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{
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"results": [
{
"id": "mp-540219",
"created_at": "2022-09-04T14:44:58.914321Z",
"structure_string": "Li2 Cr1 P8 O24\n1.0\n7.224694 0.000000 0.000000\n-2.512547 6.918622 0.000000\n-3.244695 -2.721975 8.929717\nLi Cr P O\n2 1 8 24\ndirect\n0.808134 0.555340 0.750764 Li\n0.995132 0.506787 0.515685 Li\n0.200529 0.455379 0.254539 Cr\n0.291055 0.757607 0.028859 P\n0.730147 0.762214 0.468819 P\n0.975377 0.173959 0.679670 P\n0.501923 0.208898 0.199343 P\n0.504003 0.801005 0.824133 P\n0.010771 0.808066 0.295492 P\n0.271516 0.228847 0.515243 P\n0.712467 0.256560 0.986983 P\n0.251375 0.592849 0.103935 O\n0.426342 0.969192 0.161740 O\n0.109794 0.762431 0.904056 O\n0.488888 0.651059 0.399973 O\n0.703817 0.304851 0.339273 O\n0.316435 0.258673 0.202637 O\n0.941552 0.362142 0.668621 O\n0.771136 0.989031 0.546309 O\n0.017597 0.131848 0.828441 O\n0.866679 0.687567 0.573128 O\n0.806571 0.793496 0.333061 O\n0.473085 0.745733 0.969709 O\n0.541561 0.265294 0.057236 O\n0.174384 0.180164 0.635884 O\n0.149283 0.328310 0.416365 O\n0.967530 0.836520 0.143450 O\n0.211839 0.004313 0.420083 O\n0.064029 0.629975 0.323598 O\n0.678804 0.749674 0.803217 O\n0.298156 0.703857 0.684679 O\n0.909573 0.258758 0.106998 O\n0.509544 0.337618 0.590104 O\n0.577324 0.040190 0.865108 O\n0.745840 0.413875 0.907960 O\n",
"nsites": 35,
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"elements": [
"Li",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 2.5954478238645495,
"density_atomic": 0.07841358104761616,
"volume": 446.3512510510962,
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"formula_full": "Li2 Cr1 P8 O24",
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"updated_at": "2021-11-28T01:36:46.784000Z",
"spacegroup": 1
},
{
"id": "mp-849410",
"created_at": "2022-09-04T14:44:59.445207Z",
"structure_string": "Li6 Mn9 B9 O27\n1.0\n8.302940 0.000000 0.000000\n-4.112144 7.787022 0.000000\n-0.066780 -3.766201 8.736655\nLi Mn B O\n6 9 9 27\ndirect\n0.011694 0.717606 0.740263 Li\n0.024002 0.721140 0.411406 Li\n0.279864 0.306840 0.263704 Li\n0.282446 0.293411 0.601903 Li\n0.707447 0.980598 0.826340 Li\n0.698960 0.983044 0.154375 Li\n0.634965 0.634472 0.543123 Mn\n0.620732 0.604919 0.874519 Mn\n0.660635 0.652278 0.218195 Mn\n0.353314 0.014607 0.002099 Mn\n0.367780 0.008239 0.331843 Mn\n0.392381 0.009779 0.667068 Mn\n0.976580 0.342256 0.447349 Mn\n0.993427 0.366685 0.118813 Mn\n0.998919 0.357144 0.786055 Mn\n0.011463 0.996554 0.669402 B\n0.324770 0.665176 0.391983 B\n0.332279 0.665590 0.720264 B\n0.013174 0.013432 0.338457 B\n0.341120 0.671914 0.050426 B\n0.980743 0.988095 0.998784 B\n0.667827 0.336413 0.624150 B\n0.663769 0.337465 0.276847 B\n0.662036 0.321308 0.930433 B\n0.075488 0.893444 0.948228 O\n0.090718 0.900991 0.318047 O\n0.103924 0.893239 0.632310 O\n0.134075 0.550320 0.350927 O\n0.142559 0.561666 0.684028 O\n0.156359 0.541769 0.009465 O\n0.395698 0.858449 0.461913 O\n0.408239 0.862725 0.114444 O\n0.424819 0.860226 0.772188 O\n0.078479 0.178920 0.084365 O\n0.107209 0.187345 0.714513 O\n0.129010 0.208146 0.403853 O\n0.442657 0.592776 0.362097 O\n0.440880 0.579702 0.706403 O\n0.474069 0.614119 0.032231 O\n0.785826 0.894443 0.964406 O\n0.821608 0.904855 0.659556 O\n0.823588 0.935808 0.296242 O\n0.470150 0.226610 0.238418 O\n0.474416 0.214325 0.584118 O\n0.469869 0.197201 0.877313 O\n0.724151 0.511482 0.994554 O\n0.733262 0.530165 0.695754 O\n0.746770 0.532176 0.348226 O\n0.773420 0.254764 0.245806 O\n0.788623 0.271594 0.595772 O\n0.783743 0.253774 0.917021 O\n",
"nsites": 51,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.1318544063783746,
"density_atomic": 0.09028626526087535,
"volume": 564.8699705612958,
"volume_molar": 6.6700519094454505,
"formula_full": "Li6 Mn9 B9 O27",
"formula_reduced": "Li2Mn3(BO3)3",
"formula_anonymous": "A2B3C3D9",
"energy": -411.70893833,
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"updated_at": "2021-11-28T01:36:51.061000Z",
"spacegroup": 1
},
{
"id": "mp-1042403",
"created_at": "2022-09-04T14:44:59.468524Z",
"structure_string": "Ca6 Cr12 Cu6 O42\n1.0\n8.970883 0.000000 0.000000\n0.000000 10.174264 -0.407395\n0.000000 -0.075667 10.351855\nCa Cr Cu O\n6 12 6 42\ndirect\n0.442333 0.176525 0.567088 Ca\n0.931629 0.500000 0.750000 Ca\n0.442333 0.823475 0.932912 Ca\n0.068371 0.500000 0.250000 Ca\n0.557667 0.823475 0.432912 Ca\n0.557667 0.176525 0.067088 Ca\n0.208036 0.163083 0.289864 Cr\n0.746769 0.164502 0.381431 Cr\n0.253231 0.164502 0.881431 Cr\n0.791964 0.163083 0.789864 Cr\n0.289189 0.475884 0.960266 Cr\n0.746769 0.835498 0.118569 Cr\n0.710811 0.475884 0.460266 Cr\n0.253231 0.835498 0.618569 Cr\n0.289189 0.524116 0.539734 Cr\n0.710811 0.524116 0.039734 Cr\n0.791964 0.836917 0.710136 Cr\n0.208036 0.836917 0.210136 Cr\n0.941967 0.807228 0.409957 Cu\n0.058033 0.192772 0.590043 Cu\n0.448061 0.500000 0.250000 Cu\n0.941967 0.192772 0.090043 Cu\n0.551939 0.500000 0.750000 Cu\n0.058033 0.807228 0.909957 Cu\n0.788335 0.189527 0.955115 O\n0.769702 0.827097 0.281382 O\n0.853865 0.000000 0.750000 O\n0.877907 0.510737 0.103858 O\n0.381803 0.945872 0.569327 O\n0.922591 0.263451 0.718378 O\n0.356016 0.309518 0.936150 O\n0.122093 0.510737 0.603858 O\n0.712243 0.487731 0.876779 O\n0.381803 0.054128 0.930673 O\n0.712243 0.512269 0.623221 O\n0.415110 0.571798 0.879652 O\n0.909466 0.854741 0.040604 O\n0.077409 0.263451 0.218378 O\n0.643984 0.690482 0.063850 O\n0.356016 0.690482 0.563850 O\n0.922591 0.736549 0.781622 O\n0.618197 0.054128 0.430673 O\n0.211665 0.189527 0.455115 O\n0.584890 0.428202 0.120348 O\n0.374289 0.812687 0.273602 O\n0.287757 0.512269 0.123221 O\n0.090534 0.854741 0.540604 O\n0.287757 0.487731 0.376779 O\n0.877907 0.489263 0.396142 O\n0.584890 0.571798 0.379652 O\n0.122093 0.489263 0.896142 O\n0.625711 0.812687 0.773602 O\n0.625711 0.187313 0.726398 O\n0.090534 0.145259 0.959396 O\n0.077409 0.736549 0.281622 O\n0.788335 0.810473 0.544885 O\n0.146135 0.000000 0.250000 O\n0.230298 0.827097 0.781382 O\n0.618197 0.945872 0.069327 O\n0.909466 0.145259 0.459396 O\n0.211665 0.810473 0.044885 O\n0.769702 0.172903 0.218618 O\n0.415110 0.428202 0.620348 O\n0.643984 0.309518 0.436150 O\n0.230298 0.172903 0.718618 O\n0.374289 0.187313 0.226398 O\n",
"nsites": 66,
"nelements": 4,
"elements": [
"Ca",
"Cr",
"Cu",
"O"
],
"chemical_system": "Ca-Cr-Cu-O",
"density": 3.3712749976801204,
"density_atomic": 0.06987385280304194,
"volume": 944.5593358940515,
"volume_molar": 8.618589813524391,
"formula_full": "Ca6 Cr12 Cu6 O42",
"formula_reduced": "CaCr2CuO7",
"formula_anonymous": "ABC2D7",
"energy": -488.86751290000007,
"energy_per_atom": -7.407083528787879,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:52.289000Z",
"spacegroup": 13
},
{
"id": "mp-772976",
"created_at": "2022-09-04T14:44:58.927408Z",
"structure_string": "Li8 Mn15 Ni1 O32\n1.0\n5.910788 -5.932573 0.000000\n5.910788 5.932573 0.000000\n-0.043651 0.000000 8.374421\nLi Mn Ni O\n8 15 1 32\ndirect\n0.121474 0.126463 0.625989 Li\n0.878526 0.374011 0.873537 Li\n0.873537 0.878526 0.374011 Li\n0.625989 0.121474 0.126463 Li\n0.623124 0.623124 0.623124 Li\n0.376876 0.376876 0.376876 Li\n0.374011 0.873537 0.878526 Li\n0.126463 0.625989 0.121474 Li\n0.004635 0.248843 0.252229 Mn\n0.000000 0.504061 0.495939 Mn\n0.995365 0.747771 0.751157 Mn\n0.750560 0.500000 0.249440 Mn\n0.756609 0.243391 0.500000 Mn\n0.747771 0.751157 0.995365 Mn\n0.751157 0.995365 0.747771 Mn\n0.504061 0.495939 0.000000 Mn\n0.500000 0.249440 0.750560 Mn\n0.500000 0.756609 0.243391 Mn\n0.495939 0.000000 0.504061 Mn\n0.248843 0.252229 0.004635 Mn\n0.243391 0.500000 0.756609 Mn\n0.252229 0.004635 0.248843 Mn\n0.249440 0.750560 0.500000 Mn\n0.000000 0.000000 0.000000 Ni\n0.019488 0.248762 0.022904 O\n0.022904 0.019488 0.248762 O\n0.011609 0.737506 0.513901 O\n0.997544 0.516390 0.726701 O\n0.002456 0.273299 0.483610 O\n0.988391 0.486099 0.262494 O\n0.977096 0.751238 0.980512 O\n0.980512 0.977096 0.751238 O\n0.776258 0.241266 0.269047 O\n0.769179 0.495668 0.483141 O\n0.760870 0.760870 0.760870 O\n0.751238 0.980512 0.977096 O\n0.730953 0.758734 0.223742 O\n0.737506 0.513901 0.011609 O\n0.758734 0.223742 0.730953 O\n0.726701 0.997544 0.516390 O\n0.516859 0.504332 0.230821 O\n0.516390 0.726701 0.997544 O\n0.513901 0.011609 0.737506 O\n0.504332 0.230821 0.516859 O\n0.495668 0.483141 0.769179 O\n0.486099 0.262494 0.988391 O\n0.483610 0.002456 0.273299 O\n0.483141 0.769179 0.495668 O\n0.273299 0.483610 0.002456 O\n0.241266 0.269047 0.776258 O\n0.262494 0.988391 0.486099 O\n0.269047 0.776258 0.241266 O\n0.248762 0.022904 0.019488 O\n0.239130 0.239130 0.239130 O\n0.230821 0.516859 0.504332 O\n0.223742 0.730953 0.758734 O\n",
"nsites": 56,
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"elements": [
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"Ni",
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],
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"density_atomic": 0.09534869809080433,
"volume": 587.3179300955844,
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"formula_full": "Li8 Mn15 Ni1 O32",
"formula_reduced": "Li8Mn15NiO32",
"formula_anonymous": "AB8C15D32",
"energy": -430.9809026,
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"spacegroup": 155
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{
"id": "mp-1185442",
"created_at": "2022-09-04T14:44:58.938940Z",
"structure_string": "Lu2 Cu1 Pd1\n1.0\n0.000000 3.406006 3.406006\n3.406006 0.000000 3.406006\n3.406006 3.406006 0.000000\nLu Cu Pd\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Lu\n0.750000 0.750000 0.750000 Lu\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Pd\n",
"nsites": 4,
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"elements": [
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"Pd"
],
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"density": 10.924528278599164,
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"volume": 79.0253124628317,
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"formula_full": "Lu2 Cu1 Pd1",
"formula_reduced": "Lu2CuPd",
"formula_anonymous": "ABC2",
"energy": -20.89062574,
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"updated_at": "2021-11-28T01:36:51.076000Z",
"spacegroup": 225
},
{
"id": "mp-1221557",
"created_at": "2022-09-04T14:44:58.966390Z",
"structure_string": "Mn1 Zn1 Cr4 S8\n1.0\n0.000000 5.045122 5.045122\n5.045122 0.000000 5.045122\n5.045122 5.045122 0.000000\nMn Zn Cr S\n1 1 4 8\ndirect\n0.750000 0.750000 0.750000 Mn\n0.500000 0.500000 0.500000 Zn\n0.624202 0.125266 0.125266 Cr\n0.125266 0.624202 0.125266 Cr\n0.125266 0.125266 0.624202 Cr\n0.125266 0.125266 0.125266 Cr\n0.342953 0.885682 0.885682 S\n0.885682 0.342953 0.885682 S\n0.885682 0.885682 0.342953 S\n0.885682 0.885682 0.885682 S\n0.906213 0.364596 0.364596 S\n0.364596 0.906213 0.364596 S\n0.364596 0.364596 0.906213 S\n0.364596 0.364596 0.364596 S\n",
"nsites": 14,
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"elements": [
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"Cr",
"S"
],
"chemical_system": "Cr-Mn-S-Zn",
"density": 3.7813741495795647,
"density_atomic": 0.05451085850357798,
"volume": 256.8295635828423,
"volume_molar": 11.047598451608902,
"formula_full": "Mn1 Zn1 Cr4 S8",
"formula_reduced": "MnZn(CrS2)4",
"formula_anonymous": "ABC4D8",
"energy": -96.35983091,
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"updated_at": "2021-11-28T01:36:53.558000Z",
"spacegroup": 216
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{
"id": "mp-1212413",
"created_at": "2022-09-04T14:44:58.985144Z",
"structure_string": "Hg4 C4 N8 Cl8 O4\n1.0\n7.407414 0.000000 0.000000\n1.334749 9.223356 0.000000\n2.514567 2.586648 10.459738\nHg C N Cl O\n4 4 8 8 4\ndirect\n0.713419 0.158052 0.487213 Hg\n0.286581 0.841948 0.512787 Hg\n0.708434 0.404742 0.122097 Hg\n0.291566 0.595258 0.877903 Hg\n0.168866 0.206261 0.038488 C\n0.831134 0.793739 0.961512 C\n0.198417 0.258229 0.377023 C\n0.801583 0.741771 0.622977 C\n0.198713 0.054037 0.089656 N\n0.801287 0.945963 0.910344 N\n0.294352 0.379716 0.304899 N\n0.705648 0.620284 0.695101 N\n0.222799 0.103588 0.963490 N\n0.777201 0.896412 0.036510 N\n0.276223 0.346701 0.431137 N\n0.723777 0.653299 0.568863 N\n0.668057 0.048056 0.331387 Cl\n0.331943 0.951944 0.668613 Cl\n0.342457 0.703822 0.031173 Cl\n0.657543 0.296178 0.968827 Cl\n0.234396 0.500955 0.717910 Cl\n0.765604 0.499045 0.282090 Cl\n0.239051 0.732927 0.360550 Cl\n0.760949 0.267073 0.639450 Cl\n0.116047 0.152500 0.384859 O\n0.883953 0.847500 0.615141 O\n0.125637 0.331617 0.051917 O\n0.874363 0.668383 0.948083 O\n",
"nsites": 28,
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"N",
"Cl",
"O"
],
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"density": 3.0441766826850882,
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"volume": 714.6220229813899,
"volume_molar": 15.369837187821018,
"formula_full": "Hg4 C4 N8 Cl8 O4",
"formula_reduced": "HgCN2Cl2O",
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"energy": -148.10072626,
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"updated_at": "2021-11-28T01:36:51.068000Z",
"spacegroup": 2
},
{
"id": "mp-1208521",
"created_at": "2022-09-04T14:44:58.990643Z",
"structure_string": "Tb4 Cd2 Cu4\n1.0\n7.656503 0.000000 0.000000\n0.000000 7.656503 0.000000\n0.000000 0.000000 3.650663\nTb Cd Cu\n4 2 4\ndirect\n0.676905 0.176905 0.500000 Tb\n0.323095 0.823095 0.500000 Tb\n0.176905 0.323095 0.500000 Tb\n0.823095 0.676905 0.500000 Tb\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.000000 Cd\n0.116829 0.616829 0.000000 Cu\n0.883171 0.383171 0.000000 Cu\n0.616829 0.883171 0.000000 Cu\n0.383171 0.116829 0.000000 Cu\n",
"nsites": 10,
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"elements": [
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"Cd",
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],
"chemical_system": "Cd-Cu-Tb",
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