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{
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"results": [
{
"id": "mp-777053",
"created_at": "2022-09-04T14:39:19.955860Z",
"structure_string": "Li4 Mn3 Fe2 Sn3 O16\n1.0\n6.103796 0.000000 0.000000\n3.029174 5.324412 0.000000\n0.168986 0.029544 9.640162\nLi Mn Fe Sn O\n4 3 2 3 16\ndirect\n0.325406 0.332312 0.114198 Li\n0.018228 0.013260 0.006867 Li\n0.011154 0.010049 0.498572 Li\n0.661182 0.666502 0.604401 Li\n0.168401 0.169539 0.779757 Mn\n0.341942 0.830454 0.286197 Mn\n0.825117 0.340471 0.283245 Mn\n0.334181 0.326630 0.503979 Fe\n0.656400 0.662299 0.009962 Fe\n0.168651 0.658414 0.787611 Sn\n0.658815 0.168422 0.788670 Sn\n0.833041 0.828094 0.286646 Sn\n0.171479 0.674942 0.401619 O\n0.482644 0.477991 0.653508 O\n0.336936 0.340175 0.909005 O\n0.991729 0.989752 0.681445 O\n0.024784 0.987569 0.190789 O\n0.679697 0.169733 0.398584 O\n0.039096 0.470582 0.657646 O\n0.471189 0.039392 0.659861 O\n0.835736 0.837534 0.912623 O\n0.182378 0.152530 0.395399 O\n0.510080 0.957880 0.160761 O\n0.953358 0.508969 0.161453 O\n0.643416 0.680526 0.398103 O\n0.328056 0.843614 0.897143 O\n0.503247 0.535878 0.164448 O\n0.843357 0.326787 0.899670 O\n",
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"elements": [
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"Sn",
"O"
],
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"density": 4.857051949066114,
"density_atomic": 0.08937211493250131,
"volume": 313.29682665725346,
"volume_molar": 6.738277106397502,
"formula_full": "Li4 Mn3 Fe2 Sn3 O16",
"formula_reduced": "Li4Mn3Fe2Sn3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -199.60507131,
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"updated_at": "2021-11-28T01:34:25.598000Z",
"spacegroup": 1
},
{
"id": "mp-644129",
"created_at": "2022-09-04T14:39:06.953428Z",
"structure_string": "K4 Ni4 P4 H8 O20\n1.0\n5.610276 -0.000217 -0.000020\n-0.000324 8.361014 0.000434\n-0.000033 0.000523 9.541447\nK Ni P H O\n4 4 4 8 20\ndirect\n0.499981 0.457652 0.315361 K\n0.499982 0.457653 0.815387 K\n0.999981 0.542793 0.065364 K\n0.999982 0.542769 0.565369 K\n0.499657 0.017289 0.752270 Ni\n0.000039 0.982837 0.502526 Ni\n0.500049 0.017378 0.252215 Ni\n0.000293 0.982763 0.002603 Ni\n0.500031 0.791282 0.039029 P\n0.500031 0.791274 0.539008 P\n0.000033 0.208520 0.289059 P\n0.999951 0.208456 0.789129 P\n0.640338 0.191062 0.042727 H\n0.640346 0.191062 0.542769 H\n0.359669 0.191074 0.042747 H\n0.359638 0.191079 0.542765 H\n0.859610 0.809174 0.292896 H\n0.859585 0.809172 0.792908 H\n0.140376 0.809183 0.292891 H\n0.140371 0.809136 0.792888 H\n0.499985 0.821733 0.379752 O\n0.499993 0.821744 0.879743 O\n0.000020 0.178259 0.129784 O\n0.000020 0.178309 0.629810 O\n0.500010 0.611221 0.068144 O\n0.499981 0.611195 0.568129 O\n0.000012 0.388634 0.318085 O\n0.000006 0.388438 0.818460 O\n0.500009 0.207787 0.103865 O\n0.499983 0.207792 0.603876 O\n0.000002 0.792289 0.353934 O\n0.000030 0.792274 0.853935 O\n0.721391 0.875827 0.111935 O\n0.721490 0.875745 0.611858 O\n0.278501 0.875745 0.111871 O\n0.278481 0.875743 0.611860 O\n0.778421 0.123957 0.361883 O\n0.778303 0.123823 0.861830 O\n0.221663 0.123960 0.361873 O\n0.221753 0.123917 0.861856 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"K",
"Ni",
"P",
"H",
"O"
],
"chemical_system": "H-K-Ni-O-P",
"density": 3.1280785823356165,
"density_atomic": 0.08937222562304929,
"volume": 447.56634089779135,
"volume_molar": 6.73826876081161,
"formula_full": "K4 Ni4 P4 H8 O20",
"formula_reduced": "KNiPH2O5",
"formula_anonymous": "ABCD2E5",
"energy": -255.81141282,
"energy_per_atom": -6.395285320499999,
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"energy_uncorrected": -231.90741282,
"band_gap": 4.0044,
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"updated_at": "2021-11-28T01:34:27.347000Z",
"spacegroup": 31
},
{
"id": "mp-696360",
"created_at": "2022-09-04T14:43:56.872119Z",
"structure_string": "Ca4 Cu4 Si6 H8 O24\n1.0\n13.309961 0.000000 0.000000\n0.000000 5.452210 0.000000\n0.000000 0.395636 7.092605\nCa Cu Si H O\n4 4 6 8 24\ndirect\n0.605466 0.955570 0.123039 Ca\n0.105466 0.044430 0.876961 Ca\n0.394534 0.044430 0.876961 Ca\n0.894534 0.955570 0.123039 Ca\n0.750000 0.776839 0.481385 Cu\n0.250000 0.223161 0.518615 Cu\n0.750000 0.292486 0.560169 Cu\n0.250000 0.707514 0.439831 Cu\n0.577013 0.538893 0.777510 Si\n0.077013 0.461107 0.222490 Si\n0.422987 0.461107 0.222490 Si\n0.922987 0.538893 0.777510 Si\n0.750000 0.447654 0.085565 Si\n0.250000 0.552346 0.914435 Si\n0.590053 0.992568 0.640825 H\n0.090053 0.007432 0.359175 H\n0.409947 0.007432 0.359175 H\n0.909947 0.992568 0.640825 H\n0.592450 0.194273 0.458413 H\n0.092450 0.805727 0.541587 H\n0.407550 0.805727 0.541587 H\n0.907550 0.194273 0.458413 H\n0.750000 0.206477 0.227343 O\n0.250000 0.793523 0.772657 O\n0.649503 0.417516 0.951150 O\n0.149503 0.582484 0.048850 O\n0.350497 0.582484 0.048850 O\n0.850497 0.417516 0.951150 O\n0.651270 0.546448 0.584916 O\n0.151270 0.453552 0.415084 O\n0.348730 0.453552 0.415084 O\n0.848730 0.546448 0.584916 O\n0.750000 0.715842 0.175917 O\n0.250000 0.284158 0.824083 O\n0.549521 0.827898 0.813773 O\n0.049521 0.172102 0.186227 O\n0.450479 0.172102 0.186227 O\n0.950479 0.827898 0.813773 O\n0.512581 0.648301 0.251012 O\n0.012581 0.351699 0.748988 O\n0.487419 0.351699 0.748988 O\n0.987419 0.648301 0.251012 O\n0.630970 0.059369 0.522403 O\n0.130970 0.940631 0.477597 O\n0.369030 0.940631 0.477597 O\n0.869030 0.059369 0.522403 O\n",
"nsites": 46,
"nelements": 5,
"elements": [
"Ca",
"Cu",
"Si",
"H",
"O"
],
"chemical_system": "Ca-Cu-H-O-Si",
"density": 3.1457519102600817,
"density_atomic": 0.08937225168525366,
"volume": 514.7011419383311,
"volume_molar": 6.73826679583776,
"formula_full": "Ca4 Cu4 Si6 H8 O24",
"formula_reduced": "Ca2Cu2Si3(HO3)4",
"formula_anonymous": "A2B2C3D4E12",
"energy": -306.14754162,
"energy_per_atom": -6.655381339565218,
"energy_above_hull": null,
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"energy_uncorrected": -289.65954162,
"band_gap": 0.5940999999999996,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:36:21.430000Z",
"spacegroup": 11
},
{
"id": "mp-734098",
"created_at": "2022-09-04T14:40:24.685488Z",
"structure_string": "Ca4 Al4 Fe2 Si8 B2 O32\n1.0\n7.265286 0.000000 0.000000\n-1.325959 -8.920820 0.000000\n-1.978743 0.013215 -8.977120\nCa Al Fe Si B O\n4 4 2 8 2 32\ndirect\n0.245564 0.604379 0.333404 Ca\n0.754436 0.395621 0.666596 Ca\n0.821695 0.903140 0.093255 Ca\n0.178305 0.096860 0.906745 Ca\n0.949456 0.741027 0.818623 Al\n0.050544 0.258973 0.181377 Al\n0.659073 0.585491 0.942400 Al\n0.340927 0.414509 0.057600 Al\n0.232567 0.878329 0.601174 Fe\n0.767433 0.121671 0.398826 Fe\n0.789846 0.768401 0.451299 Si\n0.210154 0.231599 0.548701 Si\n0.782213 0.477370 0.271597 Si\n0.217787 0.522630 0.728403 Si\n0.300119 0.988289 0.261129 Si\n0.699881 0.011711 0.738871 Si\n0.353826 0.765525 0.018680 Si\n0.646174 0.234475 0.981320 Si\n0.536262 0.712028 0.633648 B\n0.463738 0.287972 0.366352 B\n0.958060 0.811111 0.600834 O\n0.041940 0.188889 0.399166 O\n0.767681 0.916774 0.346718 O\n0.232319 0.083226 0.653282 O\n0.579685 0.695854 0.484943 O\n0.420315 0.304146 0.515057 O\n0.858275 0.636403 0.365643 O\n0.141725 0.363597 0.634357 O\n0.980815 0.432326 0.250830 O\n0.019185 0.567674 0.749170 O\n0.678618 0.350711 0.382172 O\n0.321382 0.649289 0.617828 O\n0.618381 0.501486 0.127807 O\n0.381619 0.498514 0.872193 O\n0.473447 0.122557 0.340858 O\n0.526553 0.877443 0.659142 O\n0.120406 0.060584 0.164968 O\n0.879594 0.939416 0.835032 O\n0.236170 0.870298 0.388053 O\n0.763830 0.129702 0.611947 O\n0.386954 0.903116 0.143171 O\n0.613046 0.096884 0.856829 O\n0.557917 0.761522 0.978539 O\n0.442083 0.238478 0.021461 O\n0.288260 0.611169 0.101867 O\n0.711740 0.388831 0.898133 O\n0.208178 0.825008 0.869618 O\n0.791822 0.174992 0.130382 O\n0.669206 0.644496 0.740838 O\n0.330794 0.355504 0.259162 O\n0.896088 0.690622 0.997258 O\n0.103912 0.309378 0.002742 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
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"Al",
"Fe",
"Si",
"B",
"O"
],
"chemical_system": "Al-B-Ca-Fe-O-Si",
"density": 3.2484700167419764,
"density_atomic": 0.08937351144289715,
"volume": 581.8278722686646,
"volume_molar": 6.738171817102305,
"formula_full": "Ca4 Al4 Fe2 Si8 B2 O32",
"formula_reduced": "Ca2Al2FeSi4BO16",
"formula_anonymous": "ABC2D2E4F16",
"energy": -417.92336385,
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"energy_uncorrected": -391.42736385,
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"updated_at": "2021-11-28T01:35:06.373000Z",
"spacegroup": 2
},
{
"id": "mp-1226444",
"created_at": "2022-09-04T14:45:23.579509Z",
"structure_string": "Cr18 Co12\n1.0\n0.000000 0.000000 4.493591\n8.643062 -0.053061 0.000000\n-0.053061 8.643062 0.000000\nCr Co\n18 12\ndirect\n0.498806 0.103090 0.896910 Cr\n0.498806 0.896910 0.103090 Cr\n0.002876 0.393165 0.393165 Cr\n0.002876 0.606835 0.606835 Cr\n0.497545 0.373140 0.960325 Cr\n0.497545 0.626860 0.039675 Cr\n0.001222 0.129876 0.465961 Cr\n0.001222 0.870124 0.534039 Cr\n0.497545 0.960325 0.373140 Cr\n0.497545 0.039675 0.626860 Cr\n0.001222 0.465961 0.129876 Cr\n0.001222 0.534039 0.870124 Cr\n0.750814 0.183158 0.183158 Cr\n0.750814 0.816842 0.816842 Cr\n0.751254 0.680706 0.319294 Cr\n0.751254 0.319294 0.680706 Cr\n0.251016 0.817936 0.817936 Cr\n0.251016 0.182064 0.182064 Cr\n0.496039 0.434607 0.238918 Co\n0.496039 0.565393 0.761082 Co\n0.999783 0.065979 0.738314 Co\n0.999783 0.934021 0.261686 Co\n0.496039 0.238918 0.434607 Co\n0.496039 0.761082 0.565393 Co\n0.999783 0.738314 0.065979 Co\n0.999783 0.261686 0.934021 Co\n0.511302 0.500000 0.500000 Co\n0.001021 0.000000 0.000000 Co\n0.249895 0.315519 0.684481 Co\n0.249895 0.684481 0.315519 Co\n",
"nsites": 30,
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"elements": [
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],
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"density": 8.128456792272587,
"density_atomic": 0.08937351224760827,
"volume": 335.669923286503,
"volume_molar": 6.7381717564324095,
"formula_full": "Cr18 Co12",
"formula_reduced": "Cr3Co2",
"formula_anonymous": "A2B3",
"energy": -256.69826319,
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"updated_at": "2021-11-28T01:37:03.264000Z",
"spacegroup": 35
},
{
"id": "mp-1303800",
"created_at": "2022-09-04T14:45:40.462003Z",
"structure_string": "Li4 V6 Sn2 O16\n1.0\n-3.019495 5.230935 0.000309\n-3.121083 -1.801669 9.932336\n3.030602 5.237364 -0.056725\nLi V Sn O\n4 6 2 16\ndirect\n0.321105 0.568773 0.365759 Li\n0.812608 0.068776 0.366120 Li\n0.748528 0.745263 0.497658 Li\n0.254269 0.245323 0.497727 Li\n0.219280 0.748268 0.016829 V\n0.755562 0.744629 0.004072 V\n0.495948 0.007873 0.007642 V\n0.740272 0.244781 0.004355 V\n0.264183 0.248138 0.016351 V\n0.996253 0.507861 0.007793 V\n0.178220 0.938952 0.646212 Sn\n0.675690 0.438727 0.645863 Sn\n0.123858 0.630205 0.773996 O\n0.602317 0.130119 0.773826 O\n0.377917 0.870727 0.233471 O\n0.888676 0.370633 0.233232 O\n0.908150 0.860259 0.214491 O\n0.377467 0.360271 0.214189 O\n0.136399 0.628596 0.209744 O\n0.624414 0.127608 0.216097 O\n0.659450 0.627530 0.215861 O\n0.153833 0.128654 0.209440 O\n0.844885 0.869895 0.773714 O\n0.344328 0.368020 0.771956 O\n0.384139 0.868128 0.771428 O\n0.881881 0.369933 0.773226 O\n0.610030 0.640926 0.769307 O\n0.120344 0.141128 0.769641 O\n",
"nsites": 28,
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"elements": [
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"V",
"Sn",
"O"
],
"chemical_system": "Li-O-Sn-V",
"density": 4.382433587993074,
"density_atomic": 0.08937406639994253,
"volume": 313.2899858746721,
"volume_molar": 6.738129977270311,
"formula_full": "Li4 V6 Sn2 O16",
"formula_reduced": "Li2V3SnO8",
"formula_anonymous": "AB2C3D8",
"energy": -215.68341123,
"energy_per_atom": -7.7029789724999995,
"energy_above_hull": null,
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"total_magnetization": 1e-07,
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"updated_at": "2021-11-28T01:37:17.265000Z",
"spacegroup": 9
},
{
"id": "mp-774784",
"created_at": "2022-09-04T14:46:17.365977Z",
"structure_string": "Li4 Mn3 Co2 Sn3 O16\n1.0\n3.044522 5.269095 0.000000\n-3.044522 5.269095 0.000000\n0.000000 0.075273 9.764755\nLi Mn Co Sn O\n4 3 2 3 16\ndirect\n0.673078 0.673078 0.882639 Li\n0.986613 0.986613 0.995041 Li\n0.989496 0.989496 0.502051 Li\n0.338011 0.338011 0.391258 Li\n0.831688 0.831688 0.216297 Mn\n0.662487 0.170308 0.715240 Mn\n0.170308 0.662487 0.715240 Mn\n0.668564 0.668564 0.497451 Co\n0.336566 0.336566 0.990393 Co\n0.832199 0.339230 0.214630 Sn\n0.339230 0.832199 0.214630 Sn\n0.169877 0.169877 0.714571 Sn\n0.833236 0.314118 0.602539 O\n0.517706 0.517706 0.341000 O\n0.678798 0.678798 0.099687 O\n0.989984 0.989984 0.318051 O\n0.989656 0.989656 0.811119 O\n0.314118 0.833236 0.602539 O\n0.967302 0.529783 0.335050 O\n0.529783 0.967302 0.335050 O\n0.156507 0.156507 0.092630 O\n0.840000 0.840000 0.611931 O\n0.494916 0.038235 0.832941 O\n0.038235 0.494916 0.832941 O\n0.345620 0.345620 0.606599 O\n0.680742 0.149497 0.104521 O\n0.482562 0.482562 0.827102 O\n0.149497 0.680742 0.104521 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Co",
"Sn",
"O"
],
"chemical_system": "Co-Li-Mn-O-Sn",
"density": 4.889895119024348,
"density_atomic": 0.08937407067802686,
"volume": 313.28997087836535,
"volume_molar": 6.7381296547350615,
"formula_full": "Li4 Mn3 Co2 Sn3 O16",
"formula_reduced": "Li4Mn3Co2Sn3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -194.7984184,
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"energy_above_hull": null,
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"energy_uncorrected": -175.5264184,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:32.967000Z",
"spacegroup": 8
},
{
"id": "mp-10860",
"created_at": "2022-09-04T14:46:53.823579Z",
"structure_string": "Ce1 Ni2 B2 C1\n1.0\n-1.815308 1.815308 5.093027\n1.815308 -1.815308 5.093027\n1.815308 1.815308 -5.093027\nCe Ni B C\n1 2 2 1\ndirect\n0.000000 0.000000 0.000000 Ce\n0.750000 0.250000 0.500000 Ni\n0.250000 0.750000 0.500000 Ni\n0.353031 0.353031 0.000000 B\n0.646969 0.646969 0.000000 B\n0.500000 0.500000 0.000000 C\n",
"nsites": 6,
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"elements": [
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],
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