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{
"id": "mp-1191019",
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"structure_string": "Er2 Mn12 P7\n1.0\n4.641755 -8.039756 0.000000\n4.641755 8.039756 0.000000\n0.000000 0.000000 3.583117\nEr Mn P\n2 12 7\ndirect\n0.333333 0.666667 0.000000 Er\n0.000000 0.000000 0.500000 Er\n0.043735 0.283654 0.000000 Mn\n0.716346 0.760081 0.000000 Mn\n0.239919 0.956265 0.000000 Mn\n0.547142 0.056978 0.000000 Mn\n0.943022 0.490165 0.000000 Mn\n0.509835 0.452858 0.000000 Mn\n0.621262 0.896432 0.500000 Mn\n0.103568 0.724830 0.500000 Mn\n0.275170 0.378738 0.500000 Mn\n0.791252 0.229777 0.500000 Mn\n0.770223 0.561475 0.500000 Mn\n0.438525 0.208748 0.500000 Mn\n0.787709 0.042556 0.000000 P\n0.957444 0.745153 0.000000 P\n0.254847 0.212291 0.000000 P\n0.384522 0.924109 0.500000 P\n0.075891 0.460414 0.500000 P\n0.539586 0.615478 0.500000 P\n0.666667 0.333333 0.000000 P\n",
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{
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"created_at": "2022-09-04T14:42:01.049365Z",
"structure_string": "K4 Cr8 O26\n1.0\n7.701939 0.000000 0.000000\n0.000000 8.942502 0.000000\n0.000000 0.417537 9.544418\nK Cr O\n4 8 26\ndirect\n0.593606 0.803343 0.757470 K\n0.406394 0.803343 0.257470 K\n0.103825 0.544139 0.896119 K\n0.896175 0.544139 0.396119 K\n0.571550 0.515343 0.032258 Cr\n0.428450 0.515343 0.532258 Cr\n0.566106 0.171792 0.987100 Cr\n0.433894 0.171792 0.487100 Cr\n0.892521 0.180660 0.755909 Cr\n0.107479 0.180660 0.255909 Cr\n0.070383 0.857663 0.631798 Cr\n0.929617 0.857663 0.131798 Cr\n0.741445 0.532017 0.931687 O\n0.258555 0.532017 0.431687 O\n0.456623 0.341967 0.992371 O\n0.543377 0.341967 0.492371 O\n0.438729 0.655166 0.999784 O\n0.561271 0.655166 0.499784 O\n0.626962 0.510895 0.196228 O\n0.373038 0.510895 0.696228 O\n0.430702 0.035697 0.004106 O\n0.569298 0.035697 0.504106 O\n0.701351 0.163223 0.113586 O\n0.298649 0.163223 0.613586 O\n0.677527 0.159681 0.825495 O\n0.322473 0.159681 0.325495 O\n0.897218 0.328810 0.654835 O\n0.102782 0.328810 0.154835 O\n0.027687 0.202287 0.879904 O\n0.972313 0.202287 0.379904 O\n0.150553 0.870829 0.474296 O\n0.849447 0.870829 0.974296 O\n0.225446 0.836271 0.745984 O\n0.774554 0.836271 0.245984 O\n0.938209 0.023445 0.664555 O\n0.061791 0.023445 0.164555 O\n0.940111 0.713220 0.646855 O\n0.059889 0.713220 0.146855 O\n",
"nsites": 38,
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"elements": [
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],
"chemical_system": "Cr-K-O",
"density": 2.496604278653507,
"density_atomic": 0.05780628036324978,
"volume": 657.3680188590446,
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"formula_full": "K4 Cr8 O26",
"formula_reduced": "K2Cr4O13",
"formula_anonymous": "A2B4C13",
"energy": -277.0302333,
"energy_per_atom": -7.290269297368422,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:42.640000Z",
"spacegroup": 7
},
{
"id": "mp-556639",
"created_at": "2022-09-04T14:42:01.190581Z",
"structure_string": "Dy2 Nb2 O8\n1.0\n5.564034 3.576283 0.000000\n-5.564034 3.576283 0.000000\n0.000000 3.426919 3.839966\nDy Nb O\n2 2 8\ndirect\n0.628301 0.371699 0.750000 Dy\n0.371699 0.628301 0.250000 Dy\n0.108016 0.891984 0.750000 Nb\n0.891984 0.108016 0.250000 Nb\n0.949934 0.370117 0.341250 O\n0.629883 0.050066 0.158750 O\n0.050066 0.629883 0.658750 O\n0.370117 0.949934 0.841250 O\n0.782533 0.717014 0.203680 O\n0.282986 0.217467 0.296320 O\n0.217467 0.282986 0.796320 O\n0.717014 0.782533 0.703680 O\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Dy-Nb-O",
"density": 6.941293185337226,
"density_atomic": 0.07852396447841739,
"volume": 152.819589277083,
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"formula_full": "Dy2 Nb2 O8",
"formula_reduced": "DyNbO4",
"formula_anonymous": "ABC4",
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"total_magnetization": 6.98e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:38.787000Z",
"spacegroup": 15
},
{
"id": "mp-1189775",
"created_at": "2022-09-04T14:42:01.075077Z",
"structure_string": "Ti4 Fe2 B4 Rh10\n1.0\n9.087149 0.000000 0.000000\n0.000000 9.087149 0.000000\n0.000000 0.000000 3.110578\nTi Fe B Rh\n4 2 4 10\ndirect\n0.676007 0.176007 0.000000 Ti\n0.323993 0.823993 0.000000 Ti\n0.176007 0.323993 0.000000 Ti\n0.823993 0.676007 0.000000 Ti\n0.500000 0.500000 0.000000 Fe\n0.000000 0.000000 0.000000 Fe\n0.124973 0.624973 0.000000 B\n0.875027 0.375027 0.000000 B\n0.624973 0.875027 0.000000 B\n0.375027 0.124973 0.000000 B\n0.573187 0.713779 0.500000 Rh\n0.426813 0.286221 0.500000 Rh\n0.073187 0.786221 0.500000 Rh\n0.926813 0.213779 0.500000 Rh\n0.286221 0.573187 0.500000 Rh\n0.713779 0.426813 0.500000 Rh\n0.213779 0.073187 0.500000 Rh\n0.786221 0.926813 0.500000 Rh\n0.500000 0.000000 0.500000 Rh\n0.000000 0.500000 0.500000 Rh\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"Fe",
"B",
"Rh"
],
"chemical_system": "B-Fe-Rh-Ti",
"density": 8.89200546600775,
"density_atomic": 0.07786344258452779,
"volume": 256.85995039698116,
"volume_molar": 7.734233884486192,
"formula_full": "Ti4 Fe2 B4 Rh10",
"formula_reduced": "Ti2FeB2Rh5",
"formula_anonymous": "AB2C2D5",
"energy": -160.1822407,
"energy_per_atom": -8.009112035,
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"band_gap": 0.0,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:35:34.275000Z",
"spacegroup": 127
},
{
"id": "mp-7132",
"created_at": "2022-09-04T14:42:01.057461Z",
"structure_string": "Dy2 Se2\n1.0\n2.073058 -3.590641 0.000000\n2.073058 3.590641 0.000000\n0.000000 0.000000 8.498056\nDy Se\n2 2\ndirect\n0.666667 0.333333 0.524546 Dy\n0.333333 0.666667 0.024546 Dy\n0.666667 0.333333 0.850454 Se\n0.333333 0.666667 0.350454 Se\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Dy-Se",
"density": 6.338569645842648,
"density_atomic": 0.03161745932040017,
"volume": 126.51237910881491,
"volume_molar": 19.046883871894167,
"formula_full": "Dy2 Se2",
"formula_reduced": "DySe",
"formula_anonymous": "AB",
"energy": -22.23213933,
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"updated_at": "2021-11-28T01:35:36.021000Z",
"spacegroup": 186
},
{
"id": "mp-13467",
"created_at": "2022-09-04T14:42:01.819090Z",
"structure_string": "Ce1 Ge2 Pd2\n1.0\n-2.154379 2.154379 5.141159\n2.154379 -2.154379 5.141159\n2.154379 2.154379 -5.141159\nCe Ge Pd\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ce\n0.619810 0.619810 0.000000 Ge\n0.380190 0.380190 0.000000 Ge\n0.250000 0.750000 0.500000 Pd\n0.750000 0.250000 0.500000 Pd\n",
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"elements": [
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"Ge",
"Pd"
],
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"density": 8.668001159337495,
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"volume": 95.44765017656644,
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"formula_full": "Ce1 Ge2 Pd2",
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"formula_anonymous": "AB2C2",
"energy": -29.487747129999995,
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"updated_at": "2021-11-28T01:35:40.326000Z",
"spacegroup": 139
},
{
"id": "mp-555493",
"created_at": "2022-09-04T14:42:01.079569Z",
"structure_string": "Re4 S4 N2 Cl22\n1.0\n6.682480 6.247512 0.000000\n-6.682480 6.247512 0.000000\n0.000000 3.599148 11.396108\nRe S N Cl\n4 4 2 22\ndirect\n0.076329 0.728855 0.718573 Re\n0.271145 0.923671 0.781427 Re\n0.728855 0.076329 0.218573 Re\n0.923671 0.271145 0.281427 Re\n0.753667 0.398383 0.626084 S\n0.398383 0.753667 0.126084 S\n0.246333 0.601617 0.373916 S\n0.601617 0.246333 0.873916 S\n0.294744 0.705256 0.250000 N\n0.705256 0.294744 0.750000 N\n0.831090 0.326519 0.102065 Cl\n0.386038 0.441896 0.397111 Cl\n0.558104 0.613962 0.102889 Cl\n0.168910 0.673481 0.897935 Cl\n0.837637 0.633326 0.829316 Cl\n0.673481 0.168910 0.397935 Cl\n0.023954 0.976046 0.750000 Cl\n0.506456 0.869591 0.811453 Cl\n0.976046 0.023954 0.250000 Cl\n0.493544 0.130409 0.188547 Cl\n0.987907 0.778622 0.548223 Cl\n0.869591 0.506456 0.311453 Cl\n0.778622 0.987907 0.048223 Cl\n0.633326 0.837637 0.329316 Cl\n0.613962 0.558104 0.602889 Cl\n0.221378 0.012093 0.951777 Cl\n0.366674 0.162363 0.670684 Cl\n0.130409 0.493544 0.688547 Cl\n0.441896 0.386038 0.897111 Cl\n0.162363 0.366674 0.170684 Cl\n0.326519 0.831090 0.602065 Cl\n0.012093 0.221378 0.451777 Cl\n",
"nsites": 32,
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"elements": [
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"N",
"Cl"
],
"chemical_system": "Cl-N-Re-S",
"density": 2.9336135643844723,
"density_atomic": 0.033629364440757245,
"volume": 951.5493537313916,
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"formula_full": "Re4 S4 N2 Cl22",
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"energy": -150.67900111999998,
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"updated_at": "2021-11-28T01:35:35.562000Z",
"spacegroup": 15
},
{
"id": "mp-1198552",
"created_at": "2022-09-04T14:42:01.104083Z",
"structure_string": "Ta8 H144 C48 N24 Cl8 O4\n1.0\n11.709729 0.000000 0.000000\n0.000000 13.344710 0.000000\n-6.385871 0.000000 16.140141\nTa H C N Cl O\n8 144 48 24 8 4\ndirect\n0.081439 0.296562 0.686994 Ta\n0.081439 0.203438 0.186994 Ta\n0.918561 0.703438 0.313006 Ta\n0.918561 0.796562 0.813006 Ta\n0.365013 0.241051 0.687352 Ta\n0.365013 0.258949 0.187352 Ta\n0.634987 0.758949 0.312648 Ta\n0.634987 0.741051 0.812648 Ta\n0.256321 0.038245 0.525514 H\n0.256321 0.461755 0.025514 H\n0.743679 0.961755 0.474486 H\n0.743679 0.538245 0.974486 H\n0.235044 0.044739 0.622597 H\n0.235044 0.455261 0.122597 H\n0.764956 0.955261 0.377403 H\n0.764956 0.544739 0.877403 H\n0.359570 0.974142 0.613875 H\n0.359570 0.525858 0.113875 H\n0.640430 0.025858 0.386125 H\n0.640430 0.474142 0.886125 H\n0.539605 0.063853 0.602563 H\n0.539605 0.436147 0.102563 H\n0.460395 0.936147 0.397437 H\n0.460395 0.563853 0.897437 H\n0.519391 0.194333 0.576339 H\n0.519391 0.305667 0.076339 H\n0.480609 0.805667 0.423661 H\n0.480609 0.694333 0.923661 H\n0.423250 0.102211 0.508036 H\n0.423250 0.397789 0.008036 H\n0.576750 0.897789 0.491964 H\n0.576750 0.602211 0.991964 H\n0.701073 0.216490 0.825760 H\n0.701073 0.283510 0.325760 H\n0.298927 0.783510 0.174240 H\n0.298927 0.716490 0.674240 H\n0.616323 0.152795 0.731543 H\n0.616323 0.347205 0.231543 H\n0.383677 0.847205 0.268457 H\n0.383677 0.652795 0.768457 H\n0.635660 0.096738 0.828390 H\n0.635660 0.403262 0.328390 H\n0.364340 0.903262 0.171610 H\n0.364340 0.596738 0.671610 H\n0.522312 0.153622 0.909131 H\n0.522312 0.346378 0.409131 H\n0.477688 0.846378 0.090869 H\n0.477688 0.653622 0.590869 H\n0.442277 0.270744 0.885114 H\n0.442277 0.229256 0.385114 H\n0.557723 0.729256 0.114886 H\n0.557723 0.770744 0.614886 H\n0.606008 0.267212 0.917064 H\n0.606008 0.232788 0.417064 H\n0.393992 0.732788 0.082936 H\n0.393992 0.767212 0.582936 H\n0.366323 0.464723 0.563013 H\n0.366323 0.035277 0.063013 H\n0.633677 0.535277 0.436987 H\n0.633677 0.964723 0.936987 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