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{
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"results": [
{
"id": "mp-1222107",
"created_at": "2022-09-04T14:48:23.379187Z",
"structure_string": "Mg2 V6 O16\n1.0\n4.398155 5.291950 0.000000\n-4.398155 5.291950 0.000000\n0.000000 3.902272 6.738926\nMg V O\n2 6 16\ndirect\n0.932556 0.299539 0.703286 Mg\n0.700461 0.067444 0.296714 Mg\n0.377367 0.376294 0.777458 V\n0.623706 0.622633 0.222542 V\n0.821297 0.818987 0.700094 V\n0.181013 0.178703 0.299906 V\n0.284573 0.923548 0.725627 V\n0.076452 0.715427 0.274373 V\n0.807555 0.192445 0.000000 O\n0.191013 0.808987 0.000000 O\n0.997196 0.990817 0.684946 O\n0.009183 0.002804 0.315054 O\n0.240955 0.226788 0.719683 O\n0.773212 0.759045 0.280317 O\n0.945800 0.628381 0.594367 O\n0.606842 0.939102 0.625785 O\n0.060898 0.393158 0.374215 O\n0.371619 0.054200 0.405633 O\n0.313886 0.641364 0.703171 O\n0.635415 0.328338 0.694563 O\n0.671662 0.364585 0.305437 O\n0.358636 0.686114 0.296829 O\n0.707159 0.688458 0.953698 O\n0.311542 0.292841 0.046302 O\n",
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"energy": -194.26623029,
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"spacegroup": 5
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{
"id": "mp-1175489",
"created_at": "2022-09-04T14:48:23.485050Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.051490 0.000000 0.000000\n-1.630580 4.830967 0.000000\n-0.336646 -0.305994 11.690769\nLi Mn Co O\n9 2 5 16\ndirect\n0.000000 0.500000 0.000000 Li\n0.503526 0.497359 0.121992 Li\n0.003953 0.503240 0.247583 Li\n0.498586 0.498851 0.375685 Li\n0.000000 0.500000 0.500000 Li\n0.501414 0.501149 0.624315 Li\n0.996047 0.496760 0.752417 Li\n0.496474 0.502641 0.878008 Li\n0.500000 0.000000 0.000000 Li\n0.997826 0.992846 0.877862 Mn\n0.002174 0.007154 0.122138 Mn\n0.505589 0.008019 0.243862 Co\n0.004616 0.001232 0.375430 Co\n0.500000 0.000000 0.500000 Co\n0.995384 0.998768 0.624570 Co\n0.494411 0.991981 0.756138 Co\n0.228753 0.763367 0.874852 O\n0.781293 0.774176 0.998694 O\n0.254511 0.782517 0.134757 O\n0.765036 0.785214 0.241039 O\n0.253945 0.769660 0.381762 O\n0.759131 0.764797 0.498715 O\n0.258353 0.778234 0.631570 O\n0.749518 0.771001 0.754721 O\n0.771247 0.236633 0.125148 O\n0.250482 0.228999 0.245279 O\n0.741647 0.221766 0.368430 O\n0.240869 0.235203 0.501285 O\n0.746055 0.230340 0.618238 O\n0.234964 0.214786 0.758961 O\n0.745489 0.217483 0.865243 O\n0.218707 0.225824 0.001306 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.208154022305811,
"density_atomic": 0.11216395915145079,
"volume": 285.2966339819692,
"volume_molar": 5.369051525605055,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.89341998,
"energy_per_atom": -6.527919374375,
"energy_above_hull": null,
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"energy_uncorrected": -186.37541998,
"band_gap": 0.9789000000000004,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 13.9972726,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:12.484000Z",
"spacegroup": 2
},
{
"id": "mp-6036",
"created_at": "2022-09-04T14:48:23.516652Z",
"structure_string": "Ca1 Cu3 Ru4 O12\n1.0\n-3.749661 3.749661 3.749661\n3.749661 -3.749661 3.749661\n3.749661 3.749661 -3.749661\nCa Cu Ru O\n1 3 4 12\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Ru\n0.500000 0.000000 0.000000 Ru\n0.000000 0.500000 0.000000 Ru\n0.500000 0.500000 0.500000 Ru\n0.693630 0.827713 0.521343 O\n0.693630 0.172287 0.865916 O\n0.306370 0.827713 0.134084 O\n0.306370 0.172287 0.478657 O\n0.827713 0.521343 0.693630 O\n0.172287 0.865916 0.693630 O\n0.827713 0.134084 0.306370 O\n0.172287 0.478657 0.306370 O\n0.521343 0.693630 0.827713 O\n0.865916 0.693630 0.172287 O\n0.134084 0.306370 0.827713 O\n0.478657 0.306370 0.172287 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"Ru",
"O"
],
"chemical_system": "Ca-Cu-O-Ru",
"density": 6.511974883690851,
"density_atomic": 0.09484053324234416,
"volume": 210.88029892128918,
"volume_molar": 6.3497542180743975,
"formula_full": "Ca1 Cu3 Ru4 O12",
"formula_reduced": "CaCu3(RuO3)4",
"formula_anonymous": "AB3C4D12",
"energy": -140.20866171,
"energy_per_atom": -7.0104330855,
"energy_above_hull": null,
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"decomposes_to": null,
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"energy_uncorrected": -131.96466171,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:39:11.382000Z",
"spacegroup": 204
},
{
"id": "mp-37014",
"created_at": "2022-09-04T14:48:23.188917Z",
"structure_string": "Gd2 Pa2 O8\n1.0\n-2.721718 2.721718 5.409705\n2.721718 -2.721718 5.409705\n2.721718 2.721718 -5.409705\nGd Pa O\n2 2 8\ndirect\n0.500000 0.500000 0.000000 Gd\n0.250000 0.750000 0.500000 Gd\n0.000000 0.000000 0.000000 Pa\n0.750000 0.250000 0.500000 Pa\n0.875000 0.360747 0.985747 O\n0.639253 0.125000 0.014253 O\n0.375000 0.360747 0.485747 O\n0.110747 0.625000 0.985747 O\n0.375000 0.889253 0.014253 O\n0.875000 0.889253 0.514253 O\n0.110747 0.125000 0.485747 O\n0.639253 0.625000 0.514253 O\n",
"nsites": 12,
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"elements": [
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"Pa",
"O"
],
"chemical_system": "Gd-O-Pa",
"density": 9.370655953745825,
"density_atomic": 0.07486199918664846,
"volume": 160.29494443611097,
"volume_molar": 8.044322654255327,
"formula_full": "Gd2 Pa2 O8",
"formula_reduced": "GdPaO4",
"formula_anonymous": "ABC4",
"energy": -136.52503772,
"energy_per_atom": -11.377086476666667,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -131.02903772,
"band_gap": 2.0697,
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"is_magnetic": true,
"total_magnetization": 13.9999164,
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"updated_at": "2021-11-28T01:39:11.088000Z",
"spacegroup": 141
},
{
"id": "mp-759093",
"created_at": "2022-09-04T14:48:18.057544Z",
"structure_string": "Li4 Mn4 F12\n1.0\n5.048173 0.000000 0.000000\n0.000000 5.385453 0.000000\n0.000000 0.000000 9.006966\nLi Mn F\n4 4 12\ndirect\n0.000000 0.250000 0.187767 Li\n0.000000 0.750000 0.812233 Li\n0.500000 0.750000 0.687767 Li\n0.500000 0.250000 0.312233 Li\n0.000000 0.750000 0.401882 Mn\n0.000000 0.250000 0.598118 Mn\n0.500000 0.750000 0.098118 Mn\n0.500000 0.250000 0.901882 Mn\n0.781222 0.914748 0.587347 F\n0.781222 0.414748 0.412653 F\n0.750000 0.452254 0.750000 F\n0.750000 0.952254 0.250000 F\n0.718778 0.414748 0.087347 F\n0.718778 0.914748 0.912653 F\n0.281222 0.085252 0.087347 F\n0.281222 0.585252 0.912653 F\n0.250000 0.547746 0.250000 F\n0.250000 0.047746 0.750000 F\n0.218778 0.085252 0.412653 F\n0.218778 0.585252 0.587347 F\n",
"nsites": 20,
"nelements": 3,
"elements": [
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"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 3.2244964445956352,
"density_atomic": 0.0816761019512842,
"volume": 244.86966838756607,
"volume_molar": 7.373198054422225,
"formula_full": "Li4 Mn4 F12",
"formula_reduced": "LiMnF3",
"formula_anonymous": "ABC3",
"energy": -127.57993137,
"energy_per_atom": -6.3789965685,
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"updated_at": "2021-11-28T01:38:49.135000Z",
"spacegroup": 52
},
{
"id": "mp-1185733",
"created_at": "2022-09-04T14:48:23.188610Z",
"structure_string": "Mg16 Ti1 Al12\n1.0\n5.225569 -7.481646 0.000000\n5.225569 7.481646 0.000000\n-5.486186 0.000000 7.292692\nMg Ti Al\n16 1 12\ndirect\n0.656338 0.996029 0.996029 Mg\n0.280235 0.599401 0.599401 Mg\n0.720798 0.315556 0.315556 Mg\n0.005350 0.005350 0.005350 Mg\n0.001095 0.687706 0.395837 Mg\n0.395837 0.001095 0.687706 Mg\n0.599401 0.599401 0.280235 Mg\n0.996029 0.996029 0.656338 Mg\n0.687706 0.395837 0.001095 Mg\n0.315556 0.720798 0.315556 Mg\n0.315556 0.315556 0.720798 Mg\n0.687706 0.001095 0.395837 Mg\n0.996029 0.656338 0.996029 Mg\n0.599401 0.280235 0.599401 Mg\n0.395837 0.687706 0.001095 Mg\n0.001095 0.395837 0.687706 Mg\n0.361365 0.361365 0.361365 Ti\n0.177384 0.809651 0.809651 Al\n0.807729 0.625691 0.625691 Al\n0.008701 0.366542 0.189195 Al\n0.366542 0.189195 0.008701 Al\n0.625691 0.807729 0.625691 Al\n0.189195 0.366542 0.008701 Al\n0.809651 0.177384 0.809651 Al\n0.809651 0.809651 0.177384 Al\n0.189195 0.008701 0.366542 Al\n0.625691 0.625691 0.807729 Al\n0.366542 0.008701 0.189195 Al\n0.008701 0.189195 0.366542 Al\n",
"nsites": 29,
"nelements": 3,
"elements": [
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],
"chemical_system": "Al-Mg-Ti",
"density": 2.2146966417548066,
"density_atomic": 0.050856841940478764,
"volume": 570.2280930841258,
"volume_molar": 11.841358075375823,
"formula_full": "Mg16 Ti1 Al12",
"formula_reduced": "Mg16TiAl12",
"formula_anonymous": "AB12C16",
"energy": -79.07062149,
"energy_per_atom": -2.726573154827586,
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"updated_at": "2021-11-28T01:38:54.807000Z",
"spacegroup": 160
},
{
"id": "mp-1228011",
"created_at": "2022-09-04T14:48:14.071819Z",
"structure_string": "Ba1 La2 Fe2 O5 F4\n1.0\n-2.011228 2.013590 11.197538\n2.011228 -2.013590 11.197538\n2.011228 2.013590 -11.197538\nBa La Fe O F\n1 2 2 5 4\ndirect\n0.508179 0.500000 0.008179 Ba\n0.672047 0.676699 0.995348 La\n0.318650 0.323301 0.995348 La\n0.919790 0.911888 0.007901 Fe\n0.096013 0.088112 0.007901 Fe\n0.907974 0.398744 0.509230 O\n0.411376 0.899291 0.512085 O\n0.110485 0.601256 0.509230 O\n0.612794 0.100709 0.512085 O\n0.010613 0.000000 0.010613 O\n0.268992 0.749957 0.519035 F\n0.769078 0.250043 0.519035 F\n0.209123 0.179118 0.030004 F\n0.850886 0.820882 0.030004 F\n",
"nsites": 14,
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"elements": [
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"density": 6.250856394906464,
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"volume": 181.39064644767626,
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"formula_full": "Ba1 La2 Fe2 O5 F4",
"formula_reduced": "BaLa2Fe2O5F4",
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"energy": -105.66201421,
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"updated_at": "2021-11-28T01:38:43.308000Z",
"spacegroup": 44
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{
"id": "mp-1216968",
"created_at": "2022-09-04T14:48:18.122475Z",
"structure_string": "U5 B4 Rh15\n1.0\n4.216678 0.000000 0.000000\n0.000000 4.216678 0.000000\n0.000000 0.000000 20.795270\nU B Rh\n5 4 15\ndirect\n0.000000 0.000000 0.907699 U\n0.000000 0.000000 0.092301 U\n0.000000 0.000000 0.296509 U\n0.000000 0.000000 0.500000 U\n0.000000 0.000000 0.703491 U\n0.500000 0.500000 0.188515 B\n0.500000 0.500000 0.396837 B\n0.500000 0.500000 0.603163 B\n0.500000 0.500000 0.811485 B\n0.500000 0.500000 0.907894 Rh\n0.500000 0.500000 0.092106 Rh\n0.500000 0.500000 0.295191 Rh\n0.500000 0.500000 0.500000 Rh\n0.500000 0.500000 0.704809 Rh\n0.500000 0.000000 0.000000 Rh\n0.500000 0.000000 0.196416 Rh\n0.500000 0.000000 0.398886 Rh\n0.500000 0.000000 0.601114 Rh\n0.500000 0.000000 0.803584 Rh\n0.000000 0.500000 0.000000 Rh\n0.000000 0.500000 0.196416 Rh\n0.000000 0.500000 0.398886 Rh\n0.000000 0.500000 0.601114 Rh\n0.000000 0.500000 0.803584 Rh\n",
"nsites": 24,
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"elements": [
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"density": 12.471394295156719,
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"volume": 369.7476646322548,
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"formula_full": "U5 B4 Rh15",
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"formula_anonymous": "A4B5C15",
"energy": -207.28105836,
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"updated_at": "2021-11-28T01:38:44.530000Z",
"spacegroup": 123
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{
"id": "mp-1215809",
"created_at": "2022-09-04T14:48:18.245855Z",
"structure_string": "Zr12 Ti4 Ni8 O1\n1.0\n7.283951 -4.206653 0.000000\n7.283951 4.206653 0.000000\n4.854511 0.000000 6.869177\nZr Ti Ni O\n12 4 8 1\ndirect\n0.432817 0.432817 0.819417 Zr\n0.819417 0.432817 0.432817 Zr\n0.432817 0.819417 0.432817 Zr\n0.818593 0.818593 0.429303 Zr\n0.429303 0.818593 0.818593 Zr\n0.818593 0.429303 0.818593 Zr\n0.567183 0.567183 0.180583 Zr\n0.180583 0.567183 0.567183 Zr\n0.567183 0.180583 0.567183 Zr\n0.181407 0.181407 0.570697 Zr\n0.570697 0.181407 0.181407 Zr\n0.181407 0.570697 0.181407 Zr\n0.000000 0.000000 0.000000 Ti\n0.000000 0.500000 0.000000 Ti\n0.500000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.790587 0.790587 0.790587 Ni\n0.796410 0.110340 0.796410 Ni\n0.110340 0.796410 0.796410 Ni\n0.796410 0.796410 0.110340 Ni\n0.209413 0.209413 0.209413 Ni\n0.203590 0.889660 0.203590 Ni\n0.889660 0.203590 0.203590 Ni\n0.203590 0.203590 0.889660 Ni\n0.500000 0.500000 0.500000 O\n",
"nsites": 25,
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"density": 6.988782298798813,
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"volume": 420.9576512638606,
"volume_molar": 10.140264919639844,
"formula_full": "Zr12 Ti4 Ni8 O1",
"formula_reduced": "Zr12Ti4Ni8O",
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"energy": -179.60553148000002,
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"updated_at": "2021-11-28T01:38:37.776000Z",
"spacegroup": 166
},
{
"id": "mp-1212030",
"created_at": "2022-09-04T14:48:21.720733Z",
"structure_string": "Ir1 N7 Cl1 O6\n1.0\n-3.582748 3.582748 5.050357\n3.582748 -3.582748 5.050357\n3.582748 3.582748 -5.050357\nIr N Cl O\n1 7 1 6\ndirect\n0.838113 0.838113 0.000000 Ir\n0.052017 0.552017 0.500000 N\n0.552017 0.052017 0.500000 N\n0.605480 0.980639 0.000000 N\n0.980639 0.605480 0.000000 N\n0.605480 0.605480 0.624841 N\n0.980639 0.980639 0.375159 N\n0.009931 0.009931 0.000000 N\n0.575611 0.575611 0.000000 Cl\n0.427929 0.927929 0.500000 O\n0.927929 0.427929 0.500000 O\n0.114754 0.766275 0.651521 O\n0.114754 0.463233 0.348479 O\n0.463233 0.114754 0.348479 O\n0.766275 0.114754 0.651521 O\n",
"nsites": 15,
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"elements": [
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],
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"density": 2.700547378938717,
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"volume": 259.3072112032354,
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{
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"structure_string": "Re4 Ni2 O12\n1.0\n4.762813 0.000000 0.000000\n0.000000 4.762813 0.000000\n0.000000 0.000000 8.487147\nRe Ni O\n4 2 12\ndirect\n0.500000 0.500000 0.347044 Re\n0.500000 0.500000 0.652956 Re\n0.000000 0.000000 0.847044 Re\n0.000000 0.000000 0.152956 Re\n0.500000 0.500000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.218877 0.781123 0.000000 O\n0.210768 0.789232 0.324105 O\n0.210768 0.789232 0.675895 O\n0.781123 0.218877 0.000000 O\n0.789232 0.210768 0.324105 O\n0.789232 0.210768 0.675895 O\n0.289232 0.289232 0.175895 O\n0.281123 0.281123 0.500000 O\n0.289232 0.289232 0.824105 O\n0.710768 0.710768 0.175895 O\n0.718877 0.718877 0.500000 O\n0.710768 0.710768 0.824105 O\n",
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],
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{
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]
}