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{
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"results": [
{
"id": "mp-1196081",
"created_at": "2022-09-04T14:46:54.508547Z",
"structure_string": "Li4 B4 H16 C8 O24 F8\n1.0\n13.079428 0.000000 0.000000\n0.000000 5.685575 0.000000\n0.000000 2.603107 9.272372\nLi B H C O F\n4 4 16 8 24 8\ndirect\n0.748605 0.451956 0.297648 Li\n0.248605 0.048044 0.702352 Li\n0.251395 0.548044 0.702352 Li\n0.751395 0.951956 0.297648 Li\n0.618255 0.517593 0.823632 B\n0.118255 0.982407 0.176368 B\n0.381745 0.482407 0.176368 B\n0.881745 0.017593 0.823632 B\n0.601316 0.758916 0.163178 H\n0.101316 0.741084 0.836822 H\n0.398684 0.241084 0.836822 H\n0.898684 0.258916 0.163178 H\n0.698121 0.817317 0.062247 H\n0.198121 0.682683 0.937753 H\n0.301879 0.182683 0.937753 H\n0.801879 0.317317 0.062247 H\n0.901217 0.677406 0.396935 H\n0.401217 0.822594 0.603065 H\n0.098783 0.322594 0.603065 H\n0.598783 0.177406 0.396935 H\n0.921155 0.718866 0.231176 H\n0.421155 0.781134 0.768824 H\n0.078845 0.281134 0.768824 H\n0.578845 0.218866 0.231176 H\n0.658798 0.545013 0.585600 C\n0.158798 0.954987 0.414400 C\n0.341202 0.454987 0.414400 C\n0.841202 0.045013 0.585600 C\n0.580496 0.336912 0.639891 C\n0.080496 0.163088 0.360109 C\n0.419504 0.663088 0.360109 C\n0.919504 0.836912 0.639891 C\n0.678887 0.644926 0.690986 O\n0.178887 0.855074 0.309014 O\n0.321113 0.355074 0.309014 O\n0.821113 0.144926 0.690986 O\n0.554153 0.332803 0.773614 O\n0.054153 0.167197 0.226386 O\n0.445847 0.667197 0.226386 O\n0.945847 0.832803 0.773614 O\n0.693728 0.608792 0.463355 O\n0.193728 0.891208 0.536645 O\n0.306272 0.391208 0.536645 O\n0.806272 0.108792 0.463355 O\n0.546868 0.203632 0.570014 O\n0.046868 0.296368 0.429986 O\n0.453132 0.796368 0.429986 O\n0.953132 0.703632 0.570014 O\n0.675970 0.768840 0.162879 O\n0.175970 0.731160 0.837121 O\n0.324030 0.231160 0.837121 O\n0.824030 0.268840 0.162879 O\n0.866815 0.695132 0.303300 O\n0.366815 0.804868 0.696700 O\n0.133185 0.304868 0.696700 O\n0.633185 0.195132 0.303300 O\n0.683687 0.397735 0.934270 F\n0.183687 0.102265 0.065730 F\n0.316313 0.602265 0.065730 F\n0.816313 0.897735 0.934270 F\n0.555127 0.683453 0.865745 F\n0.055127 0.816547 0.134255 F\n0.444873 0.316547 0.134255 F\n0.944873 0.183453 0.865745 F\n",
"nsites": 64,
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"elements": [
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"B",
"H",
"C",
"O",
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],
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"density": 1.7319718902717345,
"density_atomic": 0.09281666994441932,
"volume": 689.5313098210119,
"volume_molar": 6.488210322139538,
"formula_full": "Li4 B4 H16 C8 O24 F8",
"formula_reduced": "LiBH4C2(O3F)2",
"formula_anonymous": "ABC2D2E4F6",
"energy": -417.27514862,
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"band_gap": 3.4009,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:37:41.814000Z",
"spacegroup": 14
},
{
"id": "mp-25390",
"created_at": "2022-09-04T14:46:28.544660Z",
"structure_string": "Li4 Co2 P2 O8 F2\n1.0\n5.338332 0.000000 0.000000\n-0.383620 5.343849 0.000000\n-2.354543 -2.553045 6.633727\nLi Co P O F\n4 2 2 8 2\ndirect\n0.164911 0.546618 0.121076 Li\n0.522513 0.150754 0.860811 Li\n0.484722 0.958102 0.478055 Li\n0.772948 0.454171 0.708658 Li\n0.009741 0.000789 0.019924 Co\n0.988901 0.996610 0.504618 Co\n0.663576 0.374363 0.260497 P\n0.339824 0.629291 0.766950 P\n0.272750 0.791756 0.624459 O\n0.722372 0.241237 0.422546 O\n0.322659 0.323839 0.657580 O\n0.140260 0.659084 0.882753 O\n0.865187 0.329800 0.147095 O\n0.377329 0.253115 0.094562 O\n0.672241 0.677189 0.363809 O\n0.637678 0.738052 0.906515 O\n0.825440 0.109194 0.748302 F\n0.144830 0.897669 0.273199 F\n",
"nsites": 18,
"nelements": 5,
"elements": [
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"Co",
"P",
"O",
"F"
],
"chemical_system": "Co-F-Li-O-P",
"density": 3.2779599627600122,
"density_atomic": 0.09511634479758446,
"volume": 189.2419230186516,
"volume_molar": 6.331341656174467,
"formula_full": "Li4 Co2 P2 O8 F2",
"formula_reduced": "Li2CoPO4F",
"formula_anonymous": "ABCD2E4",
"energy": -121.50339186,
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"updated_at": "2021-11-28T01:37:43.370000Z",
"spacegroup": 1
},
{
"id": "mp-1518216",
"created_at": "2022-09-04T14:46:55.338941Z",
"structure_string": "K4 Ca4 Ce4 Bi4 O24\n1.0\n8.549238 0.000000 0.000000\n0.000000 8.528393 0.000000\n0.000000 0.000000 8.456467\nK Ca Ce Bi O\n4 4 4 4 24\ndirect\n0.000000 0.500000 0.500000 K\n0.500000 -0.000000 0.500000 K\n0.500000 -0.000000 -0.000000 K\n0.000000 0.500000 -0.000000 K\n0.500000 0.500000 -0.000000 Ca\n0.000000 0.000000 0.500000 Ca\n-0.000000 0.000000 -0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.250000 0.250000 0.250000 Ce\n0.750000 0.750000 0.250000 Ce\n0.750000 0.250000 0.750000 Ce\n0.250000 0.750000 0.750000 Ce\n0.750000 0.750000 0.750000 Bi\n0.250000 0.250000 0.750000 Bi\n0.250000 0.750000 0.250000 Bi\n0.750000 0.250000 0.250000 Bi\n0.993438 0.207464 0.304016 O\n0.006562 0.792536 0.304016 O\n0.006562 0.207464 0.695984 O\n0.993438 0.792536 0.695984 O\n0.273901 0.996536 0.286167 O\n0.273901 0.003464 0.713833 O\n0.726099 0.003464 0.286167 O\n0.726099 0.996536 0.713833 O\n0.196848 0.202234 0.993451 O\n0.803152 0.202234 0.006549 O\n0.196848 0.797766 0.006549 O\n0.803152 0.797766 0.993451 O\n0.506562 0.292536 0.195984 O\n0.493438 0.707464 0.195984 O\n0.493438 0.292536 0.804016 O\n0.506562 0.707464 0.804016 O\n0.226099 0.503464 0.213833 O\n0.226099 0.496536 0.786167 O\n0.773901 0.496536 0.213833 O\n0.773901 0.503464 0.786167 O\n0.303152 0.297766 0.506549 O\n0.696848 0.297766 0.493451 O\n0.303152 0.702234 0.493451 O\n0.696848 0.702234 0.506549 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"K",
"Ca",
"Ce",
"Bi",
"O"
],
"chemical_system": "Bi-Ca-Ce-K-O",
"density": 5.647806115918415,
"density_atomic": 0.06487485802043903,
"volume": 616.5716769260268,
"volume_molar": 9.282703567694446,
"formula_full": "K4 Ca4 Ce4 Bi4 O24",
"formula_reduced": "KCaCeBiO6",
"formula_anonymous": "ABCDE6",
"energy": -274.57374331,
"energy_per_atom": -6.86434358275,
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"updated_at": "2021-11-28T01:37:50.767000Z",
"spacegroup": 48
},
{
"id": "mp-1096010",
"created_at": "2022-09-04T14:46:41.251232Z",
"structure_string": "Cs2 I1 Br1\n1.0\n-6.743196 6.946807 9.545157\n6.743196 -6.946807 9.545157\n6.743196 6.946807 -9.545157\nCs I Br\n2 1 1\ndirect\n0.758990 0.000000 0.758990 Cs\n0.241010 0.000000 0.241010 Cs\n0.500000 0.000000 0.500000 I\n0.000000 0.000000 0.000000 Br\n",
"nsites": 4,
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"elements": [
"Cs",
"I",
"Br"
],
"chemical_system": "Br-Cs-I",
"density": 0.4387999142202584,
"density_atomic": 0.002236484576226247,
"volume": 1788.521165099845,
"volume_molar": 269.2681552117616,
"formula_full": "Cs2 I1 Br1",
"formula_reduced": "Cs2IBr",
"formula_anonymous": "ABC2",
"energy": -10.9574046,
"energy_per_atom": -2.73935115,
"energy_above_hull": null,
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"energy_uncorrected": -10.0444046,
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"updated_at": "2021-11-28T01:37:48.284000Z",
"spacegroup": 71
},
{
"id": "mp-774463",
"created_at": "2022-09-04T14:47:01.713823Z",
"structure_string": "Li6 Cr4 P6 O24\n1.0\n4.379791 7.387809 0.000000\n-4.379791 7.387809 0.000000\n0.000000 4.777801 7.093940\nLi Cr P O\n6 4 6 24\ndirect\n0.995122 0.502979 0.722381 Li\n0.849404 0.150596 0.000000 Li\n0.497021 0.004878 0.277619 Li\n0.153567 0.846433 0.500000 Li\n0.749440 0.656571 0.096175 Li\n0.343429 0.250560 0.903825 Li\n0.855148 0.361495 0.607900 Cr\n0.638505 0.144852 0.392100 Cr\n0.354303 0.854661 0.105428 Cr\n0.145339 0.645697 0.894572 Cr\n0.249108 0.048266 0.702336 P\n0.951734 0.750892 0.297664 P\n0.544270 0.455730 0.000000 P\n0.459940 0.540060 0.500000 P\n0.036926 0.249625 0.208487 P\n0.750375 0.963074 0.791513 P\n0.712988 0.999038 0.619620 O\n0.485660 0.376737 0.455808 O\n0.076059 0.230779 0.704399 O\n0.876732 0.207140 0.219872 O\n0.408031 0.069865 0.511759 O\n0.196023 0.885641 0.731611 O\n0.930135 0.591969 0.488241 O\n0.769221 0.923941 0.295601 O\n0.567661 0.261326 0.158113 O\n0.623263 0.514340 0.544192 O\n0.265516 0.566195 0.662704 O\n0.000962 0.287012 0.380380 O\n0.983994 0.694322 0.135593 O\n0.738674 0.432339 0.841887 O\n0.384913 0.484401 0.944345 O\n0.433805 0.734484 0.337296 O\n0.230547 0.087365 0.184663 O\n0.066186 0.414132 0.017241 O\n0.792860 0.123268 0.780128 O\n0.585868 0.933814 0.982759 O\n0.114359 0.803977 0.268389 O\n0.912635 0.769453 0.815337 O\n0.515599 0.615087 0.055655 O\n0.305678 0.016006 0.864407 O\n",
"nsites": 40,
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"elements": [
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],
"chemical_system": "Cr-Li-O-P",
"density": 2.964077452159347,
"density_atomic": 0.08713114857313062,
"volume": 459.0780754649106,
"volume_molar": 6.911581975698986,
"formula_full": "Li6 Cr4 P6 O24",
"formula_reduced": "Li3Cr2(PO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -306.31613869,
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"spacegroup": 5
},
{
"id": "mp-546202",
"created_at": "2022-09-04T14:47:04.678354Z",
"structure_string": "Li4 C1 O4\n1.0\n4.139556 0.000000 0.000000\n0.000000 4.139556 0.000000\n0.000000 0.000000 4.139556\nLi C O\n4 1 4\ndirect\n0.719118 0.280882 0.719118 Li\n0.719118 0.719118 0.280882 Li\n0.280882 0.280882 0.280882 Li\n0.280882 0.719118 0.719118 Li\n0.000000 0.000000 0.000000 C\n0.799384 0.200616 0.200616 O\n0.799384 0.799384 0.799384 O\n0.200616 0.799384 0.200616 O\n0.200616 0.200616 0.799384 O\n",
"nsites": 9,
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"elements": [
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"C",
"O"
],
"chemical_system": "C-Li-O",
"density": 2.429233455592647,
"density_atomic": 0.12687650974472087,
"volume": 70.93511650114158,
"volume_molar": 4.746458404409703,
"formula_full": "Li4 C1 O4",
"formula_reduced": "Li4CO4",
"formula_anonymous": "AB4C4",
"energy": -53.42820072,
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},
{
"id": "mp-1233899",
"created_at": "2022-09-04T14:46:39.143011Z",
"structure_string": "Mg1 Tl2 Pb16 Br18 O8\n1.0\n8.482053 0.032710 0.120161\n0.047323 12.601601 -0.043934\n0.182672 -0.042653 12.800738\nMg Tl Pb Br O\n1 2 16 18 8\ndirect\n0.809280 0.363988 0.906567 Mg\n0.661889 0.756822 0.749122 Tl\n0.330234 0.253255 0.248472 Tl\n0.874711 0.285261 0.113463 Pb\n0.355272 0.186960 0.610626 Pb\n0.188507 0.671132 0.018813 Pb\n0.626642 0.393035 0.667336 Pb\n0.653754 0.128627 0.797485 Pb\n0.643161 0.805848 0.382901 Pb\n0.171317 0.832640 0.475567 Pb\n0.822443 0.979039 0.164041 Pb\n0.362836 0.610501 0.301295 Pb\n0.165891 0.479466 0.649607 Pb\n0.818894 0.162119 0.504450 Pb\n0.358111 0.885276 0.195433 Pb\n0.354914 0.317252 0.873325 Pb\n0.187233 0.022653 0.835039 Pb\n0.654503 0.691333 0.113604 Pb\n0.825941 0.517646 0.330812 Pb\n0.890891 0.866916 0.961946 Br\n0.142694 0.127358 0.044810 Br\n0.115901 0.468133 0.134984 Br\n0.584633 0.437464 0.128333 Br\n0.397917 0.572464 0.859134 Br\n0.396240 0.626893 0.558729 Br\n0.110284 0.361573 0.455024 Br\n0.118338 0.035546 0.367255 Br\n0.592272 0.066195 0.366913 Br\n0.003442 0.754069 0.249171 Br\n0.872433 0.965148 0.626466 Br\n0.381273 0.927501 0.631029 Br\n0.892208 0.551634 0.849773 Br\n0.598041 0.367479 0.421602 Br\n0.399490 0.872706 0.932041 Br\n0.879890 0.630997 0.531146 Br\n0.604524 0.124521 0.061059 Br\n0.994365 0.257232 0.752025 Br\n0.625589 0.205794 0.629671 O\n0.376404 0.145638 0.791131 O\n0.380447 0.702866 0.139057 O\n0.633401 0.642293 0.293764 O\n0.630189 0.856332 0.202583 O\n0.362328 0.358827 0.689981 O\n0.622344 0.311819 0.836545 O\n0.372678 0.794749 0.355162 O\n",
"nsites": 45,
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"elements": [
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"Tl",
"Pb",
"Br",
"O"
],
"chemical_system": "Br-Mg-O-Pb-Tl",
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"density_atomic": 0.03289653096347809,
"volume": 1367.9253915848833,
"volume_molar": 18.30630946067175,
"formula_full": "Mg1 Tl2 Pb16 Br18 O8",
"formula_reduced": "MgTl2Pb16(Br9O4)2",
"formula_anonymous": "AB2C8D16E18",
"energy": -186.82989559,
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"spacegroup": 1
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{
"id": "mp-1280674",
"created_at": "2022-09-04T14:46:52.567450Z",
"structure_string": "Na1 Mn2 Mo2 H3 O10\n1.0\n4.317489 3.325310 -2.117028\n4.317418 -3.325065 -2.116787\n0.025561 0.000282 -7.812815\nNa Mn Mo H O\n1 2 2 3 10\ndirect\n0.502838 0.497210 0.499994 Na\n0.503530 0.994360 0.000172 Mn\n0.006145 0.494857 0.000276 Mn\n0.090075 0.082682 0.704726 Mo\n0.917166 0.909883 0.295299 Mo\n0.507927 0.494324 0.999203 H\n0.681416 0.669210 0.779859 H\n0.330718 0.318520 0.219990 H\n0.760148 0.754322 0.526532 O\n0.245837 0.239861 0.473710 O\n0.830927 0.822552 0.126552 O\n0.177423 0.168976 0.873513 O\n0.647996 0.635432 0.919677 O\n0.364227 0.351712 0.080293 O\n0.818373 0.248418 0.263263 O\n0.751597 0.181502 0.736831 O\n0.255625 0.809967 0.263600 O\n0.190033 0.744211 0.736511 O\n",
"nsites": 18,
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"elements": [
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"Mo",
"H",
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],
"chemical_system": "H-Mn-Mo-Na-O",
"density": 3.616383205640115,
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"volume": 223.9670407300291,
"volume_molar": 7.493116915982713,
"formula_full": "Na1 Mn2 Mo2 H3 O10",
"formula_reduced": "NaMn2Mo2H3O10",
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"energy": -135.17241665,
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},
{
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