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{
"id": "mp-1203917",
"created_at": "2022-09-04T14:45:38.496724Z",
"structure_string": "Cs12 Sc4 Cl24\n1.0\n4.170758 13.337053 0.000000\n-4.170758 13.337053 0.000000\n0.000000 2.284166 12.933653\nCs Sc Cl\n12 4 24\ndirect\n0.027283 0.646108 0.801442 Cs\n0.353892 0.972717 0.698558 Cs\n0.972717 0.353892 0.198558 Cs\n0.646108 0.027283 0.301442 Cs\n0.838873 0.467355 0.855603 Cs\n0.532645 0.161127 0.644397 Cs\n0.161127 0.532645 0.144397 Cs\n0.467355 0.838873 0.355603 Cs\n0.804068 0.297176 0.565285 Cs\n0.702824 0.195932 0.934715 Cs\n0.195932 0.702824 0.434715 Cs\n0.297176 0.804068 0.065285 Cs\n0.221832 0.778168 0.750000 Sc\n0.778168 0.221832 0.250000 Sc\n0.000000 0.500000 0.500000 Sc\n0.500000 0.000000 0.000000 Sc\n0.946682 0.945802 0.191787 Cl\n0.054198 0.053318 0.308213 Cl\n0.053318 0.054198 0.808213 Cl\n0.945802 0.946682 0.691787 Cl\n0.381999 0.509883 0.687081 Cl\n0.490117 0.618001 0.812919 Cl\n0.618001 0.490117 0.312919 Cl\n0.509883 0.381999 0.187081 Cl\n0.167178 0.722056 0.923696 Cl\n0.277944 0.832822 0.576304 Cl\n0.832822 0.277944 0.076304 Cl\n0.722056 0.167178 0.423696 Cl\n0.863381 0.766588 0.536190 Cl\n0.233412 0.136619 0.963810 Cl\n0.136619 0.233412 0.463810 Cl\n0.766588 0.863381 0.036190 Cl\n0.128355 0.371239 0.673898 Cl\n0.628761 0.871645 0.826102 Cl\n0.871645 0.628761 0.326102 Cl\n0.371239 0.128355 0.173898 Cl\n0.745186 0.609414 0.576860 Cl\n0.390586 0.254814 0.923140 Cl\n0.254814 0.390586 0.423140 Cl\n0.609414 0.745186 0.076860 Cl\n",
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"formula_full": "Cs12 Sc4 Cl24",
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"updated_at": "2021-11-28T01:37:15.187000Z",
"spacegroup": 15
},
{
"id": "mp-756184",
"created_at": "2022-09-04T14:45:38.496990Z",
"structure_string": "Mn2 Co2 O8\n1.0\n9.914702 0.000000 0.000000\n0.000000 2.898595 0.000000\n0.000000 0.004004 4.977951\nMn Co O\n2 2 8\ndirect\n0.999961 0.624986 0.125021 Mn\n0.499961 0.375014 0.874979 Mn\n0.500028 0.875020 0.375072 Co\n0.000028 0.124980 0.624928 Co\n0.095100 0.625145 0.464446 O\n0.903797 0.124869 0.296884 O\n0.404816 0.375187 0.214530 O\n0.595100 0.374855 0.535554 O\n0.403797 0.875131 0.703116 O\n0.096298 0.125116 0.953240 O\n0.904816 0.624813 0.785470 O\n0.596298 0.874884 0.046760 O\n",
"nsites": 12,
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"volume": 143.05986849771227,
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"formula_full": "Mn2 Co2 O8",
"formula_reduced": "MnCoO4",
"formula_anonymous": "ABC4",
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{
"id": "mp-975821",
"created_at": "2022-09-04T14:45:38.500922Z",
"structure_string": "K6 Ir2\n1.0\n3.801233 -6.583929 0.000000\n3.801233 6.583929 0.000000\n0.000000 0.000000 5.541538\nK Ir\n6 2\ndirect\n0.186917 0.373835 0.250000 K\n0.626165 0.813083 0.250000 K\n0.186917 0.813083 0.250000 K\n0.813083 0.626165 0.750000 K\n0.373835 0.186917 0.750000 K\n0.813083 0.186917 0.750000 K\n0.333333 0.666667 0.750000 Ir\n0.666667 0.333333 0.250000 Ir\n",
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"formula_full": "K6 Ir2",
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{
"id": "mp-551702",
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"structure_string": "Ba2 Cd1 Re1 O6\n1.0\n0.000000 4.228561 4.228561\n4.228561 0.000000 4.228561\n4.228561 4.228561 0.000000\nBa Cd Re O\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.500000 Re\n0.270492 0.270492 0.729508 O\n0.270492 0.729508 0.729508 O\n0.729508 0.270492 0.270492 O\n0.729508 0.729508 0.270492 O\n0.729508 0.270492 0.729508 O\n0.270492 0.729508 0.270492 O\n",
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"density": 7.349226321673464,
"density_atomic": 0.0661290379188817,
"volume": 151.21949925033945,
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"formula_full": "Ba2 Cd1 Re1 O6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "mp-1185263",
"created_at": "2022-09-04T14:45:38.504715Z",
"structure_string": "Li1 Pa1 O3\n1.0\n4.339448 0.000000 0.000000\n0.000000 4.339448 0.000000\n0.000000 0.000000 4.339448\nLi Pa O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Pa\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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"density_atomic": 0.06118803954619361,
"volume": 81.71531621347788,
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"formula_full": "Li1 Pa1 O3",
"formula_reduced": "LiPaO3",
"formula_anonymous": "ABC3",
"energy": -42.99455529,
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"updated_at": "2021-11-28T01:37:07.597000Z",
"spacegroup": 221
},
{
"id": "mp-1403003",
"created_at": "2022-09-04T14:45:38.507275Z",
"structure_string": "Tl1 Ni1 O3\n1.0\n2.682260 2.671696 0.000000\n-2.682260 2.671696 0.000000\n0.000000 0.017891 3.797989\nTl Ni O\n1 1 3\ndirect\n0.990666 0.990666 0.999720 Tl\n0.506887 0.506887 0.509464 Ni\n0.503761 0.503761 0.010712 O\n0.009112 0.532700 0.510870 O\n0.532700 0.009112 0.510870 O\n",
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"density_atomic": 0.0918540675371322,
"volume": 54.434170789211265,
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"formula_full": "Tl1 Ni1 O3",
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{
"id": "mp-1216476",
"created_at": "2022-09-04T14:45:38.602476Z",
"structure_string": "V8 Cd3 Cu1 O24\n1.0\n3.610318 0.000000 0.000000\n0.000000 6.925736 0.000000\n0.000000 0.101541 17.656927\nV Cd Cu O\n8 3 1 24\ndirect\n0.000000 0.553719 0.907637 V\n0.500000 0.295551 0.657090 V\n0.000000 0.044185 0.406825 V\n0.500000 0.797247 0.152288 V\n0.500000 0.202753 0.847712 V\n0.000000 0.955815 0.593175 V\n0.500000 0.704449 0.342910 V\n0.000000 0.446281 0.092363 V\n0.500000 0.751640 0.748800 Cd\n0.000000 0.500000 0.500000 Cd\n0.500000 0.248360 0.251200 Cd\n0.000000 0.000000 0.000000 Cu\n0.000000 0.285067 0.850175 O\n0.500000 0.032857 0.598138 O\n0.000000 0.783369 0.347661 O\n0.500000 0.528685 0.095085 O\n0.500000 0.471315 0.904915 O\n0.000000 0.216631 0.652339 O\n0.500000 0.967143 0.401862 O\n0.000000 0.714933 0.149825 O\n0.000000 0.709268 0.984174 O\n0.500000 0.435124 0.736043 O\n0.000000 0.182994 0.486523 O\n0.500000 0.934089 0.233104 O\n0.500000 0.065911 0.766896 O\n0.000000 0.817006 0.513477 O\n0.500000 0.564876 0.263957 O\n0.000000 0.290732 0.015826 O\n0.000000 0.706799 0.832652 O\n0.500000 0.455992 0.583213 O\n0.000000 0.206157 0.333453 O\n0.500000 0.956051 0.078110 O\n0.500000 0.043949 0.921890 O\n0.000000 0.793843 0.666547 O\n0.500000 0.544008 0.416787 O\n0.000000 0.293201 0.167348 O\n",
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],
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"formula_full": "V8 Cd3 Cu1 O24",
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"formula_anonymous": "AB3C8D24",
"energy": -274.11549059000004,
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{
"id": "mp-1275606",
"created_at": "2022-09-04T14:45:38.356210Z",
"structure_string": "Li6 Mn4 Co2 O12\n1.0\n-1.490798 4.346703 2.651738\n-3.854561 -4.076222 3.415112\n5.099757 -0.095026 4.126683\nLi Mn Co O\n6 4 2 12\ndirect\n0.248363 0.748951 0.250725 Li\n0.751609 0.251075 0.749293 Li\n0.777747 0.924297 0.407672 Li\n0.221941 0.407354 0.924253 Li\n0.222218 0.075726 0.592370 Li\n0.778038 0.592663 0.075761 Li\n0.999830 0.667778 0.668146 Mn\n0.500061 0.165719 0.165491 Mn\n0.000208 0.332218 0.331845 Mn\n0.499923 0.834259 0.834514 Mn\n0.500020 0.499994 0.500004 Co\n0.999981 0.999987 0.999999 Co\n0.608368 0.882639 0.117438 O\n0.108916 0.385857 0.614170 O\n0.391605 0.117352 0.882576 O\n0.891120 0.614133 0.385805 O\n0.116796 0.060144 0.295738 O\n0.659629 0.567854 0.777853 O\n0.659618 0.222370 0.432254 O\n0.116935 0.703938 0.940195 O\n0.340408 0.777636 0.567721 O\n0.883066 0.296056 0.059781 O\n0.883206 0.939842 0.704259 O\n0.340393 0.432156 0.222135 O\n",
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"formula_full": "Li6 Mn4 Co2 O12",
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{
"id": "mp-974467",
"created_at": "2022-09-04T14:45:38.402338Z",
"structure_string": "Ru3 Cl1\n1.0\n-2.096710 2.096710 3.329990\n2.096710 -2.096710 3.329990\n2.096710 2.096710 -3.329990\nRu Cl\n3 1\ndirect\n0.750000 0.250000 0.500000 Ru\n0.250000 0.750000 0.500000 Ru\n0.500000 0.500000 0.000000 Ru\n0.000000 0.000000 0.000000 Cl\n",
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{
"id": "mp-1181350",
"created_at": "2022-09-04T14:45:38.405097Z",
"structure_string": "K4 Co2 C8 S8 N8 O6\n1.0\n12.526129 0.000037 -0.009038\n0.000084 6.657531 0.000522\n-0.015626 0.001276 11.617926\nK Co C S N O\n4 2 8 8 8 6\ndirect\n0.202044 0.338282 0.644452 K\n0.797931 0.338274 0.355582 K\n0.701301 0.662369 0.855247 K\n0.298694 0.662294 0.144695 K\n0.500002 0.035344 0.499987 Co\n0.000001 0.964519 0.000017 Co\n0.370869 0.950629 0.676698 C\n0.629127 0.950612 0.323278 C\n0.870823 0.048950 0.823021 C\n0.129167 0.048966 0.177005 C\n0.192489 0.527065 0.900899 C\n0.807521 0.527042 0.099109 C\n0.692474 0.473140 0.599233 C\n0.307518 0.473184 0.400759 C\n0.378362 0.803931 0.784586 S\n0.621612 0.803949 0.215412 S\n0.878592 0.195495 0.715126 S\n0.121385 0.195501 0.284873 S\n0.282893 0.353404 0.914608 S\n0.717095 0.353431 0.085404 S\n0.782833 0.646837 0.585559 S\n0.217129 0.646837 0.414430 S\n0.364644 0.058139 0.593016 N\n0.635363 0.058101 0.406949 N\n0.864434 0.941616 0.906715 N\n0.135568 0.941633 0.093339 N\n0.133932 0.664496 0.887172 N\n0.866088 0.664434 0.112851 N\n0.634092 0.335674 0.613053 N\n0.365899 0.335744 0.386924 N\n0.056661 0.786391 0.873855 O\n0.943385 0.786278 0.126150 O\n0.556824 0.213715 0.626211 O\n0.443216 0.213860 0.373806 O\n0.500011 0.788899 0.500031 O\n0.000021 0.210966 0.999948 O\n",
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{
"id": "mp-1211009",
"created_at": "2022-09-04T14:45:38.406698Z",
"structure_string": "Mg5 As4 H22 O26\n1.0\n6.702052 0.000000 0.000000\n0.804376 7.823954 0.000000\n1.665613 1.426595 10.340790\nMg As H O\n5 4 22 26\ndirect\n0.000000 0.000000 0.500000 Mg\n0.602356 0.081646 0.093117 Mg\n0.397644 0.918354 0.906883 Mg\n0.107815 0.637422 0.064908 Mg\n0.892185 0.362578 0.935092 Mg\n0.080790 0.039678 0.165003 As\n0.919210 0.960322 0.834997 As\n0.595090 0.630281 0.133643 As\n0.404910 0.369719 0.866357 As\n0.370206 0.133618 0.308452 H\n0.629794 0.866382 0.691548 H\n0.345183 0.451994 0.604839 H\n0.654817 0.548006 0.395161 H\n0.253895 0.482843 0.270670 H\n0.746105 0.517157 0.729330 H\n0.353869 0.001845 0.601567 H\n0.646131 0.998155 0.398433 H\n0.123729 0.766477 0.352673 H\n0.876271 0.233523 0.647327 H\n0.270606 0.197114 0.553495 H\n0.729394 0.802886 0.446505 H\n0.202583 0.183839 0.798029 H\n0.797417 0.816161 0.201971 H\n0.110403 0.443084 0.623081 H\n0.889597 0.556916 0.376919 H\n0.092718 0.350699 0.264416 H\n0.907282 0.649301 0.735584 H\n0.526318 0.279981 0.277834 H\n0.473682 0.720019 0.722166 H\n0.184510 0.653664 0.481273 H\n0.815490 0.346336 0.518727 H\n0.892533 0.154022 0.086357 O\n0.107467 0.845978 0.913643 O\n0.824289 0.561564 0.053700 O\n0.175711 0.438436 0.946300 O\n0.154333 0.773414 0.440470 O\n0.845667 0.226586 0.559530 O\n0.413310 0.684908 0.034668 O\n0.586690 0.315092 0.965332 O\n0.312601 0.047063 0.069633 O\n0.687399 0.952937 0.930367 O\n0.233304 0.433788 0.558119 O\n0.766696 0.566212 0.441881 O\n0.515756 0.153068 0.277684 O\n0.484244 0.846932 0.722316 O\n0.022835 0.825463 0.199736 O\n0.977165 0.174537 0.800264 O\n0.509745 0.495213 0.268719 O\n0.490255 0.504787 0.731281 O\n0.356974 0.179022 0.806056 O\n0.643026 0.820978 0.193944 O\n0.093669 0.122564 0.304690 O\n0.906331 0.877436 0.695310 O\n0.266622 0.074232 0.543955 O\n0.733378 0.925768 0.456045 O\n0.113994 0.476831 0.249258 O\n0.886006 0.523169 0.750742 O\n",
"nsites": 57,
"nelements": 4,
"elements": [
"Mg",
"As",
"H",
"O"
],
"chemical_system": "As-H-Mg-O",
"density": 2.6317324084097167,
"density_atomic": 0.1051204122882744,
"volume": 542.235316236084,
"volume_molar": 5.728802455117213,
"formula_full": "Mg5 As4 H22 O26",
"formula_reduced": "Mg5As4(H11O13)2",
"formula_anonymous": "A4B5C22D26",
"energy": -329.35871697000005,
"energy_per_atom": -5.778223104736843,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -311.49671697,
"band_gap": 3.8533,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000309,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:17.450000Z",
"spacegroup": 2
},
{
"id": "mp-1175029",
"created_at": "2022-09-04T14:45:38.091879Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n2.979025 0.000000 0.000000\n-1.309901 7.510957 0.000000\n-1.252239 -0.494851 9.664903\nLi Mn Co O\n7 2 3 12\ndirect\n0.742282 0.743100 0.755515 Li\n0.909495 0.588562 0.238970 Li\n0.085114 0.415592 0.752780 Li\n0.262244 0.252175 0.252710 Li\n0.427432 0.087741 0.750378 Li\n0.564403 0.906850 0.243074 Li\n0.349568 0.670743 0.009867 Li\n0.992770 0.993669 0.000330 Mn\n0.166360 0.833150 0.500425 Mn\n0.494796 0.497784 0.500410 Co\n0.669703 0.346552 0.995271 Co\n0.838665 0.168320 0.499389 Co\n0.397246 0.892285 0.890264 O\n0.498538 0.698861 0.383212 O\n0.699421 0.520905 0.883952 O\n0.882480 0.369212 0.383909 O\n0.013775 0.209612 0.888897 O\n0.231391 0.040427 0.386076 O\n0.107711 0.628958 0.617611 O\n0.312897 0.439473 0.113225 O\n0.451400 0.297785 0.615490 O\n0.601547 0.121687 0.101512 O\n0.835707 0.966908 0.618403 O\n0.965055 0.809651 0.118331 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.0485850998612944,
"density_atomic": 0.11097989728927812,
"volume": 216.25538125559848,
"volume_molar": 5.426334775119498,
"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy": -157.0005136,
"energy_per_atom": -6.541688066666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.5065136,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9999469,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:16.360000Z",
"spacegroup": 1
}
]
}