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{
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"results": [
{
"id": "mp-1043670",
"created_at": "2022-09-04T14:48:08.923122Z",
"structure_string": "Zn2 Ni8 O12\n1.0\n1.456814 -4.877556 0.000000\n1.456814 4.877556 0.000000\n0.000000 0.000000 14.899220\nZn Ni O\n2 8 12\ndirect\n0.343430 0.656570 0.750000 Zn\n0.656570 0.343430 0.250000 Zn\n0.136358 0.863642 0.044573 Ni\n0.595524 0.404476 0.634784 Ni\n0.863642 0.136358 0.955427 Ni\n0.404476 0.595524 0.365216 Ni\n0.136358 0.863642 0.455427 Ni\n0.863642 0.136358 0.544573 Ni\n0.404476 0.595524 0.134784 Ni\n0.595524 0.404476 0.865216 Ni\n0.500000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.953748 0.046252 0.839525 O\n0.046252 0.953748 0.160475 O\n0.046252 0.953748 0.339525 O\n0.953748 0.046252 0.660475 O\n0.221568 0.778432 0.923890 O\n0.778432 0.221568 0.076110 O\n0.778432 0.221568 0.423890 O\n0.221568 0.778432 0.576110 O\n0.697182 0.302818 0.750000 O\n0.302818 0.697182 0.250000 O\n",
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"elements": [
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"volume": 211.73853274489133,
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"formula_full": "Zn2 Ni8 O12",
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},
{
"id": "mp-1195170",
"created_at": "2022-09-04T14:48:08.934406Z",
"structure_string": "Ni10 H4 Se12 Cl8 O32\n1.0\n0.000000 -8.575910 0.000000\n-11.078377 4.287955 0.000000\n6.228394 0.000000 -11.431453\nNi H Se Cl O\n10 4 12 8 32\ndirect\n0.078465 0.328269 0.191301 Ni\n0.750196 0.671731 0.308699 Ni\n0.921535 0.671731 0.808699 Ni\n0.249804 0.328269 0.691301 Ni\n0.953128 0.513277 0.123949 Ni\n0.439852 0.486723 0.376051 Ni\n0.046872 0.486723 0.876051 Ni\n0.560148 0.513277 0.623949 Ni\n0.000000 0.000000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.680384 0.046133 0.924333 H\n0.634251 0.953867 0.575667 H\n0.319616 0.953867 0.075667 H\n0.365749 0.046133 0.424333 H\n0.741341 0.361474 0.289219 Se\n0.379866 0.638526 0.210781 Se\n0.258659 0.638526 0.710781 Se\n0.620134 0.361474 0.789219 Se\n0.600511 0.767729 0.900145 Se\n0.832782 0.232271 0.599855 Se\n0.399489 0.232271 0.099855 Se\n0.167218 0.767729 0.400145 Se\n0.910518 0.197511 0.900267 Se\n0.713007 0.802489 0.599733 Se\n0.089482 0.802489 0.099733 Se\n0.286993 0.197511 0.400267 Se\n0.950386 0.119231 0.197420 Cl\n0.831155 0.880769 0.302580 Cl\n0.049614 0.880769 0.802580 Cl\n0.168845 0.119231 0.697420 Cl\n0.160918 0.477389 0.403157 Cl\n0.683530 0.522611 0.096843 Cl\n0.839082 0.522611 0.596843 Cl\n0.316470 0.477389 0.903157 Cl\n0.864927 0.373150 0.188161 O\n0.491777 0.626850 0.311839 O\n0.135073 0.626850 0.811839 O\n0.508223 0.373150 0.688161 O\n0.743482 0.930300 0.947098 O\n0.813182 0.069700 0.552902 O\n0.256518 0.069700 0.052902 O\n0.186818 0.930300 0.447098 O\n0.026610 0.196881 0.008300 O\n0.829729 0.803119 0.491700 O\n0.973390 0.803119 0.991700 O\n0.170271 0.196881 0.508300 O\n0.678372 0.494160 0.330206 O\n0.184212 0.505840 0.169794 O\n0.321628 0.505840 0.669794 O\n0.815788 0.494160 0.830206 O\n0.317755 0.329931 0.208537 O\n0.987823 0.670069 0.291463 O\n0.682245 0.670069 0.791463 O\n0.012177 0.329931 0.708537 O\n0.543661 0.216740 0.193567 O\n0.326921 0.783260 0.306433 O\n0.456339 0.783260 0.806433 O\n0.673079 0.216740 0.693567 O\n0.071154 0.635826 0.046497 O\n0.435328 0.364174 0.453503 O\n0.928846 0.364174 0.953503 O\n0.564672 0.635826 0.546497 O\n0.695553 0.132097 0.921683 O\n0.563456 0.867903 0.578317 O\n0.304447 0.867903 0.078317 O\n0.436544 0.132097 0.421683 O\n",
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"elements": [
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"O"
],
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"density": 3.568691526257253,
"density_atomic": 0.0607695675141003,
"volume": 1086.0699310503746,
"volume_molar": 9.909796969680079,
"formula_full": "Ni10 H4 Se12 Cl8 O32",
"formula_reduced": "Ni5H2Se6(ClO4)4",
"formula_anonymous": "A2B4C5D6E16",
"energy": -368.34028831,
"energy_per_atom": -5.580913459242424,
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"updated_at": "2021-11-28T01:38:29.758000Z",
"spacegroup": 15
},
{
"id": "mp-1028873",
"created_at": "2022-09-04T14:48:08.940773Z",
"structure_string": "Te2 Mo2 W2 Se4 S2\n1.0\n1.671937 -2.895880 0.000000\n1.671937 2.895880 0.000000\n0.000000 0.000000 38.076771\nTe Mo W Se S\n2 2 2 4 2\ndirect\n0.333333 0.666667 0.419780 Te\n0.333333 0.666667 0.519435 Te\n0.000000 0.000000 0.469618 Mo\n0.333333 0.666667 0.281794 Mo\n0.000000 0.000000 0.093918 W\n0.333333 0.666667 0.657606 W\n0.000000 0.000000 0.701571 Se\n0.333333 0.666667 0.049908 Se\n0.333333 0.666667 0.137953 Se\n0.000000 0.000000 0.613576 Se\n0.000000 0.000000 0.321576 S\n0.000000 0.000000 0.242013 S\n",
"nsites": 12,
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"elements": [
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"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-Te-W",
"density": 5.380570032379605,
"density_atomic": 0.032545479010546684,
"volume": 368.7148066283271,
"volume_molar": 18.50377054843306,
"formula_full": "Te2 Mo2 W2 Se4 S2",
"formula_reduced": "TeMoWSe2S",
"formula_anonymous": "ABCDE2",
"energy": -86.17074763,
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"updated_at": "2021-11-28T01:38:32.329000Z",
"spacegroup": 156
},
{
"id": "mp-757470",
"created_at": "2022-09-04T14:48:08.953203Z",
"structure_string": "K2 Zn1 P4 H8 O16\n1.0\n6.917302 0.000000 0.000000\n0.835574 7.388258 0.000000\n2.102322 0.958983 7.249242\nK Zn P H O\n2 1 4 8 16\ndirect\n0.107787 0.735157 0.297416 K\n0.892213 0.264843 0.702584 K\n0.500000 0.500000 0.500000 Zn\n0.320248 0.273477 0.244469 P\n0.252456 0.812611 0.756746 P\n0.747544 0.187389 0.243254 P\n0.679752 0.726523 0.755531 P\n0.048050 0.274521 0.075013 H\n0.248784 0.045514 0.465450 H\n0.391324 0.189179 0.715514 H\n0.376832 0.331760 0.855262 H\n0.623168 0.668240 0.144738 H\n0.608676 0.810821 0.284486 H\n0.751216 0.954486 0.534550 H\n0.951950 0.725479 0.924987 H\n0.233962 0.351708 0.083455 O\n0.233146 0.081849 0.332432 O\n0.290529 0.393340 0.395079 O\n0.258479 0.011491 0.667372 O\n0.074346 0.788117 0.937125 O\n0.257152 0.674376 0.629245 O\n0.558348 0.231173 0.150828 O\n0.544595 0.704608 0.266084 O\n0.455405 0.295392 0.733916 O\n0.441652 0.768827 0.849172 O\n0.742848 0.325624 0.370755 O\n0.925654 0.211883 0.062875 O\n0.741521 0.988509 0.332628 O\n0.709471 0.606660 0.604921 O\n0.766854 0.918151 0.667568 O\n0.766038 0.648292 0.916545 O\n",
"nsites": 31,
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"elements": [
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],
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"density_atomic": 0.08367395676835546,
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"formula_full": "K2 Zn1 P4 H8 O16",
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"energy": -196.87638228,
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"spacegroup": 2
},
{
"id": "mp-1246617",
"created_at": "2022-09-04T14:48:09.024982Z",
"structure_string": "Mn6 Fe6 N10\n1.0\n5.460528 -0.124843 0.142359\n-0.804623 5.879413 -0.359545\n-1.689896 -2.714757 6.831806\nMn Fe N\n6 6 10\ndirect\n0.826271 0.413108 0.599702 Mn\n0.173729 0.586892 0.400298 Mn\n0.582855 0.876757 0.855715 Mn\n0.417145 0.123243 0.144285 Mn\n0.711766 0.553123 0.210592 Mn\n0.288234 0.446877 0.789408 Mn\n0.030768 0.272248 0.018440 Fe\n0.969232 0.727752 0.981560 Fe\n0.717016 0.945055 0.541762 Fe\n0.282984 0.054946 0.458238 Fe\n0.127458 0.918099 0.726632 Fe\n0.872542 0.081901 0.273368 Fe\n0.993853 0.196562 0.755198 N\n0.006147 0.803438 0.244802 N\n0.853059 0.661535 0.500207 N\n0.146941 0.338465 0.499793 N\n0.651134 0.558243 0.798948 N\n0.348866 0.441757 0.201052 N\n0.411857 0.877376 0.609350 N\n0.588143 0.122624 0.390650 N\n0.271912 0.796106 0.921163 N\n0.728088 0.203894 0.078837 N\n",
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"elements": [
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],
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"density": 6.216524494368613,
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"volume": 214.96644491443024,
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"formula_full": "Mn6 Fe6 N10",
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"energy": -194.4134819,
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{
"id": "mp-1519851",
"created_at": "2022-09-04T14:48:08.910504Z",
"structure_string": "Sr4 Ca4 Sm4 Nb4 O24\n1.0\n8.389710 0.000000 0.000000\n0.000000 8.380445 0.000000\n0.000000 0.000000 8.391517\nSr Ca Sm Nb O\n4 4 4 4 24\ndirect\n-0.000000 0.500000 0.500000 Sr\n0.500000 -0.000000 -0.000000 Sr\n-0.000000 0.500000 -0.000000 Sr\n-0.000000 -0.000000 0.500000 Sr\n0.500000 -0.000000 0.500000 Ca\n0.500000 0.500000 -0.000000 Ca\n-0.000000 -0.000000 -0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.253012 0.250238 0.250836 Sm\n0.746988 0.749762 0.250836 Sm\n0.746988 0.250238 0.749164 Sm\n0.253012 0.749762 0.749164 Sm\n0.747201 0.749518 0.750977 Nb\n0.252799 0.250482 0.750977 Nb\n0.252799 0.749518 0.249023 Nb\n0.747201 0.250482 0.249023 Nb\n0.983006 0.207561 0.285772 O\n0.016994 0.792439 0.285772 O\n0.016994 0.207561 0.714228 O\n0.983006 0.792439 0.714228 O\n0.286058 0.983505 0.204223 O\n0.286058 0.016495 0.795777 O\n0.713942 0.016495 0.204223 O\n0.713942 0.983505 0.795777 O\n0.203877 0.282764 0.984013 O\n0.796123 0.282764 0.015987 O\n0.203877 0.717236 0.015987 O\n0.796123 0.717236 0.984013 O\n0.516925 0.305446 0.203879 O\n0.483075 0.694554 0.203879 O\n0.483075 0.305446 0.796121 O\n0.516925 0.694554 0.796121 O\n0.215467 0.517311 0.299678 O\n0.215467 0.482689 0.700322 O\n0.784533 0.482689 0.299678 O\n0.784533 0.517311 0.700322 O\n0.307486 0.206726 0.518116 O\n0.692514 0.206726 0.481884 O\n0.307486 0.793274 0.481884 O\n0.692514 0.793274 0.518116 O\n",
"nsites": 40,
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"volume": 590.0033915401566,
"volume_molar": 8.882708681830541,
"formula_full": "Sr4 Ca4 Sm4 Nb4 O24",
"formula_reduced": "SrCaSmNbO6",
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"spacegroup": 16
},
{
"id": "mp-1220447",
"created_at": "2022-09-04T14:48:08.923684Z",
"structure_string": "Nd1 Fe3 O6\n1.0\n-2.681542 -4.644566 0.000000\n5.363083 0.000000 0.000000\n2.681542 1.548189 4.682759\nNd Fe O\n1 3 6\ndirect\n0.119260 0.880740 0.357781 Nd\n0.648897 0.351103 0.946691 Fe\n0.857508 0.142492 0.572524 Fe\n0.346452 0.653548 0.039357 Fe\n0.239902 0.048357 0.772085 O\n0.580540 0.760098 0.772085 O\n0.951643 0.419460 0.772085 O\n0.513415 0.320409 0.255797 O\n0.062792 0.486585 0.255797 O\n0.679591 0.937208 0.255797 O\n",
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"volume": 116.64374750202533,
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"formula_full": "Nd1 Fe3 O6",
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"spacegroup": 146
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{
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"created_at": "2022-09-04T14:48:08.947505Z",
"structure_string": "Rb2 Pd4 F10\n1.0\n-3.252050 3.893970 5.458703\n3.252050 -3.893970 5.458703\n3.252050 3.893970 -5.458703\nRb Pd F\n2 4 10\ndirect\n0.644144 0.394144 0.250000 Rb\n0.355856 0.605856 0.750000 Rb\n0.000000 0.000000 0.000000 Pd\n0.500000 0.000000 0.500000 Pd\n0.000000 0.500000 0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n0.949313 0.620355 0.808963 F\n0.050687 0.859650 0.671042 F\n0.688608 0.379645 0.828958 F\n0.311392 0.140350 0.691037 F\n0.050687 0.379645 0.191037 F\n0.949313 0.140350 0.328958 F\n0.343006 0.093006 0.250000 F\n0.656994 0.906994 0.750000 F\n0.688608 0.859650 0.308963 F\n0.311392 0.620355 0.171042 F\n",
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"formula_full": "Rb2 Pd4 F10",
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{
"id": "mp-550111",
"created_at": "2022-09-04T14:48:08.952968Z",
"structure_string": "Sm1 Bi2 Br1 O4\n1.0\n3.958292 0.000000 0.000000\n0.000000 3.958292 0.000000\n0.000000 0.000000 9.404330\nSm Bi Br O\n1 2 1 4\ndirect\n0.000000 0.000000 0.000000 Sm\n0.500000 0.500000 0.270089 Bi\n0.500000 0.500000 0.729911 Bi\n0.000000 0.000000 0.500000 Br\n0.500000 0.000000 0.152725 O\n0.500000 0.000000 0.847275 O\n0.000000 0.500000 0.847275 O\n0.000000 0.500000 0.152725 O\n",
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],
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"volume": 147.34775300544456,
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"formula_full": "Sm1 Bi2 Br1 O4",
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"formula_anonymous": "ABC2D4",
"energy": -52.99602831,
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