O\n0.380474 0.882162 0.056014 O\n0.103822 0.357267 0.668843 O\n0.593380 0.880254 0.833332 O\n0.880254 0.593380 0.333332 O\n0.357267 0.103822 0.168843 O\n0.067121 0.983046 0.531831 O\n0.014564 0.943604 0.965763 O\n0.943604 0.014564 0.465763 O\n0.983046 0.067121 0.031831 O\n0.479110 0.577899 0.550619 O\n0.414048 0.527966 0.944468 O\n0.527966 0.414048 0.444468 O\n0.577899 0.479110 0.050619 O\n",
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{
"id": "mp-722397",
"created_at": "2022-09-04T14:39:06.639401Z",
"structure_string": "Mg2 P4 H24 O22\n1.0\n-7.793480 0.000000 0.000000\n2.316962 7.548548 0.000000\n-0.827701 -3.469686 -8.586214\nMg P H O\n2 4 24 22\ndirect\n0.357925 0.231944 0.711122 Mg\n0.642075 0.768056 0.288878 Mg\n0.415714 0.097737 0.319998 P\n0.584286 0.902263 0.680002 P\n0.269843 0.435326 0.085995 P\n0.730157 0.564674 0.914005 P\n0.186237 0.013471 0.168039 H\n0.813763 0.986529 0.831961 H\n0.490650 0.320982 0.214632 H\n0.509350 0.679018 0.785368 H\n0.322686 0.736759 0.138452 H\n0.677314 0.263241 0.861548 H\n0.000042 0.267391 0.127636 H\n0.999958 0.732609 0.872364 H\n0.184885 0.440025 0.616608 H\n0.815115 0.559975 0.383392 H\n0.095884 0.414096 0.767957 H\n0.904116 0.585904 0.232043 H\n0.031204 0.961479 0.627614 H\n0.968796 0.038521 0.372386 H\n0.164376 0.833832 0.581355 H\n0.835624 0.166168 0.418645 H\n0.140952 0.500051 0.407639 H\n0.859048 0.499949 0.592361 H\n0.324545 0.631637 0.493940 H\n0.675455 0.368363 0.506060 H\n0.242537 0.895723 0.926566 H\n0.757463 0.104277 0.073434 H\n0.204621 0.977658 0.936620 H\n0.795379 0.022342 0.063380 H\n0.449743 0.222224 0.490396 O\n0.550257 0.777776 0.509604 O\n0.458034 0.906802 0.266646 O\n0.541966 0.093198 0.733354 O\n0.205515 0.057395 0.280610 O\n0.794485 0.942605 0.719390 O\n0.521458 0.203911 0.211501 O\n0.478542 0.796089 0.788499 O\n0.254981 0.271694 0.931796 O\n0.745019 0.728306 0.068204 O\n0.434261 0.499427 0.191744 O\n0.565739 0.500573 0.808256 O\n0.240603 0.613777 0.063183 O\n0.759397 0.386223 0.936817 O\n0.099993 0.372253 0.188714 O\n0.900007 0.627747 0.811286 O\n0.170071 0.361828 0.681990 O\n0.829929 0.638172 0.318010 O\n0.158728 0.966875 0.615760 O\n0.841272 0.033125 0.384240 O\n0.194978 0.582055 0.511866 O\n0.805022 0.417945 0.488134 O\n",
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"nelements": 4,
"elements": [
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"O"
],
"chemical_system": "H-Mg-O-P",
"density": 1.803738514483157,
"density_atomic": 0.10294536289828395,
"volume": 505.12231475038897,
"volume_molar": 5.849841693161282,
"formula_full": "Mg2 P4 H24 O22",
"formula_reduced": "MgP2H12O11",
"formula_anonymous": "AB2C11D12",
"energy": -303.80980968,
"energy_per_atom": -5.84249634,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -288.69580968,
"band_gap": 5.4433,
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"is_magnetic": false,
"total_magnetization": 0.00193,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:43.131000Z",
"spacegroup": 2
},
{
"id": "mp-1239181",
"created_at": "2022-09-04T14:39:15.884144Z",
"structure_string": "Rb4 Cr8 S16\n1.0\n6.003560 0.000000 0.000000\n0.000000 6.947412 0.000000\n0.000000 0.000000 15.973442\nRb Cr S\n4 8 16\ndirect\n0.341481 0.000000 0.000000 Rb\n0.658519 0.500000 0.500000 Rb\n0.038105 0.000000 0.500000 Rb\n0.961895 0.500000 0.000000 Rb\n0.983922 0.000000 0.247755 Cr\n0.983922 0.000000 0.752245 Cr\n0.016078 0.500000 0.252245 Cr\n0.016078 0.500000 0.747755 Cr\n0.500000 0.250000 0.250000 Cr\n0.500000 0.750000 0.750000 Cr\n0.500000 0.750000 0.250000 Cr\n0.500000 0.250000 0.750000 Cr\n0.836355 0.249768 0.332636 S\n0.836355 0.750232 0.667364 S\n0.163645 0.749768 0.167364 S\n0.163645 0.250232 0.832636 S\n0.163645 0.250232 0.167364 S\n0.163645 0.749768 0.832636 S\n0.836355 0.750232 0.332636 S\n0.836355 0.249768 0.667364 S\n0.667624 0.000000 0.166006 S\n0.667624 0.000000 0.833994 S\n0.332376 0.500000 0.333994 S\n0.332376 0.500000 0.666006 S\n0.331893 0.000000 0.329441 S\n0.331893 0.000000 0.670559 S\n0.668107 0.500000 0.170559 S\n0.668107 0.500000 0.829441 S\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Rb",
"Cr",
"S"
],
"chemical_system": "Cr-Rb-S",
"density": 3.167548138074114,
"density_atomic": 0.042026924747278115,
"volume": 666.2395635267943,
"volume_molar": 14.32924439799756,
"formula_full": "Rb4 Cr8 S16",
"formula_reduced": "Rb(CrS2)2",
"formula_anonymous": "AB2C4",
"energy": -178.73392408,
"energy_per_atom": -6.383354431428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -170.68592408,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 20.0001159,
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"updated_at": "2021-11-28T01:34:23.924000Z",
"spacegroup": 59
}
]
}