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{
"id": "mp-11524",
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{
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{
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{
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"structure_string": "Gd2 Si4\n1.0\n-2.020721 2.020721 7.172642\n2.020721 -2.020721 7.172642\n2.020721 2.020721 -7.172642\nGd Si\n2 4\ndirect\n0.500000 0.500000 0.000000 Gd\n0.250000 0.750000 0.500000 Gd\n0.832870 0.332870 0.500000 Si\n0.082870 0.082870 0.000000 Si\n0.667130 0.167130 0.500000 Si\n0.917130 0.917130 0.000000 Si\n",
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},
{
"id": "mp-555561",
"created_at": "2022-09-04T14:44:59.394221Z",
"structure_string": "Ba2 U2 Si4 O16\n1.0\n2.867497 -8.395098 0.000000\n2.867497 8.395098 0.000000\n0.000000 0.000000 7.705894\nBa U Si O\n2 2 4 16\ndirect\n0.211001 0.788999 0.750000 Ba\n0.788999 0.211001 0.250000 Ba\n0.877989 0.122011 0.750000 U\n0.122011 0.877989 0.250000 U\n0.405491 0.594509 0.040375 Si\n0.594509 0.405491 0.959625 Si\n0.405491 0.594509 0.459625 Si\n0.594509 0.405491 0.540375 Si\n0.591847 0.870008 0.537519 O\n0.012883 0.987117 0.250000 O\n0.408153 0.129992 0.037519 O\n0.987117 0.012883 0.750000 O\n0.129992 0.408153 0.962481 O\n0.591847 0.870008 0.962481 O\n0.870008 0.591847 0.037519 O\n0.129992 0.408153 0.537519 O\n0.870008 0.591847 0.462481 O\n0.767016 0.232984 0.750000 O\n0.606175 0.393825 0.750000 O\n0.500000 0.500000 0.500000 O\n0.408153 0.129992 0.462481 O\n0.232984 0.767016 0.250000 O\n0.500000 0.500000 0.000000 O\n0.393825 0.606175 0.250000 O\n",
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"spacegroup": 63
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{
"id": "mp-1194831",
"created_at": "2022-09-04T14:44:59.441489Z",
"structure_string": "Mn2 B24 H20 O48\n1.0\n11.852707 0.000000 0.000000\n0.000000 8.731878 0.000000\n-1.890440 0.000000 8.658637\nMn B H O\n2 24 20 48\ndirect\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.216349 0.451362 0.858612 B\n0.783651 0.951362 0.641388 B\n0.783651 0.548638 0.141388 B\n0.216349 0.048638 0.358612 B\n0.152872 0.592001 0.609762 B\n0.847128 0.092001 0.890238 B\n0.847128 0.407999 0.390238 B\n0.152872 0.907999 0.109762 B\n0.029792 0.586604 0.792905 B\n0.970208 0.086604 0.707095 B\n0.970208 0.413396 0.207095 B\n0.029792 0.913396 0.292905 B\n0.350844 0.201278 0.935272 B\n0.649156 0.701278 0.564728 B\n0.649156 0.798722 0.064728 B\n0.350844 0.298722 0.435272 B\n0.472880 0.251722 0.741923 B\n0.527120 0.751722 0.758077 B\n0.527120 0.748278 0.258077 B\n0.472880 0.248278 0.241923 B\n0.581985 0.486190 0.703301 B\n0.418015 0.986190 0.796699 B\n0.418015 0.513810 0.296699 B\n0.581985 0.013810 0.203301 B\n0.238183 0.591982 0.441204 H\n0.761817 0.091982 0.058796 H\n0.761817 0.408018 0.558796 H\n0.238183 0.908018 0.941204 H\n0.913401 0.588954 0.925681 H\n0.086599 0.088954 0.574319 H\n0.086599 0.411046 0.074319 H\n0.913401 0.911046 0.425681 H\n0.174797 0.217257 0.800527 H\n0.825203 0.717257 0.699473 H\n0.825203 0.782743 0.199473 H\n0.174797 0.282743 0.300527 H\n0.720318 0.372232 0.001984 H\n0.279682 0.872232 0.498016 H\n0.279682 0.627768 0.998016 H\n0.720318 0.127768 0.501984 H\n0.313545 0.122875 0.141898 H\n0.686455 0.622875 0.358102 H\n0.686455 0.877125 0.858102 H\n0.313545 0.377125 0.641898 H\n0.223911 0.484557 0.697000 O\n0.776089 0.984557 0.803000 O\n0.776089 0.515443 0.303000 O\n0.223911 0.015443 0.197000 O\n0.056104 0.643959 0.658606 O\n0.943896 0.143959 0.841394 O\n0.943896 0.356041 0.341394 O\n0.056104 0.856041 0.158606 O\n0.103485 0.489555 0.889076 O\n0.896515 0.989555 0.610924 O\n0.896515 0.510445 0.110924 O\n0.103485 0.010445 0.389076 O\n0.233309 0.278312 0.878188 O\n0.766691 0.778312 0.621812 O\n0.766691 0.721688 0.121812 O\n0.233309 0.221688 0.378188 O\n0.175801 0.648800 0.475299 O\n0.824199 0.148800 0.024701 O\n0.824199 0.351200 0.524701 O\n0.175801 0.851200 0.975299 O\n0.924892 0.627377 0.824339 O\n0.075108 0.127377 0.675661 O\n0.075108 0.372623 0.175661 O\n0.924892 0.872623 0.324339 O\n0.368004 0.200546 0.108683 O\n0.631996 0.700546 0.391317 O\n0.631996 0.799454 0.891317 O\n0.368004 0.299454 0.608683 O\n0.341816 0.044162 0.879987 O\n0.658184 0.544162 0.620013 O\n0.658184 0.955838 0.120013 O\n0.341816 0.455838 0.379987 O\n0.440424 0.288458 0.887650 O\n0.559576 0.788458 0.612350 O\n0.559576 0.711542 0.112350 O\n0.440424 0.211542 0.387650 O\n0.486106 0.415014 0.229464 O\n0.513894 0.915014 0.270536 O\n0.513894 0.584986 0.770536 O\n0.486106 0.084986 0.729464 O\n0.691793 0.471257 0.030790 O\n0.308207 0.971257 0.469210 O\n0.308207 0.528743 0.969210 O\n0.691793 0.028743 0.530790 O\n0.573785 0.331264 0.718840 O\n0.426215 0.831264 0.781160 O\n0.426215 0.668736 0.281160 O\n0.573785 0.168736 0.218840 O\n",
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"formula_full": "Mn2 B24 H20 O48",
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{
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"structure_string": "Tm3 Mg3 Ga3\n1.0\n3.602894 -6.240395 0.000000\n3.602894 6.240395 0.000000\n0.000000 0.000000 4.405519\nTm Mg Ga\n3 3 3\ndirect\n0.000000 0.572313 0.000000 Tm\n0.427687 0.427687 0.000000 Tm\n0.572313 0.000000 0.000000 Tm\n0.000000 0.243750 0.500000 Mg\n0.756250 0.756250 0.500000 Mg\n0.243750 0.000000 0.500000 Mg\n0.666667 0.333333 0.500000 Ga\n0.333333 0.666667 0.500000 Ga\n0.000000 0.000000 0.000000 Ga\n",
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{
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"structure_string": "Li8 H2 N2\n1.0\n-2.427820 2.427820 4.969362\n2.427820 -2.427820 4.969362\n2.427820 2.427820 -4.969362\nLi H N\n8 2 2\ndirect\n0.901331 0.800105 0.517593 Li\n0.133738 0.151331 0.601226 Li\n0.550105 0.532512 0.398774 Li\n0.282512 0.383738 0.482407 Li\n0.848669 0.449895 0.982407 Li\n0.616262 0.098669 0.898774 Li\n0.199895 0.717488 0.101226 Li\n0.467488 0.866262 0.017593 Li\n0.000000 0.000000 0.000000 H\n0.750000 0.250000 0.500000 H\n0.500000 0.500000 0.000000 N\n0.250000 0.750000 0.500000 N\n",
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{
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{
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"structure_string": "Rb2 Sc2 O4\n1.0\n1.642496 -2.844886 0.000000\n1.642496 2.844886 0.000000\n0.000000 0.000000 12.880914\nRb Sc O\n2 2 4\ndirect\n0.333333 0.666667 0.750000 Rb\n0.666667 0.333333 0.250000 Rb\n0.000000 0.000000 0.000000 Sc\n0.000000 0.000000 0.500000 Sc\n0.333333 0.666667 0.416042 O\n0.666667 0.333333 0.916042 O\n0.333333 0.666667 0.083958 O\n0.666667 0.333333 0.583958 O\n",
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"structure_string": "Na12 Fe8 Se16\n1.0\n6.975821 0.000000 0.000000\n0.000000 10.835175 0.000000\n0.000000 0.000000 11.261086\nNa Fe Se\n12 8 16\ndirect\n0.074572 0.250000 0.756401 Na\n0.574572 0.250000 0.743599 Na\n0.925428 0.750000 0.243599 Na\n0.425428 0.750000 0.256401 Na\n0.051081 0.418685 0.141018 Na\n0.551081 0.081315 0.358982 Na\n0.948919 0.918685 0.858982 Na\n0.448919 0.581315 0.641018 Na\n0.948919 0.581315 0.858982 Na\n0.448919 0.918685 0.641018 Na\n0.051081 0.081315 0.141018 Na\n0.551081 0.418685 0.358982 Na\n0.046321 0.372556 0.471195 Fe\n0.546321 0.127444 0.028805 Fe\n0.953679 0.872556 0.528805 Fe\n0.453679 0.627444 0.971195 Fe\n0.953679 0.627444 0.528805 Fe\n0.453679 0.872556 0.971195 Fe\n0.046321 0.127444 0.471195 Fe\n0.546321 0.372556 0.028805 Fe\n0.313218 0.250000 0.539106 Se\n0.813218 0.250000 0.960894 Se\n0.686782 0.750000 0.460894 Se\n0.186782 0.750000 0.039106 Se\n0.378917 0.250000 0.171132 Se\n0.878917 0.250000 0.328868 Se\n0.621083 0.750000 0.828868 Se\n0.121083 0.750000 0.671132 Se\n0.171950 0.554817 0.376938 Se\n0.671950 0.945183 0.123062 Se\n0.828050 0.054817 0.623062 Se\n0.328050 0.445183 0.876938 Se\n0.828050 0.445183 0.623062 Se\n0.328050 0.054817 0.876938 Se\n0.171950 0.945183 0.376938 Se\n0.671950 0.554817 0.123062 Se\n",
"nsites": 36,
"nelements": 3,
"elements": [
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"Fe",
"Se"
],
"chemical_system": "Fe-Na-Se",
"density": 3.874504797082049,
"density_atomic": 0.04229518875989094,
"volume": 851.1606415654363,
"volume_molar": 14.238358869108234,
"formula_full": "Na12 Fe8 Se16",
"formula_reduced": "Na3(FeSe2)2",
"formula_anonymous": "A2B3C4",
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"energy_per_atom": -4.6466346099999996,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -159.72684596,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.2489255,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:51.500000Z",
"spacegroup": 62
},
{
"id": "mp-1056920",
"created_at": "2022-09-04T14:45:05.358259Z",
"structure_string": "Cs1 I1\n1.0\n4.665212 0.000000 0.000000\n0.000000 4.665212 0.000000\n0.000000 0.000000 4.665212\nCs I\n1 1\ndirect\n0.000000 0.000000 0.000000 Cs\n0.500000 0.500000 0.500000 I\n",
"nsites": 2,
"nelements": 2,
"elements": [
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],
"chemical_system": "Cs-I",
"density": 4.249038611978414,
"density_atomic": 0.019697714727538895,
"volume": 101.53462102910083,
"volume_molar": 30.572788992525066,
"formula_full": "Cs1 I1",
"formula_reduced": "CsI",
"formula_anonymous": "AB",
"energy": -5.8253591,
"energy_per_atom": -2.91267955,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -5.4463591,
"band_gap": 3.6776,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001373,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:47.255000Z",
"spacegroup": 221
}
]
}