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{
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{
"id": "mp-1097273",
"created_at": "2022-09-04T14:39:27.578603Z",
"structure_string": "Mg2 Zn1 Ir1\n1.0\n-5.268767 5.592930 7.919557\n5.268767 -5.592930 7.919557\n5.268767 5.592930 -7.919557\nMg Zn Ir\n2 1 1\ndirect\n0.000000 0.261691 0.261691 Mg\n0.000000 0.738309 0.738309 Mg\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 Ir\n",
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{
"id": "mp-1223250",
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"structure_string": "La2 Mn1 Fe1 Se2 O3\n1.0\n0.000089 4.180911 0.000273\n2.058201 2.091124 9.542886\n4.116133 0.000095 0.000033\nLa Mn Fe Se O\n2 1 1 2 3\ndirect\n0.687038 0.625902 0.687042 La\n0.312963 0.374098 0.312957 La\n0.999998 0.000000 0.500002 Mn\n0.500000 0.000000 0.000000 Fe\n0.099406 0.801020 0.099337 Se\n0.900595 0.198980 0.900663 Se\n0.499999 0.000000 0.500000 O\n0.749953 0.500094 0.249952 O\n0.250048 0.499906 0.750047 O\n",
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"elements": [
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"O"
],
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"volume": 164.22266384623737,
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"formula_full": "La2 Mn1 Fe1 Se2 O3",
"formula_reduced": "La2MnFeSe2O3",
"formula_anonymous": "ABC2D2E3",
"energy": -71.73201753000001,
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"updated_at": "2021-11-28T01:34:26.473000Z",
"spacegroup": 71
},
{
"id": "mp-1209224",
"created_at": "2022-09-04T14:39:29.613630Z",
"structure_string": "Rb4 Yb4 P8 O28\n1.0\n11.255984 0.000000 0.000000\n0.000000 7.924839 0.000000\n0.000000 2.379450 8.577766\nRb Yb P O\n4 4 8 28\ndirect\n0.819558 0.818924 0.556922 Rb\n0.180442 0.181076 0.443078 Rb\n0.319558 0.181076 0.943078 Rb\n0.680442 0.818924 0.056922 Rb\n0.399914 0.762819 0.757393 Yb\n0.600086 0.237181 0.242607 Yb\n0.899914 0.237181 0.742607 Yb\n0.100086 0.762819 0.257393 Yb\n0.133311 0.566019 0.692001 P\n0.866689 0.433981 0.307999 P\n0.633311 0.433981 0.807999 P\n0.366689 0.566019 0.192001 P\n0.097997 0.866549 0.821989 P\n0.902003 0.133451 0.178011 P\n0.597997 0.133451 0.678011 P\n0.402003 0.866549 0.321989 P\n0.073594 0.387178 0.728565 O\n0.926406 0.612822 0.271435 O\n0.573594 0.612822 0.771435 O\n0.426406 0.387178 0.228565 O\n0.223756 0.918869 0.759810 O\n0.776244 0.081131 0.240190 O\n0.723756 0.081131 0.740190 O\n0.276244 0.918869 0.259810 O\n0.264504 0.551817 0.736650 O\n0.735496 0.448183 0.263350 O\n0.764504 0.448183 0.763350 O\n0.235496 0.551817 0.236650 O\n0.109050 0.669411 0.523396 O\n0.890950 0.330589 0.476604 O\n0.609050 0.330589 0.976604 O\n0.390950 0.669411 0.023396 O\n0.408386 0.851340 0.495795 O\n0.591614 0.148660 0.504205 O\n0.908386 0.148660 0.004205 O\n0.091614 0.851340 0.995795 O\n0.067634 0.671799 0.802903 O\n0.932366 0.328201 0.197097 O\n0.567634 0.328201 0.697097 O\n0.432366 0.671799 0.302903 O\n0.502993 0.012648 0.771915 O\n0.497007 0.987352 0.228085 O\n0.002993 0.987352 0.728085 O\n0.997007 0.012648 0.271915 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Rb",
"Yb",
"P",
"O"
],
"chemical_system": "O-P-Rb-Yb",
"density": 3.7540323383485914,
"density_atomic": 0.05750486217636412,
"volume": 765.1526903073782,
"volume_molar": 10.47240273619027,
"formula_full": "Rb4 Yb4 P8 O28",
"formula_reduced": "RbYbP2O7",
"formula_anonymous": "ABC2D7",
"energy": -317.45174838,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:34.534000Z",
"spacegroup": 14
},
{
"id": "mp-1096153",
"created_at": "2022-09-04T14:39:28.283012Z",
"structure_string": "Ba2 Tl1 Hg1\n1.0\n-6.487499 7.224893 10.120803\n6.487499 -7.224893 10.120803\n6.487499 7.224893 -10.120803\nBa Tl Hg\n2 1 1\ndirect\n0.000000 0.251302 0.251302 Ba\n0.000000 0.748698 0.748698 Ba\n0.000000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Hg\n",
"nsites": 4,
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"elements": [
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"Tl",
"Hg"
],
"chemical_system": "Ba-Hg-Tl",
"density": 0.5947524324369714,
"density_atomic": 0.00210802765970442,
"volume": 1897.508309051725,
"volume_molar": 285.67655325947675,
"formula_full": "Ba2 Tl1 Hg1",
"formula_reduced": "Ba2TlHg",
"formula_anonymous": "ABC2",
"energy": -2.62978741,
"energy_per_atom": -0.6574468525,
"energy_above_hull": null,
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"energy_uncorrected": -2.62978741,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.754000Z",
"spacegroup": 71
},
{
"id": "mp-1208327",
"created_at": "2022-09-04T14:39:28.287877Z",
"structure_string": "Tb3 Al9 Ni6\n1.0\n4.529699 -7.845669 0.000000\n4.529699 7.845669 0.000000\n0.000000 0.000000 4.060542\nTb Al Ni\n3 9 6\ndirect\n0.333333 0.666667 0.500000 Tb\n0.666667 0.333333 0.500000 Tb\n0.000000 0.000000 0.000000 Tb\n0.500000 0.000000 0.000000 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.500000 0.000000 Al\n0.295995 0.000000 0.500000 Al\n0.704005 0.000000 0.500000 Al\n0.000000 0.295995 0.500000 Al\n0.000000 0.704005 0.500000 Al\n0.704005 0.704005 0.500000 Al\n0.295995 0.295995 0.500000 Al\n0.181683 0.363367 0.000000 Ni\n0.818317 0.636633 0.000000 Ni\n0.636633 0.818317 0.000000 Ni\n0.363367 0.181683 0.000000 Ni\n0.181683 0.818317 0.000000 Ni\n0.818317 0.181683 0.000000 Ni\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Tb",
"Al",
"Ni"
],
"chemical_system": "Al-Ni-Tb",
"density": 6.1664822555126,
"density_atomic": 0.06236762077787198,
"volume": 288.6112982265053,
"volume_molar": 9.655877015813074,
"formula_full": "Tb3 Al9 Ni6",
"formula_reduced": "TbAl3Ni2",
"formula_anonymous": "AB2C3",
"energy": -94.09832513,
"energy_per_atom": -5.227684729444444,
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"updated_at": "2021-11-28T01:34:36.505000Z",
"spacegroup": 191
},
{
"id": "mp-1046067",
"created_at": "2022-09-04T14:39:29.737389Z",
"structure_string": "Ca2 Mn10 O14\n1.0\n3.161269 -0.000123 0.000000\n1.580432 5.202489 -0.000029\n0.000000 -0.000131 18.277800\nCa Mn O\n2 10 14\ndirect\n0.201795 0.596355 0.750014 Ca\n0.798155 0.403733 0.249982 Ca\n0.000039 0.999835 0.500059 Mn\n0.276532 0.446870 0.073865 Mn\n0.723483 0.553109 0.926114 Mn\n0.540600 0.918803 0.153339 Mn\n0.459370 0.081248 0.846696 Mn\n0.000215 0.999793 0.999978 Mn\n0.723556 0.552966 0.573900 Mn\n0.276436 0.447032 0.426094 Mn\n0.459324 0.081313 0.653340 Mn\n0.540632 0.918749 0.346651 Mn\n0.547265 0.905486 0.750009 O\n0.452659 0.094654 0.249992 O\n0.351888 0.296171 0.971188 O\n0.648125 0.703822 0.028785 O\n0.648135 0.703772 0.471269 O\n0.351833 0.296254 0.528741 O\n0.816273 0.367315 0.835552 O\n0.183709 0.632710 0.164441 O\n0.183701 0.632731 0.335555 O\n0.816265 0.367323 0.664435 O\n0.092840 0.814446 0.895208 O\n0.907172 0.185533 0.104763 O\n0.907231 0.185400 0.395222 O\n0.092770 0.814576 0.604812 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O",
"density": 4.7148210991185415,
"density_atomic": 0.08649114982219613,
"volume": 300.6087912283442,
"volume_molar": 6.9627248248867,
"formula_full": "Ca2 Mn10 O14",
"formula_reduced": "CaMn5O7",
"formula_anonymous": "AB5C7",
"energy": -221.80926435,
"energy_per_atom": -8.531125551923077,
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"energy_uncorrected": -195.51126435,
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"updated_at": "2021-11-28T01:34:31.127000Z",
"spacegroup": 63
},
{
"id": "mp-1228280",
"created_at": "2022-09-04T14:39:29.737438Z",
"structure_string": "Ca2 Al4 Si8 O33\n1.0\n7.582001 0.000000 0.000000\n2.526312 9.678842 0.000000\n2.644610 0.588347 9.736929\nCa Al Si O\n2 4 8 33\ndirect\n0.727000 0.259508 0.262331 Ca\n0.276838 0.745715 0.741058 Ca\n0.731013 0.177919 0.567375 Al\n0.734008 0.566891 0.176754 Al\n0.268382 0.821836 0.434767 Al\n0.266219 0.434472 0.823322 Al\n0.145929 0.146762 0.381067 Si\n0.147211 0.380234 0.145484 Si\n0.854672 0.852438 0.619523 Si\n0.854474 0.619825 0.854353 Si\n0.316501 0.303859 0.539179 Si\n0.318258 0.538525 0.302067 Si\n0.683412 0.696057 0.461641 Si\n0.681464 0.461849 0.698788 Si\n0.264230 0.450131 0.448909 O\n0.735835 0.549242 0.551082 O\n0.725479 0.299318 0.677403 O\n0.728809 0.674207 0.300495 O\n0.273993 0.700964 0.323913 O\n0.269875 0.327203 0.699883 O\n0.249928 0.987310 0.356559 O\n0.250633 0.354650 0.987102 O\n0.750233 0.011851 0.643499 O\n0.749058 0.646244 0.012734 O\n0.215665 0.240140 0.240136 O\n0.783025 0.759611 0.760394 O\n0.915269 0.172952 0.411914 O\n0.916693 0.410182 0.170691 O\n0.084891 0.826999 0.590214 O\n0.084038 0.591644 0.830180 O\n0.197412 0.198516 0.511197 O\n0.198945 0.511492 0.197749 O\n0.804396 0.800461 0.488889 O\n0.801581 0.488890 0.802708 O\n0.011556 0.026670 0.140322 O\n0.984028 0.972194 0.862053 O\n0.543680 0.234720 0.479972 O\n0.545167 0.478231 0.233308 O\n0.456756 0.765501 0.520946 O\n0.455152 0.523027 0.767562 O\n0.387946 0.927786 0.824816 O\n0.410700 0.868137 0.945711 O\n0.601146 0.072293 0.160880 O\n0.624929 0.161816 0.065891 O\n0.474805 0.930427 0.016369 O\n0.991440 0.094309 0.832478 O\n0.007330 0.903989 0.169335 O\n",
"nsites": 47,
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"elements": [
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"Al",
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"O"
],
"chemical_system": "Al-Ca-O-Si",
"density": 2.186212637879798,
"density_atomic": 0.06577617531442258,
"volume": 714.5444345970421,
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"formula_full": "Ca2 Al4 Si8 O33",
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"energy": -334.21785018,
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"updated_at": "2021-11-28T01:34:30.688000Z",
"spacegroup": 1
},
{
"id": "mp-780338",
"created_at": "2022-09-04T14:39:29.775511Z",
"structure_string": "Li8 Cr8 S16 O64\n1.0\n8.999921 0.000000 0.000000\n0.000000 9.159170 0.000000\n0.000000 0.078665 13.670132\nLi Cr S O\n8 8 16 64\ndirect\n0.040915 0.947689 0.377007 Li\n0.959085 0.947689 0.877007 Li\n0.534594 0.552902 0.370439 Li\n0.465406 0.552902 0.870439 Li\n0.800845 0.231824 0.127914 Li\n0.199155 0.231824 0.627914 Li\n0.477040 0.039662 0.627146 Li\n0.522960 0.039662 0.127146 Li\n0.146746 0.856908 0.123633 Cr\n0.853254 0.856908 0.623633 Cr\n0.645135 0.638482 0.124500 Cr\n0.354865 0.638482 0.624500 Cr\n0.144304 0.364705 0.374501 Cr\n0.855696 0.364705 0.874501 Cr\n0.646285 0.138697 0.375731 Cr\n0.353715 0.138697 0.875731 Cr\n0.185086 0.922680 0.725149 S\n0.814914 0.922680 0.225149 S\n0.564923 0.838448 0.488651 S\n0.435077 0.838448 0.988651 S\n0.064079 0.658838 0.490489 S\n0.935921 0.658838 0.990489 S\n0.314940 0.574721 0.221506 S\n0.685060 0.574721 0.721506 S\n0.816361 0.426364 0.277105 S\n0.183639 0.426364 0.777105 S\n0.563038 0.338939 0.011018 S\n0.436962 0.338939 0.511018 S\n0.065257 0.159663 0.009856 S\n0.934743 0.159663 0.509856 S\n0.685635 0.077678 0.776425 S\n0.314365 0.077678 0.276425 S\n0.549043 0.001546 0.474150 O\n0.450957 0.001546 0.974150 O\n0.254123 0.983565 0.351982 O\n0.745877 0.983565 0.851982 O\n0.782387 0.978003 0.326634 O\n0.217613 0.978003 0.826634 O\n0.018053 0.919402 0.722508 O\n0.981947 0.919402 0.222508 O\n0.525859 0.814136 0.080403 O\n0.474141 0.814136 0.580403 O\n0.278562 0.801158 0.012833 O\n0.721438 0.801158 0.512833 O\n0.246248 0.773443 0.718205 O\n0.753752 0.773443 0.218205 O\n0.515789 0.756935 0.405251 O\n0.484211 0.756935 0.905251 O\n0.019334 0.744320 0.406317 O\n0.980666 0.744320 0.906317 O\n0.257046 0.728301 0.218107 O\n0.742954 0.728301 0.718107 O\n0.222500 0.695173 0.515282 O\n0.777500 0.695173 0.015282 O\n0.025164 0.688354 0.080651 O\n0.974836 0.688354 0.580651 O\n0.485457 0.584569 0.224272 O\n0.514543 0.584569 0.724272 O\n0.714900 0.520906 0.825690 O\n0.285100 0.520906 0.325690 O\n0.749674 0.515126 0.351988 O\n0.250326 0.515126 0.851988 O\n0.049766 0.498705 0.472513 O\n0.950234 0.498705 0.972513 O\n0.546843 0.499796 0.025725 O\n0.453157 0.499796 0.525725 O\n0.740565 0.482066 0.646349 O\n0.259435 0.482066 0.146349 O\n0.778193 0.474897 0.173974 O\n0.221807 0.474897 0.673974 O\n0.981103 0.421167 0.279549 O\n0.018897 0.421167 0.779549 O\n0.525348 0.311563 0.420012 O\n0.474652 0.311563 0.920012 O\n0.722663 0.302077 0.988320 O\n0.277337 0.302077 0.488320 O\n0.758208 0.269694 0.278682 O\n0.241792 0.269694 0.778682 O\n0.521476 0.252939 0.095827 O\n0.478524 0.252939 0.595827 O\n0.012099 0.237583 0.094263 O\n0.987901 0.237583 0.594263 O\n0.742578 0.229532 0.781643 O\n0.257422 0.229532 0.281643 O\n0.778136 0.199508 0.486823 O\n0.221864 0.199508 0.986823 O\n0.025268 0.187060 0.418318 O\n0.974732 0.187060 0.918318 O\n0.516090 0.081697 0.777283 O\n0.483910 0.081697 0.277283 O\n0.715699 0.021597 0.674090 O\n0.284301 0.021597 0.174090 O\n0.247706 0.019968 0.649791 O\n0.752294 0.019968 0.149791 O\n0.051952 0.996118 0.022570 O\n0.948048 0.996118 0.522570 O\n",
"nsites": 96,
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"elements": [
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"S",
"O"
],
"chemical_system": "Cr-Li-O-S",
"density": 2.959736594805904,
"density_atomic": 0.08519295995904036,
"volume": 1126.8536748359902,
"volume_molar": 7.068824422693337,
"formula_full": "Li8 Cr8 S16 O64",
"formula_reduced": "LiCr(SO4)2",
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"energy": -674.89660273,
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"updated_at": "2021-11-28T01:34:27.196000Z",
"spacegroup": 7
},
{
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{
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{
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"structure_string": "Mn8 P16 O52\n1.0\n9.002303 0.000000 0.000000\n0.000000 8.384444 0.000000\n0.000000 4.111955 12.752623\nMn P O\n8 16 52\ndirect\n0.001072 0.965166 0.722097 Mn\n0.498928 0.965166 0.222097 Mn\n0.998811 0.556253 0.737974 Mn\n0.498811 0.443747 0.762026 Mn\n0.501189 0.556253 0.237974 Mn\n0.001189 0.443747 0.262026 Mn\n0.501072 0.034834 0.777903 Mn\n0.998928 0.034834 0.277903 Mn\n0.758931 0.859624 0.929000 P\n0.275819 0.725252 0.841777 P\n0.702217 0.773221 0.659919 P\n0.741069 0.859624 0.429000 P\n0.748568 0.497257 0.931920 P\n0.224181 0.725252 0.341777 P\n0.797783 0.773221 0.159919 P\n0.248568 0.502743 0.568080 P\n0.751432 0.497257 0.431920 P\n0.202217 0.226779 0.840081 P\n0.775819 0.274748 0.658223 P\n0.251432 0.502743 0.068080 P\n0.258931 0.140376 0.571000 P\n0.297783 0.226779 0.340081 P\n0.724181 0.274748 0.158223 P\n0.241069 0.140376 0.071000 P\n0.623983 0.972596 0.904811 O\n0.887370 0.897354 0.854384 O\n0.351742 0.880082 0.855010 O\n0.630045 0.873758 0.720886 O\n0.876017 0.972596 0.404811 O\n0.675594 0.871964 0.536761 O\n0.699558 0.669053 0.954741 O\n0.131617 0.767338 0.775049 O\n0.874843 0.758680 0.672507 O\n0.612630 0.897354 0.354384 O\n0.208163 0.624866 0.956367 O\n0.148258 0.880082 0.355010 O\n0.869955 0.873758 0.220886 O\n0.375182 0.614178 0.803967 O\n0.889305 0.532448 0.869349 O\n0.636689 0.599297 0.677437 O\n0.824406 0.871964 0.036761 O\n0.800442 0.669053 0.454741 O\n0.368383 0.767338 0.275049 O\n0.625157 0.758680 0.172507 O\n0.117326 0.576988 0.607929 O\n0.291837 0.624866 0.456367 O\n0.617326 0.423012 0.892071 O\n0.136689 0.400703 0.822563 O\n0.389305 0.467552 0.630651 O\n0.124818 0.614178 0.303967 O\n0.875182 0.385822 0.696033 O\n0.610695 0.532448 0.369349 O\n0.863311 0.599297 0.177437 O\n0.382674 0.576988 0.107929 O\n0.708163 0.375134 0.543633 O\n0.882674 0.423012 0.392071 O\n0.374843 0.241320 0.827493 O\n0.631617 0.232662 0.724951 O\n0.199558 0.330947 0.545259 O\n0.175594 0.128036 0.963239 O\n0.363311 0.400703 0.322563 O\n0.110695 0.467552 0.130651 O\n0.624818 0.385822 0.196033 O\n0.130045 0.126242 0.779114 O\n0.851742 0.119918 0.644990 O\n0.791837 0.375134 0.043633 O\n0.387370 0.102646 0.645616 O\n0.125157 0.241320 0.327493 O\n0.868383 0.232662 0.224951 O\n0.300442 0.330947 0.045259 O\n0.324406 0.128036 0.463239 O\n0.123983 0.027404 0.595189 O\n0.369955 0.126242 0.279114 O\n0.648258 0.119918 0.144990 O\n0.112630 0.102646 0.145616 O\n0.376017 0.027404 0.095189 O\n",
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}